#METABOLOMICS WORKBENCH hormel101_20170203_114724 DATATRACK_ID:839 STUDY_ID:ST000549 ANALYSIS_ID:AN000838 PROJECT_ID:PR000383 VERSION 1 CREATED_ON February 9, 2017, 9:21 am #PROJECT PR:PROJECT_TITLE Mayo Metabolomics Pilot and Feasibility Award: Role of muscle insulin and IGF-1 PR:PROJECT_TITLE signaling on serum and muscle metabolite profiles PR:PROJECT_SUMMARY Skeletal muscle insulin resistance is a cardinal feature of the pathogenesis of PR:PROJECT_SUMMARY type 2 diabetes. Insulin and IGF-1 signal through their highly related receptors PR:PROJECT_SUMMARY to impact on many aspects of muscle physiology including glucose homeostasis, PR:PROJECT_SUMMARY protein metabolism, and mitochondrial function. Early physiological studies, as PR:PROJECT_SUMMARY well as recent large scale metabolomic studies, have shown that changes in PR:PROJECT_SUMMARY specific pools of circulating amino acid metabolites, such as branched chain PR:PROJECT_SUMMARY amino acids (BCAAs), are associated with insulin resistance and can predict PR:PROJECT_SUMMARY future diabetes, but the source and impact of these changes in amino acids are PR:PROJECT_SUMMARY not fully understood. We have recently generated mice which lack insulin PR:PROJECT_SUMMARY receptors (IR) or IGF-1 receptors (IGF1R) or both in muscle using Cre lox PR:PROJECT_SUMMARY recombination. We find that mice which lack only IR or only IGF1R in muscle show PR:PROJECT_SUMMARY minimal changes in muscle mass, but do display increases in proteasomal activity PR:PROJECT_SUMMARY and autophagy in muscle. On the other hand, mice with combined loss of both IR PR:PROJECT_SUMMARY and IGF1R display markedly decreased muscle mass and enhanced degradation PR:PROJECT_SUMMARY pathways, associated with increased protein synthesis, and display changes in PR:PROJECT_SUMMARY mitochondrial gene regulation, indicating that both receptors can compensate to PR:PROJECT_SUMMARY some extent for loss of the other. We hypothesize that IR and IGF1R signaling in PR:PROJECT_SUMMARY muscle coordinate amino acid metabolite turnover and fuel PR:PROJECT_SUMMARY substrate/mitochondrial metabolism, and that in insulin resistant states, PR:PROJECT_SUMMARY changes in protein metabolism and mitochondrial function disrupt relative PR:PROJECT_SUMMARY proportions of amino acid metabolites, which in turn contribute to diabetes risk PR:PROJECT_SUMMARY and/or muscle pathology. We propose to test this hypothesis by performing large PR:PROJECT_SUMMARY scale metabolomics on serum and muscle from mice lacking IR, IGF1R or both in PR:PROJECT_SUMMARY muscle, and we will compare these changes to both insulin deficient PR:PROJECT_SUMMARY streptozotocin-treated and insulin resistant diet-induced obese mouse models. To PR:PROJECT_SUMMARY gain insight into which pathways are critical for metabolite changes, we will PR:PROJECT_SUMMARY also treat mice with specific inhibitors of mTOR, a common protein synthesis PR:PROJECT_SUMMARY pathway, as well as inhibitors of autophagy or proteasomal degradation and PR:PROJECT_SUMMARY determine metabolite concentrations in muscle and serum. These studies will PR:PROJECT_SUMMARY identify specific pathways that impact amino acid and mitochondrial metabolite PR:PROJECT_SUMMARY flux which are perturbed in insulin resistant states, and potentially provide PR:PROJECT_SUMMARY insights into how changes in amino acid metabolites contribute to diabetes risk. PR:INSTITUTE Mayo Clinic PR:LAST_NAME O''Neill PR:FIRST_NAME Brian PR:ADDRESS One Joslin Place, Boston, MA 02215 PR:EMAIL brian.o''neill@joslin.harvard.edu PR:PHONE 617-309-2400 #STUDY ST:STUDY_TITLE Investigating large scale metabolomics in mice serum lacking insulin receptors ST:STUDY_TITLE and IGF-1 receptors ST:STUDY_SUMMARY Large scale metabolomics from control, M-IR-/-, M-IGF1R-/- , and MIGIRKO mice ST:STUDY_SUMMARY serum. Also compare mice on a chow diet to mice on a high fat diet (HFD). ST:INSTITUTE Mayo Clinic ST:LAST_NAME O''Neill ST:FIRST_NAME Brian ST:ADDRESS One Joslin Place, Boston, MA 02215 ST:EMAIL brian.o''neill@joslin.harvard.edu ST:PHONE 617-309-2400 #SUBJECT SU:SUBJECT_TYPE Mouse SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10900 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 867 19jan15_44 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 740 19jan15_45 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 1191 19jan15_46 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 1227 19jan15_47 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 1192 19jan15_48 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 783 19jan15_49 Group:Control | Genotype:IGFR lox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 869 19jan15_50 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 865 19jan15_51 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 780 19jan15_52 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 743 19jan15_53 Group:Control | Genotype:IGFR lox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 741 19jan15_54 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 189 19jan15_55 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 1236 19jan15_56 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 817 19jan15_57 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 546 19jan15_58 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 723 19jan15_59 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 721 19jan15_60 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 813 19jan15_61 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 814 19jan15_62 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 742 19jan15_63 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 193 19jan15_64 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 1195 19jan15_65 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 722 19jan15_66 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 1226 19jan15_67 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 719 19jan15_68 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 1228 19jan15_69 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 185 19jan15_70 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 747 19jan15_71 Group:Control | Genotype:IGFR lox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 191 19jan15_72 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 1238 19jan15_73 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 781 19jan15_74 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 1193 19jan15_75 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 1221 19jan15_76 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 549 19jan15_77 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 850 19jan15_78 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 864 19jan15_79 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 551 19jan15_80 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=NHILIC SUBJECT_SAMPLE_FACTORS 867 19jan15_04-r001 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 740 19jan15_05 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 1191 19jan15_06 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 1227 19jan15_07 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 1192 19jan15_08 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 783 19jan15_09 Group:Control | Genotype:IGFR lox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 869 19jan15_10 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 865 19jan15_11 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 780 19jan15_12 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 743 19jan15_13 Group:Control | Genotype:IGFR lox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 741 19jan15_14 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 189 19jan15_15 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 1236 19jan15_16 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 817 19jan15_17 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 546 19jan15_18 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 723 19jan15_19 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 721 19jan15_20 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 813 19jan15_21 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 814 19jan15_22 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 742 19jan15_23 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 193 19jan15_24 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 1195 19jan15_25 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 722 19jan15_26 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 1226 19jan15_27 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 719 19jan15_28 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 1228 19jan15_29 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 185 19jan15_30 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 747 19jan15_31 Group:Control | Genotype:IGFR lox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 191 19jan15_32 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 1238 19jan15_33 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 781 19jan15_34 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 1193 19jan15_35 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 1221 19jan15_36 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 549 19jan15_37 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 850 19jan15_38 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 864 19jan15_39 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 551 19jan15_40 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=PHILIC SUBJECT_SAMPLE_FACTORS 867 05jan15_04-r001 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 867 05jan15_04-r002 Group:HFD | Genotype:Irlox replicate=2; Diet=High Fat Diet; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 740 05jan15_05-r001 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 740 05jan15_05-r002 Group:IGFRKO | Genotype:IGFR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1191 05jan15_06-r001 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1191 05jan15_06-r002 Group:CD | Genotype:Irlox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1227 05jan15_07-r001 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1227 05jan15_07-r002 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1192 05jan15_08-r001 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1192 05jan15_08-r002 Group:CD | Genotype:Irlox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 783 05jan15_09-r001 Group:Control | Genotype:IGFR lox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 783 05jan15_09-r002 Group:Control | Genotype:IGFR lox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 869 05jan15_10-r001 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 869 05jan15_10-r002 Group:HFD | Genotype:Irlox replicate=2; Diet=High Fat Diet; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 865 05jan15_11-r001 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 865 05jan15_11-r002 Group:HFD | Genotype:Irlox replicate=2; Diet=High Fat Diet; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 780 05jan15_12-r001 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 780 05jan15_12-r002 Group:IGFRKO | Genotype:IGFR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 743 05jan15_13-r001 Group:Control | Genotype:IGFR lox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 743 05jan15_13-r002 Group:Control | Genotype:IGFR lox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 741 05jan15_14-r001 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 741 05jan15_14-r002 Group:IGFRKO | Genotype:IGFR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 189 05jan15_15-r001 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 189 05jan15_15-r002 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1236 05jan15_16-r001 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1236 05jan15_16-r002 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 817 05jan15_17-r001 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 817 05jan15_17-r002 Group:IRKO | Genotype:IR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 546 05jan15_18-r001 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 546 05jan15_18-r002 Group:Control | Genotype:Irlox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 723 05jan15_19-r001 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 723 05jan15_19-r002 Group:IRKO | Genotype:IR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 721 05jan15_20-r001 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 721 05jan15_20-r002 Group:Control | Genotype:Irlox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 813 05jan15_21-r001 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 813 05jan15_21-r002 Group:Control | Genotype:Irlox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 814 05jan15_22-r001 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 814 05jan15_22-r002 Group:IRKO | Genotype:IR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 742 05jan15_23-r001 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 742 05jan15_23-r002 Group:IGFRKO | Genotype:IGFR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 193 05jan15_24-r001 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 193 05jan15_24-r002 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1195 05jan15_25-r001 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1195 05jan15_25-r002 Group:CD | Genotype:Irlox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 722 05jan15_26-r001 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 722 05jan15_26-r002 Group:IRKO | Genotype:IR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1226 05jan15_27-r001 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1226 05jan15_27-r002 Group:Control | Genotype:IRlox IGFR lox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 719 05jan15_28-r001 Group:Control | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 719 05jan15_28-r002 Group:Control | Genotype:Irlox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1228 05jan15_29-r001 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1228 05jan15_29-r002 Group:Control | Genotype:IRlox IGFR lox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 185 05jan15_30-r001 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 185 05jan15_30-r002 Group:Control | Genotype:IRlox IGFR lox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 747 05jan15_31-r001 Group:Control | Genotype:IGFR lox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 747 05jan15_31-r002 Group:Control | Genotype:IGFR lox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 191 05jan15_32-r001 Group:Control | Genotype:IRlox IGFR lox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 191 05jan15_32-r002 Group:Control | Genotype:IRlox IGFR lox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1238 05jan15_33-r001 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1238 05jan15_33-r002 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 781 05jan15_34-r001 Group:IGFRKO | Genotype:IGFR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 781 05jan15_34-r002 Group:IGFRKO | Genotype:IGFR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1193 05jan15_35-r001 Group:CD | Genotype:Irlox replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1193 05jan15_35-r002 Group:CD | Genotype:Irlox replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1221 05jan15_36-r001 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 1221 05jan15_36-r002 Group:MIGIRKO | Genotype:IR -/- IGFR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 549 05jan15_37-r001 Group:IRKO | Genotype:IR -/- replicate=1; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 549 05jan15_37-r002 Group:IRKO | Genotype:IR -/- replicate=2; Diet=Chow; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 850 05jan15_38-r001 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 850 05jan15_38-r002 Group:HFD | Genotype:Irlox replicate=2; Diet=High Fat Diet; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 864 05jan15_39-r001 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=PC18 SUBJECT_SAMPLE_FACTORS 864 05jan15_39-r002 Group:HFD | Genotype:Irlox replicate=2; Diet=High Fat Diet; chromatography=PC18 SUBJECT_SAMPLE_FACTORS - 05jan15_40-r001 Group:HFD | Genotype:Irlox replicate=1; Diet=High Fat Diet; chromatography=PC18 SUBJECT_SAMPLE_FACTORS - 05jan15_40-r002 Group:HFD | Genotype:Irlox replicate=2; Diet=High Fat Diet; chromatography=PC18 #COLLECTION CO:COLLECTION_SUMMARY mouse serum #TREATMENT TR:TREATMENT_SUMMARY Mice lacking insulin receptors (IR -/- genotype, IRKO group), or IGF-1 receptors TR:TREATMENT_SUMMARY (ICF-1 -/- genotype, IGFRKO group), or both (MIGIRKO group) were generated using TR:TREATMENT_SUMMARY Cre lox recombination. Controls (group control and CD) were IR lox/lox, IGF-1 TR:TREATMENT_SUMMARY lox/lox, or both genotypes. Additional, 10 mice were included that were fed TR:TREATMENT_SUMMARY different diets for 8 weeks, chow or high fat diet (group HFD). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY large scale metabolomics in mouse serum #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Waters Acquity BEH Amide (150 x 2.1mm, 1.7um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6550 QTOF MS:INSTRUMENT_TYPE QTOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples 19jan15_44 19jan15_45 19jan15_46 19jan15_47 19jan15_48 19jan15_49 19jan15_50 19jan15_51 19jan15_52 19jan15_53 19jan15_54 19jan15_55 19jan15_56 19jan15_57 19jan15_58 19jan15_59 19jan15_60 19jan15_61 19jan15_62 19jan15_63 19jan15_64 19jan15_65 19jan15_66 19jan15_67 19jan15_68 19jan15_69 19jan15_70 19jan15_71 19jan15_72 19jan15_73 19jan15_74 19jan15_75 19jan15_76 19jan15_77 19jan15_78 19jan15_79 19jan15_80 Factors Group:HFD | Genotype:Irlox Group:IGFRKO | Genotype:IGFR -/- Group:CD | Genotype:Irlox Group:MIGIRKO | Genotype:IR -/- IGFR -/- Group:CD | Genotype:Irlox Group:Control | Genotype:IGFR lox Group:HFD | Genotype:Irlox Group:HFD | Genotype:Irlox Group:IGFRKO | Genotype:IGFR -/- Group:Control | Genotype:IGFR lox Group:IGFRKO | Genotype:IGFR -/- Group:MIGIRKO | Genotype:IR -/- IGFR -/- Group:MIGIRKO | Genotype:IR -/- IGFR -/- Group:IRKO | Genotype:IR -/- Group:Control | Genotype:Irlox Group:IRKO | Genotype:IR -/- Group:Control | Genotype:Irlox Group:Control | Genotype:Irlox Group:IRKO | Genotype:IR -/- Group:IGFRKO | Genotype:IGFR -/- Group:MIGIRKO | Genotype:IR -/- IGFR -/- Group:CD | Genotype:Irlox Group:IRKO | Genotype:IR -/- Group:Control | Genotype:IRlox IGFR lox Group:Control | Genotype:Irlox Group:Control | Genotype:IRlox IGFR lox Group:Control | Genotype:IRlox IGFR lox Group:Control | Genotype:IGFR lox Group:Control | Genotype:IRlox IGFR lox Group:MIGIRKO | Genotype:IR -/- IGFR -/- Group:IGFRKO | Genotype:IGFR -/- Group:CD | Genotype:Irlox Group:MIGIRKO | Genotype:IR -/- IGFR -/- Group:IRKO | Genotype:IR -/- Group:HFD | Genotype:Irlox Group:HFD | Genotype:Irlox Group:IRKO | Genotype:IR -/- 576.047@0.663723 1 1 1 1 1 1 1 1 1 1 2011 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2053 1 1 1 1 1 1 1 1 1 540.0896@0.667523 1 11262 1 1 2296 12123 1 1 1 1 7308 1 1 1 1 1 1 1 11118 1 1 1 1 1 4045 1 1 12020 1596 1 12129 1 1 2204 1 1 1 642.0277@0.66706985 1 16920 1 1 3366 17777 1 1 1 1 20643 1 1 1 1 1 1 1 18442 1 1 1 1 1 10565 1 1 1 2570 1 1 1 1 1 1 1 1 542.0889@0.667052 1 1 1 1 1 1 1 1 1 1 4137 1 1 1 1 1 1 1 1 1 1 1 1 1 1556 1 1 1 1 1 1 1 1 1 1 1 1 538.0921@0.667706 1 3793 1 1 1 1 1 1 1 1 4400 1 1 1 1 1 1 1 3186 1 1 1 1 1 1 1 1 4330 1 1 6947 1 1 1 1 1 1 584.0858@0.6764128 1 1 1 1 1 1 1 1 1 1954 2174 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1694 1 1 1 1 1 1 1 1 1 610.0632@0.681 1 1 1 1 1 1 1 1 1 1 1922 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 423.9894@0.7004206 1 1 1 1 2564 1 1 1 1 1 1751 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C6 H3 O5 114181 111159 111400 117027 123152 121002 115196 116966 117805 1 118456 116296 120974 117816 114281 113073 124676 120207 122443 122734 126458 128087 122064 121789 122335 118455 121295 123814 116144 125748 117450 133732 131023 125306 120751 122432 124242 C7 H3 N S 147021 134580 138717 132766 152091 149891 145342 155144 140371 147139 143115 146397 152004 144734 145563 144129 1 146437 138661 139627 151191 143102 140545 137929 136871 133983 140395 137021 138129 142128 133119 148399 132870 135525 138713 130121 128761 112.0072@0.701957 1 1 1 1 9717 1 1 1 8212 1 9199 9228 8567 1 1 10663 1 1 1 1 1 1 1 10831 8859 1 1 1 10569 1 10307 11732 9405 10296 1 1 1 C5 H N3 O3 33439 30035 29580 34237 35357 34937 31614 34683 31104 29939 34238 30246 35552 34927 33355 1 34515 30079 32951 30869 33068 37353 1 31383 29836 34746 30494 32085 33062 35264 32412 33279 29276 30165 29207 30197 31805 Perfluorooctanesulfonic acid 38182 446095 513629 175647 577231 425485 81584 65045 472680 556847 480775 318851 464224 404460 448684 506906 1 380321 374832 525560 340497 739487 532873 377309 456912 374130 334583 467414 404676 82734 202709 595219 393670 472373 64146 54676 390137 C16 H4 N O13 S 1 7163 7128 1 8203 6290 1 1 8923 9836 8506 6434 7791 1 1 1 1 1 5696 1 1 1 8280 6063 7985 1 1 7902 7331 1 3308 6693 6434 6313 1 1 1 106.9676@0.71222687 28476 1 1 6334 11250 1 1 1 1 1 7189 1 5348 1 26100 1 1 14404 27584 1 1 1 1 1 64405 1 1 1 1 3709 1 1 1 2469 1 1 1 C13 H6 N O10 S2 1 24211 17392 1 22140 24611 1 1 25181 35233 30910 21068 26105 27960 31052 32592 33707 25460 21520 22615 1 1 27744 24375 32160 27567 22978 27473 28030 5777 11462 18084 25414 30205 1 1 25352 460.0598@0.714 1 1 1 1 1 1 1 1 1 1 1733 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 356.8314@0.7173963 1 6590 4912 1 1 1 1 1 5873 1 6599 1 1 1 1 1 1 1 5383 1 1 1 1 1 1 1 1 1 1 3399 1 1 1 1 1 1 1 C8 H2 Cl N O3 S5 1 10627 9313 1 24056 1 1 1 10985 1 12293 1 1 21157 1 1 1 16410 11229 9280 1 1 19187 1 10055 1 37458 15829 1 5451 2556 20775 1 31680 1 1 23138 352.8355@0.7179183 1 1 1 1 7998 1 1 1 5759 1 6568 97373 80173 1 44495 1 1 1 5427 5014 94081 1 1 62691 4774 51982 1 5120 110557 1 1 1 64493 9183 1 1 7668 281.802@0.7217075 1 60590 72312 1 40437 71513 1 81826 41734 1 104681 48115 68670 85048 1 1 119865 84434 53060 1 99696 1 1 20209 33034 1 28877 1 22978 1 1 85017 1 1 1 1 1 279.804@0.7224 1 25014 33517 12982 1 1 1 30737 1 1 42933 1 26366 38989 1 176286 49807 36524 1 1 1 1 159789 10091 1 23163 1 144132 1 1 1 34989 121823 1 145439 45966 1 C22 H12 N S2 1 1 4693 58098 11121 17768 1 1 24815 1 3549 1 1 7043 9752 66406 49396 29862 5337 14005 1 1 5753 58376 99719 79202 15446 13118 1 1 5450 8616 184843 1 1 1 5975 C7 H3 N3 S4 1 11517 1 1 6588 1 1 1 7433 1 13849 1 1 12761 1 1 1 1 5847 8596 1 1 1 2126 1 5576 11885 8915 3347 1 4946 1 1 1 1 1 1 220.0039@0.73825043 1 5170 1 1 1 7168 1 1 1 15806 10168 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8727 3289 1 1 1 1 3655 1 1 1 C16 H18 O2 S3 1 22234 1 6385 9697 16993 1 1 25289 18101 7060 1 1 1 13071 12097 8024 1 2901 33404 1 1 1 5610 22083 17363 8287 44086 1 1 5920 12005 21424 19159 1 1 1 401.9685@0.7297001 1 18554 1 1 1 1 1 1 1 1 21807 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14713 1 1 1 1 1 1 1 1 1 Norwogonin 1 36178 1 1 14639 1 1 1 12275 55647 23758 92813 133469 1 1 1 1 1 14838 66567 71472 1 10752 4649 1 7768 11427 6665 120761 51047 6244 1 4760 3754 1 1 1 C17 H N O S3 1 11777 4981 1 9131 11511 1 1 5974 6757 12688 2005 1 11974 1 1 1 7631 7654 8547 1 1 1 1 1 4809 12782 6041 1 1 5836 1 2262 1 1 1 1 C16 H6 N O2 1 25956 28766 1 1 16094 1 1 34433 42075 19878 9243 12954 1 1 1 1 1 1 27307 1 1 1 13121 5863 8269 1 1 12630 1 1 1 12756 1 1 1 1 344.9362@0.73 1 1 1 1 1 1 1 1 1 1 2911 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1110.9939@0.73019624 1 1 1 1 1 1 1 1 1 1 2011 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2760 1 1 1 1 1 1 1 1 1 Hydroquinone 1 126073 55588 1 79013 112029 1 1 87274 69796 155742 24459 24730 124532 17751 39442 86434 90454 72861 107732 1 1 15485 38452 14016 60355 125623 118503 44875 10629 63956 1 35156 21704 1 1 11326 3-Sulfocatechol 1 790252 329387 73249 461307 642166 1 1 518024 411469 891140 147235 143564 715049 122122 231811 541911 507580 384200 593497 92284 50475 85508 197360 77841 369701 763542 686281 254541 67823 320457 125506 179551 110042 1 1 63426 C16 H14 O3 S3 1 137534 26551 19044 52461 38874 1 1 58320 223930 101186 394467 583749 14223 1 9212 17087 26149 54777 242681 274861 4224 36335 20098 7594 27550 41251 29667 487843 202027 32209 1 18003 14221 1 1 1 176.9643@0.73219496 1 1 1 1 1 1 1 1 1 1 3152 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2454 1 1 1 1 1 1 1 1 1 5,7,4''-Trihydroxyflavanone 7-sulfate 1 31379 14662 1 33792 9218 1 1 11946 31211 18443 1 1 1 34346 1 1 7947 13329 29039 1 9934 20674 1 9236 1 9698 16458 1 1 1 12338 3706 41853 1 1 25300 228.0811@0.7324595 1 14124 9400 1 1 1 1 1 18735 1 3732 2780 1 1 1 1 1 1 1 1 1 1 1 4719 1704 1 1 1 2483 1 1 1 1 4576 1 1 1 p-Benzosemiquinone 1 5518 1 1 1 5226 1 1 1 1 6137 1 1 1 1 1 3161 4080 3539 5150 1 1 1 1 1 1 5889 5035 1 1 2603 1 1 1 1 1 1 366.0405@0.730324 1 9592 1 1 8094 1 1 1 1 8693 8010 1 1 1 12692 1 1 1 1 5412 1 1 1 1 1 1 1 9130 1 1 1 1 1 6709 1 1 10072 L-Ascorbic acid 23642 17392 29813 19659 16983 26696 34099 24165 35770 24181 18492 29050 30237 23740 23122 20880 24326 14350 9654 15244 18592 32420 13394 22251 14215 31727 20675 20733 13978 9821 12993 24513 19063 42932 20976 19769 32198 Ascorbate 2-sulfate 341706 258317 414512 315767 261985 365494 492963 372021 402786 345734 258099 430383 394888 337816 327636 298866 379485 227115 131208 250176 322920 483576 211827 314159 216901 450591 243202 325311 242563 181652 211896 358612 319665 570665 311219 330478 485850 180.8898@0.761401 1 1 1 1 1 4198 1 1 1 1 5788 1 1 1 1 1 1 17435 1 1 1 1 12471 1 1 1 1 4130 1 1 13093 1 1 1 1 1 1 288.0313@0.7381891 1 1 1 1 1 1 1 1 1 1 2575 1 1 1 1 1 1 1 1 1 1 1 1 3059 1 1 1 1 1 1 1 1 1 1 1 1 1 265.8979@0.7385855 1 1 1 1 1 1 1 1 1 1 2556 3735 3145 1 1 1 1 1 3944 1 1 1 1 1 1 1 1 2941 4416 1 2126 1 1 3733 1 1 1 353.0586@0.73733306 1 1 1 1 1 1 1 1 4036 1 2412 1 1 1 1 1 1 1 1 1 1 1 1 1 3472 3841 4114 1 1 1 1 1 3617 1 1 1 1 267.8959@0.73883706 1 1 2596 1 4389 1 1 1 1 1 3589 4753 1 1 1 1 1 1 3156 1 5172 2918 1 1 2992 3607 1 3075 1 1 1 1 3095 4714 1 1 1 C16 H14 O2 S3 1 120210 22632 21474 29503 22911 1 1 31016 178263 94933 119464 194729 18302 1 11503 37325 26139 60924 223113 105416 1 24544 25305 12559 35475 40000 19761 201491 75835 30911 1 31011 1 1 1 1 Anhydroglycinol 1 29167 6102 6250 9091 1 1 1 8186 43784 20770 30117 50869 1 1 1 10610 1 17515 55106 25466 1 5754 1 1 9631 11892 3852 54584 22366 8507 1 8525 1 1 1 1 596.7782@0.742 1 1 1 1 1 1 1 1 1 1 3647 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C25 H8 N5 1 2340 1 1 3780 6487 1 1 2744 1 1683 1 1 1 1 1 6772 1 1 7608 1 1 3278 1 4859 1 5510 4610 1 1 1 1 1 1 1 1 1 201.9936@0.74158907 1 15065 9530 8105 4210 16384 10265 1 1 1 11298 1 1 1 1 1 1 1 4345 19584 5171 1 1 8631 4904 1 9476 7306 6990 2726 1 2211 1 6501 1 1 5073 C8 H N O9 S3 1 21120 22838 1 1 1 1 1 16359 1 6159 17227 8003 1 1 1 1 1 1 1 1 1 1 26175 4430 1 1 13031 10798 1 13849 10192 22299 6645 1 1 1 C7 H2 Cl O 1 10315 8567 15982 13157 10831 17462 14320 7979 1 8583 10764 13714 1 21114 10475 11799 14243 24715 1 1 15716 12529 16196 20127 13646 1 10133 1 27104 10499 14856 15307 20222 13449 14058 22205 749.4338@0.7498965 1 1 1 1 1 1 1 1 1 1 7829 1 1 1 1 1 1 1 9403 1 1 1 1 1 1 1 1 1 1 1 8085 1 10528 1 1 1 1 C14 H17 N S4 1 13647 1 1 4388 21118 1 1 12988 21319 6499 14295 7768 1 8966 1 6849 1 1 1 1 1 20873 6743 3338 1 1 19486 4744 5220 8582 5833 21135 33820 1 1 6549 210.9938@0.747319 1 1 1 1 12949 1 1 1 1 1 44722 1 2541 26056 1 1 22271 49080 25136 1 1 1 1 1 1 1 28609 1 3115 1 9421 1 1 1 1 1 1 227.8376@0.74821645 1 21725 23524 1 1 1 1 1 1 1 4354 15973 1 1 1 1 1 1 1 14237 17551 1 1 28029 2454 1 1 1 9363 1 12285 9196 19655 1 1 1 1 546.6638@0.7537496 1 1 1 1 1 1 33642 1 1 1 2918 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24607 1 1 3708 1 359.7298@0.751189 464376 675401 1453360 639314 1159891 1324566 976136 979014 1410453 997146 1693619 843691 782577 1515139 1 1604594 1566434 1066274 1265036 1103198 1628312 643911 1409903 1 685750 707928 633505 1442473 750425 1 1146976 1255050 1037157 1 1013071 1151888 1 548.6616@0.75226074 15247 5028 25923 21852 24409 21254 1 19302 12062 5638 19059 10749 15432 21958 1 28887 16797 19484 22247 1 24432 15226 1 3848 21926 1 1 6299 6425 3687 21763 22292 1 1 21133 28680 1 723.4542@0.7535812 1 1 1 1 15080 1 1 1 1 1 95449 1 6964 1 1 1 1 1 1 1 1 1 1 1 5101 1 1 45790 7067 1 1 1 12518 1 1 1 1 C6 H S2 1 11604 1 9813 12201 1 1 12683 11683 1 12032 12045 12658 1 1 10547 11296 14181 10166 1 10687 1 10542 10329 1 11946 10864 10567 11746 12196 11283 11346 10313 1 10666 11017 1 441.685@0.7566686 1 6988 1 1 9688 14624 1 1 1 1 13730 1 6218 1 1 1 11522 1 8330 1 1 1 1 1 1 1 1 1 1 1 13052 1 1 1 1 1 1 138.9478@0.7550732 3469 3847 1 1 4230 1 1 5213 3945 4639 4279 4071 4438 3923 1 1 3976 1 3521 4829 4176 1 4165 3902 5245 1 5092 3120 3970 1 4885 1 4777 1 1 4093 1 216.0089@0.74275494 1 1 1 4427 1 1 1 1 1 8407 13114 3379 1 14684 1 1 1 1 1 1 3188 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C22 H10 N O3 1 11787 10272 1 23327 9750 1 1 8054 4442 16299 1 1 1 27379 4720 14311 7411 6937 16142 1 6404 1 1 9000 1 11256 15421 1 1 9839 6397 1 10443 1 1 7678 707.7583@0.7586267 1 4473 1 1 1 4559 1 1 1 1 3834 1 1 1 1 1 1 9092 4861 1 1 1 1 1 1 1 1 1 1 1 9589 1 1 1 1 1 1 C14 H4 N O3 1 9217 3173 1 1297 67551 2642 1 4585 1 7347 1 3480 1 1 1 43451 1 3444 5482 10780 1 1 7373 12550 22108 4774 4539 38345 1 6712 1 1736 6371 1 1 3985 669.5244@0.76208735 1 1 1 1 1 1 1 1 6813 1 5127 2073 1 1 1 2649 1 1 3033 1 10229 1 1 1 1 1 1 3370 2352 1 3553 4466 2779 1 8998 1 1 C42 H86 Cl2 O2 1 1 1 1 1 1 1 1 3956 1 3944 1 1 1 1 3005 1 1 2213 3364 8190 1 1 1 1 1 1 1 1 1 3397 1 1 1 1 1 1 685.7764@0.76063967 1 1 1 1 1 6857 1 1 1 1 11277 1 1 1 1 1 1 1 2211 1 1 1 1 1 1 1 1 8699 1 1 4446 1 1 1 1 1 1 667.5259@0.7606751 1 1 1 1 1 1 1 1 7258 1 5470 1 1 1 1 1 1 1 1 1 10406 1 1 1 1 1 1 3204 1 1 1 1 1 1 8787 1 1 643.5467@0.76290077 1 1 1 1 3454 1 1 1 15508 1 13654 2830 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8701 1 1 5580 1 1 1 1 1 1 179.8876@0.7717058 76718 1 108194 91859 107551 72302 103839 105853 1 1 28918 93500 114670 120569 117917 130563 152679 70610 97161 65014 111449 121525 1 113113 121451 141901 139769 93305 96203 79877 1 1 1 1 107248 111764 122234 651.5382@0.7629136 1 1 1 1 1 1 1 1 4036 1 3302 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2733 1 1 1659 1 1 1 1 1 1 683.7785@0.7608073 1 1 1 1 21222 1 1 1 2865 1 6499 1 1 1 1 1 1 1 1 1 1 1 1 1 2371 1 1 6622 1 1 1 1 1 1 1 1 1 645.5446@0.76193774 1 1 1 1 1 1 1 1 85202 1 28276 4025 1 1 1 1 1 1 1 42524 73590 1 1 1 1 1 1 18873 1 1 12055 1 1 1 1 1 1 700.8042@0.76124704 1 1 1 1 11156 1 1 1 1 1 4101 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9419 1 1 6771 1 1 1 1 1 1 702.8025@0.7633393 1 1 1 1 1 1 1 1 1 1 8170 1 1 1 1 1 1 1 2380 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 665.5284@0.7635297 1 1 1 1 1 1 1 1 1 1 3152 1 1 1 1 1 1 1 1 1 5101 1 1 1 1 1 1 2065 1 1 1 1 1 1 1 1 1 690.6021@0.7626826 1 1 1 1 1 1 1 1 3622 1 3488 1 1 1 1 1 1 1 1 1 8349 1 1 1 1 1 1 3332 1 1 3262 1 2148 1 1 1 1 647.5427@0.76376003 1 1 1 1 6165 1 1 1 1 1 48234 1 1 1 1 1 1 1 7109 1 1 1 1 1 2428 1 1 18254 4569 1 11648 1 2837 1 27266 1 1 641.5492@0.763 1 1 1 1 1 1 1 1 1 1 2650 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 694.5974@0.76381844 1 1 1 1 1 1 1 1 1 1 2447 1 1 1 1 1 1 1 1 1 4201 1 1 1 1 1 1 1489 1 1 1716 1 1 1 1 1 1 C8 H2 N4 O4 S2 49008 56450 58879 47843 66769 72587 72855 60924 66062 65668 66049 60271 66445 63625 76004 83613 78936 71955 36978 55300 51397 75496 70593 44601 70144 71417 56744 58583 47885 25942 71296 70042 58106 77959 64029 63500 71099 290.0448@0.7714674 1 1 1 1 1 1 1 1 25358 1 5099 13604 16440 1 6318 1 1 1 1 5351 1 1 1 1 1 1 1 10294 1 1 1 1 11766 1 1 1 61819 671.5226@0.76302147 1 1 1 1 1 1 1 1 1 1 3431 1 1 1 1 1 1 1 1 1 5661 1 1 1 1 1 1 1 1 1 2009 1 1 1 5518 1 1 79.9262@0.7658339 54219 44784 106415 53160 70211 130116 85224 53925 322266 218888 221144 79506 49100 121611 1 89333 107864 71002 88480 260915 211678 56549 107152 23391 39513 41536 1 1 1 1 1 107895 51925 1 186640 97590 1 513.076@0.7696718 1 1 1 1 6053 1 1 1 3153 1 4054 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9927 13373 1 1 1 1 1 1 1 1 1 C15 H14 O6 S 1 749765 308408 1 1249631 687744 1 1 436811 377512 854605 26324 1 390527 901504 522661 486644 813987 409053 905412 1 381386 266077 1 548315 4075 547188 1034170 1 1 667424 476716 1 637492 1 1 468669 286.8476@0.7698425 1 1 10779 1 10836 13964 16051 14285 15576 15867 15040 15243 16542 13585 1 16917 16499 15937 9640 12239 15301 18936 16364 15907 18154 17349 1 16863 18244 7826 19840 20608 19373 21030 17172 1 19813 605.8679@0.7697135 1 1 1 1 1 1 1 1 12966 1 15720 1 1 1 1 1 1 1 1 20457 1 1 1 1 1 1 1 11895 1 1 1 1 1 1 1 1 1 209.8596@0.7826577 1 1 1 1 1 1 1 1 1 1 3718 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3974 1 2559 2110 1 1 1 156.9136@0.7711866 20019 22880 21186 16959 1 22036 16427 17563 20957 19762 19376 18479 17727 17684 1 20070 20030 17181 13140 1 14898 17801 1 1 16108 16931 15009 13008 12007 7450 17093 15953 16060 1 1 15007 14839 114.9182@0.770833 1 1 5460 3585 1 1 5511 1 1 1 6250 1 1 1 1 1 1 1 1 1 4730 4876 1 1 1 1 1 1 1 1 5955 1 5528 1 1 1 1 201.893@0.7701465 1 1 1 1 1 1 1 1 287931 211990 189930 1 1 1 1 1 1 1 1 230134 188085 1 1 1 1 1 1 172894 1 1 1 1 1 1 171303 1 1 161.8813@0.76975954 9665 5444 1 8839 9501 22591 12672 5378 67708 46049 44134 11237 1 17478 1 11897 14409 8933 13208 59723 41909 1 14686 3017 5106 1 4530 40637 9595 1 19420 18128 1 1 39917 16117 1 Phenyl sulfate 156671 320274 155896 19810 266893 635980 1 615565 548508 754748 334739 1466053 641414 243345 158359 95605 617472 495445 239005 322338 118927 135420 160853 90546 1 360774 1031699 771926 641766 296468 411980 244103 76614 134298 123777 251026 411103 242.0945@0.76930004 1 4274 1 1 6835 3727 1 1 1 1 5458 1 1 1 6254 3020 1 5784 1 1 1 1 1 1 3419 1 1 7163 1 1 1 2604 1 3440 1 1 1 C30 H31 N O12 S2 1 25768 1 1 72935 20730 1 1 6669 5484 28668 1 1 1 46635 1 8468 29051 7078 25903 1 1 1 1 17112 1 11406 34228 1 1 20741 12057 1 23098 1 1 1 159.8829@0.76966447 11073 4922 15854 9610 8424 25155 15457 6002 75896 48004 43903 14499 7351 18463 1 9701 15714 9404 10109 53656 35019 6855 13314 2741 4454 4923 1 36387 9840 1 1 14687 1 1 33090 13019 1 571.629@0.77217805 1 1 1 1 1 1 1 1 1 1 5366 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2701 1 1 1 1 1 1 1 1 1 281.8197@0.77057683 31633 1 195271 30178 1 300404 185617 1 896843 466303 547270 1 1 246141 1 1 183703 1 155781 745521 524795 26892 1 1 1 1 1 433153 1 1 1 211700 1 1 475572 43664 1 228.8729@0.76969486 7049 10216 11193 10251 11428 14410 14709 14316 15741 15560 16375 16495 14918 13907 18351 17699 16491 14775 10362 14034 15268 1 16226 15481 15753 17551 14424 18128 15203 7677 20268 18949 16956 16831 1 15875 17539 200.8885@0.7704342 159187 182638 209457 183446 198385 256320 255954 220570 1 1 169778 243687 247687 236927 259336 261669 251636 241673 152830 138030 166226 262739 239822 217155 243379 243478 198727 158165 211528 113118 274356 269099 246773 262022 181282 236969 253609 Phenol 29493 54742 26646 1 47624 107193 1 107925 85107 123936 51948 255729 112781 41090 32182 14472 1 85436 32738 42215 17854 22111 22901 17682 1 57314 172024 124128 106773 48054 67863 34893 13677 30128 19791 38983 76198 Cefaclor 1 5505 4172 1 15076 3980 1 1 1 1 4838 1 1 1 22572 1 2788 7327 2404 3257 1 6998 1 1 8959 1 2851 5695 1 1 6982 4927 1 21851 1 1 11962 288.8434@0.7704212 172761 197915 220306 213962 231511 278993 321029 286925 283409 293665 292541 297501 324289 280184 359520 332646 298962 310362 179729 229047 283578 380877 323092 319248 371007 364894 273707 317081 347415 153109 414536 380656 366805 396853 322623 337360 380784 230.8684@0.7700701 126369 162539 171452 154591 180019 236041 231328 222530 252252 244025 243779 240439 255469 228446 272395 275267 260374 253109 153929 199047 244905 283097 262987 243442 283699 293858 224314 274452 268300 114067 343442 311695 295516 297489 271473 263028 283427 158.9082@0.7709347 430648 535454 489494 385857 451505 506208 448402 393812 484555 504384 435381 427896 421244 400969 410414 468522 453739 419782 289614 355855 385795 408739 407405 343588 399655 387855 364550 346553 288268 147608 399645 374623 383292 427908 383774 322034 390027 126.936@0.77089334 3802 1 1 1 1 7027 5018 4653 1 1 3759 1 1 1 1 1 1 4089 1 1 1 1 4869 3319 1 3811 1 1 1 1 1 1 1 1 1 1 1 242.8686@0.7741379 1 1 1 1 1 1 1 1 1 1 7107 1 8073 10524 1 1 1 10114 10254 6109 9127 1 1 1 1 12677 1 10198 11111 12276 9572 11547 11008 4999 1 10335 10605 622.8943@0.77167845 1 1 1 1 1 1 1 1 1 1 3403 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2950 1 1 1 1 1 1 1 1 1 652.9236@0.771 1 1 1 1 1 1 1 1 1 1 1806 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 624.8914@0.76980585 1 1 1 1 1 1 1 1 1508 1 1815 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 569.6319@0.7707097 1 1 1 1 1 1 1 1 1 17659 19450 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11784 1 1 1 1 1 1 1 1 1 142.9132@0.77019346 1 8450 10829 9965 1 15621 16931 10271 11415 17601 11414 11826 19298 10529 16122 13005 18970 12014 1 1 11043 13571 17407 14710 10455 1 10174 10751 10403 5149 14103 1 12278 14147 11257 16965 10662 468.7527@0.7743939 1 1 1 1 1 3097 1 1 28555 4153 4143 1 1 1 1 1 1 1 1 4614 1 1 1 1 1 1 1 3043 1 1 2384 1 1 1 1 1 1 565.6362@0.77130663 1 1 1 1 1 1 1 1 143844 1 17587 1 1 1 1 1 1 1 1 93941 1 1 1 1 1 1 1 9457 1 1 3650 1 1 1 1 1 1 567.634@0.77152514 1 1 1 1 1 1 1 1 1 1 26563 1 1 1 1 1 1 1 1 1 42292 1 1 1 1 1 1 16295 1 1 1 1 1 1 1 1 1 979.9844@0.7722296 42369 1 43264 38504 43213 56926 51116 36548 50884 51719 33113 48430 1 36248 49309 53961 47364 48371 27728 39195 38602 58886 48971 37231 56949 57691 39777 49051 36977 25363 72317 58488 42130 70983 44777 42788 52529 181.8858@0.7757697 1 1 1 1 1 39111 1 1 1 1 39665 1 1 1 1 1 1 44836 1 57044 1 1 1 1 1 1 1 24033 1 1 1 1 1 1 1 1 1 587.6186@0.7733159 1 1 1 1 1 1 1 1 6954 2997 3320 1 1 1 1 1 1 1 1 5169 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C26 H22 Cl N16 O6 1 5172 1 1 26486 4866 1 1 1 1 5388 1 1 1 45325 1 1 10610 1 5562 1 1 1 1 11628 1 1 8129 1 1 9709 6265 1 29308 1 1 13544 4-Sulfobenzyl alcohol 218937 692956 78632 349415 9127 19868 14567 1 44601 556877 40956 11482 11046 108055 30936 517485 749197 407132 482545 177905 138274 206548 494605 402037 475294 742243 981631 16142 10356 9139 33393 176676 302483 6419905 321071 1 3816609 C5 H2 Cl3 S 6394 1 1 1 7039 8920 8416 1 7823 1 7848 8519 8061 7996 1 1 1 9006 6235 6346 9714 1 8969 7382 9399 1 8246 7878 1 1 11143 9265 10192 10180 9537 7491 10170 383.742@0.7736505 1 1 1 1 1 1 1 1 6464 4523 3768 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1965 1 1 1 4019 1 1 C28 H30 N2 O9 S4 1 13292 4957 1 49536 7763 1 1 1 1 9944 1 1 6232 81937 9931 3743 17296 4317 9657 1 10756 1 1 18857 1 6498 11807 1 1 11507 9079 1 47017 1 1 23540 627.85@0.77308756 1 1 1 1 3924 1 1 1 1 1 14203 1 1 1 1 1 1 1 1 14211 1 1 1 1 1 1 1 5452 1 1 3978 5057 1 1 1 1 1 589.6157@0.7733243 1 1 1 1 1 1 1 1 11292 1 5536 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2495 1 1 1 1 1 1 1 1 1 470.7506@0.77372426 4819 1 6510 1 3167 5415 12091 2131 1 13120 18047 1 1 5760 1 3294 1 2540 1 9819 20894 1 3977 1 1 1 1 6971 3477 1 4996 6106 2232 1 18145 1 1 518.0308@0.7716447 1 7056 1 1 16859 12988 1 1 1 1 5126 1 1 6055 21438 1 6243 14499 5776 1 1 6694 1 1 1 1 17745 13848 1 1 13582 8312 1 18699 1 1 38440 479.7971@0.7731006 1 1 1 1 1 1 1 1 1 1 3885 8892 4230 1 1 1 1 1 1652 3470 1 1 1 1 1 1 1 4489 7191 1 3524 1 1 1 1 1 1 267.8728@0.78464013 1 2295 1 1 1 1 1 1 1 1 3047 1 1 1 1 1 1 1 1 1 1 1 1 1 1754 2859 1 1 1 1 1 1 1 1 1 1 1 326.8492@0.7838187 1 1 1 1 1 1 1 1 1 1 2666 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2464 1 1 1 1 1 1 1 1 4-Hydroxyphenylpyruvic acid 1 10772 1 1 1 1 1 1 1 21804 15402 1 1 10096 1 6574 11739 13970 13327 10891 1 1 8410 1 1 1 1 7796 1 1 7839 1 1 1 1 1 1 3,4-Dihydroxystyrene 1 14642 1 1 1 1 1 1 1 29451 23164 1 1 15176 1 8139 22638 17160 14367 13174 1 1 11432 1 1 1 1 9722 1 1 7961 1 1 1 1 1 1 C9 H8 O7 S 1 87638 27602 18841 42736 27870 1 1 42623 179885 125544 8303 17720 89442 16434 56743 124321 119522 113461 92040 18773 1 79342 16770 40507 28077 51749 69655 43474 1 68543 7574 21368 11870 1 1 9832 580.1162@0.7881438 1 1 1 1 8140 1 1 1 1 1 4675 1 1 1 1 1 1 1 1 1 1 1 1 1 3408 1 1 7183 1 1 8098 1 1 6396 1 1 1 179.8877@0.7839295 1 98622 1 1 1 1 1 1 27818 132126 46940 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 74897 133925 74135 116867 1 1 1 518.8078@0.7881721 1 1 1 1 1 1 1 1 1 1 4246 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2787 1 1 1 1 1 1 1 1 1 C29 H19 N O5 S3 1 9876 1 1 20726 10866 1 1 1 1 11266 1 1 1 1 7623 6846 11467 1 9234 1 1 1 1 6176 1 1 14052 1 1 13687 9489 1 11687 1 1 1 230.0965@0.793847 3984 1 14822 1 7283 5225 1 7215 1 7046 7538 1 15715 1 12531 12225 6266 15134 1 1 2717 20808 18256 1 1 16983 15738 1 1 1 6462 1 8568 19561 7831 10741 14790 C15 H14 O7 S 1 13699 12081 1 33551 12460 1 1 6827 9820 27569 1 1 12085 30572 28436 25292 31937 16951 23959 1 19719 5587 1 41727 1 17569 20529 1 1 12798 8458 8590 26163 1 1 31483 361.0286@0.7905587 1 1 1 1 1 1 1 1 1 1 1949 1 1967 1 9297 1 1 1 1 1 1 1 1 1 4363 1 1 1 1 1 1 1 1 4154 1 1 1 N-acetyl-2-carboxy Benzenesulfonamide 1 3452 17069 1 24340 48354 1 1 25551 1 13210 1 2190 42353 1 1 7122 46051 17001 5871 1 14634 1 1 1 4186 38175 3997 1 1 23738 11671 1 1 1 1 1 573.0383@0.79726344 1 1 1 1 1 1 1 1 1 1 2470 1 1 1 1 1 1 1 1667 1 1 1 1 1 3079 1 1 1 1 1 1 1 1 1 1 1 1 189.0095@0.8144927 1 2862 1 1 1 14898 1 1 1 1 13801 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20414 4282 1 19643 1 1 1 1 1 1 C15 H5 Cl N3 1 38889 7013 1 13330 1 13245 1 87987 15839 37590 4510 6739 10209 14706 1 17777 1 1 15613 1 1 1 10439 1 22464 12526 33523 4822 7093 30850 1 8410 7034 1 1 1 C16 H6 N4 O3 S 1 20734 4279 1 1 1 1 1 1 30137 14202 28183 50387 1 1 1 7900 1 10114 42424 16648 1 1 1 1 1 6824 1 45579 1 6130 1 10871 1 1 1 1 3,4-Dihydroxyphenylglycol O-sulfate 17840 20847 25230 16113 16722 30653 19779 17530 39045 46569 33679 23294 21096 27382 12437 14475 27554 12692 16803 37734 38180 14673 9332 20265 12568 21751 15513 32251 37159 5618 30856 17599 12227 22280 18148 13980 17224 81.9722@0.8057306 1 23455 1 1 1 1 1 1 1 8591 10435 1 1 1 1 1 1 1 6401 7332 1 1 1 1 1 1 1 20110 1 1 1 1 1 1 1 1 1 684.0861@0.80000186 1 1 1 1 1 1 1 1 1 1 1575 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4043 1 1 2018 1 1 1 1 1 1 312.9337@0.80053693 1 3939 1 1 1489 2948 1 1 1 1 1742 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2645 1 1 2444 1 1 1 1 1 1 C8 H7 N O4 S 118788 2227886 431231 155023 601118 1641608 182247 181723 841892 1522407 937124 409369 395620 454822 145622 527453 1416854 610293 735429 627541 255888 182237 618619 657594 412466 386587 522147 1859302 207508 75681 1129479 542058 480886 427364 227897 134919 229188 C25 H25 N12 O7 S3 1 13848 1 1 1 13070 1 1 4646 1 8179 1 1 1 1 1 12624 1 1 1 1 1 1 4399 1 1 1 19462 1 1 12140 1 1 1 1 1 1 C33 H3 N4 O S3 1 11959 1 1 1 10389 1 1 5263 9536 7198 1 1890 1 1 1 7494 1 1 1 1 1 1 3964 1 1 1 11917 1 1 7869 3742 1 3909 1 1 1 C20 H4 N2 O2 S3 1 12485 7324 1 9497 14635 1 4066 9632 12361 10412 5156 7284 7964 1 7555 11793 1 7963 1 3770 1 9514 9913 8492 7319 7905 14624 2986 1 13787 9740 8135 8606 1 1 4906 C14 H8 N8 O6 S2 1 141750 50748 1 70066 145760 1 1 82790 124144 92021 49058 51451 54338 1 62005 121300 64331 88959 56610 1 1 76439 84914 49688 1 52336 142363 20674 1 122335 71017 62978 57284 26147 1 1 80.9646@0.7920423 22788 17206 32637 25673 26959 78132 1 1 48534 98459 45966 60224 21204 44564 28283 53058 115308 67034 52435 39324 25633 1 55442 41014 15947 62633 1 80664 28718 13995 44080 44386 1 25580 19021 1 26561 C24 H22 N10 O10 S3 1 11745 1 1 10094 14842 1 1 11319 15841 12933 1 1 1 1 1 17386 1 14427 1 1 1 1 15807 8722 1 1 21363 1 1 22610 13880 11534 11313 1 1 1 C18 H21 N3 O8 S2 1 27548 1 1 12768 27392 1 1 14766 24675 18013 8654 8880 1 1 13358 32036 15433 21547 13033 1 1 19018 21055 11601 1 10199 39634 1 1 30680 17026 15405 13385 1 1 1 C21 H15 N8 O13 S3 1 14603 8480 1 12524 18272 1 1 12363 15053 14662 1 7501 1 1 8006 15031 1 14384 1 1 1 13316 15371 1 1 1 18031 1 1 16212 1 11313 9296 1 1 1 C32 H10 N3 O3 1 6500 1 1 3972 10810 1 1 4277 7390 6583 1 1 1 1 1 8408 1 4610 1 1 1 1 6987 1 1 1 1 1 1 7189 1 4204 3678 1 1 1 C27 H37 N8 O6 S5 1 1 1 1 1 6784 1 1 4527 6798 4322 1 1 1 1 1 9601 1 1 6492 1 1 1 13491 5761 1 1 16646 1 1 17078 10505 8387 9633 1 1 1 (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate 6066 7792 10994 1 1 1 6640 1 20187 1 11408 2937 5492 8530 1 2932 7395 7036 6208 7330 5755 1 1 1 1 3018 6174 10274 8134 1 6357 8070 1 3125 6401 1 1 189.994@0.805 1 1 1 1 1 1 1 1 1 1 14193 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 917.9826@0.8027093 1 1 1 1 1 1 1 1 1 1 2290 1 1 1 1 1 1 1 1 1 1 1 1 2852 1 1 1 1 1 1 1 1 1 1 1 1 1 302.0463@0.8079171 1 2180 1 1 1 1 1 1 2664 1 5518 1 1 1 1 1 2374 1 1649 1 1 1 1 1646 1 1 1 1 1 1 1 1 1 1 1 1 1 C8 H14 N3 O2 S 22783 45645 96319 18608 50932 33376 45252 33159 45352 46457 48956 41832 63855 31735 126965 50703 39316 57021 16806 34130 13828 126185 56832 21668 111057 127318 95426 21052 29281 3450 33889 14148 54415 162104 37249 49833 137376 297.9869@0.8062204 1 1 5814 1 6708 4193 1 1 1 1 4625 4811 8029 6704 1 1 1 1 6662 4150 5369 1 6860 7147 8112 1 1 1 6280 1 1 1 1 7667 1 1 1 C7 H13 N5 O S 4752 11719 21818 1 12463 8946 9939 1 10540 12218 12752 8042 16470 6392 30398 13391 10856 12958 5073 8494 3768 29033 14276 6872 27046 27708 20667 6847 6520 1 9400 1 13429 38874 8083 9567 31616 290.1557@0.81339574 1 3336 1 1 1 1 1 1 1 1 3176 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 352.228@0.8158912 1 2235 1 4697 1 1 13289 7096 1 8238 1870 8215 5053 1 1 1 9903 6907 1 4876 1 1 3698 3850 3775 8088 3133 11911 3810 5110 1 1 1 1 1 1 1 C8 H10 O2 S3 1 24587 12755 1 10610 1 1 1 9477 20386 12477 39940 31035 9046 1 3959 13166 1 13150 20084 69937 1 5365 1 3584 1 12346 16794 44616 7184 13171 1 1 1 1 1 1 229.0047@0.81730515 2695 1 1 1 6452 1 1 1 1 1 4075 1 1 1 1 1 10947 1 6296 1 1 1 3033 1 6873 1 1 2602 1 1 1 1 1 1 1 1 1 214.9712@0.81446856 1 3155 1 1 1 1 7086 1 2542 1 2863 1 2094 1 1 1 1 1 2113 1 1 1 1 2068 1 1 1 2726 2364 3123 2976 1 1 1 1 1 1 533.9325@0.8181927 1 22410 1 1 1 19108 1 1 18254 20629 18594 19742 15191 1 1 15325 1 1 24530 1 20853 1 1 1 20194 1 1 1 1 20486 1 17722 1 1 1 1 1 C21 H26 N O 6947 5542 14333 16324 6523 9955 34852 20715 13008 18072 8858 25806 12078 6556 1 7670 28614 18928 6032 12814 5618 15068 12654 14213 11841 25549 11425 31270 16866 14607 7484 6823 4528 6482 10834 6867 7759 Halfordinol 1 7799 1 1 1 9835 1 1 5781 7700 14258 1 1 1 1 1 1 1 3393 15147 1 1 1 1 2056 8512 1 18741 1 1 14265 1 1 1 1 1 1 Tetradecyl sulfate 54810 269052 42628 73379 1 61768 125539 68535 66016 64044 42323 54415 47030 55163 45869 53056 79149 70930 41663 55778 1 66133 60102 73559 64038 95092 94050 97527 54030 64997 56773 1 38674 1 1 41389 39240 C41 H51 N O3 S3 1 6397 1 1 6214 9926 1 1 7578 7052 7321 5452 4007 5735 1 1 10630 1 7856 5914 1 2614 6827 7429 1 1 1 9699 1 1 9154 7229 5234 1 1 1 1 324.1975@0.822421 1 1 1 6715 1 5128 1 1 1 5485 2103 1 3524 2573 1 1 5194 1 3657 1 1 1 6283 7470 3977 6132 1 1 1 1 1 1 1 1 1 1 1 C8 H10 O5 S 1 35556 9465 7610 18362 24961 1 1 26702 48965 44083 9270 16822 20258 1 10201 45958 19107 23756 45248 32566 1 1 12111 15235 20456 23904 25307 69258 2428 24699 9563 8276 8764 1 1 10501 C13 H28 O4 S 1 13886 9891 29385 10558 17146 130058 11484 16055 59727 7658 1 14668 1 7521 12614 36272 11154 26317 10819 1 15411 21808 44142 17344 22860 13189 14694 11200 10865 10573 12338 1 4409 11186 8787 1 2-Hydroxyfelbamate 27941 5777 49070 89422 54648 71607 84152 51154 56265 47268 113920 38669 89180 66178 1 34190 27128 38549 33430 1 17501 68645 9678 17023 7457 54310 41465 22524 16700 15738 12193 17166 26061 14101 13513 1 8343 C9 H14 O3 S 12516 39043 58346 14181 41638 15574 26261 24679 26512 31162 29051 36943 47498 11532 29968 25594 24572 23443 1 19910 7643 94050 18114 12165 73985 91514 63791 1 17158 3057 13751 5269 50790 50648 14093 21586 42310 C26 H16 Cl N3 O3 3178 39109 1 7292 1 1 17874 5298 4034 9099 3708 1 4590 1 1 1 1 6236 4034 1 2986 1 3787 5503 5774 7128 8111 7762 3834 5391 6882 1 2472 1 1 2874 1 Hydroquinone - 0.8294034 1 25057 10009 1 17177 14387 1 1 13773 16968 21325 7515 9605 17885 1 1 11716 17361 12489 17994 17407 1 1 14910 1 1 17854 20563 1 1 17354 1 9829 1 1 1 1 Borreverine 1 14979 14269 9593 26315 18079 5238 5063 14283 12798 16538 15074 20199 19713 8122 17166 13941 22299 20128 26978 22179 14865 17468 20171 14438 23915 17270 18370 30167 24498 18587 16443 16661 10969 1 5855 7987 Lauryl hydrogen sulfate 79574 1254688 64429 138213 88568 115665 356115 106658 110247 189133 77930 104702 76024 81695 87198 84172 105370 134171 104158 115980 64907 106205 85542 119301 108433 170494 208224 195850 77727 115782 159286 70493 68151 34244 62080 84250 60764 Auricularine 1 8817 7119 1 13881 6354 1 1 7351 8755 9306 8497 9829 11734 1 7179 6416 12556 13150 11324 9992 10978 12729 9619 8659 11970 8204 9685 14904 10119 11447 10733 6535 5789 1 1 1 252.1393@0.83374023 1 1 1 1 1 1 1 8763 1 1 2734 11820 1 1 1 1 1 7688 1 3147 1 1 1 1 1 1 1 17336 1 1 1 1 1 1 1 1 1 136.016@0.8328691 1 1 1 1 10183 5621 1 1 7749 1 10076 1 1 9214 1 1 5404 1 1 1 1 1 1 1 1 5561 10900 1 1 1 1 1 1 1 1 1 1 754.4475@0.831775 1 13482 1 1 3345 1 15244 4843 1 1 2236 3553 1 4046 1 1 1 1 4064 1 1 1 1 4588 3699 6897 1 3115 1 4924 3286 1 1 1 1 1 1 cholesterol sulfate 904959 457407 571385 316734 658962 438909 872122 917683 475071 445195 476398 624176 549603 629002 264593 630191 633647 721094 622618 552556 718612 500959 511294 642867 454338 701489 398602 446707 721050 574225 515021 532835 551576 349896 923143 1097327 315762 253.9511@0.833 1 1 1 1 1 1 1 1 1 1 2551 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 464.2959@0.8341773 6666 4995 3678 1 3617 3758 1 3956 1 6090 3963 6542 5658 1 1 3258 5082 4611 5064 5760 13148 2635 3769 8718 2719 1 1 3384 8435 3771 1 4507 8076 1 6678 1 1 225.8736@0.8371386 1 3246 1 1 5639 1 1 1 1 1 3129 3164 1 1 2975 7407 7598 1 1 13249 1 1 1 4428 5020 1 1 5537 1 1 3821 4575 2117 1 1 1 1 Etioporphyrin III 1 12423 9695 1 17057 6134 1 1 7670 1 11720 10913 12665 12236 1 11095 9216 12981 10962 13588 17756 8871 11300 17294 7631 12712 10553 10951 19499 8988 10584 10682 11195 7233 1 1 4435 294.9545@0.8331245 1 1 2084 1 1 2673 1 1 1 1 4642 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5060 1 1 4546 1 1 1 1 1 1 2,3-Dihydroxybenzoic acid 1 297879 105060 33780 242988 150983 1 1 172829 221781 218609 30189 94221 216018 34108 61774 127758 185387 150283 192388 123169 46771 74374 158084 7849 145417 239592 302593 90228 1 260322 157291 140742 24118 1 1 1 C37 H33 N8 O2 S 25355 11409 16298 9835 20707 14827 23912 25729 13928 14065 13613 20324 16073 18938 1 19652 17876 19800 17927 15798 22484 14606 15757 18763 15074 16867 10934 13078 20068 18430 15608 16661 16801 5244 24396 28144 5781 C26 H42 N6 O4 S 22860 1 14132 8789 14482 10782 19617 23001 10014 9164 11279 16967 12760 15689 1 15979 13385 18185 16281 12399 18426 12483 12842 14982 11327 17287 10302 11518 18985 16601 12269 14288 13659 1 24478 29569 1 954.6045@0.8326729 19586 1 10107 1 12228 1 17004 20584 5205 1 6247 11778 8830 1 1 10531 7279 10694 9346 5565 14859 8453 8258 11347 5563 11654 1 1 13318 10775 6791 8537 11285 1 24025 27480 1 C6 H10 N3 O2 S 19043 114485 156123 35541 88961 31905 40093 1 116131 91913 52856 66989 53042 6553 1 16380 22576 8443 1 104623 1 192535 1 1 72082 183279 120870 1 32252 1 8854 1 60236 1 6797 8361 1 264.1392@0.8377153 1 2443 1 1 1 1 10144 1 1 8854 2142 1 1 1 1 1 1 1 3748 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C25 H41 Cl N6 O2 S 19499 1 11221 7952 13116 6621 13713 18402 7672 1 8499 12091 11985 12028 1 13045 8260 11773 11767 9391 13293 10549 1 11318 9054 10830 1 6776 14909 14405 8903 11596 11429 1 16975 19430 1 278.8921@0.834662 1 1 1 1 1 1 1 1 1 1 2931 1 1 2322 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2328 1 1 1 1 C26 H47 O10 S 29465 3783 17332 13376 21218 10230 20352 28214 11879 7647 12023 21164 21255 21323 1 18507 12391 17072 15270 12685 23208 17951 15189 19379 13857 16963 11652 11388 27225 25838 14536 21454 21432 1 30568 32290 1 C7 H8 O6 S 1 48550 1 1 4045 1 1 1 17054 86051 24288 1 1 1 1 1 1 1 1 19941 1 1 1 1 1 1 1 7360 13085 1 1 1 1 6897 1 1 1 C7 H13 N4 S4 1 25462 22444 1 7241 28512 1 1 1 22036 24724 13300 13377 16381 1 8305 29742 1 1 9869 1925 1 8039 1 22258 4072 4576 25582 4299 3149 12766 6840 3703 12090 5995 1 3571 C15 H13 Cl O21 1 2961 1 1 5721 1 1 1 3595 4335 3625 4253 4923 1 1 1 5343 1 3988 1 1 1 1 4589 3809 4165 1 3476 4904 1 4229 7343 4123 4664 1 1 1 C17 H16 N2 O9 S4 1 4252 1 1 7585 1 1 1 5145 1 4767 4371 7205 4312 1 1 6230 1 4208 1 1 1 4909 5340 4751 1 1 4663 6549 2499 5359 1 5897 5972 1 1 1 C24 H32 N O3 1 6397 4049 6056 3128 1 10109 1 3988 8343 2554 6417 1 1 1 1 8165 5153 4006 5138 1 3983 1 3313 4095 11107 1 12008 1 4139 1 1 1 1 1 1 1 Cucurbitacin S 86883 1 3469 15661 16674 1 45822 78440 1 1 10950 1 4296 6393 19328 13947 15695 38517 51725 1 1 13501 7546 1 81266 53058 55781 1 8111 27786 1 1 1 1 1 41858 13126 C9 H8 O6 S 1 42255 1 14062 6430 55869 1 1 37874 49972 53151 1 8735 31675 1 1 53144 1 18681 40437 8141 1 1 8855 6093 12868 13672 29584 13348 1 27811 1 5923 1 1 1 1 368.2232@0.8457067 1 1 1 4470 1 3958 3096 1 1 1 2253 1 1 1 1 1 1 1 1 1 1 1 1 5252 3585 1 1 1 1456 1634 1 1 1 1 1 1 1 508.3213@0.84338975 1 2084 1 1 1 1 1 1 1 1 2068 1 1 1 1 2914 1943 3517 6421 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C21 H2 N4 O10 1 8848 10530 1 14058 9570 1 1 7894 1 8982 8646 12335 1 1 10863 1 1 9464 13972 8615 19843 1 7838 7916 1 1 8736 8327 2526 9529 14817 8015 7194 1 1 1 C21 H6 O16 1 5402 1 1 9134 1 1 1 5368 1 5196 4255 6986 1 4739 6074 1 1 5732 1 5396 1 6617 5263 4466 1 3874 6607 5060 1 5608 9649 4957 4544 1 1 1 244.0756@0.84686023 8612 1 1 14993 1 11137 1 1 15540 18083 9820 10904 16122 1 1 7442 5029 2774 1 1 1 15577 8831 1 40507 60090 8413 5303 9473 1 1 1 11964 15267 1 1 5074 C12 H17 N O2 S4 1 2696 8641 1 8469 1 1 1 1 1 25461 2913 18201 15831 1 12682 40607 12563 4156 4156 1 1 10345 1 28105 6675 7400 3278 1 1 4598 1 1 1 1 1 1 482.3066@0.85886675 20824 1 10617 1 9136 1 14478 18529 1 1 6486 1 5640 5707 11455 6311 6810 10475 16032 1 7612 8393 7521 12147 18486 13830 10404 1 1 8436 1 1 1 1 3226 13205 1 290.0459@0.8687279 1 1 55455 1 4464 1 1 1 9854 1 20682 20224 1 1 1 1 1 12776 11579 1 1 1 4010 1 1 1 9198 9282 2903 1 1 4219 1 1 2280 1 1 193.9888@0.85 1 1 1 1 1 1 1 1 1 1 1755 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C14 H8 O18 1 16797 1 1 20567 15332 1 1 13640 16951 14469 12800 19329 1 1 14272 16778 10171 14416 21314 12599 29161 1 16193 13842 9511 12534 13943 16488 4832 15323 1 12903 11839 1 1 10302 C13 H8 O16 1 29924 36811 12892 36051 32450 10088 1 26099 33448 29609 25024 37259 23771 23001 29307 31526 21437 27611 41039 24503 53360 29668 30553 25724 22380 20937 27377 28544 8552 28698 42140 28255 23322 1 5957 16785 C17 H4 N O12 3966 5176 1 1 5626 1 5096 5305 6605 7538 6571 7050 8693 6480 6901 7221 6109 6583 5605 5655 7454 1 5107 6320 6317 8011 7049 7056 7289 5253 8162 1 6964 6486 1 1 5357 C16 H4 N O10 12499 16806 12260 14536 15329 19186 11861 13319 13154 17807 16870 19554 19738 19092 14018 20653 18943 15445 15464 13626 18486 15162 1 17084 16491 18226 21013 16995 16969 14457 18467 15009 16219 12051 12287 11633 12758 229.0048@0.8628914 1 1 1 1 7472 6760 1 3956 1 1 5088 1 1 2295 1 1 9026 9013 9831 1 1 1 1 1 1 1 23618 2843 1 1 1 1 1 1 1 1 1 C7 H7 N O6 S 1 14073 11733 11377 1 51711 1 1 40619 46920 27257 12681 1 1 1 1 25814 1 1 49153 9261 1 1 10954 1 27788 1 37168 1 1 13412 1 1 1 1 1 1 194.0577@0.8674656 1 7349 1 1 1 1 1 1 1 11633 4734 1 1 1 1 1 7810 1 1 8362 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C10 H10 O7 S 1 74579 24164 31672 34577 40479 1 1 40282 117219 57631 7131 14023 36431 1 1 66208 24175 30442 85925 11508 1 17803 18409 15248 28791 48837 46691 18958 1 30709 1 1 1 1 1 1 5-Sulfosalicylic acid 1 38810 1 7507 8487 62669 1 1 39020 29808 51372 5636 6487 39311 1 8356 70836 8780 2860 17338 12096 1 1 6654 4940 14483 11702 22949 14340 1 18350 1 2899 4802 1 1 1 276.0298@0.87602395 1 12796 1 1 1 1 1 1 1 1 9497 2492 3628 1 1 1 1 1 1 1 1 1 1 1 1 1 9019 1 1 1 1 1 1985 1 1 1 1 94.0412@0.87393326 1 1 1 1 1 1 1 1 12711 1 15169 1 1 1 1 1 1 1 1 1 4823 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 318.1824@0.8777785 1 1 1 1 1 1 1 1 1 3507 2409 1 1 1 1 1 1 1 7376 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 306.0405@0.875 1 1 1 1 1 1 1 1 1 1 1939 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 259.9991@0.8783722 1 1 1 1 1 1 1 1 1 7895 4888 1 1 1 1 1 6171 1 1 1 1 1 1 1 1 1 1 1 4154 1 4188 1 1 1 1 1 1 S-(2,4-Dinitrophenyl)glutathione 1 12601 1 1 3013 30454 1 1 21602 1 24158 1 1 1 1 1 12373 1 1 1 1 1 1 2581 1 1 1 13965 1 1 12563 1 1 1 1 1 1 9-dodecynoic acid 1 10176 1 1 1 5035 1 1 5629 9716 8913 1 1 7338 1 1 6228 5935 5937 7838 1 1 1 1 1840 1 1 5347 1 1 7441 1 1 1 1 1 1 326.9039@0.882 1 1 1 1 1 1 1 1 1 1 2359 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 406.8604@0.882 1 1 1 1 1 1 1 1 1 1 1688 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C16 H7 N2 O 1 1 24907 7578 4063 5396 1 1 12255 12537 8712 1 5432 1 1 1 1 1 1 5691 1 11016 1 1 5611 56182 63044 1 5270 1 3037 1 6288 5713 1 1 1 384.9529@0.8846847 1 3558 1 1 1 4073 1 1 3736 1 3451 1 1892 1 1 1 3081 1 1 1 1 1 1 1 1 1 1 3038 1 1 1 1 1 1 1 1 1 1,5-Naphthalene diisocyanate 1 2271290 274181 637719 192831 3920107 1 1 2857821 1078639 3012152 751393 1058308 1420731 529303 298908 1733204 900988 757667 195800 978537 58624 84989 1106299 221584 954174 93705 2213475 8216 182672 2378472 79597 598256 576877 1 1 273603 C19 H5 N4 O S3 1 22987 4175 1 1 31503 1 1 24843 14465 24564 12153 15623 16451 1 4435 21531 12039 9879 1 15533 1 1 13696 4200 13650 1 22022 15628 2926 23315 1 8665 6651 1 1 1 C15 H4 N4 O8 1 9009 1 1 1 12667 1 1 10716 1 9481 5392 7996 7614 1 1 7482 1 4281 1 1 1 1 7130 1 1 1 10430 1 1 10456 1 1 3678 1 1 1 C25 H22 N6 O3 S3 1 9272 1 4702 1 13872 1 1 12576 1 14180 1 7663 11084 1 1 13372 7262 6374 1 7488 1 1 7972 1 1 1 14489 9063 1 14017 1 3943 1 1 1 1 367.0064@0.885 1 1 1 1 1 1 1 1 1 1 2366 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D-(+)-3-Phenyllactic acid 1 19961 1 1 1 29283 1 1 24561 9784 23939 8394 10882 11291 1 1 15101 7721 6596 1 1 1 1 8597 1 7850 1 17216 1 1 19106 1 5029 5481 1 1 1 342.9566@0.88616157 1 3983 1 1 1 1 1 1 1 1 4838 1 2327 2728 1 1 1 1 1 1 1 1 1 2218 1 1 1 2648 2246 1 3407 1 1 1 1 1 1 C18 H3 N4 O S3 1 87701 22901 43077 18690 118845 1 1 100397 61370 106995 46635 64406 72954 33052 23168 79594 53161 45983 13798 58068 1 1 60649 20877 52434 1 89985 63595 13433 91327 1 41844 33259 1 1 20144 1042.1068@0.885 1 1 1 1 1 1 1 1 1 1 2146 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C7 H8 N3 O8 S2 1 36008 1 1 1 66309 1 1 43177 12558 45780 1 1 1 1 1 1 1 1 1 1 1 1 12481 1 1 1 29586 1 1 33595 1 1 1 1 1 1 C18 H25 N4 O11 S2 1 67720 1 27421 1 97972 1 1 84410 53988 99629 33801 51390 75445 1 1 89534 51059 44738 1 61259 1 1 68182 1 55436 1 112612 70704 1 116118 1 36456 30265 1 1 1 2,4,6-octatrienal 1 19562 1 1 1 29613 1 1 22305 1 22374 7411 7276 1 1 1 1 1 5103 1 1 1 1 10057 2289 1 1 14932 8408 1 17912 1 1 1 1 1 1 C3 H O S4 1 19142 1 1 1 28951 1 1 23275 9478 23186 5203 7291 10191 1 1 11815 1 1 1 1 1 1 8896 1 1 1 17453 6968 1 16399 1 3697 3335 1 1 1 C25 H9 N4 O3 S4 1 22560 1 1 1 32440 1 1 24399 11257 23544 7171 10507 13094 1 1 15467 1 6683 1 1 1 1 12001 1 1 1 20206 11463 1 21207 1 5106 1 1 1 1 1063.1886@0.92100203 1 1 1 23931 1 9312 1 1 8376 1 7781 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6581 1 7566 7406 1 1 1 1 1 1 C18 H4 N O S3 1 12490 1 1 1 23726 1 1 12838 1 17292 1 4971 1 1 1 1 5152 3649 1 7307 1 1 7184 1 1 1 11181 7294 1 13651 1 3478 1 1 1 1 341.9488@0.887 1 1 1 1 1 1 1 1 1 1 2348 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C16 H14 N6 O10 S2 1 201679 1 105795 31224 253227 1 1 227339 144262 240972 132458 163134 178722 87925 50381 189579 138340 119132 1 150342 1 1 156633 34434 135578 1 204293 171277 21361 221501 1 100062 80853 1 1 1 1068.1432@0.8863067 1 4813 1 1 1 5941 1 1 5884 1 7220 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7341 1 1 6961 1 1 1 1 1 1 C9 H4 N2 O3 S 1 18370 1 1 22708 20828 1 1 17997 1 19192 20952 18954 1 1 1 22791 1 20075 1 20197 1 1 18432 21457 22528 22898 21973 23296 22513 21405 1 19479 19890 1 1 20555 828.1744@0.8865365 1 1 1 1 1 1 1 1 1 1 3255 1 2128 3323 1 1 4219 1 1 1 1 1 1 3835 1 1 1 6745 3714 1 7515 1 1 1 1 1 1 805.0972@0.88706094 1 6872 1 1 1 1 1 1 8011 1 9179 4459 7260 7862 1 1 7422 1 1 1 6781 1 1 7174 1 1 1 10494 7174 1 10674 1 1 1 1 1 1 C15 H2 N O3 1 43884 7706 1 12749 39586 1 1 34731 20809 29481 6800 8802 1 1 1 17340 7490 2350 11561 1 1 1 1 1 19306 1 18697 1 1 13149 1 6347 3537 1 1 1 782.0222@0.88671744 1 16642 1 1 1 1 1 1 19999 16196 20082 14053 18297 20291 1 1 20225 14998 12861 1 15841 1 1 17055 1 1 1 19678 17279 1 21804 1 9574 8667 1 1 1 C16 H7 N5 O4 1 19422 39188 17161 14457 13164 35745 12193 38749 26070 24360 33503 28278 1 11597 11481 15657 1 1 17646 3459 50466 8497 10921 18712 7503 15863 4873 1 1840 4829 1 29086 20771 12820 9542 35465 330.9968@0.8972591 1 1 4994 1 3549 1 1 1 6200 1 5842 1 1 6906 5096 1 1 1 1 1 6914 1 1 1 4445 1 1 5321 1 3525 6313 1 1 1 1 1 1 456.0767@0.89852864 1 1 1 1 1 1 1 1 1 1 1459 1 1547 1 1 1 1 1 1 1902 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2-Benzothiazolesulfonamide 48851 42914 30091 17227 10851 1 16889 20596 46489 17244 17934 10003 10379 1 1 15752 1 1 8877 13374 19204 1 1 11026 18029 1 1 34273 27260 35928 35138 35112 15497 21284 1 1 1 215.8878@0.91516376 1 1 1 1 1 1 3203 1 1 1 2315 1 1 1 1 1 1 1 1 1 4787 1 1 1 1 1 1 1 1 5071 1 5592 1 1 1 1 3146 C17 H2 Cl O8 S 24929 12998 14915 1 1 7018 1 13159 15304 5588 9053 4569 4806 7123 1 8764 1 10944 3225 1 6082 1 1 1 12004 7241 3148 9547 11594 19457 8886 17494 5223 8091 18410 17480 13637 C5 H2 N2 O5 277616 252378 212781 125637 98833 145760 145429 1 265233 136931 187586 80276 90033 152770 77969 104781 110344 176623 84165 114539 137132 1 122181 107751 138803 138481 111987 197022 184545 215225 210089 226729 122913 156297 200870 195559 193617 C13 H21 Cl3 N5 O12 1 2697 1 1 1 14308 1 1 11761 1 7126 1 1 1 1 1 3008 1 1 1 1 1 1 1 1 1 1 10122 1 1 6994 1 1 1 1 1 1 C4 H2 Cl N O5 S2 1 4344 1 1 5702 1 1 1 5275 1 5770 1 3893 1 1 1 1 1 9429 10400 1 11723 10795 10333 7119 1 1 5728 11049 6066 1 10355 10296 1 1 1 1 C3 H N O S3 21751 24312 22247 19739 28951 15357 20114 15463 20883 38912 21574 18380 16166 27141 19693 18554 28112 25926 40205 52995 31537 44761 39316 47536 30389 40914 91571 15646 37345 17051 32170 35194 38588 16660 20886 1 18351 567.107@0.9141175 1 1 1 1 1 1 1 1 1 1 2847 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5757 1 1 1 1 1 1 1 1 1 222.8815@0.9135032 1 1 1 1 1 1 1 1 1 1 2572 2468 1 1 1 1 3901 1 3941 1 2928 1 1 1 4030 1 1 1 3740 1 1 1 1 1 2857 1 2655 C4 H2 N4 O3 S3 46610 36852 50248 39983 55071 30919 54504 40091 40528 68246 42918 35786 41658 49982 41653 43475 59592 52249 66540 65463 54855 71370 74143 57840 56780 56193 87099 33374 55907 40008 59009 65313 54805 46236 58099 38392 36132 C7 H6 N O4 S3 19796 13188 19286 1 23482 1 20242 16753 18270 24956 18912 16992 17360 26586 16492 17018 26493 19027 32014 33188 29160 33988 21447 27252 19950 22086 36573 17687 31084 18455 1 28356 15190 16505 24370 14372 15710 C17 H10 N O5 1 16467 9515 1 1 1 5052 1 37425 11848 3888 1 13045 1 1 1 1 1 1 5731 1 7345 1 3184 1 1 1 3414 1 1 1 1 8460 6720 1 1 8985 C15 H2 N O4 1 40670 12055 1 9421 26390 1 1 17402 32210 38504 1 2425 22796 1 9249 32802 22014 17883 31504 7783 1 1 5399 5497 11610 27423 1 8031 1 17413 1 8969 1 1 1 1 530.0151@0.91830903 1 15573 1 1 1 12780 1 1 1 4153 13534 1 1918 4033 1 1 12955 1 1767 1 1 1 1 3572 1 1 1 5731 3110 1 4239 1 1 1 1 1 1 264.0268@0.91999286 1 1 1 1 6281 14665 1 1 1 18808 18432 1 9614 14286 6076 7229 16830 1 1 23620 20143 5365 5972 10101 1 14430 10472 1 11792 1 13954 1 1 10867 1 1 1 361.0078@0.9220194 1 1 1 1 4365 1 1 1 8729 8648 6458 1 1 1 1 1 1 1 5481 1 1 1 1 1 1 1 1 10626 1 1 6233 1 1 1 1 1 1 C10 H12 O7 S 1 66410 38754 2738 39078 87082 1 1 178004 165012 133797 7201 1781 108523 1 8950 70912 56440 82711 131567 67503 5552 8733 1 1 1 7517 228889 5126 1 124972 54626 7488 3487 1 1 1 C16 H10 O2 S2 1 1 5116 1 7534 1 1 1 16523 13524 10702 1 1 10210 1 1 1 1 1 10871 1 1 1 1 1 1 1 22492 1 1 9677 1 1 1 1 1 1 C27 H N2 S2 1 3880 2824 1 1 5761 1 1 8322 9021 7956 1 1 6390 1 1 6148 1 4156 6163 2336 1 1 1 1 1 1 12701 1 1 4170 1 1 1 1 1 1 C9 H10 O7 S 1 289127 42795 88323 29155 96831 1 1 61700 198746 190728 93650 66610 127127 49120 49356 226492 115860 95974 199915 74034 1 33398 85771 45168 163228 110189 140900 82170 14161 71544 19023 86494 73476 1 1 89047 C17 H16 N6 O12 S2 1 8220 1 1 1 1 1 1 10381 20009 17699 1 1 1 1 1 1 1 8754 18788 1 1 1 1 1 1 1 21111 1 1 8108 1 1 1 1 1 1 569.0859@0.92595315 1 5950 1 1 1 1 1 1 1 1 4759 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C21 H3 N2 O2 S 1 8694 1 1 1 1 1 1 1905 6677 6279 5685 4152 6507 1 1 1 1 1 9082 1 1 1 7148 3533 1 1 4872 4443 1 2708 1 4813 5214 1 1 1 C17 H18 N6 O7 S4 1 39296 1 1 1 1 1 1 4866 1 21074 7319 1 16469 1 1 1 1 8477 26845 1 1 1 7260 1 1 1 14071 1 1 1 1 1 1 1 1 1 138.0679@0.92592865 1 7768 1 1 1 1 1 1 1762 1 6544 1 2097 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5526 2141 1 1 1 2083 1 1 1 1 368.9736@0.92620325 1 8186 1 1 1 1 1 1 1 1 6605 7578 5335 1 1 1 7285 6390 6942 7768 4906 1 1 7690 5064 9441 7477 4672 5643 1 1 1 9167 6516 1 1 1 610.1884@0.9280903 1 1 1 1 1 1 1 1 1 1 2625 1 1 1 1 1 1 1 1 1 1 1 1 2004 1 1 1 2992 1 1 4205 1 1 1 1 1 1 402.9417@0.92872673 1 10646 1 1 1 6341 1 1 1 8955 8756 4747 3486 4978 1 1 9405 5248 2884 5961 3078 1 1 3402 1 6246 2845 4822 3049 1 1 1 2708 1 1 1 1 C9 H6 N3 O6 S 1 36459 1 24306 6341 16765 1 1 6727 31175 31363 24688 17920 24427 10954 9319 36769 25095 15847 32228 14948 1 1 22408 9744 35365 25727 20145 22193 3907 9512 1 23616 16722 1 1 23208 C3 H2 O3 39309 69466 1 1 58016 1 1 33259 70881 1 65485 76386 77535 1 37660 1 1 45778 64098 1 1 2440 78392 78434 63116 1 1 89249 86426 89187 90899 1 74100 82296 1730 1 1 777.5044@0.9403694 5199 6039 1 8405 7280 9564 11285 1 8875 8893 6601 7597 11015 8025 9379 7405 9161 7218 4679 3817 6385 1 8119 2011 6250 1 5693 7929 1 8673 6854 3826 9796 9525 10880 7422 9925 279.9103@0.93781215 1 1 1 1 2896 1 1 1 1 1 2113 2024 1 1 1 1 1 1 1 1 1 1 1 3148 2406 1 1 2462 1 2831 2434 1 3595 1 1 1 1 C15 H N3 O3 S3 1 8570 1 10297 9886 12551 1 1 9333 10485 11965 13247 13692 11827 6363 1 1 8445 9813 1 11277 9293 11402 10491 10773 8257 7321 12356 11694 14183 10971 12371 12289 11875 1 9134 1 380.9337@0.94129574 1 1 1 1 1 1 1 1 1 1 3956 1 1 1 1 1 1 1 2672 1 1 1 1 2853 1 1 1 1 1 4211 1 1 1 3433 1 1 1 C3 H4 N2 O4 S 1 5631 1 1 4715 1 1 1 5341 1 6278 5267 6761 1 1 1 1 1 4145 1 1 1 1 1 1 1 1 5715 6736 6191 7286 1 4295 1 1 1 3976 128.9885@0.94061095 226208 1 1 59208 118774 1 245376 462462 1 1 7772 1 9347 1 305238 110607 45897 231455 81974 1 1 121143 1 1 93707 205658 195965 1 3096 7788 2192 1 1 3021 6158 129007 186620 120.0@0.94123185 1 12045 1 1 1 1 1 1 11255 1 11667 10825 10784 1 1 1 1 1 9202 11090 1 1 11082 11441 11510 9652 1 14041 12985 13659 15415 14310 10114 11894 1 1 1 C7 H4 N6 O4 S 1 73191 56194 75123 42491 1 1 1 1 57742 2582 87060 98916 93994 65882 59561 67722 86232 59175 39359 65237 18381 22106 88207 47694 86690 16555 77158 2172 45382 34186 16098 88802 60898 1 1 40078 543.2981@0.9459197 1 4630 9280 1 1 9207 1 1 1 1 3543 5523 6006 1 1 2419 1 1 1 1 8985 1 1 1 1 1 1 1 1 1 2835 1 1 1 1 1 1 96.9596@0.8969782 1 1 1 1 1 1 1 1 1 1 2050 1 1 1 209007 1 1 1 1 1 1 1 1 1 1 1 1 1843 1 1 1 1 5290 310465 1 1 209255 Monomethyl sulfate 12365 13820 1 10303 10284 1 14434 1 10306 1 11800 6893 13942 10653 8345 8766 18807 10037 13169 1 1 10417 11893 7364 13215 42804 23654 16628 6510 13770 14904 24901 41704 26349 6882 1 9576 doxylamine 1 4093 1 1 1 1 1 1 3552 1 4841 1 5132 1 1 1 1 1 1 3672 1 1 1 2456 1 1 1 3862 1 1 5483 1 1 1 1 1 1 246.0199@0.97295105 1 3983 1 1 1 1 1 1 1 1 9514 1 1 1 1 1 1 1 2528 1 1 1 1 2799 1 1 1 1 1179290 1 1 1 1 1 1 1 1 C24 H30 N2 O6 92408 153143 247063 109484 114908 199107 134509 92700 211068 243298 200526 308750 199688 168524 135872 182699 242126 169493 144957 162486 171968 118709 204511 128486 166848 128432 156580 212973 193769 194723 155896 391110 217452 151505 216064 157607 173337 Dinoseb 59576 14967 43590 49413 79390 54239 43394 47496 54989 78257 144682 29951 64998 83331 1 93386 24972 29790 22007 7422 92025 142633 24874 72970 37586 185613 28927 14492 27573 70666 135622 41812 39278 40775 64267 104774 106228 C19 H32 O3 S 1 146390 70806 85542 1 91799 84317 92010 149309 115071 74445 49484 87639 93446 77311 205641 124741 110485 282214 156288 64813 72056 244288 69849 143291 142917 153764 106436 102209 194100 836552 1 73766 1 1 1 74903 239.9702@0.968 1 1 1 1 1 1 1 1 1 1 4661 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 94.0418@0.9695958 1 1 1 1 1 19304 1 1 16742 1 20155 1 1 1 1 1 15091 1 1 1 1 1 1 1 1 1 1 6121 1 1 1 1 1 1 1 1 1 C22 H19 N8 O 13488 12744 8215 12755 13768 1 10573 12231 11769 14530 10901 12492 14836 13276 11434 13446 7656 17389 14324 5071 1 10822 16114 12475 14636 14845 23442 12990 13908 16713 10781 11305 13327 10759 10937 12259 9271 5-Sulfosalicylic acid - 0.97004646 1 56881 1 1 6778 174851 1 1 84920 28146 116998 1 1 37517 1 1 123153 1 3362 10115 1 1 1 4865 1 36131 1 43977 1 1 18988 1 1 2772 1 1 1 255.0201@0.97237945 1 2173 1 1 1 1 1 1 1 1 3019 1 1 1 1 1 2909 1 1 3692 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C23 H26 Cl N2 S 6470 1 9235 6304 19469 1 13119 32786 1 8462 8753 1 14968 5996 10373 6032 1 11179 18137 10852 1 1 8966 1 12327 9611 1 1 1 7550 13300 8559 10632 9435 10695 13867 1 C41 H56 O S3 4962 1 1 4926 1 1 3527 1 6131 1 2654 2833 1 3412 3874 14595 5366 7036 23297 8112 1 2822 20617 2560 11245 8851 22123 2807 5639 10782 48838 1 4072 2534 1 3416 3541 C18 H30 O3 S 154843 267510 150426 168709 158290 184609 162723 173439 266387 238044 162014 150146 166244 200067 164316 384188 253475 225538 559462 309352 137002 147087 481703 148450 351691 285703 785463 201411 206227 357463 1635283 145285 150540 163567 153200 173999 174699 Naringin 4279 10903 6235 1 6115 9378 5580 1 12651 9407 8179 4755 4016 5536 5735 6071 11996 1 9812 9759 6384 1 4750 2285 6706 11823 24521 7905 1 2145 8872 1 1 5159 1 1 5570 Butein 4''-arabinosyl-(1-4)-galactoside 1 17066 7049 1 6714 12916 8033 1 13865 12694 11257 5710 5552 8676 1 10941 18912 1 14574 13767 6366 6585 1 2436 10337 16333 8499 11197 1 1 16440 5243 1 7439 1 1 1 C17 H28 O3 S 138427 272362 120321 146148 151023 184760 137000 170715 267063 231151 167193 127255 145790 200680 169717 417150 244241 220573 595642 302343 105659 121722 491426 125722 305638 238368 296920 173772 154461 272003 1705457 118416 125212 129325 1 137706 124851 372.9318@0.99197525 1 7946 5658 1 4023 1 1 1 6335 7713 7788 1 1 1 1 1 1 1 1 1 8812 1 1 1 1 1 1 4577 1 1 1 5054 1 1 1 1 1 C13 H14 N9 38915 41691 30729 35453 42499 36279 41714 39748 34088 42359 56654 29461 39759 17622 20005 34784 15550 25059 34001 38234 53835 72779 39551 44669 32602 46750 1 13480 10342 16676 40308 13077 3405 7489 11873 26327 27777 C8 H8 O6 S 97922 426317 253307 102672 206740 305622 265145 27605 383350 445295 300296 180571 186827 208101 174765 195334 486534 100425 195811 325200 488949 173760 81721 79973 167586 321521 252329 294843 65275 44265 201132 205675 67833 215409 42342 51490 192118 485.9893@0.99429214 1 23846 1 1 9689 1 1 1 21545 28261 15919 1 6364 1 1 1 1 1 1 1 34600 1 1 1 1 1 1 15268 1 1 1 1 1 9774 1 1 1 1176.7814@0.99556535 1 54446 60435 1 1 44708 41764 5665 102153 59002 37601 106800 76875 46242 1 55087 52775 22157 14486 25938 114746 24480 10436 78770 52959 1 1 94628 36244 34642 77999 49359 21046 8906 18171 1 1 269.0358@0.996 1 1 1 1 1 1 1 1 1 1 2749 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 96.9595@0.95494 1 1 1 1 1 1 1 1 1 1 2178 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3144 1 1 1 C3 H8 N O S2 10586 9596 8276 1 11181 1 9564 11918 10723 1 11225 10467 12092 1 1 13546 10655 1 11133 10904 13126 1 12269 11270 12482 1 10577 12000 11116 13021 12354 11550 10468 11084 11058 1 10471 916.6052@0.99941516 1 14306 14121 1 1 11101 9426 1 24019 14241 8225 22262 17235 9045 1 9001 9377 1 1 7222 32749 5350 1 22035 8741 1 1 19236 9578 15199 17816 12230 5741 2340 3709 1 1 C16 H26 O3 S 43436 74301 32399 42317 45552 52677 41909 51637 1 64826 43955 1 43487 49548 50824 96838 59007 58334 146025 77168 1 38664 112668 42351 87580 75512 106456 47686 49864 89505 415180 35737 40711 43569 42620 44073 44947 C9 H20 O S3 48406 30482 15985 34884 9440 23265 54811 27130 33426 11883 27529 42623 32823 22846 8515 18356 19736 20381 8774 6764 20625 44337 12809 18391 32764 54113 45531 12999 14396 100478 70488 47883 20169 11958 20967 10473 1 C17 H25 N O6 103204 157750 165092 93107 90909 144096 79122 16537 164989 158515 101140 180946 116395 70952 88667 70768 52485 49499 62869 136864 172156 60957 107323 162316 56758 96162 91796 152317 122373 167186 143692 319024 158033 138390 107727 57465 74004 1256.7062@1.0083172 1 11350 12995 1 1 14914 1 1 33164 13375 12196 26986 26945 1 1 1 1 1 1 1 33858 1 1 20326 14876 1 1 31288 1 1 15524 16019 5822 1 1 1 1 1272.7@1.008411 1 1 1 1 1 1 1 1 13610 1 9405 17505 10933 1 1 1 1 1 1 1 21683 1 1 16652 1 1 1 11762 1 1 1 1 1 1 1 1 1 C6 H14 N3 S3 1 36123 1 45478 1 26628 1 1 47269 20799 30493 59395 1 15291 1 20060 23226 28873 1 10654 26100 1 16829 1 1 1 1 18814 20416 156522 87029 58887 27944 16181 10656 14643 1 Ribonic acid 1 26587 16070 58372 16186 22629 69601 1 29720 17132 22770 20429 10143 1 1 11498 15872 13081 10112 1 21144 17207 13015 15740 1 59784 14570 14541 15417 96278 60990 41431 17672 8876 9339 10990 6736 314.0856@1.0111252 30854 21160 12085 28408 1 13313 62171 1 21502 1 13665 23755 1 6492 1 10118 11909 9762 1 1 12504 1 7279 13065 1 1 1 8644 1 63102 41846 28129 12297 1 2847 1 3795 meso-Tartaric acid 12694 9996 7933 25303 19125 15751 38092 1 13318 1 8546 17472 3973 6056 15739 13352 6678 8850 3564 5606 10793 5863 5538 1 4344 42207 1 4478 5512 34986 26930 17713 24767 3627 1 4257 1 1211.2144@1.01 1 1 1 1 1 1 1 1 1 1 14676 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1208.2153@1.0111154 1 24653 1 29973 18569 22632 39194 25057 3462 1 13657 36180 8869 1 1 1 1 1 1 1 1 15773 15975 1 1 32955 12003 1 1 7600 43744 50491 19873 1 7022 1 1 244.7728@1.0108647 1 1 1 1 1 1 1 1 1 1 18181 1 14363 14586 1 1 21502 16989 1 1 14908 16012 1 1 1 1 1 1 1 1 1 1 1 17982 1 1 1 1060.178@1.0118902 1 32267 1 23677 1 24047 53238 32365 35344 1 32161 6417 12090 1 1 1 1 1 1 1 19800 15623 18043 15891 1 54417 20055 13076 13183 9222 54893 53673 20664 1 1 1 1 1139.194@1.0111914 1 4925 1 6228 1 1 1 1 5692 1 4983 6617 1 1 1 1 1 3780 1 1 1 1 1 1 1 1 1 1 2946 1 10690 1 2916 1 1 1 1 1134.1971@1.0109972 1 29546 1 34254 19746 30508 45457 1 31869 1 29325 39582 10989 1 1 15006 1 21585 1 1 22821 17405 17032 17778 2772 1 18580 10811 1977 1 48913 48545 22193 1 1 1 1 298.0544@1.0164382 1 1 3109 1 1 1 9140 1 5366 1 3338 5512 1 1 1 1 2357 1 1 1 1 1 1 1 1 10766 3588 1 17970 1 8685 8197 2413 1 1 2206 1 1282.2332@1.0124918 8610 21182 12927 28822 16914 15618 42078 23460 24087 1 24371 31714 1 1 1 1 19003 1 1 1 1 1 1 14260 1 26940 1 1 1 1 49473 37227 20455 1 1 1 1 1065.175@1.0119951 1 4851 1 1 3436 1 8574 4535 5289 1 5119 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10209 1 1 1 1 9262 1 1 1 1 1 1 1287.2319@1.0133033 1 4779 1 6410 1 1 1 1 6820 1 5138 7235 1 1 1 1 1 1 1 1 4369 1 1 3335 1 7804 1 1 1 1 1 1 1 1 1 1 1 996.5303@1.014357 1 12550 13543 1 1 1 1 1 25542 15637 5102 17421 4975 1 1 1 1 1 1 6924 36341 1 1 13767 2347 1 1 18143 1 1 11683 5758 1 1 1 1 1 986.1607@1.0135245 1 36446 1 47900 24204 31731 62152 1 22356 23986 19628 50679 11472 9873 1 1 27976 29458 13324 1 4321 13306 1 25752 1 66066 12813 19455 15344 19094 59391 56236 4521 10694 1 18704 1 989.1586@1.0138857 1 1 1 1 1 1 1 1 20646 1 18272 1 6770 1 1 1 1 1 1 1 1 10844 1 1 1 1 10494 1 1 1 1 1 1 7635 1 1 1 205.9887@1.0146084 1 8859 9948 1 1 1 1 1 1 1 6634 1 6990 1 1 1 1 1 2384 1 1 1 1 1 1 1 1 4847 1 1 1 1 1 1 1 1 1 1356.2506@1.0160954 1 21167 12424 1 21060 19256 33988 21393 22604 1 22116 31426 1 7587 1 1 16691 15728 1 1 1 1 13530 1 1 23721 15406 6177 1 1 40083 37491 18913 1 7049 1 1 1361.25@1.0162443 1 5933 1 1 1 1 8762 1 5891 1 6850 9125 1 1 1 1 5097 1 1 1 1 1 1 1 1 1 1 1 1 1 12390 10675 1 1 1 1 1 917.1378@1.0177375 1 1 1 5500 3345 1 1 1 5086 1 2881 1 1 1 1 1 1 1 1 1 3354 1 1 1 1 9023 1 1 1 1 6885 1 1 1 1 1 1 179.8515@1.0221622 1 1 1 88613 105552 1 1 1 198045 1 128172 1 94208 130006 1 124162 1 1 1 1 1 1 1 76216 113168 1 91946 1 1 117627 1 120425 1 70121 1 1 121406 912.1427@1.0166682 23028 35963 25353 45987 24628 18234 63170 22544 39349 12311 33519 53668 19365 15811 15999 12969 1 26628 12408 1 26414 21048 22140 25767 1 71076 18300 12113 23350 18411 60952 62602 17363 10555 1 10649 1 744.4497@1.0225152 1 1885 8731 1 5353 1 1 1 2636 1 1420 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 838.1233@1.0203314 19887 19744 22629 1 13183 26699 31396 21097 31059 1 17513 27311 10485 13277 14620 17598 13477 14742 8502 7786 1 18861 18264 20523 12815 41695 20158 11595 18855 18335 47280 45719 3810 13029 5676 15067 1 841.1227@1.0206012 1 12628 1 1 6922 1 18625 12057 1 1 12128 18965 5977 1 1 1 9373 9925 5003 5031 1 1 1 1 1 28185 1 8613 12555 1 1 1 1 1 1 1 1 392.6735@1.022355 1 1 1 1 26346 1 1 1 26186 42939 46078 23899 1 43612 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 54666 282.8734@1.0526822 5606 12753 2309 7195 9259 12586 1 7429 3781 1 9229 1 1 1 7961 1 1 1 1 1 1 1 1 5283 1 1 1 2385 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9592 47712 16456 13208 11758 13977 33123 31530 14666 6702 1 14943 1 542.2415@1.026 1 1 1 1 1 1 1 1 1 1 5077 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 730.4321@1.0388849 13749 1 1 1 2365 1 1 1 1 1 1748 1 1 1 1 1 1 2096 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Tricetin 7,3''-diglucuronide 1 5328 6650 11285 6853 2598 1 1 2851 1 3286 16384 1 1 1 1 1 1 1845 1 3288 1 1 6132 10464 27736 10539 3908 31559 1 10403 10682 2400 1 1 1 1 C42 H28 S5 4277 6662 1 6211 1 1 10853 1 7850 1 5051 1 1 1 1 4133 2680 10155 6410 6352 1 5379 3751 5316 3642 1 1 11697 3032 1 1 1 2924 2625 1 4835 1 210.8523@1.0284251 1 1 1 1 1 1 1 1 1 1 2873 1 1894 1 1 2472 2561 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2590 1 665.6376@1.0354303 1 1 1 1 1 1 1 1 1419 1 1596 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1000.9274@1.0322999 17993 26089 25080 22211 35079 34484 8914 36280 35919 54604 41287 31312 26337 38938 33916 37160 38221 52156 42703 58225 44704 19782 46996 1 24867 30431 34381 39557 26469 2915 38837 51311 30789 28826 45705 37594 42979 302.8955@1.009876 1 29652 1 1 1 34598 1 1 37744 35879 2594 1 1 1 1 35956 1 1 1 1 1 1 36554 1 1 1 1 1 1 1 1 37431 1 33268 1 35834 1 C26 H44 Cl2 N7 O10 S 632755 656179 564582 569317 621343 574546 579719 524413 690221 700779 634642 701931 771121 681585 632004 643652 588620 549994 476943 433880 735661 551011 494091 702049 560514 682493 673981 541780 559498 703434 729958 506961 116638 121212 96194 101207 95703 275.8294@1.0351171 1 3028 1 1 1 5988 1 1 5924 6763 7289 4580 3372 6352 3888 1 5194 6819 4989 1 6238 1 7541 1 4338 4695 1 6584 2715 1 7035 6915 1 3763 5912 5795 5105 762.5916@1.0368193 1 1 1 1 1 1 1 1 1 1 1853 1 1 2017 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 913.0145@1.0371665 1 1 1 1 1 1 1 1 1 1 5061 1 1 1 1 1 1 1 1 1 2678 1 1 1 1 1 1 1 1 1 3472 1 1 1 1 1 1 79.9263@1.0316683 1419457 2141640 2406307 1956906 2456885 1 1733954 1 4417012 1 3536185 2666739 2092472 1 2108807 3111615 1 3503755 2318182 1 1 1771432 1 1140489 2049585 2474149 2196348 2984319 1488291 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815.0632@1.038831 1 1 1 1 1 1 1 1 1 4992 3564 1 1 1 1 1 1 2422 1 1 1 1 6225 1 1 1 1 5051 1 1 1 1 1 1 1 1 1 770.5818@1.0335646 1 1 1 1 1 1 1 1 1 1 1862 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1857 1 1 1 1 1 1 1 1 1 667.6347@1.0368018 1 1797 1 1 2384 6520 1 1 7200 3446 8354 2116 1 8022 1 1 1 1 1 2537 1 1 7699 1 1 1 1 5606 1 1 7191 3096 1 1994 1 1 1 764.5873@1.0360496 1 1 5518 1 6244 11180 1 1 4611 12171 13867 10670 1 12738 1 1 9727 12027 2202 2720 13333 1 13241 1 1 1 2107 11564 1 1 3688 11156 2923 1 8741 11798 2562 960.4913@1.0349602 1 2338 10029 1 11801 1 1 1 1 16642 26668 16271 7447 1 1 1 6102 1 8837 16050 12199 1 17381 1 7004 10833 8366 15880 1 1 15012 15762 8749 8203 18713 13752 10395 180.8746@1.034597 1 5636 7623 5031 1 1 1 1 10630 1 11750 8457 6038 11373 1 8972 1 10859 6348 8841 10049 1 12551 1 5300 6744 6667 11845 4874 1 11465 11019 6921 1 8938 9476 1 1057.439@1.039 1 1 1 1 1 1 1 1 1 1 6682 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 372.7822@1.035546 1 1 1 1 4812 1 1 1 5479 6218 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34356 46633 1 1 1 44875 1 1 1 1 43074 24464 3280 2513 1 1 36926 42245 1 54351 64941 32197 25770 1 55765 1 Anhalamine 156752 19610 178389 763535 367694 434444 657419 325962 278402 245676 623763 155636 430360 334687 1 143349 109379 152565 125005 23598 86125 38111 1 93087 30079 305185 163419 83965 57593 49192 61895 32131 87586 38469 46763 19277 38101 423.1788@1.0631137 1 1 1 4639 16644 1 32362 34425 1 1 15150 2235 13722 1 21766 34242 12774 1 1 1 1 35743 27053 1 24969 9072 15384 1 5815 1 4899 1 1 6331 1 36943 38451 582.9545@1.0626898 1 1 1 1 1 1 1 1 1 1 5431 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2834 1 1 1 1 289.0315@1.065 1 1 1 1 1 1 1 1 1 1 3101 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C6 H14 N3 S3 - 1.0587728 105940 75891 1 85934 65463 38657 1 73014 1 42339 42124 1 77641 23030 78615 28724 43053 36386 71863 65634 48390 95357 38019 77461 78186 96607 73836 93266 225500 1 64924 1 53990 37067 47969 66812 50283 314.0858@1.0614556 1 1 1 1 14691 13258 1 1 1 7712 10457 1 1 5891 15774 1 1 9174 1 14148 13397 1 8490 1 1 1 1 1 47879 6520 20600 1 1 1 1 10107 7831 223.1218@1.064643 1 1 1 1 1 1 1 1 1 1 3728 2081 1 1 1 1 1 1 1946 1 1 1 1 1935 1 1 4246 1 1 1 1 1 2025 1 1 1 1 447.1073@1.0672626 1 8096 11196 5587 8400 1 1 1 5750 10683 7558 9564 1 10802 6930 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6871 1 6747 1 5?-Chola-7,9(11)-dien-24-oic Acid 1 26839 57594 2805 24481 22719 1 1 17869 17862 14151 23545 23438 1 1 1 1 1 1 21383 41066 13777 1 46942 1 1 1 24719 44763 1 20943 36703 25861 9157 12606 1 1 5alpha-Androstan-17beta-ol propionate 7231 20544 32121 1 13755 17305 20465 1 16702 16194 12059 32006 50058 1 1 7219 6802 1 4086 15865 49639 17727 8823 60336 2987 1 1 24189 49543 5144 17946 29181 26786 14656 30897 11219 1 2E-Eicosenoic acid 40350 9229 26311 3064 25387 1 22970 18379 11134 7791 11867 19934 37434 7103 16410 11653 5728 10268 10139 8352 24132 32099 12540 18444 13523 23181 13208 12246 30390 45372 9790 18144 11530 12452 9773 14288 13173 C16 H20 Cl2 N O 26820 26627 24307 1 6295 1 6437 1 19986 1 6619 21734 29011 1 10900 1 19979 1 18213 1 6520 32945 1 10647 4732 25121 28090 21546 10138 9575 6335 98864 26305 21170 19151 1 1 374.1086@1.068482 33696 23373 30448 8708 13268 19876 1 1 21661 23277 11838 11994 13425 20077 1 1 22870 23291 1 24122 36818 1 20732 1 1 11464 1 28706 1 3871 28357 32231 9068 18006 31414 19853 8091 179.8517@1.0621138 183766 225183 1 196005 235123 1 220154 194736 25371 1 211269 228518 176524 215913 211762 184249 1 1 220591 1 1 182337 182236 151345 186621 1 232280 221808 205006 1 231889 213070 193448 216971 241002 1 200105 11(Z),14(Z)-Eicosadienoic Acid 25219 8067 22409 1 16610 8360 17109 13146 8150 6755 10191 14811 30872 7417 4531 7367 1 1 5314 9107 28552 17126 7044 20038 2604 11750 1 11818 25425 1 10658 14534 10882 5578 13295 11061 1 17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one 1 106394 219699 14973 99123 92424 40771 1 97741 84979 57284 185529 225039 41099 1 31787 32064 7451 12324 83632 238354 102958 49213 305722 10934 15280 1 147934 221383 27278 114171 244597 145988 103327 100325 25049 20206 Topotecan 1 1 1 1 1 1 1 6112 1 1 4997 1 1 13468 1 4875 6528 5342 20397 1 1 10547 7435 1 3378 1 4855 1 4210 1 1 1 1 1 1 5012 8137 17-Methyl-5alpha-androstane-11beta,17beta-diol 23868 41936 76458 10924 55569 33606 25261 11174 31226 32923 30838 40537 60580 21839 6738 14159 15700 9327 10335 39144 69279 42590 1 65644 7773 18133 17094 48166 64694 11284 38922 64238 50405 30403 48753 20095 13883 L-Homotyrosine 25450 39724 18777 24961 12774 23121 1 1 27361 14022 17377 12688 23461 21249 16496 1 28744 26959 11741 18103 17192 1 16894 27708 25469 1 1 14993 12811 6759 8749 16449 8862 17515 1 1 1 Stearic acid 126967 70654 122775 97883 138040 43567 119062 105516 87471 47900 151337 198549 197199 58136 74564 119223 100540 55272 56725 47166 90328 144601 68915 124605 71407 120702 103200 55778 113926 87486 83927 89513 89579 57939 60244 73212 56686 C14 H2 N O3 5935 31836 23379 3629 14522 54103 1 1 26683 22568 24636 1 9293 1 1 1 35079 1 5536 35731 18981 1 1 1 1 21747 1 20305 8932 1 17324 1 1 1 1 1 1 376.1076@1.0594141 1 1 1 9973 13316 1 1 8846 6014 1 11505 15767 14230 1 1 1 5988 1 11793 1 1 13389 1 3876 8609 12055 1 1 15175 4106 1 1 11442 1 1 1 8933 C18 H25 Cl2 N6 1 1 1 7368 1 8673 26408 27954 1 11444 40541 8545 13242 38831 23895 56456 51578 20937 1 14354 1 69301 52420 1 16241 13286 16696 3068 31254 1 21035 1 1 25711 15789 78144 71290 6alpha-Methylprogesterone 1 1168626 2461969 106949 1215006 971110 158005 1 1046372 938520 494451 1918347 1893445 412321 1 284123 323822 1 96051 789208 1989375 1001535 547060 2575750 102081 93049 95014 1384485 1848665 263675 1101792 3100869 1561527 1258325 716971 134267 133224 C24 H24 N4 O 28788 26117 22691 32628 33069 1 37852 34871 23848 17101 33263 52911 42291 16388 19954 31808 29275 16887 17710 15872 13575 28145 18512 32091 20909 30043 30800 14994 31749 18232 21760 16221 22694 21712 16183 18751 1 2-Ethylhexyl-4-hydroxybenzoate 21417 17208 22836 24404 23572 23948 35419 1 22333 23695 25808 1 1 27133 1 1 22477 23591 22195 28968 13508 23825 23488 20527 27704 36269 28766 22552 25594 31342 25567 14186 17834 21843 47629 28778 25586 Arachidonic Acid (peroxide free) 93946 541692 636034 106334 386009 386489 216725 42970 467763 449740 268312 631243 698914 252357 49592 195261 210188 63574 79833 312756 649955 382494 230805 626247 87318 154628 154813 554292 723455 151470 481004 815669 900378 492449 703754 209227 120648 Petroselinic acid 950717 212115 668074 195382 522602 186088 409664 387833 206481 237651 265039 377546 807586 244431 354872 224177 164080 238230 314912 211255 1073485 517176 239599 406991 182303 399637 262410 286675 498623 247313 306029 563618 311822 230073 317246 388226 1 1583.306@1.0707158 1 1 1 1 1 1 6041 1 1 1 3781 8232 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11695 1 1 1 1 1 C28 H22 N O2 1 5579 1 1 1 5021 1 1 3354 1 2063 1 5608 1 1 1 1 1 1 1 1 1 1 6409 1 1 1 1 1 1 4673 1 1 1 6772 1 1 C18 H31 Cl2 O4 S2 1 1 1 1 9979 11148 1 1 7374 9319 10852 8724 1 1 1 8357 7359 1 20808 13474 1 1 13659 1 11614 19634 16241 18442 1 1 19226 1 17562 1 17315 1 1 C34 H20 N9 O 1 4427 1 5930 4146 3815 1 4976 3591 5507 4683 4271 5534 5721 6041 1 1 5080 3114 1 5462 5064 1 3919 1 5910 1 1 4868 4939 5683 1 1 1 1 1 1 C26 H24 N O2 109046 32310 57462 31410 55213 1 51024 61133 24715 1 31965 38277 72040 31680 49178 29533 21043 30775 44617 29460 66482 48094 28112 52286 26238 45935 32233 35670 57258 25108 33075 48750 38977 31474 35127 41638 36143 Mibolerone 1 131433 268382 13299 196298 124860 17124 1 121748 142871 83224 194883 145023 55110 9863 42805 49341 11479 16237 95785 196821 140051 81877 167805 24424 23326 23885 183826 144350 40553 151234 341407 164431 160120 52725 14008 1 419.0886@1.07249 1 1 5339 1 12977 1 1 1 10022 1 16334 16527 6804 1 1 1 3914 10536 1 1 17563 16957 4482 1 1 1 1 1 5465 1 12234 1 1 1 4042 4947 4932 443.0899@1.0700989 37449 11492 19142 1 5788 1 25386 1 1 1 4184 5996 39832 1 1 1 1 4356 3722 1 51395 30110 1 24614 1 1 1 1 36121 1 5441 40243 1 14314 1 1 22943 532.9931@1.0687308 1 1 1 1 1 1 1 1 1 1 9436 1 1 1 1 1 1 1 1 1 1 1 1 1 16810 1 1 1 22301 1 1 1 1 1 1 1 19673 1580.3066@1.0714948 1 1 10156 1 7608 6152 1 1 1 4717 11697 1 1 1 1 1 8938 5333 1 1 1 9094 5474 7097 1 1 7224 1 1 1 1 1 11720 4757 1 1 1 375.1261@1.073 1 1 1 1 1 1 1 1 1 1 4933 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Chaulmoogric acid 1 313816 687434 161803 558823 275959 347228 1 325509 408823 349912 513022 761670 277529 232517 253609 218282 206631 233438 318551 1091078 595825 297198 496255 147566 303340 208456 413403 631342 202173 377180 680778 388158 362550 364701 304470 320752 C25 H12 N2 S 4230 3987 1 1 4677 1 1 1 1 1 2785 1 1 1 1 1 1 1 14812 15085 6737 1 1 2374 16033 10140 1 30169 46988 7140 2580 5436 5689 4771 1 11446 1 374.0529@1.0749484 10725 12188 10061 8024 8609 4988 7439 4099 8262 6601 15803 6024 13372 3555 9122 1 12986 8505 1 1 7333 10682 1 7257 6410 24462 10646 1 27510 8854 1 10529 12602 5523 11905 1 7344 530.9862@1.0702474 1 15427 20996 3726 15864 1 24660 1 1 1 4516 14845 1 15997 1 1 1 17644 31828 1 26537 1 1 23745 1 26617 1 1 1 1 1 25715 24392 23257 22024 27049 1 551.2249@1.075 1 1 1 1 1 1 1 1 1 1 1611 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Palmitic acid 142245 80553 160137 92130 173802 73813 114450 111746 96098 74856 145609 171215 203284 83832 105937 108909 99633 84192 95166 68574 205020 172720 84009 110579 97724 147859 139904 85830 137217 75807 112195 161847 104063 82131 67159 75370 94036 442.3076@1.0768427 11384 1 1 6388 1 1 1 1 13630 16335 5737 1 1 1 10885 1 1 9541 6535 1 10621 8894 8450 1 1 8360 17067 1 1 1 1 3834 1 9211 1 1 8575 ?-Linolenic Acid 34102 43096 86095 1 53711 36834 31075 25939 41246 54731 37274 65564 89055 1 15194 20477 1 1 16673 27991 132412 64651 42051 73726 1 20361 1 49621 84215 24707 45433 92061 50353 44444 43870 53322 1 698.2972@1.0728707 1 1 1 1 1 1 1 1 1 1 2021 1 1 1 1 1 1 2746 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C24 H22 N O2 83364 52524 75188 53239 90384 45913 69777 73920 48782 1 73157 1 100445 45364 63145 56971 1 52791 59359 44056 79450 86386 44492 1 56856 70315 1 50682 80536 31679 56987 72286 1 43956 40918 1 53710 370.3433@1.0752602 1 1 1 1 1 1 1 1 1 6277 6310 1 5818 1 1 1 5001 3396 3724 5336 11123 1 1 9236 1 3712 4283 6621 11357 1 7936 1 1 3319 1 1 1 Scarlet Red 30841 1 44298 18541 48389 1 32792 21631 36347 42129 32490 43045 52013 27966 25605 26792 1 1 26077 33721 54149 43004 29516 43727 16592 19744 18987 1 45186 14136 32096 48083 38737 37143 34803 25575 29633 416.2539@1.0751393 1 4453 1 1 1 1 1 1 1 1 3634 1 1 1 1 1 3106 2123 4992 1 1 1 1 1 1 1 1 1 7637 1 1741 1 1 1 1 1 1 558.4638@1.0774047 27837 13826 11674 1 12876 13268 17585 23416 11248 1 8290 10928 36760 4655 1 5836 7707 1 3333 5485 51805 11209 7631 25251 1 1 1 22760 31684 3891 16736 20854 17650 13291 38447 21451 1 C4 H3 Cl2 O6 S2 31714 11050 42025 25295 37374 10330 35037 22801 26285 27011 29594 30416 35073 23621 23253 21544 38384 21858 24745 22902 44184 40705 1 13458 17580 28720 19216 27074 31103 6777 27539 47554 14790 23872 24826 21727 19938 446.1859@1.1331193 1 1 1 1 1 1 1 1 1 1 1549 1 1 1 1 1 1 1 1 1 1 1 1 1 1519 1 1 1 1 1 1 1 1 1 1 1 1 trans-9-palmitoleic acid 68581 18291 72148 28907 46156 24176 38029 37859 25722 18691 22917 30835 80500 36847 36939 28796 19823 30559 60345 20408 127026 57645 28189 63670 22987 48870 19226 53847 44129 22314 50809 118368 28601 28938 27826 36534 39515 C4 H5 Cl2 O S4 77954 51299 83390 46823 73870 73260 54147 43939 57554 68178 58508 69082 68856 63671 50922 54677 72033 60881 50484 59193 88623 72792 1 56577 40023 69262 49897 67285 65154 34853 58935 89946 53737 45956 51468 60264 51698 222.8698@1.0783597 1 15369 21836 16087 19955 13892 1 1 11066 1 17229 1 10777 7076 13146 1 1 1 1 1 8734 7104 1 1 4654 1 1 1 20031 1 13313 1 16853 2017 11572 6871 1 Bumetanide M1 1 1 1 1 1440 1 1 1 1465 4301 6438 1 1657 1 1 3861 8523 5327 4743 4293 1 1 1 1 5018 1 3452 1 1 1 6828 1 1 1 4451 6886 1 604.0982@1.0773162 1 2744 1 1 1754 1 1 1 2745 1 2062 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2558 1 1 1 1 1 1 1 1 1 250.1189@1.1476879 1 1 3237 1 1 1 1 33145 1 1 1580 1 1872 1 1 1 1 1 1 1 8051 1 2796 1882 1 1 1 1 3258 1 2364 1 1 5636 1 1 1 638.389@1.0790099 1 15673 1 1 1 21367 12024 1 17208 18543 7038 13123 1 11062 1 8498 12063 1 1 11035 21692 1 7421 1 1 1 1 26440 17755 1 16656 11180 14995 12130 1 1 1 708.0513@1.079558 1 1 1 1 1 5691 1 1 4595 1 2720 2690 1860 4486 1 1 1 1 2841 1 3845 1 3743 1 3403 1 1 1 4225 1 11430 1 4511 1 1 1 7200 296.8886@1.0746087 1 1 3120 1 3018 1 1 1 1 1 1423 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 548.2658@1.0778961 1 1 1 10103 1 1 1 1 1 1 12440 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 504.4144@1.08 1 1 1 1 1 1 1 1 1 1 1538 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C44 H66 S 1 1 1 3726 4756 1 1 18101 1 1 3368 3828 8220 1 13701 1 1 4567 6963 1 3080 8148 1 2030 7726 14078 6689 4102 4646 1 1 8099 5994 6936 1 7139 14820 392.1556@1.079599 170699 1 73663 1 70362 1 76050 1 1 1 46720 11699 43218 1 1 1 23343 1 54433 1 1 1 1 1 1 1 46365 1 38202 14910 6455 1 1 1 1 1 1 416.1533@1.0804741 12064 1 1 13427 38753 1 32519 1 1 1 29814 18378 1 19680 1 24202 16809 12756 1 12936 1 35691 20067 1 1 23892 1 1 24178 1 11562 2817 1 17746 23140 38429 1 666.244@1.0806768 1 1 1 1 1 1 2454 1 1 1 11051 2625 1 1 1 1 1 1 2493 1 1 1 1 1 1 1 1 5072 1 1 12694 14009 10126 1 1 1 1 586.2834@1.0761187 1 1 1 1 19599 1 27093 1 1 1 18334 1 1 1 22729 1 1 19469 9851 1 1 1 1 1 1 27019 1 1 3923 1 1 1 1 1 1 14110 24728 706.0526@1.0795661 1 1 1914 1 3605 1 1 1 1 9280 3209 2238 2236 1 18972 1 1 1 2633 1 1 1 1 1 2465 11868 3681 13244 3717 1 9282 5246 3503 14297 8833 1 5899 360.1931@1.0779045 1 1 1 1 11658 1 1 1 1 2110 2540 12878 31593 1 1 1 1 1 1 1 23666 3629 1 15017 1 1 1 1 27770 1 1 1 13595 1 1 1 1 530.2875@1.081008 1 14128 10858 1 1 12987 1 1 1 1 9321 11585 12797 1 1 1 16007 1 1 1 1 1 12312 20784 3546 1 1 1 18756 1 17683 14546 14468 11827 1 1 9370 562.2505@1.082603 1 1 1 1 1 1 1 1 1 1 3581 1 1 1 1 1 1 1 1 1 1 1 1 1 13852 1 1 1 1 1 1 1 1 1 1 1 1 550.4573@1.0832915 1 1 1 1 1 1 1 1 1 1 4591 4387 8223 1 1 1 1 1 1 1 12166 1 1 1 1 1 1 4016 1 1 1 5112 1 1 1 1 1 646.333@1.0088555 3011 1 7167 1 2844 1 1731 4199 1 2560 4817 1 1 1 2770 10244 1 5036 17105 5537 1 1 4363 1 4240 3988 8295 1 3690 5728 39975 1 1 1 1 3720 1 Aminopterin 1 1 1 10314 93594 9359 1 1 1 13533 52559 44518 47480 41037 1 39264 34215 1 12720 25708 1 88727 48297 3908 1 1 1 3766 20941 7927 24736 14771 4331 48658 30078 1 43342 370.1888@1.084855 1 1 1 1 1 1 8717 1 1 1 11309 1 1 1 14374 1 1 5665 14101 1 1 9106 1 1 1 6609 6544 1 1 6515 1 1 1 1 2873 4979 6900 228.2089@1.0860182 6277 1 1 1 3935 1 1 1 1 1 6172 5298 11872 1 1 3835 4371 1 4528 1 8956 1 1 6991 3109 1 1 3663 1 1 1 1 1 2861 1 1 1 550.4176@1.0847664 3890 6138 8163 1 7056 7617 1 1 1 6915 3211 10401 12728 2989 1 1 3190 1 1 1 1 1 1 1 1 1 1 1 1 1 11877 1 1 9256 1 1 1 C24 H48 N3 O3 21532 6674 7836 3704 10511 6452 17999 14412 5258 7287 5846 6410 15171 1 6826 1 5824 4907 6192 7215 14139 9925 5654 16775 8917 8469 7840 6279 14944 1 7817 8405 8050 6468 11255 10862 1 C10 H14 O6 S 10169 112977 146162 18660 70736 73328 15713 1 117629 105898 36971 49405 83030 52230 21842 35012 63256 15763 27003 76725 84721 59385 50713 52460 26256 34476 45578 113980 60487 11219 143951 81287 75798 46096 39955 17302 26296 556.2979@1.0845741 1 1 1 1 1 1 1 1 7315 1 2273 1 1 1 1 1 1 1 1 5247 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 604.2964@1.0828612 1 1 13757 6052 13277 8439 1 1 1 1 15178 5424 1 8527 1 12880 8997 1 1 1 1 12197 3689 2222 17745 1 1 1 8707 1 4800 1 3212 5902 1 5081 1 692.4124@1.0874052 1 1 1 1 1 3492 1 22028 1 1 8892 2189 5118 1 1 1 1 1 4289 1 5891 1 1 1 1 5667 1 10966 1 1 1 6321 1 8273 1 1 4569 414.1401@1.0825484 1 1 46036 1 1 1 7928 1 1 1 7793 1 31201 1 1 8112 3669 1 13527 1 1 1 5326 1 1 1 26807 1 1 1 1 1 1 3740 1 1 1 422.3379@1.0862628 17854 1 1 1 1 6194 1 11566 1 1 5959 1 12007 1 1 1 4819 1 9120 1 18502 7702 1 24629 1 1 1 7718 18402 1 1 8865 1 1 15665 9614 1 C37 H63 Cl3 N2 O 1 1 1 1 1 1 1 1 1 1 18278 16670 1 16144 1 17115 1 11563 1 1 1 1 12700 14045 7384 8349 11283 1 27267 1 1 13111 1 13021 1 1 1 (±)9,10-DiHOME 846339 1 87833 78525 94144 1 240804 360385 1 1 50567 8647 123817 34704 229580 52512 20888 136552 183782 15444 1 128457 27337 1 122828 223169 216875 1 70280 127402 7161 1 1 18227 54379 169427 158550 602.3405@1.0874579 1 1 1 1 1 1 1 1 5724 1 6232 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 all-trans-heptaprenyl diphosphate 1 22898 1 1 1 34621 1 1 22325 39341 3763 1 1 1 1 1 23731 1 1 1 1 1 1 1 1 1 1 25779 1 1 26223 1 20420 1 1 1 1 C25 H51 Cl N O3 24451 16033 10467 1 20831 16965 21427 13683 7965 16837 13609 20033 30458 9832 1 14366 11183 1 1 20222 49247 12997 13909 1 1 1 1 18936 49808 1 21781 24032 25346 20307 31711 18507 11944 412.1552@1.0844918 22504 1 1 1 5900 1 12549 28408 1 1 3160 1 1 1 25093 1 1 16888 1 1 1 19897 1 1 1 13284 1 1 1 1 1 1 1 1 1 1 38381 C33 H61 Cl3 N5 O 1 8474 1 1 7963 11694 1 1 1 15589 12119 7263 1 9361 12142 1 1 9027 1 10507 13331 9767 1 1 1 17482 4903 12288 15665 1 13270 16531 1 9456 7003 1 10388 312.2301@1.0851614 9198629 5304 1746544 157462 404387 1 3911219 3764194 1 23607 207455 54722 450410 1 2900916 194805 1 621963 369465 92759 1 553616 1 1 66036 2397950 340376 1 291822 1372989 1 11978 1 577949 74492 777924 3236476 360.2295@1.099032 1 1 293057 15773 1 1 148963 1 3961 1 16782 17184 64929 27262 1 87395 1 1 1 1 14081 381201 1 16973 1 15419 1 7506 33586 28930 20096 20078 12265 22711 1 31266 34280 466.2648@1.0887735 1 1 1 1 1 2754 1 1 1733 1 2819 1 1 1 1 1 2305 1 3719 1 6549 1 1 1 1 1 1 1 5398 1 1 1 2336 1763 1 1 1 C29 H26 Cl2 N2 1 1 1 1 1 1 32008 12087 1 1 24854 17282 5089 10005 12400 1 1 1 10979 1 1 50048 26363 1 1 1 1 1 25448 1 22617 1 1 27016 6622 30261 44291 450.1563@1.0894113 16289 1 8307 1 11290 1 9665 1 1 1 17321 1 1 1 1 1 1 47765 3533 1 1 1 1 1 1 1 1 1 1 3103 8728 1 1 10005 1 31086 19435 C21 H11 Cl 6366 4471 3670 1 1 1 5893 1 8576 7090 13803 1 1 1 1 10456 1 1 21542 1 1 5599 7161 3815 19072 7869 5028 25625 32016 1 1 1 1 1 1 10031 1 622.3549@1.0881046 1 1 1 1 1 4679 1 1 1 1 5221 1 1 1 1 2928 1 1 1 1 1 1 1 1 1 1 1 4591 1 1 4838 1 3663 1 1 1 1 544.289@1.0859103 1 1 1 1 1 1 1 1 1 1 2697 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31356 1 1 1 14444 1 1 1 29994 1 1 528.2777@1.081664 1 6938 7032 1 5008 1 5566 20990 1 1 4846 1 1 16335 1 11264 1 1 21116 1 1 1 1 1 1 1 2906 21630 1 1 1 1 1 1 1 22376 1 Cymarin 1 5777 1 1 1 8922 1 1 9588 1 3274 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3468 1 6611 1 1 1 1 C39 H52 N9 O2 92480 1 1 1 1 6055 26369 46426 4310 7204 6663 1 1 1 29644 5439 5228 1 11064 4345 5588 18151 3677 1 6186 13517 8239 1 1 1 1 1 1 1 6385 1 19442 436.3545@1.0875814 12010 5847 1 1 7040 1 8823 1 1 7013 4439 1 10035 1 1 1 1 1 1 1 13335 5391 1 11363 1 1 1 1 11593 1 9299 1 1 5507 1 1 1 470.1301@1.1282837 1 1 1 1 11566 1 4994 1 1 1 4407 1 4107 1 1 22416 1 1 1 1 1 10308 1 1 1 16616 18160 1 3131 1 1439 1 1 1 1 4870 4601 192.1153@1.0881462 1 1 1 1 1 1 1 1 1 1 2313 1 1 1 1 8015 1 1 1 1 1 1 1 1 2421 1 1 1 1 2471 1 1 1 1 1 1 1 250.2295@1.0861933 29018 1 1 1 5744 1 10287 10574 1 1 3105 1 1 1 8638 1 1 1 1 1 1 9583 1 1 1 8575 5025 1 4852 4139 1 1 1 1808 1 1 10154 478.1758@1.088 1 1 1 1 1 1 1 1 1 1 2429 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12,13S-epoxy-9Z,11-octadecadienoic acid 1 26422 1 741405 1826616 66847 1 1 20561 128765 943295 237504 4334 554504 1 859549 473313 4691 1531131 374646 69920 2710165 625708 51147 527854 1 1532175 41874 1192520 1 244542 71609 26593 1 305852 2274973 1 690.4027@1.0933096 1 9328 1 1 1 1 1 1 1 1 39871 1 1 1 1 1 39440 1 1 1 1885 1 1 1 1 1 1 49153 1 1 1 1 17150 1 1 1 1 334.2139@1.1015682 1 1 102222 1 28680 1 1 1 1 1 5643 24741 71725 1 15054 1 1 1 1 1 1 1 1 1 1 1 1 5513 42585 15208 8724 22644 1 1 1 21211 21505 646.4415@1.0860701 1 1 22331 11065 30402 1 70927 75062 1 1 9643 1 23949 1 54304 9171 1 1 35720 1 1 54411 1 1 1 36452 32398 1 16764 27833 1 1 1 3244 1 39966 1 324.2658@1.0983425 81756 2108 11272 8539 24089 1 1 26007 1 1 8344 1 25256 5816 1 1 1 1 1 6517 9500 24454 3754 4340 1 33589 31424 1 19416 1567 1 1 4318 2511 6015 1 13317 170.0481@1.0859574 1 4720 1 1 10660 1 1 1 1 5307 2511 2334 1 1 12815 1 6494 1 1 1 6526 1 1 1 3685 1 10587 1 1 1 7284 1 1376 1 1 1 1 C32 H63 Cl N5 O 14117 10083 9591 1 5865 8125 5819 8312 6200 1 11305 10762 19027 1 1 6966 1 7141 9375 10080 17359 12968 7548 17695 1 13216 12020 11829 30777 1 11807 9283 10642 1 1 1 6826 354.3128@1.0863494 1 1 1 8577 4256 1 25431 5426 1 6160 5152 7682 1 1 1 1 6633 1 1 4233 1 6342 7483 13185 6262 10729 1 5522 1 6948 1 4281 5798 1 4832 4231 1 504.0718@1.0911696 1 1 1 1 1903 1 1 1 1 1 1924 1 1 1 1 1 1 37951 2193 1 1 1 5799 1 1 1 15235 1 1 1 1 1 1 1 1 1 1 506.0702@1.0893477 11262 1 1 1 5802 1 14875 19516 1 1 3399 1 1 1 1 3327 1 1 8693 1 1 10926 1 1 1 1 1 1 1 1 1 1 1 1 1 22005 13043 5-Oxo-ETE 1 18892 240774 50311 235695 23797 1 68490 27865 42980 91246 183657 278640 80738 51827 84328 69229 62263 45498 51263 165814 260010 70155 62777 34846 118983 103992 25414 142018 68520 60611 63789 81951 83679 102928 155478 1 5-Cholestene-3?,7?,12?,24-tetrol 1 3509 1 1 1 1 14984 5075 2116 7603 4852 4673 10293 1 1 4693 1 2227 3920 8221 17155 1 4755 16521 1 3486 4829 6220 15412 1 8344 7562 1 1 11373 5998 1 C17 H36 N2 O3 S2 1 1 46028 32931 44646 1 69328 82966 1 1 30533 17519 60104 24661 65598 35791 16304 43488 49593 18201 1 74984 21392 1 15817 57327 45423 1 48740 50498 5858 1 1 23206 15586 52662 64440 C36 H65 Cl N2 O 21531 20936 10150 1 15255 20238 1 17422 1 21989 18422 20334 1 11204 6144 16323 15245 1 1 1 49297 15559 17588 1 7711 16231 1 16940 1 4141 1 18098 1 14680 24217 9254 11033 Sinulobatin A 1 1 1 1 212559 15656 1 1 1 24997 71060 80001 236872 56845 1 1 43181 1 27143 43266 1 1 72641 23919 1 43463 30971 1 152130 1 54030 27606 1 114943 46754 173349 84314 139.0269@1.0888505 18919 1 17649 1 1 24941 23437 1 1 1 20873 19872 20543 18040 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20780 1 1 1 1 1 C16 H31 Cl N5 O S 38875 13542 20610 1 16328 8705 20793 36152 26624 31416 29115 15079 9201 15681 10839 5319 16458 19794 47732 27743 31594 9917 1 14391 1 20204 17039 7466 27002 1 21825 4405 16600 1 41095 17682 1 424.145@1.0914768 131980 1 39106 28435 27405 1 79438 119015 1 1 37455 1 1 1 97463 1 1 109652 57601 10559 1 46639 25129 1 1 47753 57439 1 1 4608 1 1 1 1 5546 98618 85299 Totarol-19-Carboxylic Acid 16968 7550 1 14064 79660 22976 19208 1 1 8499 27631 1 1 16074 12577 21286 19671 15656 13611 13390 1 81250 22772 37891 13815 18877 16216 1 11005 16882 17141 1 1 33032 10345 14312 48764 206.1306@1.1246301 25444 1 1 1 1 1 21171 38408 1 1 2287 1 7029 1 17554 1 1 17908 9431 1 1 1 1 1 8949 21821 17049 1 1 1 1 1 1 1 1 16030 18243 348.2655@1.089392 9468 2043 9884 1 9701 1 7558 1 2762 1 4465 20664 20631 1 1 1 1 1 1 1 32940 1 1 13079 1 1 4947 3256 21437 1 1 1 16156 2639 1 1 1 DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) 11809 1 1 1 5438 1 28045 1 16729 12426 8340 9594 1 1 1 5058 1 1 5045 31653 1 1 1 1 1 1 30454 10683 1 1 42541 1 36171 1 1 9595 1 198.1254@1.1137047 155153 1 1 15065 27477 1 48649 92468 1 1 9841 11020 22737 1 46047 19247 14435 42839 1 5901 8929 51345 8684 1 21806 60084 1 1 14246 26416 1 1 1 9996 1 52856 57789 592.4686@1.094508 1 30713 15790 1 15290 27197 1 30660 1 24436 19865 42195 81171 12367 13283 15130 19532 1 19208 18162 109617 24779 18035 160794 13217 14843 18890 52718 147076 1 21448 13463 16204 14946 64264 1 17162 506.1339@1.108031 1 1 1 1 1 1 1 1 1 1 3891 1 3113 1 1 1 1 1 1 1 1 12141 1 1 1 1 4851 1 1 1 2438 1 1 1 1 1 1 737.6526@1.0974292 1 1 1 1 1 1 1 3413 1 3249 1874 2115 1 1 1 3202 1 5314 1 1 1 1 1 1 1 6821 1 1 1 7140 1728 1 1 1 3961 7147 1 796.5473@1.095046 1 2753 1 1 1 1 1 1 1 1 3193 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C36 H67 Cl N2 O2 59646 40544 27564 1 29352 36564 47631 32607 22909 1 39083 1 59463 23203 21650 22726 29317 21596 27718 32563 1 31757 27717 1 24229 22240 28314 1 1 9749 31997 34100 32003 34144 1 1 27924 621.3597@1.096 1 1 1 1 1 1 1 1 1 1 2067 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C24 H47 Cl N5 22997 1 12381 1 13611 9821 14840 15241 6368 12114 9543 11079 18838 1 1 11637 11759 8713 16449 1 1 14831 6589 20999 13112 1 17165 8946 13057 1 12741 14579 14056 9951 17093 8718 8559 644.4281@1.091168 72701 1 3719 1 8225 1 7519 1 1 1 1800 1 7327 1 1 1 1 1 1 1 1 1 1 1 1 7661 1 1 4891 1 1 1 1 1 1 1 37529 4-oxo-9Z,11E,13E-octadecatrienoic acid 251941 2459 124154 34441 127841 8135 137879 81744 1 13818 68968 26404 133615 36352 74633 45457 28794 73237 70318 28235 1 171703 45107 7679 35446 87815 67719 3193 92057 44785 26542 10874 1 40432 32224 118388 120915 Ginkgolic Acid 21861 5706 43244 11938 59961 7161 37231 1 9074 10124 19936 52474 81582 1 1 15911 1 1 1 10365 69321 50861 10149 29796 1 21367 1 11853 62629 1 13661 17236 29500 19735 14013 1 1 484.3381@1.1023175 10287 1 1 1 1 1 1 1 1 1 6154 1 1 1 6033 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5597 1 1 1 1 1 1 1 26,27-diethyl-1?,25-dihydroxy-23-oxavitamin D3 / 26,27-diethyl-1?,25-dihydroxy-23-oxacholecalciferol 5057 11486 6526 1 6294 13105 9069 2634 10603 14624 8860 17741 19760 5890 1 8619 8862 1 5884 14274 38615 7197 9483 40223 1 4253 3621 13192 33713 1 17364 13341 20278 14941 18898 1 3848 C25 H40 N5 O2 S 11329 20105 20538 20185 26046 14856 1 16562 24088 25635 22304 25486 1 16652 21782 20000 24678 19574 13442 13603 19961 18965 15349 26251 15739 45226 29532 25224 15093 9959 28288 23811 17176 19459 11715 15456 14669 454.3641@1.1026434 1 1 1 1 6978 1 1 1 1 1 4997 1 1 1 1 1 1 3881 5354 5834 1 3057 1 1 1 1 1 1 10273 1 1 1 3737 6587 1 1 1 C17 H5 N2 O 1 3641 1 1 1 1 1 1 1404 1 5614 1 1 1 1 1 2621 1 6701 7814 1 1 1 6355 1 1 1 2563 6626 1 1 1 1 1 1 1 1 (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid 85034 1 1 14252 15054 1 26237 40893 1 1 5629 14001 16312 1 133135 7204 1 99494 47580 1 1 1 1 43096 19520 24914 24424 1 7180 17311 1 1 1 2979 1 113117 133844 C13 H22 O2 S3 1 18771 1 5039 1 14980 1 1 18361 22996 20261 6985 16394 10565 32961 4861 20098 1 15035 48502 20404 1 6877 1 4936 38891 1 34185 5483 1 20388 1 1 3293 1 1 6433 Di-n-decyl phthalate 13050 21284 14649 1 15613 22710 14581 5381 14955 17786 10424 23601 24828 9564 5756 10653 10198 3804 8614 21872 61988 12149 16008 61774 1 1 6488 22884 51025 6930 23963 29265 33035 21981 43745 15231 7378 (±)14-HDoHE 1 25777 232689 50138 296847 30496 1 1 40958 44849 69581 213557 232078 66751 1 66839 59385 1 1 54708 259097 278590 67665 119843 43591 1 1 45108 225041 1 53128 90242 133919 111944 1 1 1 2,22,25-trideoxyecdysone 1 5500 1 4338 3941 15314 1 1 14593 7540 8504 5028 17814 10837 1 1 1 1 15143 4347 21387 1 3202 1 7503 1 7607 13630 10721 1 1 1 22124 2097 4519 7905 1 540.4372@1.0976464 13983 1 6416 1 1 1 15936 17279 1 1 6936 8109 20956 1 7139 6900 1 1 9468 1 17986 10025 7862 18831 1 9563 16342 1 1 1 1 9263 1 1 13862 11085 7028 C34 H66 N10 1 2752 5199 1 5600 1 3089 1 3361 1 5593 5767 6483 3132 1 3634 4567 1 2609 1 10326 4449 3270 4828 1 5791 5589 2362 6172 6966 5991 1 4285 3039 1 3285 1 3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one 1 1 9692 1 15272 11262 24387 22505 8210 12420 10756 1 1 9177 11707 13062 13231 9103 14689 14783 1 13590 12175 46993 14282 12086 14702 12737 9223 1 5619 15147 17618 1 22242 18297 5577 590.4531@1.0999388 15515 1 1 1 3681 1 9003 9937 1 7091 6997 1 1 1 1 1 1 1 1 1 1 1 1 1 7752 1 1 3489 10528 1 5712 1 1 1 1 46745 1 8-HETE 150638 167308 472029 68564 287162 66481 132740 46923 416061 311641 118902 1197740 495546 84337 15817 77832 72365 30487 31869 77827 1738668 228224 51748 592276 38869 194241 1 269123 775719 97746 108987 255026 1560625 180125 449795 118216 1 214.1207@1.1178676 221863 1 33985 21888 25069 1 79437 101779 2123 1 24243 36716 30203 1 67649 1 1 55555 47768 1 4017 49335 14486 5747 28256 49618 67825 3232 29186 43897 7111 4339 10228 1 7455 59861 82017 535.1563@1.1039566 1 2014 1 1 1 1 1 1 1 7538 5325 1 1 1 1 1 5692 1 1 1 1 1 6107 1 1 1 1 1 1 1 1 1 1 1 1 1 1 826.5108@1.1014532 1 1 1 1 1 6922 1 1 1 1 4522 1 1 6041 1 5660 5650 4084 1 1 1 1 1 1 2594 1 1 7483 1 1 7379 7968 4407 1 5194 1 1 C23 H45 Cl N7 O 1 15764 5111 1 8297 1 1 18357 7957 17702 6487 13265 12552 1 1 1 1 1 1 10744 20617 15474 10516 35793 1 1 22280 11130 15452 11762 17270 17580 1 1 1 1 9004 Demethyltexasin 1 21797 1 1 1 7001 1 1 8030 34168 10277 50453 59813 1 1 1 1 1 1 27586 13316 1 3653 1 1 6208 7108 4142 33652 20928 8575 1 3082 1 1 1 1 282.2556@1.1039377 1 1 1 1 1 1 1 1 1 1 8569 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16360 1 1 1 1 1 1 1 782.5566@1.1064498 1 1 3347 8470 1 2787 1 1 3771 3153 4096 1 1 4471 1 4990 3822 1 1 1 1 1 1 1 1 1 1 4532 1 1 5718 5808 1 1 1 1 1 328.2343@1.103 1 1 1 1 1 1 1 1 1 1 20413 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2(R)-HPOT 836743 12573 445235 1 314844 31187 249349 369121 1 1 142782 74505 285839 121893 322118 125815 158994 163679 258308 86636 51919 411197 78464 39129 364858 468773 474760 31334 182046 143551 106198 33585 21179 85338 77643 219633 1 C20 H40 Cl2 N4 S 44839 78627 92482 74595 78632 115850 58368 40143 107893 107679 102051 80352 68766 110246 55186 96477 120134 72460 58832 90123 135802 57765 105980 58870 71852 90447 76832 108306 70849 40265 139639 123590 95098 77629 90780 72992 75919 C37 H67 N O S2 1 8186 15644 1 16242 9571 1 1 8969 9164 6725 4264 3659 21020 11580 25203 17669 26098 24226 9029 16485 24106 23961 12112 49022 1 16727 8862 25064 17733 13074 20935 5551 9616 18844 1 9136 362.2054@1.1056153 1 1 19852 1 8342 1 1 1 1 1 6040 1 1 3462 1 1 1 1 1 1 1 1 3025 1 1 1 1 1 1 1 1 1 1 1 1 1 1 238.1569@1.1355418 1 1 24186 9274 17081 1 49925 67347 4167 1 12304 7395 25251 1 5240 1 1 3309 17496 1 20151 1 1 12175 8258 1 15770 1 25519 21887 9370 1 6424 13465 7237 35292 1 HR1917 1 1 1 1 1 4176 1 1 9353 3082 3308 1 1 6834 1 6674 3565 1 1 5586 1 1 1 1 1 1 1 8463 1 1 8813 7300 1 1 2003 1 1 490.0759@1.1061926 1 1 1 1 1 1 1 1 1 1 1887 1 1 1 1 2870 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 628.432@1.1045704 16141 1 1 4243 21339 1 4617 16630 1 1 2588 1 1 1 10661 1 1 1 1 1 1 6601 1 1 11443 13201 17269 1 1 1 1 1 1 1 1 1 4695 564.4368@1.106508 1 1 1 1 1 1 1 1 1 9707 4570 1 13246 1 1 5858 1 1 1 1 1 1 1 1 1 5150 1 6537 1 1 6750 1 2057 1 2842 1 1 792.5889@1.1049731 1 8299 3698 6613 4794 7243 5011 1 4663 1 5150 7155 9085 5866 1 5016 5449 2694 1 5440 8139 1 4400 12863 9730 4750 6496 9184 9443 25668 10006 11258 9933 11602 5720 2940 4449 C29 H56 S2 20246 14871 12838 5542 15783 13108 21065 17596 11144 13621 12698 13844 21593 10467 13187 14911 11829 11857 18392 19614 30465 17604 14988 31680 14453 13340 17325 16390 39091 5330 19330 24288 17602 16608 17006 13395 13531 C30 H54 N3 O4 11426 18159 1 1 9203 18460 8478 6921 10368 17598 10134 20530 15177 10901 1 9805 9459 7842 1 19413 40040 9309 12287 25468 12629 9337 10820 18208 40256 3909 16813 12976 22327 16071 1 11273 5265 392.2199@1.1076571 1 1 58505 1 1 1 1 1 1 1 11546 1 1 8723 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14172 20357 284.1976@1.1057659 1 1 1 1 1 1 1 1 1 1 11454 1 1 1 1 1 1 23613 1 1 1 3877 1 1 1 1 1 1 1 1 1 1 1 1 1 3399 1 27-nor-5b-cholestane-3a,7a,12a,24,25-pentol 21025 8823 10960 1 12477 9206 1 15145 6719 9461 8775 11417 16278 1 7459 9873 9338 5950 12070 10147 28893 11380 15020 27433 12228 11445 11868 9199 29069 1 11902 11306 13184 12012 20330 12303 7946 290.188@1.1086665 1 1 23370 1 26679 1 32872 27031 1 1 10052 1 18356 5239 21609 1 1 10461 11139 1 1 33845 1 1 1 1 25577 1 14248 9770 1 1 1 7918 1 20317 1 464.3491@1.1093695 18219 1 10272 1 1 10489 15826 26604 1 8095 6767 4141 10659 1 4962 1 9731 1 13373 13024 13262 11379 10166 1 12719 1 12133 11875 38635 1 1 1 3543 12656 21442 12781 7830 414.3134@1.1068562 1 1 13026 10617 1 27342 1 1 1 23873 17572 10728 1 14740 8066 1 8822 10494 16742 11384 14985 1 1 1 16776 16921 27434 24349 1 1 31659 16016 32704 14214 21004 12690 6370 C32 H37 N S2 26607 48423 34955 43793 1 51213 41502 28657 38738 40483 38811 39296 41234 42789 28430 39110 42450 27295 32121 43372 49966 28587 41319 54489 54349 44089 45362 44622 51085 90397 58585 46194 54401 51353 42395 31681 37325 C21 H43 Cl O4 147854 166284 98172 168769 113364 150032 180193 128477 105724 102066 118426 151726 244499 116521 114778 135279 123965 75161 138455 153868 140084 146059 119544 353070 235935 180299 198861 106475 222699 611410 180337 117479 253116 221650 106745 121071 169001 Methyl jasmonate 107330 3540 40562 36553 41549 19108 76620 102459 12749 25562 28877 15679 35445 30738 58451 37516 29648 63748 9308 1 14119 65146 24409 2746 27335 64432 55938 16721 1 21224 13551 14266 1 34008 19911 59259 69628 (3R)-3-isopropenyl-6-oxoheptanoic acid 68770 8377 79743 39321 20105 1 140694 140057 1 1 40025 11169 63793 29846 70323 43266 40592 24543 28400 1 1 60746 1 1 38446 1 72908 2709 13915 19735 1 1 1 44228 14616 104051 119944 DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0) 77190 176352 144349 189159 165076 164451 186860 135635 117691 114142 143034 181203 304802 140744 118403 155041 144010 88003 138419 169268 236711 158658 131269 422890 286714 193480 210823 173816 342856 906386 233249 204484 328891 269155 173154 144018 211780 306.1829@1.1159158 1 1 1 1 47555 3095 51868 64003 1 1 15285 4637 1 8205 1 13976 1 28445 1 5417 1 61604 9798 1 1 1 1 1 19784 23913 1 1 1 1 1 41498 52425 20-carboxy-LTB4 1 1 1 8936 1 4829 1 1 1 8218 12845 1 1 11818 21888 12410 10402 1 1 1 1 1 11281 1 1 1 1 9173 1 1 1 1 1 13828 1 1 1 2S-hydroxy-octadecanoic acid 83981 48890 35254 17553 68814 33874 32037 35871 51514 86624 45750 30119 61572 19806 18268 19021 29064 20364 43085 29343 119998 38734 24736 54510 31277 44815 33512 48620 89688 27696 66399 59810 26660 21152 35251 22654 22111 C22 H44 O6 128945 128494 148033 165838 139456 164056 148535 121909 146066 134158 154057 137151 151634 150328 125310 150717 161746 117362 129762 144619 189100 118869 160054 193523 186294 176128 193354 159352 182590 358789 193445 155541 177345 150326 140239 126262 147093 C21 H36 N7 O 16997 16157 37546 2871 37037 15697 12487 8731 10645 18605 26390 12197 2887 6078 14044 8568 1 6024 7465 15057 7625 19920 7440 8143 9827 7707 4035 12834 6892 1 12115 8543 3990 8832 7915 5699 17146 Hellebrigenin 3-acetate 57564 52298 42635 47807 50951 52931 52862 44893 42855 38582 46703 47991 53792 41614 41774 40572 46274 33514 41127 42249 44684 38312 38287 51351 56802 52323 56361 47417 59723 66233 53522 46556 50539 45481 37661 34590 39354 C38 H33 N O2 S 1 9233 1 1 1 9584 1 1 3058 1 3958 4185 1 7225 1 4868 1 1 1 6292 1 1 1 8740 8484 1 1 7903 7172 21077 10416 1 9740 8935 5549 1 3722 Polhovolide 1 6771 15560 1 1 9450 1 1 1 1 15644 6188 1 1 1 1 1 1 1 6973 1 1 5517 1 1 1 1 1 1 1 8735 4391 1 3308 1 1 1 5-O-Methylembelin 673299 2934 1 54203 51094 1 161684 322129 1 1 42287 8474 54347 26682 210949 48092 25561 121762 125973 15943 1 116011 25756 8482 120200 167834 223736 1 48280 103752 7638 6631 1 14995 1 123346 198181 C33 H39 N S2 8034 17087 11932 16532 14302 19544 13345 11976 14725 8008 7928 12837 15463 12144 11470 12571 12615 10706 13229 14876 16242 11230 6728 21170 23303 17764 18884 13914 17356 30760 18837 16804 17307 17262 15675 11141 13250 781.5278@1.108895 1 3069 1 3192 6703 1 10669 6152 2722 1 2353 6890 14791 1 1 1 2823 1 5605 1 8686 7404 1 12610 13374 10113 11716 1 14000 44939 4102 1 9508 6855 1 1 1 Vernolic acid 2662665 67171 523139 503612 1579934 70550 990988 940583 62596 149674 508841 152495 852412 369443 1009305 498184 396413 544030 838481 227582 252039 1319103 319557 160997 790643 1242544 1013315 86893 524024 381459 165789 128941 79926 228624 155648 639764 794132 537.1506@1.109 1 1 1 1 1 1 1 1 1 1 1994 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C16 H28 O3 265456 35488 49516 53584 52259 36576 91105 168618 28638 42479 48127 33841 52269 47517 14393 33623 44340 1 165581 49765 61830 85772 56163 30844 111969 99007 70440 34569 35193 71972 52015 40839 32683 48404 56431 1 1 364.2167@1.1087487 1 1 1 12280 66690 1 1 1 1 4247 15516 1 49863 12273 1 14960 12758 1 1 30532 5058 77747 11242 7319 51368 1 1 3565 54048 14490 20523 4099 1 9522 1 1 1 719.5707@1.1143779 1 1 1 1 1651 1 1 1 1 1 1906 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1659 1 1 1 1 1 1 1 1 753.6461@1.108936 1 1 1 1 1 1 1 1 1 3401 1479 2688 1 1 1 3441 1 4954 1 1 1 1 1 1 1 6649 1 1804 1 1 1 1 1 1 3819 1 4573 C22 H46 Cl2 N17 1 1 1 1 1 22443 1 1 13990 21317 11543 1 1 1 1 1 9002 1 1 14367 1 1 7980 1 1 1 1 17743 1 1 14474 1 1 11138 1 1 1 C8 H8 N6 S3 1 6401 4586 1 1 7752 1 1 9029 6702 5683 1 1 4059 1 1 1 1 1 6816 1 1 1 1 2116 1 1 5889 4518 1 4421 1 1 3246 1841 1 1 644.4989@1.1136785 15212 1 1 4057 1 1 7882 11677 1 1 1437 1 1 1 22646 1 1 3738 6290 1 1 2741 1 1 1 16339 12323 1 1 1 1 1 1 1 1 1 13024 278.2245@1.112153 40692 1 1 10399 49634 1 1 9974 1 1 15161 1 1 1 22285 15788 13368 1 16763 5658 1 31319 1 1 13536 28686 22476 1 1 1 1 1 1 1 1 13371 16033 608.4639@1.1096447 1 1 1 1 1 1 8322 7219 1 11213 6746 1 1 1 4710 7465 1 1 10851 1 8529 14169 1 14270 10999 8829 26290 1 1 1 3491 1 1 1 4616 1 4207 16(S)-HETE 1 1 14408 11987 17150 9857 1 1 1 1 12286 1 12278 11574 17759 8013 9719 1 2246 1 20227 13340 1 16671 13617 42398 234322 2557 13944 8579 1 1 8370 6969 6477 14982 73155 418.3344@1.1124389 1 1 1 4956 1 1 1 1 1 1 3796 1 7674 1 1 1 1 1 5194 12608 1 1 1 1 1 6482 1 1 1 9107 1 1 1 1 1 1 1 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0) 1 11623 9408 1 23873 13509 12093 1 1 14742 18863 11345 1 1 1 8364 4675 1 5543 14000 2200 15095 7330 13307 1682 1 1 12262 16001 1 13903 8519 7674 10620 6246 1 5567 282.2188@1.1069957 29587 1 1 8612 20397 1 20472 1 1 1 5048 1 7043 1 1 1 15083 13791 21636 18906 1 1 1 1 36001 16790 38104 1925 30625 9197 1 15078 1 17037 1 1 14736 515.2462@1.112 1 1 1 1 1 1 1 1 1 1 3730 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 434.2022@1.1112324 1 2740 6639 1 25533 4684 1 1 9218 22656 9730 1 1 1 1 1 1 1 1 3871 1 12824 1 1 1 1 1 11421 1 1 4184 2806 1 1 1 1 1 225.1745@1.1098696 3123 1 1 1 1 1 1 1 1 1 1856 1 2648 1 1 1 1 1 1 1 1 1 1 3036 2267 1 1 2474 2117 1 1 1 1 1 1 1 1 Dihydrojasmonic Acid, Methyl Ester 44321 2284 1 1 20796 1 49971 3571 1677 1 11283 24559 2394 13072 28635 1 1 1 16533 1 9392 25845 15983 3413 1 1 1 1 26805 1 4123 16890 17337 20710 1 5974 30634 390.2544@1.1141752 1 12619 14823 1 25658 1 1 1 1 13329 17601 1 1 1 1 9721 1 1 1 1 1 13720 1 1 11625 1 1 1 1 1 1 1 1 1 1 1 1 410.1903@1.1035435 1 1 1 1 1 1 1 1 1 1 4779 1 1 1 3944 1 1 1 1 1 1 1 2332 1 1 1 13196 1 1 1 1 1 1 1 1 1 6449 Callicarpone 50494 1 1 7869 34759 10885 50180 36932 1 1 14925 24398 33529 10383 23282 13416 1 15146 8269 1 7452 31190 10722 7773 1 48293 32622 3088 34308 2915 9138 9197 1496 15378 9955 29294 28473 Ricinoleic acid 638553 68958 179408 144464 277866 63003 251960 232128 80760 109356 135943 94231 361921 103126 238498 106670 106575 123275 253188 92569 290467 275285 108360 184277 293235 346740 279709 110003 243861 130807 126099 157071 91773 79036 100427 147651 142274 D-Glucose 6-sulfate 6428 1 8189 1 1 5924 6466 5672 1 6282 9736 4719 5603 1 1 6117 5848 1 3730 1 6638 1 1 1 3433 13759 7537 6996 4143 1 1 4190 5531 3093 4655 1 1 152.0473@1.0953407 1 11081 5391 1 13174 12572 24149 49097 7928 1 14376 13150 14636 11149 24310 1 14702 1 1 1 8916 17846 1 8630 12618 6039 18664 1 1 1 1 9275 6290 5118 8837 16239 1 C32 H59 Cl N2 O2 19967 28391 14359 1 21391 25761 20030 17302 24099 30369 14767 12773 20164 20616 14522 18867 19919 1 15399 32917 34846 14018 20576 31915 27362 15302 18323 27551 44771 4577 33351 18392 29802 36583 25080 18019 17324 C9 H10 O7 S - 1.113475 29361 69816 69754 43669 36341 89914 44977 27161 110157 94201 89884 29856 34299 49477 26513 30835 81061 15182 23539 96030 43103 36099 15849 34659 26965 60249 56308 90723 57434 8725 60783 23544 16761 53108 18043 1 30653 (6S)-dehydrovomifoliol 25856 1 1 18332 1 5155 61096 62187 1 2678 18421 10676 38485 1 51024 34108 23410 51072 15813 8051 1 53155 17188 1 1 53317 30597 1 11007 1 4619 1 1 16890 1 39413 57458 Ile Arg Ile 13310 21867 25387 1 36691 26876 14452 1 15139 36852 37101 22512 5572 7693 14745 18050 1 1 1 22029 9988 23115 16758 11720 1 1 1 17908 12497 1 20056 10889 9867 12910 10230 9474 14364 14-keto pentadecanoic acid 15878 8318 1 1 6582 9666 17404 20782 6801 1 8399 5128 12628 2812 8306 1 8706 6256 6466 2293 7263 1 1 1 17843 5184 13907 2580 25596 5979 3641 1 11327 9298 14473 1 1 508.2925@1.1037753 1 1 1 1 1 10251 1 1 1 1 2614 1 1 4451 1 1 1 1 1 3802 1 1 1 1 9662 1 1 6227 1 11295 10047 1 1 8302 5127 1 1 408.1488@1.1054951 23110 1 47237 1 54656 1 1 37356 1 1 10795 1 13448 1 26316 1 1 45454 1 1 1 39452 1 1 1 51698 1 1 1 1 1 1 1 1 1 1 1 C16 H34 S3 157001 100215 263944 105601 224654 1 222191 76235 3107 4865 229001 321458 240582 1 252854 163859 1 41076 112010 45727 168138 13505 58564 239611 65271 394838 133758 98511 171923 68499 120827 98918 188098 242589 129851 58110 133108 352.2244@1.1142148 62505 1 23780 10261 19640 1 1 37744 1 4941 18356 1 1 1 7319 7446 1 1 1 1 1 1 1 1 17087 20975 23343 1 1 22605 1 1 1 1 1 1 24522 212.1406@1.1101615 17714 1974 1 1 1 1 12480 15432 2475 1 7560 1 10451 1 1 1 1 1 1 1 1 1 1 1 2556 1 1 1 2997 2932 1 1 1 1 1 1 1 695.574@1.1162297 1 6718 1 1 5604 1 1 1 1 1 5971 5367 7373 1 1 1 1 1 4934 1 1 1 1 10661 8916 6904 1 7198 10127 23503 9001 1 10103 8523 1 1 1 DG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 17808 42955 31637 41247 33378 41969 40764 32778 34758 31639 34556 35875 49850 37768 28036 40386 40204 25163 31386 40884 43514 34193 33856 73612 65914 43668 47693 51767 63431 166596 61132 47453 70150 57097 43369 30194 38842 456.0917@1.1173329 1 1 1 1 1 1 1 1 1 1 2790 1534 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 652.9953@1.1184255 1 1 1 1 1 1 1 1 25234 25642 23412 3791 1 33154 1 1 1 24888 1 1 18529 1 24707 1 1 1 1 26538 1 1 27045 24039 1 1 16123 15795 1 350.2092@1.1190675 46164 1 1 27056 32557 1 59415 67240 1 1 19591 14685 1 1 17725 1 16507 45728 1 11948 1 73567 9807 4370 17330 1 1 8478 1 40521 24055 1 1 1 44623 81314 29364 374.2088@1.1174483 1 1 66340 1 1 1 1 15455 1 1 11420 10523 1 1 1 1 1 1 1 1 1 62369 9914 1 8938 1 1 1 1 1 23071 1 1 31765 13920 10137 1 531.1205@1.117 1 1 1 1 1 1 1 1 1 1 2683 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 534.3906@1.122723 1 1 2096 1 2711 1 5452 5780 1 1 3748 1 1 1 1 1 3332 1 1 6622 1 1 1 1 1 1 1 5439 8141 1 1 1 9023 1 6813 1 1 340.2609@1.1089399 321382 1 12498 1 10019 23837 134736 29400 11110 10238 11690 16220 36211 1 42114 21058 27309 38892 1 1 19296 13780 1 45241 1 1 1 11516 10872 6727 20879 11991 9729 23891 1 17282 44808 Xanthoxic acid 164036 27339 1 1 1 29794 1 110514 23750 21824 37226 16937 24081 24337 1 24813 1 42964 29819 34469 19489 1 17206 34152 23297 34005 1 1 41491 1 22153 1 19157 1 136578 79758 1 694.5507@1.1163192 1 1 1 1 1 1 1 1 1 1 1517 1 1 1 1 1 1 1 1 1 1 1 1 1408 1 1 1 1392 1 1 1331 1 1 1 1 1 1 Oxidized Watasenia luciferin 1 1 22981 1 4077 23453 1 1 54544 1 60933 34115 3020 85154 16761 63395 1 1 29300 48827 58949 1 68399 1 1 47732 6493 68898 1 1 71901 66370 18927 1 58559 54467 36976 366.241@1.1161741 1 1 1 1 8458 1 1 9487 1 1 13682 1 1 1 17514 1 11447 1 19707 1 1 5802 1 1 19592 7864 8351 1 1 11838 1 1 1 1 1 1 4913 C11 H20 O4 41424 11392 17753 3759 13741 13091 18272 31397 14746 13354 4267 14282 4269 25958 73989 9036 35314 7093 48909 12040 18648 144936 1 1 7631 17765 9779 15423 25181 10072 37003 12033 1 22540 1 6226 22919 C16 H37 Cl N8 26569 11430 18492 16300 25637 19776 27022 23071 17044 14523 22603 18208 19679 17142 21609 18623 20767 12520 18545 20034 30387 19592 19316 26383 20008 25155 21510 20970 29132 20153 21923 17816 21598 19531 22786 17418 27438 180.1149@1.116458 20075 1 1 1 89305 1 20566 1 1 1 34941 1 1 1 1 1 1 11559 6936 1 1 1 1 1 6966 52023 1 1 6621 1 1 1 6315 53625 1 10109 1 C26 H32 Cl3 N O2 S 1 1 52037 52888 60246 63423 1 47515 79374 100578 113003 90925 66465 130117 77887 109349 143755 23561 95657 108737 100147 77249 102091 1 1 120310 107750 105371 1 1 126288 116470 83623 65928 113623 113871 95401 Brucine 16402 1 1 1 19263 1 19613 20865 1 1 9342 1 1 1 15713 8517 1 10978 1 1 1 1 6850 1 7693 1 41972 1 1 14772 1 1 1 1 1 10067 1 methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate 27687 12707 15086 1 11720 1 18847 1 24752 12865 14170 15659 1 7115 13518 1 11323 7301 10940 12246 26266 1 1 20008 1 1 19524 19837 27522 1 21705 10987 28077 5086 18025 16270 1 C22 H38 O2 S3 1 9925 18806 12761 1 11220 1 8434 11424 7499 11413 11144 14240 11242 12711 9129 12984 10180 12840 9548 10863 1 10853 11724 12933 15301 17993 8753 1 11915 13609 9704 10913 14599 9935 5836 1 256.1307@1.1179403 28283 1 1 10992 1 1 32995 29935 1 1 2891 1 1 11242 41406 8503 3428 16230 1 1 1 9355 1 1 1 25122 23583 1 1 4491 1 1 1 3782 1 1 16905 C22 H40 O4 24594 7265 1 25785 10576 20575 15709 16013 6648 4947 4863 8745 31067 10762 12988 15497 23026 19227 21479 7543 5008 13892 21298 48281 26502 10916 1 6260 9657 9408 12820 1 3887 24988 8583 19656 17398 C28 H31 Cl2 N O2 44399 35896 53537 62372 63029 46212 87505 82638 43663 49602 75102 23975 111450 21860 101666 81582 80157 73683 109546 69112 69452 31450 56843 95507 111712 118014 143050 78267 130373 122589 73472 76923 81391 23031 78217 79542 107869 690.3988@1.1196907 29488 1 1 1 1 1 1 1 1 1 3419 1 1 1 1 1 1 1 1 1 1 2477 1 1 1 1 2673 1 1 1 1386 1 1 1 1 1 1 693.6246@1.1223817 1 5378 6141 6827 2051 3723 1 1 1 1 4080 1 1 1 1 1 1 1 1 1 1 1 1 3659 2654 1 1 3836 1 20808 4107 3362 1884 3755 1 1 1 252.172@1.1267663 1 1 15627 1 1 1 30744 32162 1 1 14838 21302 17564 14267 26743 1 14370 20726 15874 1 15494 29375 18393 8828 9967 28725 26572 1 1 1 2632 11290 8577 7645 12773 16296 1 426.0851@1.1240729 1 1 1 1 1 1 1 1 3936 1 9136 1 1 1 2977 1 4426 1 1 1 1 1 1 1 1 12646 10884 1 2526 1 1 1 1 1 1 1 1 Hymenoflorin 1 17157 16296 1 12258 18574 1 1 17034 19647 15703 23235 30953 34423 28551 16861 1 24404 14117 17399 45999 1 22351 26201 4471 8441 1 16737 27546 18014 21100 12347 26088 25099 3888 9326 22267 610.4803@1.1088095 21214 1 1 1 1 3369 1 23669 1 1 6291 1 6185 3418 5867 1 4243 1 1 1 2243 1 1 1 1 1 1 1 1 1 1 1 5663 1 7192 11416 1 C46 H77 Cl2 N2 1 4815 6198 5588 1 1 1 1 1 1 7147 1 1 1 1 1 4790 1 1 5230 1 1 1 1 2821 1 1 1 1 1 8442 1 3599 1 3497 1 1 559.0662@1.122 1 1 1 1 1 1 1 1 1 1 1760 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Benzoic acid 228814 883371 498424 405044 325076 895388 316045 207997 1052040 1478110 683142 368533 339745 452606 297802 269602 430986 297332 405924 1432497 406245 309617 164967 737226 248546 567158 340351 565705 333257 56508 369760 204751 270976 292779 272182 147892 354738 170.0942@1.1292466 44036 1 1 1 1 1 30472 41233 1 1 4897 1 5061 4246 31373 1 6946 15222 12054 1 1 1 1 1 20340 34973 1 1 1 12942 2818 1 1 1 1 1 20231 192.1147@1.1312207 1 1 1 7076 1 1 1 21615 1 1 2084 1 1 1 1 1 1 1 1 1 1 1 2951 1 1 1 1 1 1 1 1 1 1 4071 1 2831 1 13,14-dihydro-15-keto Prostaglandin J2 82967 6442 1 19946 1 16584 57673 31151 15572 16643 18306 33879 46198 23453 1 1 27703 16138 1 26260 25856 83052 1 9370 9926 87351 60301 2082 47236 1 15812 7070 18701 1 27421 26604 1 458.1516@1.1324393 1 1 1 13916 4887 1 1 1 1 1 29007 22046 1 31418 11973 26820 1 7219 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2880 16017 1 5674 alhpa-tocopheronolactone 1 5196 8700 1 4648 4122 1 1 5529 1 1854 7122 6216 1 1 1 1 1 7101 4649 5490 1 1 937157 1 1 1 5818 1 5491 5850 12611 7133 6051 5642 1 1 450.1802@1.1236876 1 23649 22858 16012 21598 24769 1 1 1 1 17146 1 1 1 13048 14476 20398 1 13070 1 1 1 12400 1 1 1 1 1 28900 23839 1 20870 2144 1 1 1 1 456.1457@1.1300471 6081 1 31499 1 23434 1 12672 1 1 2745 7234 1 4572 1 1 1 7278 1 4594 1 1 1 1 1 1 1 1 1 3840 1 1 1 1 2824 1 1 1 C28 H18 N5 O3 1 1 1 1 33769 1 1 1 1 1 12897 6285 16725 5254 1 11899 1 1 1 1 1 27626 6770 1 1 1 1 1 3837 1 5743 1 1 5013 1 1 16020 499.0913@1.1251818 1 1 1 1 1 1 1 1 1 1 35208 1 1 36984 1 34570 1 1 1 1 30128 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Aspidin 1 42862 65435 38588 40186 51736 36337 28993 46101 55610 36273 37869 44604 47982 30501 37538 46955 37600 29607 33908 44718 45818 40641 54049 32461 50651 1 43407 48126 53135 74181 43917 23782 31053 31000 31933 21692 579.0179@1.126883 1 1 1 1 1 1 1 1 2123 1 17665 1 1 1 1 1 1 1 1 2107 2700 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C22 H39 Cl3 N2 O 1 9168 1 1 1 13534 5140 1 14775 12283 15029 10916 1 1 3750 15524 1 1 1 1 16762 1 14906 1 1 1 1 16926 1 1 30036 1 4819 1 11908 9466 1 C34 H46 N4 O8 S 14580 26103 10892 11337 12685 28485 19112 3787 25308 22360 16919 22883 14624 12204 13067 14771 8653 7790 11123 13644 31191 1 17459 40826 12264 13019 17394 18301 25577 54389 25528 16938 5448 4650 1 1 1 Clobetasol propionate 41354 1 28244 11076 45855 1 38972 21310 1 1 69760 1 1 5316 50652 32777 19940 51006 29826 7431 1 30983 26668 1 1 24428 11272 1 1 1 3839 1 1 6489 1 34322 53934 C20 H41 Cl N3 S2 62998 1 23145 11086 42380 1 65675 36977 1 1 35350 1 6393 6482 50263 23997 9319 25076 29174 15381 1 36712 13094 1 1 23539 18817 1 20022 1 6661 1 1 13738 1 26311 58998 C39 H74 N2 O4 S2 1 6444 1 4658 1 1 6377 1 1 10360 4779 10721 4450 1 4988 4810 1 1 5728 10107 4970 3247 6023 2906 4401 1 1 6457 6849 3903 1 10128 7564 6238 1 1 9355 C21 H29 Cl2 N4 O S 13409 1 16671 11181 22031 1 23942 33988 8930 1 18997 21318 38174 17885 26579 20558 20746 18633 26666 18057 16512 32175 16499 26115 25185 34871 16982 19907 37514 28005 23796 17620 1 30908 18695 33581 33744 Barbiturate 1 9022 1 1 1676 1 1 1 1 1 6105 1 3917 1 1 1 1 1 1 4576 1 1 1 8453 1 1 48053 3396 1 1 4794 1 7167 1 1 1 1 434.2867@1.132055 35107 1 6474 2754 12584 2487 17595 17158 1 1 11342 1 1 1 18184 1 1 9555 10702 1 1 9645 4565 1 10619 8214 8245 1 1 1 1 1 1 1 1 7023 20501 Formimidoyl-fortimicin A 159480 1 27614 15814 68607 4714 111594 64563 1 1 70328 1 4482 1 106576 44086 1 67839 54258 23491 1 1 26850 1 15661 36512 20705 1 23377 1 8919 1 1 11739 4962 55049 113072 163.0634@1.1261188 1 7142 1 1 1 1 1 1 1 1 2872 4017 3234 1 1 1 1 1 1 13184 3056 1 1 1 1 9602 5781 8037 2278 1 1 1 2001 3884 1 1 1 C27 H42 Cl O S 7272 1 1 1 6244 1 10281 3844 1 1 6335 1 1 1 10011 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2565 5558 Phenylacetic acid 1 14245 9926 1 1 12858 1 1 8969 1 13458 8338 10690 1 1 1 1 1 1 1 7256 1 1 8218 1 29583 1 1 1 9991 7531 1 1 6948 1 1 12250 240.1723@1.1255252 40817 1 1 1 1 1 20108 1 1 1 13508 15612 1 1 1 1 15498 1 16533 1 1 1 1 1 3607 1 1 31610 40840 15791 29125 1 1 15870 1 20546 1 C20 H38 O4 19849 8576 4943 1 9548 7431 9028 13163 1 1 6117 10664 12869 1 8816 1 1 1 5613 2480 9406 1 1 14056 20669 11424 10027 8637 15682 42174 5835 9688 7440 6903 5081 1 10913 620.4642@1.1279339 1 1 1 1 1 5952 1 1 1 10819 5454 1 3595 1 1 1 1 1 1 5155 9815 1 1 10696 1 7022 1 4609 6382 1 9406 7088 4312 1 1 1 1 C39 H70 N3 O6 20590 42611 13525 36505 17489 36751 35213 14537 43003 71441 37223 107718 42206 47055 49107 43884 18989 24426 36650 74795 55137 48917 54173 38432 22373 43724 25012 47186 53176 23089 48032 98910 70885 48387 20589 34419 77473 C10 H9 N O7 S 1 163514 44101 47226 16016 43566 1 1 32158 97706 66087 71921 38485 16492 35278 19640 234546 1 10544 236433 48324 15766 8447 27111 25106 84359 20033 171839 42439 14783 60541 17709 26892 55110 1 1 63688 266.8596@1.1282123 1 1 7664 1 1 1 1 1 1 1 6312 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6450 1 1 1 8116 1 1 1 1 1 583.5156@1.1271707 1 1 1 1 1 1 1 3017 1 1 1870 1 1 1 1 1 1 1 1 1 1 1 1 1 2574 1 1 1 1815 3748 2309 1 1910 1 1 1 1 406.1354@1.1211708 8184 1 1 1 1 1 1 6418 1 1 3104 1 1 1 6285 1 1 5081 7124 1 1 1 1 1 23765 7981 21012 1 1 1 1 1 1 1 1 4823 5044 13(S)-HpODE 1126758 58117 396262 194869 614380 64670 1 1 39434 89030 245063 94388 400891 173828 1 186574 262214 1 411684 128735 126066 1 1 125925 381193 480590 450130 1 252058 1 137130 91002 46301 122462 98894 1 313442 508.3726@1.119929 6830 1 1 1776 1 1 1 1 1 1 3147 3391 2613 1 6579 3785 1 1 1 1 13792 1 1 1 1 1 11643 1 16488 1 1 3609 1 1 1 1 1 402.0856@1.138389 1 1 1 1 1 1 1 1 1 1 5019 3314 1 1 1 1 1 1 1 5180 1 1 1 1 1 10394 5737 1 1 1 3389 1 2426 1 2863 1 1 488.1328@1.1829648 1 1 30824 1 1 1 1 2625 1 1 1888 1 1 1 1 2008 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 DG(15:0/22:4(7Z,10Z,13Z,16Z)/0:0) 29328 58787 18104 46434 23335 47341 50500 23187 62123 102000 47299 134871 60784 66123 62455 64648 28470 34775 41706 94049 67768 59445 76680 50068 30441 60519 34532 63190 69241 28008 63197 126442 93357 69574 32962 47527 106489 Palmitoyl glucuronide 18495 12762 14580 13112 16789 13610 16804 13630 13171 1 18046 12226 15621 14281 17568 14176 17451 12124 14150 12823 1 14832 13679 1 21756 21048 21249 15525 1 25944 19414 13237 20266 16525 22885 1 17332 506.1361@1.1495771 1 1 1 1 1 1 1 1 1 1 5901 1 1 1 1 1 1 6253 1 1 1 7243 11941 1 1 1 1 1 6497 1 1439 1 1 1 1 1 1 Xanthoxin 90047 38602 60230 67262 81839 56906 89283 93415 48982 72146 64554 55670 71400 81341 81415 68473 90649 76760 57107 60696 60832 65188 57172 47997 79941 108334 97239 47182 59981 75175 62131 59732 53461 59349 54709 91456 73616 147.0323@1.1327444 1 1 1 1 1 1 1 1 1 1 5782 1 2539 1 1 1 1 1 14728 1 1 1 1 1 8605 1 1 1 1 1 1 1 1811 1 1 1 1 464.1754@1.134 1 1 1 1 1 1 1 1 1 1 2231 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9Z,11E,13-Tetradecatrienal 1 2491 1 1 1 1 1 3251 1 3899 1917 1 4372 3570 1 1 3847 4032 1 3030 1 1 1 1 1 5587 5058 2651 2851 1 3188 1 1 1 3940 5249 3761 7,4''-Dihydroxyflavone 1 55375 1 1 10474 12087 1 1 16966 90590 29556 47192 62755 1 1 1 12138 11856 11549 52932 11015 1 1 4646 1 1 20156 7397 36691 21944 17531 1 16893 1 1 1 1 224.0355@1.1369822 15640 1 18076 9332 17823 21105 17131 1 19395 16693 21053 22264 30159 17207 31512 1 21765 25387 1 1 1 27240 19935 23196 25652 27072 20265 1 49359 23049 1 1 28458 1 32449 26427 1 500.1803@1.1376593 1 1 1 1 1 1 1 1 1 1 3625 1 1 1 2946 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 344.2345@1.1393147 1 1 1 1 1 1 1 1 1 1 19828 1 34160 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 330.2405@1.1565919 1 1 1 1 1 1 1 1 1 1 1961 1 1 1 1 1 1 1 1 1 1 1 1 1 19162 1 1 1 1 1 6809 1 1 1 1 1 1 C13 H17 N O6 1 18584 25648 16628 22197 36461 35232 1 19523 25357 37229 37654 28965 25173 1 36609 29016 37347 20420 42465 30412 1 15128 47827 34684 1 1 33220 39287 35311 47324 39404 26717 31831 45427 26595 38245 C18 H7 Cl N3 13636 10081 9549 7280 17626 12780 14875 1 6236 5425 13337 18003 20694 9472 15437 10037 9737 13606 7649 8782 17838 15417 8608 9178 7393 13996 9760 6014 25290 9691 11651 16819 12696 15050 21247 13876 13547 294.1118@1.157915 2731 1 1 1 1 1 1 1 1 1 1963 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Indole-3-carboxaldehyde 245002 2667604 1672883 614603 1054091 2594859 1114744 648290 3091545 3470068 2805448 1222555 1281887 2049343 788354 1453612 1810273 1363233 1387740 3020372 1186838 930565 1246181 1348313 1017272 958082 764781 2959202 893349 102261 2204240 1350913 1033051 1048820 1523320 877891 996631 C42 H71 Cl N2 O 2716 22839 11022 21078 13533 21812 4047 1 22230 17164 14118 9200 5138 42459 25884 31844 11527 30865 10397 13388 9653 39926 51045 16242 23760 26713 9173 19474 6686 11335 28418 56712 23438 43736 7276 1 40320 404.2586@1.162812 1 2316 1 1 6410 1 1 1 1 1 2563 1 1 1 1 3800 1 1 1 9462 1 5630 2863 1 1 4018 1 2793 1 3272 1 1 2534 3413 1 1 3014 Hexadecanedioic acid 101598 1 21141 1 12110 8790 27262 28845 8889 13024 9229 5500 36876 9460 13164 1 6942 8961 19737 20537 31844 54233 8755 1928 12486 1 1 10142 42520 1 14900 29325 9063 12513 13067 13286 12012 Botrydial 60190 52954 31439 46344 48946 55405 68283 54551 44953 40498 46131 73256 29082 59821 56285 48084 53073 48656 32988 56648 61171 224135 40008 48356 82486 61817 59366 43812 23932 57095 45707 62345 48430 53122 42330 56258 46678 271.0149@1.1458058 1 2465 1 1 1 1 1 1 1 1 3492 1702 1 1 1 1 5071 1 1 4374 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 154.0993@1.1275278 47124 1 1 1 1 3285 1 29174 1 1 2507 1 1 1 1 1 1972 1 1 1 1 1 16813 1 49928 1 25159 1 1 2429 1 1 1 1 1 1 1 epi-4''-hydroxyjasmonic acid 459930 1 1 31989 25453 1 88396 244281 1 1 18053 43175 19319 1 194254 7914 54337 1 64758 1 1 41090 14005 1 88545 1 1 3673 17328 36393 1 1 1 5574 1 53661 55648 C19 H30 N10 O 14447 4783 6023 1 13784 6325 13986 15587 1 5138 14061 4238 4927 4029 12642 1 7998 7640 1 6889 5771 1 1 3813 9378 15178 6042 8209 1 5231 4556 5495 4546 8577 4796 1 11641 298.2132@1.1489933 19413 1 4085 1 1 1 1 1 1 1 5343 4546 7378 1 1 1 1 1 10584 1 1 1 1 1 1 1 1 1 1 1 5265 1 5133 1 1 1 1 376.1081@1.1353257 1 1 1 1 1 1 1 1 1 1 2056 1476 1665 1 1 1 1 1 1 1 2944 1 1 11530 1 1 1 1 1 1 1 1 1 1 1 1 1 9S-hydroxy-12R,13S-epoxy-10E,15Z-octadecadienoic acid 1 14457 1 1 16486 1 1 1 21584 1 28703 17271 48916 1 28364 1 1 1 44080 26601 25725 1 1 23406 1 1 1 14002 42658 1 1 21116 1 17697 18046 6961 1 C37 H62 N9 O4 1 2203 1 1 1 1 1 1 4690 1 3494 3477 3632 4520 1 5649 1 1 1 1 1 1 4714 1 1 1 1 3839 3504 4296 4217 4818 4250 4647 2937 4533 1 224.1771@1.1483674 1 3162 1 1 1 1 1 1 2433 1 2271 13201 12380 1 5082 1 2635 14268 3384 1 17774 1 4874 11137 1 35234 1 2550 9965 1 1 6390 3765 1 1 1 1 374.1104@1.1517346 1 1 1 1 1 1 1 1 1 1 4000 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10400 1 1 1 1 1 Embelin 1 61315 67397 83250 82535 1 1 112878 57034 88301 99231 69852 75832 80673 83020 1 1 101197 55634 1 98054 79916 1 78003 77371 136372 102657 73358 81903 96225 93452 193783 74414 1 79076 1 93602 C38 H62 N10 O 33780 43664 22801 30778 24426 35796 61233 36706 48386 42775 37635 74743 52471 53676 44851 61890 23689 38275 29407 45444 32840 39910 68182 36348 24407 45819 19101 41368 42370 23225 45968 75609 62071 64516 38893 52300 73902 DG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 126321 231182 88302 135239 101898 159528 317161 160360 252446 205435 182626 466723 285049 275756 217515 329881 94609 171322 140059 224765 173161 186086 371604 170615 108355 223545 64904 223576 225680 106332 245356 460872 366127 379990 189824 267304 448149 237.1123@1.153179 1 1 1 15817 1 14016 20573 1 1 1 19219 18158 1 1 1 1 1 1 1 1 1 1 1 13538 25880 1 1 14484 1 1 1 49341 1 21743 1 1 16479 Rishitin 19770 16506 15933 22989 20363 17482 29472 1 1 19306 23565 24357 27563 1 20371 17441 1 1 14948 23034 23213 20095 15929 1 28831 35046 24742 18808 20937 31505 24891 44848 17475 18495 18924 22116 19993 538.4223@1.1561501 1 1 1 1 1 1 1 1 1 1 4617 2552 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2998 8480 1 2959 1 1 1 1 1 1 Alloxydim 47655 101476 1 77474 87954 120090 1 1 85148 127067 101509 73891 56054 80440 1 105431 42078 61998 49771 93528 73065 1 93832 112143 37088 1 1 74100 65050 106921 123501 222094 90656 114199 117414 73653 1 234.162@1.0738448 1 1 1 1 5140 7743 1 1 1 1 2254 5410 48841 4198 3220 1 1 4153 1 1 1 1 1 4547 1 23666 1 5479 6533 1 1 6778 8390 6566 5021 6020 4887 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 24369 39378 34242 28795 23735 36829 25074 1 40904 39209 40586 34652 34641 40700 46406 34949 35366 39147 40166 41574 29924 107090 51429 29975 36738 35564 41497 39594 30207 35370 31523 105924 41692 55637 43800 27851 33342 182.0104@1.1542106 1 1 1 1 1 1 1 1 1 1 2683 1 1 1 1 1 1 1 1 1 1 8887 1 1 1 1 1 1 1 1 1 8824 1 1 1 1 1 C16 H24 N4 62170 1 7701 12250 1 1 28020 17760 1 1 4004 26866 5253 14012 61076 6881 1 14334 6121 1 10232 43220 11132 1 6493 5170 32281 3604 24356 1 5425 4785 1 8795 1 10616 37502 376.2244@1.153613 1 1 38998 1 100267 1 25878 1 1 1 10659 7177 30780 1 1 1 1 10028 1 1 1 130994 1 1 1 1 43938 1 27375 1 1 1 1 11831 1 1 29969 388.2812@1.1579933 1 1 1 1 1 1 1 1 1776 1 2471 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 320.1974@1.156133 1 1 1 1 1 1 1 1 1 1 4904 1 9981 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2291 1973 1 1 1 1 C15 H26 N3 O3 1 5604 1 1 6562 6727 8549 1 5832 1 6976 5080 8576 5597 4329 5889 1 1 1 11427 9915 8279 1 7295 11536 1 1 1 12823 4998 8176 1 1 1 1 5316 5976 (10S)-Juvenile hormone III diol 56636 12159 23526 1 1 1 20351 21086 8711 1 8419 12318 1 1 19544 1 10598 7923 23707 22981 39912 36760 7718 23005 17972 20237 19621 9065 22663 1 9517 14092 9300 7762 9151 10409 1 292.0983@1.1577964 1 1 1 1 1 1 1 1 1 7835 5673 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18-hydroxy-9S,10R-epoxy-stearic acid 1 25588 60979 1 57863 24961 1 1 19657 51178 18566 38475 100456 18217 1 22382 31973 20546 38616 33341 60515 84527 1 58427 24220 1 1 35885 83349 18027 10877 41520 29567 1 1 1 1 Istamycin A3 24005 1 5509 4810 48797 1 15192 6415 1 1 25317 1 1 5011 17663 15389 10938 1 12923 1 1 22227 5399 1 16303 15611 7178 1 1 1 1 1 1 1 1 1 15426 Sugetriol 77213 12272 6558 6274 9945 6116 1 1 17301 12277 9972 14669 20613 15026 12725 6253 7156 5803 16243 24268 16748 16083 11200 12842 13758 17112 15981 6974 26755 1 11672 13355 6611 4760 4329 1 19465 392.1061@1.1574049 1 1 1 1 1 3068 1 1 1 1 2398 1 1 1 1 1 1 1 1 1 1 1 2294 1 1 1 1 4656 1 1 1 1 1 1 1 1 1 362.2445@1.1388685 1 1 12173 1 10791 1 15525 1 1 8995 3343 9898 13520 2904 1 1 1 1 1 1 5741 11061 3281 20053 1 9935 1 8358 13997 1 6388 1 3443 5034 54985 8322 5029 3?,5?-Dihydroxycholan-24-oic Acid 15108 3495 4024 6676 4000 1 5356 4845 3284 1 2136 3394 1 1 3712 1 1 1 1 1 2592 1 1 3399 2117 23241 8340 1 3933 6921 3541 3287 2121 1 1 30874 7954 264.1714@1.1262895 28181 1 1 1 1 1 24560 27447 1 1 3542 1 2777 11250 1 1 1 12959 1 1 1 21929 1 1 1 9808 1 1709 1 5274 1 8399 4993 1 1 1 1 C15 H24 O4 56506 17470 28965 16600 17060 19244 26841 19927 19391 1 15254 102281 74247 24274 41123 18668 12831 1 20154 22396 137403 64214 32597 67528 18490 35160 30097 14562 71395 19365 18691 43219 27078 9880 8797 12171 28009 Tetradecanedioic acid 44793 10724 1 8500 12303 11507 20396 18264 11345 1 12749 14877 19531 11766 14806 10892 6139 29748 19529 7497 29028 1 7728 29541 4426 16270 14813 12552 30651 6847 20140 18182 12999 13356 12928 13635 13060 9-oxo-nonanoic acid 85216 11165 30650 1 26796 13871 82593 46984 9693 7512 18877 19094 23139 17954 131866 1 1 23309 94719 4593 14993 21662 19946 9501 111418 85971 119029 8972 14297 26618 32602 13131 9586 14447 7837 18587 71211 435.3116@1.1590219 1 1 1 1 2350 1 1 1 1 1 2820 1 2498 1 1 1 1 1 1 1 4274 1 1 1 1 8615 1 2329 1 3853 3622 1 1 1 3686 1 1 C21 H46 N3 O S2 12474 12930 14815 14347 13102 13438 12666 12105 13728 11774 13813 11520 14541 12196 12060 13501 17260 11375 11767 10428 12653 9896 11106 13997 19731 19600 20622 13369 14437 26971 19550 12992 14827 14270 12345 12262 12961 DL-9-hydroxy stearic acid 1 6236 10416 1 12048 1 1 15578 10925 1 10477 13959 25752 8950 1 7744 1 12623 14826 9142 22530 15035 6482 20155 11841 23297 15092 15620 20981 7115 14153 1 12391 1 1 1 12562 648.1242@1.1622841 1 1 1 1 1 1 1 1 1 1 1502 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2274 1 1 1 1 1 1 C14 H20 O4 59234 11463 1 1 11359 11735 1 13782 13165 10752 12259 7444 1 8035 29732 10786 8627 20699 19182 14731 16310 10252 1 1 13075 1 1 1 13405 1 11711 9130 16227 1 1 18759 1 C13 H22 O2 45424 24640 23685 27441 22317 26697 44499 31060 24422 29717 25359 29202 36145 35315 1 25535 29363 1 21315 27427 34737 39738 24143 26698 27831 29390 37878 20070 26118 26444 24851 31860 22024 23377 18352 32318 30952 266.1154@1.1476097 1 4077 1 1 1 1 7144 1 1 4760 5649 4036 5124 1 1 1 1 1 1 1 11331 1 2413 1 1 28894 10792 2098 1 1 6593 1 4618 1 1 1 17463 C21 H48 N6 S2 1 8190 8952 4243 1 5199 1 1 5385 6331 3941 1 3726 1 1 5006 5832 1 6381 6787 8732 1 4461 5861 5878 8817 12093 6103 5422 14298 8020 1 6091 6870 5113 6500 6404 Carnosol 1 7840 13072 1 12684 13185 1 10158 15030 12690 13756 3190 9142 7352 4843 1 6551 12540 13005 14272 31911 1 1 36399 1 1 13136 12962 23406 1 17648 1 10448 7428 1 4976 9216 Compactin diol lactone 1 4463 1 1 12926 1 1 53303 1 7196 14795 4427 15380 6024 47886 1 1 2040 1 11348 7535 1 1 1 8356 1 1 1 1 1 5243 1 1 1 4450 1 49030 Teniposide 27622 15490 14753 17278 29159 14549 14675 12314 17932 16059 17210 14356 15969 19358 22787 17810 17899 18182 12427 8922 23610 15592 20990 16856 13190 37266 37145 15088 15259 24162 18930 14348 10755 10039 8320 6577 1 C28 H28 Cl2 O16 1 15687 14260 1 24020 22173 1 1 25949 24657 23121 14451 4246 25762 1 6836 22939 1 4908 1 29725 7108 26043 4589 3347 25229 25834 17443 1 1 27446 19152 8743 1 8076 1 1 262.1204@1.1524973 34040 1 1 1 1 1 1 24146 1 1 5404 1 1 1 1 1 1 1 5406 1 1 1 1 1 1 33186 1 1 7918 2335 1 1 1 1 1 18482 1 3,4,2'',4'',6'',beta-Hexahydroxychalcone 2''-glucoside 1 4905 12109 1 1 1 1 1 16730 21673 14291 3925 1 1 1 1 23178 29862 1 1 18487 1 13259 3733 6713 1 7996 1 1 1 22063 1 1990 1 1 1 1 Aspulvinone H 32993 28686 30471 32834 29706 28628 31828 31397 35177 40076 31428 27419 31107 35805 25900 28533 32227 25529 24565 23961 34764 25792 25793 30960 26293 37967 32641 29566 31695 41979 46527 27127 13031 16403 14325 14401 14821 334.1779@1.1526685 1 1 1 1 3817 1 1 1 1 1 5053 1428 1 7953 1 1 9021 4814 1 3035 1 1 1 1 1 1 7507 1 10172 1 1 1 1 1 1 1 1 161.0474@1.167375 5194 1 8405 1 1 3601 1 1 3035 3440 7494 1 4969 6204 1 1 7915 1 10777 1 1 5815 1 1 1 1 10891 1 1 1 1 1 1 1 1 1 5761 C34 H17 N12 O5 7526 6594 1 6209 10804 7257 1 1 7651 7283 6115 4698 6519 8049 7626 6277 6304 1 4132 3254 8778 4551 7370 10812 6786 13315 15879 6770 7898 12204 6922 5116 4484 3065 3336 1 1 C12 H22 N3 O3 59871 12561 1 17816 11538 16278 23037 17060 12258 1 10569 19642 36985 1 20260 8813 11065 12718 20828 19960 32942 26075 10930 26124 7867 18096 44383 12001 20269 10238 14635 26639 11260 10274 1 10720 13017 240.0995@1.1770287 1 1 15640 14308 1 2325 14062 1 1 1 8702 2701 7540 1 51537 1 16787 1 1 1 1 34234 1 1 1 1 1 1 1 11885 4623 1 1 1 1 1 44731 9,10-dihydroxy stearic acid 28591 12212 16052 16848 13501 13212 18448 27022 19644 24359 23920 13626 26343 10460 24269 8433 22412 13551 19114 18518 19962 23148 14284 15868 22880 36305 23240 19284 27404 14173 18296 14200 12780 19696 10519 11117 15764 Ferimzone 40273 31965 36246 27434 26531 3034 41494 49942 1 49248 28452 69105 45639 39383 47991 26090 30783 25850 25590 40479 85704 51116 35566 1824 41931 40398 37083 26899 50386 39210 27573 58611 28072 23545 23038 26786 48948 352.2246@1.17733 32403 1 29500 1 32226 3545 1 81891 1 6861 18854 1 20938 18914 56133 13887 1 18720 16617 1 1 62449 1 1 1 36364 38169 1 15824 1557 1 1 1 1 1 30159 1 692.519@1.172108 1 1 1 1 1 1 1 1 1 1 2904 1 1 1 20812 5695 1 1 10848 1846 1 5820 1 1 13449 18684 12042 1 1 2263 1 1 1 1 1 1 16273 278.151@1.1739726 1 1 1 1 4380 1 3602 1 3998 7252 6682 6262 7839 11761 8316 1 11875 1 1 6140 6370 21000 11577 477071 1 1 1 3848 1 1 1 4830 5581 1 1 1 1 1,11-Undecanedicarboxylic acid 32901 20916 18094 25758 22095 34815 40208 34306 30913 41562 37387 35302 34765 52456 25997 43953 50027 26630 30058 21206 45679 20144 44804 24140 30286 40898 36561 32466 32283 23901 38045 26194 16692 35092 27019 27512 30966 2-Hydroxymyristic Acid 55677 8752 18855 16360 10859 10002 24350 23824 12235 10146 8489 33660 66785 9697 15226 9018 10837 8800 14731 10273 45237 39982 11817 33075 13497 25749 17885 13030 42024 13421 15631 24263 16708 14498 13689 13991 18608 C24 H28 Cl2 N O3 13147 1 10751 6381 12188 1 25602 44148 1 1 10534 3136 9853 12803 1 15739 1 41653 1 1 6268 26373 11234 1 1 24696 32819 2915 8085 4344 7214 1 1 3349 5098 45171 10755 474.1469@1.1338139 1 1 29162 1 1 3294 1 1 1 1 7974 2158 1 8985 1 10361 1 9160 1 3627 1 9356 8248 1 1 1 1 1 1 2426 4308 5971 1 1 1 6384 1 206.0942@1.1612014 1 1 1 3046 7279 4200 1 14459 1 1 6409 1 10802 2770 1 11447 1 1 3808 1 1 1 1 1 1 1 20434 1 1 1 1 1 2889 1 1 3541 1 374.2083@1.1691821 1 1 1 9512 63762 4684 52783 1 1 1 19323 15697 30368 1 32557 27235 20057 28805 13841 14496 1 67394 1 1 1 1 33848 1 26840 1 1 1 1 17814 1 25495 1 Nigakilactone B 1 1 30835 1 52761 1 31101 16247 1 8994 18556 1 34285 30263 1 16347 1 17142 1 1 1 56051 28297 1 1 28170 1 1 1 1 1 1 1 15092 1 19527 67309 15-keto-PGE2 118316 1 1 41386 1 1 96272 180499 1 4292 22633 1 48099 25653 62833 36876 40073 60623 25336 12358 1 90026 28188 1 19375 122022 112744 1791 33526 17974 1 11345 1 1 1 87852 71684 128.0472@1.1706789 1 1 5215 9793 1 1 1 1 1 1 5819 1 1 1 1 1 1 1 1 1 1 1 1 1 21271 1 1 1 1 1 1 1 1 1 1 1 27763 164.1199@1.158488 5121 1 5966 1 8095 1 1 1 1 1 2418 3626 1 1 1 1 1 1 1 2645 1 7318 1 6325 4073 6723 1 1 6089 1 2349 1 5630 1 1 4481 1 6-keto-n-caprylic acid 37322 6540 11006 1 1 10658 17570 10942 1 1 9500 10470 11224 1 31412 1 1 23926 3344 1 8347 1 4875 5754 18904 18269 29967 1 5470 7273 23842 1 1 1 5297 1 4564 504.1347@1.1498592 5247 1 42741 1 13495 1 1 15679 1 1 8392 2722 10555 1 1 16433 1 1 1 1 1 1 1 1 1 1 2353 1 1 1 1 1 1 3613 1 27487 9018 Dodecanedioic acid 29199 18868 1 15275 16804 33888 23133 19357 31596 23804 29483 14507 18878 27926 20293 16522 19465 24113 27039 50509 23584 20089 18500 24856 16942 30363 25359 25470 14219 12124 37318 18655 13380 19947 10376 12939 17089 C19 H36 S3 66476 19676 8136 1 1 12646 20660 1 12131 34650 8315 1 7239 13490 1 4073 11274 16104 1 1 18678 9309 1 1 1 1 1 7973 9939 1 13318 13198 12163 1 27969 24746 1 432.1374@1.1923221 1 1 1 1 1 1 1 1 1 1 3268 1 1412 1 1 1 5294 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 348.1557@1.175 1 1 1 1 1 1 1 1 1 1 1580 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3-oxo-tetradecanoic acid 406378 24326 105300 82773 53666 39734 227747 217073 41541 39132 31043 280327 589090 23565 88367 38460 35429 21343 25786 53139 250780 324971 39613 207050 50002 133883 79878 42081 293622 98474 39084 120442 125043 102768 53814 63840 74830 C14 H24 O3 181353 26389 69477 43516 35513 35485 95646 51422 31643 33533 24053 197332 432970 21439 72715 27046 21708 1 14125 46913 205369 200174 39167 153331 49146 90901 59845 4050 245053 63713 2165 113085 95106 77901 33181 30464 61193 434.1533@1.1470023 1 1 1 1 1 1 1 1 1 1 7349 1 5578 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2449 1 1 260.1043@1.1791687 2796 1 1 1 2660 1 1 1 3464 1 3319 1 1 4055 1 1 1 1 1 1 1 1 1 4410 1 1 1 5182 1 1 4887 1 1 1 1 1 1 C7 H21 Cl N7 O2 1 1 7183 6668 10545 1 1 21123 1 6575 14161 1 13618 10956 19585 9712 14942 16030 12746 6405 1 13101 1 1 1 17406 19227 1 9373 1 14795 4909 1 11118 1 5442 20082 414.0846@1.084922 1 1 1 1 1 1 1 2380 10989 4809 1833 1 1644 1 1 1 1 1 1 1 1 1 3795 1 1 1 2974 4338 1 1 5116 1 1 1 1 3951 1 320.1608@1.1929984 1 1 1 1 5477 1 1 1 1 1 3742 1 1 1 1 1 1 1 1 1 1 12384 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 220.1098@1.1802721 11875 1 1 2039 1 1 1 8345 1 1 5073 1 8340 1 14289 1 1 1 1 1 1 15337 1 1 5633 1 1 1 1 1 1 1 1 1 1 1 24544 ?17-6-keto PGF1? 50262 1 16020 1 1 1 55128 1 1 1 15862 9304 1 1 1 1 6115 1 14922 1 1 1 9074 1 1 1 65552 1 1 1 1 1 1 1 14219 42437 33513 212.1047@1.1599889 1 1 11500 1 14200 1 23830 1 1 1 22236 1 11566 1 80483 1 1 1 6819 1 1 128974 1 1 6715 64850 1 1 1 11439 1 1 1 23566 1 1 98946 377.2283@1.1995878 1 1 1 1 1 1 1 1 1 1 4233 1 1 1 1 1 1 1 1 1 1 7830 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3-butyrl propionic acid 9023 1 1 1 1 1 1 5207 1 1 5529 1 4106 1 9692 1 1 1 2738 1 3557 2315 1 1 1 1 1 1 1 1 1 1 1 1 2323 2193 1 408.1505@1.1829165 5894 1 1 9564 1 1 1 3088 1 1 14802 1 1 2860 6592 1 1 1 7255 1 1 1 2656 1 15162 1 7989 1 1 1 1 1 1 1 1 2836 1 184.073@1.1818357 1 1 1 1 1 3049 1 1 1 1 72678 4390 9733 1 31341 12430 1 75797 11704 24922 1 1 1 18934 9028 81055 30020 1 7229 11511 6213 1 1 24067 1 1 31191 9-hydroperoxy-12,13-epoxy-10-octadecenoic acid 280655 1 1 189055 24055 1 153392 149359 1 1 47170 7701 57590 25016 199865 36593 33996 86993 111249 1 1 89022 23203 1 57851 210143 119334 1 34620 24523 1 1 1 17199 1 99493 418874 166.1353@1.1920233 1 1 1 1 1 1 1 1 1 1 2239 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4100 C40 H68 O6 79416 1 1 41799 25289 1 94130 101597 1 1 25751 9393 19450 33236 140131 62076 18829 67727 51618 13873 1 37200 36901 1 102521 131213 61974 1 16246 29508 8346 1 1 18612 6266 58718 116190 234.0502@1.1819929 1 1 1 1 1 1 1 1 1 1 3640 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3390 1 1 1 1 1 1 1 1 1 138.0318@1.1884044 1 9385 1 1 1 1 1 1 1 1 13002 7741 1 14735 1 1 1 1 13978 1 15238 1 1 9923 1 11697 1 15194 13473 1 1 1 1 10388 1 1 1 2,4,6-octatrienal - 1.1827954 1 12315 4169 1 1 10129 1 1 5356 1 13251 3086 1 1 1 1 1 12326 1 1 1 1 1 1 1 1 1 1 1 1 11517 1 1 1 1 1 1 391.2182@1.1750914 1 1 1 6151 11116 1 1 15666 1 1 4821 1 1 3459 11276 1 1 1 8917 1 1 1 1 1 26231 1 1 1 1 1 1 1 1 1 1 1 1 C42 H74 O3 S2 44716 1 1 24478 13153 1 42958 49942 1 1 10190 2694 10651 19570 55070 25208 8282 32860 26129 6375 1 13305 15760 1 45160 51670 28867 1 6306 11810 1 1 1 8131 1 30436 53758 366.2034@1.1876618 1 1 1 1 31954 1 32484 40731 1 1 11360 1 1 4723 30770 1 1 10252 1 1 1 33661 1 1 1 1 42943 1 1 5408 4906 1 2181 1 1 5734 30039 502.1977@1.1944066 4892 1 1 1 1 3724 1 1 1 1 2353 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2918 1561 1 1 1 1 2033 1 1 1 296.1614@1.1578096 1 3035 5689 1 5061 11640 1 28169 1 9222 4038 21900 1 9790 17366 1 3025 1 1 1 18979 27749 1 4261 4897 1 32455 1 11555 1 11937 9541 1 3709 9029 1 1 Homoveratric acid 9319 7327 1 1 6255 8639 11724 1 13074 13515 10722 1 1 1 1 1 1 1 1 6786 4593 1 1 1 1 1 1 15024 1 1 11623 1 1 1 1 1 11111 Jasmonic acid 398680 1 17805 2500 98404 15561 54333 106361 14034 1 43432 25695 1 15998 255429 20677 17811 93833 112745 14715 16429 56044 13827 14349 67969 195527 210140 1 19819 17947 1 19595 1 2199 39401 1 100770 94.0417@1.1889433 1 9995 1 1 1 1 1 1 8088 9990 11763 9212 1 1 1 1 8598 9128 11571 9482 12199 1 1 1 7246 1 10063 1 1 1 7253 1 1 10746 1 1 24515 235.1211@1.1849984 1 1 1 1 1 1 1 1 1 1 3087 1 1 1 1 1 1 1 4418 1 1 1 1 1 2335 1 3775 3301 1 1 1966 1 1 1 1 1 1 231.0644@1.190501 1 4378 1 1 1 1 1 1 2804 5108 9612 1 1 1 1 5501 1 1 1 1 1 1 1 1 1 1 1 3764 1 1 1 1 1 1 1 1 1 384.2138@1.1926694 1 1 1 1 1 1 36461 1 1 1 4484 1 1 1 1 1 1 1 1 1 1 31798 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 beta-hydroxylauric acid 55885 6215 12122 1 1 1 21782 28839 1 5406 6914 24732 64242 7266 1 5566 6221 6341 8822 6535 30892 1 7244 30526 8718 26574 17822 6719 21208 11370 10279 15030 13180 21328 7012 1 17088 o-Coumaric acid 1 50073 1 13453 12247 25465 1 1 20754 65063 37131 1 7695 23275 1 10378 24854 30761 24168 33588 5183 1 12836 12182 1 24431 1 25291 13536 1 27112 1 12829 1 1 1 1 196.1098@1.1668098 90395 1 1 1 120762 1 17991 28454 1 1 7324 23415 1 1 1 1 39812 24185 9882 24115 1 20518 30339 1 7940 1 1 1 58505 26547 18487 1 1 49820 17934 31063 31457 156.1148@1.1890906 44648 1 13755 1 2675 1 1 29824 7662 1 9886 12465 2096 1 103021 1 1 1 13255 1 11791 26411 1 4011 16708 59047 35444 1 8406 1 5170 1 1 1 1 1 55940 C18 H34 O6 497451 1 16487 29029 97553 1 87541 205677 1 2536 21127 1 31969 17284 345861 27861 18599 86145 114311 7390 1 71008 14813 1 77944 138967 149685 1 16133 23248 5442 1 1 9924 1 52654 97388 402.1734@1.194 1 1 1 1 1 1 1 1 1 1 1416 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 136.0885@1.2470663 18624 1 3382 1 17095 1 12398 1 1 1 2405 1 8176 1 1 5462 1 7201 3886 1 1 35851 1 1 1 21154 15255 1 1 1 1 1 1 1 1 5178 1 264.172@1.1995695 1 1 1 1 1 1 1 2527 1 1 2254 1 9062 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1913 1 1 1 1 2622 1 1 MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0) 19805 21387 17670 11590 12993 24604 17070 11903 15296 19351 23466 17957 26908 16827 13553 11656 15184 9474 30997 17998 19477 14192 13663 27940 9837 26058 20753 20738 23313 4584 24037 13175 23948 11478 9294 8423 11397 202.1559@1.1981233 1 1 1 1 1 1 1 1 1 4549 5542 1 6334 1 1 1 1 1 1 1 1 1 1 1 1 5889 1 3780 1 1 1 1 1 1 1 1 1 C22 H39 N8 12759 2065 4476 6369 2885 4520 11499 5404 11486 6624 2750 4327 1 1 2989 9646 4068 11125 3899 5837 1 5080 1 4598 1912 40334 8999 6190 3613 4850 3098 1 4905 1 1 3651 8565 294.2187@1.1808217 78491 1 31292 1 17211 1 1 1 1 1 18437 6028 19373 1 1 1 1 1865381 14062 1 26872 1 18653 1 21588 1 1 1 31951 1 1 1 1 18699 1 1 37534 MID42332:(22R)-1?,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-20-epivitamin D3 / (22R)-1?,22, 1 50195 7411 16663 16755 82397 1 1 93852 86517 50103 1 1 24963 25150 1 46997 28597 48096 171167 1 17530 1 30079 1 17568 18506 70705 1 1 36867 27422 46726 18416 1 1 19784 1?,25-dihydroxy-11?-[(1R)-oxiranyl]vitamin D3 / 1?,25-dihydroxy-11?-[(1R)-oxiranyl]cholecalciferol 1 20615 4237 14189 8501 44466 1 1 49408 1 15998 1 1 25897 14570 1 19979 19798 58534 26983 1 4940 1 30669 1 1 14116 28491 1 1 24376 14070 38090 7218 1 1 12922 224.1029@1.2063768 44200 1 18801 1 5903 1 21962 27672 1 1 5773 31065 11876 1 1 1 1 15698 1 1 13517 29406 1 7225 1 1 1 5604 10207 1 5402 1 1 14962 1 1 1 C13 H20 O4 1 4439 1 7122 4476 5192 19352 32164 3702 1 4032 12617 15189 5048 1 6309 22433 6369 10300 4751 3569 16737 4599 4136 18324 15861 25725 1971 9215 10550 5654 1 1 4541 1 1 28168 Hymenoxon 20732 5101 1 8642 16641 12147 30563 27389 9414 1 14806 3782 5391 1 22195 12746 9432 16278 1 10759 1 12542 1 1 3336 1 25303 8615 1 1 1 1 1 16992 46577 21614 20391 212.1408@1.2043482 8143 4168 16747 1 1 1 1 1 5481 1 7646 1 17978 1 26630 1 5771 1 6934 1 1 1 12541 1 1 21629 20656 5696 13526 1 1 1 1 1 1 1 15895 2-oxo capric acid 1 1 9235 1 1 4036 13393 1 1 2792 4147 11115 10851 6218 13688 3118 7838 2995 10707 1 3377 8265 11186 4388 9219 19169 9387 3332 5486 6432 1978 1 4462 4248 1 4168 10866 424.2098@1.1583562 1 1 30958 1 1 1 1 1 1 1 2326 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9699 1 7259 1 1 1 1 1 1 330.2751@1.222 1 1 1 1 1 1 1 1 1 1 2011 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 158.0942@1.2172896 1 1 1 1 1 1 1 20674 1 1 4732 1 1 1 1 1 1 1 13258 1 1 4541 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4-Quinolinecarboxylic acid 1 7622 8976 11019 10245 5926 5637 1 11526 14244 26589 1 23958 18630 1 12649 14370 1 1 1 8610 16442 12194 10701 18596 1 6697 1 14363 1 11930 13864 10260 12136 1 5763 1 435.0337@1.2285694 1 1 1 1 2684 1 1 1 1 1 1647 1871 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3545 1 1 1 2504 1 1 1 1 1 1 451.9624@1.2294195 1 1 1 1 2003 1 1 1 1 1 1764 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 234.1601@1.186322 1 1 1 1 1547 1 1 1 1 1 5481 1 1 1 1 1 1 1 1 1 1 1 1 4388 1 1 1 7412 1 1 1 1 1 1 1 1 1 C24 H52 N3 O2 S2 12695 10674 10422 10938 9254 14332 10404 6348 11953 12987 11931 11513 12029 12756 11033 12447 13856 8863 8751 10073 14733 11039 9305 14572 12626 13577 13491 10951 13517 26716 17445 11215 13063 13825 11108 10282 15856 127.9119@1.2374059 1 1 1 86785 1 1 1 1 1 1 48978 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18706 1 1 1 1 39441 1 1 432.2152@1.2280995 1 4014 1 1 1 7135 1 1 1 5705 5730 1 12355 1 13788 1 1 9765 1 6600 1 1 1 4125 1 1 9247 3380 1 1 1 1 4843 18386 1 1 16014 C14 H26 Cl2 N7 O4 1 2582 1 1 1 1 1 1 15779 18957 13295 1 10129 6219 1 12555 1 1 10070 1 10057 1 1 1 6409 1 13466 16159 1 3438 15117 8243 4652 1608 1 1 1 Isodomedin - 1.2324258 1 67633 78904 78825 42916 118705 16360 24212 118140 148393 128720 80122 108799 95175 1 71926 63114 87229 105210 107432 108303 1 82134 85886 36926 137586 130925 135350 51280 7681 143387 91161 131066 61473 113028 81698 65620 Tetradecanedioic acid - 1.2295798 66415 19922 47507 27496 14173 15556 35452 1 31060 1 14463 195800 153279 23426 162625 12216 9680 20728 1 21941 91328 127743 41989 63855 20561 74805 49160 9600 63088 28825 12463 99923 35528 33110 1 8644 134052 C22 H27 Cl N4 1 17572 14768 9126 1 24110 1 1 22903 31117 24972 19369 24117 19002 1 13912 12689 11406 20405 17981 20751 1 14394 19723 4134 1 1 28953 1 1 6077 19079 1 14540 24279 1 1 C25 H25 N6 1 5215 8762 3868 1 7879 1 1 7079 8486 8770 6635 7578 11469 1 1 3297 1 1 8149 1 1 6210 7535 1 1 1 7060 1 1 10007 6408 8848 1 1 1 1 Cornudentanone 25084 1 14962 1 28801 2720 13839 5608 1 1 10226 11769 1 7460 10184 9375 11842 6040 5642 7606 4250 37271 6025 4449 10919 18635 16079 1 1 1 7280 7441 1 11799 3749 6070 14079 C30 H40 N4 O 1 13720 1 4949 9957 26711 1 1 14195 23313 4396 1 1 8208 6710 1 11087 1 20839 38313 1 14791 1 23195 1 6954 10115 6010 1 1 14046 16091 15694 1 1 1 1 C39 H72 N3 S2 12328 1 3521 3427 1 1 10214 8811 4862 4350 3456 22685 11266 7975 6518 9667 1 5170 5810 6659 12070 1 9871 10440 2957 12880 3018 3301 12671 4974 4745 13827 12732 10746 1 9367 17815 509.0524@1.2334596 1 1 1 1 1 1 1 1 1790 1 1747 1 1 1 1 1 1 1 1 1 1 1 1 2608 1 1 1 2659 1 1 2210 2443 2917 1 1 1 1 206.094@1.1889169 1 1 1 1 1 1 1 1 1 1 1408 1 1 4385 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3823 1 168.0781@1.1758947 24808 1 1 1 1 1 1 12709 1 1 2583 1 1 1 60393 11362 12791 1 1 1 1 1 1 1 1580 62353 1 1 1 5059 1 1 1 5516 1 1 39035 PGF2? 53564 1 28484 12793 24087 1 29728 22851 1 4564 15090 15962 29229 11026 12877 9112 17827 1 6479 1 9686 33070 1 14185 16522 60052 52388 1 20097 1 6375 1 8715 11113 12145 21847 17704 Carboxyprimaquine 11985 1 1 1 16445 12490 14473 13091 4110 1 2195 5273 33440 13212 39830 14095 24260 20227 1 1 1 1 16296 10204 4432 14390 18672 1 1 1 1 1 1 17646 8462 8387 18726 406.1987@1.1932253 1 1 48069 1 12570 1 1 16529 1 1 2337 1 1 13425 35840 1 14877 1 1 1 1 78147 1 1 1 1 1 1 1 1 1 1 1 11849 1 1 45609 4-hydroxy-2-oxo-Heptanedioic acid 13638 8521 1 11102 13362 1 1 1 8443 1 7171 1 9138 9250 1 1 1 1 5718 1 1 1 1 1 1 12791 1 1 7190 16383 11531 8200 4187 1 1 1 1 18-acetoxy-1?,25-dihydroxyvitamin D3 / 18-acetoxy-1?,25-dihydroxycholecalciferol 6777 11333 3984 7421 6434 20595 1 1 12547 9983 3844 1 1 11534 3587 1 8681 7861 22887 13762 1 9511 1 23740 1 10830 19370 6638 1 1 9748 10507 13760 1 1 1 1 3?,7?-Dihydroxy-5?-cholestanate - 1.2261018 1 2643 2767 1883 1 4416 1 1 2168 6047 2195 2331 2420 5869 8103 2859 6852 6141 4987 1 1 1 1 3763 3891 8366 6844 3088 3258 5363 3904 2788 7423 8554 3683 1 1 448.2683@1.2166321 8757 1 1 1 5214 1 1 1 1 1 5750 1 1 1 1 1 1 1 1 1 1 1 1 1 9250 1 1 1 1 1 1 1 1 1 1 1 1 450.3289@1.2473185 2869 1 1 1 1 2386 1 4753 2786 1 2821 1 2005 1 2494 1 1 1 1 1 1 1 1 1 1 6917 5881 2228 1 1 1 1 1 1 1 1 1 228.1@1.2284759 1 1 1 1 6911 1 1 22621 1 1 6260 1 1 1 31034 1 1 22268 1 1 4565 1 1 1 1 1 1 2497 1 1 1 1 1 8157 2404 1 1 Asiatic acid 6303 6744 6738 1 4644 1 1 1 4047 1 2678 25732 41149 1 1 16141 1 1 11290 5936 9365 1 6588 9721 13293 1 7404 1 13345 1 2318 4523 8334 1 16282 1 1 C21 H45 N4 O4 1 5796 8712 1 1 1 1 14581 10077 1 8841 10348 6350 1 1 14019 9032 15801 9350 10793 8083 8950 8918 11758 10471 33524 1 10999 7010 21721 13902 8847 8810 7071 17096 16444 16586 440.2348@1.249 1 1 1 1 1 1 1 1 1 1 2997 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 415.2202@1.2828956 1 1 2784 1 1685 1 1 1 1 1 2194 1 1 1 6824 1 1 1 3540 1 1 6566 1 1 3459 12403 1 1 1 1 1 1 1 1 1 1 1 438.2379@1.2500632 10142 1 1 1 1 1 1 1 1 1 4759 1 1 1 1 1 1 1 6994 1 1 1 1 1 10376 1 1 1 1 1 1 1 1 1 1 1 1 9-hydroperoxy-12,13-epoxy-10-octadecenoic acid - 1.2004614 352810 1 1 71685 121886 1 82299 130281 1 1 7646 1 1 1 203635 1 1 6489 144653 1 1 1 1 1 215876 1 227283 1 1 1 1 1 1 1 1 43571 9248 306.0413@1.2486635 1 1 1 1 1 1 1 1 3541 5272 3741 1 1 1 1 1 1 1 1 3317 1 1 1 1 1 1 1 5035 1 1 1 1 1 1 1 1 1 388.1982@1.2439847 41816 1 1 1 13613 1 1 1 1 1 13107 1 8241 1 21088 3247 4288 1 3898 1 1 1 1 1 14397 1 14831 1 1 1 1 1 1 7209 1 4311 7919 9S,10S,11R-trihydroxy-12Z-octadecenoic acid 431371 6020 83560 68683 215080 1 92848 1 1 22863 97651 22262 138984 57356 203383 66811 78738 87087 96864 29220 25462 231335 35432 16321 166160 357379 325844 1 64177 13705 36798 15672 1 38780 24513 60643 123920 387.2434@1.2525859 1 6839 1 1 4894 8494 14393 1 1 1 7561 8034 11684 1 1 1 1 1 1 1 14264 1 1 17156 1 15334 1 5591 19618 1 1 1 6935 8209 5892 1 1 7?,12?-Dihydroxy-5?-cholan-24-oic Acid 45964 10458 8441 6041 37026 10636 5314 1 9863 12284 6194 1 7996 10541 1 14388 13924 1 3771 103116 29547 20437 15814 65088 1 14379 32549 4710 35914 6928 25703 30691 11994 22588 28441 1 1 280.1308@1.1869822 1 1 1 1 8847 1 1 1 1 2773 1656 1 1 1 1 1 1 29832 1 1 1 1 1 1 14994 1 1 1 1 8244 2388 1 1 1 6429 1 9764 Dihydrojasmonic Acid, Methyl Ester - 1.2360836 1 2669 1 1 1 1 13715 3711 5717 1 3584 3802 3604 1 1 1 1 1 3084 3297 1 1 1 3280 3726 1 1 5522 1 1 4561 3494 2711 4455 1 3028 1 254.1518@1.1805396 64638 1 1 1 1 52006 1 37739 1 1 5166 1 71218 1 1 1 1 1 3750 1 1 1 1 59299 4856 1 1 1 1 2672 19086 1 21099 19942 1 1 1 763.5409@1.2592204 1 1 1 1 4644 9484 1 1 13562 1 5861 2063 1 1 1 1 1 22471 1 1 6041 1 1 8173 1 8292 10763 1 1 3522 1 1 8388 7323 1 1 1 C48 H67 N2 O4 34761 1 1 1 1 1 13332 5663 5310 1 3692 1 1 11905 1 11294 1 8938 5178 1 1 1 1 1 1 21736 1 1 1 1 9267 1 1 1 4649 7853 1 779.5358@1.2566946 20335 1 1 1 1 1 1 1 1 1 7687 1 1 1 1 1 1 1 10011 1 1 1 1 1 1 1 1 2612 1 1 1 6391 1 1 28409 27703 1 C12 H26 O3 S 18372 5353 1 1 10205 1 1 17182 8198 9266 11606 9279 10215 10745 1 13586 1 1 10711 8046 1 1 9656 10129 20972 23521 20414 6687 7305 14635 15246 8445 1 9261 1 11929 17205 433.3392@1.2591977 1 1 1 1 1 1 1 1 2592 1 4053 2510 1 1 1 1 1 12115 1 1 1 1 1 2306 1 18335 6242 7293 1677 1 2779 1 1 1 1 1 5801 C13 H25 N O3 1 160857 160282 191693 188138 192785 1 1 192836 1 161898 180251 181464 1 1 186728 1 1 152730 1 196409 1 229132 145493 203640 324052 1 243130 125659 21613 216067 184180 113036 4682 1 149786 1 765.5563@1.2604896 1 3527 1 1 1 1 10909 1 1 1 9915 12518 5969 7097 1 14713 1 1 1 1 12250 1 1 1 1 1 1 1 1 14287 8366 21295 12189 1 1 1 28632 766.5596@1.2603183 1 1 1 1 1 1 1 1 3890 12483 6262 1 1 1 1 1 1 7186 1 1 1 1 1 2915 1 7013 1 1 1 1 4912 1 6933 8073 4034 1 1 N4-Phosphoagmatine 14341 7471 9802 8359 16446 1 1 1 1 8800 8949 6674 1 8183 25271 9980 1 8597 6292 5113 7339 14600 9057 5805 16422 14269 12662 6583 1 1 20425 1 1 1 5751 1 11990 236.0797@1.2644466 1 4580 1 1 1 1 1 1 5020 1 4772 5604 7924 1 1 1 1 1 1 1 7078 1 2767 1 1 1 1 4846 5283 1 1 7961 7124 4047 1 1 1 737.5248@1.2605135 1 1 1 1 1 1 1 5207 4103 59911 12098 4087 1 1 1 1 1 15036 1805 1 7163 3090 1 1 1 1 1 1 1 17373 1 9706 11090 5782 1 1 1 Methyl N-(a-methylbutyryl)glycine 177872 57660 71321 51123 70506 46897 82745 92647 58664 1 55074 61277 62124 64740 128173 44609 67318 55359 109012 44075 62101 91434 68774 48799 143281 157275 155880 60456 45819 39921 172747 54318 30748 54268 32964 42919 109169 608.4284@1.2705842 1 1 1 1 1 1 1 1 1 1 1311 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1577 3400 1 1 1 1 1 1 1 C43 H46 N2 S2 5940 8686 5715 7558 5621 7723 9920 1 11251 10386 8900 7924 6752 8573 10355 6482 1 6882 1 8138 11737 9720 1 6439 9105 14992 5514 1 14463 3957 11525 8108 1616 2242 1 1 1 197.9176@1.2659135 1 1 22101 62078 29934 1 1 1 1 1 50183 1 98192 1 1 53671 57490 1 1 1 1 1 151881 1 1 184975 1 1 1 51964 1 1 1 1 1 1 50247 m-Cresol 19271 16549 30931 10204 2220 19619 16936 22054 9305 20869 15904 1 1 29163 6340 17827 24001 25338 1 19385 18489 1 24731 1 15244 105975 28005 26093 14005 1 22501 28055 1 9080 21182 1 1 221.0686@1.2871852 1 1 4756 1 1 1 1 1 1 1 3808 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Ethyl (R)-3-hydroxyhexanoate 34613 5491 14058 8882 8423 7226 22365 20390 6100 6299 5686 23797 34725 1 21750 1 1 1 6646 7465 1 25985 1 14763 10556 25635 24321 1 23331 6720 6870 5966 11991 12273 7230 9064 15078 3,4-Dihydroxybenzylamine 53802 6496 23102 17363 28395 1 8904 21493 6026 9684 11341 8447 13558 13299 36525 11940 17375 14474 12579 10744 1 23299 8787 11163 17877 73602 71965 1 8879 14567 11840 1 7951 1 6414 9793 12605 352.2249@1.2693592 1 1 1 1 1 1 1 1 1 1 3244 1 1 1 1 10269 1 1 1 1 1 1 1 1 5605 1 1 1 1 1 1 1 1 1 1 1 8618 196.0719@1.3171651 1 3492 1 1 1 4070 1 1 1 1 3944 1 1 1 1 1 1 1 3939 1 1 1 3708 1 4478 1 1 1 1 1 5811 1 1 1 3057 1 1 Dimethyl adipate 26221 21884 26045 34811 47763 26305 37352 24872 32440 24990 30415 23897 25447 24398 26338 20356 31031 18099 29842 20300 21273 41566 18707 24629 38009 85550 30625 28950 20832 1 47185 19354 11954 20849 16737 26077 24031 C12 H23 N O3 17232 40820 28230 47847 34104 1 1 55390 52828 39630 44156 51315 46255 1 42210 46541 51274 45959 1 1 1 1 1 40002 46117 1 1 61320 46540 27563 6924 1 25635 1 53439 39936 1 9S,12S,13S-trihydroxy-10E-octadecenoic acid - 1.3309315 350013 1 135531 81550 308454 9202 1 155382 1 16900 53712 12589 52421 63791 209199 82101 108884 74058 164783 40690 18613 228294 49973 1 207584 304466 275566 1 30820 1 9599 15050 1 1 25143 88320 129800 200.1045@1.2505995 1 3317 23711 1 10455 9122 1 1 9560 1 4813 33923 17424 17711 1 1 1 1 1 1 12545 1 1 8276 1 20460 1 1 9870 6561 1 1 3233 22993 1 1 1 450.2824@1.4001503 1 1 1 1 7577 1 1 1 1 1 4830 1 1 1 1 1 1 1 1 1 1 1841 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C11 H16 O4 1 4281 8232 1 1 11489 45798 1 4752 3574 5768 1 12447 1 1 1 1 1 7276 1 1 1 3706 4232 1 9580 9594 1 5551 1 1 1 1 32664 5289 2176 1 5-tert-Butyl-4-hydroxymethylfuran-2-carboxylic acid 1 1 5120 12785 13770 4793 1 1 1 3816 3773 13337 19124 1 15325 4667 1 1 1 1 9636 13960 3955 12586 1 11722 26509 7231 12546 3514 7651 4493 5402 10661 1 2701 24608 C19 H36 S3 - 1.3388697 123044 13638 15980 7996 48214 62756 33752 1 1 36790 25306 1 13053 27103 1 1 24807 22990 70200 67061 33928 30984 1 38915 6666 34268 32034 1 1 1 46024 25959 37902 14071 67285 55324 19309 236.0796@1.343 1 1 1 1 1 1 1 1 1 1 4153 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C13 H25 N O3 - 1.3449491 48426 94974 96726 102640 118635 99292 115185 89959 100801 82165 75696 100589 101129 164743 77160 107182 126682 78791 85291 91803 98178 103263 157570 85230 97378 159400 95082 164108 80804 91923 116079 102544 55392 67753 85418 79187 91034 116.0836@1.3159549 1 1 1 1 1 4376 3267 1 1 1 4821 1 1 1 1 1 1 1 1 1 1 7434 1 1 1 1 1 5989 1 5136 3934 1 1 4846 1 1 1 236.0799@1.3697393 1 1 1 1 1 1 1 1 14213 1 6456 1 15334 11481 1 1 11159 1 1 1 1 1 1 10021 1 1 1 1 1 1 1 21867 16238 2710 1 1 1 Nitrofurazone 25829 6437 19043 5247 1 17538 15410 23371 4829 18373 40084 13708 6997 3675 1 21376 16743 13686 1 25989 7835 24606 30257 50801 20244 1 1 5808 10199 1 11522 40563 17420 20778 36864 6696 9220 D-Leucic acid 25659 1 16643 11607 10555 11225 15238 14007 9932 1 8035 28056 27439 1 21913 9558 1 9396 6133 15031 23945 17962 14136 15115 1 18273 1 8012 17932 4942 1 13338 12757 17628 7723 9444 26173 C7 H10 N3 O4 1 4238 3608 1 1 9027 1 1 6926 1 7373 6306 12381 1 1 1 11221 7019 10761 13797 7517 1 1 13397 7161 1 7857 5439 6485 1 1 1 5208 3904 1 1 1 C21 H28 N7 O 1 1 8998 1 1 8254 1 1 8454 9533 7789 9339 12368 1 1 5065 1 1 2336 5761 18730 1 1 4612 1 1 1 13172 1 1 10569 4216 14367 1 11578 5161 1 205.0743@1.393194 1 1 9445 1 10967 1893 1 1 1 1 9362 1 1 1 1 1 3628 1 4520 1 1 1 1 1 1 3425 11077 1 4207 1 7747 1 1 1 1 1 1 N-linoleoyl taurine 8582 2730 1 1 1 1 1 1 3369 1 3961 2540 6285 1 1 1 1 1 1 5230 6788 3801 1 8190 1 5022 1 2040 10998 1 4325 1 1 2641 1 1 1 354.239@1.3694339 1 1 7558 7343 1 1 1 7573 1 1 7862 8304 1 1 1 1 8897 1 4267 1 1 11475 1 1 1 1 1 1 1 1 1 1 1 1 1 10113 1 Ethyl 3-(N-butylacetamido)propionate 19450 49431 36725 43361 49481 56435 47035 42304 35004 50101 46513 49031 44403 60803 38488 55728 66279 52557 33598 41281 45430 47201 57331 41886 40288 1 45377 46182 37207 37399 34477 51707 19460 22223 45757 42550 44193 Diethyl adipate 1 10508 28455 1 11070 18416 1 9859 16598 17377 10465 16611 22912 10074 14556 1 12531 1 1 12367 12269 24232 1 15961 1 33345 19521 11697 1 7356 12115 13426 1 21747 1 1 16618 226.1208@1.4092227 20861 8162 1 1 1 8450 1 1 1 10608 7717 1 1 6227 1 1 5253 9884 8066 16314 1 1 1 1 1 17402 1 5613 1 1 1 1 1 1 1 1 1 6-O-Methyleuparin 1 1 1 1 1 1 1 1 21774 1 10788 11645 1 11053 1 1 1 1 1 18609 12052 1 1 1 1 1 1 1 1 1 8911 1 1 5334 1 1 1 344.1473@1.4218578 1 1 1 1 1 1 1 1 1 1 3382 1 1 1 1 1 1 1 1 1 1 1 1 8887 1 1 1 1 1 6874 1 1 1 1 1 1 1 202.065@1.4448704 1 16381 13948 1 6567 1 1 1 1 1 9068 1 1 1 1 1 1 1 1 10946 1 17546 1 1 1 24895 1 1 8011 1 1 1 7198 1 1 1 1 162.006@1.426 1 1 1 1 1 1 1 1 1 1 1992 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 230.0772@1.4277785 1 1 1 1 7144 1 7803 1 11089 1 11219 8992 13789 10381 14130 1 11322 1 1 1 1 1 1 1 1 1 1 1 1 2532 10747 1 1 11977 1 1 11616 C8 H14 N3 O2 S - 1.4290246 257602 297001 238813 239263 251832 480625 183043 219018 329972 445993 307750 311274 429265 231648 404229 184954 227254 146067 134734 303815 211328 203383 105073 421167 250207 781215 334603 368035 264080 33783 253754 151325 180461 289355 120316 121726 311510 DL-a-Hydroxybutyric acid 68584 83030 65451 67827 74671 147647 60625 70173 90238 127476 86027 90119 120149 69561 105797 62667 84792 59573 46189 86947 67282 64623 42898 113833 65988 168204 83468 101142 71153 23102 75463 52816 48026 69656 42693 39720 78442 C6 H4 O6 S 35887 43529 42125 38299 42978 67246 31689 39044 48162 61902 48593 38849 55263 42328 50837 34724 40443 28065 25623 39551 30541 28510 20347 50055 31807 63386 34708 45437 35055 1 33466 24577 24979 36322 23929 22636 36490 C7 H13 N5 O S - 1.429304 59246 68420 1 54776 54780 110489 1 1 73108 102640 68976 71205 96914 1 90376 1 1 1 30291 70079 1 1 1 91028 55171 174912 1 79015 56754 8201 59027 34461 40853 66125 1 1 1 Lactaldehyde 30968 40310 32155 33816 33204 71497 28312 31221 42940 63586 41852 44277 53849 34183 55527 30388 39820 26246 23384 42547 33224 32438 21056 61461 31398 98087 41811 55209 38236 11641 41465 27063 24859 41462 23070 22571 43473 277.9325@1.429863 1 1 1 1 2862 3444 1 1 2327 1 2106 1 1 1 1 2469 1 1 1 1 1 1 1 1 1 1 1 2390 1 1 2223 1 6383 1 1 1 1 402.1886@1.5054196 8628 1805 2874 7274 1 3767 6012 1 1 5047 1933 5411 3889 1 7522 1 2536 1 1 1 8121 7304 1 3674 3617 12143 8871 1 2234 9318 4684 3910 1 3989 1 1 2985 C6 H3 O5 S 1 1 10022 11981 1 14043 10168 9486 12671 16965 12182 10895 15424 11688 12088 11693 11279 9029 1 10885 9392 1 11412 13391 11541 12500 12647 12922 14457 13285 13154 8412 1 11413 12850 13126 11909 Drazoxolon 1 3309 1 1 2335 6861 2174 1 4913 5828 4876 1 1 1 1 1 1 1 1 1 1 1 1 4904 3343 1 1 4875 3432 1 4118 1 1 4182 1 1 1 C7 H8 O5 5741 1 5707 1 7042 11335 1 5889 6973 9079 8221 6119 8045 6068 7383 6058 7208 5628 5862 5837 1 5349 4853 8833 5927 12666 8974 8297 6383 3569 9145 4245 6240 7218 1 5213 7021 765.5551@1.4890716 11115 1 1 24481 1 1 41167 1 10857 12521 2231 9585 3103 65034 32061 74529 17509 1 1 21587 8697 1 48497 12317 1 27036 1 11221 1 1 1 36075 4480 1 13540 31422 1 C15 H5 N6 O2 1 8163 30593 14166 14479 7737 5647 1 5948 8625 6832 9447 18119 1 1 5745 11003 4764 1 1 16234 10324 1 6484 7357 12225 8549 1 1 4243 9910 1 6537 4214 6778 10165 1 554.8594@1.435 1 1 1 1 1 1 1 1 1 1 2408 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 545.8725@1.4383807 1 78246 104114 1 6198 245439 1 1 153507 177528 189756 9784 4874 187542 1 117061 166196 7549 3729 75272 1 1 5354 1 4061 8494 1 137865 3732 1 100022 6773 5372 3873 1 6028 6099 C26 H Cl3 N3 O2 S2 1 4523 19695 1 1 27282 1 1 27594 26682 28560 10281 1 26767 1 15863 25111 10130 1 5539 9930 1 3191 1 1 3181 1 18192 2723 1 13098 1 1 1875 1 1 1 737.5248@1.446 1 1 1 1 1 1 1 1 1 1 2931 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 606.6629@1.4516084 1 4723 1 1 1 9279 1 1 1 1 10466 1 1 1 1 1 1 1 1 1 8590 1 1 1 2913 1 1 1 1 1 8028 1 1 2837 4579 1 5086 135.0685@1.4497006 1 1 1 5469 1 1 1 1 1 1 3339 1 1 1 1 2663 1 1 1 1 1 1 1 1 1 1 1 1 1 3279 1 1 1 3726 1 1 1 C40 H84 N2 O 1 1 1 1 1 7233 1 4200 5392 5925 7101 4276 2812 8231 1 1 1 5613 1 7910 5732 1 4009 1 1 1 5189 1 1 1 5818 1 1 1 1 1 1 477.8023@1.4524636 8810 371503 542470 174893 375892 1 16547 265622 1 600198 875399 406249 236001 1 13833 1 1 503575 296368 454567 472678 11953 453781 1 19471 209696 307529 1 259927 1 561077 392244 296841 16199 295319 442033 17923 523.7496@1.4540864 1 6419 12672 3446 6001 101206 1 1 101857 51365 124234 8500 1 145628 1 19631 120458 14874 5678 12321 13571 1 16156 1 1 3359 4989 94448 2775 1 74494 33090 5431 1593 1 14314 1 447.8176@1.4527366 1 1 1 1 1 15667 1 1 1 1 5220 1 1 27815 1 1 21246 1 1 1 1 1 1 1 1 1 1 6335 1 1 1 1 1 1 1 1 1 504.8211@1.4556535 3637 92811 139617 1 85199 203692 5666 1 1 149057 178654 97115 8597 242092 4451 169557 236754 108198 68161 143938 128668 1 118842 1 5894 5266 8058 188322 7762 1 146916 107099 8526 6482 83362 121659 5982 528.8399@1.4546084 1 1 8085 1 5869 36973 1 1 26074 25976 37219 1 3491 1 1865 25205 42637 17343 4794 1 15963 1 7572 1 1 1 5703 28281 1 1 23713 1 5313 1 5314 7371 1 543.7485@1.4525912 1 1 3977 1 1 1 1 1 4693 1 12171 1 1 14785 1 4914 13108 1 1 1 1 1 1 1 1 1 1 1 1 1 3477 1 1 1 1 1 1 600.7653@1.4535047 1 1 1 1 1 6210 1 1 1 1 31069 1 1 31990 1 2425 1 1 1 1 1 1 1 1 1 1 1 2695 1 1 1 1 1 1 1 1 1 8-Epiiridotrial glucoside 20564 1 23188 19988 1 22532 13169 12949 1 1 10452 1 1 18843 16259 16729 21026 20233 10076 1 24000 21666 16434 1 11320 29866 1 1 14027 1 1 21162 1 1 12260 12725 9844 533.8552@1.4571426 1 1 6447 1 2260 4246 1 1 6394 1 4551 1 1 3796 1 1 4318 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 62.9954@1.4565725 1 14381 24739 1 22408 34595 1 1 33529 26508 36105 1 1 43278 1 1 42517 23839 1 37271 30757 1 24507 1 1 1 23264 38181 1 1 29328 1 1 1 1 27121 1 C11 H4 Cl2 N3 O7 S4 17352 510097 879366 249985 562122 1149495 285253 417192 1057826 855248 1254264 579543 305683 1498089 219749 989381 1400362 738883 382903 625857 601347 205624 664634 1 276456 287318 417961 944475 326962 6849 794558 634396 424683 282790 451223 646284 314204 526.8417@1.4559684 1 1 1 1 1 1 1 1 1 1 5283 1 1 51632 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3036 1 1 1 1 1 1 Capryloylglycine 6402 12918 9173 10342 13053 16441 10360 12241 1 11376 13502 9235 10168 18527 10703 13907 18046 12693 9448 9990 11520 11889 16323 1 11384 19498 1 13959 8760 15225 20060 13277 1 10526 12838 12159 13295 Uracil 113359 57869 142513 61372 138131 57978 119253 87242 149902 96878 70292 113722 67153 48136 119945 42688 66756 24434 32166 193143 80029 162362 33818 81202 59300 61150 113901 77609 114717 29038 52592 105349 61986 98266 48607 53548 107060 535.8529@1.4570327 1 1 5799 1 2280 3741 1 1 1 1 3909 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2130 1 1 1 1 1 1 1 1 1 368.0464@1.4595665 1 1 1 1 1 1 4266 1 1 1 4155 1 2400 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 447.9866@1.4593934 1 1 4577 1 1 2536 1 1 1 2932 3496 4741 1 1 1 1 1 1 1 1 1 2684 1 1 1 1 1 1 2455 1 3199 4312 1 1 1 1 1 C27 H10 N5 O12 1 2816 19570 1 6323 1 1 1 10251 3678 3464 14343 2033 1 1 1 1 1 1 6481 6163 14772 1 11617 1698 1 1 1 1 1 4673 12354 4496 7580 1 2311 4592 C10 H14 O16 10036 22905 82912 15821 42629 20063 27442 11222 47798 27407 29925 56583 17005 15543 12730 14757 20976 1 4963 55368 37439 63957 13902 47267 10675 1 1 14449 34338 1 25302 54882 25479 35204 22030 18282 23436 5-Hydroxyisourate 174873 219550 636229 177599 365582 239240 314016 180130 392907 285713 287261 460945 205859 195659 175870 198785 242828 106428 103795 554416 331888 505079 181380 361857 154874 65322 46416 190224 306009 53726 261580 405811 247885 287364 217137 196745 259214 503.8448@1.454099 1 1 1 1 1 1 1 1 3496 1 3332 1 1 3938 1 1 4795 2508 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1957 1 524.2296@1.4646713 1 1 8010 1 3107 1 1 1 1 1 3871 5859 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3351 1 1 6541 1 1 1 1 1 283.9473@1.464836 1 1 1 1 1 1 1 1 1 1 1637 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2007 1 1 1 1 269.0011@1.4671363 6552 1 14403 7996 1 8011 1 1 1 1 5343 5457 4632 1 7849 1 8642 1 1 1 1 1 1 1 1 1 1 1 5767 1 4578 1 5682 1 1 1 1 338.9663@1.4711156 1 1 1 1 1 1 4821 1 1 1 3985 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid 79225 23160 1 7561 112537 41363 20151 1 16420 40977 13372 21840 12948 4229 1 16136 16297 1 66463 1027192 103701 66627 1 91413 12805 27017 1 1 9879 1 1 58502 1 1 1 1 28455 C15 H N O11 1 9779 20682 12876 10152 1 17701 1 14107 14151 8391 1 1 1 9537 1 13435 1 1 1 1 23820 1 20843 1 1 1 9140 13696 1 15396 22970 1 10591 1 1 17205 325.9527@1.484 1 1 1 1 1 1 1 1 1 1 1821 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 739.5297@1.491 1 1 1 1 1 1 1 1 1 1 2990 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Adipic acid 26323 116789 41921 18665 59506 91417 38794 29737 171859 93581 92893 26452 1 36107 104905 75984 112455 27205 33564 55806 17070 35952 55080 17412 109018 35459 28775 131156 16167 1 109067 21696 1 78749 30223 25011 102926 84.0574@1.4968504 1 1 1 1 1 5225 1 2871 1 1 6622 1 1 1 1 1 1 1 1 1 1 1 5009 1 1 1 1 10365 1 1 1 1 1 1 1 1 1 245.9835@1.498012 1 1 1 1 3898 1 1 1 10191 1 6191 1 1 1 8074 4099 1 1 1 1 1 1 1 1 7327 1 1 7609 1 1 8123 1 1 1 1 1 7169 C4 H4 N6 O2 1 23864 1 1 1 11623 9524 1 31579 17597 16446 1 1 6151 21246 13403 21127 1 5981 1 1 1 1 1 1 1 1 25768 1 1 23532 1 1 12277 1 1 22693 Isovaleric acid 1 24337 1 1 12643 10143 1 1 36810 17389 13615 1 1 1 22912 10709 25657 1 4533 1 1 1 6469 1 23589 1 3830 16061 1 1 25316 1 1 17463 7276 1 23459 409.9211@1.514577 1 1 1 1 1 2745 1 1 4654 1 3087 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1224 1 1 1 1 1 411.9188@1.5155772 1 1 2841 1 1 1 1 1 9328 6789 5364 2489 1 1 1 1 1 1 1 16503 1 1 1 1 1 1 1 3930 1 1 1 1 1 1 1 1 1 737.5255@1.5270876 243559 1 1 1 1 1 1 1 1 292553 85832 1 1 1 1 1 1 183840 1 1 1 1 1 65536 1 1 1 1 1 49633 1 1 1 1 1 1 1 2-methyl-3-hydroxybutyric acid 20017 17937 26545 12605 18653 44392 18127 19586 30484 33602 40925 25549 18177 73449 16954 50523 56398 79434 40247 18461 59665 13684 116344 1 26099 36654 26145 69937 21577 4292 97005 109171 18584 17584 69045 89510 22285 5-Sulfosalicylic acid - 1.5343589 1 1 1 1 3519 1 1 1 5443 1 7692 1 1 13757 1 9967 9286 13191 7572 3463 8628 1 17788 2652 3846 1 1 10503 1 1 17617 14135 3192 1 10798 12476 1 8-Epiiridotrial glucoside - 1.5395757 30746 21433 31256 28820 25079 32249 25387 21191 35479 46361 24584 23367 24033 30855 27095 28629 36060 30989 22107 22549 32587 22961 28259 34434 27284 35015 31515 25301 24766 40557 44397 25926 9008 15744 20816 22489 16388 3-Methyloxindole 1 12473 1 4248 3693 4806 1 1 1 1 9071 1 6150 5291 1 5001 1 1 3495 17555 6563 1 1 3298 1 26603 1 1 1 1 1 1 4756 4746 1 1 8903 5-Hydroxyindoleacetic acid 1 27873 7742 1 11664 11537 1 1 14832 25214 20233 14537 13160 11724 18240 12173 30621 7172 7783 38378 15478 1 4849 10932 7669 53850 12818 28465 10162 1 10560 4884 6942 11499 1 1 16860 KAPA 16085 22945 21675 18883 25831 24899 27940 22825 31304 24157 20464 17356 16939 35269 20365 30389 26946 19691 28714 16940 21134 23898 32562 18588 23607 22441 23746 35918 15238 23728 42394 33981 19564 18744 20020 21312 20090 178.048@1.5464487 1 8026 1 5382 1 1 1 7365 10510 10662 7805 14359 12380 15176 11519 1 5624 5139 1 6599 1 1 1 7337 5766 8978 7200 1 7007 7957 1 1 1 8875 1 1 7256 229.0991@1.4830172 1 1 1 1 1 1 1 1 3047 4165 2310 1 1 1 1 1 1 1 1 1 1 1 3790 1 1 1 1 1 1 1 1 1 1 1 1 1 1 555.235@1.5821494 1 1 1 1 9797 17797 27795 1 1 15823 3086 7143 1 1 1 1 1 1 1 9055 23479 29647 1 12700 1 1 1 1 1 1 7025 1 2551 1 1 1 1 C18 H4 O3 1 4631 1 1 7017 34783 13977 24691 1 1 6120 1 10437 1 4713 1 32898 23553 1 25636 1 1 1 5480 5216 1 6664 5843 1 1 1 1 3674 1 1 30690 1 473.0376@1.5782878 1 1 1 1 1 1 1 14212 1 1 4879 1 1 1 1 1 1 12359 1 1 1 1 1 1 4574 1 1 4954 17058 11260 1 1 1 1 1 5083 1 C7 H13 N5 O S - 1.5651952 158751 63770 40097 108886 52254 64017 134676 122408 52214 42029 39608 232191 352624 28179 148748 33721 32352 1 16272 56204 158468 218287 49941 82866 54332 88373 139478 54951 129447 93449 33032 141090 167314 169064 50411 71482 156816 C8 H14 N3 O2 S - 1.5651059 708729 312105 173143 477002 241430 278586 602992 532207 242793 182864 177091 993111 1532183 126230 652048 133709 144803 100844 72626 245100 655648 955067 206763 352482 232336 400838 619036 240087 561642 423220 152162 589133 694808 738313 225624 320486 691838 C8 H12 N3 O5 45967 18332 1 31312 1 1 35943 36507 12181 1 14193 1 76703 1 33541 1 1 1 1 9776 1 39145 1 23045 1 32539 35945 1 32936 37297 13075 1 41703 36274 1 1 36848 C6 H4 O6 S - 1.565403 166668 92359 69527 138592 97032 111187 157555 150453 85505 82289 84037 166881 226358 65444 141974 70432 62428 57289 48710 80863 137418 134827 69812 112845 84456 101743 123793 76204 121693 125372 64307 136447 139200 135565 73747 98993 116322 303.0054@1.5635464 1 9776 1 1 1 1 1 1 1 8339 11459 1 1 1 1 1 30302 1 1 27464 1 1 1 1 1 1 1 25805 1 1 1 1 1 6512 1 1 1 C16 H3 N O4 12447 6260 1 10534 5030 7779 13913 12462 6213 1 7329 14179 20531 3968 13403 4997 4473 1 1 1 14707 13510 5807 1 5656 8564 11900 6966 13003 11502 5213 13649 14225 14084 1 9769 13328 4-hydroxybutanoic acid 270779 102783 71674 196167 128549 159458 278212 227918 103165 99441 94966 389268 621169 56859 241615 86952 80369 56524 51003 115056 296219 386838 90572 193141 94368 139304 172322 98082 222132 173817 87616 250814 222593 241318 104003 143278 251812 1025.0483@1.5692855 13667 5381 1 8920 1 6803 11942 10615 6915 1 5533 19224 21233 3894 12005 2748 4945 1 1 7947 9416 18523 1 1 4488 7636 8652 6619 10915 12464 1 9886 11609 15517 1 5891 12019 143.0329@1.5763814 1 1 1 1 2822 1 22420 1 1 1 6297 1 1 1 1 1 1 1 1 38705 1 33020 1 1 1 1 1 4576 1 1 1 28555 1 1 1 1 1 C42 H75 N O7 S 1 72530 71413 138059 1 89968 379464 158000 1 1 96184 475090 245630 728216 207992 519708 507274 1 1 1 241205 215073 674286 70514 1 325724 93092 1 1 69072 1 338413 309631 253524 124775 246945 494465 C9 H18 O4 60657 1 5437 23395 19367 1 55441 129593 1 1 4418 4187 3900 9752 48410 21857 11751 43338 50814 1 5959 16780 11873 1 58206 50510 57157 1 1921 25800 1 2001 1949 1 1 40055 33384 C9 H9 N8 O5 13677 11214 1 12899 10341 1 14844 12760 10053 10593 12092 15753 22307 6978 11592 10465 7918 6080 6458 9043 16529 17656 1 14930 9149 1 1 11731 15753 9634 9911 17593 14806 16534 12017 12007 13078 456.0473@1.5692348 1 1 1 1 1 1 1 1 1 1 2271 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1546 1 1 1 1 1 1 942.5465@1.5819283 7082 1 5598 1 1 1 34409 10348 10539 1 13711 54953 10066 61816 10279 43907 44895 4301 1 14031 16754 18350 50980 3524 8763 5794 1 1 3674 1 9073 31627 26218 19313 8841 21840 30533 C14 H22 N2 O8 65531 32228 18888 30731 18445 45332 68613 39073 28240 35297 24710 92521 102388 29134 93842 31164 24036 30553 22897 18141 73701 61812 24487 35911 23569 51658 59961 29771 51170 13071 40762 33341 37424 65757 23749 29281 53994 C35 H5 N7 O5 1 1 4317 1 2636 1 1 1 1 1 1756 1 1 1 1 1 1 1 1 1 1 4319 1 4623 1 1 1 1 1 1 1 4280 1 1 1 1 1 C5 H5 N5 O3 621149 862619 1911165 806073 1394543 891495 1232502 708876 1368014 1028547 1065934 1427444 853847 739974 625723 763991 906321 399676 442456 1775936 1095159 1604749 649724 1379203 618933 262315 162544 736680 1134607 262630 792681 1409357 914020 872047 852578 749960 800280 C4 H4 N4 O2 81378 109720 248261 91450 182306 114158 142998 90733 155803 125897 125831 188480 106684 94695 83060 92312 109410 59600 1 227164 149714 252178 91387 182476 86556 35662 23725 92015 132472 40815 111117 186733 112256 123343 108391 111160 108788 344.1469@1.58 1 1 1 1 1 1 1 1 1 1 2724 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C10 H16 N2 O14 1 103554 345114 161408 248542 198227 226699 126151 270090 220806 226646 266193 170065 149198 99895 146085 181183 71899 94262 334232 248062 312674 126706 270015 139315 33794 17150 175576 254425 48447 216030 294064 214160 186706 193979 170764 154361 C20 H13 N14 O7 S 33570 66509 131934 65064 97833 81383 86117 48135 118188 91208 93924 1 67435 56685 30242 57042 69897 26372 31725 125494 97256 105336 47740 106315 48438 6856 1 67640 99722 12926 81461 124245 62101 59421 82072 65979 42546 798.1018@1.5812174 8450 21770 36069 19292 27236 25336 22695 11564 32071 25802 28097 7095 18737 14023 1 15321 18255 5370 9660 33209 27179 28080 13248 10978 13545 1 1 20714 28434 1 26101 34605 24215 13807 25847 17991 1 801.9949@1.582 1 1 1 1 1 1 1 1 1 1 1622 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 282.964@1.5798447 1 7399 14494 6780 8545 8121 1 1 8880 9686 10692 8627 5052 4643 1 4969 1 2714 1 14435 10989 12551 1 1 5393 1 1 1 6721 1 1 13425 1 1 1 6677 6200 C21 H9 N3 O S2 7227 7224 4387 1 1 11126 9227 1 6944 1 7515 7916 10398 8279 14567 10145 9320 11877 10203 1 9266 5618 1 5880 6786 10801 9914 8910 7559 1 11962 1 5053 8804 1 1 1 231.0204@1.5817759 1 1 1 5563 1 1 1 1 1 1 1663 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 722.2174@1.5907488 1 1 1 1 1 1 4997 1 1 6271 6732 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5294 3164 1 1 1 2625 1 1 1 1 Methitural 59192 66372 71654 41130 42893 82294 87951 53355 82014 89121 68102 93050 71402 83390 130111 79467 90315 101089 62792 53119 80851 63310 62455 68415 54816 75663 73027 72349 69602 15455 91953 45880 27102 82418 54875 45768 55187 C12 H18 N3 O13 42490 94748 279976 83652 176360 99380 141825 69043 168794 114573 127948 176082 19360 72582 38971 75386 94501 29388 32106 253144 141181 260846 56348 154096 50265 9543 1 77666 41026 10775 104238 194450 99653 31085 97507 66758 66942 Thymidine 126740 137843 128014 89422 78465 170822 170504 109859 139106 172332 129756 173834 160976 178541 251149 168800 177643 213730 195425 91147 177068 135798 132247 126267 128017 175844 184504 164162 143340 28498 203597 97369 98692 177873 117082 111256 127153 322.9575@1.591 1 1 1 1 1 1 1 1 1 1 2035 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C20 H17 N17 O3 S3 1 6498 1 1 6247 6497 9165 1 15096 1 8743 14567 1 1 10446 1 1 1 1 8370 9097 16129 2927 1 1 1 1 1 1 1 1 15420 1 36923 1 5127 26166 531.2122@1.5973476 7271 3668 1 1 15927 1 6343 1 1 16746 12091 1819 1 1 6308 1524 17434 1 9797 1 21066 15032 9334 1 1 1 1 11502 1 4818 2979 26006 16317 1 14333 13689 7406 C17 H18 N6 O2 S3 1 1 77761 17496 41255 25565 32317 14839 39432 31557 30539 35474 1 17787 34904 5147 21909 1 1 52803 37524 52497 10642 41878 1 2224 1 20569 21636 1 1 48941 1 96261 23081 18033 81403 C15 H4 N2 O3 S2 20790 16726 46618 33939 30636 37190 41300 1 43371 40213 19308 21740 17839 26528 22762 31388 1747 19415 16074 52499 43961 46640 25917 23769 18919 9866 1 29850 15405 7540 33716 54831 12659 17311 35405 29956 32430 Methylglyoxal 101080 1 85070 86343 53209 1 116899 77026 1 1 75422 1 69581 59658 89512 89982 90630 149592 1 1 1 117472 71424 1 28167 119874 93190 1 1 138369 55335 1 1 73490 57182 86784 142450 545.227@1.5848727 1 2340 1 1 5433 1 1 1 1 1 7837 1 2341 6452 4306 6991 1 1 1 1 9935 8068 1 1 1 1 1 1 1 1 3386 1 1 1 1 5374 1 473.0376@1.627028 1 1 1 1 1 21925 1 1 4967 1 9859 1 1 1 1 1 1 1 1 11638 15219 11865 14782 2465 10470 1 1 1 2255 1 1 20833 15596 1 1 1 1 Abu-His-OH 1 24028 1 1 1 1 1 1 11895 43388 20048 1 1 20516 1 1 28639 1 1 17673 1 1 19258 1 1 1 1 12030 1 1 15168 1 1 1 1 1 1 C12 H20 N3 O2 S2 1 13987 1 1 1 1 1 1 1 23004 7631 1 1 1 1 1 14176 1 1 8121 1 1 8133 1 1 1 1 1 1 1 7127 1 1 1 1 1 1 4-(2-Aminophenyl)-2,4-dioxobutanoic acid 1 86132 17126 35659 1 17165 1 1 17588 70930 34597 40845 48229 10820 72674 25331 49966 10691 14253 128597 75294 14858 20837 31584 25831 74458 6082 121747 29869 9073 28580 18372 31752 29045 1 1 55380 3-Methyldioxyindole 1 19790 5845 9520 1 1 1 1 1 20539 11601 10988 14022 4151 22104 6409 14212 1 1 38068 21363 3697 6005 8759 1 19686 1 35288 6585 1 1 5718 8150 9227 1 1 14545 Furfural diethyl acetal 69970 1 1 16016 22141 1 13584 48879 1 1 6730 1 4636 1 43006 1 9529 19014 57962 1 1 1 1 1 120198 63052 101972 1 1 14824 1 1 1 1 1 9996 11983 335.0775@1.6547477 1 2484 1 1 1 2971 1 1 1 1 2336 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2447 1 1 327.9995@1.6546181 1 1 6721 2866 3114 7233 6464 1 5268 6359 3994 7816 1 1 1 4354 3884 4033 1 1 1 6664 1 3643 3881 1 3359 1 6077 1 8690 1 3752 3132 1 3819 4814 C18 H5 N6 S2 13317 16837 17446 10002 9924 19653 12847 14596 17635 16317 14653 11445 18947 16325 22356 13779 13885 16142 13682 9071 11191 11787 12952 9035 11790 10702 17176 13336 17646 1 22884 13020 13465 17543 14267 14617 14942 C10 H14 N2 O7 64250 36481 86102 44622 51805 93652 88880 61479 78628 85748 71339 105839 84193 64787 122101 63819 71436 71626 58368 52835 88974 100281 59689 67360 54327 63140 71116 79790 83208 18989 117999 66844 65387 96138 65187 61269 81266 2''-Deoxyuridine 165475 213217 239440 136532 139222 252614 240178 178887 220183 230553 201445 275041 243657 190455 271742 186645 211461 215005 180840 135578 236183 250064 172001 180839 153247 162826 197430 229192 234748 61234 329151 174816 193495 232118 188986 179834 193360 388.916@1.6573987 1 1 1 1 1 1 3402 1 1 1 2079 1 1 1 1 1 1 1 1 1 1 1 2317 1825 1 1 1 1 1 1 1 1 2211 1 1 1 3368 C8 H11 N O4 10414 11020 13071 5410 1 9556 11327 8323 10905 9656 7840 14693 10385 8497 13388 6287 8697 1 7145 5758 9911 10419 7188 8735 6248 1 8955 1 9389 1 14348 8138 7161 12233 7441 1 10058 C10 H9 N7 O4 7408 11303 11656 10410 9330 17391 11708 10452 11680 17310 13599 12598 12716 12346 13480 12153 15550 13092 10235 9067 14982 14483 12954 11424 10797 1 8559 12842 12474 1 15369 9785 11660 11934 12783 1 11449 C26 H7 O2 S 4438 1 1 1 1 5572 5705 4623 5226 1 4698 1 7416 6823 8570 1 1 4737 1 1 1 5889 1 3006 4928 3576 1 6516 7449 1 8413 1 4535 5957 4219 1 4333 337.0629@1.671646 1 1 1 1 1 1 1 1 1 2930 1944 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 88.0526@1.647081 1 12251 3040 1 5519 1 1 1 1 5431 20605 1 9169 24065 1 1 1 1 9501 1 1 1 1 1 2213 49921 7096 1 1 1 1 1 1 1 1 1 1 Glutaric acid 59258 51166 1 53144 1 38331 48687 42400 25831 87671 59093 32435 28963 53218 37410 34119 42362 21734 27723 112207 60753 36020 1 62920 37055 117432 38458 31926 30686 1 1 1 19779 1 1 1 37623 272.9698@1.675 1 1 1 1 1 1 1 1 1 1 3271 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C26 H46 O2 S2 18267 48276 1 10073 39997 50906 9599 1 20406 39913 12306 1 45882 7185 5996 1 12390 10382 80715 279083 252682 21959 1 1 3646 15234 7389 25425 103498 6199 15770 24357 14138 1 1 1 12079 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid - 1.6919683 24055 65426 1 12390 55359 67620 11265 1 28915 53865 17845 1 60098 9237 10333 7929 16242 9862 114933 549583 539618 32956 1 73241 1 23324 12450 43886 165118 8573 21610 32909 19159 4135 1 1 18192 C24 H11 N O 11206 4684 10387 1 1 7764 11085 1 5972 4689 4124 1 7738 5171 10148 7626 6610 1 1 7869 7900 10280 1 5399 6179 8228 1 1 7321 1 1 5322 5008 1 6495 4904 1 93.0579@1.7131974 1 1 1 1 7216 1 1 1 1 3679 6307 1 1 1 1 1 1 12011 16779 1 1 1 1 1 1 20151 38417 1 1 1 1 1 1 1 1 1 1 C21 H9 N3 O2 S2 11184 5621 11491 1 11441 7338 9556 4695 1 5645 4486 6283 7218 6072 10781 1 9150 3431 3431 6283 6805 13605 5215 1 7933 7068 1 6234 8843 1 8133 6996 1 1 6881 3790 1 542.229@1.7125857 6150 1 8180 1953 5788 4281 5828 1 1 1 1784 4075 1 1 6037 3113 1 1 1 3740 4495 9542 1 3589 1 4383 1 1 1 1 5212 1 1 1 2248 2247 1 165.0428@1.71147 23962 23036 1 1 37412 27292 1 26812 1 18656 40172 1 1 1 20403 26290 52379 65060 80824 1 1 1 24902 1 10106 123240 194917 27033 1 1 24204 1 1 1 1 1 15575 C20 H7 N3 O2 S2 30798 12613 31359 14828 29395 24252 29202 15119 15000 15974 15360 22449 25584 17126 30924 29180 21885 11805 9312 18329 19706 36854 15953 17969 20436 25234 19001 15093 22139 1 24440 19354 19041 16123 22004 16648 10679 3,4-Dihydroxypyridine 15591 6783 18312 1 14126 11205 1 5271 8527 7349 7556 10467 12333 1 12434 11614 8630 1 1 1 9510 17456 1 7412 1 11379 8994 5853 10102 1 10344 1 1 1 1 1 6487 C24 H8 O 10058 3883 10011 1 9676 9630 9477 5157 5756 4598 4794 9539 8393 5677 11759 9427 6588 1 3562 5581 7491 14376 1 6388 6983 9791 5880 4942 6650 1 10047 1 5223 5540 7894 5976 1 C9 H13 N3 O9 68854 32494 70047 35175 67537 59831 62764 35795 36809 37637 32567 53573 57428 37953 66694 64340 51789 26832 23482 54883 56632 89058 40050 44526 47619 53059 38160 34713 55190 13205 54180 44550 40272 34006 52182 40233 26048 Uridine 558533 245071 618419 236483 523215 408652 482458 265319 282141 270084 229892 411657 413477 272439 488057 447852 352972 178810 157888 388125 401492 696069 252883 329276 318495 432666 324473 219558 388902 67821 383049 303246 282530 249634 343828 268864 189577 C11 H18 N2 O3 S2 36120 13074 1 14844 37917 28088 32615 17397 18754 15530 14682 28960 25254 16333 34271 31364 21984 1 9104 27310 25838 55480 18064 24708 21806 27364 24500 15738 22118 1 25992 21028 15491 16199 23325 16853 11972 Ingenol 3,20-dibenzoate 19003 8371 23786 6743 16897 12402 16605 7643 9927 10239 7673 15169 13803 8835 15467 13663 11639 4143 1 14579 13469 26919 1 13465 11716 16386 11548 8106 14431 1 13194 10687 9758 7509 10320 8421 5561 C27 H54 N O2 S5 11050 4104 11750 1 10329 7092 8950 4759 5815 4207 3031 8149 8159 2911 9044 8252 5850 1 1 9303 9380 15148 1 6740 5389 8468 6200 5026 8438 1 8405 5998 5463 3784 1 4569 1 190.0654@1.7203442 1 1 17731 1 1 1 1 1 1 9315 5088 1 1 1 1 1 1 1 1 8360 1 1 1 1 5221 23355 1 1 4871 1 1 1 1 1 1 1 1 344.1037@1.7162412 6863 3092 9029 1 5885 4182 1 1 1 1 3042 3785 6123 1 1 1 1 1 1 1 5778 1 1 3759 2840 9409 1 1768 4366 1 1 3197 2600 2614 3608 1 1 88.0525@1.7014173 1 1 1 1 1 1 1 1 1 32134 5364 1 1 1 1 1 1 1 1 1 1 1 1 1 3983 1 1 1 1 1 1 10740 1 5169 1 1 1 C5 H13 N5 O S 12732 9127 18080 6945 9109 1 1 1 10495 8537 7973 5642 14788 1 1 1 1 1 4387 7404 12499 11646 1 12903 3170 1 7758 1 8547 1 5725 8385 6649 6832 7174 4991 1 C6 H14 N3 O2 S 57859 34212 76846 34283 33343 23979 27955 30748 47177 37261 34812 23856 62047 1 25299 1 15521 20306 15774 35541 51012 48706 13656 55569 17141 95844 27569 21700 39252 8410 25996 37416 26499 28446 28459 17679 31668 250.086@1.7228279 1 5002 20245 7021 12315 1 1 6164 1 1 9063 8031 8957 1 9923 1 7687 1 1 1 12165 13683 5461 10241 1 18278 23666 5678 13817 1 5903 11197 8195 1 5788 4793 7149 C11 H24 S3 6609 3974 14893 1 5230 4242 7435 10601 13754 6194 14598 3781 1 7562 4389 4370 7155 5873 1 5511 8989 7034 4005 4421 1 1 10928 4179 7008 1 9992 3459 1 1 14060 1 1 186.1256@1.7231216 1 1 1 1 1 1 1 1 1 2587 2247 4594 4392 1 1 1 1 1 1 1 5885 1 1 1 1 1 1 1 1 1 1 1 1 1 2288 1 1 Luciduline 1 5336 5468 6445 5502 10179 6774 1 7061 7033 8016 6572 11111 5052 5051 6931 3030 10310 7963 1 1 5274 9672 9723 5918 8404 6723 1 10919 7258 9187 6028 6709 5184 14339 5937 1 405.0019@1.7674024 1 1 1 1 1 1 1 1 1 1 1682 1 1 1 1 1 1 1 1 1 3663 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Fampridine 1 27984 1 18859 14322 24272 164702 14786 17688 14187 19442 21395 13493 17584 15252 1 27687 33841 15484 1 10381 12271 68834 14608 19284 44881 23885 15261 22612 13840 27529 1 11346 31603 11755 12497 21528 Nicotinamide N-oxide 1 40947 16742 27575 24558 33810 229283 27162 22731 17677 23995 30114 18391 31716 22034 1 32017 50426 21617 1 1 18068 91539 20622 28441 60633 30082 17941 35637 28765 43810 13021 1 33807 17100 18228 30598 186.1255@1.8077803 1 2717 1 1 1 1 1 1 1 1 1469 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2152 1 1 1 1 1 1 1 1 1 765.5558@1.8055893 16729 1 14718 1 7641 1 29050 17907 1 1 19663 24688 19358 81681 42208 84870 1 27512 1 32844 21738 43281 1 5576 1 1 1 1 14114 10685 24513 56020 1 55866 12924 31963 1 320.1296@1.8449283 1 1 1 1 1 1 1 1 1 3785 3201 1 1 1 1 1 1 1 1 2342 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5,6-Dihydrouridine 33665 60923 41584 46175 32280 56257 42635 27334 40283 51174 37935 48258 77674 39499 30626 23418 32563 37587 24519 20486 65910 37847 26545 63923 16508 98475 86101 53788 57510 28667 49901 33773 53505 34391 22647 24746 38397 edetate 7532 12735 9442 12106 8091 13906 10086 6580 9586 12250 10598 15984 18722 10208 1 1 7858 9887 1 5529 13338 9941 8858 12882 5612 24005 19268 12225 13591 1 11889 8918 11467 1 1 5819 8748 140.0089@1.8523613 1 1 1 1 1 1 1 1 8379 1 6504 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1906 1 1 1 1 1 1 1 1 243.0562@1.8767109 1 1 1 1 1 1 1 1 1 5620 2324 1 5680 1 1 1 9020 3700 1 1 1 1 1 1 1 1 23067 1 1 1 1 1 1 1 1 1 1 C14 H10 O3 S 23679 5000 1 15173 10784 1 7585 1 21860 25399 12634 7094 1 1 9554 1 1 1 6574 46934 11431 13863 1 6636 5517 16127 12025 1 6084 1 8315 1 9008 1 1 1 1 200.9496@1.8635315 1 1 1 29837 1 1 1 15933 1 1 12562 6516 12539 1 1 23310 1 1 1 34309 1 1 1 1 15041 1 1 12279 1 1 1 1 1 1 25675 15565 21761 C6 H2 O7 S 61542 21266 25837 55096 39851 39049 39070 21705 40574 82257 35233 36896 1 20290 35487 24959 28635 1 23941 163513 43600 43224 1 20709 18653 55173 51671 16256 23661 1 25619 18184 26452 1 15509 1 28544 258.9532@1.856 1 1 1 1 1 1 1 1 1 1 10789 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 470.2196@1.8660761 1 6939 1 1 1 1 1 21336 1 8535 10162 4813 1 1 1 1 1 1 12082 1 1 1 1 5082 6505 1 1 9317 6517 22641 1 1 12616 1 1 1 1 Kanamycin 25375 12801 25559 24492 13246 31243 28828 25546 12336 1 9300 5347 29481 27585 27841 25737 28177 28149 23674 25544 27716 31305 23628 1 7500 27990 12378 1 29732 14710 25253 30559 25540 12784 29580 1 27048 PA(20:2(11Z,14Z)/0:0) 15251 3924 7005 12226 8925 21463 16522 1 1 1 7615 17074 18525 18214 17596 15239 18138 17192 14397 15907 17922 18199 11664 7392 1 12749 20382 1 1 11887 16368 19724 8791 1 15811 1 17012 789.9812@1.8724024 12586 1 1 1 1 1 1 1 1 1 3490 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C41 H69 N8 O2 S 388983 323911 118233 235010 82675 141740 620055 259031 240272 511090 301559 1046836 509823 1309158 364991 816320 857167 275004 282847 358832 375969 346123 1175162 237677 666688 551073 152779 402109 247565 175418 218466 514564 505170 466372 186768 419776 856047 1039.028@1.8697084 9232 1 2865 4438 15940 4832 4528 1 15810 24538 21298 5679 1 2428 1 2276 1 1 1 20436 7736 1 1 3152 1926 16048 7408 4739 1 1 1 3187 1 3357 1 1 1 C9 H7 N4 O2 S3 11919 7880 17614 13411 5884 18754 15894 12773 25567 22914 6368 12797 10268 18907 16506 16725 18830 16204 10672 8009 10820 14141 15714 1 13753 20732 19009 20547 11325 11031 20161 21912 14988 11512 18049 14378 15254 Succinic acid 520447 242846 269508 339272 405187 409452 336151 220296 852893 885921 490417 376494 290768 198597 306748 221075 251370 204475 227655 1429284 437377 510308 115087 311269 115561 677605 456651 264830 264954 63235 354454 227273 242219 218974 206305 135541 260015 Propionic acid 154999 78727 85128 102588 107079 120452 102114 64484 259836 271612 145520 112778 78127 53980 91288 72117 70753 53326 58312 376236 130006 140967 14343 77708 58620 199126 139608 72760 70954 6499 103652 65031 73345 59393 59520 35199 81077 917.5507@1.8724111 1 4368 1 1 1 1 5814 1 1 6667 4278 15273 5682 20356 1 10742 12730 1 1 1 1 3768 15433 1 5607 1 1 4961 1 1 1 6009 5264 7084 1 4344 11131 272.9703@1.87 1 1 1 1 1 1 1 1 1 1 7557 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.0523@1.8709416 10831 1 1 1 1 1 1 1 14353 15145 9428 1 7823 5803 1 5046 1 5327 5105 1 1 1 1 1 1 1 10384 4383 6235 1 1 1 1 1 1 1 1 141.0179@1.8823086 1 8558 11296 1 1 1 1 1 9781 9858 10451 11100 1 1 1 1 7076 5423 1 1 7066 7583 6106 1 6831 10418 9606 1 6828 1 7426 8983 1 7544 7321 1 1 C26 H16 N15 O10 1 10977 9597 4391 6252 9412 4566 4348 15228 14693 12124 8723 7371 1 9407 5505 8056 7178 2210 1 1 1 6038 4022 1 13756 13255 15569 1 1 11710 11675 5442 10218 10163 6151 6214 344.9764@1.879 1 1 1 1 1 1 1 1 1 1 1586 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C18 H22 N4 O12 S 17694 35193 35397 19007 25095 32506 20883 20508 60577 47547 45136 31571 27525 35376 30300 23763 31289 26076 10816 1 7069 25516 24064 21369 15813 49508 45401 54561 11873 7847 41610 37149 20330 36914 39914 25728 24952 C3 H2 N2 O2 79782 121217 144222 103077 129452 117648 115584 69487 189831 213889 138446 118102 106851 126756 113527 93672 113121 93965 68901 87514 129664 107045 88628 109616 70351 153376 136193 136173 75399 41942 116355 125400 84179 108591 114275 84916 102686 Allantoin 461784 668760 760335 463414 754848 746963 568581 522089 1066219 871493 785570 707572 665622 704690 699188 561523 687623 587335 430645 546359 634862 745621 597601 731305 464022 1123044 949555 1013141 528465 305046 843162 833938 456335 710506 452023 582320 664686 223.0326@1.8816458 1 1 1 1 1 1 1 1 4133 1 4330 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4232 1 1 1 1 1 1 1 1 1 1 1 C9 H14 N4 O10 62818 126541 129343 71382 106782 120772 79482 78808 222134 162512 147414 121418 103697 133458 107531 83206 110421 94087 46690 23645 45870 88385 83719 83575 57287 175595 156725 170038 58642 32969 126119 130442 69061 116808 120978 83153 93757 C20 H N O5 S 4434 8160 7653 4591 6022 1 1 1 6625 1 8165 6945 6097 9322 1 1 7969 7496 1 1 1 4948 1 1 1 7586 9441 1 1 1 7371 6651 5347 1 8114 3596 4646 C3 H5 N3 O2 1 226129 262140 154551 217060 231587 180347 148730 352309 263874 255340 230007 193995 234766 212189 172431 200506 172957 123211 171894 199703 202740 165981 203480 143831 347512 274130 282230 144523 85925 243394 252960 161557 213467 210153 165217 193530 C28 H54 O7 S2 22574 13446 31424 1 110112 23043 7952 1 8119 13719 8781 6236 23044 1 1 1 1 1 57189 654483 399141 26271 1 117466 1 23377 11904 9202 86690 1 1 14011 1 1 1 1 11093 C34 H44 N4 O3 S 8493 6563 13847 1 39013 10701 3554 1 3125 6773 3132 1 9734 1 1 1 1 1 19922 77351 85926 11580 1 42797 1 9672 1 5126 30231 1 1630 6500 1 1 1 1 1 200.949@1.8780147 12682 11661 9737 1 10956 1 11718 1 8965 1 16658 1 9724 17759 9098 1 13473 1 1 1 13139 1 1 1 1 1 14672 1 1 1 1 11309 1 8371 1 1 1 470.2191@1.8887267 1 1 24568 21542 1 15770 24081 1 1 1 16714 19938 1 25675 1 21164 29544 22644 1 18825 22266 19217 19451 20063 18507 29936 30392 21930 1 1 23247 26383 1 1 25844 21845 23156 789.9817@1.9191725 1 10404 1 1 7685 11821 1 1 1 1 8429 1 1 1 11374 10424 11427 1 1 1 12116 11101 1 1 1 12693 1 1 1 1 1 12021 8830 1 8531 1 1 359.14@1.9049325 1 1 1 1898 1 1 1 1 2173 1 6012 1 1 16389 1 1 1 1 1 1 1 1 1 1 1 1 1 6867 1 1 12860 1 6555 27063 1 1 1 434.1205@1.9308735 1 1 13758 1 12149 14543 1 1 1 21844 22618 1 1 13278 1 8074 14752 6931 7832 20005 1 1 1 1 1 1 16386 11301 6863 1 15088 7451 1 1 1 1 1 2-Methylbutyrylglycine 25560 63311 1 49289 8405 5939 36138 30765 4051 64125 52775 47325 81886 5055 32846 35015 43773 1 7867 70224 34273 9895 14177 67294 39831 85151 12045 56027 26065 15077 5605 13925 30867 33368 8449 57556 141384 119.0309@1.941 1 1 1 1 1 1 1 1 1 1 1543 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 117.079@1.9408469 1 1 1 1 1 1 1 1 1 1 1649 1 2494 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4623 C9 H20 O3 S2 1 17987 18212 13508 16622 23529 1 1 16660 23376 20567 1 12883 16436 12770 13126 17233 15743 16473 15693 13516 17950 1 26730 12803 25628 17264 1 12794 1 22223 16108 11067 18884 1 1 12133 190.059@2.0014842 1 10940 1 1 1 23217 13027 1 1 14759 8701 1 1 14073 1 1 7489 1 1 17047 1 1 1 8175 1 1 1 30518 1 1 1 8431 1 1 1 1 1 338.9667@2.014463 1 1 1 24955 18055 1 1 1 6083 1 14658 1 30138 25363 28628 43841 44464 1 1 1 29405 1 36522 1 39155 46449 63142 1 1 1 1 1 34010 37757 32280 1 1 Xanthine 28903 811039 1 586074 839812 1 1 1 484759 1 326713 1 800320 481558 665495 1481693 1386222 1 1 1 667711 1 1131176 1 1525948 1489350 3618096 1 1 34493 34233 1 1013057 1132022 1014496 16314 1 464.2086@2.0178967 1 21813 1 16592 24723 1 1 1 14504 1 11427 1 23653 13605 19710 41634 40924 1 1 1 19461 1 32326 1 44977 43827 81929 1 1 1 1 1 25322 29793 28340 1 1 326.0485@2.0168436 1 15427 1 8399 1 1 1 1 4764 1 2785 1 14085 1 7988 34578 29773 1 1 1 9453 1 23602 1 33793 31072 91172 1 1 1 1 1 19940 24657 21860 1 1 492.2397@2.0178406 1 12693 1 9001 15365 1 1 1 9072 1 5760 1 16426 8142 13472 26313 25364 1 1 1 11627 1 18671 1 26380 22492 56620 1 1 1 1 1 16780 19153 17210 1 1 352.9826@2.0156877 1 10689 1 8990 1 1 1 1 1 1 5104 1 10458 7124 9257 1 13819 1 1 1 8382 1 12223 1 1 12541 20689 1 1 1 1 1 5998 12357 9852 1 1 478.2241@2.0174513 1 24098 1 18190 27670 1 1 1 14772 1 11258 1 26372 15096 21474 44426 41321 1 1 1 21027 1 34949 1 45734 45981 89525 1 1 1 1 1 29067 34118 30723 1 1 109.0277@2.0176592 1 19998 1 14715 1 1 1 1 12471 1 7690 1 1 13050 16698 39706 31287 1 1 1 1 1 26129 1 39845 40737 94259 1 1 1 1 1 22353 26678 26082 1 1 250.0286@2.062151 1 1 12931 1 7598 1 26965 1 15322 1 20716 10527 1 9975 1 15692 1 29923 1 1 1 1 21290 1 21409 1 21582 1 1 1 1 1 15006 1 1 35923 1 207.0255@2.063 1 1 1 1 1 1 1 1 1 1 2210 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 220.0353@2.054111 1 1 1 1 1 1 1 1 1 1 8071 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2783 1 1 1 1 218.0219@2.1101243 1 1 1 16061 17603 23049 22650 1 1 1 24501 1 20112 1 1 1 1 1 1 1 1 21520 1 14120 1 22585 20632 1 20406 1 1 1 1 1 1 1 21406 334.1013@2.107 1 1 1 1 1 1 1 1 1 1 2612 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 232.039@2.1058323 1 1 8616 1 1 13920 1 5397 2584 13018 14072 1 1 10141 1 7691 1 9640 1 1 9520 1 1 1 1 16456 1 1 1 1 1 1 7150 5170 8163 1 1 391.9498@2.1124942 1 1 1 1 1 1 1 1 1 1 3247 1 1 1 1 1 1 4398 1 1 1 1 1 1 2984 2720 3434 1 1 1 1 1 1 1 1 1 1 DCI 13482 1 35930 12776 19817 1 1 1 36561 16416 30587 18465 25689 7273 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5051 4221 1 1 1 1 9196 1 1 1 1 1 5879 1 1 1 1 1 1 1 3585 9937 19855 6614 1 1 5550 1 2216 1 1 1 1 Decursinol 56326 22878 4038 23415 49522 86762 68016 45484 73135 66805 131236 39880 4421 67025 78819 96634 74305 137409 2457 26344 46759 86500 90389 29813 77537 99509 114712 73069 53079 1 82264 36210 1931 80323 82316 75564 1 323.07@2.1307478 1 1 1 1 1 3752 1 1 2025 1 3514 1 1 1 1 1 1 1 1 1 1 1 3381 1 1 1 4399 3662 1 1 4367 1 1962 2271 1 1 1 C10 H2 N4 S 4503 1 1 1 1 1 7274 1 1 1 11341 1 1 1 1 1 1 13045 1 1 1 8442 6522 1 11593 1 10444 1 1 1 1 1 1 1 12672 13068 1 3,5-Dihydroxy-1,4-naphthoquinone 17494 1 14021 7206 14305 13126 1 14418 9202 7614 14496 9378 8581 10786 15563 9275 10681 12837 15747 4374 11957 18205 10259 8213 14337 10482 11796 8056 14092 1 8467 5100 6764 1 16026 12140 8841 C10 H7 N2 O3 38276 46771 145170 41219 1 79159 65274 31882 136053 76682 99302 55657 1 33247 67249 1 43503 51202 35617 46616 28908 199285 37202 24074 94411 215448 157484 29615 39251 1 36157 1 1 65030 45195 53731 79894 368.2281@2.1162658 1 1 1 1 1 2362 3141 2873 1 2486 2187 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3124 1 1 2407 1 1 1 1 1 1 286.9798@2.1147723 1 1 2916 1 1 7635 1 1 1 1 7191 1 1 1 1 6386 1 5389 2646 1 1 3777 1 1 6406 3862 5556 1 1 1795 4495 1 1 1 6656 7385 1 C4 H2 O3 S2 56254 1 44992 39066 55326 52835 45354 49549 40041 49434 48357 39279 40758 49649 50488 62142 55980 55991 53351 42755 55182 47406 46384 43363 51252 52652 52478 52043 52644 1 56163 47380 44744 45956 50536 53079 38815 346.9469@2.1145513 1 1 1 1 1 3572 1 1 1 1 4172 1 2410 1 1 1 1 1 2908 1 1 1 1 1 3953 1 1 1 1 1 1 1 1 1 5180 3601 1 Debromohymenialdisine 32618 12612 37039 15251 27499 51063 42487 27711 45370 40982 75306 20181 54197 34955 48048 61620 41580 87188 31151 18067 28138 58891 59454 21929 50734 67449 63357 1783 26805 1 55704 26747 22240 1650 51651 48256 39013 280.9233@2.1137667 1 1 1 1 1 1 1 4345 1 1 2570 1 1 1 1 1 1 1 1 1 1 1 1 1 3028 1 3332 1 1 1 4873 1 1 1 3790 1 1 C10 H18 N3 O2 S2 1 1 59037 1 1 18615 1 14661 34360 1 20428 16653 1 20246 22351 28719 1 59445 10800 1 1 37179 31924 17528 34638 1 31350 1 20359 1 15990 1 27332 41559 15861 20045 1 C12 H3 Cl N5 O2 S2 3889 1 1 1 1 6409 5832 1 1 1 6830 3190 5283 6523 3777 1 3684 6758 1 1 1 1 1 1 6494 4942 1 4058 1 1 6879 1 3152 1 7778 7805 6235 342.0204@2.1155643 1 1 1 1 1 1 5766 1 1 1 6021 1 1 1 1 1 1 13066 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8480 1 1 218.0428@2.1284142 1 1 1 12496 14286 43029 54872 1 1 1 74664 1 1 1 1 1 1 6517 1 1 1 37489 1 1 1 45088 67013 1 1 1 1 1 1 1 1 1 40274 165.9917@2.1146817 6253 1 1 1 1 1 8646 1 1 1 18227 1 1 11411 1 1 1 1 1 1 1 1 1 1 13035 1 1 1 1 1 1 1 1 1 22274 1 1 219.0389@2.1083672 63674 1 1 23013 27012 81786 1 1 57232 26067 150641 16720 71035 1 56876 1 1 1 48169 1 27423 70021 1 7144 154495 1 1 19663 15574 1 45468 1 3124 20892 2588 1 1 343.2089@2.1149898 1 1 1 1 1 1 1 1 1 1 2757 1 1 3866 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 225.9584@2.1229742 1 1 3184 1 1 7453 1 4005 5707 4620 9331 2500 1 5444 1 4778 8440 1 1 1 1 1 1 1 7664 5416 7562 1 1 1 1 1894 1 2974 1 7964 1 416.2649@2.1156573 1 1 1 1 1 6701 1 1 1 1 5884 1 1 5403 1 5483 1 1 5139 1 1 4649 1 1 5272 1 7601 1 1 1 4499 1 1 1 1 1 1 205.95@2.1146677 1 1 28156 1 1 13073 12604 14188 10330 29418 13873 1 23706 15161 1 1 1 1 13991 1 1 28096 13877 1 14908 14226 14523 9817 1 1 10275 1 1 1 12320 1 10707 340.0289@2.1165583 1 1 1 1 1 1 1 1 1 1 8694 1 1 1 1 1 1 1 2119 1 1 1 1 1 1 1 1 2593 1 1 1 1 1 1 1 1 1 278.011@2.113 1 1 1 1 1 1 1 1 1 1 2610 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 313.9723@2.1148024 6164 1 4487 1 4130 10654 10477 1 6761 1 13562 1 10357 8389 5498 9947 5572 14913 1 1 3008 1 8035 1 12346 1 12814 4100 1 3251 6244 1 1 1 16996 14384 1 C5 H15 Cl2 N4 O3 S 3264 5226 1 1 7884 1 1 1 1 1 7086 1 1 1 1 1 1 1 2728 3447 1 1 1 1 5122 1 1 2989 1 1 3871 1 3090 4149 1 1 1 280.1713@2.1190403 1 1 1 1 1 1 1 1 1 6655 3672 1 1 1 1 1 1 1 1 1 1 1 3390 1 1 5211 5599 1 1 1 1 4879 1 1 4113 1 1 341.023@2.1151662 1 1 1 1 1 1 8236 1 1 1 5985 1 2690 1 1 1 1 7327 1 1 1 1 1 1 16534 1 1 1 1 1 1 1 1 1 1 1 1 C11 H11 Cl N5 O2 6863 9731 12184 1 11984 17761 26610 8401 7328 19859 18373 2552 6689 1 1 16996 1 46937 8935 9090 8112 11307 31819 4864 1 21931 20660 22478 6877 1 23078 10936 3818 14874 52884 50087 1 C15 H7 Cl N2 O3 1 1 13259 1 5966 20358 21085 1 9220 1 24663 2325 11476 20646 1 19059 12157 1 8691 1 1 14544 19328 1 28201 18927 24948 1 2203 1 11433 1 5112 9469 1 30989 1 6-Nitrochrysene 1 2321 1 1 3629 1 1 1 2732 4621 2654 1 1 6241 1 5580 1 1 2437 1 1 1 1 1 4882 1 5913 3704 2150 1 4048 1 1 1 1 1 1 Lauryl hydrogen sulfate - 2.119083 35658 49454 44339 26679 50026 51097 41539 43874 40231 50967 45948 32521 33538 57160 33908 46308 50427 42715 61249 46625 49712 42828 39648 61603 43540 62261 56174 56037 69192 1 52923 47765 29971 36929 40362 40613 29683 297.0164@2.1169727 1 1 1 1 6000 1 1 1 9091 1 20033 1 11233 1 1 1 1 1 9869 1 1 10549 1 1 22061 1 24529 4763 1 7262 9441 1 1 3527 1 1 1 C7 H4 N6 O3 55136 1 56464 18268 35492 77922 101607 40120 58526 37630 138006 14349 65539 50143 55127 81934 53933 160454 51380 1 29034 75189 95960 13527 150667 93370 140509 30628 19050 1 51987 17023 36192 36531 169052 187725 74439 262.0541@2.1138468 1 1 1 1 1 17182 1 1 1 6912 26942 1 1 1 1 1 10525 1 1 1 1 1 1 1 31290 1 29787 1 1 1 1 1 1 1 1 1 18884 330.9868@2.1167428 1 1 1 1 2382 9525 1 1 1 1 3209 1 1 10660 1 2732 1 12978 1 1 1 1 1 1 1 8024 11261 1 1 1 2601 1 1 1 1 12470 1 264.0425@2.1214397 1 1 2889 12091 1 1 47936 1 9944 1 59097 1 25872 1 7112 1 1 74307 7825 1 14010 1 18359 1 70172 17953 1 2138 1 3440 1 1 1 4280 51050 56115 34799 352.19@2.1194673 1 1 1 1 1 1 1 1 1 3667 3033 1 1 2189 1 1 1 2426 3731 5048 1 1 1 1 1 1 1 1 2202 1 1 1 1 1 1 1 1 C9 H5 N2 O6 4090 11954 18638 5593 12343 8945 1 1 10224 1 10006 1 5344 1 1 6300 1 1 4048 10143 4532 15073 1 1 9358 1 15653 6073 4954 1 7005 1 5224 7837 1 1 1 415.2621@2.1188934 1 1 1 1 2477 1 1 1 1 1 3854 1 1 1 1 1 1 1 2918 1 1 1 1 1 3528 1 1 1 1 1 2955 1 1 1 1 1 1 160.9469@2.1183438 1 1 1 1 1 1 1 1 15128 14183 11752 1 1 1 1 1 1 1 11158 1 1 10679 12276 10366 1 12398 1 1 1 1 12672 1 1 1 10583 1 1 356.9819@2.114 1 1 1 1 1 1 1 1 1 1 8590 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 312.9756@2.116804 1 1 1 1 3459 1 6885 1 1 1 8733 1 1 1 1 5343 5448 1 5476 1 1 1 1 1 8838 1 1 4253 2128 1 4673 1 2728 1 1 1 1 308.2013@2.1199577 9123 1 1 1 1 1 1 1 1 2825 3129 1 1951 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2555 1 1 1 2151 1 1 1 1 170.0059@2.1167126 1 1 1 1 8699 1 1 1 1 1 8903 1 1 8678 1 1 10224 1 1 1 1 1 9431 1 17765 10488 13383 17084 1 1 1 1 1 1 18942 1 1 C17 H28 O3 S - 2.1176393 268745 318834 302618 119460 399213 383439 310395 328350 261329 397501 377172 156730 209690 411389 238329 334349 369289 329257 307687 291555 198124 279729 288493 208030 335265 391956 405260 373987 222603 1 409464 305411 178219 252457 355217 305443 164828 355.9883@2.1158218 1 1 1 1 1 1 1 1 1 1 2255 1 1 1 1 1 1 1 1 1 1 1 1 1 1760 1 1 1 1 1 1 1 1 1 1 1 1 253.0093@2.117331 1 1 1 1 8901 1 18823 1 11998 8916 28171 3868 10723 1 1 17810 1 1 12729 1 1 1 1 1 26695 1 1 9159 4151 1 15218 1 6490 1 1 1 13158 C6 H12 N3 O S3 9232 34803 47084 1 39988 25620 16264 13280 30727 1 27769 8243 13445 16977 16029 15722 14124 8651 7925 1 1 35632 7711 7128 22918 63313 46613 14836 9919 1 17354 9250 9764 19439 15261 11388 10282 2-Naphthaleneacetic acid, 6-(sulfooxy)- 1 6218 15466 1 11263 7105 5223 1 12126 1 7553 3031 1 1 1 1 1 1 1 5276 1 12612 1 1 8860 24294 18401 3768 1 1 4148 1 3871 1 1 1 1 C19 H32 O3 S - 2.117584 147170 180288 168208 79386 225831 217723 167071 192267 143764 232681 224538 85375 125620 247696 139229 197562 207565 190626 181609 176088 120866 160294 167580 124721 202260 262973 257325 231211 131514 1 251884 182221 99008 155793 221562 193313 104154 260.0652@2.1166666 4361 1 7202 1 1 6188 1 4366 4584 1 10167 1 4538 1 1 1 5466 1 1 1 1 6217 1 1 10514 9532 1 3318 2334 1 4865 1 1 1 1 1 1 C10 H9 N2 O 1 8309 4735 1 14452 1 3127 1 10027 7448 13863 1 3238 19374 1 1 15515 1 1 1 1 1 1 1 1 8097 1 1 9604 1 14456 1 1 1 1 1 1 275.0842@2.1158767 11804 1 23790 6873 11475 14489 12958 10731 16151 12509 16820 10537 14840 1 14900 24947 13704 33595 1 1 6244 33604 24917 1 32303 25045 26070 7977 10603 1 10756 1 11171 20676 1 14920 1 261.0601@2.1169605 1 1 7336 1 5801 12913 14657 1 10095 5454 22866 1 9092 1 1 1 8828 1 8804 1 4141 1 1 1 20121 1 1 5478 2903 1 8130 1 1 4072 1 1 9542 296.0228@2.1170716 1 1 1 1 1 1 1 1 5474 1 11075 1 1 1 1 1 1 13781 5126 1 1 1 1 1 11283 1 10725 1 1 1 8017 1 1 1 1 1 1 C18 H30 O3 S - 2.117667 245512 311277 272684 124878 370377 367882 292118 320080 250227 385312 363391 144093 210796 408714 225875 340220 350404 326084 322058 301924 202655 279004 285360 219076 350040 432314 423967 400361 234850 1 443101 319162 173945 265282 370687 320255 197052 362.2123@2.1147077 1 2612 10417 1 8720 1 1 1 3702 1 5244 1 12520 7114 1 13057 3996 1 1 1 1 1 1 7635 1 15729 1 1 1 1 1 1 1 5166 5420 1 1 C26 H40 N2 O4 1 1 7725 1 4839 1 1 1 3680 7332 5011 1 1 1 1 5728 1 1 3981 1 1 1 4151 2370 4776 8237 7487 1 2280 1 4165 1 1 5155 6455 5678 1 C16 H26 O3 S - 2.1177502 90605 100965 104819 44319 138580 136093 101604 115926 89511 140492 135669 53581 71313 150721 79828 116265 129417 113550 111344 101276 72829 96600 96272 81568 123328 152608 148219 144254 85515 1 153540 112950 62888 96679 129251 110290 65315 332.0397@2.1161659 1 1 1 1 1 1 1 1 1 4305 3058 1 1 2639 1 1 1 1 1 1 1 1 1 1 1 4681 1 4519 1 1 1 1 1 2474 1 1 1 781.5516@2.1198502 17249 1 1 1 1 1 17155 11924 1 1 4155 1 1 7924 21222 15345 5015 1 1 1 1 4974 6207 1 17572 20690 1 1 1 1 1 1 1 2763 1 4249 16582 80.9646@2.1242774 62757 32937 58419 27713 80788 73417 1 1 37764 38913 40016 1 25424 1 1 1 50593 29151 37487 1 1 31095 1 32517 86479 1 39164 122666 93393 1 1 56916 15973 44078 79769 69149 1 252.0145@2.117662 1 1 1 1 3826 7526 1 1 3995 1 11372 1 1 1 1 1 5205 1 4503 1 1 1 1 1 10278 1 1 1 1 1 5569 1 1 1 13760 1 1 C14 H15 N2 O3 6249 1 1 1 1 1 1 4580 1 6777 2832 1 1 1 4021 1 2659 4466 1 1 1 1 1 1 15019 6830 11885 1 1 1 1 1 1 1 1 1 1 279.0061@2.1182733 1 1 1 1 1 1 1 1 1 1 4224 1 1 1 1 1 1 1 1 1 1 1 1 1 6036 1 1 1740 1 1 2364 1 1 1 1 1 1 121.9848@2.1134229 9061 1 1 1 11508 1 1 11112 14701 14005 18267 1 1 1 12666 1 1 1 10809 1 10440 1 17306 1 14677 15693 17599 11953 1 1 14065 1 1 1 1 15517 1 184.1115@2.1188014 1 14678 1 1 10340 1 1 1 1 18914 15317 1 1 1 1 1 1 1 1 1 1 1 1 6647 1 1 1 11415 1 1 19507 1 1 1 14101 1 1 202.0811@2.115588 1 1 1 1 1 6834 1 1 8831 7999 11120 1 1 1 1 6275 1 1 1 1 1 1 1 1 1 12312 1 8537 1 1 1 1 1 1 1 1 1 209.0021@2.1330345 1 1 1 1 1 1 6027 1 1712 2591 7248 1 4126 4225 1 4351 1 8700 1 1 1 1 1 1 6415 1 1 2739 1 3935 4797 1 1 1 8476 8678 1 C11 H10 O3 S2 16498 1 11776 5849 12844 27479 26276 14201 16610 13788 39408 1 14842 23470 16323 22891 20778 37996 20025 1 8739 20270 21235 1 32117 22233 33124 13982 1 1 20984 1 8646 10258 39862 37255 16606 408.1926@2.1146793 1 1 1 1 1 1 1 1 1 3819 4491 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2804 1 1 1 1 1 367.0201@2.115362 1 1 1 1 1 1 1 1 1 1 2954 1 1 1 1 1 1 1 1 1 1 1 1 1 3637 1 1 1 1 1 1 1 1 1 1 3427 1 191.0267@2.1161628 1 1 1 1 1 3708 1 1 2665 1 10018 1 1 1 1 1 1 1 1 1 1 1 3724 1 5523 1 1 1 1 1 1 1 2473 1 8451 1 1 308.0892@2.1193087 1 1 1 1 1 1 1 1 1 1 4724 1 1 1 1 1 1 1 2609 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3-(a-Naphthoxy)lactic acid 82001 6903 185335 1 7849 7538 4234 75381 4019 5837 106214 1 1 7673 1 1 7322 1 3945 43299 49992 1 1 3904 7780 183562 1 6088 66794 1 6993 5454 1 5737 88047 229906 1 2-Hydroxycaproic acid 1 71386 1 1 46302 51184 29674 1 41486 113171 52369 18403 1 1 37214 1 73739 1 26940 85491 1 1 1 37980 1 54471 1 68327 1 1 81754 1 19412 50472 32557 1 1 259.0687@2.1160223 1 1 1 1 1 1 1 1 1 1 4148 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3306 1 1 1 1 1 1 1 1 1 1 1 328.2614@2.1195712 1 6410 1 1 1 1 1 1 1 1 6449 1 1 7792 1 1 1 1 1 1 1 1 1 1 1 6312 7129 9244 1 1 1 5757 1 1 6917 1 1 3-Amino-4,7-dihydroxy-8-methylcoumarin 1 10760 4631 1 13894 7214 1 1 4495 8982 14784 1 4393 8543 1 6667 14084 1 14861 16425 3766 1 5681 1 12050 22625 14565 24175 1 1 7038 1 1 6041 1 1 1 324.0691@2.1153886 1 1 1 1 1 6176 1 1 1 5053 6784 1 2147 1 1 1 1 11932 1 1 1 1 1 1 3616 7740 1 6437 1 1 7767 1 1 3530 1 1 1 395.1084@2.116 1 1 1 1 1 1 1 1 1 1 1673 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 354.2157@2.1186404 1 1 1 1 9049 8715 7715 1 6966 11806 8492 1 1 11440 7146 8102 9017 9317 8059 1 1 6494 9249 1 1 11436 10808 1 1 1 9516 1 1 1 10837 6554 1 82.9608@2.115887 1914 1 1 1 1 1 1 1 1 1 1940 1 1 1 1 1 2406 1 1 1 1 1 1 1 1 1 1 2858 1 1 1 1 1 1 1 1 1 Succinic acid - 2.118289 60659 34585 39288 15260 42304 72565 27604 28469 59493 99677 71478 35475 20158 31037 40452 53092 60642 1 44609 174640 35870 53707 21891 28410 22972 83331 70439 65761 40644 1 74438 23617 33266 45198 52770 34260 18056 223.9961@2.1178222 1 1 1 1 1 1 1 1 1 1 3305 1 1 1 1 1 1 1 1 1 1 1 1 1 3744 1 1 1 1 1 1 1 1 1 1 1 1 260.9699@2.119123 33000 1 34505 29935 1 1 1 32045 1 1 36727 1 1 35859 1 1 34181 34857 1 1 27672 1 29190 1 29383 35192 35346 1 1 1 1 1 1 1 31522 1 23695 Botrydial - 2.1188974 12767 1 1 1 14325 19392 12979 12358 1 15604 13733 1 1 20644 1 14648 19550 15268 11230 12747 1 1 11389 1 12052 19799 17650 12790 1 1 15780 18099 1 9773 13255 12263 1 Embelin - 2.1210034 73267 86664 86063 1 110862 110256 77180 89796 56183 118770 77118 1 48520 126437 71616 99609 102496 84084 80812 99719 61697 70230 80881 56424 54852 110513 114042 116944 70534 1 121236 104810 1 61484 102006 76587 1 C14 H N S2 192041 1 210921 164352 222993 224453 205298 209387 185316 229504 202640 183889 182675 213942 186058 203146 216666 193540 198181 206042 179179 194563 192924 191396 191224 217764 208081 194358 200346 1 207195 215386 165683 182822 195457 178328 141302 324.1771@2.119364 1 1 1 1 8989 6251 5025 1 4176 1 6816 1 1 9416 1 1 1 1 1 1 1 1 4447 3327 1 8711 11451 9538 1 1 9227 1 1 4650 7624 1 1 231.0773@2.1304483 50497 1 77271 27059 43493 1 58329 54437 1 1 70852 44990 58242 1 1 1 1 1 42820 8739 28855 134542 121315 30755 138365 1 1 40275 44813 1 56206 1 46094 113298 1 66035 1 357.9801@2.1137562 1 1 1 1 1 1 1 1 1 1 4924 1 1 1 1 1 1 4028 1 1 1 1 1 1 4805 1932 1 1 1 1 1 1 1 1 6045 1 1 382.2413@2.119081 6450 1 1 1 1 1 1 1 5099 1 6564 1 1 5337 1 1 1 5531 5005 1 1 1 1 1 1 1 7788 1 3607 1 1 1 1 3652 1 1 1 C20 H8 N O3 1 3967 9344 1 1 6906 1 1 5129 7594 4798 2180 3936 8681 1 21719 6055 9344 1 4040 1 8357 10242 2252 8535 1 9970 5146 3290 1 6585 1 2413 1 1 2954 1 363.8829@2.116 1 1 1 1 1 1 1 1 1 1 7155 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C6 H12 N3 S 1 46228 43128 7917 38812 57815 32423 38111 36366 72936 64491 1 29157 62900 30013 57289 56647 55178 1 40568 25584 40018 1 1 1 71171 64373 83937 26910 1 83541 45075 17067 54199 49530 32188 15183 230.0817@2.1270401 13443 1 1 7334 4135 1 14627 16719 1 1 20606 1 1 24521 1 28797 19367 1 1 1 1 32709 29749 1 32136 1 1 1 1 1 15213 1 1 25147 13409 19418 1 C6 H O8 S 1 341005 313725 248569 371804 368589 328313 345132 329640 381208 335140 1 288394 335889 301518 332074 359858 315182 312602 347039 275338 290927 294589 1 314343 369272 358944 1 1 1 357991 339177 249106 255530 314551 283699 246350 319.0873@2.128649 1 1 1 1 1 5408 1 1 8651 5855 8351 1 1 1 1 3980 2908 5690 1 1 1 1 1 1 1 1 5577 1 1 1 4484 1 1 1 1 1 2388 Lactaldehyde - 2.1190975 12583 9467 8235 1 10631 11492 8424 8157 20042 31008 13126 6300 7216 10752 1 8596 8765 1 6604 49497 12581 11618 1 9690 1 17008 12304 1 10267 1 1 11166 4388 8073 1 4929 7178 350.2463@2.1171255 1 1 1 1 1 1 1 1 1 1 2684 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2321 1 1 2463 2499 1 1 1 1 1 5-Amino-1-ribofuranosylimidazole-4-carboxyamide 5669 1 12080 1 6200 9527 7209 6206 1 1 10552 1 7049 8745 7741 11150 7024 15941 5298 1 1 14696 12392 2711 6765 12693 1 4520 2307 1 7270 1 1952 11691 7932 6449 6733 393.0156@2.1193228 1 1 1 1 1 1 1 1 1 1 2472 1 1 1 1 1 1 1 1 1 1 1 1 1 3016 1 1 1 1 1 1 1 1 1 1 1 1 333.0492@2.1188226 1 1 1 1 1 1 1 1 1 1 1664 1 1 1 1 1 1 1 1 1 1 1 1 1 2037 1 1 1 1 1 1 1 1 1 1 1 1 353.0587@2.1360667 1 1 1 1 1 1 1 1 1 1 2990 1 1 2381 1 1902 1 1 1 1 1 1 1 1 1 2408 1 1 1 1 1791 1 1 1 1 1 1 169.0097@2.1181688 1 1 1 1 1 2184 1 1 1 1 2009 1 1 1 1 1 1 1 1 1 1 1 1 1 4870 1 1 3553 2338 1 1 1 1 1 3467 1 1 4,14-Dimethyl-hexadecanoic acid 1 12981 10389 1 15361 10900 1 9801 1 15379 8946 1 1 18556 1 10622 11689 1 1 9754 1 1 1 1 8747 13074 12807 15366 1 1 14498 1 1 1 10813 1 1 C9 H14 Cl 5480 10005 7129 1 10140 11408 6543 1 8633 1 13123 2538 5195 14084 1 1 11955 10971 6339 6121 1 7225 9286 5227 7196 14856 12692 16343 6069 1 17264 8249 1 11288 10379 6746 1 2-Hydroxyethanesulfonate 335696 216650 393746 219923 368175 297354 319616 443368 242487 198718 306070 144016 182636 267502 199654 310690 372369 190028 308958 414103 191703 218912 316255 296279 683318 376539 333296 811523 740425 75715 303680 499927 147708 366527 420206 554053 241339 135.0691@2.1202173 1 1 1 1 13091 1 1 1 1 1 12750 1 1 1 1 16528 18851 10014 1 13668 1 1 1 1 1 4872 1 1 1 1 1 1 1 22176 1 1 1 2,4-dimethyl-tetradecanoic acid 1 18548 1 1 18444 13084 1 12642 1 15020 11818 1 1 18246 1 10118 1 1 1 10964 1 1 1 1 1 12769 13754 15989 1 1 14247 9771 1 1 10953 6832 1 322.2191@2.11888 1 1 3670 1 1 1 1 4377 1 1 3602 1 1 1 1 1 1 3856 1 1 1 1 1 1 1 6946 1 5077 1 1 1 1 1 1 3721 1 1 C7 H12 O S 39373 95364 114898 1 75678 75972 43365 65137 46243 105926 52270 27521 40632 130503 35890 124811 76371 91468 40952 58126 18863 78783 110878 41009 97108 96772 89353 93211 35690 1 67924 51111 29219 97746 46579 1 19788 C5 H O6 S 94573 103309 92524 1 120001 85059 100358 1 90650 118207 109370 1 82157 112153 85564 101380 103445 101731 98129 1 89454 92809 90740 77844 97769 104335 99725 1 88428 1 99124 106551 1 1 95205 92418 72658 307.0947@2.122033 1 1 1 1 1 1 1 1 2099 1 3034 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C34 H54 O6 S3 6450 10060 14738 9970 3706 6253 1 22800 11286 77882 16429 1 5169 30118 18549 4188 25846 15502 1 1 7948 24563 1 3314 1 14570 1 1 20708 1 15090 27032 1 1 1 1 1 245.0664@2.1180122 1 2955 1 1 1 1 1 1 6237 1 5691 1 3715 1 1 1 1 1 1 1 1 1 1 1 5504 1 10258 1 1 1 1 1 1 1 1 1 1 273.0974@2.1212876 1 1 5109 1 3221 1 2921 1 1 1 4623 1 1 4797 3573 5599 3750 5914 1 1 1 1 6381 1 6158 1 1 1 1 1 1 1 1 6523 1 1 1 237.1119@2.1195035 20970 25410 1 1 29109 29932 1 28967 1 31293 31275 1 1 35536 1 27799 30151 20217 17505 29727 1 1 1 17838 19123 29698 1 28498 1 1 1 30348 1 1 22766 17390 1 C8 H12 Cl 1 20264 1 1 14316 1 11805 1 9786 24240 11171 6678 7170 31917 12795 23650 21071 18796 10442 15140 1 19749 1 7991 20006 23241 24267 17241 9301 1 18595 12200 6186 23171 12448 1 1 Methanesulfonic acid 25300 19018 31010 19109 32979 1 23403 34672 20759 1 27950 1 18754 1 1 1 27724 16206 1 28371 1 19200 21782 21962 43903 26937 1 68221 45191 1 23792 32156 1 25896 1 34025 21175 329.1209@2.1200218 1 1 1 1 1 1 1 1 1 1 7165 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2881 1 1 1 1 1 1 1 1 1 1 1 366.0938@2.1339645 1 1 1 1 1 1 1 1 1 1 5667 1 1 1 1 4529 1 1 1 1 1 7431 3940 1 9823 1 8553 1 1 1 1 1 1 1 1 10515 8406 161.0737@2.1211207 1 1 31441 1 1 16537 1 1 1 1 5143 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 390.0963@2.1253247 1 1 1 1 1 1 1 1 1 1 2114 1 1 1 1 1 1 1 1 1 1 1 1 1 2379 1 1 1 1 1 1 1 1 1 1 1 1 5-Methyldeoxycytidine 7296 1 1 1 5467 7294 12778 1 1 6642 10088 1 5485 7906 1 8710 8790 1 4838 1 1 11576 10167 1 12420 1 13510 5128 1 1 6438 2860 1 1 13179 1 3331 278.08@2.133853 1 1 1 1 1 10764 1 1 1 11007 15337 1 6440 10757 19721 1 11346 1 5664 1 1 18235 7557 1 27135 17508 1 7447 1 14725 11169 1 1 1 16017 8214 1 356.0571@2.1302133 1 1 1 1 2799 1 1 1 1 2022 7780 1 1 1 1 1 1 1 1 1 1 1 1 1 10332 3614 1 1 1 4196 1 1 1 1 10337 7344 1 285.2301@2.1360726 1 1 1 1 1 1 1 1 1 1 1637 1 1 1 1 1 1 1 1 1 1 1 1 10918 1 9779 1 1 5993 1 2333 1 1 1 1 1 1 392.0909@2.1258245 1 1 1 1 1 1 1 1 1 1 2587 1 1 1 1 1 1 1 1 1 1 1 1 1 3073 1 1 1 1 1 1 1 1 1 1 1 1 312.0496@2.1010802 1 1 18467 1 13518 1 1 1 1 1 15728 1 1 1 4500 1 1 1 1 1 1 1 5920 1 10668 1 9254 12990 11433 1 18219 1 1 1 1 22864 1 352.1346@2.1541357 3929 1 4557 1 1 1 1 1 1 1 2067 1725 1 1 1 1 1 1 1724 1 1 1 5513 2268 1 1 3855 1 1 1 2203 1 1 16146 12325 1 1 346.019@2.1283708 1 3274 1 1 6121 1 1 4943 1 1 4335 1 1 1 1 1 7536 1 3395 3867 1 1 1 1 4208 1 1 5099 1 1 1 6510 1 1 5135 1 1 262.086@2.1322742 62973 1 1 1 1 73319 1 53150 1 1 33091 1 1 50569 1 1 67507 1 1 1 29115 1 1 1 1 1 1 1 1 1 55191 1 1 1 48454 1 1 Angustibalin 37707 29530 40235 12362 34508 36396 44200 32328 27778 51142 52513 15116 24191 40639 24503 47459 43798 46649 23554 27143 21981 51895 55059 32963 35644 79608 60194 48605 24332 1 68951 35589 17620 46643 37678 38504 12799 Evodiamine 1 1 8297 1 7736 1 1 1 1 11169 11290 1 1 7386 1 11586 9685 1 3449 1 1 10852 10610 7855 1 17316 10913 1 3568 1 14513 6856 3182 1 1 1 1 348.1397@2.1434562 1 1 1 1 2341 1 1 1 1 1 8200 1 4807 6176 5439 6489 1 9546 1 1 1 1 7890 3832 7170 1 10723 1 1 1 1 1 1 1 1 1 1 164.0682@2.1466753 1 1 6753 6285 7765 1 11757 1 1 6961 5652 5720 4164 1 1 6702 7835 1 99263 4884 1 189499 7135 9530 119637 9295 162611 131771 5071 37012 1 6628 1 1 5330 1 1 Sedoheptulose 61991 37351 46926 1 51242 36847 85605 50441 27186 46882 36994 1 34371 1 29998 48813 54406 42753 34994 35866 38465 73498 65991 72681 43788 75623 50014 21225 33455 1 58171 49122 39338 34974 48819 52972 1 C11 H18 O5 S 1 151700 249767 58419 161347 1 111693 1 126551 162028 64951 75524 60586 1 62777 55614 1 1 31001 108467 1 246457 44624 56335 96077 331520 202161 39961 46215 1 1 35102 73496 87833 1 42638 41723 392.1461@2.152607 1 1 1 1 1 4593 1 1 1 1 5706 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1658 1 1 1 C20 H38 O5 S3 15302 13869 27480 5334 15846 4656 19957 20038 4833 14595 6950 10056 5369 16893 1 17241 12134 13523 3809 5013 2738 27187 23955 17126 11894 30057 1 1 1 1 10601 9446 7018 16024 4834 1 1 C22 H26 N4 O S2 9168 18645 35055 6363 16572 1 18002 5601 11674 17895 7871 10209 1 4312 6983 5488 6106 1 1715 11023 1 33034 5255 11907 8788 41825 19142 3267 1 1 6166 3178 8914 9137 1 3722 1 394.0831@2.1509473 1 1 1 1 1 1 4538 1 1 1 2587 1 1 1 1 3177 1 2457 1 1 1 1 1 1 1 1 2540 1 1 1 1 1 4077 1 2245 1 1 372.0163@2.152436 4011 1 1 1 3270 1 1 1 1 9093 10390 1 8233 6004 6243 1 1 9949 7279 1 7232 3972 1 1 4495 4195 1 1 1 1 1 1 1 8279 1 1 3178 C10 H18 O6 S2 21473 10330 20527 14871 16183 7604 28213 23026 9691 1 9194 11099 7968 8474 1 12891 19296 7653 5930 14932 9286 11502 20886 24440 12788 19807 14939 24764 14265 1 15306 23667 7652 13461 19963 16020 1 2-Oxo-7-methylthioheptanoic acid 150425 18105 1 33230 1 73446 216312 90330 30862 95702 40234 105098 32167 13296 1 1 108610 1 54393 1 28983 1 45740 1 73587 1 1 1 1 19290 1 31319 105899 1 102295 82943 54957 306.094@2.1491153 1 7777 27790 1 1 1 1 1 17319 1 10581 1 9295 1 1 9248 1 1 1 1 1 35763 1 1 1 37996 1 1 1 1 1 1 10648 1 1 1 7037 458.1083@2.1582522 7998 1 1 3975 4192 1 9594 5462 3087 7087 4694 1 1 5820 1 4917 6663 1 1 1 1 5886 5609 5607 1 6999 1 1 1 1 5456 6762 1 3297 1 1 1 294.1834@2.1538205 1 1 1 1 1 1 1 1 37344 1 38140 35207 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31252 1 1 1 C6 H13 Cl O5 202899 167980 170810 140849 177548 147090 268435 200248 111221 220106 142583 152307 123311 155470 103449 154557 202230 146897 1 138432 124413 1 206544 264867 1 140143 1 1 107131 1 186706 184584 125332 125335 156317 147289 82077 C13 H9 Cl N4 O S 18700 31837 23548 16544 20310 20030 19281 1 16017 54163 22562 17775 15764 27373 12636 19693 44246 17749 19082 22072 18124 1 21882 54915 15494 22961 20315 1 17290 1 30763 31298 1 21681 15493 16222 11845 508.1773@2.157158 33769 1 20314 13924 11238 1 34634 1 1 20831 11022 14386 6714 1 1 1 1 1 2167 1 1 19881 25929 22590 5683 26200 11826 1 1 1 15944 11224 1 1 1 1 1 C9 H16 Cl O3 22160 1 10021 16863 13307 12713 28820 15853 1 17194 15654 20199 17928 14732 11998 17481 16104 16091 10838 8642 13417 21020 20551 20181 13162 20120 16284 11482 12604 1 1 15387 15871 12727 18562 18638 13348 377.1345@2.152643 3582 3657 1 1 1 9033 1 1 5067 1 9392 1 1 1 5176 1 1 1 4819 1 1 13786 1 2165 9612 13419 11832 2331 1 1 1 1 1 1 1 1 1 378.1318@2.1535268 4706 1 16570 1 3660 1 1 1 8747 1 10692 1 1 1 1 1 14475 18799 1 1 1 20135 1 1 16657 1 16957 1 7099 1 1 1 1 18892 8753 1 5052 C8 H12 N5 O2 S3 1 14896 1 5800 11488 1 7534 11447 1 1 6596 1 1 10567 5063 1 1 5374 1 8107 1 1 8153 1 1 10251 7955 1 1 1 14520 14653 6852 8159 6915 1 1 440.0968@2.1590245 1 1 22865 15676 21010 1 15724 27747 1 37379 17918 18553 1 22917 1 1 1 1 1 1 1 16427 24574 33929 1 25583 1 15903 1 1 28199 1 21853 1 17000 1 1 Epibatidine 131667 51245 96802 135363 81820 68029 171927 97453 62521 88275 81513 69479 79516 66177 65608 87782 102951 89682 64355 37352 74479 114563 125181 122278 76162 150770 91225 56860 75191 23365 93126 78100 90278 71392 85282 92675 46705 C10 H18 Cl N3 O2 S2 1 7504 1 12983 5859 11556 15295 15925 1 1 18315 1 14183 1 13323 15577 2367 1 1 1 13898 12679 3096 1 7283 1 1 11138 1 6630 14532 13350 16164 1 12644 1 1 C15 H26 Cl N3 O4 S 21195 1 15441 13809 11134 9761 33499 12785 9201 13341 17482 14847 12658 1 8396 14152 15000 22460 7144 1 9432 20808 21863 13759 12599 1 1 1 7729 1 14810 8251 15083 10661 14407 15889 8296 C12 H22 N3 O6 S 280979 145112 217066 163597 171308 109558 374724 190193 110705 230637 174206 167834 112264 174033 85747 169844 183885 148864 83095 84752 113362 218147 246241 257033 123602 265155 171257 96514 80978 16022 206758 165009 167055 127711 173676 153964 60826 648.1297@2.157 1 1 1 1 1 1 1 1 1 1 1546 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 270.0492@2.1581235 9073 1776 8648 13443 1 14552 21969 7236 12676 10342 9072 12218 15486 13258 12205 14391 12009 18841 6150 1 6628 16558 17627 1 16088 17331 15503 9006 5310 6977 12924 1 13885 5882 16519 17407 6565 2-Methoxyestrone 3-sulfate 1 11946 37816 34985 24704 1 1 1 22015 1 33123 1 26365 27434 19679 31721 1 35194 1 12210 21407 49022 48688 34999 1 48848 35359 14985 19765 1 33742 21620 1 22008 1 1 1 405.1296@2.1594987 1 1 1 1 1 3348 1 1 1 1 5570 5050 1 3004 1 1 1 6867 1 1 1 1 1 1 1 1 1 1 1 1 3016 1 1 1 1 6096 1 475.0765@2.1598573 6570 6547 5349 1 4904 1 1 1 1 8299 5095 4035 2784 1 1 4758 1 1 1767 1 1 1 1 7786 2321 6046 4303 1 1 1 5613 1 3910 1 1 1 1 C10 H15 N12 S 59675 29818 45271 33716 1 24367 79702 42417 24125 47042 35516 37819 25457 39796 19730 35632 41018 34689 17181 16564 23158 43107 51244 52748 25448 53836 36124 21842 18006 3583 44234 32812 36941 28361 35372 32061 12354 C19 H20 N10 S3 9768 2112 7221 6899 5670 4636 13639 6775 6020 8991 7648 6638 4761 6703 1 6804 7411 6579 1 1 5098 9658 8338 5652 1 11598 7057 3485 3207 1 6454 4910 7171 1 9979 1 1 423.1406@2.1634524 1 1 1 1 1 1 1 1 2306 1 4403 1 3554 1 1 1 1 1 1 1 1 1 5339 1 1 1 1 1 1 1 1958 1 1 1953 1 1 1 361.1227@2.1599047 16141 1 6134 1 7616 6529 22192 8692 6486 4193 12454 1 9974 1 6074 10207 9035 1 4662 1 6404 14251 15269 6789 9974 16104 12153 1 1 1 1 1 11133 1 11130 11599 1 C15 H12 N4 S2 26797 19058 25096 33820 30457 38791 49928 41540 35339 47316 39909 40374 35936 44305 33755 41790 47187 34381 28278 21334 32804 1 43138 33948 33055 1 43593 27711 25033 17601 39252 34805 35867 34974 46323 29531 28022 Antirrhinoside 46319 1 36041 30335 21345 18406 63907 27898 24622 23110 36575 29904 29257 22671 21720 31860 24427 36831 12780 1 20647 43783 46485 21200 33441 41160 31995 12134 12982 1 26184 16909 33227 17936 35293 35080 11216 342.0606@2.1528375 3213 1 1 1 3023 1 3451 2891 1 1 1796 1 1 1 1 1 1 1 1 1 1 1 2572 1 1 1 3335 1 1 1 3902 2502 1 2702 1 3414 1 406.1277@2.1613722 1 1 6693 1 1 1 8598 1 1 1 9247 6214 1 1 8585 6896 1 9994 4523 1 1 8456 12705 1 8173 8564 1 1 1 1 1 1 1 1 1 12795 1 C19 H25 N5 O4 S3 5855 1360 4137 4303 1 3275 7610 2735 2527 4006 4790 3600 4135 1 2902 1 1 4702 1 1 3259 1 6046 1 3333 1 1 1 1 1 1 1 4013 3058 4679 4353 1 364.0989@2.160841 1 1 1 1 1 3545 1 1 1 1 4728 1 1 1 1 1 3086 5787 1 1 1 1 1 1 5159 3886 1 1 1 1 1 1 1 1 3494 1 1 390.0971@2.167 1 1 1 1 1 1 1 1 1 1 1488 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 365.0962@2.1667225 2634 1 3059 1 2002 1 5130 1 1 1 6632 1 6353 1 4458 3623 1 8240 2881 1 2717 1 3898 1 6755 4443 1 3179 2045 8248 1701 1 3624 1 5935 7197 1 366.0946@2.1703296 1 1 1 1 1 1 4931 1 1 1 6730 1 1 2347 1 1 1 6345 2677 1 1 1 1 1 6677 1 5916 1 1 1 1 1 3412 1 1 5873 1 135.902@2.1685412 514076 464531 489210 468180 383938 608738 536877 593739 497837 639238 592830 413129 470893 637009 477560 538741 598945 714005 435929 447012 614117 641933 599121 447693 475044 598255 602029 468021 378936 389709 447202 540048 396331 502021 545185 541611 520642 IAA-94 1 1 1 1 4112 1 1 1 1 1 8043 3039 1 1 1 3321 1 5251 1 1 1 4936 1 1906 4383 7600 4171 1 2828 1 1 1 1 1 4260 1 1 Goniothalenol - 2.1228929 1 40359 1 38143 66135 109552 95361 1 98625 89622 43048 65935 84976 128665 1 354499 83385 1 65609 1 1 219256 199571 43104 225766 1 350023 50632 25274 4961 75940 46142 70442 182008 1 1 1 246.0891@2.156658 1 1 58028 1 1 1 1 1 1 1 14694 1 79246 1 1 1 1 1 5714 1 1 1 1 1 1 1 1 1 1 1 7066 1 37046 1 1 1 1 324.1055@2.1685348 7301 2246 4319 1 7852 1 1 1 1 2738 2054 1 1 1 1 1 1 1 1 1 1 5348 1 1763 1 8356 1 1 1 1 1 1 2083 1 1 1 1 277.0826@2.176195 1 1 1 1 1 1 1 1 5186 1 7974 1 1 1 1 1 1 1 1 1 1 1 5615 1 1 1 1 1 1 1 1 1 5250 1 4918 7177 6005 275.0841@2.2074037 25761 1 9654 3769 1 10310 1 1 1 1 9498 4598 7452 1 1 1 1 22059 4031 1 1 11677 1 1 15724 1 1 6714 6425 1 2845 3251 2525 11433 7984 1 1 154.8759@2.175382 1 43667 42708 1 33826 1 1 1 1 1 62696 1 1 1 1 1 1 66674 54615 1 1 1 1 1 52525 52519 52344 40273 34857 1 52554 1 1 1 1 1 1 219.0387@2.1679192 1 1 1 1 5137 1 1 1 1 1 18483 1 1 1 1 1 9181 1 6774 1 1 1 1 1 20691 1 1 1 1 33524 1 1 32127 4491 1 1 1 321.0921@2.163346 2825 1 1 1 1 1 2394 1 1 1 1597 1 1 1 1 1 1 1 1 1 1 1 1626 1 1 1 1 1 1 1 1 1 1 1 1 1 1 220.0352@2.178841 1 1 4898 1 1 1 1 1 1 1 14710 3773 7518 1 1 1 1 1 1 1 1 1 1 1 17038 1 1 6241 1 1 10965 1 1 1 1 1 1 245.0927@2.174029 1 1 1 1 4066 1 1 1 1 6253 8159 1 1 1 1 1 1 1 4043 1 1 1 1 1 7933 1 1 45829 1 1 1 1 1 7677 1 1 1 263.0452@2.1904817 1 1 1 1 1 1 1 1 1 1 18468 5362 1 1 1 1 1 1 1 1 1 1 6376 1 15857 1 1 1 1 27304 1 1 1 1 1 1 1 1056.9019@2.1833227 1 1 2951 1 1 1 1 1 2830 1 10334 3031 1 4861 1 1 4025 1 3551 2713 1 3549 1 1 1 4073 8067 1 1 4749 3367 3871 3349 1 1 1 1 262.0502@2.1802573 1 1 1 1 1 1 1 1 3472 1 6823 1 6151 1 1 1 1 1 1 1 1 1 1 1 10324 1 1 1 1 1 1 1 3772 1 1 1 1 183.8684@2.213493 1 1 1 1 1 1 1 1 1 1 5271 1 1 1 1 3000 1 1 1 2182 1 1 1 1 1 1 1 1 1 1 1 1 2342 1 1 1 1 308.0528@2.1442797 1 1 1 1 1 1 1 1 1 1 2564 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3677 1 1 1 1 1 6350 5877 205.0254@2.1608016 42031 1 1 65074 30414 34673 96188 27814 1 1 9569 41626 1 30166 48197 75930 32999 1 1 1 34611 104438 1 1 1 10170 56519 1 1 1 1 1 1 1 54298 117054 1 144.0596@2.1963394 1 1 1 1 2216 1 1 1 1 1 4050 2904 1 1 1 1 1 1 3042 1 1 1 1 2209 1 1 1 2245 1 1 1 1 1 5867 1 1 1 160.0161@2.1860418 1 1 1 42591 1 1 40025 1 1 1 16074 1 6012 1 1 1 1 40868 1 1 29840 1 28910 1 1 1 1 1 7131 1 1 1 1 1 1 49842 1 253.0085@2.2290962 1 1 1 1 1 1 1 1 1 1 3478 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4622 1 1 1 1 1 1 5712 232.0739@2.2251828 1 1 1 1 1 1 35382 1 1 1 30830 1 30589 1 1 1 63545 1 42807 35168 1 166825 1 1 61527 89162 1 1 26310 6815 1 61871 1 39826 121491 1 1 332.0175@2.3082206 1 1 1 1 1 1 1 1 1 1 1822 1 1 1 1 1 1 1 1 1 4390 1 6990 1 4580 1 1 1 2124 1 1 1 1 1980 1 1 1 C10 H9 Cl N5 O2 14731 24832 37988 1 24985 26891 1 24142 15540 32010 6871 10381 1 41012 14581 36559 27755 42297 16709 19429 1 31130 31793 8154 1 39445 36801 5185 1 1 26071 14650 11526 36120 14374 1 1 753.5203@2.2402828 70736 1 1 9025 1 1 1 1 1 1 1568 1 1 1 1 46396 36024 1 1 1 1 1 1 1 24737 55150 22388 1 1 2529 1 1 1 1 1 14962 71003 3'',4''-dihydroxyflurbiprofen 1 1 23361 1 1 1 1 1 4753 1 8352 1 10496 1 12089 1 37672 48500 1 3511 1 1 1 1 40261 1 1 1 4757 1 7497 1 1 13179 1 1 1 180.866@2.2353265 1 1 1 1 1 1 1 1 1 1 3217 1 1 1 1 1 1 1 2720 1 1 1 1 1 1 1 1 1 1 1 1898 1 1 1 1 1 1 160.0159@2.2505903 1 1 1 1 1 1 1 1 1 1 11903 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7362 1 1 1 178.8668@2.2156532 1 1 1 1 1 1 1 1 3744 1 2259 1 1 1 1 1 2257 1 1 1 1 1827 1 1 1 1 1 1 1 1 2904 1 2071 2291 1 1 1 262.0121@2.259001 1 5123 1 1 1 1 1 1 14476 1 27604 33669 1 1 1 1 1 1 15639 1 1 1 1 1 20021 1 1 1 1 15434 1 1 35660 31013 1 1 1 N-octanoyl-L-Homoserine lactone 13567 4234 1 1 2797 1 11015 1 11209 1 1497 15041 19940 14546 1 4880 1 7884 1 1 21579 10484 10012 8601 1 23456 15447 1 1 1 1 21370 1 2916 1 1 5391 234.0168@2.3305187 1 1 1 1 1 1 1 1 9786 1 26868 1 1 1 79130 1 1 1 1 1 1 96838 1 1 1 94008 1 1 1 1 1 1 1 1 1 1 1 233.0203@2.3225873 1 1 1 1 1 1 1 1 11038 1 12832 6051 8476 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6541 1 1 1 1 280.0678@2.291634 1 1 1 1 1 1 1 1 2570 1 2780 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 314.0724@2.2897873 1 1 1 1 1 2710 1 1 1 1 3577 1 1 1 1 1 1 1 1 1 2116 1 1 1 1 1 1 1 1 1 1 1 2108 1 1 1 1 288.0773@2.2906322 19475 1 23260 12220 7391 11864 12075 1 17416 19870 25544 11854 17749 16664 10748 1 1 1 1 1 30273 10793 12291 14319 1 59860 27516 5496 9997 1 1 12759 1 16855 1 1 8502 184.0477@2.2926118 1 1 1 1 1 1 1 1 1 5750 4529 6445 1 1 1 1 1 1 1 1 1 1 1 1 1 9213 7292 1 1 1 1 1 1 1 1 1 1 275.0286@2.3320763 1 1 1 1 1 1 1 1 1 1 2122 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2297 1 1 2365 1 1 1 1 1 1 1 1 Uridine - 2.2936547 406567 542624 506087 451041 357684 510212 430619 275816 538566 583476 470152 558913 586065 379531 365344 246725 335203 327086 218695 355798 599736 392649 237228 577441 187958 931026 628616 506928 442398 231879 456768 407890 436464 354766 224991 199316 299741 3-Imidazole-2-oxopropanoate 42977 65065 54168 49436 40059 54840 50679 29094 61646 66001 53154 63411 66946 44587 29833 26791 35979 35944 23806 37607 63276 44192 23887 60232 13548 106657 79403 57998 53084 27920 51630 40332 45023 26323 24715 22289 27431 336.0602@2.304073 1 3035 1 1 1 1 1 1 1 9881 3380 1 1 1 1 1 1 3988 1 3195 1 1 3667 1 1 1 1 1 1 1 1 1 1 1 1 1 1 285.0961@2.2990732 9609 13931 1 21384 1 21959 17926 6379 1 11735 11094 25766 42955 11894 1 1 8383 1 1 1 19477 1 6833 33379 1 58688 40091 28247 1 1 12040 1 9169 1 1 1 12770 276.0283@2.3036985 1 1 1 1 1 1 1 1 1 1 1914 1 1763 1 1 1 1 1 1 1 1 1 1 1 3744 1 1 1 1 3268 1 1 1 1618 1 1 1 266.0442@2.2410274 1 1 23756 1 1 1 1 26286 3944 24574 7045 1 1 1 1 1 25370 1 1 18391 1 25535 36477 4274 8972 1 1 3436 1 1 1 1 1 6897 1 1 1 180.8659@2.3645267 1 1 1 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5907 1 7584 1 220.1141@2.536511 1 1 1 1 1 1 1 1 1 1 4261 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3536 1 1 1 1 1934 1 1 1 1 260.0187@2.4832556 1 1 1 1 1 1 1 1 4418 1 4038 1 6075 1 1 1 1 1 1 1 1 1 1 2137 1 1 1 1 1 4189 1 1 1 1 1 1 1 Pantothenic Acid 89692 205774 183079 85202 191426 159074 111631 117751 161263 235907 145277 118988 125899 132743 131845 118503 128601 103087 118648 204975 148904 114411 115085 178595 119907 218127 211154 173737 120329 1 178624 137652 93089 148572 96842 98018 147793 231.041@2.5219026 1 1 1 1 1 1 1 1 4277 1 4915 1 1 1 1 1 1 1 1 1 1 1 1 1 5971 1 1 1 2725 1 1 1 1 1 1 1 1 204.0422@2.5422924 1 1 1 1 1 13300 20043 10110 1 1 18970 9466 24694 1 1 13860 16404 1 1 1 1 1 1 6187 19593 1 1 1 7661 1 1 1 11292 1 1 1 17763 303.0909@2.5105586 1 1 1 1 1 1 1 1 5398 1 4812 1 1 1 1 1 1 1 1 1 1 1 1 1975 1 1 1 1 1 1 1 1 1 5703 1 1 1 264.0804@2.5092306 1 1 1 1 1 1 1 1 2871 1 5306 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Phenylacetic acid - 2.5097709 5987 9047 7100 1 1 10054 1 1 13107 18823 9756 1 1 1 1 1 1 1 1 23326 1 1 1 7992 1 10814 1 1 1 1 1 1 1 1 1 1 1 238.0127@2.5466785 1 1 1 1 8093 19094 1 26545 7883 1 11887 11888 14895 1 9542 25063 19639 1 1 1 6970 1 1 12028 20409 1 1 1 1 1 13420 1 6776 8295 1 1 11241 3-(2,3-Dihydroxyphenyl)propanoate 68253 98768 73658 27663 41817 110055 48868 45954 152260 203582 125357 38505 21638 70897 40474 46364 67367 31581 1 268175 49613 37771 1 70964 29097 107712 73402 35949 55410 1 80881 1 20612 58087 30857 1 1 C6 H11 N5 O S 1 6429 1 1 1 14689 1 1 14328 14081 13269 9412 25276 1 28580 1 1 1 1 9027 1 15012 1 17961 13210 37636 1 1 14461 1 1 1 31769 18629 1 1 22704 C14 H16 O4 S 19520 21102 18602 9174 14668 39157 25116 1 41298 1 47674 10659 8075 1 16277 1 25397 1 1 61381 1 1 1 1 13984 25464 24859 1 22198 1 1 1 1 19637 1 1 18218 316.1311@2.524295 1 1 1 1 2693 1 1 1 1 1 1922 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 317.1282@2.526835 1 1 1 1 13348 1 1 1 1 1 8738 9373 5477 1 9927 1 1 1 1 1 1 1 1 11041 1 8047 1 1 3669 1 1 1 6472 1 1 1 8622 259.0547@2.5601685 30752 1 1 1 14997 1 1 1 18427 1 30038 19532 1 1 25578 23210 1 1 1 1 1 41437 1 1 1 37153 49293 1 1 1 1 1 22089 18194 1 1 1 247.8888@2.556032 1 1 1 1 1 1 1 1 1819 1 1871 1 1633 1 1 1 1 1 1 1 1 1 1 1 2210 1 1 1 1 1 1 1 2502 1 1 1 1 336.0303@2.5539212 7981 1 1 1 1 1 1 1 1 1 10866 1 8427 1 1 3286 3881 1 1 1 1 6340 1 1 15191 1 1 1 10567 1 1 1 9887 1 1 1 1 260.0514@2.5527997 66194 1 16758 43849 36483 1 1 47276 44073 44217 86861 48452 82061 1 1 1 68804 1 1 1 1 1 1 40099 119475 1 53347 1 55201 1 1 1 54696 38465 1 1 63351 253.888@2.5683415 3694 1 1 1 1 1 1 2572 1 1 4387 4086 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8552 1 1 1 1 3895 1 1 1 258.0575@2.535207 1 1 1 1 1 1 1 1 4031 1 5341 3287 1 1 1 1 3877 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 292.0234@2.5396242 1 2053 1 1 1 1 6975 1 3072 1 6818 5851 1982 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 369.0043@2.546517 1 1 1 1 1 1 1 1 1 1 2384 1 1 1 5255 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 104.0473@2.5237508 1 1 23535 10602 13511 1 1 1 14750 21822 7932 1 4624 1 17271 1 1 1 1 22621 1 1 1 11427 1 44246 12939 1 1 1 1 1 1 1 1 1 10036 Lactic acid 1 2538324 1557151 1 951642 1 1 1 1350230 1688675 375974 657205 1 1 1 1 1 1 1 1967372 1 1903075 1 1 1 1879645 1122482 1 1 1 1 1 651401 903778 1 1 1 C6 H10 N3 O2 S - 2.5968516 3871152 2037193 1.46E+07 8484204 3462228 9452335 8848842 2072069 3519902 1 1.29E+07 1 1.05E+07 1 1.35E+07 3828710 4194464 384022 1 1 1270159 1 1 6146743 8420827 1.73E+07 3382064 1565807 1 1 2021872 1 1 1.44E+07 1 1 1.30E+07 Olprinone 10965 15279 17331 15039 17823 21605 11744 1 20805 30473 26850 1 1 1 1 1 19488 1 1 22462 1 1 1 19872 1 14796 13226 1 15623 1 1 1 10211 9866 1 1 13619 249.0899@2.5872731 1 4262 1 1 1 1 1 1 1 1 6818 2839 1 1 1 1 1 1 1 4758 1 1 1 5596 1 1 1 1 5159 1 1 1 1 1 1 1 1 376.099@2.6219351 1 1 1 1 1 1 1 1 1 1 6915 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15966 1 1 1 1 1 1 1 1 1 1 1 307.0729@2.565935 1 1 1 1 1 1 1 1 1 1 3632 1785 6456 1 3765 1 1 8727 1 1 3810 1 1 1 1 6390 6417 6308 5979 1 3964 1 1 1 1 1 1 279.0844@2.5466995 1 1 1 1 1 1 6062 1 1 1 24992 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5707 1 1 1 1 1 1 6089 1 1 1 262.0323@2.615 1 1 1 1 1 1 1 1 1 1 2314 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 250.8886@2.5911865 1 4979 1 1 1 1 1 1 2386 1 1779 1 1606 1 1 1 1 1 1 1 1 1 1 1 2695 1 1 1 1 1 1 1 1 1608 1 1 1 190.054@2.5924544 1 1 1 1 1 1 1 1 1 1 42174 51601 25265 1 1 1 1 1 1 1 1 1 1 1 34734 1 256928 1 1 1 1 1 1 1 1 1 1 251.8874@2.6143713 1 1 1 2046 2678 1 1 1 2690 1 2877 2096 1 1 1 1 1916 1 1 1 1 1 1 1 3114 1 1 1 1 1 1 1 3419 1 1 1 1 1414.7944@2.638 1 1 1 1 1 1 1 1 1 1 1582 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 279.0845@2.690411 1 1 1 1 1 1 1 1 34571 1 60011 1 1 1 1 1 1 1 1 1 62337 1 1 1 1 1 1 19438 1 1 1 1 1 1 1 1 1 1372.5371@2.658 1 1 1 1 1 1 1 1 1 1 4974 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 580.3962@2.6641924 1 1 1 7948 1 8918 1 1 1 1 1791 1 1 1 1 1 1 1 1 1 11897 1 1 2516 1 1 6504 1 21666 1 1 1 1 1 1 1 1 190.0541@2.6599672 1 1 1 1 1 1 1 1 1 1 39232 23193 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 320.0153@2.6635737 1 1 1 1 1 1 1 1 1 10806 10280 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13490 1 1 1 1 12834 1 11499 1 1 1 1 1373.0359@2.675 1 1 1 1 1 1 1 1 1 1 1882 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 284.0373@2.6733415 1 1 29951 1 1 57875 43496 1 14849 1 17112 25340 1 90686 1 52689 1 49848 33211 1 79863 1 1 1 37366 1 1 71518 55308 1 1 97899 22338 1 72117 57027 43489 C12 H18 Cl O5 209344 61183 1 1 1 263852 257178 1 323546 352411 338206 1 99782 139522 1 261811 1 1 1 1 161018 1 110716 1 389431 330797 1 1 1 237112 250915 1 1 1 1 1 1 C9 H16 N3 O5 S 1024598 1 1 883870 655013 1233756 1254903 1 1336615 1696767 1582287 682693 554099 693878 1 1166461 1 402419 351579 1 612057 1 767868 1 1752538 1385254 1 413092 1945280 868773 1001554 1 738151 1238098 247412 1 1 2-Amino-3-hydroxy-5-nitrobenzophenone 1 25987 1 11125 1 1 1 26901 1 1 32989 16462 11202 1 1 1 12816 1 1 1 25402 1 1 24026 18193 1 1 1 32077 1 22597 1 12776 1 1 1 20726 158.0394@2.7002282 1 1 1 1 1 1 1 1 1 1 2964 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3915 1 1 1 1 1 1 252.8887@2.6642635 1 1 1 1 1 1 1 1 1 1 3359 1 1 1 1 1 2432 1 1 1 1 1 1 1 1 1 2230 1 1 1 1 1 1 1 1 1 1 580.3965@2.7072296 1 1 1 1 2953 1 1 1 1 1 1696 1 1 1 1 1 1 1 1 5672 1 1 1 1 1 1 1 18999 17333 1 1 1 1 1 1 1 1 466.1304@2.721094 1 1 1 1 21511 1 1 1 1 1 9162 1 1 1 1 1 1 1 1 14977 1 1 1 1 46991 12925 28814 15989 31435 1 1 1 1 1 1 1 1 1374.0385@2.698 1 1 1 1 1 1 1 1 1 1 1386 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 109.9273@2.702 1 1 1 1 1 1 1 1 1 1 1458 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 472.0865@2.6821358 1 1 1 1 1 3412 1 1 2714 1 1897 1 1 1 1 1 1 1 24364 1 1 1 4933 1 13269 1 1 17523 15723 1 1 1 1 1619 9868 1 1 384.0718@2.7307534 1 11064 7176 1 1 1 11228 1 13243 20013 11609 1 1 1 1 12889 6627 1 1 1 8170 1 1 1 1 13823 4575 1 1 1 1 1 11032 13422 1 1 1 AG-18 1 15157 1 1 19454 1 1 17916 18850 1 17752 23802 18064 19795 1 13677 1 8354 1 20434 1 1 1 14979 1 29947 1 15503 12668 1 15904 1 10325 1 1 1 1 219.041@2.7339509 1 1 1 1 1 1 1 1 94593 1 38880 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12729 1 1 1 Fampridine - 2.7416701 1 27444 13053 9453 26004 22383 18973 33678 18298 17429 16030 28346 1 31800 32197 10285 51788 1 45702 16493 8069 15290 26001 9521 55483 1 34324 38646 1 53711 35900 15476 7549 23855 15009 23399 29653 1053.0239@2.6949697 1 1 1 1 1 1 1 1 1 1 2214 1801 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 96.9835@2.7325037 6047 14626 8022 1 3637 17463 5473 1 23599 1 12756 1 1 1 1 1 14679 1 4201 8240 1 1 6679 1 12221 1 2469 1 1 1 11152 1 1 15485 1 1 8693 753.5206@2.7314322 59392 1 1 23444 5350 1 58525 56480 1 1 8814 8824 11934 49995 71228 47546 48484 29287 38973 5701 1 16271 42637 1 203573 89171 27607 1 5176 1 1 1 1 6687 1 30906 78213 181.0405@2.774 1 1 1 1 1 1 1 1 1 1 9369 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 216.0403@2.771209 4762178 4116254 1 1 1 1 6766207 1 1 1 9043758 1 1 1 5181923 1 1 1 1 1 1 4443315 1 1 1 1 4339107 1 1 1 1 1 1 8233842 1 1 1 264.9575@2.7842171 7722 1 1 1 1 1 1 12866 1 1 5291 4613 1 1 1 1 1 1 1 1 4372 1 3290 3965 4077 12985 1 1 1 1 1 1 1 1 1 1 5051 C14 H8 N O 1 73547 1 1 1 1 1 1 38605 1 26944 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 40947 1 1 1 6692 1 40565 39174 9455 1 1 C39 H44 N O8 6037 31809 11298 12421 28739 25841 18555 20945 25222 19254 18198 21609 12764 23337 20220 19333 34760 15031 29693 39599 15883 15131 22218 12823 17174 18613 6768 37004 35198 1 26721 19613 2652 3272 1 4960 1 428.0699@2.8380432 1 1 1 1 12081 1 34938 1 1 1 3695 1 16340 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7634 1 1 1 369.1161@2.802619 1 69210 1 1 73077 1 1 101935 1 1 45667 1 1 1 1 1 1 1 1 1 1 1 1 21229 1 1 1 1 1 1 1 1 1 1 1 1 1 91.0353@2.8013773 1 1 1 1 1 176999 1 1 1 1 10497 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11176 1 1 14368 1 1 1 180.0635@2.7879503 1 50116 1 1 53551 1 1 1 1 1 45805 1 34809 1 86095 1 1 1 91574 1 1 1 1 1 62227 1 1 1 44993 135377 1 1 61701 1 1 1 109993 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate 1 110824 1 1 39434 172687 1 1 1274 1 18432 29128 1 104371 1 1 118309 1 1 1 90762 1 1 1 47006 497031 588689 1 21357 108395 25265 1 1 133861 32836 1 1 271.0987@2.8373191 139910 1 1 1 1 1 280288 1 34624 1 32782 1 44815 1 1 1 1 337841 1 1 1 1 317973 47610 1 1 1 95943 1 35767 1 1 51599 1 1 1 1 425.074@2.7817922 1 1 1 1 2153 1 1 1 1 1 3455 1 4990 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2966 1 1 1 1 1 1 758.2087@2.8255255 1 1 1 5671 7411 1 1 1 7725 1 2311 1 1 1 5603 1 1 1 1 4563 1 1 1 1 1 9084 1 2402 2555 10669 1 1 1 3653 1 13770 10524 342.9021@2.8075478 1 7698 7199 1 6172 1 67266 1 1 1 9097 5380 1 1 1 1 1 1 1 1 1 1 1 1 15703 1 1 1 1 1 1 5182 1 9495 1 1 1 404.0891@2.8051636 1 1 1 1 1 1 1 1 12927 1 7946 1 1 1 1 1 1 1 3510 1 1 1 1 3794 3725 1 1 1 1 3936 4389 1 1 10793 1 1 1 C15 H6 N O S2 1 61826 1 175494 1 190198 1 1 9728 1 13704 1 33916 179975 1 1 1 1 34770 1 1 1 1 6927 31482 1 279172 1 1 81505 17250 1 9459 31554 1 1 1 586.353@2.82724 1 1 1 1 1 1 1 1 1 4415 5776 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1963 1 1 1 1 1 1 1 1 270.0953@2.8453956 1441006 1217015 1 1 1416913 1 1 1 1 3104831 761548 729623 521837 1 1075713 1 1204236 1 1 1 1 726327 1 1 1069404 1 1241999 1 1 1 1 1 1 1 1 1 1107676 426.0713@2.8036878 65547 1 1 1 1 1 1 1 1 1 43672 33968 16926 1 1 1 1 1 1 1 1 1 1 26273 37378 187429 1 46373 19179 56038 9134 1 32097 1 1 1 197124 Nocardicin D 24951 3405 15764 1 14316 1 19303 12037 7767 1 11529 1 1 12648 23975 1 1 15287 18987 1 1 14710 1 1 1 38596 17683 1 5521 3760 2443 1 2093 1 4914 1 19351 3-Sulfino-L-alanine 392542 1 158112 234196 237295 145895 250747 232804 165466 77001 208684 138830 155728 279920 310196 182467 196917 233572 287830 76126 134524 136509 102436 102424 120551 525072 424748 145372 88425 179751 132022 159402 102865 1 132851 165645 261348 72.0212@2.8040955 1 1 1 1 1 1 1 1 53943 1 57490 1 24194 1 1 1 1 1 1 1 1 1 1 1 1 1 1 52737 45323 22105 52119 1 1 1 48477 1 1 C18 H34 N3 O14 S 1 82822 1 1 80064 1 1 20497 109121 1 48131 29676 12026 1 1 127623 1 1 9554 1 1 1 1 29138 43286 220036 31826 1 25729 1 15198 1 115030 88323 1 1 34573 394.1094@2.855211 1 7526 12988 1 1 1 1 1 1 1 3769 1 1 2646 1 1 1 1 16169 1 1 51078 1 1658 1 17494 1 1 1 24242 1633 1 1937 1 1 1 1 169.9615@2.87996 1 1 1 1 1 1 1 1 1 1 1661 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7833 1 1 1 1 1 C16 H5 N S2 1 2556 1 1 1 1 1 1 4197 1 9180 9725 1 1 1 1 1 1 9387 1 1 1 1 1 8564 1 1 9302 1 24019 5998 1 1 1 1 1 1 136.0387@2.838442 1 65542 1 62859 63025 1 1 1 64632 1 26861 1 153860 62059 31236 171369 120331 1 1 1 65529 1 157958 1 214085 199554 546899 1 1 1 1 1 133931 120178 110281 1 1 272.0999@2.8011959 1 1 1 1 1 1 1 1 1 1 10424 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2856 6072 1 1 1 1 1 1 564.1483@2.8234446 1 1 1 1 1 1 1 1 1 1 1822 1 1 1 2870 1 1 1 1 1 1 1 1 1 1 19312 22740 1 1 1 1 1 1 1 1 1 1 Acetoacetic acid 1 1 1 1 1 1 1 1 48235 86905 16642 14248 7887 1 39418 1 1 1 1 24505 43576 1 1 7401 17827 19884 1 3973 1 1 29950 1 25360 1 1 41829 1 272.1@2.9064434 1 1 1 1 1 1 1 1 12472 1 11412 1 1 15900 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 260.0473@2.791638 1 1 1 1 1 1 1 1 18178 1 37515 1 23121 21509 1 1 1 1 1 1 1 1 58287 15788 1 65437 1 1 1 1 34952 1 27922 1 1 1 1 Faropenem 1 81152 51951 33390 1 98962 1 1 36588 123886 91494 82102 70691 120504 274135 123439 146356 115656 47272 47490 43709 64788 110415 8006 99419 58215 48896 39055 34559 16050 72951 59405 57272 203328 1 1 219583 614.1206@2.8887072 1 1 13248 1 1792 1 1 1 1 1 2550 1 1 1 1 1 7932 1 1 1 1 1 1 1 5050 10824 1 1 1 2874 5662 1 1 4566 1 1 1 180.0635@2.9026973 286477 167151 1 1 1 1 376977 1 73972 1 3016051 1 1 1 1 1 369241 327342 1 1 475166 1 266181 1 1 1 1 1 1 1 1 1 1 1 1 485570 1 280.9903@2.9158638 1 5046 1 1 1 1 1 1 1 1 7586 7326 1 1 1 21372 1 1 1 1 1 1 1 1 17778 1 1 1 1 1 11110 13623 1 1 1 1 1 72.0212@2.9318116 1 83703 1 1 1 1 1 1 1 1 187083 1 60111 1 1 1 1 1 64715 1 1 1 1 35497 1 1 1 1 64196 1 111378 1 41326 1 1 1 1 153.0096@2.9152575 1 1 1 1 1 1 1 1 1 1 4022 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3830 1 1 1 1 1 1 C18 H34 N3 O14 S - 2.9266148 1 112756 208520 164320 129412 161754 171526 139782 190088 215497 161563 60698 51787 93846 153549 125850 136478 209923 108601 263317 122788 209573 116539 88267 147930 227446 342884 179158 104818 360109 119957 220071 1 114200 208552 1 202995 C30 H25 N7 O2 S 1 1 1 28508 1 1 24142 24962 1 1 38003 1 22513 1 1 24440 29753 1 1 1 18973 1 29559 2801 31927 1 73786 1 24545 72442 1 1 24589 23892 40560 1 35463 5-Acetylamino-6-formylamino-3-methyluracil 66290 19790 1 1 1 1 61489 98085 74662 163016 65290 1 1 73165 59115 43437 1 104060 1 78556 147425 1 1 54070 19093 1 1 105687 12966 59895 1 53204 30894 61829 1 1 1 Sulfolithocholylglycine 1174657 18862 72638 38909 38526 1 1073715 41457 6828 1 16387 3048 115217 1 81933 263325 264257 1 1526808 1 422290 73586 256259 1 247793 127167 100788 53276 1742755 13619 19298 68496 6534 1 1 29705 115319 543.9867@2.914882 1 1826 1 1978 2239 1 1 3621 1 1 2023 2380 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C21 H19 Cl N4 S2 1 61402 1 1 51055 180406 99612 1 46332 1 33697 26169 35522 154060 1 1 1 1 32549 1 1 1 1 16967 21659 1 1 34217 1 37901 33961 1 30508 5684 1 1 1 Tuberonic acid glucoside 1 19601 1 1 1 1 1 1 5349 36118 31135 1 1 38067 1 13804 54396 47369 10449 22469 1 1 21071 1 1 1 1 3240 1 1 19078 1 1 1 1 1 1 232.0864@2.967 1 1 1 1 1 1 1 1 1 1 1473 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Tauropine 31878 34298 65553 44996 21212 57315 37325 30011 86505 67708 52530 32928 27920 70640 36950 33345 59734 51854 25696 39697 27448 29759 26378 32271 26341 150010 48102 57307 1 1 49541 51097 1 39604 44786 25769 38042 260.0474@2.969101 1 1 1 1 1 20346 1 1 1 1 20342 24190 14807 1 1 35018 1 69555 15589 1 12547 1 24237 1 1 1 1 1 15853 1 27375 1 1 19924 37194 1 1 241.0401@2.9918866 1 1 1 1 1 1 1 1 1 3034 4030 3508 1 1 1 1 1 1 1 1 1 1 1 1 1 13327 1 1 1 1 1 1 1503 1 1 1 1 C13 H Cl2 N O4 1 22052 114851 56242 49708 1 1 20259 43900 68857 32468 1 43833 1 1 121023 1 46257 41315 1 31852 204209 1 29521 32317 38336 35657 42558 53227 15158 48039 55906 1 44750 44657 17543 1 244.034@2.9627967 1 1 1 10200 1 14159 1 1 1 1 5067 8901 1821 1 1 1 12219 1 1 1 1 1 1 1 1 18404 1 1 4094 1 1 1 1 1 4918 1 1 259.0511@2.9507341 1 1 1 1 1 1 1 1 1 1 7930 1 1 1 1 1 1 3712 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 310.9629@2.9784083 1 1 1 1 1 1 1 1 1 1 5373 1 1 1 1 1 1 1 1 1 1 1 5447 1 1 1 1 1 1 1 1 1 1 1 1 1 1 680.2885@2.9537854 1 1 8287 1 1 12365 7253 1 10084 9023 7260 4427 8195 3600 1 8266 7677 6971 1 1 1 1 1 2538 6593 1 1 1 4294 9308 6765 6447 13614 1 1 5303 1 206.0602@2.9504707 1 1 1 1 1 1 1 1 1 1 44533 1 92262 63833 1 48040 1 1 1 1 1 1 1 1 1 166472 1 1 1 1 38012 1 1 13817 1 1 1 Sulfolithocholylglycine - 2.9932208 1 27214 1 1 1 60959 1 1 16072 56367 42331 1 1 1 1 1 1 1 1 1818974 1 1 1 3503506 1 1 1 1 1 1 18871 1 14593 1 1 1 1 465.1337@3.004413 1 1 1 1 1 1 1 6425 1 1 4319 1 8086 1 1 7482 7981 1 1 1 1 1 1 1 1 1 1 1 1899 1 1 1 3457 3489 1 1 5356 340.0988@3.0503376 1 1 1 1 1 1 1 1 1 1 5941 1 1 1 1 1 13286 1 2763 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2883 1 1 27571 472.0866@3.029226 1 1 1 2462 1 1 9931 1 1 1 10312 1 1 1 1 1 1 6830 1 1 1 1 8125 1 1 1 1 1 1 1 1962 1 1 1 10843 1 16904 502.1515@3.0164225 1 1 4879 1 1 1 1 1 1477 4486 1979 1 1 1 1 1 1 1 1 1 1 8750 1 1 1 1 7512 1 1 1 1 1 1 1 1 1 1 C15 H28 N3 O11 S 221834 290220 423246 251889 316727 302422 310238 219954 363650 396749 328329 274996 327480 255663 1 249107 280044 269863 207035 275156 228962 370189 207303 1 300120 473159 399181 241506 214632 354173 250772 236472 299174 268425 250258 224593 1 His His Glu 1 69159 78414 1 1 59072 1 47686 76765 89351 69758 1 59907 1 1 1 1 58390 1 1 47563 91348 1 1 1 101980 1 1 1 1 50615 46529 56464 1 42429 1 1 C34 H22 N12 O3 1 4184 10010 1 5928 1 6442 1 3085 7739 6968 7069 1 1 1 1 1 1 1 1 1 10684 3880 1 8647 13684 11443 1 4161 6539 4004 1 1 6283 1 3836 7795 484.1412@3.0027497 1 29434 28845 1 21419 1 27205 1 1 3917 3082 22210 27492 1 27092 1 22552 1 3061 6095 1 38965 1 1 9638 16498 42093 1 1 7880 1 1 1 1 1 1 1 306.9255@2.9704747 1 1 1 1 1 11176 1 1 1 1 5430 1 1 35900 27800 1 1 39505 1 1 1 1 1 1 1 1 1 6467 21012 1 1 1 1 1 1 1 29428 373.0651@3.112197 1 1 1 1 1 1 1 1 1 1 5726 1 1 1 43804 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 52756 1 1 72771 400.0645@3.0331368 1 1 1 1 1 1 1 1 1 1 2189 1 1 1 1 1 1 1 1 1 1 1 1 1 1671 1 1 1 1 1 1 1 1 1 1 1 1 382.0557@3.0668561 1 1 1 1 1 1 1 1 2764 1 2972 5087 2827 1 1 1 1 1 1 1 1 1 1 1 1 1 4895 1 2631 4359 1 1 1 4390 1 1 22196 336.0393@3.0211887 1 1 17579 1 1 1 1 1 10691 1 5299 1 2159 1 17860 6033 1 1 1 1 1 16372 1 1 7217 15352 12393 1 3408 1 1 1 1 5614 1 1 1 374.0686@3.044239 1 1 1 104544 1 1 1 1 1 1 37489 1 1 91723 1 1 1 1 35122 104789 1 1 1 15792 1 1 1 16732 20728 23587 44464 1 1 34344 1 92308 1 303.084@3.048143 1 1 1 1 1 1 1 1 1 1 1829 1 1 1 1 1 1 1 1 1852 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 319.0125@3.021635 1 1 1 1 1 1 1 1 1 1 1746 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2101 1 1 516.1018@3.0264866 1 8101 7748 1 1 1 1 1 1 1 1748 2065 1 1 1 1 1 1 2558 1 1 1 1 1 1 12147 3054 1 1 1 1 1 1925 1 1 1 1 456.1299@3.0852036 1 1 1 16576 1 1 1 1 14909 1 13355 1 12516 13458 1 36238 1 1 1 1 12306 1 1 1 1 24995 17164 1 1 1 1 1 16050 1 21993 1 1 385.9963@3.0967014 1 1982 1 1 1 1 1 1 1 1 4019 1 1 1 1 1 1 1 1 1 1 1 2315 1 1 1 1 1 1 1 1 1 1 1 1 1 1 326.039@3.0940046 1 1 1 45141 3949 1 1 1 23687 1 26628 1 78531 42224 1 126243 65283 1 1 1 33797 1 102952 1 79005 66087 124906 1 1 1 1 1 83046 55848 58216 1 1 558.1429@3.091289 1 8972 1 15788 6684 1 1 1 1 1 5824 1 59971 9027 1 106035 34313 1 1 1 1 1 82700 1 82137 33354 112126 1 1 1 1 1 65682 33263 26842 1 1 294.0781@3.1164465 1 1 1 1 1 1 1 1 1 1 1209 1 1 1 1 1 1 1 1 1 1 1 1 1 2307 1 1 1 1 1 1 1 1 1380 1 1 1 268.0809@3.0909653 30273 583469 1 731082 499288 1 1 1 436269 1 489177 10856 1822159 660954 148040 2555040 1156288 1 1 1 521546 17465 2132085 1 2628547 1214396 2843937 1 1 79392 1 1 1881396 1244570 942555 1 1 366.0982@3.093709 1 7396 1 24871 1 1 1 1 1 1 25268 1 1 25499 13807 61391 43427 1 1 1 1 1 52261 1 41249 1 83125 1 1 4903 1 1 1 19321 33257 1 1 136.0386@3.0914402 1 1 1 23148 14369 1 1 1 9274 1 12910 1 58313 22540 1 77392 36153 1 1 1 17808 1 64622 1 84676 40590 77453 1 1 1 1 1 57867 47538 28124 1 1 594.2714@3.092777 1 1 1 1 1 1 1 1 4872 1 4633 1 14609 5006 1 19236 11730 1 1 1 1 1 18257 1 14538 11842 22389 1 1 1 1 1 9019 1 10372 1 1 322.0883@3.0473835 1 1 1 1 1 1 3874 1 16173 1 2931 1 1 10690 16289 8298 1 1 3369 1 1 29220 1 1 1 27260 22394 2015 1 1 2631 5236 1 1 1 1 8204 305.0703@3.1576338 1 1 1 11244 1 1 1 1 1 1 4797 1 1 7229 1 1 1 1 1 1 13271 1 11039 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Glu Ser 44979 34280 122240 12484 1 46034 49581 1 53389 37524 30973 1 1 1 1 1 1 117543 1 14840 1 14092 21840 23097 1 28899 14510 19016 9415 1 44852 72113 1 1 29394 1 1 Thr Gly Thr 1 1 1 15242 1 1 1 1 4781 1 14390 9811 16735 1 1 1 1 1 1 1 15869 1 18245 1 1 1 1 1 1 1 1 1 43109 1 1 1 1 357.1282@3.1617405 1 1 1 10132 1 1 1 1 1 1 7759 1 1 1 1 1 1 1 1 1 7337 1 7140 1 1 1 1 1 1 1 1 1 15671 1 1 1 1 159.0896@3.1709409 1 5698 11042 4376 1 11098 1 1 1 17671 9118 1 1 1 1 1 11550 1 2404 22306 1 11053 4442 1 1 38170 8546 1 1 1 1 1 1 1 1 1 1 Vidarabine 22138 1 1 30426 1 1 1 1 1 1 30075 20813 42003 20979 1 1 1 1 1 1 32832 17555 29186 1 7585 16241 1 1 3983 1766 1 1 91901 8297 1 1 1 433.0328@3.204 1 1 1 1 1 1 1 1 1 1 4188 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 306.0561@3.152016 1 1 1 1 1 1 1 1 1 1 4973 1 1 1 1 1 1 1 1 1 1 1 1 1361 20794 1 1 6673 1 1 2149 1 1 1 1 1 1 N-Acetyl-D-tryptophan 1 95166 81897 37957 1 123421 31241 8522 50993 129069 124222 93637 1 73631 21765 69356 56177 33059 1 212326 181824 26868 33638 96715 26943 68278 1 1 1 1 64121 44943 1 24066 30418 19252 21508 Isovalerylsarcosine 90180 35809 85089 193978 5421 43037 84331 64286 84804 48470 17168 152726 498367 56496 173180 49473 42423 35164 17457 72488 113185 249989 42434 126809 70885 1126633 148449 27271 64991 32260 51598 103506 61685 107812 19205 36496 65161 5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline 50828 127647 51407 45497 41028 63869 35398 29909 1 163340 49467 57193 40989 39941 17795 34321 66122 64605 1 75306 51117 35550 29315 51499 46191 534074 232558 1 30303 7595 70942 54145 7920 1 33488 23109 13226 D-Sorbitol 140075 1 1 193826 1 171056 230428 72778 142741 244427 45611 1 1 134914 1 145371 111041 117768 39253 155670 100673 76107 83568 1 1 179687 126393 1 1 134370 49843 102849 1 1 109453 96294 1 277.0012@3.393 1 1 1 1 1 1 1 1 1 1 2448 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 297.1074@3.4994361 1 3209 3018 1 1 1 3246 1 1 4266 2502 1 2146 1 1 1 1 1 1 4451 1 1 1 3686 1 1 1 1 4591 1 1 1 1 1 1 1 3164 182.0792@3.4236317 1 1 1 1 1 1 1 1 1 1 193531 1 1 1 48302 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 207.0794@3.426 1 1 1 1 1 1 1 1 1 1 3824 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C11 H20 O6 S 55131 16040 69505 1 3620 123461 120068 1 90909 138902 54285 19918 36514 61374 61906 68194 74337 53329 1 58275 61542 53033 32850 7074 1 97973 75871 10698 9413 1 25465 1 1 1 46554 35921 31766 2-Methylbutyrylglycine - 3.444688 8950 53331 45464 16235 35126 72751 10891 19320 95176 105179 60809 1 24299 38443 17358 34271 52132 27693 11101 107321 9225 29864 12611 16699 1 171060 38027 54067 1 1 47761 21980 4055 16896 18248 12140 1 208.0749@3.473 1 1 1 1 1 1 1 1 1 1 3494 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 L-Glutamic acid n-butyl ester 1 18349 1 1 9362 12624 1 1 1 32870 13910 1 1 4014 1 1 7669 1 1 37343 1 8432 1 11563 5533 28572 11081 7704 4559 1 2989 1 1 1 1 1 1 Homocysteinesulfinic acid 124440 79142 116309 143935 75139 99795 77090 51026 121836 103029 108614 95042 111645 87834 82202 57569 67654 57039 30748 69202 71609 84299 43979 89802 50825 143031 88946 97256 67626 57983 83770 83895 82030 125026 41827 43954 81501 S-(Carboxymethyl)-L-cysteine 209993 11699 115133 198589 128884 33170 243315 103898 14100 21396 107866 34995 126620 97183 104212 96980 111147 93719 41940 39536 10459 194484 38691 31133 71422 288300 108292 20876 59712 100124 24431 32821 33783 143786 51424 98938 210841 319.9529@3.4955957 15349 1 6945 13675 10103 1 20387 6799 1 1 7319 1 8138 6766 6729 5371 5984 5819 1 1 1 13830 1 1 1 24840 6732 1 1 7055 1 2057 1 10151 2388 6331 17226 171.0895@3.5196793 1 1 1 1 1 1 1 1 1 1 1823 6052 1 1 3496 1 1 1 1 1 1 1 1 1 1 35519 1 1 1 1 1 1 1 1 1 1 1 257.067@3.507203 1 4211 35454 1 1 1 13612 1 1 1 12026 1 1 1 1 1 1 1 1 1 1 1 1 1 2790 1 1 1 1 1 10750 22920 3077 1 9658 1 1 Arg Pro Thr 151788 34624 50773 20225 1 1 38670 4862 14382 1 9198 161954 62532 55334 78212 24020 32722 50851 46390 48710 297951 54220 46514 394488 15016 104954 112738 4257 273413 8273 1 32091 102602 14756 1 1 38563 1009.0174@3.5167007 1 1 33029 1 1 26241 1 1 17434 22817 10342 15047 1 1 1 1 9924 1 1 27001 1 1 1 10874 2699 1 1 8060 1 1 8925 1 27885 1 1 1 1 N-Acetyl-L-phenylalanine 21831 48832 40931 16795 36502 67627 18242 23764 53833 68667 43775 22155 33034 51438 21014 36188 57352 31279 83195 129449 51862 24011 18898 89502 1 56911 41454 50421 25586 1 15274 24883 7209 1 19338 16292 20666 232.0849@3.59616 1 1 6340 1 2139 10241 1 1 16955 15684 11605 1 1 7423 1 1 9180 1 1 1 1 1 1 1 1 22469 9415 1 1 1 11470 1 1 1 1 1 1 Taurochenodeoxycholic acid 12469 10685 1 1 25106 1 17918 1 1 1 37688 1 61328 1 1 18958 15708 9833 12185 45260 8257 1 28857 14145 10759 1 1 1 8636 1 25153 15645 14174 1 26853 20240 12163 316.8573@3.6941497 1 1 8191 1 4680 1 5332 1 1 1 5089 1 1 1 1 5102 1 1 1 1 1 1 1 5454 1 7800 1 1 1 1 1 1 1 1 1 1 1 320.8528@3.6860406 1 1 1 1 1 2141 1 1 1 1 3491 1 1 1 1 1 1 1639 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C19 H3 O S2 1 5979 5719 1 1 5183 1 1 4417 8731 9905 4073 1 3625 1 1 3706 5079 2695 4859 1 1 2321 5317 1 6753 5444 1 1 1 5543 1 4860 1 7540 1 1 C18 H O S2 16129 27789 25994 20572 11428 27349 14722 18242 19091 31100 37353 20971 14881 16760 13146 16315 18219 18366 1 19508 17882 11737 12496 23379 11482 23144 19929 21112 13235 6226 22896 18117 21240 16447 23957 16821 11878 Orotic acid 1 13365 14553 1 6808 12006 1 1 8284 17509 16658 10125 7195 7502 6897 6822 9146 11673 1 9722 9428 1 6746 12967 1 12763 1 8858 1 1 11639 1 11075 11034 12810 9821 1 318.8551@3.6898968 1 1 9800 1 1 1 1 1 5747 7324 9470 1 1 1 1 4357 1 1 1 5133 1 1 1 1 1 6704 1 6181 1 1 1 1 1 1 8058 1 1 Uracil - 3.6865609 22185 42627 42546 28272 1 34180 23699 24298 24198 41915 55091 29594 6858 23656 18618 22364 25896 27372 14164 25929 24199 17685 1 29747 16743 37375 30827 25541 18223 10118 29581 24066 27541 22339 35025 25039 15599 Taurochenodeoxycholic acid - 3.6667702 503603 16070 32958 1 4528 48816 348689 4488 8428 1 20634 1 1 13583 13693 1 1 1 447121 945066 250083 18277 2222 560513 1 43577 65614 1 62397 1 26190 1 1 1 1 1 23585 157.0739@3.69087 1 1 10731 1 1 8817 1 1 1 16221 7169 1 18378 1 5454 1 4259 1 1 1 1 22428 1 2605 3151 20804 1 1 1 1 1 1 1 1 1 1 1 Oleandolide 314928 58915 85753 64426 1 14785 172513 20838 56705 14811 31419 689993 299686 150873 359007 56946 51511 113056 47621 58409 325558 99462 91531 5471 62927 330477 195095 15944 487585 49263 14599 65309 248458 89652 10805 21705 99974 Uric acid 10575 9051 28382 7936 9421 1 1 1 1 12984 13666 14759 1 1 1 1 1 1 1 14346 11615 21192 1 1 1 1 1 1 1 1 1 10290 1 1 1 1 1 Ramipril 1 5395 5866 1 4280 1 1 1 4238 1 3102 1 1 6123 1 1 1 1 1 1779 1 5438 2696 1 1 1 3753 3552 1 9173 1928 1 1 5179 1 3845 5970 386.23@3.7897432 1 1 1 1 1 1 1 1 1 1 3103 1 1 1 1 1 1 1 1 1 1 1 1 340391 1 1 1 1 1 1 1 1 1 1 1 1 1 C22 H36 N2 S2 7526 10975 10939 3193 7831 1 5388 1 19449 2998 8109 3537 1 22137 9440 1 6070 1 4534 1 1 17097 14796 1454 14567 24291 18544 13068 4472 37180 4539 8016 4821 14864 1 11762 27162 135.0542@3.8352113 1 1 6663 1 8401 1 1 1 10111 1 2880 1 1 3714 1 1 1 1 1 4328 1 6728 1 1 1 6773 1 1 1 2876 1 1 1 3139 1 1 1 313.062@3.8409092 1 1 3668 1 1 1 1 1 1 1 4394 3751 4531 10025 11303 8421 1 14584 1 1 1 1 22739 1 10288 1 1 1 1 1 1 8575 1 26768 1 1 1 Taurohyocholic acid 3084656 47077 57695 8537 36240 39098 4990501 18208 25551 73184 72507 29038 53233 35096 7979 17575 18049 7432 1917645 5756510 6365 32316 25500 4918392 18553 21533 39062 15038 2682541 1 29479 27171 15443 4922 12521 23316 24503 573.2495@3.9257197 105180 1 2581 1 1 1 51862 1 1 7409 4574 1 1 1 1 1 1 1 29526 1 58321 1 1 43491 1 1 1 1 31417 1 1 1 1 1 1 1 1 600.2688@3.9059882 36421 1 1 1 1 1 14132 1 1 1 1944 1 1 1 1 1 1 1 19248 12483 19015 1 1 19691 1 1 1 1 42320 1 1 1 1 1 1 1 1 575.2468@3.91 1 1 1 1 1 1 1 1 1 1 1720 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 N-Acetyl-DL-methionine 1 27733 37547 8941 1 21089 1 1 33746 58454 32252 7282 1 21570 1 10719 18110 7333 1 73438 24442 12863 1 17556 4029 18772 1 17792 8239 1 19131 14001 1 1 1 1 10292 774.5391@3.9818015 1 1 2379 1 1 1 5365 1 1 3144 1999 5892 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2504 8216 5441 1 Taurohyocholic acid - 4.0034986 516484 16825 8615 1 10550 21941 776761 1 1 19496 24214 1 14863 5267 1 1 1 1 347015 899603 121284 9913 2670 773985 1491 1 11687 1 421903 1 9928 6701 1 1 1 1 8359 Sulfolithocholylglycine - 4.0221667 37409 10532 6759 1 9004 10018 44282 1 1 18606 10694 1 1 4581 1 1 1 1 654483 591126 194323 12491 1 1149983 1 1 15801 1 602083 1 10544 4520 1 1 1 1 1 117.0579@4.038483 1 1 1 1 1 1 1 1 1 1 6047 1 1 1 1 1 1 1 2814 1 1 1 1 1 1 1 1 1 1 1 1 1 1704 1 1 1 1 383.8748@4.044092 8433 13531 14982 1 5003 1 24529 1 4002 1 1749 9650 35707 11526 1 8299 6425 7412 1 30620 1 1 1 1 1 33823 1 1 1 1 5628 1 1 34318 1 5062 1 C15 H13 N2 O 1 18109 1 1 1 1 1 1 23424 33244 17766 1 1 1 1 1 13186 1 9880 58201 1 1 1 1 1 24618 11225 9258 1 1 1 1 1 1 1 1 1 C7 H13 N O3 S2 60635 136763 124053 9530 48045 12312 90460 1 43185 13683 14236 133793 164041 147318 58753 107678 70583 87231 21586 171143 1 62086 40049 1 61378 180816 38946 29011 47719 24666 60255 82119 4526 194284 1 55203 48860 Allysine 1 1 26301 20264 1 35333 15453 17579 54870 27391 14269 1 14887 14515 27869 1 18728 15038 1 33482 11987 50761 1 7554 2908 111850 19494 1 1 1 26431 21993 1 1 5842 8128 13013 545.8737@4.0627193 1 1 1 1 1 1 1 1 1 1 10227 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5976 1 1 1 1 1 1 543.8757@4.0658245 1 1 1 1 1 1 1 1 1 4854 9164 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5512 1 1 4617 1 1 1 1 1 1 Guanosine 1 8911 1 7888 1 1 1 1 8516 1 5470 1 17089 10716 1 38685 17944 1 1 1 14859 1 16491 1 21088 4015 23015 1 1 1 2053 1 21530 11010 30404 1 1 Indole 12068 6972 9581 1 1 19629 1 1 7516 24039 11702 1 1 9314 1 8805 1 1 1 18066 1 1 1 1 1 17954 1 8589 1 1 1 1 1 1 13295 1 4493 N-Formylmethionine 1 1 1 5214 1 7683 5697 1 11763 1 8870 1 1 12584 1 1 1 1 1 12162 1 1 1 1 4401 22895 2709 5431 6015 1 8807 9257 1 1 1 1 1 377.8782@4.17986 1 1 1 1 1 1 1 1 1 1 5050 1 1 1 1 1 1 9939 1 1 9867 1 1 1 1 1 1 1 1 1 1 9942 1 1 1 1 1 Cytidine 77684 14547 46325 33176 26249 25453 65160 39251 36660 19739 16451 47368 35057 17133 46049 24314 20476 13078 8392 32843 31065 59410 14382 33960 20691 35090 34189 25421 45832 17581 19043 37654 31547 39515 19047 20186 31390 C20 H24 N4 O6 S 29051 23949 18805 24308 24988 21504 24330 23543 23660 31363 24799 24666 22834 25156 23046 18199 17172 17618 16636 15078 18891 18287 14856 15179 19129 28946 16958 16653 22224 20675 22969 17717 11751 11480 10590 9792 11877 8-Hydroxy-3,5,7,3'',4'',5''-hexamethoxyflavone 1 45241 7476 1 5646 66104 1 1 44790 30775 91674 1 1 19262 14266 1 36263 75798 1 39739 1 8468 1 1 1 1 37170 98108 1 1 34968 25220 1 22904 1 1 12708 C26 H20 N5 O3 1 16748 11680 8412 6165 17018 11713 9122 18094 19128 13714 11598 9166 11133 4900 9288 18387 1 4999 12376 12850 6948 5434 11889 8598 4044 5004 14891 10475 13501 17200 9413 15256 17830 14290 12231 14586 543.8758@4.306965 1 1 1 1 1 1 1 1 1 5707 17201 1 1 1 1 3760 7452 1 1 1 1 1 1 1 1 1 1 6114 1 1 5848 1 1 1 1 1 1 Taurohyocholic acid - 4.322024 364057 71280 16941 5099 17172 78790 945655 1 35145 108289 85380 1 32360 21784 9429 3578 1 14614 915453 2062728 777639 10175 7606 1192972 1 1 11162 5701 1915906 4594 59548 5540 11392 2431 5882 11877 24156 627.3041@4.3264976 4955 1 1 1 1 1 17559 1 1 1 1443 1 1 1 1 1 1 1 15188 40228 12599 1 1 24498 1 1 1 1 35932 1 1 1 1 1 1 1 1 600.2683@4.3283606 8870 1777 1 1 1 1 25217 1 1 3384 2453 1 1 1 1 1 1 1 23783 34289 20651 1 1 29264 1 1 1 1 39906 1 1 1 1 1 1 1 1 Creatinine 20215 46989 48009 29968 23993 52479 27361 20878 48026 57944 49582 17029 14819 44579 28797 25792 49586 31538 1 47921 17687 30861 24355 31921 24078 45438 28648 34028 23507 1 36522 30791 17120 50354 20782 18526 26067 284.0898@4.4639153 15972 75683 1 1 1 1 1 1 1 37473 5397 1 1 4526 1 33800 45494 26966 18596 13532 1 1 17905 1 16853 23890 76056 1 1 1 1 1 4192 1 17803 1 1 C26 H20 N5 O3 - 4.496282 3874 18837 14226 13145 9065 18467 14667 11063 18201 22292 14777 15333 13421 11618 4958 9958 21461 7275 7515 11913 18408 7869 8447 13332 11972 7303 4681 17658 14790 18231 20678 11324 17500 21231 18239 16582 18143 C17 H Cl3 O3 S5 13870 9754 1 1 1 7551 10146 17129 6970 8492 7967 5056 1 8018 12314 1 1 7790 2357 1 5750 1 13827 1 1 9192 4295 7690 1 1 7252 7465 1 1 6275 7402 12858 573.812@4.6197453 1 2012 1 4969 1 1 1 1 1 1 1984 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 631.7678@4.6076484 1 1 12641 1 1 6052 1 11131 6134 5588 6112 1 1 1 6050 7736 5789 5080 1 1 5383 1 13129 1 57297 6320 1 14353 1 1 12184 11641 49409 15485 18712 7603 16819 663.7633@4.653169 1 1 4255 2508 6908 2650 1 1 1 1 2493 3613 1 6813 1 6820 1 2486 6243 5425 1 1 1 1 2366 1 1 1 1 1 2690 1 1 1 3073 1 1 597.7861@4.6555157 1 2345 1 1 4208 1 1 1 1 1 7650 1 1 1 1 1 1 6284 5232 6048 1 1 1 1 1 9104 1 1 1 1 1 1 1 1 1 5618 1 661.7646@4.6226373 1 3689 1 1 1 1959 1 1 1 2769 1943 1 1 2367 3067 1 3352 1 1 6998 1 1 1 1 1 8951 1 3595 1 1 1 6852 1 1 2771 3180 1 542.781@4.6071987 1 1 7875 1 1 1 1 54037 19945 1 10085 1 1 8513 1 1 1 9475 1 1 1 1 1 1 1 11345 1 10747 1 4659 9695 1 1 1 9065 1 1 566.7992@4.6246905 1 1 1 2137 1 1 1 10733 1 1792 1629 1 1 2374 1 3493 8185 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C9 H3 Cl3 N2 O7 S5 1 8582 6252 1 7527 6557 1 1 6063 1 6689 1 1 12656 6907 7401 6602 5726 1 9919 1 1 10091 5549 1 6134 1 5922 1 1 7480 12324 8042 8394 1 6698 1 527.7886@4.6431546 1 1 1 1 1 71146 1 1 44274 107588 16992 1 1 78285 1 1 1 1 1 1 1 1 75656 1 1 1 1 1 1 1 56016 1 1 26142 1 1 1 571.8138@4.638084 11049 1 10999 1 16587 14218 1 1 1 8273 6763 1 4171 1 21976 1 11890 9198 7149 1 1 1 1 9608 1 19058 1 1 9605 1 6778 1 1 1 10354 5454 8379 629.7709@4.6605577 1 1 1 1 57747 1 1 1 1 1 2200 4200 5103 4859 5941 4846 1 4649 1 1 3473 4223 1 5014 1 5231 1 1 4367 1 4860 4153 3255 3733 1 2163 1 567.8175@4.649508 1 1 1 1 1 1 1 1 1 1 2292 1 1 1 3450 1 1 1 3092 53214 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5489 Taurohyocholic acid - 4.592833 1076173 23273 16051 2403 19628 29718 5194 4073 11504 2347 62570 1 40057 11107 7266 6207 2949 4085 21833 27073 473249 5747 8049 3844832 1 19090 49005 7615 3195600 1 28350 4315 6445 3586 8183 9918 16315 C8 H13 N6 O2 29433 1 10292 31412 18440 1 40128 13951 1 1 13579 5088 21680 10209 17877 17987 15604 23820 5376 1 1 23241 15099 6067 13087 34193 21266 1694 15438 38729 5639 1 1 12312 1 14372 33085 deschlorobenzoyl Indomethacin 12543 1 1 10639 11040 1 21154 5599 1 1 10388 1 11983 5337 1 10115 9471 8137 12506 1 1 12664 5704 1 7501 30836 13285 1 7719 1 1 1 1 6689 1 6821 17792 PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) 1 30433 14152 1 1 19562 1 1 21357 19119 6150 16938 19480 6418 1 7143 11060 1 1 10317 10613 10623 10980 12225 1 1 1 15611 6375 13364 17056 22806 25225 29630 5944 1 2265 542.7238@4.6237445 1 1 1 1 1 1 1 1 1 1 1979 5529 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 676.8926@4.6219773 1 1 1 1 1 1 1 1 1 1 4817 1 1 1 1 9452 5706 11946 4925 1 1 1 1 1 1 42970 2133 1 1 1 1 1 1 1742 1 1 5041 682.9114@4.624114 1 1 4515 5969 3863 1 1 1 1 1 16341 1 1 1 6277 18536 22193 34764 1 1 1 1 7431 1 2088 41558 1 1 1 1 1 1 1 2952 1 6923 10338 642.9116@4.6256237 1 1 1 1 4091 1 1 1 1 1 9634 1 1 1 1 1 12810 1 7043 1 1 1 1 1 1 32445 1 1 1 1 1 1 1 1 1 1 8034 541.8067@4.630927 1 1 1 1 1 7180 1 1 1 1 3505 1 1 1 1 1 6850 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4238 1 617.7436@4.627 1 1 1 1 1 1 1 1 1 1 1747 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 529.797@4.6536937 1 1 28450 1 1 1 1 1 1 7170 26582 1 1 1 1 1774 1 1 14861 1 1 1 1 1 1 1 1 1 1 1 1 38571 1 1 1 1 1 C14 H Cl3 N4 O10 S2 1 1 12617 1 4757 14622 1 1 1 15264 11133 1 1 13764 1 10593 15114 1 1 10371 1 1866 7956 1 1 18895 76567 1 1 1 1 14420 1 5981 7430 1 103834 596.7335@4.6388016 1 8351 102313 3942 47885 178334 1 1 124618 154658 137441 57967 1 107983 93613 144203 138823 203756 81153 97180 161704 1 142732 1 31406 148692 1 188426 1 1 10476 223731 49846 52458 115522 118754 83275 PI(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 1 67934 71068 1 33257 67922 1 1 70623 53255 30889 63965 62381 36258 1 4631 25450 1 1 41267 63486 6397 5202 67279 1 1 1 61512 49322 47625 56918 73873 72589 87823 4874 1 1 555.729@4.638977 1 74000 114299 6888 7448 175095 1 1 149915 182500 133576 57942 1 246254 102255 153214 188022 230263 105841 103072 159290 1 144131 6227 47956 152842 61680 200351 1 1 200131 248912 55249 64539 109757 113656 89232 933.5917@4.636209 1 1 1 1 1 1 1 1 1 7578 457846 1 1 767630 1 5816 1 761867 1 1 1 1 1 1 1 6641 1 564279 1 1 700836 10517 1 1 1 1 4233 503.8083@4.6316175 1 1 1 1 1 1 1 1 1 1 3113 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6696 1 1 1 1 1 176.0322@4.638045 1 1 11265 1 5720 16433 1 1 1 16345 14292 1 1 22414 1 14130 1 20253 1 1 1 1 1 1 1 13338 1 1 1 1 20749 23888 7482 6102 11197 1 8635 783.9936@4.637139 1 1 1 1 1 4343 1 1 1 1 3084 1 1 12524 1 1 4321 4853 1 1 4761 1 1 1 1 1 1 1 1 1 1 22894 1 1 1 1 1 555.8201@4.6378064 10032 73481 141660 39471 54683 124897 1 3556 1 205198 186076 55497 24390 143944 92101 134828 207476 191870 54065 121591 127463 15807 79922 33535 42852 257905 1 149048 20285 1 127948 118322 49363 53446 73796 101277 1 1415.372@4.638919 1 1 1 1 1 134534 1 1 29794 146084 164854 1 1 256549 100414 118021 176361 223603 85583 3575 6065 1 116691 1 1745 166680 3613 182255 1 1 219388 240194 1 1 1 87008 4396 610.7492@4.6390758 1 5701 72954 1 1 96062 1 1 60092 101233 91165 3935 1 48155 46381 73237 83509 97933 5064 5028 79799 1 71297 1 1 81790 3490 91153 1 1 6142 109606 29921 31039 58321 5660 42412 1364.3383@4.6365924 1 34607 37243 1 1 38857 1 1 49189 43806 22847 29996 20677 21427 1 1 33593 1 1 1 47584 1 29803 1 1 1 1 43183 1 1 37325 66763 27965 34311 25909 1 1 925.5905@4.6373816 1 22874 71818 10485 9750 160747 1 1 141101 172328 166684 1 1 350588 42904 93102 169868 282206 39904 44230 137024 1 108368 3201 1 111064 13214 206352 1 1 273051 369958 10270 1 67798 71102 35275 518.8003@4.6381106 6343 246150 353147 157511 132478 430351 7325 1 292927 460872 425762 205342 13775 92491 210900 381513 461261 291267 263072 300728 436787 6844 383957 19323 1 379361 165877 489375 12943 1 1 1 194588 198554 316551 252265 260968 PI(20:3(5Z,8Z,11Z)/18:1(11Z)) 36622 560730 463104 232041 259302 561613 254251 57575 639510 490278 261625 723057 726869 341980 62632 314981 362835 164934 83970 262906 623602 321130 364112 386168 85853 76375 35630 456926 427760 773452 398212 575128 748350 687146 410876 170775 223848 924.5971@4.637736 1 6415 15704 1 1 34440 1 1 30876 36489 35098 1 1 69643 10792 20711 35957 59925 11245 10745 29325 1 25246 1 1 26271 1 1 1 1 60072 74699 4198 1 15949 16717 10434 79.9262@4.639449 98443 283926 428457 199139 222900 629764 95499 92992 568150 638407 624325 245552 147294 935716 351480 500291 649296 866117 382706 340569 574809 110730 526631 174768 192366 533329 223452 698324 1 38445 840146 1036724 231307 246612 432851 431148 337818 493.7792@4.6388655 4747 1 48827 10450 11725 28006 4401 1 55183 55319 27643 12682 9296 1 16358 22561 76967 66257 1 19619 28987 5394 22513 12464 7862 50206 9464 63800 8595 1 23880 1 1 1 19125 17482 15572 537.7289@4.6400647 1 15511 45981 18087 4431 74858 1 1 1 47347 78702 24300 1 148000 39136 56420 81446 131797 20682 32783 65036 1 61452 1 9960 64283 1 110933 1 1 125199 178891 1 4754 46420 50910 39277 C10 Cl2 N3 O6 S4 507254 4470820 8551038 2589368 2827385 1.48E+07 496926 486072 1.31E+07 1.51E+07 1.48E+07 1287519 743518 2.66E+07 5868898 1.01E+07 1.54E+07 2.23E+07 6190384 5859369 2353639 556923 1.10E+07 804180 1866673 1.07E+07 2563421 1.72E+07 708616 15978 2.13E+07 2.76E+07 1108032 1159091 7749873 7892582 5277802 375.879@4.639696 234722 688113 991613 517164 564517 1396955 250434 238224 1271342 1422255 1419421 640716 378289 1974577 854411 1142854 1455540 1782520 879963 796656 1229332 266535 1166720 422184 417596 1184128 548573 1539968 373365 25804 1777249 2089923 551176 581089 973960 985526 788017 535.7784@4.639945 1 1 1 1 1 1 1 1 1 1 4434 1445 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6363 1 1 1 1 1 1 1369.341@4.6353126 1 1 1 1 1 15309 1 1 1 1 7520 11992 7390 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14282 1 11110 1 11237 1 1 954.5434@4.6378613 1 32233 19564 13045 15802 14254 20897 4221 1 16353 9464 42566 53140 1 1 13405 1 1 1 1 22116 24101 14278 23278 1 1 1 1 29168 75111 1 5096 47673 42905 20279 1 10824 ?-Hydroxypyruvic acid 1 1 10644 1 1 1 1 1 1 15498 14215 1 1 10599 9284 13489 1 1 9818 10998 1 1 15451 1 1 1 1 1 1 1 1 13486 1 6684 13393 1 9389 543.7242@4.6412907 1 1 1 1 1 1 1 1 1 1 5099 1 1 1 1 1 5953 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 573.8048@4.646 1 1 1 1 1 1 1 1 1 1 5472 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 941.5842@4.656 1 1 1 1 1 1 1 1 1 1 99052 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 648.8438@4.6588817 1 1 1 1 1 7065 1 1 1 1 3668 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5597 1 1 1 1 1 1 1 1 1 C15 H2 N O13 S5 1 1 34450 8796 1 1 1 1 32718 51686 20995 1 1 23065 1 47156 1 1 1 32590 1 1 1 1 1 1 1 1 1 1 41692 1 1 1 1 40637 1 C33 H4 Cl3 N O2 S3 1 1802 1 1 1 5080 1 1 7350 3636 3087 1 1 1 1 1 2223 1 1 1 1 1 1 1 1 16622 1 3396 1 1 1650 1 1 1 1 1 1 145.0527@4.6635423 1 11701 1 1 1 23076 5289 1 16643 16443 17953 11071 10228 1 8834 1 1 3519 1 16349 3510 1 1 8625 4054 32310 1 15219 1 1 6429 1 1 5111 1 1 1 540.8194@4.6416802 1 48630 1 4092 1 10917 1 1 74307 83771 4546 37532 1 116885 58525 1 1 12450 6604 54748 1 1 1 1 1 65308 1 95654 1 1 1 113489 4776 32868 68523 1 50487 542.7246@4.6496234 1 1 1 3311 3745 1 1 1 1 1 4206 1 1 1 1 1 4803 1 1 7202 1 1 5892 1 1 1 1 1 1 1 1 1 4008 1 3450 1 1 PI(20:4(8Z,11Z,14Z,17Z)/16:0) 1 107801 95837 31095 48559 115149 24805 4062 137143 88211 33059 134510 121655 47090 6606 50668 50234 23338 15766 56950 114415 55545 59437 96659 15172 12988 4077 123737 100847 105695 106388 109802 121238 105707 47347 20456 31821 544.8142@4.652038 1 1 1 16400 1 1 1 1 1 1 8054 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 553.8209@4.6628075 1 1 1 1 1 1 1 1 1 1 4317 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1455 1 1 1 1 1 1 1 1 1075.56@4.6589413 1 1 1 1 1 3024 1 1 3769 1 3910 1 1 4565 1 1 1 4908 1 1 1 1 1 1 1 7011 4694 5807 2826 1 4896 5221 1 1 2561 1 1 639.8631@4.635412 1 1 1 3103 1 1872 1 1 1 2689 1692 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C14 H2 Cl2 N4 O11 S5 28834 29368 31541 45677 1 35035 28262 1 29622 30986 31142 1 40238 39144 38114 39754 40364 37011 39712 42158 35164 32203 34054 38642 1 39350 61687 38102 43911 1 42724 42550 1 34258 35778 35505 35567 569.8159@4.6405745 10546 1 14318 1 21550 6207 1 13087 8428 7897 24031 1 1 10795 1 6731 1 5463 1 1 1 36790 9526 10310 1 40296 51631 5909 1 1 1 8057 7554 1 5929 1 1 544.7788@4.621144 1 1 1 1 1 9686 1 1 1 9477 17726 4672 1 18410 10270 11013 9464 8273 1 1 7818 19225 8321 14794 1 10256 43183 9779 1 1 11150 13924 1 1 10714 11952 9925 860.5392@4.6951866 1 1 1 1 1 1 1 1 1 1 16721 20840 1 1 1 1 1 1 1 1 44582 1 1 1 1 11279 1 1 44609 1 1 49700 1 47007 29058 1 18333 888.5695@4.6893926 1 1 1 19628 1 1 1 1 1 1 17932 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 29278 1 1 19501 1 1 1 1 1 1 C11 H5 Cl2 O11 S5 47581 1 32804 1 1 17078 40364 1 34363 1 16110 12924 1 21529 23085 43585 1 43524 14542 47019 1 20383 19859 1 1 36716 1 1 31618 1 1 22493 12398 13910 43691 21529 1 C27 H36 N6 O4 4992 3205 7177 1 8491 1 4307 4125 2635 3394 2104 3393 2000 1 1 1 1 1 1 3214 4562 3621 1 2244 1 1 1 2242 9015 1 2655 10923 2581 1 7053 6417 1 PI(18:1(9Z)/18:2(9Z,12Z)) 8986 58272 47558 19497 31382 58110 21606 8238 42304 49292 21165 1 1 32073 8767 26877 28661 25545 14340 41261 1 34196 1 36426 1 1 5559 1 1 1 1 1 1 1 1 19175 1 631.7667@4.72 1 1 1 1 1 1 1 1 1 1 2502 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 460.8046@4.716584 1 1 1 1 1 1 1 1 1 1 2034 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4160 1 1 1 1 1 1 1 1 1 PI(18:1(9Z)/18:1(9Z)) 48131 1 75487 50173 93849 134032 68177 18263 74776 110094 60853 47770 47014 62681 29519 29136 79136 90036 23523 61451 63680 55792 37971 62196 18367 26278 27475 99845 80774 126528 100246 96824 44557 76632 73704 34542 39408 C41 H75 N6 S3 1 45404 34256 1 9669 54901 1 1 50906 51589 16673 37300 23927 24558 1 9546 15047 1 1 10837 38169 11102 19783 37267 1 1 1 48022 19634 7833 47997 70726 55686 42979 41183 1 1 930.5426@4.729783 1 9361 6081 1 1 10658 1 1 8821 9277 8659 1 5136 3887 1 1 1 6478 1 8391 4584 1 1 4110 1 1 1 7247 6567 8697 7079 1 1 4648 5253 1 1 863.5593@4.732327 1 51277 1 1 1 1 1 13828 1 1 48104 1 1 1 1 20555 1 1 18634 42306 1 1 1 1 1 1 1 1 1 1 1 1 17305 1 1 26465 1 PE(22:5(7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z)) 1 6486 22035 1 5239 32638 1849 1 1 33101 7798 21696 1 12732 1 6594 9816 1 1 7647 17209 7176 11927 1 1 1 1 25219 1 1 19137 42462 32069 26945 32390 4703 1 PE(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 1 37340 20532 1 4020 34041 5099 1 40378 29002 17440 47007 16677 15038 1 6692 9636 1 1 17439 24835 9414 21119 26065 1 1 1 31614 17153 10916 35348 22983 30229 49627 9399 1 3072 569.8157@4.7005877 1 1 1 1 1 11546 1 1 11828 13517 1805 1 1 1 1 12730 1 11150 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 544.7789@4.6906676 1 1 1 1 1 18086 1 1 1 25737 2518 1 1 1 29248 1 22565 1 1 1 16596 1 19724 1 1 1 1 1 1 1 21302 1 1 1 1 29275 30127 Taurohyocholic acid - 4.759052 95451 14276 8143 1 14392 15161 181112 1 3175 14286 12331 1 8333 3778 1 1 1 1 80610 263110 28499 11253 1 254564 1 1 1 1 136636 1 4403 1 1 1 1 1 1 PI(18:1(11Z)/16:1(9Z)) 16399 1 66619 42948 60147 100542 39671 15679 55383 93600 79098 47651 63590 58338 20563 52328 61913 72396 27272 72202 44652 56647 20820 40332 14967 30725 19052 59826 58617 109367 87294 93425 39592 62107 32027 30789 34278 C42 H63 N10 O 1 15680 8255 1 1 17266 1 1 1 17379 4348 7327 5321 7731 1 1 5018 1 1 3501 13098 1 1 11765 1 1 1 15364 6811 1 13414 18529 13748 8774 14131 1 1 Nanchangmycin 1 5020 1 1 4286 1 1 1 5612 5184 7174 1 1 1 1 1 1 1 1 4034 1 1 1 1 1 1 1 4618 1 13705 7081 5139 1 1 1 1 1 PE(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)) 1 59344 46342 7560 8254 48483 9175 1 58131 50470 23801 158138 38539 27994 1 13353 17143 1 1 18999 35054 19501 40338 23191 6513 1 1 50981 19919 24673 39932 48380 52587 70337 18566 5576 8949 831.5021@4.776896 1 33296 24112 1 4863 36238 6375 1 38834 30484 18109 50326 19078 16227 1 8132 10602 1 1 15400 25322 1 21175 18605 1 1 1 1 19794 10693 35375 32764 30309 39222 13618 5233 1 PE(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)) 1 237359 163710 19798 36538 245387 38055 1 281841 204372 129435 367530 124839 97777 1 48918 73033 19197 14263 110740 148818 77179 124168 178607 21814 7569 1 220982 130327 62717 233840 173703 194311 256592 71697 36667 33563 899.4894@4.7781315 1 13295 8096 1 1 12659 1 1 14299 10226 6611 21670 6502 1 1 1 1 1 1 1 9075 2846 7436 10089 1 1 1 13134 8572 1 12847 9804 11471 15748 4369 1 1 PE(20:2(11Z,14Z)/18:2(9Z,12Z)) 1 40727 77459 13397 21063 82403 33810 1 98275 89340 27762 159815 54413 48129 1 30356 40397 14825 7600 47068 70229 32972 51794 58212 10666 6955 1 65172 64987 41279 71773 65096 85503 92335 62693 31963 20883 461.7995@4.7675233 1 1 1 1 1 1 1 1 1 1 2158 1 1 1 1 1 1 1 1 1 1 1 1 1 2587 1 1 1 1 1 1 1 1 1 1 1 1 C11 H10 N2 O2 S 47082 4913 9930 32157 98491 6076 14632 6386 5731 1 31578 11529 29186 16752 25546 25642 23323 1 5705 1 17567 34597 28463 1 64683 60150 46005 4576 26633 8607 12836 1 7687 14845 10590 14062 7101 PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(9Z)) 1 27688 22024 1 13075 49601 1 1 40200 49406 14717 13542 18718 28630 1 17284 22893 1 1 19660 26618 13061 18256 3854 1 1 1 47755 18890 1 27900 52319 37510 23028 43270 9688 1 C45 H71 O8 1 74745 37441 5204 13761 62056 12976 1 75279 64327 41243 62792 27328 29904 1 16359 21010 10332 1 37007 41023 19740 26782 48836 3393 3243 1 56046 43920 16752 56086 37047 43332 50650 21932 15336 11877 288.0593@4.8193192 1 1 12115 1 1 1 1 1 3015 10189 5806 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2038 1 2457 1 1 1 1 291.0135@4.8224583 1 1 1 1 1 1 1 1 1 1 2437 1 3880 1 1 1 1 1 1 1 1 1 1 1 4521 1 1 1 1 1 1416 1 1 1 1 1 1 C37 H78 Cl N4 O6 S 8670 49784 44849 1 11351 36734 12589 7088 36881 45466 33797 26201 8301 18782 1 10618 18114 12763 8048 32152 17519 12046 15129 19331 1 4367 1 26892 17053 11271 32432 16921 14844 30451 24305 22190 6747 811.5322@4.881993 1 1 1 1 1 1 1 1 1 1 4643 1 1 1 1 1 1 1 1 7683 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9571 7768 1 C45 H75 O8 27974 83292 1 1 15082 34321 28666 18618 34034 71288 32603 37676 7852 35806 1 20665 35155 34308 14288 44479 24641 20295 28417 23531 1 11249 1 28566 1 17889 36673 26883 29281 13841 54055 49873 14972 783.5017@4.884593 1 8029 1 1 1 5639 1 1 8122 7488 6143 8771 1 3523 1 1 1 1 1 1 1776 1 2929 1 1 1 1 1 1 1 1 1 1 6397 1 1 1 C43 H71 O8 7120 56588 31487 4834 12340 38190 13058 1 51026 45721 42940 61177 15490 23992 8471 15456 25111 24229 10438 32927 18022 23601 22171 13013 1 8070 1 37997 24697 20255 33780 27947 22819 37561 13039 15090 14984 377.8944@4.884898 1 1 1 1 1 1 1 1 14485 22351 7391 1 1 1 1 1 1 1 1 1 6831 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 379.8923@4.885057 1 1 1 7219 1 1 1 1 26653 50610 18096 1 1 1 1 1 1 1 1 1 1 1 5009 1 1 7674 1 1 1 1 1 1 1 1 12196 4566 1 745.5554@4.9028873 1 1 1 1 1 1 1 1 1 8536 6521 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 811.533@4.8969517 1 14237 1 1 1 8119 1 1 8003 9352 4541 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 377.8943@4.932 1 1 1 1 1 1 1 1 1 1 1683 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 285.081@4.9863467 1 1 1 1 1 1 1 1 1 1 8609 1 1 1 1 3939 1 1 1 1 1 1 1 1 1 1 12519 3695 1 1 10411 1 1 1 13292 1 1 312.1173@4.9822626 1 1 1 1 3811 7659 1 1 1 1 7670 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11506 1 1 1 1 5036 1 1 1 1 1 1 258.0618@4.984211 11133 1 1 14366 17327 26496 17489 1 1 31556 19525 2558 1 14307 7139 20768 1 18635 1 1 1 1 18470 1 1 32956 30668 1 1 1 22647 17266 1 1 43790 1 8485 203.0615@4.9982743 1 1 1 1 1 1 1 1 1 1 6318 1 4648 1 1 1 3935 1 1 1 1 1 1 1 6899 1 1 1 1 1 1 1 1 1 1 1 5642 630.1754@5.036325 1 1 1 1 1 1 1 2226 3511 4073 2548 3327 3407 1 1 2122 4045 1 1 1 1 1 3058 3493 1771 1 1 2605 1 1 2787 1 1 2595 1 1 1 521.9158@5.150662 1 1703 1 1 1 1 1 1 1 1 2144 3111 1 1 1 1 1 1 1 1 1 1 1 2519 1 1 1 1 1 1 1 1 1 1 1 1 1 899.5658@5.3007755 1 11928 5947 1 1 10937 1 1 10997 1 2792 1 1 1 1 1 1 1 1 6240 1 1 1 1 1 1 1 8662 3932 1 13988 20972 11632 13552 15696 1 1 208.0852@5.2982435 14021 1 1 4783 6106 1 1 1 1 1 10638 5564 10049 4347 7250 1 1 1 1 1 1 6086 1 3307 3336 16083 17190 1 1 1 1 1 1 1 1 1 1 951.547@5.352819 1 1 5664 1 1 1 1 1 1 1 4740 1 3493 6942 1 10482 1 1 1 1 1 1 9320 1 1 1 1 1 1 1 1 1 1 1 1 1 1 233.0626@5.353482 1 1 5406 1 1 2274 1 1 1 1 6851 1 5078 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3321 1 6141 4363 1 6771 4890 1 1 887.5873@5.371497 1 1 1 1 1 1 1 27476 1 1 8040 1 1 22799 1 40670 21508 30477 1 1 1 21069 22637 1 1 1 1 1 1 1 2994 1 1 1 18104 54063 1 877.5807@5.360395 1 1 1 1 1 1 1 1 1 1 10391 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8327 1 1 1 1 1 1 1 875.566@5.368912 1 39618 24248 1 8465 42287 1 1 41389 37535 17936 23210 13086 20808 1 17513 12116 1 4407 28189 22858 13163 20906 3947 1 1 1 19854 19119 5430 36587 49723 39084 48703 44069 10777 1 883.556@5.3650656 1 1 37526 9730 1 7395 54688 9066 1 9234 30541 16514 28418 53053 1 56891 40589 31940 15932 21336 1 52845 64867 1 7613 1672 22315 1 19035 7676 21510 1 1 59619 29559 60155 51524 859.5561@5.364329 1 1 1 1 1 1 1 1 1 4879 15821 3544 19894 1 1 29419 1 27473 10909 1 1 1 1 1 1 1 1 1 18953 18666 8513 1 1 6553 1 33489 40064 920.5571@5.3921328 1 1 1 1 1 1 1 1 1 1 3624 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 26537 1 1 1 877.5817@5.390017 1 128884 99001 1 11669 138823 1 1 145198 72164 22813 79552 57304 66823 1 50352 48601 1 1 72463 90432 47408 72737 123466 1 1 1 119987 61739 1 137637 133017 122790 122142 85941 31298 1 892.548@5.39 1 1 1 1 1 1 1 1 1 1 1669 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 887.5869@5.3867254 1 1 14923 8270 1 1 52944 1 1 1 11534 1 14986 1 1 1 1 1 1 8661 1 1 1 1 1 1 1 1 8503 10030 1 1 1 1 1 1 1 945.5691@5.38264 1 11985 1 1 1 1 1 1 1 13485 10168 2604 1 7580 1 1 1 1 1 9220 11878 1 8755 14514 1 1 1 12648 6175 1 11229 16281 8757 8351 1 1 1 857.5403@5.396 1 1 1 1 1 1 1 1 1 1 2604 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 987.5408@5.4082985 1 58746 56313 1 8805 60088 1 1 76931 70143 15141 63106 16859 46397 1 46737 46251 1 1 45242 77410 42071 54315 26541 2030 1 1 20977 30681 15290 27088 74238 43422 33007 61735 20354 20248 880.6001@5.387627 1 1 1 1 1 1 1 1 1 1 3915 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2920 1 1 1 1055.528@5.409618 1 25467 14222 8799 6175 35582 1 1 22824 31302 10177 34195 13369 21572 1 22246 22526 4855 1 22631 36817 21788 27209 1 1 1 1 18111 25979 8922 1 40560 31026 3958 27175 9424 9415 877.5815@5.4133883 1 1 1 1 20648 1 25467 1 1 1 31052 1 1 1 1 1 1 1 1 1 1 1 1 1 7037 1 1 1 1 1 1 1 1 1 1 1 1 927.5458@5.402015 1 1 1 1 1 1 6513 6471 1 1 6858 1 1 3092 1 8703 1 10422 10800 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14846 11264 859.5561@5.410525 42806 1 28249 1 32042 1 87964 57271 1 13578 90835 1 1 62121 17963 90249 94276 71231 29556 1 1 39183 70606 1 6738 1 1 1 19453 1 32234 1 1 22056 47455 80363 107983 867.547@5.450976 43619 1 1 29621 8931 1 45510 77806 1 1 8929 1 14439 35103 52819 44795 49330 94476 11899 1 1 51290 21389 1 12019 39990 61783 1 6609 56967 1 1 1 12499 1 49482 53643 935.5366@5.4189105 1 1 2584 1 1 6036 1 1 6176 1 4437 1 5960 1 1 1 1 6368 1 1 1 1 1 1 1 6600 8855 3688 1 1 5227 6581 1 1 1 1 1 825.5509@5.4359016 1 88817 119877 1 11280 169932 16784 1 152203 187691 41022 83350 35720 100885 6288 64874 77710 24732 29359 118298 83526 64897 80945 42550 17398 9939 1 140757 87791 7655 83384 164796 73518 100527 48526 22216 32855 920.5574@5.445976 1 1 1 1 1 1 1 1 1 1 18977 1 1 1 1 1 1 1 1 1 1 1 1 19205 6260 1 1984 41067 19397 1 1 1 1 30028 1 1 1 963.5428@5.462362 2478 29179 26715 14026 11681 40739 34440 1 14569 42862 5799 15468 10232 34351 1 34532 30750 1 8187 38920 48153 28180 30097 48204 1 1 1 43671 31975 20829 29012 39661 20122 1 42415 23334 16853 851.5668@5.4296126 39676 1376885 1110902 212513 363993 1644427 304255 75109 1380980 1405859 593158 1569508 1246457 879396 105101 627555 671038 118363 122957 739899 1357405 561927 1125421 957246 138591 1 97805 1231304 907634 290965 1485498 1728427 1682414 1516994 935743 1 86721 880.6008@5.4957085 1 46197 1 1 1 1 1 1 6543 1 11268 1 10733 1 1 1 1 1 1 1 1 1 1 12536 11712 1 1 34338 1 1 1 1 1 1 1 1 1 999.5613@5.4408145 16073 1 1 1 1 1 8974 24686 1 1 4343 1 1 2389 10233 5315 1 18056 1 1 1 1 1 1 1 8939 11247 1 2368 9131 1 1 1 1 1 11741 1 947.5805@5.4315944 1 1 1 1 1 1 1 1 1 1 4796 7102 6450 15573 1 14769 1 1 1 1 12783 1 13796 7251 1 1 1 1 1 1 2521 1 8180 6867 1 1 1 988.5434@5.462364 1 1 1 1 1 1 1 1 1 1 9629 5483 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2475 1 1 1 863.5875@5.4410424 266815 1 29956 103967 88566 42222 326895 499684 9786 38345 105493 1 1 1 180738 146264 101003 424143 178541 39434 19888 109623 75511 1 57841 183735 180178 1 1 218507 1 1 5855 52639 51683 348581 233756 865.5835@5.462423 1 1 1 1 1 1 1 1 1 1 21836 1 1 1 1 1 1 1 1 1 1 1 1 12893 3912 1 1 1 3163 1 1 35127 1 1 1 1 1 765.5286@5.447857 1 2324 1 1 1 1 1 1 1 1 1933 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7018 1 1 1 1 1 931.5739@5.4435844 1 1 1 11055 1 1 33407 58545 1 1 9815 1 1 9972 22391 17974 10848 37021 1 3223 1 12973 5432 1 2141 23927 22594 1 5751 13846 1 1 1 1 1 31967 1 849.5713@5.4480195 1 1 1 1 1 1 1 1 1 1 5646 1 1 1 1 6860 1 16550 7859 1 1 1 1 1 1 6883 7644 1 2402 1 1 1 1 1 1 12710 1 921.5654@5.4313073 1 1 1 1 1 1 1 1 9515 1 7327 1 5297 1 1 3232 1 1 1 1 1 1 1 13167 1 1 1 24683 1 1 1 1 1 4022 1 1 1 971.5306@5.455683 23665 1 1 16924 12672 1 22245 29340 1 1 11176 1 1 9851 34951 15333 10911 37912 20582 1 1 13177 6142 1 13383 30560 28392 1 5064 26149 1 1 1 1 1 20359 29583 903.5445@5.45566 46017 1 5384 28426 23279 1 50201 64177 1 1 22251 1 10289 20268 64196 33922 22883 81448 40591 10380 1 28342 16947 1 17299 54738 49149 1 1 50597 2473 1 1 7441 1 46189 62974 835.5567@5.4513774 377955 1 93105 241896 194570 1 485746 606331 9786 43326 242572 31891 121636 228727 532202 338025 228157 947270 342241 117855 1 278439 202763 1 175160 502860 417561 1 149937 458917 60859 7187 5324 114505 55953 554342 665322 PS(21:0/20:4(5Z,8Z,11Z,14Z)) 1 248668 1 1 1 1 111744 1 287619 172899 214831 2586 1 1 1 84062 79880 1 1 1 1 157273 1 362070 1 23799 1 263651 275413 88614 267600 1 1 1 302896 1 1 895.5549@5.4703426 16204 54319 59877 22894 1 60469 72587 41435 86568 99400 34332 24943 73060 79298 11099 68929 74158 22068 1 77157 93971 50944 69313 34233 1 1 1 38941 101776 37216 92792 85588 29870 48977 89201 39896 1 843.5614@5.4630446 1 1 1 1 1 1 1 1 1 1 67195 1 1 18530 1 1 1 1 1 1 1 1 12557 1 3404 1 1 1 1 1 1 1 1 1 1 1 19728 PS(19:0/16:1(9Z)) 9091 1 1 1 1 1 8108 17071 1 1 4777 1 1 1 19416 7207 4148 35059 6474 1 1 5366 3236 1 1 1 1 1 1 9769 1 1 1 1 1 14751 16243 965.5545@5.46 1 1 1 1 1 1 1 1 1 1 2382 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 768.5492@5.473 1 1 1 1 1 1 1 1 1 1 14857 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 827.5666@5.4746113 77053 1539027 728523 257561 502525 1475515 875851 161272 1147800 1571039 991798 1030876 1040276 1045750 98813 811599 679768 317513 180183 890634 1195860 582826 924579 1 1 163389 117623 998007 1025738 408982 1361349 976725 1159866 1209254 1310288 596242 445266 795.5763@5.5133276 1 1 1 1 1 1 1 1 1 1 1694 1 1 1 1 1 1 1 1 6557 1 1 1 1 1 1 1 1 1 1 1 10031 4306 1 25928 1 1 947.5846@5.4791794 1 1 1 5184 1 1 1 1 1 1 6518 21511 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4190 1 5949 1 1 1 8748 1 1 1 1 862.5741@5.483 1 1 1 1 1 1 1 1 1 1 2024 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 843.5616@5.484925 1 1 1 14096 1 1 1 18362 1 1 30803 1 1 1 13596 36306 1 1 13094 1 1 1 1 1 7404 27067 24517 1 1 1 1 1 1 1 1 22279 1 991.5717@5.496158 1 1 1 1 1 1 1 1 1 10777 5069 1 1 6950 1 8374 1 1 1 1 14592 1 1 7703 1 1 1 1 4909 1 1 1 1 1 15030 1 1 801.5509@5.4980607 31778 80881 126047 44993 86709 141247 85359 45187 98969 140919 76545 110183 117227 127746 66714 108026 102936 81616 15321 98952 84272 120119 123779 116968 19362 86522 41839 108458 83261 16818 125348 153918 106190 168575 93441 88491 114649 C11 H20 O7 19596 3501 30000 19974 19532 37056 10695 8248 46541 35290 45786 12495 1 75321 19654 31360 41218 72712 27605 28712 61421 11030 47679 1 9613 26765 11973 57723 10493 1 66398 139252 12610 17488 50576 34419 21268 877.5677@5.47186 34900 1 1 1 1 1 1 54813 1 1 1551 1 1 1 1 1 1 1 1 1 1 1 1 1 1 80108 91671 1 1 1 1 1 1 1 1 1 1 965.5553@5.5031657 1 1 14699 1 1 14841 1 11497 1 17606 10645 5039 1 14892 1 11985 9678 9712 1 19854 11169 13488 1 1 1 1 1 10607 1 1 1 16858 1 1 17134 15144 1 859.556@5.4666367 1 1 1 1 1 1 1 1 1 1 8198 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 28180 1 1 1 789.5514@5.5302424 1 10738 1 1 3352 15148 3587 1 13182 24308 8153 8379 10847 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16892 10374 1 1 1 1 C24 H41 N6 O5 S 1 145738 145718 6296 68297 125713 13893 1 169558 145493 58030 196980 101092 67813 1 39470 44587 10246 5418 72047 111693 69157 65466 122081 6274 6709 6600 120054 91002 24344 114996 220812 170694 92026 63460 21949 12601 1075.5157@5.523574 1 1 1 4537 1 1 5441 1 4871 1 6489 8473 9024 8149 1 8314 8020 9975 5025 7097 7219 5876 1 1 1 4870 1 7273 9914 10130 4975 7746 1 1 1 1 5935 834.5456@5.5137367 1 1 1 1 1 1 1 1 1 1 12101 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2079 1 1 1 1 1 1 845.5768@5.523679 68422 1 1 17683 1 1 1 82203 1 1 38761 1 1945 16153 47634 26200 68295 37260 46652 39031 1 59616 27169 1 6072 98716 127270 1 1 29916 8266 1 1 10589 15322 49231 23303 744.5484@5.5353785 1 1 1 1 1 1 1 1 1 1 15276 15595 1 1 1 1 1 1 1 1 1 1 1 16050 1 1 1 1 1 4690 1 1 1 1 1 1 1 833.5412@5.4908905 125345 1 9676 23935 64989 2908 17528 16406 1 1 2061 5455 9318 11288 68675 14607 29640 19544 20659 9606 1 14524 7691 3506 33919 127913 194637 1 1 35987 5159 1 1 6026 3622 16609 24663 887.542@5.536876 1 1 1 1 1 1 1 1 1 7240 7595 1 7058 1 1 11679 1 1 1 1 1 1 1 1 1 1 1 1359 1 1 1 1 1 5238 1 6289 5442 1007.529@5.5256596 3930 12627 13003 9800 16347 15664 14486 11062 14838 18208 17657 16528 20577 21371 11831 26022 19763 22872 11996 16817 17300 15135 20868 17720 1 12256 10184 5460 21706 21410 18795 18944 9710 12378 11676 14699 16994 871.5541@5.5302186 17544 49449 82514 41590 85962 119963 82658 44020 102277 128752 102948 61336 102524 122241 46275 113569 110093 125075 38633 100266 81722 83665 116438 71668 36606 63272 44622 121583 116593 84372 131998 107549 88784 95434 77070 92599 85708 817.5476@5.5147967 1 1 1 1 82696 2964 87332 104384 1 1 87893 1 37509 93567 1 1 1 1 1 1 1 1 68875 1 1 1 1 1 1 72006 1 1 1 29970 1 62630 42676 900.5871@5.646952 1 1 1 1 8135 1 20972 1 1 1 5706 1 1 1 1 1 14675 1 1 1 1 1 1 1 1 1 1 1 12890 1 1 1 1 1 1 1 1 1561.1252@5.545236 1 31544 14232 1 8668 35736 1 1 20948 37285 11510 18742 1 29935 1 1 16610 24587 1 19596 1 1 11391 10242 1 1 1 19874 13312 1 29693 23996 14239 17282 1 17068 5260 775.5356@5.5264974 1 6382 7240 1 10533 9398 1 1 1 9355 11830 1 9819 6680 1 1 1 1 1 7187 1 8573 3527 1 1 1 1 1 1 1 11721 1 6468 12234 3749 1 7343 Fexofenadine 3440 97716 88977 5689 49370 64600 20462 1 92160 82275 44904 87670 57395 41482 1 22027 26056 13121 7461 49924 71841 48286 27356 73290 1 8287 9377 57036 67930 11418 54774 99478 89004 34124 55132 20309 10480 832.6008@5.6042747 1 1 1 155808 1 1 1 1 1 1 51794 1 1 1 1 1 1 1 40754 1 1 1 1 1 1 1 1 1 1 1 1 1 23545 1 1 1 1 864.591@5.4596233 1 1 31257 1 1 1 1 1 1 1 3788 1 21500 46340 1 1 1 1 1 33194 1 1 1 1 7183 1 1 1 1 1 1 1 1 1 1 1 1 193.0022@5.5512643 4684 1 1 3884 1 3440 1 1 1 1 4006 1 1 1 5154 1 1 1 1 1 1 1 1 2696 7740 1 1 1 1 5721 2756 4619 1 1 1 1 4042 805.5786@5.5934305 1 1 1 1 1 1 1 286969 126083 1 226419 1 172324 1 1 1 1 564255 1 1 1 1 251449 101158 1 1 1 1 1 1 1 1 1 1 1 1 1 976.5759@5.556524 1 1 1 1 1 1 1 1 1 1 3231 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2139 1 1 1 1 1 1 1 3281 1 1086.5366@5.556838 1 1 2675 1 4148 3250 3156 1 1 3137 3377 4421 3567 3076 2618 1 1 5764 2354 3421 1 3303 11668 1 1 1 3233 1 5711 5122 1 3903 1 1673 1 1 2810 1018.5498@5.563003 1 4793 6908 5234 1 8733 5904 12369 8255 8369 9837 9693 12158 1 11014 24412 23148 22119 14203 7922 10477 6622 18388 7380 1 5938 1 17919 1 10159 20324 9943 7617 5940 1 17430 8289 789.5513@5.5488334 1 1 1 1 1 1 1 1 1 1 8993 1 1 1 1 12226 1 11013 1 1 1 12371 1 1 1 1 1 1 1 1 7041 1 1 1 1 1 1 190.0743@5.5690084 1 1 1 1 1 49433 1 1 1 1 34560 1 1 58449 1 51262 74239 1 1 1 110299 46573 60168 33735 16759 1 1 1 1 17874 63786 93714 1 1 1 26201 1 879.5972@5.473851 1 184335 281932 42437 22230 298512 89698 1 237458 257043 10827 114226 172781 149905 26969 152756 140328 41668 14060 106654 228443 174554 248504 69303 18533 1 1 1 101312 32619 220217 413159 354755 5194 247800 95157 84112 803.5672@5.56427 710834 3799081 2619832 1262971 1525845 3952101 1991476 1142451 3512804 4374057 2170365 3627263 2622548 3656773 1307788 3005405 3375808 2842767 421268 2714929 2260311 2577885 3252239 2427526 335054 1833788 1187882 3244508 2926500 1 3769426 3347755 1 3585152 2404455 2461576 2526516 857.6054@5.520658 1 1 1 1 1 1 1 1 1 1 16953 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4111 1 19732 1 1 3550 1 1 1 1 1 1 C38 H75 N6 O6 S 1 137908 120903 82344 35233 190170 100996 1 47501 218128 117856 39102 1 171628 73154 147685 156783 147180 15707 128194 110106 123039 150010 1 8132 46932 65687 53486 1 1 48174 157788 44409 84657 112529 120934 116875 978.5933@5.598225 1 7525 1 1 1 9299 1 1 1 1 3352 7159 1 1 1 5612 5268 1 1 8490 1900 1 3590 1 1 1 1 9167 7247 1 6715 1 1 5846 12376 1 1 C28 H33 N7 O2 1 7673 5371 1 3591 6199 1 1 8023 8948 2296 3449 1 1 1 1 1 1 1 4052 2770 1 1 4750 1 1 1 5505 3963 1 5604 6687 1 1 1 1 1 771.5754@5.5580773 1 8674 1 1 1 1 1 1 1 1 5759 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4901 1 1 1 1 C26 H37 N7 O2 1 14628 11104 1 10012 7773 1 6950 1 12721 9709 1 4749 7837 1 1 6479 10640 6674 10233 1 10944 1 10695 1 4215 6048 6343 8715 1933 8303 10917 4898 1 8480 7815 1 C10 H12 N2 O S3 132499 1 97540 1 48845 74691 122211 113014 95751 71835 32288 88402 98058 77325 125281 84636 86932 55716 49274 82697 104033 103477 35659 67223 106670 148563 138806 83808 85234 111092 65100 109883 82205 26680 77201 68410 107897 882.5755@5.577902 30661 110867 100238 63924 90505 115267 82222 47780 116678 120268 99130 118585 56378 104384 56780 89347 97471 67677 30979 87678 73878 106569 69691 1 39571 98336 54394 105172 84006 78869 93794 111096 108402 134237 85440 81958 105307 1301.58@5.579804 1 1 1 1 1 1 2361 1 2555 2451 4372 4429 3655 1 1 2157 1 1 1 1 1 1 1 5361 1 1 1 2866 1 1 1 5735 1 1 1 1 1 908.5913@5.571368 1 1 8441 1 11439 8476 8333 14774 6582 8037 26317 5843 6117 23001 1 1 23257 1 8251 9526 20766 1 1 1 1 4755 1 23096 1 1 1 9307 11448 9077 8850 30398 5397 1279.5977@5.581436 1 1 5613 1 4656 1 1 1 6226 1 4467 2153 3300 1 1 1 1 1 1 1952 1 5242 1 5472 1 5495 1 1 1 1 1 4609 7154 9819 1 1 1 1007.5896@5.5785522 1 21152 23251 14775 21151 21258 15849 9365 26799 21843 21762 23500 20966 18916 10285 16372 16237 10072 3125 15971 15469 20727 7196 22041 5873 18399 11118 16847 13403 15634 15211 22129 28646 35000 14963 13016 17818 1176.5673@5.579479 1 5932 1 1 1 8590 7852 1 10300 8474 8876 1 9761 7235 1 8495 8751 2060 1 5718 6936 1 1 11281 1 1 1 8415 7541 8670 5568 11445 11349 4009 1 5962 1 1029.5709@5.5793056 7937 22639 23490 17720 25258 27365 22390 12878 27441 24814 26460 28140 25636 25015 16642 22630 22485 15009 6437 18966 18198 24472 10803 22956 9904 23383 15603 22044 21135 19932 19590 29806 26254 28708 17209 16662 26074 250.0294@5.5795345 20968 3125 1 1 9041 4435 1 1 1 3978 4701 4087 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3830 2296 5986 1 1 4273 1 1 1132.6038@5.5801125 1 6447 9981 5605 5600 7658 5982 1 9939 7890 7943 6903 7351 4959 3307 1 4915 1 1 2748 1 9098 1 1 1 10083 1 4084 2366 1794 3018 10290 11499 16587 4448 1 1 419.007@5.581599 13388 3372 1 15941 6066 1 1 7434 1 3934 5587 5532 5322 1 1 4332 3691 1 1 4746 5648 7041 1 1 1 14915 11783 4461 4103 1 1 1 6998 6385 4011 1 5904 1154.5842@5.579833 3964 8708 13535 10036 12059 11213 10807 5654 1 9385 11967 12175 12248 8917 7687 8024 1 4221 1 1 9083 11944 1 13129 1 13329 6509 9293 8000 8442 7323 14547 14469 16806 8336 5633 1 Taurine 1689731 939601 1446650 1488376 1262677 1090979 1506787 1283921 1338273 1044628 1275058 1226234 842470 1007505 1230643 1052517 1078973 776701 718204 1048651 1052479 1398178 624533 1477820 1158195 1748117 1479844 1098550 1036020 1265014 916731 1356964 1355101 1458942 1115190 942750 1295580 80.9646@5.581526 312222 158411 256399 271396 221301 187048 267153 229964 222395 173915 219742 210236 210346 186262 234745 180409 195400 133664 122378 166290 211940 231624 100728 235634 185499 270997 230334 164384 147828 211266 139065 237179 241083 252050 179957 153174 196357 C25 H18 N4 O2 S5 14429 1 4458 10891 1 1 5656 1 1 2372 3603 1 2798 1 7048 1 3091 1 1 1 3872 1 1 1 1 1 7712 1 1 4487 1 1 3779 1 2789 1 1 82.9608@5.5833 1 1 1 1 9243 1 12486 11060 1 6543 10529 9599 8198 9338 11136 1 7551 6776 1 1 8933 1 1 4640 1 1 9993 1 1 1 1 10532 1 10164 9474 1 1 274.0078@5.59 1 1 1 1 1 1 1 1 1 1 8465 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 827.5669@5.6085787 1 1 1 1 1 1 1 1 1 1 5894 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7958 1 2026 1 1 1 2317 1 1 1 C28 H45 O2 S2 17358 68898 48298 3079 45917 37954 17900 16981 67793 58616 43412 45873 29814 34241 7424 19027 20937 30475 16783 38680 27248 45208 18625 35398 6536 12137 15743 30289 36611 5547 36990 50592 33105 18986 40015 30851 11478 190.0743@5.6120133 1 1 1 19448 1 1 1 1 1 1 62505 1 1 1 1 1 1 1 1 28100 1 35511 1 1 1 1 1 1 1 1851 18128 1 1 1 1 1 1 1018.5495@5.608176 5152 10834 7264 1 11266 1 10079 1 1 1 13088 1 13767 22938 1 1 1 1 1 1 1 8286 1 13017 9433 10537 1 1 1 1 1 13305 1 9781 8450 1 11785 1086.5367@5.6098895 1 1 1 1 7441 5201 4674 3442 1 6044 4891 1 8710 3335 4540 1 11499 1 1 5167 5658 1 1 4376 5430 5080 2680 4855 5199 1 3873 5205 4131 3601 2991 1 5071 193.0021@5.610086 1 5037 1 1 1 5893 7367 7230 5198 7790 9010 5498 6838 1 1 1 1 9231 3544 11104 1 8833 1 1 8409 1 1 1 1 1 1 1 4571 1 1 1 1 1046.5809@5.614897 1 2053 1 1 1 1 1 1 1 1 1494 1 1 1 1 2880 1 1 1 1 1 1 1 1857 1 1 1 1 1 1 1 1 1 1602 3972 1 1 910.6063@5.5909557 1 20414 20420 6085 1 14615 20269 1 28091 1 4723 18118 13604 1 4259 12947 1 11255 1 19520 1 14028 7383 9161 1 9641 1 1 16895 11157 10803 18590 20832 1 18378 1 12338 PS(19:0/16:0) 14625 13686 31469 9226 1 1 17093 11050 9574 27458 9421 1 1 1 1 23801 16850 1 1 1 1 1 1 1 4233 43430 15463 3888 8716 1 1 1 4826 8106 8021 1 1 856.6011@5.571178 1 1 1 1 31906 1 1 1 1 1 14533 1 13674 1 1 1 1 1 1 1 1 1 1 112855 1 1 1 99439 1 1 32533 1 1 1 1 1 1 820.5656@5.541543 1 3681 1 1 28197 6952 1 1 1 1 4035 1 12932 1 1 1 37770 1 24995 1 1 1 1 1 1 1 1 5241 1 1 7806 1 1 9989 1 1 1 237.0281@5.608468 4758 3900 1 1 1 1 5059 1 5413 1 5067 3825 4666 1 5829 6520 1 3588 1 6114 1 1 1 2088 7310 6451 5578 1 5573 1 1 1 1 1 1 1 1 C24 H35 N7 O2 4264 9895 11941 3350 9868 8790 6290 5598 8218 10673 9665 11204 9997 9260 1 8120 10811 11797 9370 5693 7288 12078 7790 10078 1 10863 10840 9431 9457 2350 11418 13005 10515 7621 4821 1 9571 1007.5289@5.637442 1 12023 1 1 12614 26132 18109 18387 9878 1 6848 13672 15284 21235 1 19473 28821 1 13031 20818 1 21912 33063 11437 1 17155 18455 15554 10598 15261 16271 1 1 1 19906 1 29765 C24 H41 N6 O5 S - 5.629644 1 106239 365566 9067 162625 104388 13740 1 71753 99895 50084 300922 93589 38217 3014 27137 27010 7078 4557 43902 143828 132239 59866 145943 5651 14135 15803 114813 183538 21194 129591 484087 246525 98575 80736 15228 10725 771.5769@5.6396327 1 1 1 1 7906 1 1 1 9026 1 8987 1 7320 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11366 1 1 9830 1 48701 1 744.5484@5.6196227 11720 1 1 1 1 1 1 1 16566 1 14550 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 939.5411@5.6117907 20486 8775 23349 41476 12888 47574 27860 23897 38770 47002 42545 50767 42968 53761 40736 57518 49981 63403 20534 32965 39706 24700 52276 27510 17711 31921 17742 22559 43619 42482 28271 50015 31937 35542 36405 33221 39515 1075.5155@5.6447444 1 3164 1 1 6708 1 5062 1 1 12198 8294 1 8210 1 1 1 1 15363 12665 9407 12959 1 6097 1 1 6661 9147 5483 1 15055 10095 1 1 1 1 1 1 871.5539@5.6360207 43290 53273 47343 66512 52650 1 63152 1 51312 101781 84004 78857 48840 117866 77646 90667 117921 1 1 86599 1 63530 1 1 23585 54313 1 65092 40994 43316 102247 1 23808 51731 64940 64738 94920 Fexofenadine - 5.6491313 14602 92943 296571 9907 165734 69993 31106 1 52567 82916 53654 162113 69526 31529 4092 26102 30383 13141 10153 47240 120532 120689 35396 132595 5683 29231 34960 76596 176399 13382 92177 280011 176789 57800 112856 30504 16532 957.5514@5.6698337 1 1 1 1 1 1 1 1 1 1 1837 1 1 1 1 1 1 1 1 1 1 1 1 1 1 43610 1 1 1 1 1 1 1 1 1 2282 1 746.5646@5.656 1 1 1 1 1 1 1 1 1 1 1650 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 LysoPE(0:0/18:0) 43419 63512 67428 27260 55602 49293 53236 39038 53880 55841 60306 100499 67571 69664 47430 57647 53393 72853 42450 43013 46635 73299 51000 50663 36389 71010 76678 45874 59621 27880 58750 64083 70506 58130 34381 44273 63693 C28 H33 N7 O2 - 5.677782 1 8650 28386 1 16750 6519 1 1 4803 6633 3181 8613 1 2238 1 1 1 1 1 3307 4874 6643 1 5544 1 1 1 6257 9821 1 6366 25392 1 3048 1 1 1 LysoPE(0:0/18:1(11Z)) 34237 47700 61893 8189 54693 34636 23360 29102 42502 39529 36611 32140 25145 31442 20536 20493 28795 32224 29829 35981 29124 48111 24221 48892 11786 33736 38589 29418 41208 8118 35374 52144 31956 27941 34405 34216 21610 771.5763@5.6914406 1 1 45974 1 1 62130 44249 14602 1 1 13358 1 1 1 1 40145 1 44029 1 40488 1 1 1 5549 1 1 1 1 1 1 10281 1 9610 9332 1 1 1 968.5762@5.724147 1 1 1 1 1 1 1 1 8486 1 9497 1 1 1 1 1 1 1 1 1 5510 1 1 1 1 1 1 1 1 6718 1 1 12295 1 1 1 1 467.3008@5.693903 1 1 1 1 1 1 1 1 1 1 1525 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2276 1 1 1 1 1 743.5458@5.669568 1 7226 1 1 1 1 1 1 1 1 11228 10840 1 1 1 1 1 1 1 1 1 1 1 15553 19936 45526 1 1 1 8052 10825 1 9357 1 1 1 1 Salannin 1 4237 1 1 5023 1 1 1 3963 4711 2945 1 1 2614 1 1 1 1 1 3842 2748 4197 1 2497 1 1 1 2394 3369 1 2029 5830 2814 1 2265 1 1 LysoPE(0:0/18:2(9Z,12Z)) 58609 107506 193666 10913 170738 82372 49924 42773 51947 104824 90550 93040 46162 44979 19176 37818 51334 61344 34750 69288 59160 150137 36426 89953 14136 47465 72342 58818 122488 14286 77914 170861 82105 53291 120149 74726 26960 C25 H31 N13 O2 1 8356 12672 1 11639 5819 1 1 3670 8504 6032 7563 2616 1 1 2059 1 1 2340 4247 4250 10524 1 7297 1 3515 7126 4966 9435 1 6496 14143 5850 3738 7633 6207 1 829.5814@5.692879 1 1 1 1 1 1 1 1 1 1 7056 1 1 1 1 1 1 1 1 1 1 1 1 1 1517 1 1 1 1 6144 1 1 1 1 1 1 1 C39 H31 N7 O 1 2644 7150 1 6278 1 1 1 1 3046 2686 1 1 1 1 1 1 1 1 1 1 4758 1 1 1 1 1 1 3677 1 1818 5782 1 1 3747 1 1 817.582@5.639801 1 17541 1 10602 8907 73870 1 1 17547 1 9785 6183 8065 1 1 1 1 1 1 1 37733 1 1 6746 1 1 1 1 1 1 1 1 1 12688 1 30775 1 PE(16:0/0:0) 39458 83067 83876 32159 77364 71366 61812 39451 78913 73561 73462 100567 84676 86699 62695 70372 76265 94628 60905 54385 61072 97395 65365 77155 45436 87460 92876 66902 74210 25269 87307 87854 80072 77867 30854 47932 86518 657.2465@5.7255945 1 1 1 1 1 1 1 1 1 1 1616 1 1 1 1 1 1 1 1 1 1 2259 1 2418 1 1 1 1 2068 1 1 1 1 1 1 1 1 C23 H31 N13 O2 1 5563 6885 1 4489 5300 4122 2818 6583 1 4226 7824 6585 4528 4184 1 6229 6186 1 2989 5370 6979 4736 7151 3905 7623 8111 4335 5623 1 6361 6900 6390 4967 2395 1 5671 1075.5148@5.7013087 1 1 1 1 1 1 1 1 1 1 1451 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7726 1 1 1 1 1 3182 1 1 1 805.5813@5.7062497 286309 1 1 1 1 1 1 1 1 114245 94916 1 145413 1 1 217593 1 1 1 1 257501 1 1 60458 77983 1 1 1 1 1 123398 1 1 1 82365 1 1 C26 H44 N12 S3 1 10171 36726 4673 30586 12847 3444 1 7588 9778 6753 21811 20491 7543 1 6420 7232 1 2114 4940 32404 21139 7755 25005 1 7150 11640 13554 32230 4864 15120 51670 37770 13532 18730 3690 1 5-Oxoavermectin ''''2a'''' aglycone 6010 4471 1 7870 5561 3750 7128 5925 5908 1 4397 3866 5332 4462 10650 6334 6215 7845 5162 1 1 4401 1 2274 8492 8087 9169 4440 5883 16970 2775 2969 2861 4541 2346 1 1 1239.5222@5.786 1 1 1 1 1 1 1 1 1 1 1332 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Succinic anhydride 1 1 18362 1 22922 1 1 1 20688 1 22680 24721 20781 1 20591 18776 1 20356 1 1 1 20340 19049 20991 18560 1 1 1 20363 20571 24295 24273 19653 1 1 1 1 1387.7596@5.835314 1 1 3146 1866 1 1 1 1 1 1 1545 2331 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1829 1 1 2696 1 1 1 1 1 1 509.2747@5.814849 63279 1 18461 3783 21493 1 33408 51902 1 1 13974 1 7443 1 20817 8952 9160 41558 21618 1 1 41782 1 1 1 25594 43160 1 15112 4033 1 1 1 7471 1 57881 20467 Homoserine lactone 24803 33332 30569 30534 27891 36054 40372 1 34103 38774 33318 38781 33482 38244 32456 35132 41036 34355 30307 33191 36568 32376 40219 42006 1 1 1 35540 1 35161 41338 39490 31658 34457 36301 35909 35631 C19 H32 O3 S - 5.8162627 1 37348 32037 30543 40418 40308 25933 26770 40837 37275 32561 39900 36144 1 1 30619 34065 1 29436 28225 35059 29239 34355 34113 1 1 28172 45434 42107 42399 47256 45753 38010 38859 45909 1 1 125.0148@5.8104076 1 2580 4713 1 1 2778 1 1 9639 1 5739 1 1 1 1 1 1 1 1 1 1 1 1 11129 3414 1 1 1 1 6850 1 1 7472 10192 4814 1 1 C17 H28 O3 S - 5.815676 48723 61686 62628 51288 1 80665 54496 1 73148 70897 57749 66082 64324 59187 1 1 58776 51363 39541 49631 68226 1 58958 66346 49277 42917 1 72573 65742 67839 69447 86088 64696 71880 64419 56525 1 491.2641@5.816309 19708 1 1 1 10012 1 1 12869 1 1 5435 1 1 1 1 1 1 9587 6412 1 1 13086 1 1 1 1 1 1 1 1350 1983 1 1 1 1 1 5618 C16 H26 O3 S - 5.816454 14748 19702 19500 20202 22102 1 21069 1 24641 22142 18086 19419 18838 1 1 20166 18121 1 18500 1 21167 20503 20437 18201 1 1 16864 27606 23456 1 23002 29169 25820 26257 25455 1 1 Dulcitol 1 13783 11071 11262 10867 1 1 1 12640 12210 11231 13619 11924 11182 1 1 1 1 1 10323 10368 14599 1 12512 8664 1 1 16230 1 18689 13865 14266 1 14286 1 1 10347 1224.4526@5.838196 1 1 1 1 1 1 1 1 1 1 2406 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3274 1 1 1 1 1 1 1 1 2467 1303.77@5.8220797 1 1 1 1 3019 1 1 1 1 1 3026 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9222 1 4708 1 1 1 1 1 1 1 1 1 1134.1376@5.829755 1 1 1 1 1827 1 1 1 1 1 1916 1 1 1 1 1 1 2533 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1576 1 1 1 1 1202.1243@5.82 1 1 1 1 1 1 1 1 1 1 2196 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1201.7887@5.840018 1 1 23272 1 1 1 1 18995 1 1 14414 1 1 1 24266 25009 1 1 1 1 1 1 1 1 1 1 27000 1 11516 1 9160 1 1 1 1 1 1 856.4886@5.8511257 1 1 1 1 1 1 1 1 1 1 2547 1 1 1 1 1 1 1 1 1 1 1 1 1 1531 1 1 1 1 1 1643 1 1 1 1 1 1 873.5681@5.77253 1 1 1 1 1 1 14133 1 1 1 10652 6360 1 1 1 40770 1 1 1 3483 1 1 1 1 1 66564 1 1 1 1 3768 1 1 1 1 1 1 897.536@5.8240356 1 1 1 1 1 1 1 1 1 1 16387 1 1 31938 8603 1 30559 36123 1 1 1 37876 46705 1 3642 1 1 1 1 1 1 1 1 1 1 170852 66375 896.576@5.823 1 1 1 1 1 1 1 1 1 1 1349 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 968.5717@5.831144 1 1 1 1 1 1 1 1 1 1 3492 1 1 1 1 5193 1 7117 1 1 1 1 1 1 1 1 1 1 1 2834 1 1 1 3649 1 1 1 919.5752@5.828616 1 1 1 1 1 1 44587 1 1 1 2977 1 6061 1 1 1 8320 1 14110 1 1 1 1 1 1 1 1 1 4330 71815 1 1 1 6202 28974 1 21949 C21 H45 N6 O S3 30610 1 11487 1 1 1 15088 21487 1 1 13358 1 1 1 10393 1 1 1 12565 1 1 1 1 1 1 18854 1 1 1 1 1 1 1 1 1 16614 9293 Thr-Asp-OH 2579 1 1 6889 3692 1 1 3798 8413 1 2605 6420 4011 6316 1 1 1 2819 1 2906 11188 1 1 8258 1 1 1 6678 5548 3582 8163 1 6945 7675 1 1 1 392.1482@5.8244967 1 1 11571 1 1 1 1 1 8111 2737 4050 1 9705 1 1 1 1 1 1 1 14228 1 1 1 1 1 1 1 1 1 5919 8536 6647 1 1 1 1 517.2796@5.8260655 3449 1 23518 3930 46733 1 8166 1 1434 1 9758 10474 10571 1 1 1 7164 1 1411 2542 1 40653 1 1 2140 9695 9080 1 17135 1 1 7809 5076 7428 5606 1 3490 915.5464@5.821719 3639 1 1 19404 1 1 76503 1 1 1 11736 1 37463 1 12453 63441 1 1 18552 14191 1 2169 1 1 1 19517 10241 1 23039 23078 21828 1 1 97948 26664 24751 39673 897.5917@5.837982 5682 1 1 40707 1 1 44595 131638 1 1 46485 1 1 17355 1 21073 1 1 1 28785 1 1 1 1 54962 1 47265 1 12573 24626 1 1 1 1 1 1 1 1496.7332@5.8298826 1 1 1 1 1 1 3393 1 1 1 3573 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 891.5454@5.8425183 7913 1 5906 1 3603 1 87718 1 1 1 16121 1 5226 1 1 7528 1 9737 1 11549 1 16360 1 1 20066 1 19831 1 8114 8842 1 1 1 8222 1 28990 1 801.4769@5.827171 1 1 1 1 1783 1 1 1 1 1 2472 1 1 1 1 7038 6862 1 1 1 1 1 1 1 1 1 1 1 1 5650 1 1 1 1 1 10731 15474 1501.4097@5.8245625 1 1 1 1 1 1 1 1 1 1 1359 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1914 1 1 1 1 1 1 1 1 1 1609.7108@5.837164 1 4009 7571 1 1 8271 1 6987 5087 1 8495 1 1 1 5405 1 1 9247 1 1 1 7944 1 1 1 9032 1 5497 1 1 1 10197 1 1 1 1 1 1141.3116@5.834 1 1 1 1 1 1 1 1 1 1 2847 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1031.8217@5.8357067 1 1 1 16703 1 18644 15734 18109 18172 1 17270 1 19125 1 1 12559 1 1 1 1 1 1 1 11719 18260 1 18302 1 5692 7572 1 17209 8056 1 16972 14562 1 997.828@5.837288 34393 27039 33512 31611 32993 34085 36141 32617 33852 40434 36411 1 1 38413 32592 35386 34128 38177 25835 33027 36081 33263 31925 1 1 35575 33386 1 1 18189 1 36213 1 36513 31912 33184 1 1065.8148@5.838281 30935 24379 31264 29675 1 32199 34502 31142 33354 33506 34809 28845 29613 34998 30827 33846 1 34770 1 30212 30840 32125 1 12367 29006 30452 29840 1 28680 19870 9102 35222 1 30273 30927 30273 31093 1133.8022@5.83758 26536 1 27222 26476 1 29611 30905 1 10390 29062 30141 1 1 28860 1 30077 24624 1 1 26958 30183 1 28730 28014 1 29727 28385 1 1 1 1 28571 23886 30076 27258 25178 27268 1140.811@5.850355 1 1 1 1 1 1 1 1 1 1 5665 1 1 1 4316 1 1 1 1792 1 1 1 1 1 1 1 1 1 6650 1 1 1 1 1 1 1 1 930.3416@5.8391747 4322 1 1 1 1 1 1 1 1 1 6292 5746 5085 4731 1 5712 1 3518 1 1 1 1 1 1 1 1 1 3963 1 1 1 1 1 1 1 1 1 963.8343@5.8384733 18195 14598 1 1 17545 19960 1 20052 1 1 21083 9824 7012 20426 18276 1 1 1 1 17543 1 19977 1 1 19086 18252 19268 1 1 1 1 18294 1 1 17540 1 18614 895.8474@5.8360343 1 1 1 1 1 1 20461 1 16222 20413 16378 1 1 20747 1 19230 19321 1 1 16686 17875 1 1 1 1 1 19261 12283 1 8192 1 19702 1 17529 17677 11950 1 431.1643@5.839 1 1 1 1 1 1 1 1 1 1 1969 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C16 H2 N O12 19100 15933 17122 13287 13791 17808 20182 14610 17686 22872 20273 13303 17723 19292 12370 18204 14565 18834 12451 12516 19625 16967 13728 16871 12665 19817 14003 15079 12266 8036 19989 15001 18898 17853 13752 11902 15298 807.882@5.840064 6571 1 1 6348 6232 1 1 1 7482 8553 8510 6810 6708 1 6766 8000 1 7523 1 6461 6953 6568 1 6374 1 1 6202 5023 6236 1 8698 1 1 7318 1 1 1 861.8533@5.8397565 49158 37619 47298 40437 1 48247 49405 46209 47489 56470 52016 46002 48910 49393 44216 46986 43986 48331 35128 40191 44218 44068 43120 45010 1 49543 47687 46583 41192 15050 49867 44781 39945 49069 42515 39244 44208 C4 H2 O4 462169 425003 459429 428146 435320 500677 516023 422414 504710 538539 471998 479715 524853 477141 411152 519202 477259 487804 420297 444997 604399 547076 476983 569941 370789 497032 403339 437537 417080 284014 555937 523395 517721 489963 470024 419343 441485 C3 H6 N2 O3 S2 80062 67759 73161 67801 68452 70139 74034 64773 77759 84381 80068 69414 81313 79840 68012 81986 73070 76497 62015 64719 93748 86428 71910 88753 58506 81920 74025 64300 64828 42457 87569 79110 81827 77785 68776 63064 69018 1677.6989@5.844106 1 1 1 1 1 1 5736 1 1 1 6950 1 1 1 3014 1 1 1 1 1 1 1 1 7803 1 1 1 8971 1 1 1 7782 1 1 1 5165 1 C17 H6 N2 O18 S2 216716 183609 197038 174660 168299 201056 208788 175865 191381 249949 225101 196101 194904 207938 171412 220240 176930 218164 159434 164273 205650 193966 166193 194809 164495 219551 178943 173805 158041 122396 218295 191377 216338 199703 182896 162295 182049 C24 H2 N3 O15 S 22400 20911 20206 16916 16189 21322 22709 18695 21517 25155 24041 19400 20595 21096 16685 23929 19046 24241 15391 14291 22426 18852 15464 23309 16793 25484 18865 16164 12707 1 22261 18257 22103 20449 19684 15685 19443 C16 H4 O17 22450 19838 19029 15810 17177 19778 21491 17218 20370 23332 23248 19486 18796 21586 17210 21132 17738 19815 12319 13982 17719 17697 13924 19431 12977 19136 14715 14203 13025 8890 19895 18053 19876 19740 15122 12165 14512 C10 H2 N4 O11 S 327840 308077 297091 249611 246892 298457 324039 247359 308927 374222 335858 303508 306733 318127 251132 320793 264149 329177 231737 230456 303760 284753 247772 304615 223529 328770 265665 245617 222525 143232 337508 274630 324367 314921 264456 230220 261296 C9 H4 N O10 S 512481 433697 461613 409968 389924 481300 487838 408126 491139 563673 523258 450461 496192 483559 393399 487523 411187 484936 357096 352260 481012 436491 388696 463125 330115 451948 365406 338763 310028 223997 459843 418636 505840 474003 391670 340757 361076 C17 H2 N3 O18 20595 18122 18668 15625 16079 20092 23490 19827 20802 26841 22908 19488 19175 21528 16503 20076 19621 21953 16160 14283 18795 19355 14783 19907 12329 21918 17185 15194 14656 9959 20234 18980 20957 19036 16973 14684 16295 C24 H6 N O25 S 1 7247 7639 1 8426 7721 8989 1 9213 11967 10227 8321 8952 10312 1 1 9116 1 1 1 8394 8433 8862 8479 7349 1 7563 6710 6096 1 9311 7983 10671 8624 6917 1 7522 C23 H2 N2 O20 S 120985 103902 114293 97914 99158 114486 118126 101565 109099 138723 127272 112480 112211 121766 97539 126234 109579 126343 99281 92663 117341 108166 99597 117632 95039 124491 106566 96453 90681 68103 126096 105215 123284 108715 101486 94256 102849 691.8852@5.8393097 10636 1 10999 12094 1 1 11443 1 13588 12640 11932 1 1 12082 1 1 1 11440 1 1 10655 1 9445 1 1 11614 1 1 1 1 11990 1 14762 1 13022 1 10671 C9 H2 N2 O5 S 361824 340189 334896 293468 296662 349737 354903 297709 360336 400315 359602 354518 353376 358983 295791 374137 317886 377058 284062 283578 401122 353987 300342 383216 262996 385127 307121 305719 288921 180895 413372 344250 380678 367854 333304 288062 314810 C14 H6 N2 O16 S2 253253 222843 231250 181629 195217 238030 248526 203194 242401 292472 260767 232981 232425 221450 190499 231436 203568 237264 173221 170403 223868 207170 181758 233840 167425 246818 198647 187369 172365 125370 251676 203735 236318 229043 194180 174253 197805 827.8602@5.8379807 20309 1 1 1 1 1 19422 16122 1 20798 20233 13352 22817 16512 1 17899 18773 1 1 17528 21035 17441 18372 20046 1 22408 1 1 1 1 16132 22370 16293 1 1 1 1 C10 H6 N O10 S 23478 1 21497 16893 17575 21716 21857 16231 22104 25034 22576 21228 22445 21189 16564 21842 18346 20973 14323 12791 20455 19968 15338 21419 13838 20667 17695 15684 12999 8875 21907 19488 22661 17452 17699 15697 16538 793.8662@5.8402147 68259 59358 60469 56751 58012 67140 68472 62992 65105 76393 67066 65803 65124 67129 65963 68771 62504 70818 50819 56703 65652 66869 55058 69699 31332 68295 60432 61300 56387 46626 66397 62996 62499 60822 59111 56602 56596 C15 H2 O17 290286 259879 266213 222650 223420 261175 289216 234300 284154 336739 293207 266054 268500 259462 209603 279115 230792 288970 191642 201619 259887 245223 201135 264596 190316 285103 229818 214738 195091 134167 285633 240371 277227 265652 224649 203455 234366 342.1162@5.840313 1 1 1 1 1 1 1 1 1 1 1395 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2559 1759 1 1 1 1 1 1 1 2-Naphthylamine 1 13577 10610 8199 9192 16200 1 5821 11765 20600 17777 17814 15517 10017 1 1 12124 1 8044 12718 11508 8192 7548 20408 8997 11559 1 12551 7272 1 10537 8609 1 5741 10540 1 4938 C24 H10 N7 O22 1 4391 2985 1 1 1 1 1 3301 5049 5642 3711 1 1 1 3746 5467 1 2216 5165 2491 1 1 5657 2810 3874 1 1 2614 1 1 1 1 2068 1 1 1 C23 H4 N O25 S 95385 84002 89580 77055 74443 97509 94815 81787 81924 110097 91199 87441 90793 91157 79256 89890 85396 91336 71738 69603 87796 82612 70555 93795 71343 93415 81190 65612 71010 52996 96053 83767 91391 85252 77357 70279 80705 C3 H2 N3 O3 9498 7910 1 8371 8842 1 9646 8677 1 11037 8320 1 8296 1 1 10050 8525 9188 8489 1 10743 10015 1 1 1 1 1 1 1 5456 1 10335 9310 9515 9515 7819 1 C24 H4 N2 O20 S 13024 10578 1 10249 10707 13158 11855 10678 1 15573 14536 10647 1 12993 11645 13864 11375 13114 6728 9392 11655 10249 8912 11739 7784 14424 1 9592 1 1 12266 10095 11515 13282 9485 10112 10271 C11 H14 N O7 105734 425406 270935 192828 169776 438202 197770 103955 365555 529192 403011 448357 357216 268801 105119 273678 251491 156966 159717 330275 315407 151935 188439 532619 154825 202629 130897 366904 234810 54065 371887 258925 446470 162226 274373 114303 115227 C10 H4 N2 O5 S 10807 9772 10019 1 1 11397 10624 8985 11843 11470 12675 11161 1 12595 10011 10837 9506 12402 8759 1 1 1 9931 12708 1 13577 1 9565 1 1 12758 10918 11151 12032 10172 7623 1 C38 H4 N4 O6 1 5159 3336 1 1 4896 1 1 3283 7887 6792 6813 4684 4458 1 5167 1 1 3847 6054 3486 1 1 7630 1 4742 1 5537 3077 1 1 3089 1 1 1 1 1 Indole - 5.8447213 18469 46124 33186 23755 25505 48146 26367 16504 39011 58463 52018 48083 43519 34307 18637 43809 35961 1 25688 43360 31948 19998 24308 58532 28600 33327 22970 38919 27636 1 43035 29041 53013 20953 33020 17282 16995 C19 H14 N3 O10 S 6329 20808 12475 11076 10326 24367 12682 1 17532 29979 23455 22051 20253 13908 5644 19633 17859 9162 11513 18734 18559 8543 12001 29547 10362 14572 8368 19138 12477 2195 17935 12078 25052 9409 16052 6703 7733 C12 H14 N3 O13 9941 29310 20679 17450 14741 32093 17421 9268 24806 40407 34906 32769 29600 24092 8798 27817 22025 15861 15762 26705 23919 12770 15066 44742 15735 19462 11260 25832 15630 3062 25692 18568 37076 11480 19378 9700 8506 Tryptophan 141018 298279 222116 196017 203980 323018 219339 141517 254549 390532 380011 335788 300871 255315 136675 309647 288670 195564 203908 305331 219803 163520 184438 397264 216872 277686 186721 278426 197947 64918 280953 191598 336111 141700 227396 145563 136405 C17 H12 N O2 S 1 11933 1 6758 5078 13023 5693 1 9957 16647 14832 12872 11042 8443 1 8399 7321 5495 4919 11139 9309 3840 6041 17740 5766 7293 5055 10716 7143 1 10661 6336 15985 4215 9394 3383 1 Pyridafenthion 13875 41547 29034 23332 19872 47323 22555 11686 36287 58434 48185 47174 40240 29509 12750 34796 30009 18323 18688 37109 31541 16971 19384 57396 19775 29416 16888 34441 21231 3960 36531 25301 49175 15273 27020 13317 11172 C10 H12 N O5 16260 67308 43451 29721 27158 66377 31187 18052 60479 85864 62848 69923 55765 42938 15983 43914 39737 22464 24632 48379 50202 24649 30530 78573 21994 32107 18759 52378 34108 7473 52182 39980 72377 23792 40663 17145 16832 C25 H10 N3 O12 3283 10929 6661 5868 4889 9328 1 1 9574 14116 10979 11542 10697 7420 2313 8024 9273 4889 4077 8934 8642 1 5135 13607 4812 9012 5273 10177 5706 1 9876 5975 11140 3538 6373 3163 1 680.0013@5.8459635 1 1 3030 1 1 4608 2491 2062 1 5257 6825 5106 3925 1 1989 3780 1 1 1856 3840 2706 1 1 1 2088 3738 2639 1 1 1 1 1 6030 1 1 1 1 1247.1154@5.8483214 1 1 1 1 1 1 1 1 1 1 3141 3027 2457 1 1 1 1 1 1 1 1 1 1 2472 1 1 1 3300 1 1 2748 1 1 1 1 1 1 1501.0734@5.8396635 1 1 1 1 1 1 1 1 1 1 1601 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1632 1 1 1 919.5755@5.8564835 1 1 1 1 7619 1 1 1 1 1 2487 1 1 1 1 1 3046 1 1 1 1 1 1 1 1 1 1 1 2630 1 1 1 1 1 1 1 9869 1303.7708@5.859 1 1 1 1 1 1 1 1 1 1 4630 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 873.5401@5.858118 27503 1 9375 1 1 1 1 67649 1 1 12549 1 7661 26677 22026 38376 37767 55703 1 1 1 1 15008 1 1 1 1 1 1 1 1 1 1 1 1 37192 51040 1106.816@5.8449717 3370 3015 1 1 1 1 1 1 1 6019 2349 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 312.1758@5.8670955 1 51810 47156 1 1 54538 1 47372 65423 53978 43239 52987 1 1 1 1 1 1 1 1 55148 1 1 43086 1 1 1 1 1 1 1 1 52770 61581 1 1 1 340.2068@5.8650265 25192 28672 27522 1 1 1 1 1 37292 1 25306 1 1 29991 1 30415 1 1 1 1 34411 1 1 1 1 1 1 34640 43885 1 1 46962 28931 1 27284 1 1 C18 H30 O3 S - 5.8350883 45313 50299 59656 53890 1 64096 45498 1 72537 49099 38806 70889 50147 59253 1 50760 1 49438 1 54115 53414 52723 60835 56275 1 1 1 78256 77752 76774 65004 81768 71058 65042 68958 1 53455 917.559@5.841855 1 1 1 1 1 1 1 66270 1 1 1459 1 1 6069 1 1 1 1 3936 1 1 3482 2804 1 2749 1 1 1 1 1 1 1 1 1 1 53982 1 203.9364@5.860064 6361 5189 6621 6146 7698 1 8804 1 5572 6496 5885 5316 1 7809 7536 7094 7586 9735 6663 7218 1 8032 9016 6994 5827 7903 8556 5448 8462 8448 6765 8271 1 6178 7736 9289 10455 491.2636@5.8646026 1 1 6184 1 1 1 3789 9335 1 1 4685 1 1 1 1 1 1 7492 3292 1 1 10223 1 1 1 5255 6722 1 1 1 1 1 1 1 1 1 1 869.5589@5.8690066 29017 1 1 3588 13391 1 1 22954 1 1 3761 1 1 6710 27408 14778 1 17528 3535 1 1 6594 4132 1 23075 1 16731 1 1 6735 1 1 1 1 1 1 9220 C11 H4 Cl2 N6 O3 S2 1 3172 1 1 1 1 1 1 3480 1 3905 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2631 1 1 3700 1 3267 2626 1 1 1 C12 H8 Cl2 O3 S2 1 4119 1 1 3867 4274 4393 1 4003 4629 4146 4462 4228 3529 1 1 1 1 3137 3584 1 1 3515 3369 3373 4958 1 1 3527 1 1 3729 3914 3481 1 1 3749 417.89@5.912503 1 1 1 1 1 1 1 1 1 1 2299 1 1972 1 1 1 3415 2519 1 1 1 1 1 1823 1 1 1 1 1 1925 2166 1 2141 1 1 1 1 265.9416@5.912211 1 1 3381 1 1 4290 3557 3988 4210 3929 3744 5593 1 4165 1 1 1 3912 2449 1 1 1 1 1 2898 1 1 1 4574 4183 4837 4696 3108 1 3631 3541 1 669.774@5.905406 1 1 1 1 1 1 1 1 1 1 2661 1 1 1 1 1 1 1 3133 1 1 1 1 1 2442 1 2959 1 1 1 1 1 1 1 1 1 1 433.8633@5.9111614 1 1 1 1 1 1 1 1 1 5718 2658 2499 1 1 1 1 1 1 2092 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 197.955@5.9230614 1 1 1 1 1 1 1 1 1 1 3520 1 1 1 1 1 1 1 1 2839 3775 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C8 H4 Cl2 O5 S 1 5408 1 6338 1 6376 8003 1 7002 1 7082 1 1 1 1 1 1 1 1 5702 1 7961 1 1 1 1 8640 7583 6454 1 1 1 8675 1 1 6603 1 619.7589@5.9214673 1 1 1 1 3018 1 1 2712 1 1 4925 1 1 1 1 1 1 1 1 2397 1 2271 1 1 1 1 1 1 2752 1 1 3989 2120 1 1 1 2262 771.7089@5.922668 1 1 1 1 3242 1 1 1 1 1 2313 1 1 2706 1 1 1 1 1 2014 3244 1 1 1 1 1 2668 1 1 1 1 1 1 1 1 1 1 937.6307@5.9209385 3575 1 1 5027 6571 1 1 1 5830 1 3016 1 7507 1 3539 1 6743 5410 1 4623 2694 1 1 1 5478 6732 1 6088 4204 2086 5530 8591 6017 6169 1 5837 2980 701.7224@5.922213 1 3770 1 5089 8467 1 3768 1 1 3806 4811 7176 4238 1 6400 3243 1 1 1 1 4599 1 3747 4213 4050 5541 6315 1 1 2815 4345 5615 4705 5401 4719 4056 4111 381.8502@5.9212914 1 1 4527 1 1 1 3652 1 1 1 3483 1 3739 1 4187 1 3116 1 1 1 2873 1 1 3401 3577 5930 5416 1 1 1 3352 1 3276 4036 3907 3272 1 C17 H5 Cl3 O9 S5 1 4098 1 5544 6196 4692 5029 1 1 6418 5367 5771 1 1 4980 4913 1 1 1 4377 4991 5992 4773 4780 5424 7308 6997 4641 4901 4580 5159 6065 1 5840 5320 5228 4622 297.8896@5.920591 6368 3954 5578 1 5198 4002 3706 1 5408 1 5206 5748 4118 1 6298 1 4358 1 1 1 1 5901 3856 4372 1 1 1 4306 1 3102 1 1 1 1 4819 4169 1 869.6454@5.922386 3609 1 6076 5867 1 1 1 1 1 3005 6404 3103 2172 2465 4323 1 5754 1 1 1 1 3421 1 1 2859 8811 10037 1 1 1 4966 3599 1 1 7028 2888 2722 685.7477@5.9238005 1 5343 1 1 1 1 1 1 1 1 5952 1 1 1 1 1 1 1 1 1 1 1 5337 1 1 1 1 6179 8792 1 1 1 1 1 1 1 1 785.6842@5.9230633 4421 3484 4091 3730 4836 1 7348 1 1 3367 4089 1 3547 1 1 3050 1 1 2151 3550 1 4958 1 1 3811 1 9805 1 1 2714 7648 1 4354 1 4593 1 1 PE(O-20:0/22:0) 8788 4134 1 4163 1 1 1 1 7929 1 8238 9466 4838 1 1 1 10428 3106 1 7019 1 1 7270 7305 8641 1 9677 8572 7480 3291 8496 9549 1 9241 8051 1 8657 533.7991@5.9210396 1 1 6499 1 1 1 1 5757 1 5843 5776 1 1 1 5261 1 6498 1 1 1 4706 1 1 1 5324 6987 6382 5884 5111 3866 1 5660 1 5495 1 4275 4876 C17 H3 Cl3 N O4 S5 1 1933 1 1 3207 1 1 1 1 1 2546 2790 1 1 1 1 1 1 1 2498 1 1 1 2065 2364 1 4002 1 1 1 1904 1 2980 3349 1 1 1 633.7347@5.9219494 1 1 1 1 1 1 1 1 1 1 1742 2490 1986 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2091 1 1 1 1 1 1 2212 1 1 C3 H2 N2 S2 17158 14256 15418 13458 17123 12484 1 16444 14963 15853 13681 16864 13533 12628 17951 11771 15782 11542 12074 12877 13315 18513 12602 1 12787 17785 18525 12854 15804 12568 15057 1 14973 1 16388 12903 1 821.7241@5.9191093 1 1 1 1 1 1 1 1 1 1 2390 1 1 1 1 1 1 1 1 1 1 1 1 2370 2065 1 1 1971 1 1 1 1 1 3356 1 1 1 669.7738@5.9406962 1 1 2764 1 1 1 1 1 2348 1 2420 1 3331 1 1 1 1 1 1 2587 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 433.8641@5.940774 1 2810 1 1 2242 1 1 1 1 1 2816 1 1 1 2453 2978 1 1 1 1 3304 1 2429 1 2456 1 1 1 2442 1 1 1 1 1 1 1 1 517.8251@5.936986 1 3408 3646 1 1 1 1 1 1 1 2875 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3619 1 1 1 1 1 4170 1 3204 3118 1 653.7989@5.945278 1 1 1 1 1578 1 1 1 1 1 1885 1 1 1 1 2195 1 1 2649 1 1 1 2177 2175 1 1 1 1836 1 1 1 1 1871 1 1 1 1 501.8514@5.941457 1 1 1 1 2787 1 3250 1 2731 1 2418 3825 3030 1 1 1 2984 3535 3239 2376 1 2573 2882 2392 1 1 1 1 3265 1 1 2990 2073 2275 2291 2924 1 C8 H9 N5 O5 9890 7829 9184 9266 7695 8484 8424 7436 7799 9479 10428 9081 8496 7983 1 8132 9524 6857 1 5728 8117 8616 6158 6748 1 9621 9039 6156 6342 10129 7921 1 8672 7438 7081 5925 5740 N,N-Dihydroxy-L-tyrosine 4470 1 1 1 3968 6640 1 1 5276 1 5923 5430 4875 1 1 3160 1 1 1 4840 4193 1 1 7204 1 7904 4806 1 1 1 3923 3258 3966 4086 2896 1 3448 380.1551@5.9617715 1 1 1 1 1 1 1 1 1 1 2741 1 1587 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2015 1 1 1 1 148.0526@5.9681644 1 1 1 1 1 1 1 1 1 6311 4871 1 4716 1 3166 1 1 3230 1 6456 1 3093 1 8667 1 6672 1 1 1 1 1 1 1 4017 2766 1 1 C26 H12 Cl S 1 2351 1 1 1 1 1 1 1771 1 2326 1 1 1 1 1 1 1 1 1748 1 1 1 1 1 1 1 1 1 1 1 1 2141 2214 1 1 1 C9 H13 O7 44261 45570 38388 30982 47200 65558 39023 39552 59896 84155 63341 46835 57751 49542 33243 49409 52887 40863 58208 66864 54122 38150 32209 87193 43675 69175 47008 51901 41151 1 53630 35134 43639 43295 42556 29956 38923 C5 H13 N5 O6 92607 86056 93626 106876 86929 98233 96577 92016 93564 104333 100419 100105 84285 94660 85051 93892 94681 95171 69202 66869 92600 82418 81182 88140 69338 78490 76836 77544 71313 135249 97796 89477 92572 81383 80915 77421 73459 D-Phenylalanine 91601 94910 75020 66679 105750 139378 91318 80899 124051 166131 137779 91931 129529 107864 79478 111776 123325 83244 133854 159482 106640 81492 60073 191449 99626 162692 114303 111022 80140 35724 100122 76531 87572 92070 84739 65514 84793 C18 H26 N O2 S2 1 5440 1 3846 7990 15654 1 5174 12606 17753 11742 6333 11674 8050 1 7884 9943 4929 14947 21306 8514 1 1 27102 8645 14773 1 9422 5454 1 6990 3837 1 6198 1 1 1 C5 H11 N6 O 193990 174483 169963 231483 186837 200858 206623 189864 192448 220120 213738 201678 203539 198773 189309 202411 197804 198208 148928 154869 176593 181360 159883 184696 156211 187887 188069 151831 150282 422491 186095 167748 183793 161948 158725 156211 164761 527.0101@5.9755926 1 1 1 1 1 2227 1 1 1 1 2023 2535 1 1 1 1 1 1 1 1 1 1 1 2585 1 1 2318 1 1 1 1 1 1 1 1 1 1 C12 H26 N2 O10 21341 25450 16832 24999 24385 40705 22185 22866 36012 42027 37576 24894 34553 27496 18900 28443 31790 21653 31706 37624 28660 19378 16836 51258 20125 36134 23708 26818 19734 19427 27784 20290 24309 23575 22377 16046 20023 C10 H28 N4 O10 23424 22285 19892 40467 21945 26706 26879 22716 23394 25463 26306 26845 23186 24552 23014 23486 23387 26204 16705 16173 24937 21716 19728 21334 15477 19927 22276 19283 17534 107188 24851 18789 24914 19758 19388 18528 20213 459.0218@5.971157 2244 1 1 3068 1661 1 3778 1 1 1 2344 1 1 1 1 1 1 2441 2724 1 1 1 1 1 1866 1 1 1 1 1 1 1 2560 1 1 1 1 C18 H15 N S 6123 13043 7520 4552 11392 12808 6415 1 14175 16262 10480 10148 11162 6820 5629 7728 1 1 8305 18512 8752 8554 1 16329 7625 14485 10303 6089 9268 1965 8121 1 9174 7250 4531 1 8416 369.0407@5.975792 1 1 1 1 1 1 1 1 1 2893 1699 1745 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 304.1029@5.9771028 1 1 1 1 1 1 1 1 1 1 1676 3265 6814 1 1 1 1 1 1 1 1 6850 1 4045 2392 1 1 1 1827 1 1837 1 2599 5984 1 1 1 C7 H17 N5 O7 11003 20311 15203 16101 17300 14114 13135 10936 18898 18398 16987 15142 14754 9160 13396 11966 13198 10236 8894 15646 10225 16035 8756 16182 12910 14108 15899 9209 13606 20250 11527 9931 14348 13796 7641 8310 13540 375.061@5.976001 3618 1 1 1 1 1 4149 4090 1 4259 5334 1 1 1 1 1 1 4289 3988 3557 1 1 1 1 3292 1 1 1 1 1 1 3625 4179 1 1 1 1 Benfuresate 7189 10240 8305 11647 9130 12077 8935 1 11007 9665 12007 8744 1 10048 9553 10115 1 10469 9163 1 11400 10578 9912 11314 9156 5933 1 1 13345 30701 14284 12799 10476 10892 9840 10683 9622 662.9842@5.9791217 1 1 1 1 1 1903 1 1 1 1 2615 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2847 1 3543 3007 1 1876 1 1 1 1 621.8525@5.9743395 1 1 1 1 1 1 1 1 1 1 1388 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1440 1 1 1 1 1 1 1 1 1 537.8906@6.0405593 1 1 1 1 1 4285 1 1 1 1 6926 4562 3472 1 1 1 8064 1 1 2782 1 1 1 3848 1 4251 1 1 1 4208 1 1 1 1 1 1 1 1613.9838@6.09 1 1 1 1 1 1 1 1 1 1 40264 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1653.976@6.095 1 1 1 1 1 1 1 1 1 1 35516 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1420.9927@6.096 1 1 1 1 1 1 1 1 1 1 27609 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1113.993@6.097 1 1 1 1 1 1 1 1 1 1 49871 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 806.9933@6.1 1 1 1 1 1 1 1 1 1 1 1542582 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 195.1108@6.107989 3345 1 1 1 1 1 1 1 1 1 2296 1 1 1 1 1 1 1 1 4450 1 4446 1 3593 1394 4217 5554 1 1 1 1 1 1 1 1 1730 1 C9 H15 N4 O4 20093 17736 21894 8611 23960 17275 18465 16120 29463 28687 21089 22462 16855 9810 13978 11213 12147 5941 1 28269 13256 26841 4975 23638 13139 40795 32281 11346 11955 1 8516 7733 20964 18781 11648 1 12114 C11 H26 N O7 41413 17245 23981 11473 28794 30602 24040 27970 39969 50484 33581 24097 28626 18293 15317 18351 14491 10924 8666 44632 22528 25958 1 52571 15417 71185 40330 22015 11294 1 10942 15226 24653 22694 25994 14561 14844 4,4''-Thiodianiline 18749 18818 13524 14946 22283 28620 17015 17715 23539 29199 24303 18297 24682 18620 13817 20285 19188 13946 1 24838 24248 15978 9990 35359 16251 21808 14309 24944 1 7497 17476 20725 18546 18593 21762 15697 11835 C7 H11 N4 O3 45776 27347 34208 24738 36652 41181 37064 39874 46425 50460 42244 36303 39406 33703 28563 30951 28508 25141 20206 43415 34020 35664 18155 52650 28585 65127 49187 36943 27761 11613 27426 31030 36906 36078 36861 29136 26814 L-Leucine 118023 68713 68344 55832 97173 116186 84998 91403 102702 156506 127090 80491 109174 72952 66461 77364 66883 57705 8880 124113 71265 82938 38732 157915 74295 168203 99788 83788 49202 20152 58492 61814 85011 78324 82060 55047 55783 194.1031@6.1084948 3199 2637 1 1 1 3436 1 1 4362 4000 4568 1 1 2784 1 1 3801 1 1 1 1 1 1 1 2742 5312 1 1 1 1 1 1 3902 1 1 1 1 521.9168@6.127399 7972 1 1 16108 1 1 1 1 3510 1 12491 1 1 15527 1 1 1 1 3553 10156 1 6952 1 1 1 15743 7612 2969 1 1 1 20810 1 1 20263 1 1 656.9842@6.1823425 1 1 1 1 1 3183 1 1 1 1 2587 1 1 1 1 1 1 1 2292 1 1 1 1 4009 1 3161 1 1 2121 1501 1 1955 1777 1585 1 1 1 4,4''-Thiodianiline - 6.182754 11340 8500 8295 8321 1 9673 9955 8180 10626 15218 12904 13195 15424 6210 6833 10249 7689 6269 6743 11897 12952 7594 1 16151 7860 14356 11147 12038 1 1 7883 9082 9009 8483 11226 7874 7808 521.0108@6.183123 3686 1 2426 2441 1 1 1 1 1 3620 3290 2473 1 1 1 1 1 1 2590 1 1 1 1 4370 1 1 3735 1 1 1 1 1 2878 1 1 1 1 C15 H17 N S 11350 11156 8354 6892 9139 9749 6944 5682 11049 18741 11830 11102 11671 1 1 1 1 1 2907 15091 1 6518 1 14670 5810 17981 9664 8597 6226 1 5388 4002 6969 8062 7040 2706 1 C11 H10 N2 O6 1 8091 1 1 1 1 3755 1 5164 18924 8836 1 2664 4085 1 1 1 1 5612 12647 5500 1 1 10754 1 1 5222 6054 1 1 3795 1 1 1 1 1 1 542.9925@6.184052 1 1 1 1 1 1 1 1 1 1 3297 3086 1 1 1 1 1 1 3185 2956 1 1 1 1 1394 1 3058 1 1 1 1 1 1 1 1 1 1 453.0228@6.1822205 5302 3699 1 1 2498 4110 4024 1 1 7897 3763 3110 2911 1 1 1 1 1 3446 5423 4062 1 1 1 2279 1 1 3509 1 1 1 1 3113 2800 1 2459 3638 C22 H7 N O2 1 1 1 1 1 3534 3729 1 3175 7620 4787 1 2412 3719 1 3324 2196 1 1 5966 1 1 1 7060 1 5017 1 3848 3079 1 2216 1 3217 2411 1 1 1 Tetrahydroneopterin 1 8009 3229 1 2169 6059 1 1 3970 14376 5987 5573 1 1 1 2764 1 1 1 12611 1 1 1 8411 1 1 6633 3298 1 1 1 1 1 2339 1 1 1 384.1289@6.184574 1 1 1 1 1 1 1 1 1 1 11411 1 1 1 1 1 1 1 1 20526 1 1 1 17312 1 1 1 4305 1 1 1 1 1 1 1 1 1 C13 H18 N8 O3 13547 8724 1 1 3428 8643 1 1 7026 23729 12675 6305 1 1 1 5708 1 1 3645 16619 6941 1 1 18392 1 12743 7805 7127 3497 1 3123 1 5354 4884 1 1 6666 C9 H7 N4 O2 20792 20388 8806 9085 7428 16383 11104 6532 10478 40175 14159 11483 8743 9567 1 12791 8814 7435 11155 29720 11866 5503 1 31768 1 20659 17449 16583 8369 1 7664 5281 10313 9790 8606 4063 12389 C10 H9 N4 O4 36366 27917 20383 16262 17127 27482 25184 13772 21490 51125 33082 1 15931 19858 10302 22563 20633 16444 20375 1 21768 9925 10588 1 11146 28509 24775 1 15713 1 15231 11672 20511 17461 18491 8613 19995 C10 H20 N8 O2 18802 7471 1 1 9059 1 10383 1 13644 22264 18337 11320 17352 1 1 9841 1 1 3716 17463 1 1 1 23710 5335 26924 1 15370 1 1 1 1 10233 11346 15901 1 1 C14 H15 N S 4576 4352 1 1 2761 6610 4971 3983 7328 7981 5626 3330 5895 1 4783 4488 5221 1 2868 4027 3685 4808 1 6913 2132 7147 6485 4545 4203 1 1 2610 4215 4618 4115 1 1 L-Isoleucine 60753 40844 37098 41256 50003 45711 44775 41216 52772 75495 69481 45732 62284 29950 36967 45767 36738 27756 23920 60532 44805 42955 19535 63930 37452 85932 45681 47049 26146 13372 33151 36344 45108 43592 52115 35395 41481 DL-Tyrosine 123532 25637 26343 26912 74395 32933 33516 62464 86447 34846 121089 89991 39773 71423 28433 29731 24569 60633 17009 128674 72427 53387 43737 43789 57532 46833 99747 36071 23719 20409 52253 24585 63256 70981 37774 24614 84013 194.1031@6.1841745 1 1 1 1 1 1 1 1 1 1 3218 1 1 1 1 1 1 1 1937 4466 2964 1 1 1 1 5321 1 4076 1 1 2145 1 2635 1 1 1 1 N-Acetylgalactosaminate 3590 5016 1 1 2195 1 4699 1 1 1 6672 1 2752 1 1 1 1 1 3452 7740 4208 1 1 1 1 1 1 5034 1 1 3445 1 1 4128 1 1 1 Penicilloic G acid 1 13555 1 1 1 1 1 1 6074 45723 15616 5501 1 8252 1 1 1 1 1 18560 1 1 3145 12796 4118 4967 1 7788 1 1 1 1 5859 1 1 1 1 C10 H24 N O7 S 1 33892 1 1 4336 23423 1 1 28139 75977 46472 18267 23400 16749 1 19637 20655 9963 3986 38242 16267 6311 1 32946 21083 26167 13022 23494 1 1 14765 9957 23237 23079 19210 1 1 370.1154@6.194 1 1 1 1 1 1 1 1 1 1 1744 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 234.0289@6.194845 1 17860 6265 6338 1 13714 1 1 15094 35724 18811 11256 8895 14656 1 9791 15154 7593 1 1 1 1 10161 1 14598 6093 1 11351 6924 1 1 8197 11729 1 1 1 5315 Forchlorfenuron 1 6719 2231 1 1 4912 1 1 1 11748 7328 1 1 4692 1 1 1 1 1 6370 2314 1 1 3761 4718 1 1 1 1 1 4640 2281 4693 1 2735 1 1 212.0598@6.194878 1 1 1 1 1 1 1 1 1 8298 5197 3132 1 1 1 1 4703 1 1 3264 1 1 1 1 1 1 1 1 1 1 1 1 2408 1 1 1 1 Oxolinic Acid 1 21504 1 1 2625 1 3794 1 13206 37802 16652 11323 6654 9344 1 7097 12052 1 1 17619 1 3337 1 11103 11535 1 5862 7873 3285 1 6330 1 8592 7658 4731 1 5570 C10 H18 N5 O3 S2 1 44447 4630 4573 1 19866 1 1 22542 117724 46300 14494 1 27421 1 17358 31960 1 1 37756 7689 1 16574 19796 31580 9585 1 14357 1 1 13526 1 19005 14995 1 1 1 624.9621@6.1978126 1 2127 1 1 1 1 1 1 1 1 1895 1 2097 2740 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2057 1 1 1 1 L-Methionine 1 47248 18224 17127 8522 30563 13099 1 31929 87665 56071 25730 24649 39364 5227 33388 47532 23664 11705 44730 19859 10577 32581 33289 43542 24324 16813 29034 13547 6462 27696 16702 31096 27155 20697 12693 18371 C5 H13 O7 S 8623 67845 31519 24810 13809 53878 25643 1 52325 94612 69871 48097 38974 63771 8527 46166 65771 37809 19069 54923 34263 15496 47643 49654 63192 33459 29836 54513 24790 10763 51134 26761 45990 43107 36013 21033 28386 488.9862@6.1975493 1 1 1 1 1 2848 1 1 1 2820 2719 1836 1 1 1 1 1 1 1 1 1 1 1 1 3104 1 1 1 1 1 2254 1 1 1 1 1 1 556.9746@6.196124 1 1 1 1 1 1 1 1 1 2449 2264 1 1 1 1 1868 1 1 1 1 1 1 1 1 2445 1 1 1 1 1 1 1 1 2025 1 1 1 282.1189@6.204653 3157 2208 1 1 1812 1 2463 1 4153 1 2765 1 2908 1 1 1 2883 1 1 1 1 1 1 3884 1 1 1 1 1 1 1 1 1 1 1 1 1 331.0812@6.207 1 1 1 1 1 1 1 1 1 1 2245 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 318.086@6.2102942 1 1848 1 1 1 1 1 1 1 34855 2396 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 408.1435@6.2077847 1 1 1 1 1 1 1 1 7646 1938 4053 1 9302 1 1 1 1 1 1 1 1 9248 1 3194 1 1 1 1 1 1 1 1 1 1 1 1 1 1''-Acetoxyeugenol acetate 1 13288 1 1 1 1 1 1 8485 1 12001 4597 1 1 1 1 9439 2908 1 1 1 1 5664 5982 6697 1 1 5412 1912 1 5543 1 4968 6676 5116 1 3264 274.0594@6.2137427 1 2368 1 1 1 1 1 1 1 7362 3528 2157 1 1 1 1 1 1 1 1 1 1 1 2218 3443 1 1 1 1 1 1 1 1 1 1 1 1 169.0741@6.213795 1 1 1 1 1 1 1 1 1 1 3121 1 1 1 1 1 2587 1 1 1 1 1 1 1587 1 8740 1 1 1 1 1 1 1 1 1 1 1 C26 H16 N2 O2 2923 4115 1 4079 2893 3620 1 1 6762 8467 6350 3209 3149 5314 1 4462 3852 7828 2697 4060 1 1 1 7752 3014 4547 1 4300 3300 3538 7648 5266 4579 4273 4906 3769 1 335.9839@6.2095246 1 4260 1 1 1 1 1 1 1 1 4945 2646 1 4435 1 1 3985 1 1 1 1 1 3043 1 4564 1 1 3575 1 1 4523 1 2920 1 1 1 1 C9 H11 Cl N3 S 3643 3816 3166 1 4417 1 1 1 3962 1 3791 4417 5392 3125 1 3964 1 1 1 3118 1 4056 3784 5205 4162 3630 1 6406 4978 4924 1 5008 4320 1 1 1 3568 400.9934@6.214135 1 1 1 1 1 1 1 1 1 1 2335 1 1 1 1 1 1 2083 1 1 1 1 1 1 1 1 1 1567 1 1 1842 1 1 2092 1 1 1 197.0304@6.2129393 1 1 16480 13738 13195 16700 1 15893 1 22167 14642 13604 1 1 1 1 15434 1 11703 1 1 12178 1 1 12138 18549 1 1 1 18518 17021 15649 17319 17648 13058 1 1 311.0731@6.216 1 1 1 1 1 1 1 1 1 1 1423 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Pyroglutamic acid 74845 1 60360 60279 1 1 1 55469 68095 1 62338 1 49798 50527 52098 50542 64079 1 1 50410 44019 1 1 1 47828 74184 47686 1 35276 65203 49055 49014 50390 65320 1 37874 47349 342.1168@6.213062 1 1 1 2870 1890 1 1 1 3179 4760 3821 2208 2173 1 1 1 1983 1 1 2452 1 1 1 4802 1 2879 2252 3567 1 1 1 3408 1 1 2611 1 1 171.0144@6.2171 1 1 1 1 3493 1 2649 1 3021 1 2888 3232 1 1 2463 3907 1 1 1 1 3862 1 1 1 1 1 1 1 3159 2824 2832 1 2475 1 2431 1 1 C16 H O7 S2 1 4826 1 1 7695 6628 6059 6913 6033 1 6158 1 1 1 5482 5838 6598 6317 7314 1 1 6386 5358 6566 6178 5644 1 1 7737 6629 5943 6791 6821 1 5829 1 4971 3-Oxoalanine 1 3483 3476 1 1 3866 3145 5801 5360 1 4970 1 1 3404 1 1 4046 4545 4406 4835 1 1 4532 4789 1 5144 3851 4899 5368 1 1 4459 3789 1 4888 4089 1 413.8595@6.226 1 1 1 1 1 1 1 1 1 1 1789 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 188.0794@6.300283 1 2076 4894 6058 4016 4110 1 2053 1 8725 3932 1 2414 4827 1 2514 1 1 1 1 1 5115 1 1 1 16867 1 1 1 1 1 1 4092 6394 1 1 5242 693.4557@6.317828 33470 1 1 6774 8101 1 1 33553 1 1 5143 1 1 1 15289 3436 5410 17697 23537 1 1 2691 1 1 53621 22591 47379 1 1 1 1 1 1 1 1 10672 5633 C36 H69 N2 O3 S4 6970 1 1 5194 1 1 12560 12277 1 1 2967 1 2031 6483 10784 11095 7355 12531 4532 1 1 7083 5902 1 1 13619 9659 1 2669 3857 1 1 1 1 1 10636 11332 C10 H18 N5 O3 10660 1 7541 9571 1 14145 6361 7824 10834 17716 11879 1 12822 9819 1 9846 8523 5907 1 11912 1 4693 1 20476 7184 14893 1 11719 4410 1 6813 9186 9747 1 13997 8761 1 389.0284@6.334286 4368 1 1 1 2863 1 1 1 1 7985 5311 1 5266 1 1 4439 1 1 1 1 3928 1 1 7214 1 6002 1 1 1 1 1 3994 1 4711 5431 1 1 Valine 57625 40966 33820 43101 38387 63989 43204 44685 1 79884 58119 39761 56167 44318 38516 51085 41984 37881 9342 48369 44936 32559 28055 80789 48623 105295 40529 50699 25364 20011 26405 35646 33305 42837 56868 39746 42467 C37 H49 N14 O2 7642 1 10604 7942 1 1 36972 27329 1 1 9562 3535 9628 12250 24721 23195 15312 39275 6640 1 1 13159 12012 1 5963 22186 19963 1 4732 15427 1 1 1 10210 3726 28377 30671 665.4257@6.3736157 43376 1 1 1 18634 1 13568 28874 1 1 12177 6240 5985 7139 44204 10328 11910 23477 41108 3926 1 10304 6957 4613 124377 59462 103942 1 1 17317 1 1 1 1 1 13126 1 C6 H9 N4 O3 24633 1 19911 24140 7530 31991 19542 20149 2794 38040 2002 18797 14306 27033 20052 26662 23537 21095 16438 29744 26642 21094 18408 35613 18811 1 18955 1 1 1 1 27585 25382 1 26349 22080 23538 853.5666@6.41075 62539 1 1 21958 53671 1 11229 17785 1 4528 21118 1 11720 18552 62073 22845 31836 24540 22976 9052 1 21634 12167 1 48150 122713 116038 1 6591 17796 7400 1 1 1 1 12325 21389 117.0793@6.398121 1 1 1 1 1 1 1 1 1 1 2123 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5001 1 1 1 1 1 1 1 C37 H61 O7 S2 8081 1 6581 6198 1 1 21603 1 1 1 7432 1 8560 9883 1 14145 13097 25617 6134 1 1 1 9416 1 21056 21026 20977 1 4939 10194 1 1 1 8935 5783 1 30189 Argiotoxin 659 25243 1 9222 10909 4673 1 41800 57101 1 1 12061 1 1 12240 24723 20995 17732 43743 15672 1 1 16648 8737 1 12245 30681 26013 1 6960 18432 1 1 1 8223 1 26901 39924 853.5668@6.4974546 66437 1 1 18168 50648 1 10834 18212 1 2993 17350 1 9923 14823 66865 18680 27894 26018 14736 7453 1 19981 7565 1 44055 123574 118582 1 1 1 1 1 1 1 1 9906 17416 653.3894@6.5037866 25044 1 1 18299 13993 1 39858 44491 1 1 10450 1 1 9536 1 1 16156 38678 1 1 1 16745 11756 1 17509 51977 37442 1 1 16514 1 1 1 1 1 20865 30580 C41 H53 N O3 S 80631 1 8620 29459 32721 4928 66462 109608 1 1 21966 4342 1 19587 76563 33863 26034 74734 11853 10679 1 22275 20731 5731 79464 109345 115328 1 16747 7875 1 1 1 8305 5889 41665 45611 340.0844@6.521 1 1 1 1 1 1 1 1 1 1 3307 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 746.5563@6.570764 25892 1 25969 18902 4652 31154 47877 48996 20762 1 6266 1 1 44651 42996 46869 49042 52680 1 1 35949 1 41081 1 8821 43729 1 14839 1 1 1 1 4702 1 38676 44299 1 626.3622@6.5690584 1 1 1 1 1 1 1 1 1 1 8997 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14616 1 1 1 1 1 1 1 637.394@6.606385 69580 1 2232 13635 17856 1 24244 52415 1 1 6208 1 3314 1 42011 11665 8135 19386 23721 1 1 1 1 1 47663 58778 54471 1 1 16680 1 1 1 1 1 13905 13031 C35 H49 N6 O4 S2 1 24686 12318 1 8162 18253 1 1 29835 18241 5170 15288 15548 9016 1 1 3332 1 1 10142 14342 6048 7806 14119 1 1 1 15392 9791 1 15864 22043 25427 10690 9989 1 1 C29 H53 N6 O2 S3 1 221389 125058 8254 73199 170205 15155 1 276549 164562 59700 141231 154262 82366 3312 41868 46263 8797 11169 96650 134290 54399 74789 134882 8634 10888 12202 151410 92889 19665 136601 196460 226919 101429 96223 20241 12072 616.3533@6.6168985 1 1 1 1 1 1 1 1 1 1 1490 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3726 1 1 1 1 1 1 C27 H49 N6 S3 1 23774 11205 1 6980 16617 1 1 28171 16306 5148 14575 13631 6494 1 1 3379 1 1 9439 11696 4338 5029 13218 1 1 1 11774 8583 1 14449 19768 22749 8545 8195 1 1 748.5715@6.6531053 1 1 1 1 1 1 72280 1 1 86883 8617 1 1 1 1 1 1 1 1 1 1 52611 53468 1 3959 1 1 1 14966 11100 19754 1 8221 1 1 1 1 583.3841@6.696974 1 6937 1 1 1 1 1 1 11608 1 2670 1 1 1 1 1 1 1 9915 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C29 H44 Cl N5 O2 1 27439 10370 1 8264 16772 3924 1 40202 23868 8925 10763 19898 11970 1 6720 7316 1 2766 16973 19194 9088 8245 19671 1 1 1 14233 13951 1 15268 17797 23455 10821 21800 5427 1 C28 H59 N5 O2 S5 1 24257 11719 1 7834 16110 1 1 33321 19499 8140 12760 18345 10710 1 6985 5223 1 2955 16079 23305 5871 1 18795 1 1 1 13517 15193 1 15026 17124 25321 9913 20056 3974 1 C26 H59 N7 O6 S5 1 15009 6718 1 5324 10445 1 1 18803 11628 5595 7528 11080 7250 1 4087 1 1 1 9316 11871 1 1 14253 1 1 1 7961 8672 1 12163 10866 12068 6385 10661 1 1 C29 H55 N3 O3 S3 16372 254178 105214 15820 116231 151103 46454 7600 351781 221398 87091 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11213 1 1 20068 13140 1 1 14599 22367 1 15452 17319 16915 16184 C29 H49 O7 13838 17169 26810 6633 28128 14503 24724 28334 17668 14818 18108 23491 19305 20042 17394 20036 16505 23279 12596 11123 13036 26080 13469 13208 10812 23667 24130 15654 17978 1 18290 25439 23039 15650 19141 19893 18065 773.33@6.6559944 3711 1 1 1 7170 1 6320 6829 1 2869 4677 4103 1 4041 4754 4686 3968 4698 3226 1 3794 6993 1 3321 1 4164 1 3053 4200 1 1 8521 4130 2933 4055 5803 1 C29 H51 N3 O8 130478 163049 243649 65242 240856 142245 224269 250912 163934 145821 172152 206253 1 174517 155691 167834 152806 195753 120942 107569 117558 226707 117121 112890 100518 202724 213682 135483 165063 41338 174776 237461 193162 105051 179631 175171 154064 D-Proline 7261 8560 4719 5038 1 8434 5843 1 11458 20827 13889 1 5479 8195 1 7800 10943 7572 1 13269 1 1 5387 12353 5070 10198 5859 7752 5963 2923 1 5580 5812 6285 1 1 1 C41 H51 Cl2 N3 O3 6675 8274 8007 1 10155 6438 5403 7440 11921 1 6755 7220 10527 10043 6495 6557 1 8811 8182 8257 13775 1 5685 11056 10693 7707 8703 8172 9737 1 17217 8385 8241 16998 5731 6943 7205 C33 H53 O10 80164 1 3946 21835 37402 1 29596 64669 1 2070 10849 1 7960 12239 70148 19551 16313 32523 34952 4965 1 13463 10252 1 69716 98071 92503 1 7347 19684 3019 1 1 1 1 20097 22709 255.9916@6.669484 1 1 1 1 1 1 1 1 1 3130 1620 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 256.1035@6.6671653 3633 5914 1 5792 1662 6265 1 1 1 10697 9439 1 1 8041 1 5336 6119 4556 2156 1 1 1 1 6417 1 1 1 1 1480 1 1 1 1 1 4116 1 1 771.3142@6.6721144 1 1 10924 1 1 1 3497 1 4686 1 2645 1 6211 3493 1 1 1 4462 3782 2768 3739 1 1 1 1945 1 1 3625 5597 1 1 3962 3417 4629 1 1 3698 C37 H57 Cl2 O2 S 22017 15088 15142 1 16633 14259 34739 12588 23623 24776 10305 15890 22112 34752 13077 28041 26280 17573 15166 15256 13586 19192 10958 19571 18403 32132 13698 13928 28602 1 14583 15400 28667 17389 11539 12564 14625 C32 H41 N7 O4 1 29973 14308 1 12140 16475 1 1 29878 21465 11370 6293 6155 8865 1 1 5845 1 1 16784 8082 4782 3339 12157 1 1 1 12836 8218 1 14228 20299 10924 4493 1 1 1 Gymnodimine 13667 24167 21503 4848 20983 19027 17817 17693 32162 17479 15468 18430 30606 25348 14361 16145 14893 23727 7830 20604 16363 25485 13658 24997 11684 25308 18656 16193 19553 5698 20450 22342 22010 19383 17329 14639 17111 567.3527@6.674654 130968 213968 184552 59133 201751 164341 155264 148074 296062 160382 147196 168624 373308 228942 124271 132378 134369 190614 134949 168260 145212 212611 117677 214072 53968 206020 158938 104195 182825 49157 171732 185452 185661 173797 140172 134535 156951 910.3367@6.7 1 1 1 1 1 1 1 1 1 1 1541 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 274.0016@6.7092786 1 1 1 1 1 1 1 1 1 1 5215 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1549 1 1 1 774.3642@6.7067394 1 1 1 1 1 4992 1 1 1 1 4962 2264 2949 6315 1 1 1 3025 1 1 1 1 1 1 1 1 2081 1 1 1 1 1 1970 1 4532 1 1 842.3513@6.70563 1 1 1 1 1 1 1 1 1 4459 3860 1 2201 3736 1 1 1 1 1 1 1 1 1 1 1 2328 1 1 1 1 1 1 1 1 2290 1 1 C31 H40 N21 1 6640 1956 1 1 6344 1 1 6108 10125 7517 1 1 9376 1 1 1 1 1 3278 1 1 1 4876 1 1 1 2772 1 1 3196 1 1 1 4414 2319 1 C27 H57 Cl N9 O4 S 1 14386 1 1 2746 1 5697 1 16584 18310 10601 5267 9793 16263 1 5835 6645 1 1 8339 4061 1 1 8717 1 5334 3373 4924 1 1 6860 3912 1 5182 7368 4247 1 686.3892@6.7085805 1 6806 1 1 1 6079 1 1 1 8289 1872 3878 1 1 1 1 1 1 1 1 2355 1 1 4247 1 1 1 2620 1 1 1 5374 5870 1 3924 1 1 C13 H13 N2 S3 14025 1 8847 1 1 28219 16923 1 11637 45233 21146 1 6096 24916 13098 21487 21814 1 1 15444 1 1 1 5095 1 1 13476 11847 1 1 14308 1 1 1 5439 12747 13021 C28 H35 N19 O4 8653 16192 12527 1 14759 16662 10018 7040 21987 15288 15574 13184 17604 18564 1 14102 16509 15187 14459 19631 12701 15419 12746 15694 7996 8748 11888 16066 17707 1 15861 15093 14186 13891 12136 13836 10720 C24 H49 N12 O2 S3 18158 41804 27474 9045 33760 35621 21989 14629 53688 36458 34837 27981 41624 40122 16682 29914 32010 32364 27429 41508 29751 30831 28054 37170 15124 19431 22257 33414 33008 12960 37703 31808 38533 31058 31706 25315 21060 595.3839@6.7133884 17127 28209 79652 10724 41126 69117 23707 27995 80974 22722 68246 22669 25967 58069 18739 23507 23038 75372 39638 60081 30712 90471 14133 56039 15037 103243 85874 29057 91164 5947 72637 93767 68258 19668 53272 64862 19455 C35 H49 N6 O4 S2 - 6.7101655 1 17474 27391 1 19848 20392 1 1 15124 14053 7921 22565 18011 5151 1 6237 6136 1 1 12127 20833 11448 12036 21319 1 1 2813 22109 27150 3668 22179 39497 31568 15063 14507 3149 1 Chaulmoogric acid - 6.7127714 4758 19356 10789 1 12109 13625 6001 1 20220 14778 10682 10976 17684 16352 1 9186 9755 12221 6824 14206 10239 8881 8878 13074 1 6902 7842 8742 12773 1 12252 11900 13258 9889 10906 7659 5621 C6 H12 N8 O4 39584 127221 38962 61877 29394 134606 56453 57628 104571 253767 145198 60884 77957 166074 32950 89619 83076 94905 13460 55697 35792 19270 34605 80526 22705 124527 54654 67019 1 20384 66965 39101 69838 57352 111914 43548 47151 C28 H49 N6 O7 S 5374 392719 486134 36027 317726 338208 40829 1 288535 283623 131874 343612 282872 120540 7496 95151 105374 19196 28730 184957 318644 183935 162697 365776 23333 47654 58206 343791 358690 49445 391997 722269 556062 258219 239334 50750 32753 C34 H49 O2 S2 1 46458 60945 1 38511 40062 1 1 37102 37411 16806 41804 37058 16459 1 12369 12841 2696 2463 22864 41633 23067 21288 42165 1 6045 5017 41243 46720 5119 45725 84847 69160 29935 30641 3857 2838 C30 H43 N7 O4 244883 929273 506350 116632 3472 648255 330185 6977 1007915 705101 574231 479560 739651 742601 197909 449416 473726 491469 343402 677416 420558 506090 360894 576588 156488 304198 9088 477403 535418 121895 550479 571884 630069 461022 486909 366486 273609 769.2993@6.70807 5030 6690 1 1 7332 7285 3827 1 1 1 5540 6720 8958 7843 2683 7046 7981 6593 7510 9221 6966 6228 5919 7603 2729 1 5918 8139 8480 3224 1 1 1 6278 4303 7681 5047 LysoPE(0:0/20:2(11Z,14Z)) 28031 107808 61163 14228 65543 75770 39898 24333 119094 88020 67427 56272 85388 89123 25123 53839 56545 61819 44722 80240 52457 62367 42761 69759 19042 35878 42436 59981 66468 15050 69922 72292 77669 54818 62014 43362 35179 1152.6555@6.7207537 1 9161 1 1 1 1 1 1 11169 1 3332 1 7610 1 1 1 1 1 1 1 5602 1 1 1 1 1 1 1 7206 1 7500 6216 1 4053 1 1 1 1084.6685@6.7231216 1 25261 12920 1 12293 12810 1 1 26291 14698 10549 9694 18171 15906 1 7459 1 1 1 14356 13008 9536 5172 16475 1 1 1 1 16638 1 1 17883 17367 1 12562 1 1 1060.6685@6.725196 1 6028 1 1 5515 1 1 1 6461 4943 3194 4282 6860 6069 1 1 4248 1 1 1 1 5340 1 3964 1 1 1 2512 4090 1 1 5566 5741 1 2592 1 1 682.3825@6.7234087 1 1 1 1 1 1 1 2471 1 1 2039 1 1 2317 1 1 1976 1 1 1 1 1 1 1 1 1 1786 1 1 1 1 1 1 1 1 1 1 1108.6688@6.7269635 1 7584 1 1 5114 1 1 1 1 4540 1757 4368 5216 1 1 1 1 1 1 1 5691 1 1 5888 1 1 1 1 6493 1 6888 1 9712 3386 1 1 1 C42 H37 N10 O4 3118 1 1 1 1 2652 2480 1 1797 1 2687 2827 2110 3055 4877 1 4537 3872 4058 2050 1 1 1 1 4897 1 1 2443 2750 2392 2635 1 1640 1 1 1 3573 C26 H35 N19 O4 6955 4220 4929 7546 7913 6721 8332 8459 4811 5136 8143 9377 9132 8197 11161 9349 9539 9224 10650 6098 5190 8980 8635 5621 10572 8426 11029 7793 7276 5485 8254 8221 4699 6784 4158 5372 10957 523.3631@6.731253 1 1 1 1 1 1 3740 1 3491 1 4006 1 1 1 1 4493 3844 1 1 4907 1 6211 1 3716 1 4900 1 1 1 1 1 5446 1 1 1 1 1 C22 H51 N5 O12 S 15685 15746 21051 15038 25248 18738 17499 19437 17566 17726 20349 24373 22809 20477 23371 20622 25125 23058 22663 16864 17689 26703 19285 17600 18850 26745 28409 20112 18403 8833 20076 22969 18965 20980 13302 13035 22466 1036.6675@6.734146 1 1 3345 1 4066 1 1 1 1 1 2037 2541 3596 1 1 1 1 3364 1 1 1 4304 1 1 1 4811 6130 1 2117 1 2266 1 1 1 1 1 1 C29 H49 O9 266332 411616 484977 202236 563168 396754 383920 396403 370981 401656 427319 486593 508722 459082 403244 427733 457858 491595 364984 309834 351723 572952 359406 379693 278728 593434 587639 366579 413021 117485 464762 568605 478316 417274 320716 339488 427176 C23 H53 N9 O6 S 19897 22821 55869 14647 52555 40029 43276 40802 27803 37460 43593 24416 38184 35801 32456 46316 43084 47819 25159 37903 19955 58644 20982 37705 14302 54163 53330 35036 44161 10544 42365 52420 37986 33282 27585 27557 28500 LysoPE(0:0/18:0) - 6.735483 31562 49461 58864 25152 73046 50066 47435 49669 46528 50555 52409 60465 65235 57042 52317 52475 54033 63057 42817 37847 41911 69894 45225 46560 34894 74483 76275 47538 52753 14955 57127 70865 59589 50027 39580 41004 53379 662.3903@6.7355337 1 2789 1 1 1 1 1 1 1 4770 1476 1 1 1 1 1 1 1 1 1 1 1 1 2980 1 1 1 1 1 1 1 1 1 1 4587 1 1 1088.6986@6.739329 1 4849 1 1 113944 1 1 1 1 1 3925 3091 4446 5011 1 2654 1 3186 1 1 1 1 1 1 1 1 1 1 1 1 3981 1 4267 1 1 1 1 256.2402@6.7355714 1 1 1 1 12801 12928 1 1 1 11746 14273 1 1 11925 1 11013 11577 1 1 1 1 1 1 1 1 1 12689 1 9613 1 1 14598 1 1 1 1 1 C34 H55 N5 O4 S4 1 5346 4982 1 1 1 1 1 1 5638 3954 5240 4349 1 1 1 1 1 1 8521 14683 1 3383 13917 1 1 1 1 10929 2517 8790 7111 7723 5697 9032 1 1 C11 H9 N S 26290 1 1 1 1 49806 25878 1 1 1 25096 1 1 1 21967 1 45493 36475 1 1 28346 1 28436 1 1 1 26246 1 1 18347 12318 1 1 1 42424 28686 1 C27 H55 N5 O7 S3 1 16780 19101 4041 17341 21757 7603 1 16786 19300 9891 15481 17618 9978 1 10157 10518 2897 8289 23436 35621 12070 11729 36933 1 6595 7792 23138 33852 5445 23379 23430 24271 16082 26462 7112 2790 1200.6716@6.737124 1 8919 1 1 4315 1 1 1 2354 1 4748 4920 1 1 1 3742 1 4288 1879 3914 1 3942 1 4553 1 1 1 1 1 1 2954 1 11517 1 1 1 1 C27 H53 N6 O2 S3 74899 633443 445716 95132 396395 503147 140491 35120 413828 459746 237938 367189 436150 275203 52979 254254 249639 116778 119216 364685 599342 247245 254733 804863 61496 168287 224030 350392 649682 68839 453554 626764 749670 326689 713133 183515 122545 C33 H54 Cl N2 O5 8072 24543 1 4193 29661 23858 15834 9749 22432 20338 20098 15162 16543 13745 1 12247 13814 1 10990 24533 1 1 5953 27463 1 15747 1 27378 1 1 28121 30027 21703 13399 30719 16934 1 C27 H51 N3 O S3 11207 87560 63894 10668 68157 68871 21142 1 47401 59199 41564 50112 59462 36687 6767 35331 31511 14739 21235 65584 86377 35075 32432 105438 7847 24626 30426 62324 98079 9575 67202 109846 103524 52132 101618 24073 16163 778.3963@6.7554245 1 1269 1 1 1 1 1 1 1 1 2329 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 319.0228@6.7490478 1 1 1 1 1 1 1 1 2597 8936 3662 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Ganglioside GA2 (d18:1/16:0) 6027 11305 17202 3842 20288 12847 15773 19074 14105 11610 14043 17349 17628 14417 13806 15367 13364 18544 8317 6041 7670 20971 9977 6946 7379 21479 24320 9208 11740 1 14464 23203 16623 10933 8450 10658 15178 1180.6865@6.750122 1 8196 7633 1 8050 8804 1 1 6474 7088 4241 5019 6209 1 1 1 3430 1 1 7004 8890 5294 2456 1 1 1 1 6988 12278 1 9643 10584 15204 4879 11153 1 1 229.9758@6.7512727 4203 1 1 5710 1 1 1 1 6237 11535 6774 1 1 1 1 5397 5841 3785 2921 1 1 1 1 1 1 1 1 5119 1 1 1 1 2514 1 1 1 1 C32 H48 N15 4072 7448 4547 4217 3962 8090 7757 10070 8356 12971 10735 8628 7862 11312 1 9459 7977 7944 1 4369 1 5118 3179 1 3510 10720 7344 5885 1 1 7077 1 6559 1 1956 6755 5670 89.0479@6.7549815 7251 7064 1 7366 6135 8989 1 1 1 19462 13174 1 1 1 4349 9705 1 8276 1 1 6115 1 7116 1 1 6704 1 8592 1 5752 8487 1 5623 5972 1 4990 1 C15 H2 N2 O5 6536 7585 1 8343 1 1 1 1 10957 19771 13524 1 4044 8502 1 9706 11021 7087 5282 8432 1 1 1 8433 5014 5258 1 8260 1 1 1 1 1 1 5075 1 5094 C27 H55 N6 O2 S3 - 6.7493367 1 1 95232 1 126600 1 29964 1 1 1 73756 1 1 1 1 1 1 1 34554 92113 107332 85602 1 1 1 1 1 106272 184421 1 116094 137903 1 66420 1 1 1 1112.6993@6.751129 1 1 29434 1 1 20378 7542 1 19715 18271 14818 18261 20353 10749 1 9964 9437 3934 1 18078 21127 15680 8937 11655 1 8113 9912 17542 15750 1 26659 1 36340 14346 30779 8442 1 C15 H4 N2 S2 14817 1 8103 22351 7912 23014 1 5973 21885 39929 24815 6960 1 18279 1 20949 21669 14714 8854 17489 9707 6067 9577 15387 11541 10797 7365 17273 7358 11064 13121 1 10613 8668 7941 5408 1 1228.7039@6.76001 8489 1 1 6023 10504 1 16976 19074 1 9223 12832 1 1 1 11461 12045 11585 13722 1 8035 5535 1 1 5814 1 12617 1 10320 1 2353 12596 8735 1 9020 1 11860 10741 773.3307@6.7592225 12059 5512 1 13111 8563 10635 13140 14368 11108 8026 11589 11071 11556 12511 14206 14627 15396 12951 12819 11106 8852 9794 12548 9585 17255 1 10115 13362 1 15146 1 8239 8239 9089 8788 11407 13163 Stearic acid - 6.7605224 1 19494 22740 1 21161 15873 25282 26802 20443 19811 21913 21545 21901 19979 16764 21734 17085 22980 13383 1 1 24122 17253 11851 14529 23793 25245 12140 19244 1 23092 20211 22464 11842 21456 18623 17711 C30 H49 N6 O9 - 6.759957 72414 65735 76330 59400 78005 80124 103122 110359 86961 83816 90324 97657 88723 89607 84831 94851 86991 94292 76602 67190 62122 87433 78787 41093 83727 83589 87288 78573 1 57006 85702 61200 1 70160 52697 84407 78000 841.3168@6.723452 1 1 1 4096 2668 1 1 1 1 1 3781 1 3027 1 1 1 1 2414 5272 1 1 1 1 1904 1 1 1 1 1 7323 1 1 2074 1 1 1 1 C30 H51 N5 O14 29371 20731 22987 26003 24074 28706 33686 40175 30398 30620 30865 32455 29029 31216 32815 33452 34010 32246 31030 27044 24188 26671 35520 20893 40849 28754 30230 32256 25819 23315 32190 25925 22526 25177 25756 30160 31823 LysoPE(0:0/20:0) 204094 272898 332634 128587 329160 260097 381428 430178 323185 277243 310270 352614 325140 229496 262427 289227 259449 332121 209210 219273 187470 356247 125248 196369 212813 371258 391563 250869 278744 94749 308575 339580 354994 249329 306820 301709 273202 C31 H53 O9 1409088 1871271 2282110 888486 2166955 1826933 2625360 2920003 2159312 1915802 2126563 2418092 2227756 1982947 1762597 1975752 1748647 2174814 1181857 1397398 1252801 2365587 1469519 1287865 1404020 2445100 2598286 1645832 1812820 630885 2061884 2242625 2295670 1594442 2007221 2019205 1765436 1296.6908@6.762172 1 1 1 2796 1 1 1 1 4990 3020 4932 4872 1 1 5029 4861 1 4723 3690 1 2166 1 4256 1 4896 1 1 1 1 1 4943 1 3269 1 1 5134 1 581.3681@6.7632003 1 1 6344 1 7807 5037 1 1 4471 1 4586 4361 1 1 1 1 1 1 5027 4089 4336 5140 1 1 1 1 1 1 1 1 1 1 2963 1 1 1 1 586.3598@6.7605166 1 1 1 1 1 1 1 3162 1 1 2299 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3281 1 1 1 1 1 1 1 1 1 1 Ganglioside GA2 (d18:1/9Z-18:1) 1 77006 107796 18041 1 1 115592 142638 1 23886 85462 102169 95157 82456 25550 26944 26285 34561 56116 1 21940 120604 56020 1 46324 1 119803 24897 1 4711 33496 1 106713 69857 87280 93667 29539 C28 H41 N7 O4 7465 11222 15531 3343 15712 9823 7251 9090 15257 11440 7466 6880 13005 11335 9940 8940 10837 12577 12564 10367 9238 15455 8213 20196 7055 18070 10142 11788 9800 1 11402 15726 10721 13193 6501 7137 13280 584.3873@6.766 1 1 1 1 1 1 1 1 1 1 2555 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1614.0751@6.7675533 1 1804 1 1 1 1 1 12668 1 1 5677 3268 6867 1 1 1 1 1 1 1 1 1 1 1 1237 10308 1 1 4591 1 6459 1 7882 1 1 5882 1 1158.7021@6.768045 24713 9697 33256 13725 35156 1 27413 14250 1 28403 34018 39999 13230 33616 10211 1 30001 12835 26276 1 1 15340 8796 1 25669 16021 41161 11336 1 2695 12407 36389 33910 11849 1 35681 12341 Gymnodimine - 6.775499 101631 84543 117738 45388 123397 117391 111796 120443 83874 72194 76668 105304 128401 112634 93804 69208 106155 91469 93659 111816 84141 165517 68538 116064 67060 182689 173905 87002 127659 34701 141910 162751 132650 125861 79582 117094 117729 1226.689@6.769923 5903 11739 15368 4284 1 15546 5904 7467 18938 1 6817 20468 18321 19248 6527 1 6778 6359 14393 6164 6881 13692 15430 1 17230 1 21587 6864 16632 1 7756 1 15905 6618 15402 6660 7287 771.3142@6.7784486 1 1 1 3560 3212 1 1 1 2957 1 3282 1 3066 3351 3232 2879 4376 1 1 4442 1 1 1 6308 4157 3191 1 1 4426 4919 4613 4042 1 1 1 2466 1 C28 H37 N19 O4 12615 8272 8858 10409 10845 10595 8238 10902 8301 9143 9237 9724 10067 10107 9808 10842 11611 10151 14424 11371 13561 10523 9952 14793 11219 11626 10104 12789 15687 9516 11572 9906 8600 11395 8529 10489 11793 696.3924@6.780908 2093 1 1 1 1 1 1 1 2127 1 2284 2199 1 2678 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1563 1 1 1 1 C32 H41 N7 O4 - 6.780022 1 54069 58276 1 58121 39314 1 1 33560 37641 25243 19848 14591 15617 1 10181 15005 1 7907 33413 30940 21572 11456 44458 1 4161 6969 35187 36895 1 40789 85743 31884 20748 6174 1 1 635.3398@6.777931 29887 26397 31345 23348 35713 30382 25040 28942 28493 25135 28063 26936 31275 28165 30062 29805 30655 30640 35414 33026 34101 34265 26820 43966 26447 40058 37540 33619 106968 18004 35530 36445 63537 33751 29037 32299 32466 C31 H46 N15 5875 1 1 1 1704 1 9993 1 6512 14386 7956 5918 4948 1 1 6663 1 5228 2677 3742 1 1 1 1 2102 8813 3377 1 1 1882 5283 2879 5426 5589 4867 3767 3109 C37 H39 N2 O 1 5941 7763 1 8230 4610 1 1 1779 1 2954 2470 1751 1 1 1 1 1 1 4151 3319 3459 1 5032 1 1 1 5318 6491 1 6068 11231 1 2220 1 1 1 1156.6853@6.7841454 4874 7673 8274 1 10540 29635 1 1 21609 5071 6249 5632 7409 1 4663 5826 5638 5873 1 31649 12752 9749 5634 31302 1 8665 8770 7688 34467 1 8133 10490 7107 7654 22312 1 5908 1088.6984@6.7844853 35231 22519 29072 4628 1 48657 16275 15983 54596 17898 18021 17162 21653 16002 11344 15048 17011 16919 15475 59812 15264 28816 11309 66857 1 76226 33193 16431 91846 1 22271 58405 24553 19762 23153 17329 15341 C30 H60 Cl2 N4 O5 6593 6773 1 8418 1 10021 6223 1 4043 12171 4989 1 1 12657 1 1 10304 4518 1 1 1 1 1 11912 1 8353 1 1 1774 1 3470 1 4898 6568 2616 1 1 190.0206@6.7988677 1 1 1 17439 1 1 5520 1 1 1 6802 5154 1 5883 4056 7192 1 4902 4307 1 1 1 1 7026 1 1 1 5284 1 15453 3649 1 1 4272 1 1 1 C27 H41 N7 O2 4529 9067 11311 1 11923 1 10012 10771 8095 8469 10756 8057 8440 6947 10257 9318 9180 10359 7426 7434 4977 12768 4310 6830 1 11191 14118 6792 10318 1 9995 12665 9680 8540 7381 7117 6254 C28 H49 N3 O8 52932 78769 84144 31501 102763 81537 88175 88742 77426 79619 94098 77216 74886 76723 80142 77853 80630 84688 63314 65215 54323 104003 49027 48008 52501 97923 108709 63992 74130 4113 86851 105746 81188 67070 62284 63284 62526 N-Acetyl-leu-leu-leu-tyr-amide 64323 1 16012 1 1 1 77465 86870 1 3298 25526 1 17942 26671 1 40183 1 140297 42115 17253 1 32717 1 1 1 1 1 1 15232 1 1 1 1 11608 8156 50663 47271 598.3312@6.798519 28395 1 1 1 1 1 1 40424 1 1 9302 1 7675 9807 1 1 1 1 18969 1 1 12832 1 1 1 1 1 1 1 1 1 1 1 1 1 19585 19180 769.2992@6.8011055 2706 1 1 1 1 3436 1 1 3108 1 3370 4786 3228 1 1 3860 1 1 5836 3148 1 1 4526 5150 3376 1 1 1 1 6090 1 1 2635 1 1 3842 2284 C16 H47 Cl2 N17 O3 40254 1 3748 40918 62954 1 28978 42075 1959 1 10603 2719 9033 10675 136279 19390 42707 28763 20074 1 1 17799 34407 1 83028 148706 153521 1 1 38165 2541 1 1 1 1 20120 29511 C28 H35 N19 O4 - 6.802194 10762 11350 10736 9355 12963 17402 8855 8328 13385 12551 14542 10730 11723 11710 10657 13789 14685 10432 14752 14525 15545 11474 11842 19096 9819 8286 9883 17214 19499 12389 14843 13151 11898 12361 17711 10829 9644 692.3612@6.8036833 3998 1 1 3992 1 5837 4922 1 4017 9613 6064 4045 2784 4801 1 4076 4306 4052 1771 1 1 1 1 7152 1 1 1 2652 1359 2594 1 2804 3332 3455 3500 1 1 760.3489@6.801304 1 1 1 1 1 1 1 1 1 1 2252 1 1 1 1 1 1 1 1 1 1 1 1 2730 1 1 1 1 1 1 1 1 1 1 1 1 1 1152.6545@6.805103 4896 20160 16130 1 19027 16503 1 1 8885 10713 14470 12972 13190 12621 1 11698 15422 1 8381 17886 16227 15586 9565 21583 1 8277 14120 18246 20066 1 18473 21489 19363 10311 19336 8485 1 C25 H55 N5 O7 S3 36606 52943 47936 24848 54730 54505 32859 27834 44382 48989 50000 41661 46727 44967 26775 47046 53639 40054 45967 58091 54086 43505 40431 63385 27997 34013 42123 60038 75144 30012 60091 59157 49194 46081 58163 42698 35300 DL-Serine 73235 1 36214 1 1 73937 78596 1 12528 1 74230 64724 38026 67715 40678 76890 73408 57449 41076 54981 60796 35608 13780 1 1 69070 1 55388 1 54004 44813 1 53748 1 49918 1 43813 Metsulfovax 67309 27613 17410 63259 12228 65590 70520 34372 64168 153498 82168 44231 43302 65814 1 66212 55717 58073 15600 47367 42119 1 22416 76503 23239 67941 23321 44081 1 49718 45619 20942 1 44614 37130 33355 30732 C27 H58 N7 O3 S3 14145 15994 1 12570 12336 17956 16270 5293 14596 30142 20827 11690 17606 18361 7586 22249 16645 14157 12249 16320 13360 10514 8529 23538 5674 14253 17660 12203 8064 7294 16914 12574 17885 17318 15389 12765 10418 1084.6678@6.8079047 20439 85263 86074 8605 103565 65852 21960 10364 47993 58876 58935 41964 55552 43827 7900 40411 56137 39251 36893 64195 43549 66195 27436 84673 7135 34702 53955 53512 109171 3923 77091 107265 80874 55530 73278 36870 27019 C22 H45 N6 O5 S 154627 388426 411363 88702 423414 327921 171128 131299 255623 312637 329001 252416 303579 269281 128566 253957 290716 238727 227207 309352 278847 318931 207945 362349 95449 239106 307953 295574 417617 67532 353806 434482 355195 293617 344745 227288 185374 C24 H49 N6 O7 S 1004075 2621308 2500107 673513 3098049 2256024 1106992 936529 1725167 2083954 2129537 1585508 1896235 1699683 894721 1656009 1877861 1585705 1368938 1940228 1575063 2035683 1197458 2284588 641051 1464822 2043612 1791169 2969614 466240 2179197 2806286 2260610 1911061 2255036 1482210 1178385 C31 H46 Cl N9 1 9518 9010 1 11968 9813 4374 1 6018 7072 9170 5318 11962 5797 1 5122 6105 6765 5061 8863 5339 8298 1 9503 1 4413 9387 9384 11502 1 9732 18043 8841 6148 9034 5196 8241 506.2649@6.811175 1 3419 1 1 1 3230 1 1 1 3089 2485 1604 2509 1 1 1 1 1 1 1 1 3677 1 1 1 1 2765 1 1 1 1 1 1 1 2319 1 1 Chaulmoogric 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1060.6685@6.821821 46258 139385 136309 27252 161728 114485 63542 53832 103873 106913 106893 105146 120836 99377 54831 92624 102912 95519 70730 92940 83124 137011 71130 111176 35670 110407 139188 96235 150709 14183 134199 167502 140878 109933 99511 74408 79012 1128.6552@6.8200345 12868 23199 23021 10427 26467 22762 16221 14429 21836 20498 23818 21300 22756 20686 13352 20053 21435 18591 19356 22627 20880 22056 19192 22970 10074 17566 21291 24495 30802 6215 25583 27802 21794 21407 22654 19495 17012 1555.9978@6.8263035 1 16751 19537 1 22755 14175 7584 7549 13278 12597 13666 14637 17015 13499 6836 11587 13643 13197 8384 10737 10209 20592 8601 12147 3748 16510 19401 12710 17776 1 16736 24030 19701 14501 11030 9029 11351 79.9665@6.8291197 1 1 24473 9536 1 17863 1 11912 14340 16166 16189 1 1 18541 1 13406 1 1 1 13499 14645 23281 12492 14075 11380 16695 16193 10924 1 1 1 1 23365 14486 1 1 1 C22 H52 N10 O7 S 20378 18697 14326 24190 13357 24418 32891 21985 26863 39605 27311 27248 23324 26991 15064 26071 25368 27148 13377 18249 18101 1 15471 23223 14557 29369 1 16584 10557 15544 21241 15649 22872 20117 14771 14952 18186 614.3898@6.7800097 1 3103 1 1 1 1 1 1 1 1 3375 1 1 4967 1 1 1 6067 1 1 1 1 1 1 1871 3437 1 1 1 1 1 1 1 1 1 1 1 C26 H30 N10 3697 5657 1 1 7420 4456 1 5546 5580 4971 5464 7030 7987 6597 1 4450 4698 5456 4710 3583 1 8974 5275 3767 1 6519 9246 1 5705 1 6103 8110 6095 5054 1 1 7284 LysoPE(0:0/18:0) - 6.834247 383341 640566 693126 327872 790673 619681 599016 602632 682292 634871 649810 804313 788018 709960 664705 649549 653119 714456 516775 489598 532610 840105 569580 554390 498847 919075 899576 578797 670026 208960 736545 814685 756838 649064 470816 510846 689583 C29 H49 O9 - 6.834246 2344737 3964856 4328873 2005293 4931883 3816158 3711161 3720838 4244001 3948928 4043785 4929671 4926612 4358147 4011255 4012585 3991974 4329565 3089029 2944737 3213822 5135944 3450411 3333244 2952565 5543478 5241569 3470717 3882658 1258706 4454286 4983003 4605510 3999985 2885720 3073075 4175414 1095.7058@6.834272 1 1969 1 2578 1 4394 1 1 3939 6570 5990 1 1 5574 2817 4855 4806 4613 1 1 2544 1 2726 3051 1 7821 1 3535 1 1 1 1 4025 4373 1 1 3415 1036.669@6.8356004 83304 176155 192474 68607 228404 158406 156487 161153 193743 165906 176230 247981 237995 198571 187372 171034 172248 195816 122446 112170 130524 255576 154029 127269 123141 289830 275413 146616 173133 30562 204441 234074 217408 177089 107730 126296 198969 1163.6917@6.8398123 1 1 1 1 1 3525 1 1 1 4947 3769 1 1 1 1 3836 2869 1 1 1 1 1 1 3414 1 1 1 1 1 1 2441 1 1 1491 1518 1 1 1531.9987@6.8370094 6459 19751 22864 1 25667 16756 18402 20829 23503 17599 21053 32486 30755 24907 23788 19872 19481 24809 12770 10809 13021 32319 15910 11469 13452 35919 35130 16104 19691 1 24454 29234 26690 21819 10632 13694 25428 C30 H41 N7 O4 1 20057 29527 3541 30760 22478 8250 1 17918 26013 19711 18920 22398 14290 1 12932 13146 1 8882 17270 21182 22296 14055 33095 1 10515 14548 8330 32163 1 21191 40308 23591 24951 31047 12629 8420 668.3619@6.836157 1 1 1 7396 1 1 1 5445 1 1 7054 4699 1 1 1 1 5258 1 3490 1 1 1 1 1 1 5588 1 1 1 7101 1 1 1 1 1 1 1 531.3083@6.841185 5774 6531 1 6871 9182 8180 8600 6763 1 7013 6735 8518 1 1 11452 1 1 1 1 1 7814 6194 1 8198 7343 1 7369 5394 7071 1 6081 1 8916 1 5070 1 1 626.3898@6.841 1 1 1 1 1 1 1 1 1 1 3070 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Palmitic acid - 6.8347077 20862 36143 25866 17620 40568 35744 31292 32607 36002 33910 25181 39833 43081 33892 33954 32979 34437 37466 26659 23350 25065 38985 29321 28704 24083 43404 44214 28297 31130 1 36043 40222 38166 33622 24178 25283 33781 1599.9854@6.8399086 1 7991 10299 3730 10722 9154 9345 11324 11777 9545 9422 13843 13738 11053 18100 10044 9255 11301 7366 5567 7845 12302 9805 5995 9731 14722 13506 9141 8633 1 11230 31481 10741 9462 1 7344 11585 1104.6555@6.8409286 27312 36922 39612 26781 43761 39526 43700 46588 45771 37317 42281 54441 53235 47783 51259 44185 43650 44454 37296 30201 38485 48919 41180 36985 43812 52112 52163 42574 45460 17143 48907 48639 41605 40678 30403 37119 46372 131.0584@6.8496118 8077 1 1 22207 1 1 1 1 1 1 18867 15062 1 21349 1 13996 1 27911 6129 1 21746 11010 1 1 1 23675 1 1 5082 9974 2456 1 1 11412 1 1 1 C27 H49 N2 O13 88737 88552 100077 86602 106010 107804 109126 114398 118549 106351 110844 127620 117555 114182 117869 115128 111419 99855 1 92028 101926 107432 105595 100434 118845 118051 123654 115698 108360 76556 118164 113027 106234 101584 72720 91413 107518 1172.6425@6.84542 16669 16038 14653 14815 18783 18155 20760 23101 21659 17000 19416 24554 22242 21786 24607 22114 19616 21213 20613 14588 18313 20329 20837 17804 25742 21166 21139 23149 20261 11356 21620 21641 18500 18686 15557 17929 20645 1240.6292@6.8510303 5497 5240 4696 1 5820 6687 1 8272 7639 1 6393 1 1 1 8171 7333 6890 1 7835 5392 7726 1 7489 6344 10300 6992 6030 8747 6626 1 7218 7419 6215 6330 3465 5010 1 1034.6539@6.8542356 1 4490 7720 1 8157 3878 3363 1 4234 2633 3837 4165 4777 1 3994 2774 3120 1 3564 1 3542 8515 1 6302 1 8458 1 4184 4481 1 4315 7581 6238 5729 1 1 4684 C28 H47 N5 O14 32630 29385 30383 34048 33152 37146 1 39763 34280 32335 29795 34982 35327 39910 41895 40739 37449 32050 35734 32223 34415 34635 35202 34918 36624 32864 32671 38557 40125 39943 39247 36279 32245 33229 30984 33180 32551 119.0582@6.7589984 1 1 78601 1 3745 180003 1 100358 1 1 4808 4116 1 200338 78814 143793 151562 131179 1 1 77672 70514 76505 117703 4167 1 95798 3465 1 4441 6604 92603 97905 1 146216 4066 89506 C26 H37 N7 O2 - 6.8641343 9785 14114 26176 5545 23477 12970 12062 13777 13356 15119 9959 13092 15853 15110 14541 12503 15407 12040 15746 11201 12493 22457 9930 23302 8398 24064 16443 14663 16375 1 16156 23222 14790 20813 10662 9611 16051 C25 H31 N25 O4 13161 10756 10298 13644 10825 10921 13881 13224 13051 11677 12268 13380 13920 14680 14482 14892 12566 10957 12561 11908 14392 10599 13280 13900 17159 9829 10019 16176 13952 17676 15993 13390 11737 12659 11455 12022 10103 PS(19:0/0:0) 63001 81596 148385 42729 146969 81029 75774 84701 87426 78773 68478 74483 91557 82616 88279 75674 84262 78630 92755 70599 81554 150372 64601 153263 56998 156130 100758 90754 101180 20701 98416 147013 95555 123111 67498 61558 109698 813.2865@6.863905 4102 3535 3319 4782 4712 5299 5164 1 4476 4577 4478 5664 6462 3806 3760 5659 5924 4420 4483 1 5063 3731 5004 4162 1 1 1 7563 7068 8617 5629 3692 4398 3932 4304 1 4783 Chymostatin 1 3740 7541 1 7408 1 3197 3723 4561 1 3333 2997 5532 4494 1 4533 1 1 5358 1 3385 6742 3730 7348 3231 8263 1 5830 5861 1 7071 8187 4754 6948 1 1 4371 C28 H47 O9 11039 28307 25158 8577 38616 27581 15732 14749 23807 28346 27999 22202 23322 22665 23646 19721 24939 26185 22018 23225 20411 35212 14692 23627 14738 32563 38608 18535 28383 3801 27877 32544 24143 23465 10566 10247 14416 C25 H55 N5 O9 S3 46035 1 1 8250 20643 1 30900 55215 1 1 16538 1 7500 10974 32697 19644 1 55922 34843 6091 1 25862 9172 1 1 36449 41754 1 12405 6726 2982 1 1 6823 4815 38548 37231 C24 H49 N6 O9 S 515605 1 112219 90281 227955 11584 351330 631664 1 13802 172603 19199 93234 120242 331738 188979 131651 631117 318170 67505 1 259639 81599 1 48927 353532 528150 1 121266 68078 37874 2420 1 70825 54259 377030 399867 C28 H39 N7 O4 44244 1 9785 5129 15244 1 29468 53950 1 1 14703 1 1 6648 27660 16719 9885 57408 9987 1 1 23807 1 1 1 35255 46662 1 7736 1 2408 1 1 4701 1 32106 36988 C31 H51 N5 O11 S2 24715 1 5994 4183 11507 1 15455 27950 1 1 9875 1 1 7262 15616 9426 7070 25983 16501 1 1 12853 4364 1 1 18135 24453 1 1 4746 1 1 1 3932 3236 19879 19294 801.2891@6.897491 12534 1 1 1 1 1 9587 13633 1 1 5635 1 1 3900 1 5375 1 15499 1 1 1 6644 1 1 1 8776 11838 1 3239 1 1 1 1 1 1 9534 10840 75.0322@6.8280315 1 1 1 46305 1 1 1 1 5410 1 3618 1 1 1 1 1 1 1 1 1 16760 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C29 H41 N14 7602 6946 4536 1 5541 5552 7146 9842 5790 6683 5358 6031 6473 1 4948 6659 5197 7752 8746 8204 6774 3996 3456 8699 1 8068 6551 6562 7853 1 6009 5904 7071 6311 5273 4892 5587 C32 H50 Cl N6 4591 11297 14433 1 21823 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20546 24680 32075 1 3629 2085 1 1 1 1 6272 1 20233 C29 H51 O8 12757 21377 20892 9501 29612 21319 23644 18438 21687 19593 22736 21721 26248 24356 19260 23575 23458 24789 20210 19267 21275 26127 15697 24798 15068 34832 33011 20014 22580 5818 7466 27694 31873 25639 15385 18190 21183 C27 H37 N14 1 5533 4489 3083 8201 1 1 4223 6416 1 5626 7729 7599 6053 3847 6351 1 1 9585 7573 10664 5598 1 12046 3007 8853 10701 4260 10428 1 7406 1 8409 1 2989 2176 1 C24 H48 Cl N8 O4 S 31234 1 25040 9777 2864 3957 23082 51254 1 1 25028 3666 13755 18587 26908 22758 39632 41132 38725 9886 1 31012 7075 2888 24233 45736 60437 1 15491 1 11905 1 1 7175 7062 20681 25018 595.3109@7.0693808 7028 1 10139 1 7987 1 3303 15567 1 1 8351 1 6863 5514 1 5349 14496 6152 9794 3571 1 13517 1 1 10299 12797 16401 1 1 1 3801 1 1 1 1 4690 7336 C32 H53 O5 S2 70661 1 1 1 161111 1 43381 56290 1 1 43739 1 46728 86747 70730 110699 108072 1 46933 18148 2137 124220 29868 2460 57988 217864 207852 1 35632 1955 14244 1 1 21485 5539 49003 68648 649.3194@7.068258 1 1 1 1 4059 1 1 1 1 1 1651 1 1384 1 1 6364 1 1 4078 1 1 10481 1 1 1 16070 1 1 1 1 1 1 1 1 1 1 1 597.3268@7.199825 46110 1 22906 1 1 1 23564 73488 1 1 2341 1 8977 1 30686 1 37593 57387 16661 4863 1 50328 2066 1 22325 1 67014 1 6489 1 1 1 1 1 1 1 32562 350.0343@7.159829 1 1 1 1 1 1 1 1 1 1 2926 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3691 1 1 1 1 1 1 168.0513@7.1782556 17306 1 1 1 8754 1 1 14008 9630 1 7049 11363 1 1 1 14704 1 17085 1 10862 19667 13132 1 1 1 1 1 6471 1 1 1 16358 1 12894 17916 1 6983 331.0309@7.1772046 1 1 1 1 1 1 1 1 1 1 3283 1 1 1 1 1 1 1 1 1 3940 1 1 1 1 2701 1 1 1 1 1 1 1 1 1929 1 1 550.1577@7.177972 1 1 3514 1 1 1 1 3574 6252 1 5513 1 1 4009 1 1 1 1 1 1 1 1 1 4955 1 1 1 1 1 1 1 1 5034 7886 1 1 1 562.1141@7.1726675 2924 1658 1 1 1 1 1 1 2128 1 2257 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2507 1 1 1 1 286.9969@7.1744676 4645 1 1 1 1 1 1 1 1 12648 3793 1 1 1 1 1 1 1 1 1 1 1 1 5143 1 3921 1 1 1 1 1 1 1 1 3219 1 1 482.171@7.1792035 11198 1 7001 5830 1 1 1 1 9973 20837 8282 4257 6774 1 1 6866 4937 7493 1 1 7932 1 1 9922 1 8079 1 3607 1 7700 6417 6702 8359 14317 6915 1 4071 C15 H16 N4 O S 19395 10015 1 10167 1 1 7214 1 13041 42996 18204 1 11599 8657 1 13850 10897 1 1 12852 13499 1 1 16134 1 18647 1 1 1 1 1 1 1 14063 9218 3976 1 C11 H9 N3 O S 28038 26796 29125 18815 13694 1 14710 19995 40322 1 36253 22650 21871 21289 22675 30246 27927 29662 11699 22736 36092 24095 11667 45062 14369 34173 5959 20779 1 34400 9903 33320 37078 36014 35859 18711 24300 494.1261@7.177028 1 1 1 2671 1 1 1 1 4472 13614 5185 1602 3176 2737 1 1 2046 1 1 1 1 1 1 5825 1 1 1 1 1 4322 1 1 1 6880 1 1 1 C9 H20 N3 O9 122662 78510 92559 68488 36872 66218 64815 70034 128458 217244 112483 64462 105985 69524 67495 92786 78889 104672 28499 58931 111967 79036 30294 140939 38424 109743 19339 49670 32515 122680 101314 94511 117463 169835 112538 46995 72730 D-Glutamine 379278 234003 282227 212959 153474 236578 190280 227100 360030 709802 378554 213778 317838 247074 219254 279494 275841 305079 121116 220958 339701 277815 139934 455764 165463 357004 101472 165197 123007 338024 281089 291930 369077 508978 307456 187207 228197 398.0111@7.181029 1 1 1 1 1 1 1 1 1 1 2654 1 2955 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2884 1 3839 1 2716 1 1 C14 H14 N3 S3 14883 11259 12286 7427 3713 6958 6021 1 20658 39837 18937 7135 17971 6740 8399 12898 10637 13176 3103 7250 17881 9960 1 24022 3435 16470 1 1 1 17232 14133 13370 15116 25073 16172 4845 7395 382.1073@7.178846 10771 1 9295 8343 1 8726 1 1 1 16765 10628 7683 4602 1 1 9090 8161 8965 1 6483 10925 7640 1 1 1 8910 1 1 1 1 11029 1 10162 12557 8491 1 6761 231.0469@7.216896 1 1 1 1 1 1 1 1 1 1 1650 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24124 1 1 1 1 1 1 299.1214@7.3029323 1 2507 1 1 1 1 1 1 1 3644 2767 1 1 1816 1 1 1 1 1 1 3553 2403 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7-Hydroxydoxazosin 1 4848 1 17045 1871 4177 1 1 4345 1 4668 2986 4327 1 1 1 1 1 1 4518 1 1 1 6475 1 10845 1 1 1 2262 1 1 7397 25420 1 1 1 D-Alanine 9379 19547 19807 39347 14451 17512 12425 7777 19365 19675 18181 1 20826 16164 15593 14787 16099 1 10093 22323 21436 19904 8811 22567 8207 32616 11600 10892 9063 12677 12516 21809 22798 55082 13871 12441 23400 C12 H10 N O S 1 6662 5580 1 1 1 1 1 1 1 6663 5787 8145 4812 3699 1 4830 1 1 7060 7957 5147 1 6892 1 8777 1 1 1 1 2891 7087 7372 14616 1 3703 7186 C7 H18 N5 O7 8141 30640 34490 71783 14257 23552 10134 1 27209 33121 28344 18934 33422 24224 17306 17966 16972 1 7675 27290 30533 26768 1 41125 6124 62590 11329 12334 6997 15230 12935 28474 38696 127579 13825 12960 41367 C13 H11 S 9130 1 14705 13875 12577 14790 11204 9483 17144 15665 17154 14082 1 15185 13186 1 13753 9221 9048 14521 16670 1 1 18044 9787 17272 9789 12136 11637 13055 11392 16102 1 8901 11450 11327 1 131.0692@7.306567 1 1 1 6230 3070 2340 1 1 1 1 3546 1 6393 1 1944 1 1 1 1 1 1 5087 1 3397 1 4713 1 1 1 1 3219 1 1 1 1 1 1 613.3212@7.421181 1 1 1 1 1 1 6033 1 1 1 1719 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 631.3323@7.4206624 1 1 1 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1 1 1 4196 1 7627 6507 1 1 9705 1 1 1 12567 9545 1 7669 1 20332 1 1 1 8592 6858 3809 1 1 780.5014@1.1136242 1 1 7355 1 1 1 1 1 1 1 1 1 3920 1 1 1 1 1 1 2043 1 1 1 5897 1 1 1 1990 4988 8010 1 1 1 2500 1 1 1 352.2599@1.1162198 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4223 1 1 5168 1 1 1 1 1 1 1 1 1 1 1 1 1 368.2517@1.1206261 1 1 1 1 15515 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4996 1 1 1 11676 1 1 1 4789 6921 1 1 1 1 1 1 1 6868 388.2578@1.1000971 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21379 1 1 1 1 2352 1 1 1 1 1 1 1 1 562.4194@1.106964 1 1 1 1 1 1 3105 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3148 1 1 1 1 12470 1 1 1 1 1 1 1 1 Docosanedioic acid 4328 7822 2716 5767 5312 5278 13924 1 1 1 1 1 1 1 1 5994 1 1 1 7010 1 8538 1 8841 7094 4374 6526 3370 5667 1 1 7200 1 1 1 1 4415 280.1668@1.1224077 27417 1 3654 19556 1 1 1 7712 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4871 1 1 1 1 13021 3943 1 1 1 1 1 1 1 390.1698@1.1172069 1 2332 1 1 1 3387 1 1 2293 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2825 1 1 1 1 1 1 1 1 1 1 1 1 1 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7021 1 1 1 8889 1 3314 1 10475 7520 11051 1 6495 5863 19355 1 11029 9252 6872 1 1 2108 8345 1 1 1 18471 10080 13609 1 1 14028 Portulal 176961 9877 1 25920 38548 10753 42768 43441 16837 1 1 59319 53579 1 1 36672 35181 1 1 30964 60222 39840 1 26089 34609 1 1 21086 63953 1 18596 9729 54966 1 35305 1 121757 228.136@1.1375886 1 1 1 1 10452 1 7967 1 1 1 1 79111 1 1 1 1 1 1 12990 1 1 1 1 6652 1 16499 1 1 4003 1 1 1 1 1 1 1 1 264.136@1.1196477 1 1 1 23217 1 1 1 59393 1997 1 1 2317 4674 1 1 28631 27940 1 1 1 1 36164 1 8648 9507 1 1 1 5830 14635 1 1 1 1 1 1 1 326.2418@1.088437 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3834 1 1 1 1 31360 1 1 1 1 1 1 1 1 1 1 1 1 8697 205.074@1.1197103 4539 2415 1 1 1 1 3294 2811 1 8022 1 19633 1 1 1 21810 1 1 1 18115 15948 1 12269 22310 1 1 1 9899 12701 1 1 1 2141 1 1 1 1 3-Methoxy-androsta-3,5-diene-7,17-dione 35985 20548 25172 33533 36850 65722 36571 33514 19059 16366 1 15568 54568 34048 28865 32909 64836 51881 55337 14143 10873 1 25921 93571 28030 38975 1 25665 1 1 53084 55076 1 24267 13865 27897 32422 563.099@1.124506 1 29966 1 1 1 1 48333 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 33219 60650 1 1 1 60448 4344 1 1 1 1 1 1 1 656.5359@1.1306962 1 1 7453 17244 9653 1 7809 5114 12891 17956 1 9281 9328 1 16342 21457 1 1 9954 27855 6223 1 1 16805 1 1 6421 18435 7493 1 1 38051 19083 31468 1 8338 30728 C3 H5 N O3 S 7746 11828 6709 1 9734 1 1 1 7879 8281 1 6817 8462 15481 1 13884 14472 1 44970 1 1 18380 18702 7489 12690 15442 25646 10808 7705 12224 65042 10322 1 8296 6370 1 1 414.2039@1.1249357 1 1 1 1 1 1 1 1 14778 1 1 1 23511 1 1 1 1 1 1 1 1 1 1 34582 1 4521 1 21161 1 1 35506 1 1 15253 1 1 1 186.0349@1.1255462 1 1 1 1 1 1 23307 1 1 1 1 1 13132 1 1 1 1 20398 1 24367 1 1 1 18808 19540 1 1 1 1 1 1 5773 1 15822 1 1 1 382.1795@1.1276579 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5344 1 1 1 1 1 1 1 1 1 1 1 1 1 486.3904@1.1217442 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1718 1 1 1 1 1 1 1 1 1 1 2207 1920 1 496.1292@1.1265761 1 1 1 1 1 1 1 1 1 1 1 1 4464 1 1 1 1 1 5624 1 1 4895 1 3618 1 1 6971 1 1 1 1 1 1 3039 1 5989 1 436.3153@1.1284642 1 4474 1 1 7172 5059 1 1 3275 1 1 5791 6487 4104 1 11337 9880 1 1 1 19464 1 1 44267 1 1 1 1 1 1 6018 1 1 1 1 1 1 C28 H26 Cl2 N O3 1 19470 22693 1 17803 29938 1 1 26781 31175 1 1 1 1 1 1 25083 23773 4699 11547 22151 1 19438 5099 1 1 1 23225 14042 3048 37790 23652 8455 1 1 1 1 C25 H56 Cl2 N6 1 4732 1 1 1 4192 1 1 4266 1 1 1 1 1 1 4835 1 2507 6093 7717 18207 1 5868 13112 1 1 5825 1 10697 1 7302 1 5060 7511 7741 1 1 216.1722@1.197967 1 1 1769 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16217 1 1 7588 9649 1 1 1 1 1 1 8706 12419 1 1 1 1 537.0649@1.1283332 1 2838 1 1 1 6752 10755 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3737 1 16815 1 1 13036 1438 1 1 11459 1 1 1 15880 428.3648@1.1312157 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5034 1 1 4515 1 1 1 1 1 1 1 1 1 1 1 1 1 C13 H20 O2 1 1 4569 3254 1 3383 1 1 1 3086 1 2623 2913 1 1 1 1 1 1 1 22379 1 1 13674 1 6581 1 2956 1 6341 2879 1 9224 1 2263 1 1 535.0675@1.1264224 1 2214 4396 1 16625 1 1 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434.3016@1.1417688 1 2142 1 1 1 2493 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7244 1 1 7591 1 1 1 1 8184 1 1 1 4018 1 1 1 1 580.4306@1.1396676 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1551 1 1 1 1 1 1 1 1 1 1 1 1 1 320.2689@1.1422559 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5635 1 1 1 1 5945 1 3000 1 1 1 1 1 1 700.5259@1.1405045 1 2637 1 1 1 1 1 1 10920 1 1 1 1 6676 4903 6911 1 4030 1 1 1 5605 6633 3446 3579 1 1 1 1 1934 1 11321 4208 8897 1 1 8107 214.1572@1.1401118 1 2707 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2513 1 1 1 1 2441 1 1 1 1 1 1 1 1 16-hydroxy hexadecanoic acid 166653 12667 71938 40783 47565 32622 70153 65448 15168 39477 1 1 149677 39653 38742 30579 1 38624 43773 31829 169693 80122 39249 100975 9321 75414 50326 55289 121633 40651 1 93495 12127 59674 47975 61372 46460 390.3113@1.1450994 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2714 1 1 1 1 3613 1 1 1 1 1 1 1 1 432.3234@1.1701673 12493 1 1 6120 6814 5131 5225 8845 25707 1 1 2410 7064 5614 9517 1 2798 9273 13936 3056 6634 4066 1 10092 18684 13566 12779 1 1 4307 1 1 7842 1 1 1 7491 318.2546@1.1516774 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1831 1 1 1 1 1 1 1 1 1 1 1 1 1 348.2657@1.1527665 1 1 3472 1 1 1 2192 1 1 1 1 1 5502 1 1 1 1 1 1 1 7218 1 1 11964 1 1 1 2161 7537 1 1 1 4049 1 1 1 1 476.3309@1.1604226 1 1 1 1 1 1 1 1 1 1 1 2139 1 1 2087 1 1 1 1 1 3059 1 1 9629 2459 2897 1 1 1 9058 3595 1 2485 1 1 1 1 378.1682@1.144062 1 1 1 1 1 1 1 1 2044 1 1 4944 1 1 1 1 1 1 1 1 8802 1 1 6791 1 1 20285 1 10583 1 1 1 1 1 1 1 1 373.1737@1.1547337 1 1 1 1 1 3170 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3595 1 1 1 1 1 1 1 1 2484 1 1 1 1 370.2347@1.1429417 36232 2846 17298 4985 4840 1 22774 31986 2080 1 1 1 4734 1 1 1 1 14514 4951 7523 4725 17398 1 3169 1 73014 30613 2736 8665 6220 1 3711 1 10220 3050 1 1 16-Oxo-palmitate 87591 10723 66739 57679 63686 11100 34327 100406 13304 14805 1 40672 143327 32840 74965 5628 40898 45809 93071 15516 81750 102530 13680 60784 80116 104003 69569 17038 51888 16196 18049 53318 27071 16262 1 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N5 O S 36120 1 14855 1 4793 1 1 1 7293 1 1 19497 19462 8126 1 2268 1 3591 26711 1 69619 8258 1 33357 1 9489 10897 1 12479 5418 5022 9968 5083 1 1 1 1 330.1827@1.1868738 1 1 6559 1 1 14347 1 1 1 8207 1 1 126932 3439 1 1 4403 5717 1 9771 11874 1 1 24545 1 1 1 6544 1 1 9771 1 3546 1 1 1 1 390.2761@1.1724261 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21562 13263 1 1 7275 1 1 1 1 1 1 1 1 8163 1 1 1 1 198.0891@1.1963943 2778 1 12536 1 1 9678 1 1 1 1 1 6161 1 1 53114 1 1 1 1 1 1 17338 1 8819 1 1 1 1 1 1 1 1 1 1720 1 1 20945 244.1669@1.2197336 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2348 1 1 1 1 1 1 1 1 1 1 1 1 1 Diethyl adipate - 1.2166648 174570 44270 122092 54850 54158 48381 63221 72144 92710 31348 1 323087 115067 66264 387272 28191 29814 56401 62779 51783 126415 226176 67261 85553 65571 278244 127412 44368 64250 35868 56404 90718 57937 98335 16591 25223 405904 2,3-dinor Thromboxane B1 187660 1 16453 1 30587 1 43631 54308 1 1 1 34845 26361 17725 136430 1 1 225134 32501 1 15329 1 1 9099 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1 1 1 2693 1 1 1 1 2684 1 1 1 2876 1 1 2158 1 1 1 1 1 1 445.3206@1.2317437 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1455 1 1 1 1 1 1 1 1 1 1 1 1 1 383.303@1.230918 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1607 1 10706 1 1 1 1 1479 1 1 1 1 1 1 363.1289@1.2327446 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7186 1 1 1 1 1 1 1 1 1 1 1 1 1 624.3653@1.2327446 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10909 1 1 1 1 1 1 1 1 1 1 1 1 1 532.2945@1.1593277 1 1 1 1 1 1 1 1 7531 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4253 1 1 1 1 1 1 1 1 1 1 1 1 1 C31 H50 O S2 1 7548 7265 3698 20538 7818 1 1 1 12088 1 10155 14902 1 9470 21519 1 1 13391 12588 6622 13054 4537 32972 15060 1 15141 1 7828 1 1 17389 10014 1 1 1 4766 411.2433@1.2387497 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3118 1 1 1 1 1 1 1 1 1 1 1 1 1 C24 H42 N3 O S2 8707 8411 8717 1 81696 8189 1 1 6691 1 1 5607 29912 1 1 29024 11650 1 15818 91344 36977 47532 13974 12108 19110 7390 5372 54730 14117 10314 1 53683 4268 1 1 1 37184 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1 1 1 1 1 1 1 1 11049 9182 1 1 1 1 1 1 1 1 1 1 Artabsin 27591 1 1 1 8316 1 22745 11574 1 1 1 1 6503 5717 4794 7402 20083 1 1 1 1 1 1 1 1 17638 23230 1 11626 7548 1 1 1 1 1 3619 1 391.11@1.1385052 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2169 1 1 1 1 1 1 1 1 1 1 1 572.3567@1.1251901 8566 1 1 1 1 1 1 1 3216 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13126 5962 1 1 1 1 1 1 1 1 1 1 1 524.3209@1.1623985 5995 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10801 1 1 1 1 1 16230 1 1 1 1 1 1 1 1 1 1 1 58.0417@1.13407 1 1 1 1 1 1 1 19648 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2181 1 1 1 1 1 1 1 1 1 1 1 558.34@1.1438998 1 1 1 1 1 1 1 1 2389 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9394 6523 1 1 1 1 1 1 1 1 1 1 1 407.2149@1.1233609 1 1 1 1 1 1 1 27702 1 1 1 1 1 1 7547 1 1 1 1 1 1 1 1 1 7722 6469 4061 1 1 2998 1 1 1 1 1 1 4907 7-Decynoic acid, 5-oxo- 41461 1 1 22374 23963 1 1 58257 5577 4742 1 1 7756 1 30949 1 1 1 2462 1 7691 51881 13205 1 1 59797 62913 6738 6642 23225 1 1 4811 1 1 32965 37310 368.1404@1.1483626 1 1 1 1 1 1 1 1 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1 1 1 2797 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 372.1915@5.8607116 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2515 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1360.7596@5.8627186 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1704 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 959.5603@5.8647256 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1782 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1007.6168@5.9179196 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1802 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 495.8113@0.78018785 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6175 1 1 426.1521@1.0863472 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4019 1 1 311.181@1.0873479 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14298 1 1 280.1312@1.1623937 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14556 1 1 262.0514@1.1824064 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3467 1 1 314.1737@1.2304376 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2803 1 1 574.9924@1.5826993 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1554 1 1 276.103@1.8429288 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5096 1 1 183.0392@1.8819659 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 63133 1 1 221.0373@2.072156 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2181 1 1 289.102@2.1111965 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7753 1 1 435.9584@2.1111965 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3697 1 1 304.0749@2.1232095 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5117 1 1 425.0629@2.1252115 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3374 1 1 274.0868@2.2853873 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2222 1 1 944.0211@2.5036442 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2862 1 1 368.113@2.7589695 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 650623 1 1 570.1577@2.931204 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6803 1 1 585.7467@4.601055 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1854 1 1 1003.576@4.655164 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2878 1 1 1059.5583@5.5019836 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3491 1 1 101.9411@5.7445445 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 730129 1 1 1202.7915@5.8517976 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2546 1 1 135.9953@13.355469 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1665 1 1 249.9286@0.96883184 1 1 1 11728 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1360.2484@1.0188138 1 1 1 13335 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 800.4813@1.0418053 1 1 1 5201 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 816.4871@1.0418053 1 1 1 14251 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 766.5718@1.0667956 1 1 1 2765 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 802.4941@1.0687948 1 1 1 4760 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 452.1604@1.08079 1 1 1 2960 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 264.9908@2.2351012 1 1 1 1540 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 164.995@2.3080416 1 1 1 2131 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1426.0435@2.6966903 1 1 1 5063 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 136.039@2.9124713 1 1 1 2836 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 536.1611@3.086282 1 1 1 5185 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 251.887@3.131231 1 1 1 1693 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 266.9503@3.4788122 1 1 1 2019 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 686.9079@4.633084 1 1 1 2391 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 566.7999@4.6670246 1 1 1 2851 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 869.562@5.4365644 1 1 1 2024 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 772.0675@5.578269 1 1 1 2555 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 699.3936@6.9001026 1 1 1 7630 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 234.0353@6.9689174 1 1 1 13300 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 243.0835@7.6908445 1 1 1 3935 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1056.8739@12.824973 1 1 1 10498 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID Alignment Value Annotations CAS Number ChEBI ID CompositeSpectrum Frequency Mass Compound Name HMP ID Ionization mode LMP ID 576.047@0.663723 0.663723 (575.0399, 1434.005) 2 576.047 576.047@0.663723 - 540.0896@0.667523 0.667523 (539.08215, 3259.372)(540.08606, 1220.656)(541.07996, 2333.4675) 10 540.0896 540.0896@0.667523 - 642.0277@0.66706985 0.66706985 (641.0205, 4528.926)(642.0245, 1369.594)(643.0183, 3061.6282)(644.0201, 779.55) 7 642.0277 642.0277@0.66706985 - 542.0889@0.667052 0.667052 (541.0796, 2003.6749) 2 542.0889 542.0889@0.667052 - 538.0921@0.667706 0.667706 (537.0842, 2695.82)(538.0867, 759.59) 5 538.0921 538.0921@0.667706 - 584.0858@0.6764128 0.6764128 (583.0787, 1271.3866) 3 584.0858 584.0858@0.6764128 - 610.0632@0.681 0.681 (609.0559, 1363.26) 1 610.0632 610.0632@0.681 - 423.9894@0.7004206 0.7004206 (422.98163, 1393.9451) 2 423.9894 423.9894@0.7004206 - C6 H3 O5 0.700932 [ C6 H3 O5, mfg=75.14, overall=75.14 ] (153.99222, 87762.84)(154.99553, 4025.4314) 36 154.9995 C6 H3 O5 - C7 H3 N S 0.70208895 [ C7 H3 N S, mfg=84.28, overall=84.28 ] (131.99023, 102899.484)(132.99356, 4992.1626)(133.99373, 977.20197) 36 132.9975 C7 H3 N S - 112.0072@0.701957 0.701957 (111.00008, 7616.497) 13 112.0072 112.0072@0.701957 - C5 H N3 O3 0.7082133 [ C5 H N3 O3, mfg=87.16, overall=87.16 ] (336.9719, 978.35)(149.9945, 22528.06)(150.99759, 1526.6117) 35 151.002 C5 H N3 O3 - Perfluorooctanesulfonic acid 0.71050334 C18142 Perfluorooctanesulfonic acid [ C8 H F17 O3 S, db=99.65, overall=49.83, CAS ID=1763-23-1, KEGG ID=C18142, METLIN ID=72060 ] 1763-23-1 (498.92996, 212351.77)(499.93283, 19484.81)(500.92752, 10286.426)(501.92993, 1061.5574) 36 499.9372 Perfluorooctanesulfonic acid - C16 H4 N O13 S 0.71175987 [ C16 H4 N O13 S, mfg=68.50, overall=68.50 ] (448.93307, 4582.1772)(449.9343, 863.69) 19 449.9403 C16 H4 N O13 S - 106.9676@0.71222687 0.71222687 (105.96045, 11868.002)(106.9632, 1200.66)(107.957, 1892.03) 11 106.9676 106.9676@0.71222687 - C13 H6 N O10 S2 0.71236074 [ C13 H6 N O10 S2, mfg=85.04, overall=85.04 ] (398.9363, 15340.361)(399.9396, 1343.2411)(400.9356, 1069.4325) 29 399.9437 C13 H6 N O10 S2 - 460.0598@0.714 0.714 (459.0525, 1237.36) 1 460.0598 460.0598@0.714 - 356.8314@0.7173963 0.7173963 (355.82407, 3651.2131) 6 356.8314 356.8314@0.7173963 - C8 H2 Cl N O3 S5 0.71757114 [ C8 H2 Cl N O3 S5, mfg=74.88, overall=74.88 ] (353.82626, 7769.0703)(354.8293, 1161.0834)(355.8241, 4982.623)(356.8281, 420.21) 18 354.8334 C8 H2 Cl N O3 S5 - 352.8355@0.7179183 0.7179183 (351.82812, 7865.8364)(352.83167, 1201.1826)(353.82593, 22955.324)(354.82907, 2471.3066)(355.8238, 12133.123)(356.82724, 1368.1001) 17 352.8355 352.8355@0.7179183 - 281.802@0.7217075 0.7217075 (280.79474, 30957.73)(281.7972, 1140.2675)(282.7925, 17806.408)(283.796, 649.87) 19 281.802 281.802@0.7217075 - 279.804@0.7224 0.7224 (278.79688, 18982.73)(279.79932, 922.95605)(280.79465, 48860.1)(281.79727, 1499.0281)(282.79266, 24746.352)(283.7953, 760.6)(284.7898, 964.53) 18 279.804 279.804@0.7224 - C22 H12 N S2 0.7289427 [ C22 H12 N S2, mfg=95.19, overall=95.19 ] (353.0332, 15979.611)(354.03656, 3878.2986)(355.03363, 2185.881)(356.0329, 730.34) 23 354.0406 C22 H12 N S2 - C7 H3 N3 S4 0.7302876 [ C7 H3 N3 S4, mfg=78.18, overall=78.18 ] (255.91397, 4897.1494)(256.91592, 1158.8688)(257.9111, 822.58) 13 256.9214 C7 H3 N3 S4 - 220.0039@0.73825043 0.73825043 (218.99657, 4108.663)(219.9987, 890.75) 7 220.0039 220.0039@0.73825043 - C16 H18 O2 S3 0.7315915 [ C16 H18 O2 S3, mfg=88.24, overall=44.12 ] (337.0383, 8025.5283)(338.042, 1830.7747)(339.0386, 1147.592) 21 338.0457 C16 H18 O2 S3 - 401.9685@0.7297001 0.7297001 (400.96152, 12331.331)(401.96414, 2036.8267)(402.96136, 1603.21) 3 401.9685 401.9685@0.7297001 - Norwogonin 0.73201704 C10113 Norwogonin [ C15 H10 O5, mfg=91.06, db=91.05, overall=91.06, Lipid ID=LMPK12111329, KEGG ID=C10113, METLIN ID=49753 ] (269.04547, 18771.66)(270.04904, 4179.7915)(271.0523, 1139.8826) 20 270.0528 Norwogonin - LMPK12111329 C17 H N O S3 0.7304383 [ C17 H N O S3, mfg=78.21, overall=78.21 ] (329.9141, 4364.0576)(330.91815, 1240.6223)(331.91772, 885.49744) 17 330.9216 C17 H N O S3 - C16 H6 N O2 0.73145145 [ C16 H6 N O2, mfg=81.65, overall=81.65 ] (279.0125, 1040.48)(243.03198, 10655.069)(244.03574, 1463.2751) 14 244.0391 C16 H6 N O2 - 344.9362@0.73 0.73 (343.9289, 2094.19) 1 344.9362 344.9362@0.73 - 1110.9939@0.73019624 0.73019624 (1109.9868, 1690.53) 2 1110.9939 1110.9939@0.73019624 - Hydroquinone 0.7317022 C00530 Hydroquinone [ C6 H6 O2, mfg=98.58, db=98.58, overall=98.58, CAS ID=123-31-9, KEGG ID=C00530, HMP ID=HMDB02434, METLIN ID=6681 ] 123-31-9 (109.0295, 39358.684)(110.03281, 3065.673)(111.03733, 727.2233) 28 110.0369 Hydroquinone HMDB02434 - 3-Sulfocatechol 0.731612 C06336 3-Sulfocatechol [ C6 H6 O5 S, mfg=99.38, db=99.38, overall=99.38, KEGG ID=C06336, METLIN ID=66375 ] (378.98007, 1337.942)(188.98647, 194823.69)(189.98952, 14440.308)(190.9844, 8982.876)(191.9863, 1104.3386) 32 189.9938 3-Sulfocatechol - C16 H14 O3 S3 0.73256266 [ C16 H14 O3 S3, mfg=88.77, overall=88.77 ] (349.00204, 47994.31)(350.00552, 8392.868)(351.00543, 6442.5347)(352.0048, 1311.532) 29 350.0093 C16 H14 O3 S3 - 176.9643@0.73219496 0.73219496 (175.95694, 2326.87) 2 176.9643 176.9643@0.73219496 - 5,7,4''-Trihydroxyflavanone 7-sulfate 0.7316172 5,7,4''-Trihydroxyflavanone 7-sulfate [ C15 H12 O8 S, mfg=70.93, db=70.90, overall=70.91, Lipid ID=LMPK12140327, METLIN ID=52811 ] (351.01697, 9656.338)(352.02048, 1955.7555)(353.0284, 1814.85) 20 352.025 5,7,4''-Trihydroxyflavanone 7-sulfate - LMPK12140327 228.0811@0.7324595 0.7324595 (227.07364, 3868.7178)(228.07721, 1140.145) 9 228.0811 228.0811@0.7324595 - p-Benzosemiquinone 0.7324581 C02389 p-Benzosemiquinone [ C6 H5 O2, mfg=47.59, db=47.59, overall=47.59, KEGG ID=C02389, METLIN ID=65762 ] (108.02161, 3204.12) 10 109.0291 p-Benzosemiquinone - 366.0405@0.730324 0.730324 (365.033, 4635.9766)(366.03662, 1081.2983)(367.0192, 750.78) 9 366.0405 366.0405@0.730324 - L-Ascorbic acid 0.7367018 C00072 L-Ascorbic acid [ C6 H8 O6, mfg=88.58, db=88.58, overall=88.58, CAS ID=50-81-7, KEGG ID=C00072, HMP ID=HMDB00044, METLIN ID=249 ] 50-81-7 (387.03354, 1049.1433)(351.0524, 1138.98)(175.02483, 12287.372)(176.02763, 1384.2776)(177.0269, 632.71) 37 176.0321 L-Ascorbic acid HMDB00044 - Ascorbate 2-sulfate 0.7367556 C02812 Ascorbate 2-sulfate [ C6 H8 O9 S, mfg=99.14, db=99.15, overall=99.14, KEGG ID=C02812, METLIN ID=65843 ] (254.98187, 176491.05)(255.98488, 13845.578)(256.9807, 9369.936)(257.98254, 862.28314) 37 255.989 Ascorbate 2-sulfate - 180.8898@0.761401 0.761401 (179.88274, 3695.055) 6 180.8898 180.8898@0.761401 - 288.0313@0.7381891 0.7381891 (287.0234, 1834.4651) 2 288.0313 288.0313@0.7381891 - 265.8979@0.7385855 0.7385855 (264.8907, 2076.9238) 8 265.8979 265.8979@0.7385855 - 353.0586@0.73733306 0.73733306 (352.05112, 1952.0599) 6 353.0586 353.0586@0.73733306 - 267.8959@0.73883706 0.73883706 (266.88846, 2440.2432) 12 267.8959 267.8959@0.73883706 - C16 H14 O2 S3 0.74149925 [ C16 H14 O2 S3, mfg=88.52, overall=88.52 ] (333.00775, 38291.766)(334.0112, 6740.882)(335.01178, 5074.9204)(336.0146, 1108.6276) 27 334.0147 C16 H14 O2 S3 - Anhydroglycinol 0.7416897 C10200 Anhydroglycinol [ C15 H10 O4, mfg=78.78, db=78.71, overall=78.74, Lipid ID=LMPK12070149, KEGG ID=C10200, METLIN ID=48237 ] (253.0507, 12179.313)(254.05324, 2651.71) 21 254.0581 Anhydroglycinol - LMPK12070149 596.7782@0.742 0.742 (595.7709, 2971.39) 1 596.7782 596.7782@0.742 - C25 H8 N5 0.7429358 [ C25 H8 N5, mfg=79.57, overall=79.57 ] (377.0696, 2771.501)(378.07315, 852.81665) 11 378.0769 C25 H8 N5 - 201.9936@0.74158907 0.74158907 (200.98637, 5652.324)(201.9897, 1076.1533) 19 201.9936 201.9936@0.74158907 - C8 H N O9 S3 0.7469934 [ C8 H N O9 S3, mfg=47.61, overall=47.61 ] (349.87402, 9325.028) 14 350.8813 C8 H N O9 S3 - C7 H2 Cl O 0.746377 [ C7 H2 Cl O, mfg=38.40, overall=38.40 ] (135.97086, 9604.446) 30 136.9783 C7 H2 Cl O - 749.4338@0.7498965 0.7498965 (748.4258, 6675.8247) 4 749.4338 749.4338@0.7498965 - C14 H17 N S4 0.7456832 [ C14 H17 N S4, mfg=86.40, overall=86.40 ] (326.01602, 6889.155)(327.01926, 1672.0854)(328.0152, 1274.7687) 21 327.0233 C14 H17 N S4 - 210.9938@0.747319 0.747319 (209.98666, 12767.283)(210.9901, 1941.4657) 10 210.9938 210.9938@0.747319 - 227.8376@0.74821645 0.74821645 (226.83008, 10181.239)(227.83022, 1511.9939)(228.82614, 738.91003) 12 227.8376 227.8376@0.74821645 - 546.6638@0.7537496 0.7537496 (545.6566, 2006.58)(546.66205, 763.27)(547.6536, 5246.1553)(548.6594, 1053.465)(549.6516, 4686.75)(550.6537, 743.4)(551.6506, 2248.01) 4 546.6638 546.6638@0.7537496 - 359.7298@0.751189 0.751189 (718.4522, 1059.6901)(358.72263, 76159.72)(359.7252, 2378.5579)(360.72067, 228523.52)(361.72308, 6815.119)(362.71866, 230510.47)(363.72104, 6846.5054)(364.7164, 80618.54)(365.71884, 2410.6565)(366.7138, 3348.829) 32 359.7298 359.7298@0.751189 - 548.6616@0.75226074 0.75226074 (547.65393, 4259.3022)(548.65735, 1129.1149)(549.6516, 4687.8613)(550.6546, 913.00574)(551.64996, 1841.9052) 28 548.6616 548.6616@0.75226074 - 723.4542@0.7535812 0.7535812 (722.44806, 10256.456)(723.4506, 1156.47)(724.4453, 23591.4)(725.4475, 1777.3)(726.4433, 21047.74)(727.4468, 1483.31)(728.441, 8440.49) 7 723.4542 723.4542@0.7535812 - C6 H S2 0.7552013 [ C6 H S2, mfg=46.94, overall=46.94 ] (135.94502, 7163.025) 25 136.9522 C6 H S2 - 441.685@0.7566686 0.7566686 (440.6774, 3024.2673)(441.68494, 1138.8663)(442.67535, 2996.305)(443.6834, 1126.37)(444.6727, 1624.59) 8 441.685 441.685@0.7566686 - 138.9478@0.7550732 0.7550732 (137.94048, 2797.5583)(138.94165, 917.48) 23 138.9478 138.9478@0.7550732 - 216.0089@0.74275494 0.74275494 (215.00165, 3070.1716)(216.0028, 835.35333) 6 216.0089 216.0089@0.74275494 - C22 H10 N O3 0.75815225 [ C22 H10 N O3, mfg=84.38, overall=84.38 ] (335.05902, 5627.5186)(336.06244, 1329.0682) 21 336.0662 C22 H10 N O3 - 707.7583@0.7586267 0.7586267 (706.751, 3230.765)(707.75354, 828.31006)(708.749, 1373.62) 6 707.7583 707.7583@0.7586267 - C14 H4 N O3 0.76962245 [ C14 H4 N O3, mfg=79.77, overall=79.77 ] (233.01245, 4238.648)(234.01607, 1107.188)(235.0134, 811.74)(215.00189, 7824.6504)(216.00461, 1593.835) 22 234.02 C14 H4 N O3 - 669.5244@0.76208735 0.76208735 (668.5174, 2920.1516) 12 669.5244 669.5244@0.76208735 - C42 H86 Cl2 O2 0.7631527 [ C42 H86 Cl2 O2, mfg=47.62, overall=47.62 ] (691.59326, 2528.1511) 7 692.6007 C42 H86 Cl2 O2 - 685.7764@0.76063967 0.76063967 (684.7688, 3435.3796)(685.7715, 908.26666)(686.76654, 1637.08) 5 685.7764 685.7764@0.76063967 - 667.5259@0.7606751 0.7606751 (666.5192, 4559.326) 5 667.5259 667.5259@0.7606751 - 643.5467@0.76290077 0.76290077 (642.5393, 5979.6987) 6 643.5467 643.5467@0.76290077 - 179.8876@0.7717058 0.7717058 (178.88034, 20914.639)(179.8826, 3137.2622)(180.87851, 10955.724)(181.88072, 483.2605)(182.87479, 768.015) 29 179.8876 179.8876@0.7717058 - 651.5382@0.7629136 0.7629136 (650.5313, 2024.265) 4 651.5382 651.5382@0.7629136 - 683.7785@0.7608073 0.7608073 (682.7711, 3775.33)(683.7763, 1128.15)(684.7699, 5517.7)(685.7708, 1271.06)(686.7665, 2217.47) 5 683.7785 683.7785@0.7608073 - 645.5446@0.76193774 0.76193774 (644.53754, 14315.686)(645.5405, 1409.3766)(646.53546, 18639.205)(647.53674, 1463.97)(648.53375, 11067.891) 7 645.5446 645.5446@0.76193774 - 700.8042@0.76124704 0.76124704 (699.7979, 2963.1274)(700.7998, 927.7933)(701.7959, 3177.6965) 4 700.8042 700.8042@0.76124704 - 702.8025@0.7633393 0.7633393 (701.79553, 2610.585)(702.7927, 826.82)(703.7932, 1690.05) 2 702.8025 702.8025@0.7633393 - 665.5284@0.7635297 0.7635297 (664.5214, 2110.8035) 3 665.5284 665.5284@0.7635297 - 690.6021@0.7626826 0.7626826 (689.59546, 2749.423) 6 690.6021 690.6021@0.7626826 - 647.5427@0.76376003 0.76376003 (646.5352, 8189.434)(647.53845, 1317.765)(648.5333, 9366.18) 9 647.5427 647.5427@0.76376003 - 641.5492@0.763 0.763 (640.542, 1681.08) 1 641.5492 641.5492@0.763 - 694.5974@0.76381844 0.76381844 (693.5912, 1629.385) 4 694.5974 694.5974@0.76381844 - C8 H2 N4 O4 S2 0.7650438 [ C8 H2 N4 O4 S2, mfg=81.53, overall=81.53 ] (280.94516, 40444.043)(281.9469, 1559.0167)(282.94077, 2228.4937) 37 281.9523 C8 H2 N4 O4 S2 - 290.0448@0.7714674 0.7714674 (289.03763, 5982.6104)(290.0408, 1110.1901)(291.0355, 1182.49) 9 290.0448 290.0448@0.7714674 - 671.5226@0.76302147 0.76302147 (670.5151, 2722.345) 4 671.5226 671.5226@0.76302147 - 79.9262@0.7658339 0.7658339 (78.9189, 48488.793) 29 79.9262 79.9262@0.7658339 - 513.076@0.7696718 0.7696718 (512.06854, 4366.144)(513.0715, 1826.91)(514.068, 1126.83) 5 513.076 513.076@0.7696718 - C15 H14 O6 S 0.76860446 [ C15 H14 O6 S, mfg=99.33, overall=99.33 ] (643.09393, 2685.1667)(644.09705, 1547.4655)(645.0946, 1238.925)(321.04385, 231810.19)(322.04688, 41125.625)(323.04376, 13542.3955)(324.0455, 2118.8987)(325.0439, 334.16) 25 322.0511 C15 H14 O6 S - 286.8476@0.7698425 0.7698425 (285.84045, 8125.918)(286.84085, 964.0616) 31 286.8476 286.8476@0.7698425 - 605.8679@0.7697135 0.7697135 (604.8606, 5882.5127)(605.8639, 1196.4175)(606.8585, 3251.6748)(607.8612, 810.395) 4 605.8679 605.8679@0.7697135 - 209.8596@0.7826577 0.7826577 (208.85196, 1933.9474) 4 209.8596 209.8596@0.7826577 - 156.9136@0.7711866 0.7711866 (155.9064, 7928.587) 30 156.9136 156.9136@0.7711866 - 114.9182@0.770833 0.770833 (113.91095, 2724.66) 8 114.9182 114.9182@0.770833 - 201.893@0.7701465 0.7701465 (200.88564, 50485.76)(201.879, 10680.007)(202.88419, 41680.13)(203.8849, 1425.3759)(204.88113, 1743.6044) 7 201.893 201.893@0.7701465 - 161.8813@0.76975954 0.76975954 (160.87373, 10876.058) 28 161.8813 161.8813@0.76975954 - Phenyl sulfate 0.77008986 C00850 Phenyl sulfate [ C6 H6 O4 S, mfg=99.61, db=99.61, overall=99.61, CAS ID=937-34-8, KEGG ID=C00850, METLIN ID=1828 ] 937-34-8 (346.99026, 1951.815)(172.99156, 181039.73)(173.99454, 13967.028)(174.9886, 8753.232)(175.99243, 1129.92) 35 173.9988 Phenyl sulfate - 242.0945@0.76930004 0.76930004 (241.087, 2645.6484)(242.09006, 643.94995) 11 242.0945 242.0945@0.76930004 - C30 H31 N O12 S2 0.769142 [ C30 H31 N O12 S2, mfg=92.68, overall=92.68 ] (660.12067, 11541.64)(661.124, 4139.488)(662.122, 2440.3367) 17 661.128 C30 H31 N O12 S2 - 159.8829@0.76966447 0.76966447 (158.87563, 10525.642) 30 159.8829 159.8829@0.76966447 - 571.629@0.77217805 0.77217805 (570.62366, 2843.0) 2 571.629 571.629@0.77217805 - 281.8197@0.77057683 0.77057683 (562.6314, 2804.231)(280.81192, 43276.277)(281.81412, 1691.1874)(282.8102, 96292.88)(283.813, 2969.9487)(284.80826, 51338.805)(285.8111, 1825.21)(286.8055, 2751.982) 18 281.8197 281.8197@0.77057683 - 228.8729@0.76969486 0.76969486 (227.86557, 6635.3154)(228.86505, 1658.8325) 35 228.8729 228.8729@0.76969486 - 200.8885@0.7704342 0.7704342 (199.88124, 81774.22)(200.88374, 18225.28)(201.87833, 9894.253)(202.88078, 1539.0967) 35 200.8885 200.8885@0.7704342 - Phenol 0.77064246 C00146 Phenol [ C6 H6 O, mfg=79.14, db=79.14, overall=79.14, CAS ID=108-95-2, KEGG ID=C00146, HMP ID=HMDB00228, METLIN ID=128 ] 108-95-2 (93.03456, 33178.043)(94.03646, 3294.497) 33 94.0418 Phenol HMDB00228 - Cefaclor 0.7712111 C06877 Cefaclor [ C15 H14 Cl N3 O4 S, mfg=46.25, db=69.82, overall=58.04, CAS ID=53994-73-3, KEGG ID=C06877, METLIN ID=1580 ] 53994-73-3 (402.00803, 3812.0474)(403.01108, 1232.8213)(404.00668, 836.10754) 18 403.0155 Cefaclor - 288.8434@0.7704212 0.7704212 (287.83603, 122374.58)(288.83725, 12833.102)(289.83197, 21898.826)(290.83368, 2183.2642)(291.82834, 1635.0771) 37 288.8434 288.8434@0.7704212 - 230.8684@0.7700701 0.7700701 (229.86108, 102684.914)(230.86212, 8594.479)(231.85706, 14182.486)(232.85838, 1223.1924)(233.86009, 968.38617) 37 230.8684 230.8684@0.7700701 - 158.9082@0.7709347 0.7709347 (157.90092, 147571.7)(158.90114, 20142.656)(159.89857, 10374.625)(160.89645, 1009.7739) 37 158.9082 158.9082@0.7709347 - 126.936@0.77089334 0.77089334 (125.92871, 2242.0288) 9 126.936 126.936@0.77089334 - 242.8686@0.7741379 0.7741379 (241.86139, 3502.3743)(242.86125, 806.536)(243.85823, 858.7722) 17 242.8686 242.8686@0.7741379 - 622.8943@0.77167845 0.77167845 (621.8884, 2457.1) 2 622.8943 622.8943@0.77167845 - 652.9236@0.771 0.771 (651.9163, 1230.96) 1 652.9236 652.9236@0.771 - 624.8914@0.76980585 0.76980585 (623.88513, 1082.505) 2 624.8914 624.8914@0.76980585 - 569.6319@0.7707097 0.7707097 (568.62524, 10150.633) 3 569.6319 569.6319@0.7707097 - 142.9132@0.77019346 0.77019346 (141.90591, 5907.872)(142.91351, 1814.979)(143.90483, 608.80005) 31 142.9132 142.9132@0.77019346 - 468.7527@0.7743939 0.7743939 (467.74554, 2247.9656)(468.7477, 800.88)(469.7434, 5445.08)(470.744, 1183.17)(471.7409, 2466.74) 7 468.7527 468.7527@0.7743939 - 565.6362@0.77130663 0.77130663 (564.6293, 11273.115)(565.63184, 1070.3033)(566.6268, 27031.08)(567.62964, 1651.075)(568.6249, 19946.441)(569.6284, 1292.775)(570.6229, 5725.19) 5 565.6362 565.6362@0.77130663 - 567.634@0.77152514 0.77152514 (566.6269, 14856.097)(567.6316, 920.67)(568.6254, 11456.2) 3 567.634 567.634@0.77152514 - 979.9844@0.7722296 0.7722296 (978.977, 19690.92)(980.00543, 3548.9033)(980.9998, 1510.4335) 35 979.9844 979.9844@0.7722296 - 181.8858@0.7757697 0.7757697 (362.7637, 5867.9)(363.7743, 1460.57)(364.7635, 3093.31)(180.87863, 10890.808)(181.88065, 799.775)(182.87476, 1127.05) 5 181.8858 181.8858@0.7757697 - 587.6186@0.7733159 0.7733159 (586.6111, 3065.7275) 4 587.6186 587.6186@0.7733159 - C26 H22 Cl N16 O6 0.7699479 [ C26 H22 Cl N16 O6, mfg=81.25, overall=81.25 ] (688.1519, 6491.0635)(689.1549, 2590.0693)(690.15137, 2536.9934) 13 689.1594 C26 H22 Cl N16 O6 - 4-Sulfobenzyl alcohol 0.778158 C06678 4-Sulfobenzyl alcohol [ C7 H8 O4 S, mfg=94.68, db=94.68, overall=94.68, KEGG ID=C06678, METLIN ID=66489 ] (375.0208, 8901.232)(376.02435, 4822.865)(377.0195, 3237.9)(187.00711, 252765.72)(188.00989, 29697.205)(189.00313, 19864.07)(190.00711, 3186.3071) 35 188.0144 4-Sulfobenzyl alcohol - C5 H2 Cl3 S 0.77051044 [ C5 H2 Cl3 S, mfg=47.44, overall=47.44 ] (197.88681, 4549.6963) 25 198.894 C5 H2 Cl3 S - 383.742@0.7736505 0.7736505 (382.73508, 1977.098) 5 383.742 383.742@0.7736505 - C28 H30 N2 O9 S4 0.77117646 [ C28 H30 N2 O9 S4, mfg=87.29, overall=87.29 ] (665.07587, 8005.6475)(666.07935, 2836.921)(667.0767, 1762.874)(668.0791, 1218.92) 20 666.0834 C28 H30 N2 O9 S4 - 627.85@0.77308756 0.77308756 (626.8426, 3907.1565)(627.8458, 1360.425)(628.84045, 3246.175) 6 627.85 627.85@0.77308756 - 589.6157@0.7733243 0.7733243 (588.6086, 4218.1533) 3 589.6157 589.6157@0.7733243 - 470.7506@0.77372426 0.77372426 (469.74316, 3131.267)(470.74448, 1007.16406)(471.74112, 2483.248)(472.7435, 584.15) 20 470.7506 470.7506@0.77372426 - 518.0308@0.7716447 0.7716447 (517.02356, 6736.407)(518.0268, 1604.1276)(519.0244, 1173.5839) 16 518.0308 518.0308@0.7716447 - 479.7971@0.7731006 0.7731006 (478.79028, 3203.9312) 8 479.7971 479.7971@0.7731006 - 267.8728@0.78464013 0.78464013 (266.8655, 1591.5076) 4 267.8728 267.8728@0.78464013 - 326.8492@0.7838187 0.7838187 (325.84174, 1983.425) 2 326.8492 326.8492@0.7838187 - 4-Hydroxyphenylpyruvic acid 0.78605634 C01179 4-Hydroxyphenylpyruvic acid [ C9 H8 O4, mfg=78.70, db=78.68, overall=78.69, CAS ID=156-39-8, KEGG ID=C01179, METLIN ID=3315 ] 156-39-8 (179.03503, 6259.7925)(180.03658, 829.565) 12 180.0426 4-Hydroxyphenylpyruvic acid - 3,4-Dihydroxystyrene 0.78497297 C06224 3,4-Dihydroxystyrene [ C8 H8 O2, mfg=76.15, db=76.14, overall=76.15, CAS ID=, KEGG ID=C06224, METLIN ID=64173 ] (271.1002, 675.63)(135.04512, 7118.4927)(136.04623, 878.29297) 12 136.0522 3,4-Dihydroxystyrene - C9 H8 O7 S 0.78500265 [ C9 H8 O7 S, mfg=85.97, overall=85.97 ] (258.99188, 26763.756)(259.9946, 3271.8127)(260.9987, 2458.5916) 30 259.9991 C9 H8 O7 S - 580.1162@0.7881438 0.7881438 (579.1104, 4120.518)(580.1133, 1678.9622) 6 580.1162 580.1162@0.7881438 - 179.8877@0.7839295 0.7839295 (178.88036, 19694.816)(179.88252, 4144.006)(180.87857, 11008.881)(181.88084, 535.3175)(182.8754, 577.485) 8 179.8877 179.8877@0.7839295 - 518.8078@0.7881721 0.7881721 (517.8008, 2687.37) 2 518.8078 518.8078@0.7881721 - C29 H19 N O5 S3 0.7885158 [ C29 H19 N O5 S3, mfg=91.62, overall=91.62 ] (556.03467, 7328.2246)(557.0382, 2124.7507)(558.03394, 1515.5449) 13 557.0418 C29 H19 N O5 S3 - 230.0965@0.793847 0.793847 (229.08916, 4690.677)(230.09167, 961.175) 23 230.0965 230.0965@0.793847 - C15 H14 O7 S 0.78986615 [ C15 H14 O7 S, mfg=92.98, overall=46.49 ] (337.03845, 8686.538)(338.04187, 1818.428)(339.03693, 1011.6471) 24 338.0457 C15 H14 O7 S - 361.0286@0.7905587 0.7905587 (360.02115, 2191.804)(361.0228, 986.41) 5 361.0286 361.0286@0.7905587 - N-acetyl-2-carboxy Benzenesulfonamide 0.7931195 N-acetyl-2-carboxy Benzenesulfonamide [ C9 H9 N O5 S, mfg=89.48, db=89.45, overall=89.47, CAS ID=849067-18-1, METLIN ID=45011 ] 849067-18-1 (242.01283, 9953.659)(243.01692, 1515.415)(244.01013, 1059.0975) 18 243.0201 N-acetyl-2-carboxy Benzenesulfonamide - 573.0383@0.79726344 0.79726344 (572.02936, 1729.8433) 3 573.0383 573.0383@0.79726344 - 189.0095@0.8144927 0.8144927 (188.00261, 7108.555) 6 189.0095 189.0095@0.8144927 - C15 H5 Cl N3 0.7949179 [ C15 H5 Cl N3, mfg=69.62, overall=69.62 ] (296.97986, 3677.8276)(261.00677, 7449.095)(262.01077, 1460.3081)(263.0167, 3471.26) 22 262.0146 C15 H5 Cl N3 - C16 H6 N4 O3 S 0.79586047 [ C16 H6 N4 O3 S, mfg=87.48, overall=87.48 ] (333.00888, 9395.921)(334.01144, 2244.113)(335.01175, 1072.6125) 14 334.0151 C16 H6 N4 O3 S - 3,4-Dihydroxyphenylglycol O-sulfate 0.7961429 3,4-Dihydroxyphenylglycol O-sulfate [ C8 H10 O7 S, mfg=96.58, db=96.56, overall=96.57, CAS ID=3415-68-7, HMP ID=HMDB01474, METLIN ID=58050 ] 3415-68-7 (249.00742, 9520.992)(250.01065, 1146.7085)(251.00713, 801.9955)(230.9961, 648.0) 37 250.0146 3,4-Dihydroxyphenylglycol O-sulfate HMDB01474 - 81.9722@0.8057306 0.8057306 (80.96509, 6719.428) 6 81.9722 81.9722@0.8057306 - 684.0861@0.80000186 0.80000186 (683.0788, 1597.85)(684.0828, 740.1) 3 684.0861 684.0861@0.80000186 - 312.9337@0.80053693 0.80053693 (311.92758, 1547.93) 6 312.9337 312.9337@0.80053693 - C8 H7 N O4 S 0.7999525 [ C8 H7 N O4 S, mfg=98.92, overall=98.92 ] (425.01123, 6619.9297)(426.01462, 2211.5547)(427.0105, 1875.8859)(212.00247, 308243.25)(213.00583, 28838.268)(214.00015, 14621.859)(215.00308, 1946.7203) 37 213.0098 C8 H7 N O4 S - C25 H25 N12 O7 S3 0.8012846 [ C25 H25 N12 O7 S3, mfg=91.22, overall=91.22 ] (700.10504, 5302.681)(701.1077, 1914.6614)(702.1049, 1277.9734) 8 701.1122 C25 H25 N12 O7 S3 - C33 H3 N4 O S3 0.80043095 [ C33 H3 N4 O S3, mfg=90.13, overall=90.13 ] (565.93915, 3373.9973)(566.94104, 1395.042)(567.9388, 819.88257) 12 566.9465 C33 H3 N4 O S3 - C20 H4 N2 O2 S3 0.8018679 [ C20 H4 N2 O2 S3, mfg=88.89, overall=88.89 ] (398.93533, 4316.2944)(399.93677, 1234.4479)(400.93338, 689.39246) 27 399.9422 C20 H4 N2 O2 S3 - C14 H8 N8 O6 S2 0.8016115 [ C14 H8 N8 O6 S2, mfg=98.41, overall=98.41 ] (446.9932, 39161.0)(447.99622, 7804.1797)(448.9922, 4325.1294)(449.99426, 1019.1664) 26 448.0004 C14 H8 N8 O6 S2 - 80.9646@0.7920423 0.7920423 (79.95734, 15800.208)(80.964966, 2611.479)(81.9533, 957.61) 31 80.9646 80.9646@0.7920423 - C24 H22 N10 O10 S3 0.8024954 [ C24 H22 N10 O10 S3, mfg=94.17, overall=94.17 ] (705.06067, 6749.503)(706.0635, 2097.3494)(707.0599, 1408.6907) 15 706.0679 C24 H22 N10 O10 S3 - C18 H21 N3 O8 S2 0.8020037 [ C18 H21 N3 O8 S2, mfg=97.42, overall=97.42 ] (470.06924, 9779.538)(471.0723, 2267.0725)(472.0684, 1387.1371) 22 471.0762 C18 H21 N3 O8 S2 - C21 H15 N8 O13 S3 0.80254716 [ C21 H15 N8 O13 S3, mfg=98.65, overall=98.65 ] (681.9846, 6439.0645)(682.98755, 1949.1836)(683.9834, 1357.3593)(684.9833, 372.44) 17 682.9919 C21 H15 N8 O13 S3 - C32 H10 N3 O3 0.80361176 [ C32 H10 N3 O3, mfg=75.10, overall=75.10 ] (483.06445, 3751.919)(484.0687, 1088.7784) 12 484.0718 C32 H10 N3 O3 - C27 H37 N8 O6 S5 0.8031423 [ C27 H37 N8 O6 S5, mfg=87.91, overall=87.91 ] (728.1364, 4831.3022)(729.13947, 1725.9276)(730.13605, 1388.115) 13 729.1432 C27 H37 N8 O6 S5 - (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate 0.83569986 (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate [ C9 H12 O7 S, mfg=62.54, db=62.48, overall=62.51, CAS ID=3415-67-6, METLIN ID=1596 ] 3415-67-6 (263.02283, 3880.04)(264.0257, 890.78) 23 264.0301 (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate - 189.994@0.805 0.805 (188.9867, 5516.33)(189.9842, 875.22) 1 189.994 189.994@0.805 - 917.9826@0.8027093 0.8027093 (916.9753, 1947.67) 2 917.9826 917.9826@0.8027093 - 302.0463@0.8079171 0.8079171 (301.03864, 1623.815)(302.0397, 808.42) 6 302.0463 302.0463@0.8079171 - C8 H14 N3 O2 S 0.8102732 [ C8 H14 N3 O2 S, mfg=91.97, overall=91.97 ] (215.07349, 21601.186)(216.07692, 2269.2354)(217.0773, 999.925) 37 216.0806 C8 H14 N3 O2 S - 297.9869@0.8062204 0.8062204 (296.97977, 3476.957)(297.9851, 722.9) 15 297.9869 297.9869@0.8062204 - C7 H13 N5 O S 0.8087651 [ C7 H13 N5 O S, mfg=47.62, overall=47.62 ] (214.0768, 6371.098) 33 215.0842 C7 H13 N5 O S - 290.1557@0.81339574 0.81339574 (289.14786, 2514.895) 2 290.1557 290.1557@0.81339574 - 352.228@0.8158912 0.8158912 (351.2206, 3484.7217)(352.22354, 1132.5834) 19 352.228 352.228@0.8158912 - C8 H10 O2 S3 0.8145774 [ C8 H10 O2 S3, mfg=87.61, overall=43.80 ] (232.97615, 11495.82)(233.98112, 1475.0256)(234.97476, 1474.4861) 21 233.9832 C8 H10 O2 S3 - 229.0047@0.81730515 0.81730515 (227.99762, 3250.5588) 8 229.0047 229.0047@0.81730515 - 214.9712@0.81446856 0.81446856 (213.96376, 1988.6874)(214.9657, 1065.3) 11 214.9712 214.9712@0.81446856 - 533.9325@0.8181927 0.8181927 (532.92523, 6829.028)(533.92865, 1012.86)(534.9223, 2244.92) 13 533.9325 533.9325@0.8181927 - C21 H26 N O 0.8188565 [ C21 H26 N O, mfg=84.70, overall=84.70 ] (307.1947, 6786.674)(308.19794, 1524.21) 36 308.202 C21 H26 N O - Halfordinol 0.80608374 C10596 Halfordinol [ C14 H10 N2 O2, mfg=47.62, db=62.44, overall=55.03, CAS ID=4210-82-6, KEGG ID=C10596, METLIN ID=68416 ] 4210-82-6 (273.0436, 5176.1567)(274.04395, 1695.4885)(275.0402, 952.45) 11 274.0512 Halfordinol - Tetradecyl sulfate 0.8230049 D06882 Tetradecyl sulfate [ C14 H30 O4 S, mfg=98.12, db=98.12, overall=98.12, CAS ID=139-88-8, KEGG ID=D06882, HMP ID=, METLIN ID=2469 ] 139-88-8 (293.17868, 30570.215)(294.1818, 5000.1523)(295.17654, 1798.9174) 32 294.1858 Tetradecyl sulfate - C41 H51 N O3 S3 0.8230257 [ C41 H51 N O3 S3, mfg=88.55, overall=88.55 ] (700.29504, 3673.6843)(701.29834, 1632.6748)(702.2979, 990.72) 19 701.3027 C41 H51 N O3 S3 - 324.1975@0.822421 0.822421 (323.19006, 3051.4177)(324.191, 713.3) 12 324.1975 324.1975@0.822421 - C8 H10 O5 S 0.8254785 [ C8 H10 O5 S, mfg=84.93, overall=84.93 ] (217.01762, 12742.403)(218.02098, 1571.0104)(219.01067, 1285.4183) 29 218.0248 C8 H10 O5 S - C13 H28 O4 S 0.82554764 [ C13 H28 O4 S, mfg=85.27, overall=85.27 ] (559.334, 1367.7)(279.1635, 11028.306)(280.16653, 1941.1637)(281.16187, 1678.975) 31 280.1709 C13 H28 O4 S - 2-Hydroxyfelbamate 0.8285713 C16582 2-Hydroxyfelbamate [ C11 H14 N2 O5, mfg=97.35, db=97.34, overall=97.35, CAS ID=109482-32-8, KEGG ID=C16582, METLIN ID=2655 ] 109482-32-8 (253.08295, 22255.268)(254.08607, 3339.731)(255.08669, 889.8133) 34 254.0902 2-Hydroxyfelbamate - C9 H14 O3 S 0.82942694 [ C9 H14 O3 S, mfg=89.24, overall=89.24 ] (201.05785, 16268.45)(202.06114, 1889.4792)(203.06197, 860.6966) 35 202.065 C9 H14 O3 S - C26 H16 Cl N3 O3 0.8307251 [ C26 H16 Cl N3 O3, mfg=80.70, overall=80.70 ] (452.08063, 3603.1538)(453.0826, 1235.644)(454.08136, 1425.52) 23 453.0877 C26 H16 Cl N3 O3 - Hydroquinone - 0.8294034 0.8294034 C00530 Hydroquinone [ C6 H6 O2, mfg=76.90, db=76.90, overall=76.90, CAS ID=123-31-9, KEGG ID=C00530, HMP ID=HMDB02434, METLIN ID=6681 ] 123-31-9 (109.02965, 6727.077)(110.032364, 835.59406) 20 110.0368 Hydroquinone - 0.8294034 HMDB02434 - Borreverine 0.8314288 C09082 Borreverine [ C32 H40 N4, mfg=64.10, db=64.11, overall=64.10, CAS ID=51109-65-0, KEGG ID=C09082, METLIN ID=67413 ] 51109-65-0 (479.31857, 7098.548)(480.32187, 2289.5103)(481.31058, 1411.4501) 35 480.3261 Borreverine - Lauryl hydrogen sulfate 0.83064514 C11166 Lauryl hydrogen sulfate [ C12 H26 O4 S, mfg=98.78, db=98.78, overall=98.78, CAS ID=151-21-3, KEGG ID=C11166, HMP ID=HMDB05004, METLIN ID=58284 ] 151-21-3 (531.30273, 9404.53)(532.3053, 5344.42)(533.2975, 5433.42)(534.2992, 1112.16)(265.14792, 70449.734)(266.15115, 9730.239)(267.14694, 3551.1685)(268.14886, 1500.63) 37 266.1553 Lauryl hydrogen sulfate HMDB05004 - Auricularine 0.8304261 C09043 Auricularine [ C33 H42 N4, mfg=81.41, db=81.42, overall=81.42, CAS ID=73706-32-8, KEGG ID=C09043, METLIN ID=67378 ] 73706-32-8 (493.33475, 4425.2534)(494.33795, 1552.677)(495.33798, 694.5383) 29 494.3418 Auricularine - 252.1393@0.83374023 0.83374023 (251.1321, 4616.358)(252.13539, 921.4266)(253.1343, 929.43) 6 252.1393 252.1393@0.83374023 - 136.016@0.8328691 0.8328691 (135.00854, 3466.2712) 8 136.016 136.016@0.8328691 - 754.4475@0.831775 0.831775 (753.4403, 2870.2092)(754.4432, 1488.705)(755.44226, 1204.4099) 14 754.4475 754.4475@0.831775 - cholesterol sulfate 0.831861 C18043 cholesterol sulfate [ C27 H46 O4 S, mfg=98.53, db=98.53, overall=98.53, CAS ID=1256-86-6, Lipid ID=LMST05020016, KEGG ID=C18043, HMP ID=HMDB00653, METLIN ID=5625 ] 1256-86-6 (931.6148, 5850.689)(932.6179, 3551.0305)(933.6185, 2088.5105)(934.6188, 1146.7174)(465.30396, 230400.67)(466.30722, 69277.04)(467.30713, 19268.932)(468.3077, 4121.608)(469.30948, 757.7528) 37 466.3113 cholesterol sulfate HMDB00653 - LMST05020016 253.9511@0.833 0.833 (252.9438, 1361.73) 1 253.9511 253.9511@0.833 - 464.2959@0.8341773 0.8341773 (463.289, 2831.594)(464.2919, 1083.21) 26 464.2959 464.2959@0.8341773 - 225.8736@0.8371386 0.8371386 (224.86624, 3015.7478) 14 225.8736 225.8736@0.8371386 - Etioporphyrin III 0.8326201 Etioporphyrin III [ C32 H38 N4, mfg=74.49, db=74.50, overall=74.50, HMP ID=HMDB00616, METLIN ID=5589 ] (477.3038, 5155.526)(478.30728, 1744.6292) 29 478.3112 Etioporphyrin III HMDB00616 - 294.9545@0.8331245 0.8331245 (293.9472, 1779.7041) 5 294.9545 294.9545@0.8331245 - 2,3-Dihydroxybenzoic acid 0.832319 C00196 2,3-Dihydroxybenzoic acid [ C7 H6 O4, mfg=99.20, db=99.20, overall=99.20, CAS ID=303-38-8, KEGG ID=C00196, METLIN ID=3276 ] 303-38-8 (307.0465, 1340.12)(153.0194, 55887.67)(154.02228, 4648.4043)(155.02486, 1059.5533)(135.00868, 3986.794)(136.0115, 711.5) 30 154.0265 2,3-Dihydroxybenzoic acid - C37 H33 N8 O2 S 0.83254623 [ C37 H33 N8 O2 S, mfg=92.03, overall=92.03 ] (652.23706, 5756.5747)(653.2397, 2644.0986)(654.2402, 1198.0616) 36 653.2443 C37 H33 N8 O2 S - C26 H42 N6 O4 S 0.8327788 [ C26 H42 N6 O4 S, mfg=96.29, overall=96.29 ] (533.2911, 6564.1255)(534.29443, 2121.0757)(535.2941, 830.8373) 33 534.2984 C26 H42 N6 O4 S - 954.6045@0.8326729 0.8326729 (953.5969, 4497.05)(954.5996, 2865.013)(955.6009, 1535.434) 27 954.6045 954.6045@0.8326729 - C6 H10 N3 O2 S 0.8353242 [ C6 H10 N3 O2 S, mfg=91.15, overall=91.15 ] (187.04208, 31407.268)(188.04547, 2760.1064)(189.04668, 1251.6775) 26 188.0494 C6 H10 N3 O2 S - 264.1392@0.8377153 0.8377153 (263.13156, 3047.814)(264.13477, 817.645) 5 264.1392 264.1392@0.8377153 - C25 H41 Cl N6 O2 S 0.8344926 [ C25 H41 Cl N6 O2 S, mfg=97.38, overall=97.38 ] (523.26227, 3640.6267)(524.2655, 1146.2207)(525.26013, 1504.9459)(526.26196, 486.57) 30 524.2698 C25 H41 Cl N6 O2 S - 278.8921@0.834662 0.834662 (277.88394, 1447.75) 3 278.8921 278.8921@0.834662 - C26 H47 O10 S 0.83610284 [ C26 H47 O10 S, mfg=92.89, overall=92.89 ] (550.2811, 6346.7495)(551.2845, 2110.2178)(552.2858, 886.2672) 34 551.2884 C26 H47 O10 S - C7 H8 O6 S 0.8318672 [ C7 H8 O6 S, mfg=88.68, overall=88.68 ] (218.9969, 11971.215)(219.99991, 1676.9099)(220.99614, 1276.8234) 9 220.0043 C7 H8 O6 S - C7 H13 N4 S4 0.8353064 [ C7 H13 N4 S4, mfg=91.60, overall=91.60 ] (279.995, 6482.716)(280.9968, 1123.2708)(281.99258, 1174.4249) 26 281.0027 C7 H13 N4 S4 - C15 H13 Cl O21 0.84210384 [ C15 H13 Cl O21, mfg=47.62, overall=47.62 ] (562.95654, 2923.6667) 18 563.9637 C15 H13 Cl O21 - C17 H16 N2 O9 S4 0.84228325 [ C17 H16 N2 O9 S4, mfg=47.62, overall=47.62 ] (518.9666, 3489.2678) 18 519.9742 C17 H16 N2 O9 S4 - C24 H32 N O3 0.8428179 [ C24 H32 N O3, mfg=76.52, overall=76.52 ] (381.23132, 3293.7122)(382.23468, 1082.6599) 19 382.2385 C24 H32 N O3 - Cucurbitacin S 0.84243673 C08806 Cucurbitacin S [ C30 H42 O6, mfg=72.76, db=72.78, overall=72.77, Lipid ID=LMST01010116, KEGG ID=C08806, METLIN ID=41679 ] (497.2936, 9418.643)(498.29675, 3029.1428)(499.29745, 1480.3593)(479.28342, 4999.156)(480.28665, 1970.1832) 23 498.301 Cucurbitacin S - LMST01010116 C9 H8 O6 S 0.8428184 [ C9 H8 O6 S, mfg=86.37, overall=86.37 ] (242.9969, 16014.767)(244.00023, 2301.9648)(244.99979, 1536.3058) 21 244.0042 C9 H8 O6 S - 368.2232@0.8457067 0.8457067 (367.2163, 1994.6224)(368.21912, 1077.2849) 8 368.2232 368.2232@0.8457067 - 508.3213@0.84338975 0.84338975 (507.3149, 1555.3334)(508.3176, 1037.37) 6 508.3213 508.3213@0.84338975 - C21 H2 N4 O10 0.8477719 [ C21 H2 N4 O10, mfg=72.50, overall=72.50 ] (468.96973, 6291.478)(469.97235, 988.12) 22 469.9768 C21 H2 N4 O10 - C21 H6 O16 0.84794605 [ C21 H6 O16, mfg=69.84, overall=69.84 ] (512.9597, 3627.4473)(513.9568, 779.26) 20 513.9664 C21 H6 O16 - 244.0756@0.84686023 0.84686023 (243.06831, 7143.0977)(244.07211, 1306.7079) 21 244.0756 244.0756@0.84686023 - C12 H17 N O2 S4 0.84925896 [ C12 H17 N O2 S4, mfg=86.35, overall=86.35 ] (369.98, 637.21)(334.00638, 5798.791)(335.00967, 1410.635)(336.00363, 1058.3871) 18 335.013 C12 H17 N O2 S4 - 482.3066@0.85886675 0.85886675 (481.2996, 4030.1475)(482.30246, 1318.7969)(483.30225, 763.375) 23 482.3066 482.3066@0.85886675 - 290.0459@0.8687279 0.8687279 (289.03806, 4606.4536)(290.04184, 1039.0828) 13 290.0459 290.0459@0.8687279 - 193.9888@0.85 0.85 (192.9815, 1169.87) 1 193.9888 193.9888@0.85 - C14 H8 O18 0.8528581 [ C14 H8 O18, mfg=77.54, overall=77.54 ] (462.9629, 9155.393)(463.96664, 1136.9858) 26 463.9701 C14 H8 O18 - C13 H8 O16 0.8529837 [ C13 H8 O16, mfg=75.93, overall=75.93 ] (418.97305, 16325.402)(419.97662, 1608.1385) 34 419.9803 C13 H8 O16 - C17 H4 N O12 0.85642415 [ C17 H4 N O12, mfg=81.72, overall=81.72 ] (412.96622, 3916.0374)(413.9694, 639.39) 30 413.9729 C17 H4 N O12 - C16 H4 N O10 0.85627544 [ C16 H4 N O10, mfg=74.26, overall=74.26 ] (368.9763, 9302.525)(369.9801, 994.78326) 36 369.9837 C16 H4 N O10 - 229.0048@0.8628914 0.8628914 (227.99722, 3539.3867)(229.00061, 915.305) 10 229.0048 229.0048@0.8628914 - C7 H7 N O6 S 0.85929686 [ C7 H7 N O6 S, mfg=82.75, overall=82.75 ] (231.99205, 15820.703)(232.99683, 2296.7368)(233.9917, 1672.25) 15 232.9992 C7 H7 N O6 S - 194.0577@0.8674656 0.8674656 (193.05057, 5391.166)(194.0529, 1207.33) 5 194.0577 194.0577@0.8674656 - C10 H10 O7 S 0.86814994 [ C10 H10 O7 S, mfg=89.81, overall=89.81 ] (273.00735, 24694.898)(274.0105, 3295.4219)(275.0163, 1104.38) 24 274.0148 C10 H10 O7 S - 5-Sulfosalicylic acid 0.86550575 C16199 5-Sulfosalicylic acid [ C7 H6 O6 S, mfg=66.83, db=66.77, overall=66.80, KEGG ID=C16199, HMP ID=HMDB11725, METLIN ID=62454 ] (216.98103, 12050.21)(217.98398, 2030.2361) 25 217.9882 5-Sulfosalicylic acid HMDB11725 - 276.0298@0.87602395 0.87602395 (275.022, 4037.623)(276.02414, 1092.3566) 6 276.0298 276.0298@0.87602395 - 94.0412@0.87393326 0.87393326 (93.03436, 6010.803) 3 94.0412 94.0412@0.87393326 - 318.1824@0.8777785 0.8777785 (317.17523, 1782.0634)(318.1781, 878.28) 3 318.1824 318.1824@0.8777785 - 306.0405@0.875 0.875 (305.0332, 1307.91) 1 306.0405 306.0405@0.875 - 259.9991@0.8783722 0.8783722 (258.99152, 3559.184)(259.9923, 889.17) 5 259.9991 259.9991@0.8783722 - S-(2,4-Dinitrophenyl)glutathione 0.8928392 C11175 S-(2,4-Dinitrophenyl)glutathione [ C16 H19 N5 O10 S, db=55.04, overall=27.52, CAS ID=26289-39-4, KEGG ID=C11175, METLIN ID=68892 ] 26289-39-4 (508.05774, 8208.16)(509.06064, 2254.1128)(510.05557, 1538.1151) 9 509.0645 S-(2,4-Dinitrophenyl)glutathione - 9-dodecynoic acid 0.87675464 9-dodecynoic acid [ C12 H20 O2, db=59.53, overall=59.53, METLIN ID=35126 ] (195.13869, 3977.8347)(196.1429, 1299.05) 13 196.146 9-dodecynoic acid - 326.9039@0.882 0.882 (325.8966, 1520.99) 1 326.9039 326.9039@0.882 - 406.8604@0.882 0.882 (405.8531, 1388.02) 1 406.8604 406.8604@0.882 - C16 H7 N2 O 0.88255596 [ C16 H7 N2 O, mfg=65.77, overall=32.88 ] (242.04773, 5678.7983)(243.05246, 1638.98) 17 243.0552 C16 H7 N2 O - 384.9529@0.8846847 0.8846847 (383.94525, 1957.2014) 7 384.9529 384.9529@0.8846847 - 1,5-Naphthalene diisocyanate 0.8817621 C19464 1,5-Naphthalene diisocyanate [ C12 H6 N2 O2, mfg=47.50, db=69.84, overall=58.67, CAS ID=3173-72-6, KEGG ID=C19464, METLIN ID=73158 ] 3173-72-6 (491.03143, 21710.025)(492.03455, 6240.5444)(493.03046, 3897.3313)(494.03284, 1386.13)(245.0125, 544276.06)(246.0156, 58176.055)(247.00772, 43457.16)(248.01064, 4649.4824)(249.0086, 1044.06) 32 246.0198 1,5-Naphthalene diisocyanate - C19 H5 N4 O S3 0.8836112 [ C19 H5 N4 O S3, mfg=89.61, overall=89.61 ] (399.95532, 6885.535)(400.95755, 2051.9795)(401.95505, 1079.0369) 23 400.9625 C19 H5 N4 O S3 - C15 H4 N4 O8 0.8830646 [ C15 H4 N4 O8, mfg=75.62, overall=75.62 ] (366.99606, 4408.781)(367.99823, 1077.358) 13 368.0032 C15 H4 N4 O8 - C25 H22 N6 O3 S3 0.8847551 [ C25 H22 N6 O3 S3, mfg=91.75, overall=91.75 ] (549.0846, 4048.6091)(550.0865, 1285.396)(551.08093, 884.71857) 16 550.0914 C25 H22 N6 O3 S3 - 367.0064@0.885 0.885 (365.9991, 1333.2) 1 367.0064 367.0064@0.885 - D-(+)-3-Phenyllactic acid 0.8846165 C05607 D-(+)-3-Phenyllactic acid [ C9 H10 O3, mfg=63.08, db=63.07, overall=63.08, CAS ID=7326-19-4, KEGG ID=C05607, METLIN ID=63106 ] 7326-19-4 (165.0553, 7900.4)(166.05602, 1386.6587)(147.04466, 1102.7799) 17 166.0623 D-(+)-3-Phenyllactic acid - 342.9566@0.88616157 0.88616157 (341.9489, 1784.2612)(342.95862, 852.18506) 8 342.9566 342.9566@0.88616157 - C18 H3 N4 O S3 0.8846239 [ C18 H3 N4 O S3, mfg=94.25, overall=94.25 ] (385.93985, 24265.236)(386.94174, 5861.1396)(387.9391, 3054.0447)(388.94098, 547.868) 28 386.9474 C18 H3 N4 O S3 - 1042.1068@0.885 0.885 (1041.0995, 1547.7) 1 1042.1068 1042.1068@0.885 - C7 H8 N3 O8 S2 0.88425505 [ C7 H8 N3 O8 S2, mfg=97.90, overall=97.90 ] (324.96854, 22261.066)(325.9711, 2567.4626)(326.9663, 2502.6348) 8 325.976 C7 H8 N3 O8 S2 - C18 H25 N4 O11 S2 0.88450176 [ C18 H25 N4 O11 S2, mfg=97.75, overall=97.75 ] (536.08923, 28733.254)(537.09216, 7120.8604)(538.08606, 4261.4155)(539.08746, 980.1047) 20 537.0965 C18 H25 N4 O11 S2 - 2,4,6-octatrienal 0.8851814 2,4,6-octatrienal [ C8 H10 O, mfg=70.80, db=70.81, overall=70.80, Lipid ID=LMFA06000036, METLIN ID=36556 ] (121.06519, 9337.486)(122.06754, 1401.4532) 12 122.0721 2,4,6-octatrienal - LMFA06000036 C3 H O S4 0.8848562 [ C3 H O S4, mfg=64.13, overall=64.13 ] (179.88222, 6722.737)(180.88336, 1250.6101)(181.8793, 819.93) 15 180.8899 C3 H O S4 - C25 H9 N4 O3 S4 0.88523984 [ C25 H9 N4 O3 S4, mfg=95.96, overall=95.96 ] (539.9481, 7368.964)(540.95056, 2481.25)(541.9474, 1583.5769)(542.9496, 658.94) 15 540.9555 C25 H9 N4 O3 S4 - 1063.1886@0.92100203 0.92100203 (1062.1781, 3468.694)(1063.1794, 2101.4172)(1064.1765, 1575.0787)(1065.1637, 1276.38) 7 1063.1886 1063.1886@0.92100203 - C18 H4 N O S3 0.88466537 [ C18 H4 N O S3, mfg=76.09, overall=76.09 ] (344.93713, 5408.7007)(345.93903, 1434.9844)(346.9448, 1339.116) 13 345.944 C18 H4 N O S3 - 341.9488@0.887 0.887 (340.9416, 1481.29) 1 341.9488 341.9488@0.887 - C16 H14 N6 O10 S2 0.88552004 [ C16 H14 N6 O10 S2, mfg=99.05, overall=99.05 ] (513.0135, 61592.45)(514.01666, 13093.979)(515.012, 7738.279)(516.01447, 1701.6389) 25 514.0206 C16 H14 N6 O10 S2 - 1068.1432@0.8863067 0.8863067 (1067.1361, 2218.7166)(1068.1399, 1065.8849)(1069.1351, 887.7034) 6 1068.1432 1068.1432@0.8863067 - C9 H4 N2 O3 S 0.8875502 [ C9 H4 N2 O3 S, mfg=68.27, overall=34.14 ] (218.98581, 14423.357)(219.9877, 1018.52) 21 219.9933 C9 H4 N2 O3 S - 828.1744@0.8865365 0.8865365 (827.1664, 2154.1887)(828.17017, 799.405)(829.1682, 782.07996) 8 828.1744 828.1744@0.8865365 - 805.0972@0.88706094 0.88706094 (804.09064, 3579.069)(805.0933, 1351.1317) 12 805.0972 805.0972@0.88706094 - C15 H2 N O3 0.88803154 [ C15 H2 N O3, mfg=84.39, overall=84.39 ] (242.99658, 8969.012)(243.99934, 1701.1744) 18 244.0041 C15 H2 N O3 - 782.0222@0.88671744 0.88671744 (781.01514, 6694.0405)(782.01807, 2245.5776)(783.0141, 1665.2589) 17 782.0222 782.0222@0.88671744 - C16 H7 N5 O4 0.8951655 [ C16 H7 N5 O4, mfg=73.64, overall=73.64 ] (332.04285, 8067.642)(333.0389, 1656.0972) 31 333.0502 C16 H7 N5 O4 - 330.9968@0.8972591 0.8972591 (329.98984, 3421.1726)(330.98975, 746.47) 11 330.9968 330.9968@0.8972591 - 456.0767@0.89852864 0.89852864 (455.06836, 982.54) 3 456.0767 456.0767@0.89852864 - 2-Benzothiazolesulfonamide 0.913999 C14181 2-Benzothiazolesulfonamide [ C7 H6 N2 O2 S2, mfg=67.22, db=67.34, overall=67.28, CAS ID=433-17-0, KEGG ID=C14181, METLIN ID=69856 ] 433-17-0 (426.9655, 3018.1663)(212.97934, 11351.125)(213.9816, 986.87) 25 213.9866 2-Benzothiazolesulfonamide - 215.8878@0.91516376 0.91516376 (214.8802, 1673.0216) 6 215.8878 215.8878@0.91516376 - C17 H2 Cl O8 S 0.9142213 [ C17 H2 Cl O8 S, mfg=75.87, overall=75.87 ] (399.9122, 5179.323)(400.91406, 1253.9619)(401.8983, 2028.4073) 28 400.9193 C17 H2 Cl O8 S - C5 H2 N2 O5 0.9138443 [ C5 H2 N2 O5, mfg=83.39, overall=83.39 ] (168.98946, 100428.555)(169.99275, 3420.6204) 35 169.9968 C5 H2 N2 O5 - C13 H21 Cl3 N5 O12 0.915236 [ C13 H21 Cl3 N5 O12, mfg=57.24, overall=57.24 ] (543.02295, 4437.0356)(544.0273, 1291.438)(545.0051, 5326.88) 7 544.0308 C13 H21 Cl3 N5 O12 - C4 H2 Cl N O5 S2 0.91423124 [ C4 H2 Cl N O5 S2, mfg=47.62, overall=47.62 ] (241.89903, 4940.3955) 16 242.9064 C4 H2 Cl N O5 S2 - C3 H N O S3 0.91409725 [ C3 H N O S3, mfg=65.53, overall=65.53 ] (161.91351, 16152.217)(162.91382, 2010.0645)(163.91444, 1088.4856) 36 162.9207 C3 H N O S3 - 567.107@0.9141175 0.9141175 (566.0976, 2381.3901)(567.1036, 857.48) 2 567.107 567.107@0.9141175 - 222.8815@0.9135032 0.9135032 (221.87445, 1907.69) 9 222.8815 222.8815@0.9135032 - C4 H2 N4 O3 S3 0.9141591 [ C4 H2 N4 O3 S3, mfg=72.31, overall=72.31 ] (248.92169, 18638.105)(249.92296, 3066.0728)(250.92262, 1098.5662) 37 249.9292 C4 H2 N4 O3 S3 - C7 H6 N O4 S3 0.91526663 [ C7 H6 N O4 S3, mfg=70.09, overall=70.09 ] (262.93753, 7566.623)(263.94055, 1467.8407)(264.94315, 740.8631) 34 263.9449 C7 H6 N O4 S3 - C17 H10 N O5 0.9537252 [ C17 H10 N O5, mfg=75.32, overall=75.32 ] (307.04813, 3944.7773)(308.05142, 1028.9225)(289.037, 2459.855)(290.0413, 665.56) 14 308.0554 C17 H10 N O5 - C15 H2 N O4 0.91767883 [ C15 H2 N O4, mfg=80.36, overall=80.36 ] (258.99188, 11369.244)(259.99646, 1842.8706) 22 259.9991 C15 H2 N O4 - 530.0151@0.91830903 0.91830903 (529.008, 3434.9392)(530.0111, 1485.025)(530.9989, 1596.32) 12 530.0151 530.0151@0.91830903 - 264.0268@0.91999286 0.91999286 (263.0203, 5977.5576)(264.02414, 969.4127)(265.01886, 658.66504) 19 264.0268 264.0268@0.91999286 - 361.0078@0.9220194 0.9220194 (360.00055, 4619.4785)(361.0036, 1143.995) 7 361.0078 361.0078@0.9220194 - C10 H12 O7 S 0.9226809 [ C10 H12 O7 S, mfg=93.58, overall=46.79 ] (275.02322, 36222.58)(276.02643, 6117.7075)(277.02267, 2898.0469)(278.027, 995.06) 26 276.0305 C10 H12 O7 S - C16 H10 O2 S2 0.92337376 [ C16 H10 O2 S2, mfg=86.87, overall=43.43 ] (595.018, 1310.34)(297.00497, 5707.48)(298.0081, 994.4817)(299.0097, 712.99) 9 298.0125 C16 H10 O2 S2 - C27 H N2 S2 0.9252135 [ C27 H N2 S2, mfg=70.85, overall=70.85 ] (415.95035, 3261.3816)(416.95224, 1282.9099)(417.9517, 1181.68) 13 416.9576 C27 H N2 S2 - C9 H10 O7 S 0.92586696 [ C9 H10 O7 S, mfg=86.05, overall=86.05 ] (523.0216, 3311.2632)(524.0255, 1333.42)(261.0075, 56118.78)(262.01068, 6531.263)(263.01294, 5454.5) 31 262.0147 C9 H10 O7 S - C17 H16 N6 O12 S2 0.92470676 [ C17 H16 N6 O12 S2, mfg=89.49, overall=89.49 ] (559.01917, 8463.005)(560.02216, 1984.1586)(561.0231, 1482.3787) 8 560.0256 C17 H16 N6 O12 S2 - 569.0859@0.92595315 0.92595315 (568.0792, 3239.665)(569.08154, 936.94) 2 569.0859 569.0859@0.92595315 - C21 H3 N2 O2 S 0.9254461 [ C21 H3 N2 O2 S, mfg=71.34, overall=71.34 ] (345.98495, 3390.519)(346.9868, 891.04004) 15 346.9923 C21 H3 N2 O2 S - C17 H18 N6 O7 S4 0.9256947 [ C17 H18 N6 O7 S4, mfg=86.34, overall=86.34 ] (545.0038, 9710.72)(546.00757, 2185.8464)(547.0077, 2059.874) 9 546.0106 C17 H18 N6 O7 S4 - 138.0679@0.92592865 0.92592865 (137.06093, 2490.0398)(138.06125, 757.475) 7 138.0679 138.0679@0.92592865 - 368.9736@0.92620325 0.92620325 (367.96652, 3594.1135)(368.97507, 798.3307) 17 368.9736 368.9736@0.92620325 - 610.1884@0.9280903 0.9280903 (609.1806, 1808.685)(610.1834, 915.74) 4 610.1884 610.1884@0.9280903 - 402.9417@0.92872673 0.92872673 (401.9347, 2903.0413)(402.93665, 1110.9363) 18 402.9417 402.9417@0.92872673 - C9 H6 N3 O6 S 0.9270132 [ C9 H6 N3 O6 S, mfg=92.09, overall=92.09 ] (566.9856, 2013.9978)(282.98932, 9183.825)(283.99277, 1167.5225)(284.9888, 857.25336) 28 283.9967 C9 H6 N3 O6 S - C3 H2 O3 0.942934 [ C3 H2 O3, mfg=59.68, overall=59.68 ] (84.99081, 44148.996)(85.99395, 1024.44) 22 85.998 C3 H2 O3 - 777.5044@0.9403694 0.9403694 (776.49774, 3148.8923)(777.5008, 1526.7974)(778.5086, 1068.4818) 32 777.5044 777.5044@0.9403694 - 279.9103@0.93781215 0.93781215 (278.9033, 1949.4811) 9 279.9103 279.9103@0.93781215 - C15 H N3 O3 S3 0.9406195 [ C15 H N3 O3 S3, mfg=61.54, overall=61.54 ] (365.9105, 6800.8022)(366.91278, 1359.938) 28 366.9177 C15 H N3 O3 S3 - 380.9337@0.94129574 0.94129574 (379.92633, 2520.416) 5 380.9337 380.9337@0.94129574 - C3 H4 N2 O4 S 0.94172865 [ C3 H4 N2 O4 S, mfg=46.24, overall=46.24 ] (162.9824, 3909.6685) 13 163.9896 C3 H4 N2 O4 S - 128.9885@0.94061095 0.94061095 (127.98117, 62387.168)(128.98401, 4730.2236)(129.97748, 4576.0054)(130.9803, 808.88) 23 128.9885 128.9885@0.94061095 - 120.0@0.94123185 0.94123185 (118.992584, 8150.4253) 18 120 120.0@0.94123185 - C7 H4 N6 O4 S 0.88847595 [ C7 H4 N6 O4 S, mfg=90.75, overall=90.75 ] (534.9953, 4314.882)(535.9982, 1082.2616)(536.9941, 806.32)(266.99435, 17625.127)(267.9978, 2191.6926)(268.98544, 2915.971)(248.9868, 1365.27) 30 268.0015 C7 H4 N6 O4 S - 543.2981@0.9459197 0.9459197 (542.2904, 2971.5564)(543.2935, 1292.6113) 9 543.2981 543.2981@0.9459197 - 96.9596@0.8969782 0.8969782 (95.95223, 53108.22)(96.96, 7727.763)(97.9488, 4733.4204) 6 96.9596 96.9596@0.8969782 - Monomethyl sulfate 0.95406026 C02704 Monomethyl sulfate [ C H4 O4 S, db=47.59, overall=23.80, CAS ID=75-93-4, KEGG ID=C02704, METLIN ID=65814 ] 75-93-4 (110.97569, 9140.139) 30 111.983 Monomethyl sulfate - doxylamine 0.9955655 doxylamine [ C17 H22 N2 O, mfg=45.27, db=57.19, overall=51.23, CAS ID=469-21-6, METLIN ID=4004 ] 469-21-6 (305.14178, 2692.3713)(306.1454, 731.29) 8 306.1509 doxylamine - 246.0199@0.97295105 0.97295105 (491.0317, 18470.26)(492.0357, 4469.02)(245.01299, 139326.84)(246.0151, 37644.293)(247.0096, 37650.54)(248.0128, 4207.77) 5 246.0199 246.0199@0.97295105 - C24 H30 N2 O6 0.9623044 [ C24 H30 N2 O6, mfg=99.26, overall=99.26 ] (883.41125, 1132.99)(441.20258, 86130.95)(442.20596, 22785.111)(443.20856, 4034.0461)(444.21124, 715.30255) 37 442.21 C24 H30 N2 O6 - Dinoseb 0.9667774 C14302 Dinoseb [ C10 H12 N2 O5, mfg=98.12, db=98.12, overall=98.12, CAS ID=88-85-7, KEGG ID=C14302, METLIN ID=69953 ] 88-85-7 (515.1184, 719.07)(239.0673, 37066.188)(240.07059, 4619.8774)(241.0702, 1320.4535) 36 240.0746 Dinoseb - C19 H32 O3 S 0.97998506 [ C19 H32 O3 S, mfg=99.20, overall=99.20 ] (679.4068, 2861.125)(680.4093, 3229.27)(681.4054, 1956.35)(339.19965, 52782.734)(340.20297, 11329.604)(341.20047, 3562.8938)(342.20203, 1129.7567) 31 340.207 C19 H32 O3 S - 239.9702@0.968 0.968 (238.9629, 3645.36) 1 239.9702 239.9702@0.968 - 94.0418@0.9695958 0.9695958 (93.03456, 8261.024)(94.031, 2305.145) 5 94.0418 94.0418@0.9695958 - C22 H19 N8 O 0.96931076 [ C22 H19 N8 O, mfg=83.17, overall=83.17 ] (410.16125, 5265.243)(411.16464, 1353.0913) 35 411.1687 C22 H19 N8 O - 5-Sulfosalicylic acid - 0.97004646 0.97004646 C16199 5-Sulfosalicylic acid [ C7 H6 O6 S, mfg=82.90, db=82.88, overall=82.89, KEGG ID=C16199, HMP ID=HMDB11725, METLIN ID=62454 ] (216.98123, 28062.303)(217.98442, 3336.3562)(218.97514, 3218.7422) 15 217.9885 5-Sulfosalicylic acid - 0.97004646 HMDB11725 - 255.0201@0.97237945 0.97237945 (254.01308, 1952.89) 4 255.0201 255.0201@0.97237945 - C23 H26 Cl N2 S 0.9884407 [ C23 H26 Cl N2 S, mfg=60.48, overall=30.24 ] (396.14444, 5203.302)(397.15094, 1889.1001)(398.13638, 1627.9075) 25 397.1532 C23 H26 Cl N2 S - C41 H56 O S3 0.9835534 [ C41 H56 O S3, mfg=76.31, overall=76.31 ] (659.34125, 3710.069)(660.3442, 1958.8705)(661.34393, 1574.4141) 27 660.3484 C41 H56 O S3 - C18 H30 O3 S 0.9798666 [ C18 H30 O3 S, mfg=98.72, overall=98.72 ] (651.3749, 3445.6016)(652.37836, 2544.5188)(653.37695, 2214.1433)(654.3779, 1524.53)(361.16214, 594.295)(325.18423, 103546.3)(326.1874, 21427.104)(327.18448, 5449.3296)(328.18536, 1413.9805)(329.1854, 927.58) 37 326.1914 C18 H30 O3 S - Naringin 0.986263 C09789 Naringin [ C27 H32 O14, mfg=51.26, db=51.27, overall=51.26, Lipid ID=LMPK12140235, KEGG ID=C09789, METLIN ID=52723 ] (579.1697, 3666.3625)(580.17267, 1281.4113)(581.1688, 940.83606) 28 580.1764 Naringin - LMPK12140235 Butein 4''-arabinosyl-(1-4)-galactoside 0.9921207 Butein 4''-arabinosyl-(1-4)-galactoside [ C26 H30 O14, mfg=59.30, db=59.31, overall=59.31, Lipid ID=LMPK12120103, METLIN ID=51908 ] (565.15405, 4779.3843)(566.1566, 1515.1388)(567.1538, 913.0913) 25 566.1613 Butein 4''-arabinosyl-(1-4)-galactoside - LMPK12120103 C17 H28 O3 S 0.9934915 [ C17 H28 O3 S, mfg=98.70, overall=98.70 ] (623.34344, 3160.9636)(624.34686, 3494.22)(625.3455, 1654.69)(311.16852, 99188.17)(312.17175, 19325.521)(313.16855, 5092.548)(314.16956, 1468.4307)(315.1713, 946.39) 36 312.1758 C17 H28 O3 S - 372.9318@0.99197525 0.99197525 (371.92416, 4155.9976)(372.92642, 1092.4542) 9 372.9318 372.9318@0.99197525 - C13 H14 N9 0.99217457 [ C13 H14 N9, mfg=85.94, overall=85.94 ] (295.1299, 18356.285)(296.1331, 3171.965) 36 296.1372 C13 H14 N9 - C8 H8 O6 S 0.994699 [ C8 H8 O6 S, mfg=99.47, overall=49.74 ] (463.0006, 2355.5256)(230.99696, 113070.766)(232.0001, 11813.597)(232.99446, 6126.8745)(233.99895, 849.4041) 37 232.0045 C8 H8 O6 S - 485.9893@0.99429214 0.99429214 (484.9822, 11871.183)(485.98557, 2405.0889)(486.98212, 1759.614) 9 485.9893 485.9893@0.99429214 - 1176.7814@0.99556535 0.99556535 (1211.7509, 1937.549)(1212.7538, 1807.7)(1213.7518, 1829.9967)(1175.7742, 14781.554)(1176.7773, 11581.57)(1177.7808, 5071.4404)(1178.7834, 1867.4934)(1179.7877, 714.95996) 29 1176.7814 1176.7814@0.99556535 - 269.0358@0.996 0.996 (268.0285, 1853.22) 1 269.0358 269.0358@0.996 - 96.9595@0.95494 0.95494 (95.95215, 1838.905) 2 96.9595 96.9595@0.95494 - C3 H8 N O S2 0.99754703 [ C3 H8 N O S2, mfg=45.55, overall=45.55 ] (136.99687, 6963.5693) 28 138.0042 C3 H8 N O S2 - 916.6052@0.99941516 0.99941516 (915.5977, 4887.2666)(916.60126, 2963.7068)(917.6044, 1448.015)(918.6095, 534.99) 25 916.6052 916.6052@0.99941516 - C16 H26 O3 S 1.0040077 [ C16 H26 O3 S, mfg=98.99, overall=98.99 ] (297.153, 31836.654)(298.1561, 5972.099)(299.1525, 1849.5485)(300.15405, 789.52) 34 298.1602 C16 H26 O3 S - C9 H20 O S3 1.0176224 [ C9 H20 O S3, mfg=77.06, overall=77.06 ] (239.06065, 11439.244)(240.06145, 2659.7468)(241.05833, 1804.8074) 36 240.0674 C9 H20 O S3 - C17 H25 N O6 1.0072627 [ C17 H25 N O6, mfg=99.52, overall=99.52 ] (338.16077, 34668.05)(339.16412, 7007.945)(340.16666, 1325.7799) 37 339.168 C17 H25 N O6 - 1256.7062@1.0083172 1.0083172 (1255.6991, 4236.717)(1256.7028, 3358.2278)(1257.6997, 5058.093)(1258.7021, 3740.407)(1259.7057, 1937.2067) 15 1256.7062 1256.7062@1.0083172 - 1272.7@1.008411 1.008411 (1271.6936, 3509.7097)(1272.697, 2884.2527)(1273.6947, 4120.144)(1274.6962, 3074.7424)(1275.7002, 1382.1533) 7 1272.7 1272.7@1.008411 - C6 H14 N3 S3 1.0081468 [ C6 H14 N3 S3, mfg=75.92, overall=75.92 ] (223.02849, 14755.265)(224.02917, 3263.6755)(225.02519, 2124.4321)(226.0296, 442.61) 23 224.0358 C6 H14 N3 S3 - Ribonic acid 1.0155679 C01685 Ribonic acid [ C5 H10 O6, mfg=63.34, db=63.35, overall=63.34, CAS ID=17812-24-7, Lipid ID=LMFA01050411, KEGG ID=C01685, HMP ID=HMDB00867, METLIN ID=3290 ] 17812-24-7 (165.04082, 10985.417)(166.04344, 1666.2295)(167.03735, 1305.9146) 31 166.0481 Ribonic acid HMDB00867 - LMFA01050411 314.0856@1.0111252 1.0111252 (313.07837, 6872.7886)(314.0791, 2068.8909)(315.07706, 1501.8763)(316.0776, 387.15) 23 314.0856 314.0856@1.0111252 - meso-Tartaric acid 1.0218455 C00552 meso-Tartaric acid [ C4 H6 O6, mfg=47.62, db=54.08, overall=50.85, CAS ID=147-73-9, KEGG ID=C00552, METLIN ID=63253 ] 147-73-9 (299.02838, 2315.23)(300.03174, 1052.815)(184.98584, 830.42505)(149.00964, 5073.647)(150.01585, 1027.5958)(151.00723, 949.604)(130.9985, 4618.43) 31 150.0169 meso-Tartaric acid - 1211.2144@1.01 1.01 (1210.207, 4703.66)(1211.2064, 4076.59)(1212.2074, 2537.13) 1 1211.2144 1211.2144@1.01 - 1208.2153@1.0111154 1.0111154 (1207.208, 2480.5405)(1208.2092, 2596.6133)(1209.2069, 4842.8438)(1210.2075, 4333.7803)(1211.2063, 4173.447)(1212.2057, 2685.1199)(1213.2014, 2473.38) 19 1208.2153 1208.2153@1.0111154 - 244.7728@1.0108647 1.0108647 (243.76555, 7412.9424)(244.76596, 942.0963)(245.76338, 3767.59) 8 244.7728 244.7728@1.0108647 - 1060.178@1.0118902 1.0118902 (1059.1713, 3564.8076)(1060.1725, 3267.55)(1061.1703, 6405.19)(1062.1704, 5194.3677)(1063.1692, 5021.028) 21 1060.178 1060.178@1.0118902 - 1139.194@1.0111914 1.0111914 (1138.1868, 2818.9421)(1139.1858, 1591.1326)(1140.185, 1728.2) 9 1139.194 1139.194@1.0111914 - 1134.1971@1.0109972 1.0109972 (1133.1906, 2871.0889)(1134.1908, 2888.6328)(1135.1887, 5700.9824)(1136.1884, 4675.7646)(1137.1877, 4038.3506)(1138.1871, 2510.33)(1139.1847, 1372.71) 22 1134.1971 1134.1971@1.0109972 - 298.0544@1.0164382 1.0164382 (297.0471, 3002.1384)(298.0472, 1201.5016)(299.0435, 796.84) 13 298.0544 298.0544@1.0164382 - 1282.2332@1.0124918 1.0124918 (1281.2261, 2106.4036)(1282.2268, 2428.0012)(1283.2253, 4410.4727)(1284.2256, 4151.454)(1285.224, 4019.2935)(1286.2236, 2918.2234)(1287.2235, 2076.94) 17 1282.2332 1282.2332@1.0124918 - 1065.175@1.0119951 1.0119951 (1064.1685, 2921.935)(1065.1672, 1609.6688)(1066.1667, 894.69) 8 1065.175 1065.175@1.0119951 - 1287.2319@1.0133033 1.0133033 (1286.2242, 2400.4365)(1287.2231, 1567.89)(1288.2225, 976.95996) 8 1287.2319 1287.2319@1.0133033 - 996.5303@1.014357 1.014357 (995.52264, 3291.651)(996.52594, 2219.4617)(997.523, 3808.9333)(998.5256, 2624.5251)(999.52814, 1132.7467) 14 996.5303 996.5303@1.014357 - 986.1607@1.0135245 1.0135245 (985.1529, 3788.3672)(986.15393, 3282.7656)(987.15155, 6533.05)(988.15234, 5255.036)(989.15063, 4416.488)(990.15, 1623.754)(991.14905, 887.5925) 27 986.1607 986.1607@1.0135245 - 989.1586@1.0138857 1.0138857 (988.1519, 3850.3484)(989.14984, 2722.6982)(990.1501, 1707.8334)(991.1501, 1223.5651) 6 989.1586 989.1586@1.0138857 - 205.9887@1.0146084 1.0146084 (204.9812, 4762.2144) 6 205.9887 205.9887@1.0146084 - 1356.2506@1.0160954 1.0160954 (1355.2454, 1516.2825)(1356.2462, 1839.6965)(1357.2435, 3280.689)(1358.2438, 3239.9402)(1359.2429, 3204.8875)(1360.2408, 1747.34)(1361.2397, 1180.48) 20 1356.2506 1356.2506@1.0160954 - 1361.25@1.0162443 1.0162443 (1360.242, 2761.8613)(1361.241, 1792.1499)(1362.2405, 1048.4457) 8 1361.25 1361.25@1.0162443 - 917.1378@1.0177375 1.0177375 (916.13055, 2388.6328)(917.1289, 1350.9967) 7 917.1378 917.1378@1.0177375 - 179.8515@1.0221622 1.0221622 (178.84433, 27777.389)(179.84457, 3205.987)(180.84135, 28549.799)(181.84247, 3015.6636) 14 179.8515 179.8515@1.0221622 - 912.1427@1.0166682 1.0166682 (911.13477, 3772.5938)(912.13556, 2980.8276)(913.13306, 6235.8477)(914.1333, 4722.9473)(915.1311, 3756.2085)(916.13153, 1908.6571)(917.1296, 1337.275) 32 912.1427 912.1427@1.0166682 - 744.4497@1.0225152 1.0225152 (779.4253, 1003.03503)(743.44165, 1467.824)(744.45264, 863.815)(745.4394, 1597.225) 5 744.4497 744.4497@1.0225152 - 838.1233@1.0203314 1.0203314 (837.1162, 3177.0706)(838.1168, 2318.8064)(839.11456, 5000.2275)(840.1147, 2906.5957)(841.1131, 2183.1077)(842.11115, 986.3833) 33 838.1233 838.1233@1.0203314 - 841.1227@1.0206012 1.0206012 (840.1151, 3772.4336)(841.1126, 2798.2551)(842.1116, 1606.1399)(843.1081, 876.66) 14 841.1227 841.1227@1.0206012 - 392.6735@1.022355 1.022355 (391.66592, 11259.161)(392.6657, 894.8657)(393.66406, 3878.8086) 7 392.6735 392.6735@1.022355 - 282.8734@1.0526822 1.0526822 (281.8661, 3767.161)(282.8664, 923.30194) 16 282.8734 282.8734@1.0526822 - 222.8698@1.0263191 1.0263191 (221.86264, 2278.323)(222.85645, 888.23505)(223.86046, 2550.827) 10 222.8698 222.8698@1.0263191 - 266.8596@1.0224172 1.0224172 (265.8526, 6959.5146)(266.8539, 1144.0111)(267.8505, 7107.9053)(268.8524, 1023.25134)(269.8509, 274.98) 20 266.8596 266.8596@1.0224172 - 1430.2706@1.0255983 1.0255983 (1429.263, 1172.9288)(1430.2638, 1459.3018)(1431.2622, 2649.8538)(1432.2618, 2722.2227)(1433.2611, 2650.223)(1434.2611, 2465.1365)(1435.2607, 1394.82) 19 1430.2706 1430.2706@1.0255983 - 166.0268@1.0257314 1.0257314 (165.01953, 5089.85)(166.01636, 1439.205) 3 166.0268 166.0268@1.0257314 - 698.4431@1.0257747 1.0257747 (697.43555, 1625.564)(698.4384, 906.49744)(699.44366, 1592.9075) 5 698.4431 698.4431@1.0257747 - 374.1091@1.0229216 1.0229216 (373.10168, 2639.9084)(374.1089, 753.08)(375.0999, 2547.601)(376.10385, 578.605) 17 374.1091 374.1091@1.0229216 - 764.1042@1.0253253 1.0253253 (763.0975, 2887.7026)(764.0984, 1901.8956)(765.0958, 4071.6978)(766.09607, 2795.933)(767.0941, 2119.0615) 30 764.1042 764.1042@1.0253253 - 542.2415@1.026 1.026 (541.2342, 2036.45)(542.2447, 1080.84)(543.2349, 1392.45) 1 542.2415 542.2415@1.026 - 730.4321@1.0388849 1.0388849 (729.4242, 1489.3875)(730.4312, 899.88)(731.4342, 2326.25)(732.4351, 1189.14)(733.4424, 916.67) 4 730.4321 730.4321@1.0388849 - Tricetin 7,3''-diglucuronide 1.0315224 Tricetin 7,3''-diglucuronide [ C27 H26 O19, db=67.31, overall=33.65, Lipid ID=LMPK12110842, METLIN ID=49271 ] (689.0789, 2149.9153)(690.0794, 1360.3973)(691.0768, 3682.9182)(692.07733, 2326.4321)(693.07294, 2187.054) 19 690.0866 Tricetin 7,3''-diglucuronide - LMPK12110842 C42 H28 S5 1.0777695 [ C42 H28 S5, mfg=77.83, overall=77.83 ] (691.0732, 2536.519)(692.0749, 1335.2222)(693.0723, 1140.9713) 20 692.0841 C42 H28 S5 - 210.8523@1.0284251 1.0284251 (209.8449, 1456.62) 5 210.8523 210.8523@1.0284251 - 665.6376@1.0354303 1.0354303 (664.6304, 986.565) 2 665.6376 665.6376@1.0354303 - 1000.9274@1.0322999 1.0322999 (999.92017, 7285.6753)(1000.9236, 1625.5112)(1001.9182, 7561.082)(1002.9213, 1547.7329)(1003.9226, 497.71) 36 1000.9274 1000.9274@1.0322999 - 302.8955@1.009876 1.009876 (301.88834, 24290.05) 10 302.8955 302.8955@1.009876 - C26 H44 Cl2 N7 O10 S 1.0367928 [ C26 H44 Cl2 N7 O10 S, mfg=77.80, overall=77.80 ] (715.21655, 103892.21)(716.2196, 37632.086)(717.21497, 108933.86)(718.21814, 37921.34)(719.22046, 8345.749)(720.22363, 1535.6584) 37 716.2237 C26 H44 Cl2 N7 O10 S - 275.8294@1.0351171 1.0351171 (274.8222, 3197.6687) 24 275.8294 275.8294@1.0351171 - 762.5916@1.0368193 1.0368193 (761.5834, 1004.925) 2 762.5916 762.5916@1.0368193 - 913.0145@1.0371665 1.0371665 (912.0069, 1063.9034)(913.00543, 980.9733)(914.005, 736.17) 3 913.0145 913.0145@1.0371665 - 79.9263@1.0316683 1.0316683 (158.84492, 9115.661)(78.91894, 1279385.6) 28 79.9263 79.9263@1.0316683 - 374.7796@1.0347205 1.0347205 (373.77264, 3527.1663) 22 374.7796 374.7796@1.0347205 - 859.5433@1.0368098 1.0368098 (858.5352, 1476.4248)(859.536, 737.68)(860.534, 3487.38)(861.5332, 1247.71)(862.5311, 4684.47)(863.5291, 1543.55)(864.5292, 5404.34)(865.5261, 1559.78)(866.5277, 3197.7)(867.5093, 254.22) 6 859.5433 859.5433@1.0368098 - 768.5854@1.0363648 1.0363648 (767.5769, 2023.7377) 8 768.5854 768.5854@1.0363648 - 1061.4404@1.038 1.038 (1060.4331, 1643.98)(1061.431, 798.66) 1 1061.4404 1061.4404@1.038 - 178.8768@1.0346495 1.0346495 (177.86946, 8814.507) 29 178.8768 178.8768@1.0346495 - 376.7777@1.0357513 1.0357513 (375.77045, 2586.3015) 19 376.7777 376.7777@1.0357513 - 279.8258@1.0369304 1.0369304 (278.8182, 1274.3575) 4 279.8258 279.8258@1.0369304 - 815.0632@1.038831 1.038831 (814.05554, 1304.418)(815.0537, 1067.88)(816.05145, 1046.1934) 5 815.0632 815.0632@1.038831 - 770.5818@1.0335646 1.0335646 (769.5737, 1115.6) 2 770.5818 770.5818@1.0335646 - 667.6347@1.0368018 1.0368018 (666.6276, 1811.6266)(667.62646, 885.65283)(668.6261, 1937.0387) 14 667.6347 667.6347@1.0368018 - 764.5873@1.0360496 1.0360496 (763.5803, 2072.8193)(764.5793, 1039.0934)(765.57904, 2619.0935)(766.5775, 918.5692)(767.57587, 2021.15) 22 764.5873 764.5873@1.0360496 - 960.4913@1.0349602 1.0349602 (959.484, 2404.6248)(960.4822, 1112.3436)(961.4815, 3061.099)(962.47833, 859.12006)(963.48, 2688.8975)(964.4704, 606.9566) 23 960.4913 960.4913@1.0349602 - 180.8746@1.034597 1.034597 (179.86707, 4811.0786) 24 180.8746 180.8746@1.034597 - 1057.439@1.039 1.039 (1056.4316, 855.54)(1057.4354, 930.89)(1058.4333, 1489.6)(1059.4333, 978.11) 1 1057.439 1057.439@1.039 - 372.7822@1.035546 1.035546 (371.77444, 2676.1104) 23 372.7822 372.7822@1.035546 - Angiotensin III 1.0369911 C15848 Angiotensin III [ C46 H66 N12 O9, db=46.47, overall=46.47, CAS ID=12687-51-3, KEGG ID=C15848, HMP ID=HMDB01036, METLIN ID=58017 ] 12687-51-3 (965.4781, 1372.41) 9 966.4842 Angiotensin III HMDB01036 - C5 H Cl3 O S3 1.0364858 [ C5 H Cl3 O S3, mfg=35.04, overall=35.04 ] (276.8202, 3553.9722) 17 277.8275 C5 H Cl3 O S3 - 861.5408@1.0361032 1.0361032 (860.5332, 2992.8857)(861.53296, 1088.9994)(862.53107, 4722.157)(863.52985, 1381.4688)(864.5291, 4602.949)(865.5248, 978.31) 21 861.5408 861.5408@1.0361032 - 1010.9659@1.039 1.039 (1009.9586, 996.27)(1010.9576, 912.38) 1 1010.9659 1010.9659@1.039 - 471.7313@1.0398939 1.0398939 (470.7244, 1549.865) 2 471.7313 471.7313@1.0398939 - 1108.9156@1.0382626 1.0382626 (1107.9087, 1562.4299)(1108.9072, 1176.895)(1109.9067, 932.485) 2 1108.9156 1108.9156@1.0382626 - 670.3034@1.0267764 1.0267764 (669.2953, 1962.7172)(670.29974, 980.75995)(651.2731, 1680.45) 15 670.3034 670.3034@1.0267764 - 1158.3888@1.0409329 1.0409329 (1157.3818, 1075.78)(1158.3811, 977.065)(1159.3802, 1022.64) 2 1158.3888 1158.3888@1.0409329 - 869.5342@1.0389982 1.0389982 (868.52515, 1391.4976) 4 869.5342 869.5342@1.0389982 - 1508.2869@1.0448953 1.0448953 (1507.2788, 1800.6167)(1508.2789, 1416.8201)(1509.2797, 1012.46) 3 1508.2869 1508.2869@1.0448953 - 4-Hydroxy-6-methylpyran-2-one 1.0439814 C02752 4-Hydroxy-6-methylpyran-2-one [ C6 H6 O3, mfg=85.77, db=85.77, overall=85.77, CAS ID=675-10-5, KEGG ID=C02752, METLIN ID=44653 ] 675-10-5 (125.02438, 21425.256)(126.02766, 1920.9305) 24 126.0316 4-Hydroxy-6-methylpyran-2-one - C8 H5 O3 S 1.0507988 [ C8 H5 O3 S, mfg=69.56, overall=69.56 ] (179.9891, 29825.285)(180.99492, 1432.6511) 30 180.9965 C8 H5 O3 S - C13 H21 N4 O2 1.054483 [ C13 H21 N4 O2, mfg=71.65, overall=71.65 ] (264.1606, 6654.3906)(265.153, 1365.33) 24 265.1679 C13 H21 N4 O2 - Furmecyclox 1.055813 C18912 Furmecyclox [ C14 H21 N O3, mfg=82.62, db=82.63, overall=82.62, CAS ID=60568-05-0, KEGG ID=C18912, METLIN ID=72673 ] 60568-05-0 (250.14569, 16186.451)(251.14932, 2967.1855)(252.1512, 1590.98) 37 251.1528 Furmecyclox - 244.7728@1.0555942 1.0555942 (243.76556, 8631.619)(244.7659, 1064.4573)(245.7634, 4559.774)(246.76387, 601.54004) 23 244.7728 244.7728@1.0555942 - C8 H2 N4 O3 S 1.0620897 [ C8 H2 N4 O3 S, mfg=63.81, overall=31.90 ] (232.97655, 4953.8667)(233.97925, 980.23755) 15 233.9835 C8 H2 N4 O3 S - C16 H30 O S 1.0630094 [ C16 H30 O S, mfg=89.51, overall=89.51 ] (269.19522, 8809.274)(270.19907, 1781.0905)(271.19492, 990.61993) 21 270.202 C16 H30 O S - 429.2154@1.0616693 1.0616693 (428.208, 3897.8467)(429.2114, 1245.975) 6 429.2154 429.2154@1.0616693 - 223.0845@1.0625767 1.0625767 (222.078, 1640.26) 5 223.0845 223.0845@1.0625767 - 92.0295@1.0392537 1.0392537 (91.02215, 3131.8484)(92.0255, 1067.475) 15 92.0295 92.0295@1.0392537 - 574.9345@1.0634333 1.0634333 (573.92773, 4810.2715)(574.9301, 1319.3972)(575.9352, 8496.903)(576.9382, 2006.612)(577.94257, 7798.5693)(578.9458, 1783.8953)(579.9479, 4994.557)(580.953, 1180.34)(581.95105, 1301.7219) 18 574.9345 574.9345@1.0634333 - Anhalamine 1.064203 C12231 Anhalamine [ C11 H15 N O3, mfg=96.14, db=96.14, overall=96.14, KEGG ID=C12231, METLIN ID=69378 ] (208.09819, 115408.64)(209.10262, 15853.74)(210.10432, 2372.319)(211.1024, 516.36) 35 209.1054 Anhalamine - 423.1788@1.0631137 1.0631137 (422.17023, 5878.468)(423.1736, 1959.0779)(424.1704, 6580.957)(425.1733, 2315.9)(426.17133, 870.29803) 20 423.1788 423.1788@1.0631137 - 582.9545@1.0626898 1.0626898 (581.9492, 2126.65)(582.94836, 1406.125) 2 582.9545 582.9545@1.0626898 - 289.0315@1.065 1.065 (288.0242, 1997.05) 1 289.0315 289.0315@1.065 - C6 H14 N3 S3 - 1.0587728 1.0587728 [ C6 H14 N3 S3, mfg=74.09, overall=74.09 ] (447.06448, 4203.2188)(448.06458, 1886.2074)(449.06216, 1629.296)(223.02847, 15966.062)(224.02928, 3430.1787)(225.0213, 3002.6223) 31 224.0356 C6 H14 N3 S3 - 1.0587728 - 314.0858@1.0614556 1.0614556 (313.07867, 4438.1)(314.07922, 1530.9832)(315.0774, 1069.348) 15 314.0858 314.0858@1.0614556 - 223.1218@1.064643 1.064643 (481.2097, 560.82)(222.11365, 1552.2383) 6 223.1218 223.1218@1.064643 - 447.1073@1.0672626 1.0672626 (446.1035, 3917.555)(447.1001, 1614.53)(448.11026, 1912.3467) 12 447.1073 447.1073@1.0672626 - 5?-Chola-7,9(11)-dien-24-oic Acid 1.0651765 5?-Chola-7,9(11)-dien-24-oic Acid [ C24 H36 O2, mfg=81.40, db=81.28, overall=81.34, METLIN ID=42907 ] (355.26373, 12140.853)(356.26706, 3508.3215) 21 356.271 5?-Chola-7,9(11)-dien-24-oic Acid - 5alpha-Androstan-17beta-ol propionate 1.0651481 C15373 5alpha-Androstan-17beta-ol propionate [ C22 H36 O2, mfg=83.15, db=83.11, overall=83.13, KEGG ID=C15373, METLIN ID=70845 ] (331.2635, 11280.521)(332.26727, 2776.2542) 29 332.2708 5alpha-Androstan-17beta-ol propionate - 2E-Eicosenoic acid 1.0661881 2E-Eicosenoic acid [ C20 H38 O2, mfg=73.25, db=73.25, overall=73.25, CAS ID=26764-41-0, HMP ID=HMDB02231, METLIN ID=6563 ] 26764-41-0 (309.27957, 8761.647)(310.28302, 2096.511)(311.2883, 1524.91) 36 310.287 2E-Eicosenoic acid HMDB02231 - C16 H20 Cl2 N O 1.0722232 [ C16 H20 Cl2 N O, mfg=80.74, overall=40.37 ] (311.08865, 8746.133)(312.0917, 1744.9385)(313.07846, 4875.9053)(314.07935, 1317.1951)(315.07678, 770.005) 26 312.0959 C16 H20 Cl2 N O - 374.1086@1.068482 1.068482 (373.10144, 5629.6665)(374.11612, 2058.4617)(375.10013, 5677.334)(376.10486, 1145.762) 27 374.1086 374.1086@1.068482 - 179.8517@1.0621138 1.0621138 (178.84431, 40273.87)(179.84456, 4577.682)(180.84166, 41143.53)(181.84242, 4495.4473) 27 179.8517 179.8517@1.0621138 - 11(Z),14(Z)-Eicosadienoic Acid 1.0672239 C16525 11(Z),14(Z)-Eicosadienoic Acid [ C20 H36 O2, mfg=81.54, db=81.45, overall=81.49, CAS ID=2091-39-6, KEGG ID=C16525, METLIN ID=62964 ] 2091-39-6 (307.2637, 6923.081)(308.26752, 1777.3966) 31 308.2709 11(Z),14(Z)-Eicosadienoic Acid - 17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one 1.0677586 C15413 17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one [ C22 H34 O2, mfg=80.38, db=80.42, overall=80.40, KEGG ID=C15413, METLIN ID=70882 ] (659.5042, 925.36)(365.2262, 1099.09)(329.24738, 53055.438)(330.25153, 11841.607) 33 330.2544 17beta-Hydroxy-4,4,17-trimethylandrost-5-en-3-one - Topotecan 1.0662354 C11158 Topotecan [ C23 H23 N3 O5, db=31.01, overall=31.01, CAS ID=123948-87-8, KEGG ID=C11158, METLIN ID=68881 ] 123948-87-8 (420.15753, 3097.515)(421.16333, 1570.3826)(422.16852, 4364.025)(423.1748, 952.2)(424.1704, 3822.65) 14 421.1641 Topotecan - 17-Methyl-5alpha-androstane-11beta,17beta-diol 1.068426 C15399 17-Methyl-5alpha-androstane-11beta,17beta-diol [ C20 H34 O2, mfg=80.69, db=80.71, overall=80.70, KEGG ID=C15399, METLIN ID=70868 ] (305.24734, 18134.045)(306.25095, 3803.3008) 36 306.255 17-Methyl-5alpha-androstane-11beta,17beta-diol - L-Homotyrosine 1.0673876 C18622 L-Homotyrosine [ C10 H13 N O3, mfg=78.41, db=78.41, overall=78.41, KEGG ID=C18622, METLIN ID=72416 ] (194.08235, 11759.095)(195.0869, 1674.9723)(196.0716, 686.45) 28 195.0897 L-Homotyrosine - Stearic acid 1.0680251 C01530 Stearic acid [ C18 H36 O2, mfg=97.26, db=97.27, overall=97.26, CAS ID=57-11-4, Lipid ID=LMFA01010018, KEGG ID=C01530, HMP ID=HMDB00827, METLIN ID=189 ] 57-11-4 (283.26346, 47194.633)(284.26688, 9563.746)(285.26874, 1467.3813) 37 284.2713 Stearic acid HMDB00827 - LMFA01010018 C14 H2 N O3 1.0690342 [ C14 H2 N O3, mfg=67.17, overall=67.17 ] (230.99675, 8661.134)(231.99878, 2267.3665) 18 232.004 C14 H2 N O3 - 376.1076@1.0594141 1.0594141 (375.10016, 4827.011)(376.1066, 1277.1361) 17 376.1076 376.1076@1.0594141 - C18 H25 Cl2 N6 1.0680064 [ C18 H25 Cl2 N6, mfg=79.03, overall=79.03 ] (430.1178, 778.57)(394.14334, 10096.495)(395.15616, 3390.3071)(396.13992, 8962.58)(397.1435, 2371.4814)(398.13702, 1418.0654) 26 395.1503 C18 H25 Cl2 N6 - 6alpha-Methylprogesterone 1.0695748 C14586 6alpha-Methylprogesterone [ C22 H32 O2, mfg=85.00, db=84.99, overall=85.00, CAS ID=903-71-9, KEGG ID=C14586, METLIN ID=70181 ] 903-71-9 (655.47266, 4229.6353)(656.4746, 2141.0535)(657.4824, 1499.29)(658.4772, 514.31)(363.20996, 3395.4883)(364.21408, 1331.9312)(365.2033, 3305.895)(327.23294, 518962.66)(328.2362, 121912.98) 33 328.2403 6alpha-Methylprogesterone - C24 H24 N4 O 1.0689017 [ C24 H24 N4 O, mfg=83.44, overall=83.44 ] (419.16745, 1277.87)(383.18854, 10413.6)(384.19144, 3415.2463)(385.1926, 1346.2699) 35 384.1961 C24 H24 N4 O - 2-Ethylhexyl-4-hydroxybenzoate 1.0684062 C14716 2-Ethylhexyl-4-hydroxybenzoate [ C15 H22 O3, mfg=47.61, db=47.61, overall=47.61, CAS ID=5153-25-3, KEGG ID=C14716, METLIN ID=70284 ] 5153-25-3 (535.2817, 1162.9199)(499.30603, 986.38495)(249.14967, 12853.8955) 32 250.157 2-Ethylhexyl-4-hydroxybenzoate - Arachidonic Acid (peroxide free) 1.0694298 C00219 Arachidonic Acid (peroxide free) [ C20 H32 O2, mfg=85.54, db=85.51, overall=85.53, CAS ID=506-32-1, Lipid ID=LMFA01030001, KEGG ID=C00219, HMP ID=HMDB01043, METLIN ID=193 ] 506-32-1 (303.233, 194975.98)(304.23624, 43708.96) 37 304.2404 Arachidonic Acid (peroxide free) HMDB01043 - LMFA01030001 Petroselinic acid 1.0698535 C08363 Petroselinic acid [ C18 H34 O2, mfg=86.24, db=86.23, overall=86.23, CAS ID=593-39-5, Lipid ID=LMFA01030066, KEGG ID=C08363, HMP ID=HMDB02080, METLIN ID=3553 ] 593-39-5 (563.5028, 2207.541)(564.5063, 1354.965)(565.5167, 1622.316)(281.2487, 192760.19)(282.25186, 38102.426) 36 282.2557 Petroselinic acid HMDB02080 - LMFA01030066 1583.306@1.0707158 1.0707158 (1582.2991, 1915.2324)(1583.2976, 1256.0825)(1584.2979, 870.37665) 4 1583.306 1583.306@1.0707158 - C28 H22 N O2 1.0715423 [ C28 H22 N O2, mfg=66.61, overall=33.31 ] (403.15854, 2637.436)(404.16153, 1141.9833) 8 404.1677 C28 H22 N O2 - C18 H31 Cl2 O4 S2 1.0698133 [ C18 H31 Cl2 O4 S2, mfg=65.54, overall=65.54 ] (444.09265, 4727.0425)(445.09613, 1742.5844)(446.10202, 3974.6516) 18 445.0997 C18 H31 Cl2 O4 S2 - C34 H20 N9 O 1.0722692 [ C34 H20 N9 O, mfg=76.09, overall=76.09 ] (569.1715, 2878.2349)(570.1746, 1098.2964) 21 570.1779 C34 H20 N9 O - C26 H24 N O2 1.0705452 [ C26 H24 N O2, mfg=79.82, overall=79.82 ] (417.15088, 1528.71)(418.1489, 1182.0)(381.1737, 18448.197)(382.17615, 5857.182) 35 382.1809 C26 H24 N O2 - Mibolerone 1.0733768 C14255 Mibolerone [ C20 H30 O2, mfg=85.70, db=85.68, overall=85.69, CAS ID=3704-09-4, KEGG ID=C14255, METLIN ID=69915 ] 9/4/3704 (639.4232, 1306.26)(603.4382, 971.1871)(337.19556, 1518.9567)(301.21735, 51314.27)(302.22064, 11268.579) 34 302.2246 Mibolerone - 419.0886@1.07249 1.07249 (418.08087, 3722.7827)(419.08124, 1631.225)(420.07944, 3773.3186)(421.07892, 1112.655) 16 419.0886 419.0886@1.07249 - 443.0899@1.0700989 1.0700989 (442.0828, 3843.337)(443.09363, 1666.4792)(444.09314, 6639.102)(445.09613, 2222.4067)(446.10046, 5731.357)(447.1038, 2831.75)(448.1088, 2918.22) 18 443.0899 443.0899@1.0700989 - 532.9931@1.0687308 1.0687308 (531.98645, 5826.0728)(532.9881, 1745.5549)(533.9937, 4015.3376)(534.99194, 1208.79)(535.9974, 2281.78) 4 532.9931 532.9931@1.0687308 - 1580.3066@1.0714948 1.0714948 (1579.3, 1252.5684)(1580.2988, 1292.3376)(1581.2986, 1244.5693)(1582.298, 796.445)(1583.2969, 449.32) 13 1580.3066 1580.3066@1.0714948 - 375.1261@1.073 1.073 (374.1188, 2902.16) 1 375.1261 375.1261@1.073 - Chaulmoogric acid 1.0733137 C08282 Chaulmoogric acid [ C18 H32 O2, mfg=86.20, db=86.19, overall=86.19, CAS ID=29106-32-9, KEGG ID=C08282, METLIN ID=66882 ] 29106-32-9 (559.47144, 3061.771)(560.47516, 2584.05)(561.4873, 2901.24)(562.4929, 1482.4)(563.5035, 2880.12)(279.23315, 207409.95)(280.23633, 40325.734) 35 280.2405 Chaulmoogric acid - C25 H12 N2 S 1.0729809 [ C25 H12 N2 S, mfg=57.96, overall=57.96 ] (371.06573, 5419.1025)(372.06653, 2352.5132) 18 372.0732 C25 H12 N2 S - 374.0529@1.0749484 1.0749484 (373.04578, 3833.479)(374.04614, 1513.218)(375.04474, 1264.88) 30 374.0529 374.0529@1.0749484 - 530.9862@1.0702474 1.0702474 (529.9785, 3682.0525)(530.9852, 1248.8087)(531.986, 5410.8716)(532.9883, 1746.0548)(533.99164, 3623.9875)(534.99414, 1109.1525)(535.99725, 1925.0549) 18 530.9862 530.9862@1.0702474 - 551.2249@1.075 1.075 (550.2176, 1162.2) 1 551.2249 551.2249@1.075 - Palmitic acid 1.0750768 C00249 Palmitic acid [ C16 H32 O2, mfg=98.97, db=98.97, overall=98.97, CAS ID=57-10-3, Lipid ID=LMFA01010001, KEGG ID=C00249, HMP ID=HMDB00220, METLIN ID=187 ] 57-10-3 (511.47156, 920.235)(255.2329, 55248.754)(256.23645, 9813.304)(257.23645, 1684.8706) 37 256.2402 Palmitic acid HMDB00220 - LMFA01010001 442.3076@1.0768427 1.0768427 (441.30032, 4245.2803)(442.30435, 1527.8569)(443.3097, 1475.25) 16 442.3076 442.3076@1.0768427 - ?-Linolenic Acid 1.0758681 C06427 ?-Linolenic Acid [ C18 H30 O2, mfg=86.22, db=86.21, overall=86.22, CAS ID=463-40-1, Lipid ID=LMFA01030152, KEGG ID=C06427, METLIN ID=192 ] 463-40-1 (555.44037, 2222.662)(556.4444, 1615.8866)(277.21725, 24329.664)(278.22052, 4889.427) 30 278.2244 ?-Linolenic Acid - LMFA01030152 698.2972@1.0728707 1.0728707 (697.29156, 1302.46)(698.2938, 658.2) 2 698.2972 698.2972@1.0728707 - C24 H22 N O2 1.0760002 [ C24 H22 N O2, mfg=93.44, overall=93.44 ] (711.3174, 685.93)(355.1581, 30691.346)(356.16092, 8943.672)(357.16278, 2606.2288)(358.16757, 551.32837) 30 356.1653 C24 H22 N O2 - 370.3433@1.0752602 1.0752602 (369.33646, 3834.619)(370.3398, 1294.342) 15 370.3433 370.3433@1.0752602 - Scarlet Red 1.0748825 C19520 Scarlet Red [ C24 H20 N4 O, mfg=70.44, db=70.31, overall=70.38, CAS ID=85-83-6, KEGG ID=C19520, METLIN ID=73202 ] 85-83-6 (415.13785, 1287.255)(379.15854, 16350.799)(380.1611, 5143.6846) 32 380.1657 Scarlet Red - 416.2539@1.0751393 1.0751393 (415.2474, 2054.24)(416.25317, 935.134) 7 416.2539 416.2539@1.0751393 - 558.4638@1.0774047 1.0774047 (557.45654, 6364.645)(558.4601, 2622.898)(559.47107, 3227.1428)(560.47534, 1727.6782)(561.4874, 4320.34) 29 558.4638 558.4638@1.0774047 - C4 H3 Cl2 O6 S2 1.0718682 [ C4 H3 Cl2 O6 S2, mfg=68.49, overall=68.49 ] (279.86816, 6284.8677)(280.8698, 1149.3856)(281.8661, 6481.0317)(282.8675, 1016.79706) 36 280.8757 C4 H3 Cl2 O6 S2 - 446.1859@1.1331193 1.1331193 (445.18158, 1109.9099) 2 446.1859 446.1859@1.1331193 - trans-9-palmitoleic acid 1.0773731 C08362 trans-9-palmitoleic acid [ C16 H30 O2, mfg=86.69, db=86.68, overall=86.69, Lipid ID=LMFA01030057, KEGG ID=C08362, METLIN ID=34744 ] (253.21724, 22492.621)(254.22063, 4082.2805) 37 254.2246 trans-9-palmitoleic acid - LMFA01030057 C4 H5 Cl2 O S4 1.0750629 [ C4 H5 Cl2 O S4, mfg=72.40, overall=72.40 ] (265.85254, 12118.965)(266.85355, 1878.8119)(267.85046, 12003.968)(268.85162, 1615.9089)(269.85147, 499.11603) 36 266.8597 C4 H5 Cl2 O S4 - 222.8698@1.0783597 1.0783597 (221.86235, 3352.9094)(222.85634, 1248.0892)(223.86044, 3605.6194)(224.8617, 388.53) 19 222.8698 222.8698@1.0783597 - Bumetanide M1 1.0919282 Bumetanide M1 [ C17 H20 N2 O6 S, mfg=47.34, db=54.17, overall=50.75, CAS ID=64433-50-7, METLIN ID=1395 ] 64433-50-7 (415.07394, 1808.9562)(416.0751, 873.7399)(417.07877, 823.43335) 15 416.0805 Bumetanide M1 - 604.0982@1.0773162 1.0773162 (603.091, 1712.084) 5 604.0982 604.0982@1.0773162 - 250.1189@1.1476879 1.1476879 (249.11226, 1737.1199)(250.1144, 886.0) 10 250.1189 250.1189@1.1476879 - 638.389@1.0790099 1.0790099 (637.38104, 3603.8562)(638.38525, 1638.4622)(639.3852, 3486.5012)(640.3881, 1503.9879)(641.3995, 1429.0747) 19 638.389 638.389@1.0790099 - 708.0513@1.079558 1.079558 (707.04376, 2898.7964)(708.0483, 1354.32) 14 708.0513 708.0513@1.079558 - 296.8886@1.0746087 1.0746087 (295.88242, 1305.0767)(296.88977, 764.235) 3 296.8886 296.8886@1.0746087 - 548.2658@1.0778961 1.0778961 (547.2616, 3147.6802)(548.266, 1305.5349)(549.2636, 2932.085) 2 548.2658 548.2658@1.0778961 - 504.4144@1.08 1.08 (503.4071, 939.83) 1 504.4144 504.4144@1.08 - C44 H66 S 1.0817726 [ C44 H66 S, mfg=73.68, overall=36.84 ] (625.4805, 3032.4907)(626.4839, 1393.948)(627.486, 1083.0834) 22 626.4884 C44 H66 S - 392.1556@1.079599 1.079599 (391.14874, 16707.518)(392.15244, 3994.4758)(393.1505, 17829.525)(394.15298, 5612.5366)(395.16275, 7224.3696)(396.1639, 4005.59) 13 392.1556 392.1556@1.079599 - 416.1533@1.0804741 1.0804741 (415.14526, 6313.804)(416.14853, 1750.2672)(417.1491, 5404.0796)(418.1523, 1585.6808)(419.1665, 1735.5543) 20 416.1533 416.1533@1.0804741 - 666.244@1.0806768 1.0806768 (665.23804, 2836.6475)(666.2381, 1906.3181)(667.2351, 3896.4102)(668.23553, 1309.405) 8 666.244 666.244@1.0806768 - 586.2834@1.0761187 1.0761187 (585.2733, 2485.026)(586.2718, 1283.3729)(587.2745, 3858.2288)(588.2736, 1843.7372)(589.27167, 3128.9485) 10 586.2834 586.2834@1.0761187 - 706.0526@1.0795661 1.0795661 (705.04474, 2664.551)(706.0492, 1104.2075)(707.0432, 3254.2297)(708.0466, 966.1625) 19 706.0526 706.0526@1.0795661 - 360.1931@1.0779045 1.0779045 (719.3812, 614.18)(395.16022, 4603.69)(359.1858, 5343.527)(360.1893, 2178.23)(361.19574, 1937.78) 10 360.1931 360.1931@1.0779045 - 530.2875@1.081008 1.081008 (565.2643, 1183.42)(529.2826, 4425.0684)(530.285, 1753.9006)(531.2804, 1965.4722)(532.27686, 1132.2)(533.27637, 2036.245) 16 530.2875 530.2875@1.081008 - 562.2505@1.082603 1.082603 (561.23987, 1785.48)(562.24524, 918.28)(563.2547, 2793.84)(564.2577, 1198.0) 2 562.2505 562.2505@1.082603 - 550.4573@1.0832915 1.0832915 (549.44867, 2547.97)(550.452, 1132.972) 6 550.4573 550.4573@1.0832915 - 646.333@1.0088555 1.0088555 (645.3251, 2973.9604)(646.32935, 1448.5596)(647.32733, 1275.8633)(627.3042, 1442.1) 20 646.333 646.333@1.0088555 - Aminopterin 1.081098 D02527 Aminopterin [ C19 H20 N8 O5, mfg=36.15, db=62.70, overall=49.42, CAS ID=54-62-6, KEGG ID=D02527, HMP ID=HMDB01833, METLIN ID=6341 ] 54-62-6 (475.12262, 1447.7299)(439.14694, 7349.6187)(440.15186, 2718.3062)(441.14844, 7936.5244)(442.15857, 3224.747)(443.16525, 2598.8535)(444.1641, 1129.92)(445.1783, 368.79) 24 440.1556 Aminopterin HMDB01833 - 370.1888@1.084855 1.084855 (369.18118, 3739.9336)(370.184, 1126.7474)(371.19116, 2168.8633)(372.20264, 808.35004) 12 370.1888 370.1888@1.084855 - 228.2089@1.0860182 1.0860182 (227.20157, 2700.4424)(228.20493, 729.555)(229.1967, 626.1) 13 228.2089 228.2089@1.0860182 - 550.4176@1.0847664 1.0847664 (549.40906, 2081.7231)(550.4109, 951.58734)(551.40454, 1387.0178) 13 550.4176 550.4176@1.0847664 - C24 H48 N3 O3 1.0822588 [ C24 H48 N3 O3, mfg=69.04, overall=69.04 ] (425.36264, 4123.403)(426.36594, 1371.387)(427.35986, 725.07666) 33 426.3701 C24 H48 N3 O3 - C10 H14 O6 S 1.0906907 [ C10 H14 O6 S, mfg=89.33, overall=89.33 ] (261.0438, 22423.393)(262.04736, 2972.46)(263.04904, 1767.65) 36 262.0511 C10 H14 O6 S - 556.2979@1.0845741 1.0845741 (555.28937, 2206.8035)(556.2928, 913.545)(557.3057, 1365.71) 3 556.2979 556.2979@1.0845741 - 604.2964@1.0828612 1.0828612 (603.2919, 2286.129)(604.2923, 979.7679)(605.30084, 2281.8823)(606.2987, 930.6357)(607.30725, 1924.3724)(608.308, 1106.17) 18 604.2964 604.2964@1.0828612 - 692.4124@1.0874052 1.0874052 (691.4111, 1775.1925)(692.4086, 986.7318)(693.4128, 1948.3414)(694.4224, 884.1675)(695.4323, 1672.7) 12 692.4124 692.4124@1.0874052 - 414.1401@1.0825484 1.0825484 (413.13397, 3352.3755)(414.13733, 1125.482)(415.1438, 6581.495)(416.1489, 1692.8766)(417.14932, 6651.1797)(418.1525, 1709.9633)(419.16702, 1763.43) 10 414.1401 414.1401@1.0825484 - 422.3379@1.0862628 1.0862628 (457.3005, 1738.54)(458.3009, 721.61)(421.32947, 4284.6333)(422.33322, 1312.2537)(423.3109, 1000.35) 15 422.3379 422.3379@1.0862628 - C37 H63 Cl3 N2 O 1.0837877 [ C37 H63 Cl3 N2 O, mfg=79.09, overall=79.09 ] (655.3881, 3011.4116)(656.3923, 1316.6545)(657.39233, 2941.7114)(658.39716, 1066.4755)(659.40234, 1515.7986)(637.3797, 1073.58) 13 656.3954 C37 H63 Cl3 N2 O - (±)9,10-DiHOME 1.085375 C14828 (±)9,10-DiHOME [ C18 H34 O4, mfg=94.60, db=94.61, overall=94.60, CAS ID=263399-34-4, Lipid ID=LMFA01050350, KEGG ID=C14828, METLIN ID=35697 ] 263399-34-4 (663.4543, 730.44)(349.21146, 5809.98)(313.23798, 58110.496)(314.2415, 11461.912)(315.24298, 3429.748)(316.24078, 1222.3434) 28 314.2453 (±)9,10-DiHOME - LMFA01050350 602.3405@1.0874579 1.0874579 (601.3293, 2097.7)(602.33374, 1018.91504)(603.3467, 1751.04) 2 602.3405 602.3405@1.0874579 - all-trans-heptaprenyl diphosphate 1.0842626 C04216 all-trans-heptaprenyl diphosphate [ C35 H60 O7 P2, db=27.65, overall=27.65, Lipid ID=LMPR03030006, KEGG ID=C04216, METLIN ID=53854 ] (653.3757, 2785.9402)(654.38074, 1324.29)(655.3892, 5333.761)(656.39233, 2099.45)(657.3938, 4776.7764)(658.3954, 1909.2549)(659.3968, 2306.42)(660.4097, 607.88) 9 654.3817 all-trans-heptaprenyl diphosphate - LMPR03030006 C25 H51 Cl N O3 1.0850496 [ C25 H51 Cl N O3, mfg=75.80, overall=37.90 ] (483.32382, 1835.6733)(484.32654, 1090.21)(447.34695, 6036.276)(448.35043, 1881.2936)(449.3554, 2147.3733) 28 448.3545 C25 H51 Cl N O3 - 412.1552@1.0844918 1.0844918 (411.14746, 4896.007)(412.1501, 1820.8021)(413.1342, 4420.3403)(414.14307, 956.33673)(415.14096, 5168.7563)(416.1448, 1467.05)(417.1481, 5439.92) 10 412.1552 412.1552@1.0844918 - C33 H61 Cl3 N5 O 1.0837651 [ C33 H61 Cl3 N5 O, mfg=73.04, overall=73.04 ] (683.3557, 1344.18)(684.354, 729.15)(685.3666, 1176.4)(647.38336, 2435.1562)(648.38715, 1088.579)(649.3883, 2125.0935)(650.392, 763.2113)(651.3856, 1366.46) 21 648.391 C33 H61 Cl3 N5 O - 312.2301@1.0851614 1.0851614 (623.45197, 6160.147)(624.4544, 3184.17)(625.4671, 17968.95)(347.19876, 17496.455)(348.20093, 4085.0852)(349.2038, 11366.398)(350.20496, 2960.3875)(311.2226, 178217.8)(312.226, 37234.26)(293.21228, 1149349.5)(294.21567, 226875.66) 27 312.2301 312.2301@1.0851614 - 360.2295@1.099032 1.099032 (719.4487, 1095.895)(395.1974, 3413.1)(359.2215, 10741.754)(360.22488, 3250.97)(361.2188, 1663.19)(341.2107, 56565.688)(342.21448, 13493.747) 22 360.2295 360.2295@1.099032 - 466.2648@1.0887735 1.0887735 (465.25565, 1580.3344)(466.2603, 841.16003)(467.25714, 1411.585) 9 466.2648 466.2648@1.0887735 - C29 H26 Cl2 N2 1.0901159 [ C29 H26 Cl2 N2, mfg=52.99, overall=52.99 ] (471.13693, 4144.0044)(472.1368, 1588.4441)(473.14047, 4372.0835)(474.14313, 1464.45)(475.15292, 2151.4756) 16 472.1445 C29 H26 Cl2 N2 - 450.1563@1.0894113 1.0894113 (449.14487, 4811.147)(450.14508, 1579.3022)(451.1548, 3205.2075)(452.1528, 1261.5349) 12 450.1563 450.1563@1.0894113 - C21 H11 Cl 1.0892302 [ C21 H11 Cl, mfg=65.62, overall=32.81 ] (333.02203, 2469.4)(297.04758, 3871.7014)(298.0477, 1347.4209)(299.0431, 1414.01) 18 298.0548 C21 H11 Cl - 622.3549@1.0881046 1.0881046 (621.35126, 1994.0132)(622.35626, 849.08606)(623.3573, 684.0) 6 622.3549 622.3549@1.0881046 - 544.289@1.0859103 1.0859103 (579.2579, 5346.13)(580.2614, 1693.79)(581.2612, 4613.44)(582.2673, 1523.79)(543.28015, 1898.0701)(544.2791, 1019.16327)(545.27966, 3771.875)(546.2822, 1280.8301)(547.2844, 3189.3252)(548.2862, 1256.23)(549.2934, 1866.86) 4 544.289 544.289@1.0859103 - 528.2777@1.081664 1.081664 (563.2525, 1626.01)(527.26917, 2390.66)(528.2772, 1307.9259)(529.2764, 3831.8733)(530.2788, 1538.2561)(531.271, 1965.596) 12 528.2777 528.2777@1.081664 - Cymarin 1.0941874 C08859 Cymarin [ C30 H44 O9, db=67.15, overall=33.57, CAS ID=508-77-0, KEGG ID=C08859, METLIN ID=43835 ] 508-77-0 (547.28937, 1927.7134)(548.2926, 846.652)(549.297, 1467.715) 6 548.2989 Cymarin - C39 H52 N9 O2 1.0920587 [ C39 H52 N9 O2, mfg=69.94, overall=34.97 ] (677.4198, 4563.8257)(678.4251, 2013.2698)(679.43933, 4106.8945)(680.4441, 636.86)(659.407, 2209.76)(660.4085, 1024.26) 20 678.4306 C39 H52 N9 O2 - 436.3545@1.0875814 1.0875814 (435.34647, 2967.4932)(436.34894, 1129.0691)(437.35944, 1991.01) 13 436.3545 436.3545@1.0875814 - 470.1301@1.1282837 1.1282837 (469.12332, 1746.2427)(470.12604, 890.652)(471.1339, 2785.25)(472.13556, 1288.525)(473.14093, 3075.4102) 12 470.1301 470.1301@1.1282837 - 192.1153@1.0881462 1.0881462 (191.10774, 1868.78) 4 192.1153 192.1153@1.0881462 - 250.2295@1.0861933 1.0861933 (249.22224, 4277.459)(250.22572, 1349.1483) 13 250.2295 250.2295@1.0861933 - 478.1758@1.088 1.088 (477.1686, 1425.19) 1 478.1758 478.1758@1.088 - 12,13S-epoxy-9Z,11-octadecadienoic acid 1.0892818 C04594 12,13S-epoxy-9Z,11-octadecadienoic acid [ C18 H30 O3, mfg=85.54, db=85.51, overall=85.53, KEGG ID=C04594, METLIN ID=35870 ] (587.4294, 985.52997)(329.1861, 1133.1)(293.21207, 274025.47)(294.21527, 56579.273) 28 294.2195 12,13S-epoxy-9Z,11-octadecadienoic acid - 690.4027@1.0933096 1.0933096 (689.39264, 1199.4933)(671.38635, 3345.308)(672.39075, 1525.342)(673.3994, 6421.9424)(674.40436, 2457.1074)(675.4058, 6025.9897)(676.4102, 2357.29)(677.4165, 2444.2) 6 690.4027 690.4027@1.0933096 - 334.2139@1.1015682 1.1015682 (667.4191, 1208.37)(668.422, 822.97)(369.18118, 3656.8098)(370.1854, 1183.16)(333.20734, 6023.2163)(334.2107, 1338.236)(315.1961, 14374.862)(316.19897, 3354.95) 13 334.2139 334.2139@1.1015682 - 646.4415@1.0860701 1.0860701 (645.43427, 11323.35)(646.4367, 4810.56)(647.4483, 5262.338)(648.45197, 1888.4618)(649.45703, 1844.0701) 17 646.4415 646.4415@1.0860701 - 324.2658@1.0983425 1.0983425 (323.25827, 5523.953)(324.2613, 1989.303) 22 324.2658 324.2658@1.0983425 - 170.0481@1.0859574 1.0859574 (169.04153, 4019.2314)(170.045, 1098.903) 12 170.0481 170.0481@1.0859574 - C32 H63 Cl N5 O 1.0910345 [ C32 H63 Cl N5 O, mfg=72.36, overall=72.36 ] (603.4342, 880.58)(567.46173, 2921.8772)(568.4651, 1190.6569)(569.4751, 1076.2894)(549.4498, 3200.7551)(550.4536, 2163.04) 27 568.4687 C32 H63 Cl N5 O - 354.3128@1.0863494 1.0863494 (389.2785, 667.52)(353.30554, 3164.8506)(354.30875, 1049.9835)(355.3163, 1242.69) 20 354.3128 354.3128@1.0863494 - 504.0718@1.0911696 1.0911696 (503.066, 2392.055)(504.07584, 908.18994)(505.06287, 5827.85)(506.0677, 1838.475)(507.06085, 3708.52) 6 504.0718 504.0718@1.0911696 - 506.0702@1.0893477 1.0893477 (505.06314, 4476.943)(506.06857, 1286.0814)(507.06137, 2908.27)(508.0636, 1141.555)(487.05505, 1200.0701) 10 506.0702 506.0702@1.0893477 - 5-Oxo-ETE 1.0955794 C14732 5-Oxo-ETE [ C20 H30 O3, mfg=85.00, db=84.96, overall=84.98, CAS ID=106154-18-1, Lipid ID=LMFA03060011, KEGG ID=C14732, METLIN ID=3844 ] 106154-18-1 (635.425, 626.08)(317.21194, 35837.12)(318.2154, 8019.929)(299.1989, 1826.9451) 34 318.2193 5-Oxo-ETE - LMFA03060011 5-Cholestene-3?,7?,12?,24-tetrol 1.103758 5-Cholestene-3?,7?,12?,24-tetrol [ C27 H46 O4, mfg=71.10, db=70.79, overall=70.94, METLIN ID=43085 ] (433.33136, 2687.6687)(434.33456, 1001.52637)(415.3206, 2134.65)(416.3231, 879.73) 23 434.339 5-Cholestene-3?,7?,12?,24-tetrol - C17 H36 N2 O3 S2 1.0893099 [ C17 H36 N2 O3 S2, mfg=85.39, overall=42.70 ] (379.20886, 15592.656)(380.2122, 3802.2854)(381.22125, 1823.77) 27 380.2166 C17 H36 N2 O3 S2 - C36 H65 Cl N2 O 1.089029 [ C36 H65 Cl N2 O, mfg=68.49, overall=34.25 ] (575.46643, 4129.6187)(576.47, 1805.0375)(577.48065, 1857.107)(578.484, 790.66)(579.49286, 822.865) 25 576.4735 C36 H65 Cl N2 O - Sinulobatin A 1.0921416 Sinulobatin A [ C22 H30 O3, db=53.24, overall=53.24, METLIN ID=53701 ] (377.1917, 1924.86)(378.1911, 713.46)(341.2105, 24798.906)(342.21442, 6470.9155)(343.2152, 36088.82)(344.2188, 7523.67) 21 342.2189 Sinulobatin A - 139.0269@1.0888505 1.0888505 (138.01953, 10243.355)(139.0206, 1093.0614) 9 139.0269 139.0269@1.0888505 - C16 H31 Cl N5 O S 1.0902209 [ C16 H31 Cl N5 O S, mfg=83.65, overall=83.65 ] (751.3772, 1653.315)(375.18405, 6439.1235)(376.18784, 1718.37)(377.1884, 2846.2168)(378.1891, 539.29) 31 376.1917 C16 H31 Cl N5 O S - 424.145@1.0914768 1.0914768 (459.11438, 1096.9567)(423.1382, 12805.346)(424.14395, 2985.3865)(425.13824, 12624.0625)(426.14264, 2714.6409)(427.15042, 1368.3) 19 424.145 424.145@1.0914768 - Totarol-19-Carboxylic Acid 1.1123343 Totarol-19-Carboxylic Acid [ C20 H28 O3, mfg=79.57, db=79.48, overall=79.52, CAS ID=, METLIN ID=44467 ] (351.1753, 1100.92)(315.19553, 7651.716)(316.19904, 1917.1774) 28 316.2033 Totarol-19-Carboxylic Acid - 206.1306@1.1246301 1.1246301 (205.1232, 7823.5283)(206.12646, 1580.3209) 13 206.1306 206.1306@1.1246301 - 348.2655@1.089392 1.089392 (347.25784, 4836.3247)(348.26132, 1867.7944) 16 348.2655 348.2655@1.089392 - DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) 1.0917486 DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) [ C36 H62 O5, db=24.24, overall=24.24, HMP ID=HMDB07077, METLIN ID=58712 ] (573.45123, 2897.3682)(574.4543, 1365.3075)(575.4663, 4633.0635)(576.46954, 1979.5641)(577.4806, 1972.7961)(578.484, 501.80002)(579.4949, 363.71997) 15 574.4588 DG(15:0/18:4(6Z,9Z,12Z,15Z)/0:0) HMDB07077 - 198.1254@1.1137047 1.1137047 (395.2424, 2381.1716)(396.2457, 1306.68)(197.11826, 12419.979)(198.12163, 2180.4697)(179.10767, 2493.5967)(180.111, 904.37) 23 198.1254 198.1254@1.1137047 - 592.4686@1.094508 1.094508 (591.4613, 5252.8926)(592.4647, 2112.7097)(593.47736, 12150.261)(594.48083, 4424.738)(595.49146, 3709.8325)(596.4944, 1569.82)(597.4976, 318.54)(573.45105, 3589.3118)(574.45496, 2336.1968)(575.4666, 11813.047)(576.4705, 4719.147)(577.4802, 4457.0103) 30 592.4686 592.4686@1.094508 - 506.1339@1.108031 1.108031 (505.12933, 2064.966)(506.12595, 1108.4166)(507.1399, 1098.9) 5 506.1339 506.1339@1.108031 - 737.6526@1.0974292 1.0974292 (736.64545, 1775.3462)(737.6476, 1204.3187) 11 737.6526 737.6526@1.0974292 - 796.5473@1.095046 1.095046 (795.5394, 1610.335)(796.5443, 706.01) 2 796.5473 796.5473@1.095046 - C36 H67 Cl N2 O2 1.0960643 [ C36 H67 Cl N2 O2, mfg=84.18, overall=84.18 ] (593.47766, 7286.8096)(594.481, 2993.7)(595.4916, 2413.3396)(596.4956, 793.95) 28 594.4847 C36 H67 Cl N2 O2 - 621.3597@1.096 1.096 (620.3524, 1022.96) 1 621.3597 621.3597@1.096 - C24 H47 Cl N5 1.0963672 [ C24 H47 Cl N5, mfg=69.79, overall=69.79 ] (439.3414, 3883.0566)(440.34442, 1276.6934)(441.34723, 1328.51) 29 440.3493 C24 H47 Cl N5 - 644.4281@1.091168 1.091168 (643.41736, 2316.8955)(644.4191, 1344.2815)(645.43396, 29557.414) 9 644.4281 644.4281@1.091168 - 4-oxo-9Z,11E,13E-octadecatrienoic acid 1.0974531 C08319 4-oxo-9Z,11E,13E-octadecatrienoic acid [ C18 H28 O3, mfg=84.16, db=84.10, overall=84.13, KEGG ID=C08319, METLIN ID=35858 ] (291.1964, 25679.693)(292.19952, 5687.9795) 34 292.2036 4-oxo-9Z,11E,13E-octadecatrienoic acid - Ginkgolic Acid 1.0937707 C10794 Ginkgolic Acid [ C22 H34 O3, mfg=77.41, db=77.34, overall=77.37, CAS ID=22910-60-7, KEGG ID=C10794, METLIN ID=43889 ] 22910-60-7 (381.22186, 4163.77)(382.22668, 1260.985)(345.24197, 9829.559)(346.24557, 2496.295) 26 346.2499 Ginkgolic Acid - 484.3381@1.1023175 1.1023175 (483.33087, 2065.1375)(484.33347, 942.5267)(485.3405, 1946.49)(486.348, 273.23)(465.3193, 1138.31) 4 484.3381 484.3381@1.1023175 - 26,27-diethyl-1?,25-dihydroxy-23-oxavitamin D3 / 26,27-diethyl-1?,25-dihydroxy-23-oxacholecalciferol 1.0977546 26,27-diethyl-1?,25-dihydroxy-23-oxavitamin D3 / 26,27-diethyl-1?,25-dihydroxy-23-oxacholecalciferol [ C30 H50 O4, mfg=71.41, db=71.41, overall=71.41, Lipid ID=LMST03020471, METLIN ID=42400 ] (509.3388, 744.9)(473.36218, 4390.849)(474.3655, 1640.9088)(475.3721, 965.8714)(455.347, 1543.59) 31 474.3695 26,27-diethyl-1?,25-dihydroxy-23-oxavitamin D3 / 26,27-diethyl-1?,25-dihydroxy-23-oxacholecalciferol - LMST03020471 C25 H40 N5 O2 S 1.0980903 [ C25 H40 N5 O2 S, mfg=85.20, overall=85.20 ] (509.25708, 985.29)(473.28214, 7530.642)(474.28564, 2484.5242)(475.29355, 1031.094) 35 474.2894 C25 H40 N5 O2 S - 454.3641@1.1026434 1.1026434 (453.3569, 1807.5222)(454.36063, 864.51337) 9 454.3641 454.3641@1.1026434 - C17 H5 N2 O 1.0950054 [ C17 H5 N2 O, mfg=66.57, overall=66.57 ] (252.03394, 2622.9944)(253.03575, 773.04) 9 253.0414 C17 H5 N2 O - (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid 1.1036218 (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid [ C16 H28 O3, mfg=47.61, db=86.53, overall=67.07, METLIN ID=36067 ] (285.20682, 11821.658)(286.2103, 2598.5928)(287.21088, 2151.2427)(267.19653, 36624.258)(268.20007, 6439.4478) 21 286.2144 (1S,2S)-3-oxo-2-pentyl-cyclopentanehexanoic acid - C13 H22 O2 S3 1.1005454 [ C13 H22 O2 S3, mfg=86.26, overall=86.26 ] (305.07, 6774.2817)(306.0736, 1373.4187)(307.07275, 1011.59753) 23 306.077 C13 H22 O2 S3 - Di-n-decyl phthalate 1.0997345 C14505 Di-n-decyl phthalate [ C28 H46 O4, mfg=76.26, db=76.00, overall=76.13, CAS ID=84-77-5, KEGG ID=C14505, METLIN ID=70111 ] 84-77-5 (481.30817, 1032.0651)(445.3313, 7206.4404)(446.3349, 2445.3105) 34 446.3388 Di-n-decyl phthalate - (±)14-HDoHE 1.1001076 (±)14-HDoHE [ C22 H32 O3, mfg=80.45, db=80.42, overall=80.43, CAS ID=87042-40-8, Lipid ID=LMFA04000030, METLIN ID=36445 ] 87042-40-8 (379.20264, 2838.38)(380.2081, 1096.15)(343.22668, 37244.414)(344.23016, 9033.73) 25 344.2348 (±)14-HDoHE - LMFA04000030 2,22,25-trideoxyecdysone 1.100697 C16493 2,22,25-trideoxyecdysone [ C27 H44 O3, db=68.30, overall=34.15, Lipid ID=LMST01010179, KEGG ID=C16493, METLIN ID=57624 ] (415.32068, 4097.274)(416.32376, 1666.4951)(417.32642, 2505.9348)(418.337, 390.88) 22 416.3277 2,22,25-trideoxyecdysone - LMST01010179 540.4372@1.0976464 1.0976464 (539.4301, 3536.964)(540.4337, 1394.8986)(541.4407, 798.00665)(521.4177, 1948.13) 20 540.4372 540.4372@1.0976464 - C34 H66 N10 1.0992076 [ C34 H66 N10, mfg=71.77, overall=71.77 ] (613.5402, 2452.063)(614.54297, 1133.5521) 25 614.5482 C34 H66 N10 - 3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one 1.1040123 3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one [ C28 H48 O4, mfg=45.04, db=70.82, overall=57.93, Lipid ID=LMST04040009, METLIN ID=57938 ] (465.35687, 3766.8042)(466.3598, 1235.7712)(447.34692, 8414.455)(448.3497, 3268.635)(449.3492, 1428.47) 29 466.3644 3alpha,12alpha,25-trihydroxy-5beta-cholestan-7-one - LMST04040009 590.4531@1.0999388 1.0999388 (589.4455, 2442.3054)(590.44867, 1277.4586)(591.4621, 4704.3)(592.4665, 1979.25)(593.4778, 6610.33) 11 590.4531 590.4531@1.0999388 - 8-HETE 1.09902 C14776 8-HETE [ C20 H32 O3, mfg=74.65, db=74.65, overall=74.65, Lipid ID=LMFA03060086, KEGG ID=C14776, METLIN ID=45977 ] (639.4587, 907.5833)(319.22766, 143752.84)(320.23108, 31333.014)(321.2392, 17941.807)(322.2431, 3181.22) 35 320.2348 8-HETE - LMFA03060086 214.1207@1.1178676 1.1178676 (427.2302, 1482.42)(213.11333, 18413.375)(214.11679, 3060.7888)(195.1019, 865.43) 29 214.1207 214.1207@1.1178676 - 535.1563@1.1039566 1.1039566 (534.14813, 1783.446)(535.1521, 934.4525)(536.14734, 952.105) 5 535.1563 535.1563@1.1039566 - 826.5108@1.1014532 1.1014532 (825.5031, 1373.695)(826.5057, 1047.8728)(827.502, 1506.1073)(828.5063, 667.24) 12 826.5108 826.5108@1.1014532 - C23 H45 Cl N7 O 1.1043314 [ C23 H45 Cl N7 O, mfg=72.42, overall=72.42 ] (469.32758, 3733.6597)(470.3309, 1360.349)(471.33612, 1581.066) 21 470.3363 C23 H45 Cl N7 O - Demethyltexasin 1.1064692 C14314 Demethyltexasin [ C15 H10 O5, mfg=72.12, db=72.03, overall=72.07, Lipid ID=LMPK12050102, KEGG ID=C14314, METLIN ID=47619 ] (269.0455, 9622.305)(270.0488, 2465.5344) 17 270.0529 Demethyltexasin - LMPK12050102 282.2556@1.1039377 1.1039377 (281.2484, 8453.295)(282.252, 2079.63) 2 282.2556 282.2556@1.1039377 - 782.5566@1.1064498 1.1064498 (781.54443, 1674.1952)(782.54974, 954.58374)(783.55554, 783.776) 12 782.5566 782.5566@1.1064498 - 328.2343@1.103 1.103 (327.227, 13189.37)(328.2325, 2712.51) 1 328.2343 328.2343@1.103 - 2(R)-HPOT 1.1040595 C16341 2(R)-HPOT [ C18 H30 O4, mfg=85.47, db=85.44, overall=85.46, KEGG ID=C16341, METLIN ID=71176 ] (619.41986, 1972.6715)(620.4214, 1236.1533)(621.4358, 3628.57)(622.4382, 1207.82)(345.18234, 4094.7175)(346.181, 1264.9615)(347.1887, 3938.01)(309.20694, 80502.875)(310.21036, 16247.714)(291.1962, 2605.64)(292.1995, 886.43) 33 310.2142 2(R)-HPOT - C20 H40 Cl2 N4 S 1.1029581 [ C20 H40 Cl2 N4 S, mfg=76.96, overall=76.96 ] (437.22653, 17060.443)(438.22958, 4285.5864)(439.2249, 16820.506)(440.22772, 4624.3657)(441.23172, 1147.6525) 37 438.234 C20 H40 Cl2 N4 S - C37 H67 N O S2 1.1025962 [ C37 H67 N O S2, mfg=79.88, overall=79.88 ] (604.4606, 5944.6626)(605.45856, 2926.6616)(606.4587, 1317.1387) 31 605.4682 C37 H67 N O S2 - 362.2054@1.1056153 1.1056153 (723.40784, 842.07996)(724.4129, 594.07)(725.4163, 1010.88)(361.1976, 2059.7478)(362.19592, 854.12) 5 362.2054 362.2054@1.1056153 - 238.1569@1.1355418 1.1355418 (475.3051, 1146.8301)(237.14929, 5943.592)(238.15247, 1407.658)(219.1384, 1131.99) 23 238.1569 238.1569@1.1355418 - HR1917 1.1037077 C15343 HR1917 [ C26 H23 N7 O4, mfg=45.90, db=62.68, overall=54.29, CAS ID=5318-78-5, KEGG ID=C15343, METLIN ID=70816 ] 5318-78-5 (532.1496, 1888.7977)(533.158, 895.84375)(534.14777, 1816.4885) 12 533.1571 HR1917 - 490.0759@1.1061926 1.1061926 (489.06793, 1358.38) 2 490.0759 490.0759@1.1061926 - 628.432@1.1045704 1.1045704 (627.4201, 2314.0588)(628.4212, 1087.0999)(629.43567, 3141.8801)(630.44214, 1116.7167)(631.45123, 1504.2534) 12 628.432 628.432@1.1045704 - 564.4368@1.106508 1.106508 (563.4291, 1732.5345)(564.4337, 853.7038)(545.4192, 1414.78)(546.4231, 913.85) 9 564.4368 564.4368@1.106508 - 792.5889@1.1049731 1.1049731 (791.5821, 3214.5015)(792.58527, 1508.5452)(793.5879, 939.16504) 31 792.5889 792.5889@1.1049731 - C29 H56 S2 1.1054441 [ C29 H56 S2, mfg=81.48, overall=81.48 ] (467.3731, 6174.5835)(468.3763, 2046.2126)(469.37848, 1248.9135) 37 468.3805 C29 H56 S2 - C30 H54 N3 O4 1.1050701 [ C30 H54 N3 O4, mfg=72.93, overall=72.93 ] (519.40424, 3616.4902)(520.40765, 1426.578)(521.4159, 1524.1527)(501.3939, 4775.29)(502.3979, 1913.65) 32 520.4116 C30 H54 N3 O4 - 392.2199@1.1076571 1.1076571 (391.21207, 7346.1523)(392.2154, 2110.836) 5 392.2199 392.2199@1.1076571 - 284.1976@1.1057659 1.1057659 (283.1908, 1681.8374)(265.17963, 6643.27)(266.18317, 1057.97) 4 284.1976 284.1976@1.1057659 - 27-nor-5b-cholestane-3a,7a,12a,24,25-pentol 1.1077397 27-nor-5b-cholestane-3a,7a,12a,24,25-pentol [ C26 H46 O5, mfg=74.91, db=74.68, overall=74.79, CAS ID=78648-95-0, HMP ID=HMDB02126, METLIN ID=6498 ] 78648-95-0 (437.326, 3680.8562)(438.32895, 1166.4628)(419.3157, 1840.82) 33 438.3336 27-nor-5b-cholestane-3a,7a,12a,24,25-pentol HMDB02126 - 290.188@1.1086665 1.1086665 (579.3668, 868.4367)(289.18057, 5455.235)(290.18362, 1317.9221) 16 290.188 290.188@1.1086665 - 464.3491@1.1093695 1.1093695 (499.31842, 1284.465)(500.3244, 698.08)(501.3121, 1024.15)(463.34207, 3269.0852)(464.34473, 1191.3251) 25 464.3491 464.3491@1.1093695 - 414.3134@1.1068562 1.1068562 (449.288, 1292.26)(413.30615, 8261.095)(414.3096, 2490.0027)(415.31525, 1495.885) 24 414.3134 414.3134@1.1068562 - C32 H37 N S2 1.1073557 [ C32 H37 N S2, mfg=92.80, overall=92.80 ] (498.2284, 16893.697)(499.23145, 6683.87)(500.23132, 2123.007)(501.2311, 650.43) 36 499.2356 C32 H37 N S2 - C21 H43 Cl O4 1.1082265 [ C21 H43 Cl O4, mfg=98.90, overall=98.90 ] (787.557, 696.07996)(393.27744, 63266.086)(394.28085, 14583.148)(395.27536, 21927.709)(396.27817, 5297.6855)(397.27173, 1647.6921) 37 394.2847 C21 H43 Cl O4 - Methyl jasmonate 1.1242819 C11512 Methyl jasmonate [ C13 H20 O3, mfg=76.06, db=76.01, overall=76.03, CAS ID=39924-52-2, Lipid ID=LMFA02020010, KEGG ID=C11512, METLIN ID=3361 ] 39924-52-2 (447.2765, 2170.0933)(448.2789, 835.0943)(449.286, 828.635)(223.13383, 9387.138)(224.13704, 2022.305)(205.12318, 2281.5632) 34 224.1412 Methyl jasmonate - LMFA02020010 (3R)-3-isopropenyl-6-oxoheptanoic acid 1.1186116 C11405 (3R)-3-isopropenyl-6-oxoheptanoic acid [ C10 H16 O3, mfg=79.20, db=78.88, overall=79.04, Lipid ID=LMFA01060179, KEGG ID=C11405, METLIN ID=45862 ] (403.18973, 1948.0758)(404.1946, 1566.7599)(367.21335, 6844.5884)(368.21625, 1780.2264)(183.10263, 7398.79)(184.10594, 1247.7053)(165.092, 1244.82) 26 184.11 (3R)-3-isopropenyl-6-oxoheptanoic acid - LMFA01060179 DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0) 1.1074431 DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0) [ C47 H80 O5, mfg=90.24, db=90.25, overall=90.24, HMP ID=HMDB07697, METLIN ID=59163 ] (723.59546, 88342.77)(724.5983, 39157.086)(725.6013, 10279.461)(726.6056, 2192.3406)(727.613, 1016.02325) 37 724.6027 DG(22:4(7Z,10Z,13Z,16Z)/22:2(13Z,16Z)/0:0) HMDB07697 - 306.1829@1.1159158 1.1159158 (305.1755, 8840.926)(306.1794, 2344.363)(287.165, 8560.02)(288.1688, 1585.67) 16 306.1829 306.1829@1.1159158 - 20-carboxy-LTB4 1.106462 C05950 20-carboxy-LTB4 [ C20 H30 O6, mfg=69.50, db=69.31, overall=69.41, CAS ID=80434-82-8, Lipid ID=LMFA03020016, KEGG ID=C05950, METLIN ID=36247 ] 80434-82-8 (731.4059, 656.47)(401.1722, 2548.06)(365.19653, 3702.4763)(366.19904, 1168.6549) 11 366.2038 20-carboxy-LTB4 - LMFA03020016 2S-hydroxy-octadecanoic acid 1.1116574 C03045 2S-hydroxy-octadecanoic acid [ C18 H36 O3, mfg=96.02, db=96.02, overall=96.02, KEGG ID=C03045, METLIN ID=35641 ] (299.25876, 19242.428)(300.26233, 3826.4797)(301.2649, 1131.0492)(281.2478, 5109.19) 37 300.2661 2S-hydroxy-octadecanoic acid - C22 H44 O6 1.108794 [ C22 H44 O6, mfg=97.86, overall=97.86 ] (439.28137, 1525.74)(403.306, 68286.83)(404.30948, 16971.242)(405.31, 3726.0854)(406.30948, 652.48334) 37 404.3133 C22 H44 O6 - C21 H36 N7 O 1.1095144 [ C21 H36 N7 O, mfg=77.85, overall=77.85 ] (401.29044, 5791.447)(402.29404, 1815.6366) 35 402.2978 C21 H36 N7 O - Hellebrigenin 3-acetate 1.108578 C08867 Hellebrigenin 3-acetate [ C26 H34 O7, mfg=63.35, db=63.01, overall=63.18, CAS ID=4064-09-9, KEGG ID=C08867, METLIN ID=67233 ] 9/9/4064 (493.2035, 976.99)(457.22556, 18211.545)(458.2282, 6488.985) 37 458.2329 Hellebrigenin 3-acetate - C38 H33 N O2 S 1.1079775 [ C38 H33 N O2 S, mfg=83.01, overall=83.01 ] (566.2158, 3439.88)(567.22, 1534.9684)(568.2206, 862.0317) 18 567.2234 C38 H33 N O2 S - Polhovolide 1.1095816 C09532 Polhovolide [ C23 H32 O8, mfg=64.07, db=63.81, overall=63.94, CAS ID=68799-88-2, KEGG ID=C09532, METLIN ID=67781 ] 68799-88-2 (435.2032, 2973.7153)(436.20438, 1101.6022) 10 436.2103 Polhovolide - 5-O-Methylembelin 1.1114756 C10373 5-O-Methylembelin [ C18 H28 O4, mfg=81.21, db=81.10, overall=81.16, CAS ID=56005-10-8, KEGG ID=C10373, METLIN ID=68286 ] 56005-10-8 (307.19135, 37893.35)(308.19513, 9140.567)(289.18054, 5150.2603)(290.183, 1501.225) 29 308.1987 5-O-Methylembelin - C33 H39 N S2 1.1072271 [ C33 H39 N S2, mfg=81.06, overall=40.53 ] (512.244, 4894.4478)(513.248, 2524.9675)(514.24335, 1103.7457) 37 513.2509 C33 H39 N S2 - 781.5278@1.108895 1.108895 (780.5196, 3320.0166)(781.5381, 2950.9668)(782.5414, 1649.8962) 22 781.5278 781.5278@1.108895 - Vernolic acid 1.1061225 C08368 Vernolic acid [ C18 H32 O3, mfg=86.02, db=86.01, overall=86.01, CAS ID=503-07-1, Lipid ID=LMFA01070017, KEGG ID=C08368, METLIN ID=3424 ] 503-07-1 (591.4611, 5540.852)(592.4638, 2126.995)(295.2278, 206178.4)(296.2313, 40573.53)(277.2167, 3065.85) 37 296.2351 Vernolic acid - LMFA01070017 537.1506@1.109 1.109 (536.1434, 1089.62) 1 537.1506 537.1506@1.109 - C16 H28 O3 1.114425 [ C16 H28 O3, mfg=84.89, overall=84.89 ] (571.3829, 762.83)(535.3994, 3434.8145)(536.4028, 1412.7745)(267.19638, 19709.795)(268.1996, 3909.628) 34 268.2038 C16 H28 O3 - 364.2167@1.1087487 1.1087487 (363.21222, 5707.4385)(364.2149, 1661.7869)(365.19662, 5345.5527)(366.19968, 1320.6715)(367.21362, 5433.1)(368.2237, 621.14) 20 364.2167 364.2167@1.1087487 - 719.5707@1.1143779 1.1143779 (718.5639, 1252.4135) 3 719.5707 719.5707@1.1143779 - 753.6461@1.108936 1.108936 (752.63727, 1744.4666)(753.6413, 994.4383) 9 753.6461 753.6461@1.108936 - C22 H46 Cl2 N17 1.1112301 [ C22 H46 Cl2 N17, mfg=66.41, overall=66.41 ] (617.33777, 2392.711)(618.3386, 1014.61505)(619.34467, 2138.4585)(620.3475, 1033.4933) 10 618.3466 C22 H46 Cl2 N17 - C8 H8 N6 S3 1.112888 [ C8 H8 N6 S3, mfg=47.62, overall=47.62 ] (282.98996, 3203.6292) 14 283.9969 C8 H8 N6 S3 - 644.4989@1.1136785 1.1136785 (679.4631, 795.02)(643.4922, 4002.279)(644.49664, 2229.102)(645.50397, 1643.8743) 12 644.4989 644.4989@1.1136785 - 278.2245@1.112153 1.112153 (277.2171, 9783.129)(278.22034, 2276.016) 16 278.2245 278.2245@1.112153 - 608.4639@1.1096447 1.1096447 (607.4575, 1834.293)(608.45984, 932.54895)(609.47217, 1590.2299)(610.4777, 853.5)(589.4456, 1508.11) 16 608.4639 608.4639@1.1096447 - 16(S)-HETE 1.1127337 16(S)-HETE [ C20 H32 O3, mfg=47.38, db=83.53, overall=65.46, CAS ID=183509-23-1, METLIN ID=44888 ] 183509-23-1 (675.4802, 688.84753)(337.23727, 4154.279)(338.24017, 1269.2982)(319.2276, 48879.668)(320.23105, 11880.221) 25 338.2445 16(S)-HETE - 418.3344@1.1124389 1.1124389 (453.3086, 632.52)(417.3282, 2749.6887)(418.3311, 1003.93)(419.31512, 1948.575)(420.3188, 780.52) 7 418.3344 418.3344@1.1124389 - DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0) 1.111895 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0) [ C47 H76 O5, db=27.08, overall=27.08, HMP ID=HMDB07784, METLIN ID=59245 ] (719.5636, 3156.6897)(720.5721, 1893.621)(721.5784, 3121.4395) 25 720.5709 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/22:2(13Z,16Z)/0:0) HMDB07784 - 282.2188@1.1069957 1.1069957 (563.42914, 1673.1947)(564.4327, 950.79663)(565.44586, 1773.4451)(566.4463, 561.72)(281.21204, 3412.7969)(282.2149, 892.938)(263.2002, 1281.795) 19 282.2188 282.2188@1.1069957 - 515.2462@1.112 1.112 (514.2372, 1115.7)(496.2295, 1331.88) 1 515.2462 515.2462@1.112 - 434.2022@1.1112324 1.1112324 (433.1953, 2397.9016)(434.1981, 934.56)(435.2032, 3499.7202)(436.20407, 1223.0375) 12 434.2022 434.2022@1.1112324 - 225.1745@1.1098696 1.1098696 (224.16666, 1615.9144) 7 225.1745 225.1745@1.1098696 - Dihydrojasmonic Acid, Methyl Ester 1.1157472 Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, db=57.54, overall=57.54, CAS ID=24851-98-7, METLIN ID=43916 ] 24851-98-7 (451.30505, 2286.7175)(452.30673, 964.5191)(453.31503, 1323.1439)(225.14905, 3548.5164)(226.15196, 1313.0785)(207.1379, 2269.796)(208.1416, 881.67) 23 226.156 Dihydrojasmonic Acid, Methyl Ester - 390.2544@1.1141752 1.1141752 (779.49664, 1567.3925)(389.2475, 5583.4263)(390.2509, 1618.0332) 8 390.2544 390.2544@1.1141752 - 410.1903@1.1035435 1.1035435 (409.18774, 1902.844)(410.19287, 960.89667) 5 410.1903 410.1903@1.1035435 - Callicarpone 1.1490357 C09067 Callicarpone [ C20 H28 O4, mfg=75.41, db=75.25, overall=75.33, CAS ID=5938-11-4, KEGG ID=C09067, METLIN ID=67400 ] 11/4/5938 (663.3879, 843.14)(367.17126, 1094.2075)(331.19122, 6904.2607)(332.19427, 2019.1066) 30 332.1986 Callicarpone - Ricinoleic acid 1.11644 C08365 Ricinoleic acid [ C18 H34 O3, mfg=85.68, db=85.68, overall=85.68, CAS ID=5323-95-5, Lipid ID=LMFA01050233, KEGG ID=C08365, METLIN ID=35485 ] 5323-95-5 (297.2432, 64571.586)(298.2466, 12525.187)(279.2318, 6332.21) 37 298.2505 Ricinoleic acid - LMFA01050233 D-Glucose 6-sulfate 1.1156061 C02827 D-Glucose 6-sulfate [ C6 H12 O9 S, mfg=54.73, db=54.72, overall=54.73, KEGG ID=C02827, METLIN ID=65846 ] (259.0133, 3172.6218)(260.01828, 689.96594) 22 260.0203 D-Glucose 6-sulfate - 152.0473@1.0953407 1.0953407 (303.091, 643.66)(151.04015, 5180.9795)(152.0404, 1178.3917) 24 152.0473 152.0473@1.0953407 - C32 H59 Cl N2 O2 1.1165946 [ C32 H59 Cl N2 O2, mfg=82.23, overall=82.23 ] (573.3911, 562.18)(537.41504, 6253.0234)(538.41833, 2306.549)(539.4294, 2679.2424)(540.4349, 831.13)(541.44, 480.24) 35 538.4221 C32 H59 Cl N2 O2 - C9 H10 O7 S - 1.113475 1.113475 [ C9 H10 O7 S, mfg=99.47, overall=99.47 ] (261.0075, 24698.285)(262.0108, 2844.431)(263.00668, 1666.1796) 36 262.0146 C9 H10 O7 S - 1.113475 - (6S)-dehydrovomifoliol 1.1223623 C02533 (6S)-dehydrovomifoliol [ C13 H18 O3, mfg=74.68, db=74.63, overall=74.65, KEGG ID=C02533, METLIN ID=53371 ] (443.242, 1934.3)(444.2493, 750.95)(221.11806, 8650.608)(222.1214, 1912.3975)(203.1071, 1189.37) 24 222.1257 (6S)-dehydrovomifoliol - Ile Arg Ile 1.1145331 Ile Arg Ile [ C18 H36 N6 O4, mfg=69.77, db=69.67, overall=69.72, METLIN ID=16206 ] (399.27472, 8348.865)(400.2779, 2146.0842)(381.2592, 1008.75) 28 400.2821 Ile Arg Ile - 14-keto pentadecanoic acid 1.1255863 14-keto pentadecanoic acid [ C15 H28 O3, db=63.52, overall=63.52, Lipid ID=LMFA01060049, METLIN ID=35743 ] (511.39902, 1854.6501)(512.40173, 875.1178)(513.41174, 932.37)(255.19557, 1680.6437)(256.1975, 744.1) 27 256.2032 14-keto pentadecanoic acid - LMFA01060049 508.2925@1.1037753 1.1037753 (543.2608, 1090.35)(544.2693, 624.77)(507.28287, 2349.244)(508.28568, 873.49567)(509.2878, 812.2234) 10 508.2925 508.2925@1.1037753 - 408.1488@1.1054951 1.1054951 (443.1202, 3192.492)(444.1236, 1042.162)(445.11948, 4406.978)(446.1213, 864.88995)(447.1352, 1161.26)(407.1418, 3757.7642)(408.1473, 1400.4437)(409.14194, 4266.9673)(410.14502, 903.3467)(411.1467, 1327.91)(389.1335, 1795.9335)(390.1399, 668.01)(391.1417, 1339.33) 10 408.1488 408.1488@1.1054951 - C16 H34 S3 1.1224743 [ C16 H34 S3, mfg=88.53, overall=88.53 ] (643.3551, 790.06006)(644.3511, 575.79)(357.1498, 1001.55)(321.17368, 90152.164)(322.1769, 17573.518)(323.17694, 11260.111)(324.1805, 2233.7551)(303.1616, 687.75) 34 322.1813 C16 H34 S3 - 352.2244@1.1142148 1.1142148 (387.1976, 2009.57)(351.21704, 6917.0537)(352.2192, 1598.5286)(353.21292, 2334.5781)(354.2183, 849.63) 14 352.2244 352.2244@1.1142148 - 212.1406@1.1101615 1.1101615 (423.27274, 1605.51)(211.13359, 2967.7798)(212.13702, 962.28253) 10 212.1406 212.1406@1.1101615 - 695.574@1.1162297 1.1162297 (694.5662, 6274.613) 15 695.574 695.574@1.1162297 - DG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) 1.1158994 DG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) [ C45 H76 O5, mfg=89.81, db=89.84, overall=89.83, HMP ID=HMDB07636, METLIN ID=59111 ] (695.56384, 20312.318)(696.567, 8623.254)(697.57074, 2650.4656)(698.5766, 761.91644) 37 696.5712 DG(22:1(13Z)/20:5(5Z,8Z,11Z,14Z,17Z)/0:0) HMDB07636 - 456.0917@1.1173329 1.1173329 (455.08215, 1399.485) 2 456.0917 456.0917@1.1173329 - 652.9953@1.1184255 1.1184255 (651.98816, 3789.5198)(652.9912, 1139.6666)(653.98627, 3962.3945)(654.9891, 1017.84247)(655.9849, 1380.52) 13 652.9953 652.9953@1.1184255 - 350.2092@1.1190675 1.1190675 (699.4105, 1028.01)(385.1778, 1204.5651)(349.2021, 9106.444)(350.2049, 2298.7632)(331.19135, 7636.588)(332.1949, 2266.767) 21 350.2092 350.2092@1.1190675 - 374.2088@1.1174483 1.1174483 (409.1857, 3758.6)(410.1879, 2575.18)(373.20224, 6106.226)(374.20715, 1715.447)(375.2123, 2461.36)(355.19247, 4374.298)(356.1947, 1323.6626) 11 374.2088 374.2088@1.1174483 - 531.1205@1.117 1.117 (530.1133, 1289.93) 1 531.1205 531.1205@1.117 - 534.3906@1.122723 1.122723 (533.38275, 1640.4246)(534.3864, 881.7817)(515.37085, 1316.645) 11 534.3906 534.3906@1.122723 - 340.2609@1.1089399 1.1089399 (339.25317, 9367.214)(340.2563, 2221.0251)(321.24316, 43342.902)(322.2463, 10151.447) 27 340.2609 340.2609@1.1089399 - Xanthoxic acid 1.1174362 C13454 Xanthoxic acid [ C15 H22 O4, mfg=81.24, db=81.26, overall=81.25, CAS ID=, KEGG ID=C13454, METLIN ID=64103 ] (531.2978, 1904.8999)(532.3045, 844.20496)(265.14615, 16955.27)(266.14886, 3110.9973)(267.1527, 1368.6234) 24 266.1539 Xanthoxic acid - 694.5507@1.1163192 1.1163192 (693.5437, 925.2825) 4 694.5507 694.5507@1.1163192 - Oxidized Watasenia luciferin 1.1172457 C03888 Oxidized Watasenia luciferin [ C25 H21 N3 O9 S2, mfg=47.18, db=69.92, overall=58.55, KEGG ID=C03888, METLIN ID=66073 ] (606.0408, 3730.033)(607.0443, 1115.1506)(608.0387, 7906.1797)(609.0419, 2115.6326)(610.037, 5790.084)(611.03986, 1652.2794)(612.0354, 1375.0687) 23 607.0474 Oxidized Watasenia luciferin - 366.241@1.1161741 1.1161741 (365.23642, 3839.1287)(366.2399, 1134.899)(367.24362, 3113.208)(368.248, 972.595) 12 366.241 366.241@1.1161741 - C11 H20 O4 1.1549048 [ C11 H20 O4, mfg=67.71, overall=67.71 ] (431.2641, 9848.696)(432.2678, 3733.2666)(215.12878, 5884.703)(216.13205, 1095.2485)(217.12239, 2046.6337)(218.1273, 956.9)(219.1381, 2023.65)(197.1181, 10183.497)(198.1215, 2382.8252) 33 216.136 C11 H20 O4 - C16 H37 Cl N8 1.1182766 [ C16 H37 Cl N8, mfg=69.62, overall=69.62 ] (751.55286, 1780.0378)(752.55756, 1078.9501)(375.27472, 7240.5547)(376.278, 1734.3286)(377.2703, 2265.315)(378.27283, 1018.76)(379.283, 1656.82)(357.2637, 1241.93) 37 376.282 C16 H37 Cl N8 - 180.1149@1.116458 1.116458 (395.2013, 2617.62)(396.2031, 604.52)(359.22125, 9079.133)(360.22556, 2774.0833)(179.10762, 3181.971)(180.11133, 836.65)(161.0974, 1276.69) 12 180.1149 180.1149@1.116458 - C26 H32 Cl3 N O2 S 1.1190059 [ C26 H32 Cl3 N O2 S, mfg=96.15, overall=96.15 ] (562.09155, 9036.238)(563.0953, 2578.5251)(564.08936, 13438.96)(565.093, 3635.2188)(566.08704, 6282.8286)(567.09186, 1931.5546)(568.08655, 1111.3168)(526.1164, 2735.51)(527.1207, 984.46277)(528.11316, 3391.1045)(529.11786, 1005.4556)(530.1129, 1038.0991)(508.10876, 1956.375)(509.1127, 1431.46) 30 527.1223 C26 H32 Cl3 N O2 S - Brucine 1.116074 C09084 Brucine [ C23 H26 N2 O4, mfg=47.53, db=36.83, overall=42.18, CAS ID=4845-99-2, KEGG ID=C09084, METLIN ID=43921 ] 4845-99-2 (411.19727, 3296.039)(412.19803, 1486.2941)(413.19766, 1654.4811)(393.1818, 2381.29)(394.1878, 1093.15)(395.1929, 3444.49)(396.2, 567.25) 13 412.2031 Brucine - methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate 1.1182053 C04867 methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate [ C17 H28 O3, mfg=77.40, db=77.31, overall=77.36, Lipid ID=LMFA01070020, KEGG ID=C04867, METLIN ID=45877 ] (595.3815, 803.17)(559.39624, 1211.8772)(560.4009, 693.345)(561.4101, 980.45)(279.19608, 5052.685)(280.19955, 1265.4481)(261.1842, 1323.97) 26 280.203 methyl (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoate - LMFA01070020 C22 H38 O2 S3 1.119455 [ C22 H38 O2 S3, mfg=71.21, overall=71.21 ] (429.19507, 4375.8965)(430.201, 1725.596)(431.19534, 1369.4507) 31 430.2025 C22 H38 O2 S3 - 256.1307@1.1179403 1.1179403 (255.12334, 5071.114)(256.12772, 1151.2827)(237.11243, 5232.65)(238.11525, 1443.625) 16 256.1307 256.1307@1.1179403 - C22 H40 O4 1.1204907 [ C22 H40 O4, mfg=78.84, overall=78.84 ] (367.2846, 7235.1562)(368.2882, 2052.825) 34 368.2921 C22 H40 O4 - C28 H31 Cl2 N O2 1.1212479 [ C28 H31 Cl2 N O2, mfg=97.55, overall=97.55 ] (518.14215, 10142.037)(519.14624, 3412.9236)(520.13947, 9626.376)(521.144, 2808.0227)(522.1371, 3339.6853)(523.1415, 1267.442)(524.1365, 707.73)(482.16522, 4806.704)(483.16922, 1848.3145)(484.16336, 3292.7773)(485.1657, 1031.518)(486.16266, 676.7057) 37 483.1727 C28 H31 Cl2 N O2 - 690.3988@1.1196907 1.1196907 (689.3897, 1216.558)(690.3894, 891.2767)(691.4044, 2636.83)(692.4058, 1056.15)(693.4179, 4038.36) 5 690.3988 690.3988@1.1196907 - 693.6246@1.1223817 1.1223817 (692.61847, 2302.7263)(693.6215, 1278.5037)(694.6228, 844.595) 14 693.6246 693.6246@1.1223817 - 252.172@1.1267663 1.1267663 (503.33456, 842.17163)(251.16441, 5084.16)(252.16705, 1121.7441)(233.1541, 1148.76) 24 252.172 252.172@1.1267663 - 426.0851@1.1240729 1.1240729 (425.07748, 2944.7898)(426.0814, 977.0534) 7 426.0851 426.0851@1.1240729 - Hymenoflorin 1.1162913 C09480 Hymenoflorin [ C15 H20 O5, mfg=56.36, db=56.39, overall=56.37, CAS ID=51292-63-8, KEGG ID=C09480, METLIN ID=67734 ] 51292-63-8 (559.2587, 988.385)(560.2534, 634.23)(561.2674, 1753.61)(562.2688, 379.91)(563.2841, 1070.01)(279.12384, 6874.9766)(280.12643, 1599.6888)(281.1123, 978.6)(261.11234, 2253.21)(262.11444, 943.115) 30 280.1311 Hymenoflorin - 610.4803@1.1088095 1.1088095 (609.47235, 1758.9623)(610.47473, 894.23694)(611.48846, 2352.1934)(612.4915, 1696.57) 12 610.4803 610.4803@1.1088095 - C46 H77 Cl2 N2 1.1215084 [ C46 H77 Cl2 N2, mfg=77.39, overall=77.39 ] (726.53705, 1545.853)(727.5389, 852.25885)(728.53973, 1085.8589)(729.5452, 610.21) 10 727.5431 C46 H77 Cl2 N2 - 559.0662@1.122 1.122 (558.0589, 1211.07) 1 559.0662 559.0662@1.122 - Benzoic acid 1.1223295 C00180 Benzoic acid [ C7 H6 O2, mfg=99.59, db=99.59, overall=99.59, CAS ID=65-85-0, KEGG ID=C00180, HMP ID=HMDB01870, METLIN ID=1297 ] 65-85-0 (121.02969, 296711.25)(122.0329, 23601.863)(123.03664, 3113.765) 37 122.037 Benzoic acid HMDB01870 - 170.0942@1.1292466 1.1292466 (169.08693, 6019.8594)(170.09004, 1111.8146) 15 170.0942 170.0942@1.1292466 - 192.1147@1.1312207 1.1312207 (191.10725, 2049.825)(192.1129, 882.32) 6 192.1147 192.1147@1.1312207 - 13,14-dihydro-15-keto Prostaglandin J2 1.1432635 13,14-dihydro-15-keto Prostaglandin J2 [ C20 H30 O4, mfg=77.91, db=77.76, overall=77.84, METLIN ID=45147 ] (369.1804, 1025.01)(333.2066, 6562.4873)(334.21008, 1812.9794)(315.19507, 2240.3901) 28 334.2141 13,14-dihydro-15-keto Prostaglandin J2 - 458.1516@1.1324393 1.1324393 (493.1216, 3560.316)(494.11752, 1605.9116)(495.1211, 3202.6816)(496.12518, 1232.5074)(457.14236, 1914.1128)(458.14688, 893.4133)(459.1415, 1172.99) 11 458.1516 458.1516@1.1324393 - alhpa-tocopheronolactone 1.1186355 alhpa-tocopheronolactone [ C16 H22 O4, mfg=41.40, db=69.44, overall=55.42, Lipid ID=LMPR02020063, METLIN ID=53844 ] (591.2762, 1692.41)(555.29443, 1167.665)(277.14438, 33429.27)(278.1472, 22117.975)(279.1518, 16485.37)(280.1546, 1813.08)(259.1345, 743.63) 19 278.1517 alhpa-tocopheronolactone - LMPR02020063 450.1802@1.1236876 1.1236876 (449.17188, 4741.704)(450.17526, 1754.2864)(451.16953, 2201.7126)(452.1851, 768.32) 15 450.1802 450.1802@1.1236876 - 456.1457@1.1300471 1.1300471 (455.13757, 2711.7556)(456.1376, 1776.248)(457.14404, 3797.3967)(458.1465, 1707.59) 11 456.1457 456.1457@1.1300471 - C28 H18 N5 O3 1.1424845 [ C28 H18 N5 O3, mfg=72.70, overall=36.35 ] (471.13574, 2848.3135)(472.13663, 1060.1927)(473.13962, 2686.7998)(474.1421, 1136.885)(475.1542, 1256.22)(453.12402, 2794.1748)(454.1235, 960.4) 12 472.1456 C28 H18 N5 O3 - 499.0913@1.1251818 1.1251818 (534.0604, 4717.778)(535.0647, 1195.9226)(536.05786, 6708.5947)(537.061, 1716.13)(538.05566, 3291.015)(539.06055, 681.125)(498.08777, 1350.8301)(499.0901, 663.8675)(500.08194, 1647.4575) 4 499.0913 499.0913@1.1251818 - Aspidin 1.1261556 C10672 Aspidin [ C25 H32 O8, mfg=88.25, db=88.23, overall=88.24, CAS ID=584-28-1, KEGG ID=C10672, METLIN ID=68481 ] 584-28-1 (459.20264, 11611.266)(460.20538, 3541.488)(461.20428, 1208.5275) 35 460.2099 Aspidin - 579.0179@1.126883 1.126883 (578.01, 1555.68)(579.0118, 584.16)(580.0074, 3765.45)(581.0108, 968.49)(582.0046, 2548.25) 4 579.0179 579.0179@1.126883 - C22 H39 Cl3 N2 O 1.1274264 [ C22 H39 Cl3 N2 O, mfg=68.20, overall=34.10 ] (487.18265, 771.64)(451.20312, 3284.5063)(452.20224, 1180.4314)(453.20428, 3674.1626)(454.20557, 1647.2567)(455.2042, 1745.1766) 16 452.2124 C22 H39 Cl3 N2 O - C34 H46 N4 O8 S 1.125221 [ C34 H46 N4 O8 S, mfg=96.73, overall=96.73 ] (669.2957, 8137.9478)(670.29956, 3232.032)(671.29865, 1217.3212) 33 670.303 C34 H46 N4 O8 S - Clobetasol propionate 1.1260794 Clobetasol propionate [ C25 H32 Cl F O5, db=58.24, overall=58.24, CAS ID=25122-46-7, METLIN ID=1867 ] 25122-46-7 (465.18448, 7567.128)(466.18576, 2461.2585)(467.1848, 8214.044)(468.18863, 2651.7249)(469.20425, 2309.25) 22 466.1921 Clobetasol propionate - C20 H41 Cl N3 S2 1.1253303 [ C20 H41 Cl N3 S2, mfg=85.80, overall=85.80 ] (421.23422, 9864.28)(422.236, 2713.9863)(423.23602, 4904.2754)(424.23978, 1588.5337) 24 422.243 C20 H41 Cl N3 S2 - C39 H74 N2 O4 S2 1.1257566 [ C39 H74 N2 O4 S2, mfg=64.52, overall=64.52 ] (697.4991, 2331.2542)(698.50366, 1464.2758)(699.51227, 1023.42145) 23 698.5075 C39 H74 N2 O4 S2 - C21 H29 Cl2 N4 O S 1.1263896 [ C21 H29 Cl2 N4 O S, mfg=79.35, overall=79.35 ] (490.11127, 4826.3223)(491.11597, 1621.8423)(492.1087, 4450.0723)(493.11853, 2227.605)(494.1084, 1963.77)(454.13422, 2601.9937)(455.13397, 1569.8201)(456.13312, 1466.864) 33 455.1419 C21 H29 Cl2 N4 O S - Barbiturate 1.125763 C00813 Barbiturate [ C4 H4 N2 O3, db=58.21, overall=58.21, CAS ID=67-52-7, KEGG ID=C00813, METLIN ID=63410 ] 67-52-7 (127.01489, 6275.266)(128.0182, 1617.47) 10 128.022 Barbiturate - 434.2867@1.132055 1.132055 (433.2803, 5617.4688)(434.28195, 1686.8342) 18 434.2867 434.2867@1.132055 - Formimidoyl-fortimicin A 1.1272665 C17979 Formimidoyl-fortimicin A [ C18 H36 N6 O6, mfg=68.50, db=68.33, overall=68.41, CAS ID=73196-97-1, KEGG ID=C17979, METLIN ID=71975 ] 73196-97-1 (431.26456, 22813.564)(432.26727, 6217.695) 24 432.2719 Formimidoyl-fortimicin A - 163.0634@1.1261188 1.1261188 (162.05605, 2984.6467)(163.0585, 918.16) 12 163.0634 163.0634@1.1261188 - C27 H42 Cl O S 1.1278253 [ C27 H42 Cl O S, mfg=63.40, overall=63.40 ] (448.25516, 2930.9736)(449.25818, 1388.675)(450.2673, 992.975) 8 449.2624 C27 H42 Cl O S - Phenylacetic acid 1.1291705 C07086 Phenylacetic acid [ C8 H8 O2, mfg=62.75, db=62.75, overall=62.75, CAS ID=103-82-2, KEGG ID=C07086, HMP ID=HMDB00209, METLIN ID=129 ] 103-82-2 (135.04504, 5973.419)(136.04428, 960.8369) 14 136.0521 Phenylacetic acid HMDB00209 - 240.1723@1.1255252 1.1255252 (479.33624, 2376.2048)(480.33905, 964.472)(239.16502, 5338.099)(240.16826, 1536.9958)(221.15445, 5478.01)(222.1578, 1013.45) 13 240.1723 240.1723@1.1255252 - C20 H38 O4 1.1208566 [ C20 H38 O4, mfg=83.41, overall=83.41 ] (341.269, 4257.313)(342.27258, 1154.5256)(323.2587, 10095.46)(324.2623, 2434.365) 27 342.2766 C20 H38 O4 - 620.4642@1.1279339 1.1279339 (619.457, 2731.2659)(620.45905, 1275.7167)(621.44147, 930.318) 13 620.4642 620.4642@1.1279339 - C39 H70 N3 O6 1.1285974 [ C39 H70 N3 O6, mfg=97.94, overall=97.94 ] (675.5195, 15998.118)(676.5228, 7087.8486)(677.5248, 2057.8945)(678.5291, 656.4475) 37 676.5268 C39 H70 N3 O6 - C10 H9 N O7 S 1.1276952 [ C10 H9 N O7 S, mfg=98.28, overall=98.28 ] (286.00272, 28935.707)(287.0062, 3871.115)(288.00217, 2273.3325)(289.004, 568.63) 31 287.0101 C10 H9 N O7 S - 266.8596@1.1282123 1.1282123 (265.85248, 3675.67) 4 266.8596 266.8596@1.1282123 - 583.5156@1.1271707 1.1271707 (582.5094, 1597.8828)(583.5145, 694.72) 7 583.5156 583.5156@1.1271707 - 406.1354@1.1211708 1.1211708 (405.1278, 2535.778)(406.13834, 922.39404)(407.13324, 3757.2798)(408.1382, 924.43)(409.1414, 2414.5)(387.1159, 885.66) 11 406.1354 406.1354@1.1211708 - 13(S)-HpODE 1.134 C04717 13(S)-HpODE [ C18 H32 O4, mfg=85.55, db=85.53, overall=85.54, CAS ID=33964-75-9, Lipid ID=LMFA02000034, KEGG ID=C04717, METLIN ID=36036 ] 33964-75-9 (623.4512, 2308.1057)(624.4546, 2268.9668)(625.46594, 2944.73)(347.1963, 5173.44)(311.22263, 80188.54)(312.22586, 15778.803)(293.2121, 43229.54) 28 312.2297 13(S)-HpODE - LMFA02000034 508.3726@1.119929 1.119929 (507.36707, 1736.8192)(508.37018, 921.6061)(489.35388, 1932.2549)(490.3594, 867.61) 11 508.3726 508.3726@1.119929 - 402.0856@1.138389 1.138389 (401.07895, 1723.8438)(402.08444, 755.795) 8 402.0856 402.0856@1.138389 - 488.1328@1.1829648 1.1829648 (487.12665, 1500.8849)(488.13422, 846.16504)(489.1357, 1733.94) 4 488.1328 488.1328@1.1829648 - DG(15:0/22:4(7Z,10Z,13Z,16Z)/0:0) 1.1307318 DG(15:0/22:4(7Z,10Z,13Z,16Z)/0:0) [ C40 H70 O5, mfg=93.49, db=93.51, overall=93.50, HMP ID=HMDB07089, METLIN ID=58724 ] (1260.0289, 870.05)(665.487, 1604.1224)(666.4903, 791.8)(667.4889, 1310.12)(629.51306, 18625.414)(630.51746, 7653.821)(631.52, 1974.2266)(632.52374, 560.265) 37 630.5205 DG(15:0/22:4(7Z,10Z,13Z,16Z)/0:0) HMDB07089 - Palmitoyl glucuronide 1.1297914 C03033 Palmitoyl glucuronide [ C22 H42 O7, mfg=61.82, db=61.82, overall=61.82, KEGG ID=C03033, HMP ID=HMDB10331, METLIN ID=61652 ] (417.28748, 7469.6235)(418.29095, 2053.5881)(419.276, 1722.15) 32 418.2937 Palmitoyl glucuronide HMDB10331 - 506.1361@1.1495771 1.1495771 (505.12878, 2030.4484)(506.12756, 1025.2676)(507.1364, 967.56)(487.1176, 850.18) 6 506.1361 506.1361@1.1495771 - Xanthoxin 1.1329747 C13453 Xanthoxin [ C15 H22 O3, mfg=85.37, db=85.33, overall=85.35, CAS ID=8066-07-7, KEGG ID=C13453, METLIN ID=64102 ] 7/7/8066 (535.2807, 776.12)(499.3063, 1074.82)(249.14952, 34556.04)(250.15279, 6428.245)(231.13785, 3329.38)(232.1411, 882.25) 37 250.1567 Xanthoxin - 147.0323@1.1327444 1.1327444 (146.02504, 4577.622)(147.0369, 1341.75) 5 147.0323 147.0323@1.1327444 - 464.1754@1.134 1.134 (463.1681, 1541.61) 1 464.1754 464.1754@1.134 - 9Z,11E,13-Tetradecatrienal 1.1314459 9Z,11E,13-Tetradecatrienal [ C14 H22 O, db=61.08, overall=61.08, Lipid ID=LMFA06000182, METLIN ID=46472 ] (205.15955, 2144.675)(206.163, 738.31) 17 206.1667 9Z,11E,13-Tetradecatrienal - LMFA06000182 7,4''-Dihydroxyflavone 1.1360292 C12123 7,4''-Dihydroxyflavone [ C15 H10 O4, mfg=83.43, db=83.38, overall=83.40, Lipid ID=LMPK12110035, KEGG ID=C12123, METLIN ID=48471 ] (253.05087, 15849.917)(254.05426, 3113.846) 20 254.058 7,4''-Dihydroxyflavone - LMPK12110035 224.0355@1.1369822 1.1369822 (447.06415, 676.5)(223.02843, 8940.939)(224.02913, 2151.0027)(225.02147, 1821.6143) 26 224.0355 224.0355@1.1369822 - 500.1803@1.1376593 1.1376593 (499.1731, 2049.18) 2 500.1803 500.1803@1.1376593 - 344.2345@1.1393147 1.1393147 (343.22705, 14715.07)(344.2288, 2018.18) 2 344.2345 344.2345@1.1393147 - 330.2405@1.1565919 1.1565919 (329.23364, 3599.9568)(330.2356, 1042.41) 3 330.2405 330.2405@1.1565919 - C13 H17 N O6 1.1422477 [ C13 H17 N O6, mfg=96.31, overall=96.31 ] (282.09842, 19566.549)(283.10297, 3139.5725)(284.10257, 748.27405) 31 283.1057 C13 H17 N O6 - C18 H7 Cl N3 1.139788 [ C18 H7 Cl N3, mfg=68.11, overall=68.11 ] (299.02643, 5133.3813)(300.028, 1571.815)(301.01776, 1535.1825) 36 300.0337 C18 H7 Cl N3 - 294.1118@1.157915 1.157915 (293.1031, 1215.8501) 2 294.1118 294.1118@1.157915 - Indole-3-carboxaldehyde 1.14343 C08493 Indole-3-carboxaldehyde [ C9 H7 N O, mfg=99.80, db=99.80, overall=99.80, CAS ID=487-89-8, KEGG ID=C08493, METLIN ID=67018 ] 487-89-8 (144.04558, 895805.75)(145.04892, 88503.875)(146.05154, 5782.713)(147.05104, 754.2278) 37 145.0529 Indole-3-carboxaldehyde - C42 H71 Cl N2 O 1.1445756 [ C42 H71 Cl N2 O, mfg=85.83, overall=85.83 ] (689.4927, 1279.145)(690.5038, 707.565)(653.5139, 7259.3013)(654.51746, 3469.1082)(655.5287, 3503.7861)(656.5329, 1154.325) 35 654.5217 C42 H71 Cl N2 O - 404.2586@1.162812 1.162812 (439.2225, 1029.35)(403.24982, 1909.2983)(404.25366, 910.915)(385.2414, 2163.83) 13 404.2586 404.2586@1.162812 - Hexadecanedioic acid 1.1530219 C08260 Hexadecanedioic acid [ C16 H30 O4, mfg=70.34, db=70.35, overall=70.35, CAS ID=505-54-4, Lipid ID=LMFA01170022, KEGG ID=C08260, HMP ID=HMDB00672, METLIN ID=5642 ] 505-54-4 (285.20682, 9781.497)(286.21027, 2138.7148)(287.2069, 1235.52) 31 286.2142 Hexadecanedioic acid HMDB00672 - LMFA01170022 Botrydial 1.1455373 C09622 Botrydial [ C17 H26 O5, mfg=37.62, db=34.27, overall=35.94, KEGG ID=C09622, METLIN ID=53517 ] (619.3438, 793.01)(309.17078, 18331.438)(310.17404, 3762.3293)(311.16943, 17736.45)(312.173, 2973.3367)(313.1763, 2506.9434)(291.15842, 1806.7567) 37 310.1781 Botrydial - 271.0149@1.1458058 1.1458058 (270.0075, 1914.238) 5 271.0149 271.0149@1.1458058 - 154.0993@1.1275278 1.1275278 (307.19147, 6040.31)(308.1949, 1495.38)(153.0919, 4023.7087)(154.09561, 1520.37) 9 154.0993 154.0993@1.1275278 - epi-4''-hydroxyjasmonic acid 1.1631896 epi-4''-hydroxyjasmonic acid [ C12 H18 O4, mfg=74.74, db=74.69, overall=74.71, Lipid ID=LMFA02020008, METLIN ID=36076 ] (451.2374, 669.13)(225.11319, 22742.6)(226.11668, 4779.9243)(207.10239, 18366.121)(208.10576, 4829.5566) 21 226.1206 epi-4''-hydroxyjasmonic acid - LMFA02020008 C19 H30 N10 O 1.1576843 [ C19 H30 N10 O, mfg=66.97, overall=66.97 ] (413.25385, 3142.2654)(414.2542, 1109.1282)(395.2426, 1121.37) 29 414.2619 C19 H30 N10 O - 298.2132@1.1489933 1.1489933 (595.4177, 650.25)(297.206, 3614.4236)(298.20892, 1045.1641) 8 298.2132 298.2132@1.1489933 - 376.1081@1.1353257 1.1353257 (375.10065, 1930.068)(376.1118, 1325.68) 5 376.1081 376.1081@1.1353257 - 9S-hydroxy-12R,13S-epoxy-10E,15Z-octadecadienoic acid 1.1565818 9S-hydroxy-12R,13S-epoxy-10E,15Z-octadecadienoic acid [ C18 H30 O4, mfg=79.32, db=79.25, overall=79.29, METLIN ID=36027 ] (309.20602, 9968.097)(310.20917, 2238.175) 17 310.2137 9S-hydroxy-12R,13S-epoxy-10E,15Z-octadecadienoic acid - C37 H62 N9 O4 1.1522564 [ C37 H62 N9 O4, mfg=64.50, overall=64.50 ] (695.48486, 1642.2567)(696.48883, 902.06805) 17 696.4945 C37 H62 N9 O4 - 224.1771@1.1483674 1.1483674 (447.34644, 2130.825)(448.35086, 1011.745)(449.34888, 1403.475)(450.3657, 571.83)(451.3767, 1044.23)(223.1694, 3608.8337)(224.17365, 1352.865)(205.1595, 1008.24) 17 224.1771 224.1771@1.1483674 - 374.1104@1.1517346 1.1517346 (373.10297, 2133.6401)(374.1144, 529.51)(375.0995, 2620.53) 2 374.1104 374.1104@1.1517346 - Embelin 1.1502733 C10342 Embelin [ C17 H26 O4, mfg=81.14, db=81.14, overall=81.14, CAS ID=550-24-3, KEGG ID=C10342, METLIN ID=43201 ] 550-24-3 (293.17593, 31752.094)(294.17917, 6035.812)(295.18546, 3196.145) 28 294.1831 Embelin - C38 H62 N10 O 1.153481 [ C38 H62 N10 O, mfg=70.77, overall=70.77 ] (673.504, 17834.2)(674.50745, 8160.472) 37 674.5113 C38 H62 N10 O - DG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) 1.1532649 DG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) [ C40 H68 O5, mfg=94.82, db=94.81, overall=94.81, HMP ID=HMDB07091, METLIN ID=58726 ] (1256.003, 9525.709)(1257.0066, 8553.39)(1258.0111, 4658.2656)(1259.0164, 2167.0496)(1260.0226, 1362.1635)(663.4749, 3884.6326)(664.4781, 1927.7141)(665.4808, 2178.6448)(666.48346, 804.9033)(627.4985, 66135.34)(628.50195, 28685.643)(629.5092, 5218.62) 37 628.5058 DG(15:0/22:5(7Z,10Z,13Z,16Z,19Z)/0:0) HMDB07091 - 237.1123@1.153179 1.153179 (236.10524, 10871.617)(237.11153, 2988.4714)(238.11214, 1139.0566) 11 237.1123 237.1123@1.153179 - Rishitin 1.1470741 C09715 Rishitin [ C14 H22 O2, mfg=80.84, db=80.80, overall=80.82, CAS ID=18178-54-6, KEGG ID=C09715, METLIN ID=67903 ] 18178-54-6 (479.2986, 725.27)(443.3137, 2461.44)(444.3163, 910.77)(221.15462, 10121.596)(222.15741, 2039.2919) 31 222.1619 Rishitin - 538.4223@1.1561501 1.1561501 (537.41455, 2425.8599)(538.41766, 1292.505) 5 538.4223 538.4223@1.1561501 - Alloxydim 1.1541116 C18772 Alloxydim [ C17 H25 N O5, mfg=86.16, db=86.16, overall=86.16, CAS ID=55634-91-8, KEGG ID=C18772, METLIN ID=72543 ] 55634-91-8 (322.16595, 54603.44)(323.17245, 12844.697)(324.17517, 2257.4082) 29 323.1731 Alloxydim - 234.162@1.0738448 1.0738448 (503.2973, 963.04)(467.3222, 2350.88)(468.3251, 965.88)(469.3236, 3666.8)(470.3239, 1256.06)(471.342, 2034.23)(269.1319, 1053.14)(233.15471, 3086.2256)(234.15536, 1065.7761)(235.1609, 790.56) 18 234.162 234.162@1.0738448 - 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate 1.1547 C04604 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate [ C8 H7 N O5, mfg=86.79, db=86.79, overall=86.79, KEGG ID=C04604, HMP ID=HMDB06955, METLIN ID=58602 ] (196.02531, 24907.07)(197.02986, 2683.0144)(198.03665, 1080.015) 36 197.0326 3-Hydroxy-2-methylpyridine-4,5-dicarboxylate HMDB06955 - 182.0104@1.1542106 1.1542106 (181.00328, 4010.0667)(182.00775, 1256.1799) 3 182.0104 182.0104@1.1542106 - C16 H24 N4 1.1905035 [ C16 H24 N4, mfg=75.31, overall=75.31 ] (543.3879, 643.18)(271.19202, 6646.156)(272.19467, 1900.0978)(273.1996, 807.445)(253.18028, 5312.4717)(254.18259, 1783.905) 26 272.199 C16 H24 N4 - 376.2244@1.153613 1.153613 (787.419, 584.85)(411.1944, 2701.42)(375.21646, 6990.5474)(376.2206, 1859.6935)(357.20697, 4873.162)(358.21164, 1477.58) 12 376.2244 376.2244@1.153613 - 388.2812@1.1579933 1.1579933 (387.27524, 1293.8799) 2 388.2812 388.2812@1.1579933 - 320.1974@1.156133 1.156133 (319.1906, 2134.7625)(320.1931, 941.44) 4 320.1974 320.1974@1.156133 - C15 H26 N3 O3 1.154856 [ C15 H26 N3 O3, mfg=63.05, overall=63.05 ] (295.18927, 3096.1443)(296.19363, 954.07227)(277.1792, 1313.74) 21 296.1964 C15 H26 N3 O3 - (10S)-Juvenile hormone III diol 1.1572257 C16505 (10S)-Juvenile hormone III diol [ C16 H28 O4, mfg=55.59, db=33.85, overall=44.72, CAS ID=, KEGG ID=C16505, METLIN ID=64605 ] (567.3871, 708.06665)(283.1909, 6737.7144)(284.19412, 1472.7035)(285.1793, 1591.45)(265.1796, 3204.2031)(266.18195, 998.885) 28 284.198 (10S)-Juvenile hormone III diol - 292.0983@1.1577964 1.1577964 (291.09088, 2626.49)(292.0947, 754.36)(293.0819, 723.55) 2 292.0983 292.0983@1.1577964 - 18-hydroxy-9S,10R-epoxy-stearic acid 1.1551886 18-hydroxy-9S,10R-epoxy-stearic acid [ C18 H34 O4, mfg=60.68, db=60.69, overall=60.69, Lipid ID=LMFA02000004, METLIN ID=36011 ] (313.23776, 13530.952)(314.2412, 2791.8477)(315.2395, 2893.83)(295.2271, 3785.4) 25 314.245 18-hydroxy-9S,10R-epoxy-stearic acid - LMFA02000004 Istamycin A3 1.1572971 C17989 Istamycin A3 [ C18 H36 N6 O5, mfg=65.33, db=65.17, overall=65.25, KEGG ID=C17989, METLIN ID=71985 ] (415.2693, 6113.4565)(416.27264, 1829.9701)(397.2548, 1506.33) 18 416.2766 Istamycin A3 - Sugetriol 1.1680126 C17502 Sugetriol [ C15 H24 O3, mfg=44.62, db=56.92, overall=50.77, KEGG ID=C17502, METLIN ID=71742 ] (539.3579, 995.495)(269.1758, 5384.025)(270.17804, 1345.9539)(251.1644, 7841.117)(252.168, 4028.72) 33 270.1829 Sugetriol - 392.1061@1.1574049 1.1574049 (391.09692, 1506.24)(392.0963, 1022.43)(393.1096, 734.66) 4 392.1061 392.1061@1.1574049 - 362.2445@1.1388685 1.1388685 (723.4815, 565.26)(397.2147, 678.33)(361.23645, 3751.4546)(362.2398, 1085.717)(343.2273, 15130.03)(344.231, 3851.31) 21 362.2445 362.2445@1.1388685 - 3?,5?-Dihydroxycholan-24-oic Acid 1.0939356 3?,5?-Dihydroxycholan-24-oic Acid [ C24 H40 O4, db=59.22, overall=59.22, METLIN ID=42987 ] (391.2833, 4957.23)(392.2833, 1281.345)(195.13887, 2589.047)(196.1418, 782.5) 23 196.1458 3?,5?-Dihydroxycholan-24-oic Acid - 264.1714@1.1262895 1.1262895 (263.16434, 3359.6274)(264.16626, 1061.1637)(245.15305, 1237.095) 13 264.1714 264.1714@1.1262895 - C15 H24 O4 1.1598713 [ C15 H24 O4, mfg=84.74, overall=84.74 ] (535.3229, 819.58)(267.15985, 17114.53)(268.16302, 3160.4968) 35 268.1668 C15 H24 O4 - Tetradecanedioic acid 1.1574907 C11002 Tetradecanedioic acid [ C14 H26 O4, mfg=84.01, db=83.96, overall=83.99, CAS ID=821-38-5, Lipid ID=LMFA01170018, KEGG ID=C11002, HMP ID=HMDB00872, METLIN ID=5833 ] 821-38-5 (257.17557, 8928.644)(258.17908, 1645.6212)(239.1651, 4639.88) 34 258.1831 Tetradecanedioic acid HMDB00872 - LMFA01170018 9-oxo-nonanoic acid 1.1583015 C16322 9-oxo-nonanoic acid [ C9 H16 O3, mfg=80.62, db=76.19, overall=78.41, KEGG ID=C16322, METLIN ID=35846 ] (343.21362, 8028.1772)(344.21722, 1743.1915)(171.10257, 11672.682)(172.10593, 1688.1447)(173.09535, 752.9367)(153.09164, 1834.3232) 34 172.1099 9-oxo-nonanoic acid - 435.3116@1.1590219 1.1590219 (434.30304, 2194.0034) 9 435.3116 435.3116@1.1590219 - C21 H46 N3 O S2 1.1587759 [ C21 H46 N3 O S2, mfg=96.77, overall=96.77 ] (419.3011, 5475.684)(420.3042, 1525.0496)(421.2991, 781.8308) 37 420.3083 C21 H46 N3 O S2 - DL-9-hydroxy stearic acid 1.1617153 DL-9-hydroxy stearic acid [ C18 H36 O3, mfg=82.43, db=82.35, overall=82.39, Lipid ID=LMFA01050061, METLIN ID=35439 ] (299.25876, 6923.8003)(300.26218, 1616.6172)(281.24774, 870.57) 26 300.2657 DL-9-hydroxy stearic acid - LMFA01050061 648.1242@1.1622841 1.1622841 (647.11816, 1394.97) 2 648.1242 648.1242@1.1622841 - C14 H20 O4 1.1465263 [ C14 H20 O4, mfg=75.05, overall=75.05 ] (503.2592, 1535.15)(251.12866, 4720.986)(252.13182, 1085.8015)(233.11801, 1544.45) 24 252.1358 C14 H20 O4 - C13 H22 O2 1.1624788 [ C13 H22 O2, mfg=86.30, overall=86.30 ] (209.1546, 12295.188)(210.15811, 1982.117)(191.1444, 669.23) 35 210.1619 C13 H22 O2 - 266.1154@1.1476097 1.1476097 (531.2258, 914.41003)(265.1079, 2274.7812)(266.10883, 858.046)(267.0982, 700.37)(247.097, 2159.0)(248.0937, 752.15) 14 266.1154 266.1154@1.1476097 - C21 H48 N6 S2 1.1647763 [ C21 H48 N6 S2, mfg=77.71, overall=77.71 ] (483.31055, 1659.5)(484.31482, 863.23)(447.33142, 3035.663)(448.33414, 1039.6615)(449.32703, 785.025) 27 448.3388 C21 H48 N6 S2 - Carnosol 1.1677306 C09069 Carnosol [ C20 H26 O4, mfg=75.22, db=75.09, overall=75.15, CAS ID=5957-80-2, KEGG ID=C09069, METLIN ID=44853 ] 5957-80-2 (365.1507, 738.18)(329.17468, 6457.698)(330.17783, 1742.1926) 26 330.183 Carnosol - Compactin diol lactone 1.1720889 C14183 Compactin diol lactone [ C18 H26 O4, mfg=69.05, db=68.94, overall=68.99, CAS ID=58889-19-3, KEGG ID=C14183, METLIN ID=69858 ] 58889-19-3 (305.1754, 4437.634)(306.17844, 1352.9044)(287.16385, 3514.0898)(288.169, 1418.07) 16 306.1827 Compactin diol lactone - Teniposide 1.16396 C11153 Teniposide [ C32 H32 O13 S, mfg=86.53, db=86.77, overall=86.65, CAS ID=29767-20-2, KEGG ID=C11153, METLIN ID=44406 ] 29767-20-2 (655.1471, 8763.566)(656.15076, 2584.2314)(657.15424, 1017.11005) 36 656.1547 Teniposide - C28 H28 Cl2 O16 1.1640114 [ C28 H28 Cl2 O16, mfg=73.21, overall=73.21 ] (689.0678, 4635.9595)(690.0716, 1467.7592)(691.06616, 5051.6396)(692.0701, 1460.206) 25 690.0748 C28 H28 Cl2 O16 - 262.1204@1.1524973 1.1524973 (297.093, 676.08)(261.1131, 4507.0684)(262.11426, 1431.4116) 8 262.1204 262.1204@1.1524973 - 3,4,2'',4'',6'',beta-Hexahydroxychalcone 2''-glucoside 1.1641788 3,4,2'',4'',6'',beta-Hexahydroxychalcone 2''-glucoside [ C21 H22 O12, db=54.18, overall=54.18, Lipid ID=LMPK12120370, METLIN ID=52173 ] (465.1053, 3283.1653)(466.10965, 1010.4109)(467.10333, 3487.6272)(468.10742, 1045.6416)(469.12173, 1695.8833)(470.1204, 0.0)(471.1307, 2859.72) 15 466.1109 3,4,2'',4'',6'',beta-Hexahydroxychalcone 2''-glucoside - LMPK12120370 Aspulvinone H 1.164044 C02008 Aspulvinone H [ C27 H28 O5, mfg=77.22, db=77.28, overall=77.25, CAS ID=57744-69-1, KEGG ID=C02008, METLIN ID=65698 ] 57744-69-1 (431.18372, 14965.572)(432.18713, 3602.5476)(433.1904, 1232.2332) 37 432.1911 Aspulvinone H - 334.1779@1.1526685 1.1526685 (333.17007, 2918.6956)(334.1725, 1171.6466) 9 334.1779 334.1779@1.1526685 - 161.0474@1.167375 1.167375 (160.04045, 3477.0576)(161.0474, 1036.64) 13 161.0474 161.0474@1.167375 - C34 H17 N12 O5 1.1652935 [ C34 H17 N12 O5, mfg=71.65, overall=71.65 ] (672.1373, 3801.102)(673.141, 1274.073) 31 673.1444 C34 H17 N12 O5 - C12 H22 N3 O3 1.164053 [ C12 H22 N3 O3, mfg=74.56, overall=74.56 ] (511.3231, 690.38)(255.15977, 7650.002)(256.16202, 1461.5275)(257.1481, 707.29)(237.14885, 4228.955)(238.1504, 1092.2) 33 256.1672 C12 H22 N3 O3 - 240.0995@1.1770287 1.1770287 (275.0698, 3665.14)(276.0761, 790.25)(277.0703, 1589.65)(239.09206, 4261.26)(240.09476, 1109.3385)(241.0792, 929.26)(221.0818, 2222.2)(222.083, 667.91) 13 240.0995 240.0995@1.1770287 - 9,10-dihydroxy stearic acid 1.1673945 C19622 9,10-dihydroxy stearic acid [ C18 H36 O4, mfg=76.73, db=76.74, overall=76.73, Lipid ID=LMFA01050090, KEGG ID=C19622, METLIN ID=35467 ] (667.4939, 818.975)(315.25363, 10076.204)(316.2571, 2135.8992)(317.2519, 966.31006) 37 316.2608 9,10-dihydroxy stearic acid - LMFA01050090 Ferimzone 1.1578294 C18579 Ferimzone [ C15 H18 N4, mfg=79.94, db=79.95, overall=79.94, CAS ID=89269-64-7, KEGG ID=C18579, METLIN ID=72381 ] 89269-64-7 (543.27026, 986.325)(544.2741, 809.83)(545.2575, 2092.95)(546.2571, 0.0)(547.2605, 1982.14)(548.2576, 0.0)(549.2638, 1712.74)(507.2923, 666.69)(289.1197, 1348.49)(253.14445, 15425.861)(254.14767, 2826.545)(235.13304, 4162.9644)(236.13579, 2168.4133) 36 254.1518 Ferimzone - 352.2246@1.17733 1.17733 (351.21738, 7244.939)(352.22052, 1957.1047)(353.217, 1559.033)(333.20624, 5880.2803)(334.2095, 1471.925) 19 352.2246 352.2246@1.17733 - 692.519@1.172108 1.172108 (691.5126, 3962.5076)(692.5168, 2007.3638)(693.51953, 1094.5349) 11 692.519 692.519@1.172108 - 278.151@1.1739726 1.1739726 (313.1197, 796.63)(277.14435, 11101.324)(278.14734, 4210.4375)(279.1523, 4011.84)(259.1328, 1252.6566) 18 278.151 278.151@1.1739726 - 1,11-Undecanedicarboxylic acid 1.1688803 1,11-Undecanedicarboxylic acid [ C13 H24 O4, mfg=86.33, db=86.33, overall=86.33, CAS ID=505-52-2, Lipid ID=LMFA01170014, HMP ID=HMDB02327, METLIN ID=6622 ] 505-52-2 (523.3046, 744.07)(487.32755, 1796.1066)(243.16019, 17309.482)(244.16359, 2612.2212)(245.1572, 993.12)(225.14882, 2244.49)(226.1475, 979.21) 37 244.1674 1,11-Undecanedicarboxylic acid HMDB02327 - LMFA01170014 2-Hydroxymyristic Acid 1.1699609 2-Hydroxymyristic Acid [ C14 H28 O3, mfg=78.80, db=78.77, overall=78.78, CAS ID=2507-55-3, HMP ID=HMDB02261, METLIN ID=6579 ] 2507-55-3 (243.19536, 8890.501)(244.19925, 1653.2039) 37 244.2033 2-Hydroxymyristic Acid HMDB02261 - C24 H28 Cl2 N O3 1.1616752 [ C24 H28 Cl2 N O3, mfg=67.48, overall=67.48 ] (447.1361, 3562.0376)(448.1377, 1335.4464)(449.1393, 3035.821)(450.1391, 1244.6975)(429.12753, 1980.1472)(430.13135, 1009.54755)(431.1323, 2467.4849)(432.1379, 630.72)(433.1447, 870.44) 25 448.1435 C24 H28 Cl2 N O3 - 474.1469@1.1338139 1.1338139 (509.11285, 1038.614)(510.1208, 801.41)(473.1386, 2456.8594)(474.13867, 1039.7411)(475.1412, 975.38007) 14 474.1469 474.1469@1.1338139 - 206.0942@1.1612014 1.1612014 (205.08691, 3086.5293)(206.09036, 844.5221) 12 206.0942 206.0942@1.1612014 - 374.2083@1.1691821 1.1691821 (747.40234, 629.70996)(409.17792, 1461.9442)(410.1707, 488.69)(373.20047, 6817.6377)(374.20435, 1945.1807)(375.1848, 1954.47)(355.18713, 4258.65)(356.18546, 1792.25)(357.1941, 4338.52) 18 374.2083 374.2083@1.1691821 - Nigakilactone B 1.1701047 C17013 Nigakilactone B [ C22 H32 O6, mfg=77.94, db=77.71, overall=77.82, CAS ID=24148-77-4, KEGG ID=C17013, METLIN ID=71502 ] 24148-77-4 (427.18903, 1328.4299)(391.21207, 7763.427)(392.2155, 2252.5486)(373.2009, 5111.5947)(374.20444, 1663.6034) 16 392.2195 Nigakilactone B - 15-keto-PGE2 1.1754178 C04707 15-keto-PGE2 [ C20 H30 O5, mfg=78.85, db=78.68, overall=78.77, Lipid ID=LMFA03010030, KEGG ID=C04707, METLIN ID=36107 ] (385.17746, 2506.4277)(386.18137, 1442.301)(387.18445, 3028.5168)(388.1883, 758.45)(349.20187, 12008.086)(350.2052, 3279.316)(331.19116, 2937.9849)(332.19226, 877.82996) 25 350.2089 15-keto-PGE2 - LMFA03010030 128.0472@1.1706789 1.1706789 (255.0865, 1136.4033)(127.04002, 2274.698)(128.035, 233.15) 5 128.0472 128.0472@1.1706789 - 164.1199@1.158488 1.158488 (163.11255, 2428.642) 14 164.1199 164.1199@1.158488 - 6-keto-n-caprylic acid 1.1644487 6-keto-n-caprylic acid [ C8 H14 O3, mfg=70.38, db=45.01, overall=57.70, Lipid ID=LMFA01060020, METLIN ID=35715 ] (315.1827, 5412.09)(316.1862, 1326.82)(157.08678, 5446.8364)(158.09029, 1264.2733)(159.0819, 1357.14)(139.0759, 2298.48) 23 158.094 6-keto-n-caprylic acid - LMFA01060020 504.1347@1.1498592 1.1498592 (503.12695, 2181.3784)(504.1266, 896.8678)(505.1317, 2087.0413)(506.12726, 1124.515)(485.11548, 1223.4401) 12 504.1347 504.1347@1.1498592 - Dodecanedioic acid 1.1756431 C02678 Dodecanedioic acid [ C12 H22 O4, mfg=76.39, db=76.40, overall=76.39, CAS ID=693-23-2, Lipid ID=LMFA01170009, KEGG ID=C02678, HMP ID=HMDB00623, METLIN ID=5596 ] 693-23-2 (229.1445, 12116.757)(230.14781, 1781.7012)(231.14035, 1032.99) 36 230.1518 Dodecanedioic acid HMDB00623 - LMFA01170009 C19 H36 S3 1.2121066 [ C19 H36 S3, mfg=87.32, overall=87.32 ] (359.19077, 5902.3467)(360.19287, 1648.1963)(361.18713, 1381.9767) 22 360.1963 C19 H36 S3 - 432.1374@1.1923221 1.1923221 (431.13562, 1362.8334)(432.1363, 704.96) 3 432.1374 432.1374@1.1923221 - 348.1557@1.175 1.175 (347.1484, 991.53) 1 348.1557 348.1557@1.175 - 3-oxo-tetradecanoic acid 1.1754184 3-oxo-tetradecanoic acid [ C14 H26 O3, mfg=86.51, db=86.50, overall=86.51, Lipid ID=LMFA01060099, HMP ID=HMDB10730, METLIN ID=74737 ] (483.3654, 1845.348)(241.18077, 63421.01)(242.18393, 10269.472) 37 242.1882 3-oxo-tetradecanoic acid HMDB10730 - LMFA01060099 C14 H24 O3 1.1791067 [ C14 H24 O3, mfg=85.90, overall=85.90 ] (479.3359, 1289.48)(239.16515, 36386.72)(240.16843, 6256.2466) 36 240.1723 C14 H24 O3 - 434.1533@1.1470023 1.1470023 (469.12213, 1571.425)(470.1243, 759.26)(433.1445, 1309.4833)(434.1399, 539.91) 3 434.1533 434.1533@1.1470023 - 260.1043@1.1791687 1.1791687 (259.0978, 1830.6838) 8 260.1043 260.1043@1.1791687 - C7 H21 Cl N7 O2 1.1722763 [ C7 H21 Cl N7 O2, mfg=64.01, overall=64.01 ] (269.13892, 4765.482)(270.14157, 1185.6288)(271.1274, 1233.0) 23 270.1459 C7 H21 Cl N7 O2 - 414.0846@1.084922 1.084922 (413.07578, 1840.6979)(414.0864, 890.35)(415.0745, 2101.02) 10 414.0846 414.0846@1.084922 - 320.1608@1.1929984 1.1929984 (319.15375, 2260.8665)(320.15656, 918.83496) 3 320.1608 320.1608@1.1929984 - 220.1098@1.1802721 1.1802721 (475.1925, 1838.2)(476.1908, 757.3)(219.10233, 3537.5298)(220.10434, 922.74805) 9 220.1098 220.1098@1.1802721 - ?17-6-keto PGF1? 1.1784481 ?17-6-keto PGF1? [ C20 H32 O6, mfg=81.61, db=81.46, overall=81.54, CAS ID=68324-95-8, Lipid ID=LMFA03010149, METLIN ID=36198 ] 68324-95-8 (735.4259, 881.82)(403.1852, 3125.98)(404.1892, 1471.41)(405.1915, 3734.78)(367.21262, 7224.688)(368.21542, 1799.1191) 12 368.2195 ?17-6-keto PGF1? - LMFA03010149 212.1047@1.1599889 1.1599889 (459.1787, 1781.14)(423.20215, 3369.5867)(424.2083, 1407.17)(211.09724, 2973.3606)(212.09978, 686.53)(193.0871, 3793.13) 13 212.1047 212.1047@1.1599889 - 377.2283@1.1995878 1.1995878 (412.1948, 1144.24)(376.22015, 2235.705) 2 377.2283 377.2283@1.1995878 - 3-butyrl propionic acid 1.1772108 3-butyrl propionic acid [ C7 H12 O3, mfg=47.58, db=47.58, overall=47.58, Lipid ID=LMFA01060013, METLIN ID=35708 ] (287.1557, 682.84)(143.07129, 1669.6439)(125.0603, 1293.54) 10 144.0781 3-butyrl propionic acid - LMFA01060013 408.1505@1.1829165 1.1829165 (407.14395, 2769.83)(408.1489, 916.37195)(409.1416, 3146.47)(410.1585, 535.21) 11 408.1505 408.1505@1.1829165 - 184.073@1.1818357 1.1818357 (403.11462, 1538.4166)(404.1066, 702.88)(405.1203, 1294.15)(367.1349, 776.42)(183.06606, 4403.53)(184.0695, 1020.1357)(165.05527, 15743.36)(166.0576, 2170.6274) 18 184.073 184.073@1.1818357 - 9-hydroperoxy-12,13-epoxy-10-octadecenoic acid 1.1466906 9-hydroperoxy-12,13-epoxy-10-octadecenoic acid [ C18 H32 O5, mfg=86.06, db=85.35, overall=85.71, METLIN ID=35353 ] (655.44214, 9830.116)(656.4458, 4019.614)(657.4541, 2973.603)(658.4528, 620.58)(363.1953, 17974.85)(364.1987, 3730.93)(365.1937, 7024.6)(327.21774, 21953.705)(328.22162, 4754.5986)(309.20706, 86401.08)(310.2105, 17811.059) 24 328.2248 9-hydroperoxy-12,13-epoxy-10-octadecenoic acid - 166.1353@1.1920233 1.1920233 (165.12701, 1644.985) 2 166.1353 166.1353@1.1920233 - C40 H68 O6 1.1851808 [ C40 H68 O6, mfg=89.60, overall=89.60 ] (1287.9932, 2222.855)(1288.9949, 2382.94)(1289.9976, 1576.74)(679.469, 1989.9049)(680.4731, 1173.3267)(681.472, 1232.2562)(682.4793, 756.87)(643.4932, 20165.426)(644.49677, 8932.146)(645.5038, 3329.1338)(646.5108, 963.408) 27 644.5006 C40 H68 O6 - 234.0502@1.1819929 1.1819929 (233.0433, 2216.575) 2 234.0502 234.0502@1.1819929 - 138.0318@1.1884044 1.1884044 (137.02443, 6838.75)(138.01991, 2149.99) 11 138.0318 138.0318@1.1884044 - 2,4,6-octatrienal - 1.1827954 1.1827954 2,4,6-octatrienal [ C8 H10 O, mfg=49.12, db=49.15, overall=49.13, Lipid ID=LMFA06000036, METLIN ID=36556 ] (121.06525, 5300.4375)(122.06486, 1035.2666) 8 122.0722 2,4,6-octatrienal - 1.1827954 - LMFA06000036 391.2182@1.1750914 1.1750914 (426.1896, 2590.06)(427.1908, 1189.37)(428.19, 1778.52)(390.21146, 3969.7773)(391.2131, 3126.2)(392.2159, 1251.99) 8 391.2182 391.2182@1.1750914 - C42 H74 O3 S2 1.184956 [ C42 H74 O3 S2, mfg=82.38, overall=82.38 ] (689.49884, 10902.336)(690.50214, 5315.3853)(691.5107, 2761.5012) 25 690.5063 C42 H74 O3 S2 - 366.2034@1.1876618 1.1876618 (731.3924, 882.46)(401.1737, 1420.06)(365.1965, 4719.992)(366.19962, 1245.9) 14 366.2034 366.2034@1.1876618 - 502.1977@1.1944066 1.1944066 (501.19522, 1268.205)(502.19647, 829.005) 6 502.1977 502.1977@1.1944066 - 296.1614@1.1578096 1.1578096 (627.2949, 1169.14)(628.3012, 673.72)(629.3065, 1607.03)(630.3083, 712.62)(631.3039, 1311.19)(295.1543, 2849.9653)(296.15665, 797.2708)(297.15375, 4640.295)(298.1567, 523.81)(277.14368, 3634.0566)(278.1469, 852.02) 21 296.1614 296.1614@1.1578096 - Homoveratric acid 1.1758742 Homoveratric acid [ C10 H12 O4, mfg=46.02, db=47.98, overall=47.00, CAS ID=93-40-3, HMP ID=HMDB00434, METLIN ID=24093 ] 93-40-3 (195.06584, 4584.227)(196.06636, 1309.6875)(177.05627, 1353.7899) 13 196.0737 Homoveratric acid HMDB00434 - Jasmonic acid 1.188357 C08491 Jasmonic acid [ C12 H18 O3, mfg=47.37, db=86.44, overall=66.91, CAS ID=6894-38-8, Lipid ID=LMFA02020001, KEGG ID=C08491, METLIN ID=3345 ] 6894-38-8 (455.2683, 929.28)(227.12877, 20794.982)(228.13197, 3419.4192)(209.11809, 28411.117)(210.12135, 4107.3887) 30 228.1361 Jasmonic acid - LMFA02020001 94.0417@1.1889433 1.1889433 (93.03426, 6554.1953)(94.0301, 1759.31) 15 94.0417 94.0417@1.1889433 - 235.1211@1.1849984 1.1849984 (234.1139, 2244.2998) 6 235.1211 235.1211@1.1849984 - 231.0644@1.190501 1.190501 (461.11545, 992.71497)(230.0569, 2356.965) 6 231.0644 231.0644@1.190501 - 384.2138@1.1926694 1.1926694 (383.20496, 5460.7134)(384.2089, 2093.2651) 3 384.2138 384.2138@1.1926694 - beta-hydroxylauric acid 1.1912678 beta-hydroxylauric acid [ C12 H24 O3, mfg=77.10, db=77.10, overall=77.10, Lipid ID=LMFA01050037, HMP ID=HMDB00387, METLIN ID=74493 ] (467.3119, 1466.05)(215.16495, 8784.193)(216.16843, 1733.8531)(217.1696, 1079.93) 30 216.1725 beta-hydroxylauric acid HMDB00387 - LMFA01050037 o-Coumaric acid 1.1895788 C01772 o-Coumaric acid [ C9 H8 O3, mfg=75.08, db=75.07, overall=75.08, CAS ID=583-17-5, KEGG ID=C01772, METLIN ID=306 ] 583-17-5 (163.0398, 12721.269)(164.0414, 1842.7689) 22 164.0469 o-Coumaric acid - 196.1098@1.1668098 1.1668098 (427.18817, 1720.6599)(428.1915, 1929.58)(429.1951, 5279.75)(430.2003, 1664.79)(431.201, 1211.15)(391.2122, 4905.6655)(392.2153, 1467.9755)(195.10245, 3677.8813)(196.10483, 919.0501) 20 196.1098 196.1098@1.1668098 - 156.1148@1.1890906 1.1890906 (311.2222, 11851.92)(155.1075, 7810.801)(156.11098, 1390.7822)(137.09712, 2689.6519) 19 156.1148 156.1148@1.1890906 - C18 H34 O6 1.194986 [ C18 H34 O6, mfg=95.08, overall=95.08 ] (691.4621, 4362.135)(692.467, 2406.78)(693.4647, 904.85)(381.20215, 8343.187)(382.20303, 2115.74)(383.2047, 5941.7734)(384.20496, 1916.55)(385.2222, 3477.81)(345.22787, 31094.92)(346.23135, 6788.0317)(347.2319, 2045.5236) 27 346.235 C18 H34 O6 - 402.1734@1.194 1.194 (401.1661, 966.92) 1 402.1734 402.1734@1.194 - 136.0885@1.2470663 1.2470663 (135.08138, 4123.395)(136.08305, 866.0229) 13 136.0885 136.0885@1.2470663 - 264.172@1.1995695 1.1995695 (263.16516, 1736.532)(264.1678, 1060.92) 5 264.172 264.172@1.1995695 - MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0) 1.1997329 MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0) [ C27 H42 O4, mfg=63.59, db=63.59, overall=63.59, HMP ID=HMDB11590, METLIN ID=62372 ] (465.27713, 957.69336)(429.30014, 6496.6226)(430.30527, 2213.0693)(431.31253, 1555.6355) 37 430.3075 MG(24:6(6Z,9Z,12Z,15Z,18Z,21Z)/0:0/0:0) HMDB11590 - 202.1559@1.1981233 1.1981233 (201.14774, 2711.1702)(202.1509, 801.71)(183.1386, 2463.94) 5 202.1559 202.1559@1.1981233 - C22 H39 N8 1.1978914 [ C22 H39 N8, mfg=64.74, overall=64.74 ] (450.29712, 981.2067)(414.32156, 2802.8245)(415.3246, 1156.121) 30 415.329 C22 H39 N8 - 294.2187@1.1808217 1.1808217 (293.21127, 68803.484)(294.2146, 14843.157) 14 294.2187 294.2187@1.1808217 - MID42332:(22R)-1?,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-20-epivitamin D3 / (22R)-1?,22, 1.2011917 MID42332:(22R)-1?,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-20-epivitamin D3 / (22R)-1?,22, [ C29 H44 O4, mfg=42.63, db=60.42, overall=51.52, Lipid ID=LMST03020401, METLIN ID=42332 ] (491.29178, 1073.7899)(455.31607, 18711.996)(456.31943, 6136.383)(457.3301, 6885.32) 24 456.3233 MID42332:(22R)-1?,22,25-trihydroxy-26,27-dimethyl-23,24-tetradehydro-20-epivitamin D3 / (22R)-1?,22, - LMST03020401 1?,25-dihydroxy-11?-[(1R)-oxiranyl]vitamin D3 / 1?,25-dihydroxy-11?-[(1R)-oxiranyl]cholecalciferol 1.2036616 1?,25-dihydroxy-11?-[(1R)-oxiranyl]vitamin D3 / 1?,25-dihydroxy-11?-[(1R)-oxiranyl]cholecalciferol [ C29 H46 O4, mfg=75.10, db=75.10, overall=75.10, Lipid ID=LMST03020411, METLIN ID=42341 ] (457.33102, 9825.346)(458.33456, 3398.9602)(459.3311, 1303.8108) 22 458.3382 1?,25-dihydroxy-11?-[(1R)-oxiranyl]vitamin D3 / 1?,25-dihydroxy-11?-[(1R)-oxiranyl]cholecalciferol - LMST03020411 224.1029@1.2063768 1.2063768 (223.0962, 4853.4224)(224.09866, 1084.1428)(205.0864, 2264.69)(206.0846, 556.27) 16 224.1029 224.1029@1.2063768 - C13 H20 O4 1.1266776 [ C13 H20 O4, mfg=67.58, overall=67.58 ] (479.2687, 584.72)(239.12851, 3810.3071)(240.13121, 949.2061)(221.1178, 3423.8848) 29 240.1354 C13 H20 O4 - Hymenoxon 1.1937623 C09482 Hymenoxon [ C15 H22 O5, mfg=71.14, db=71.05, overall=71.10, CAS ID=57377-32-9, KEGG ID=C09482, METLIN ID=67736 ] 57377-32-9 (317.1135, 1940.51)(281.13876, 5527.568)(282.1421, 1400.7233)(263.12872, 2691.1736)(264.1283, 801.91) 24 282.146 Hymenoxon - 212.1408@1.2043482 1.2043482 (211.13364, 3948.034)(212.13623, 999.05145)(193.1223, 1501.74) 15 212.1408 212.1408@1.2043482 - 2-oxo capric acid 1.2034925 C13945 2-oxo capric acid [ C10 H18 O3, mfg=62.20, db=62.19, overall=62.19, Lipid ID=LMFA01060001, KEGG ID=C13945, METLIN ID=35701 ] (371.24188, 1344.985)(185.11826, 2941.589)(186.12125, 781.33856) 28 186.1255 2-oxo capric acid - LMFA01060001 424.2098@1.1583562 1.1583562 (423.2011, 3358.5625)(424.2076, 1295.5634) 4 424.2098 424.2098@1.1583562 - 330.2751@1.222 1.222 (329.2678, 1554.19) 1 330.2751 330.2751@1.222 - 158.0942@1.2172896 1.2172896 (315.1843, 866.3)(157.08685, 5251.2246)(158.09, 1104.8) 4 158.0942 158.0942@1.2172896 - 4-Quinolinecarboxylic acid 1.221552 C06414 4-Quinolinecarboxylic acid [ C10 H7 N O2, mfg=68.43, db=68.41, overall=68.42, CAS ID=486-74-8, KEGG ID=C06414, METLIN ID=66397 ] 486-74-8 (172.04031, 6760.1763)(173.04416, 1460.4899) 25 173.0477 4-Quinolinecarboxylic acid - 435.0337@1.2285694 1.2285694 (434.02588, 1598.376) 5 435.0337 435.0337@1.2285694 - 451.9624@1.2294195 1.2294195 (450.9549, 1308.56) 2 451.9624 451.9624@1.2294195 - 234.1601@1.186322 1.186322 (467.31348, 1543.8799)(269.1353, 682.52)(233.15433, 1081.2125) 4 234.1601 234.1601@1.186322 - C24 H52 N3 O2 S2 1.2304792 [ C24 H52 N3 O2 S2, mfg=94.24, overall=94.24 ] (477.34244, 5288.2754)(478.34528, 1711.8315)(479.3429, 880.4031) 37 478.3502 C24 H52 N3 O2 S2 - 127.9119@1.2374059 1.2374059 (126.904724, 13865.872) 4 127.9119 127.9119@1.2374059 - 432.2152@1.2280995 1.2280995 (431.20828, 3236.11)(432.21597, 1715.4231)(433.2123, 1344.26) 14 432.2152 432.2152@1.2280995 - C14 H26 Cl2 N7 O4 1.1790171 [ C14 H26 Cl2 N7 O4, mfg=71.22, overall=35.61 ] (461.1213, 905.26)(425.1353, 3732.7026)(426.13864, 1170.4717)(427.13086, 4100.0713)(428.13464, 1183.2367) 17 426.1408 C14 H26 Cl2 N7 O4 - Isodomedin - 1.2324258 1.2324258 C09115 Isodomedin [ C22 H32 O6, mfg=95.40, db=95.40, overall=95.40, CAS ID=39388-61-9, KEGG ID=C09115, METLIN ID=67439 ] 39388-61-9 (427.18787, 1061.35)(391.2122, 44621.04)(392.21652, 11587.142)(393.22174, 2691.6091)(394.22806, 991.68) 34 392.2196 Isodomedin - 1.2324258 - Tetradecanedioic acid - 1.2295798 1.2295798 C11002 Tetradecanedioic acid [ C14 H26 O4, mfg=88.64, db=88.64, overall=88.64, CAS ID=821-38-5, Lipid ID=LMFA01170018, KEGG ID=C11002, HMP ID=HMDB00872, METLIN ID=5833 ] 821-38-5 (293.1508, 1570.49)(257.17575, 29242.268)(258.17917, 4945.9053)(259.18494, 2120.6763) 33 258.183 Tetradecanedioic acid - 1.2295798 HMDB00872 - LMFA01170018 C22 H27 Cl N4 1.2226478 [ C22 H27 Cl N4, mfg=81.71, overall=40.85 ] (381.1846, 6982.8027)(382.1873, 2042.4111)(383.1854, 3178.0876)(384.1871, 1448.84) 24 382.1912 C22 H27 Cl N4 - C25 H25 N6 1.231688 [ C25 H25 N6, mfg=60.78, overall=60.78 ] (444.1877, 1008.48)(408.20444, 3461.4758)(409.21207, 1350.3622) 18 409.2114 C25 H25 N6 - Cornudentanone 1.2156321 C10320 Cornudentanone [ C22 H34 O5, mfg=65.18, db=64.99, overall=65.09, CAS ID=110979-06-1, KEGG ID=C10320, METLIN ID=68243 ] 110979-06-1 (413.2115, 938.24)(377.232, 3449.2888)(378.23596, 1218.5267) 28 378.2398 Cornudentanone - C30 H40 N4 O 1.231769 [ C30 H40 N4 O, mfg=69.65, overall=69.65 ] (507.28854, 820.52)(471.3112, 6022.6494)(472.31836, 2232.9263) 20 472.3183 C30 H40 N4 O - C39 H72 N3 S2 1.2370536 [ C39 H72 N3 S2, mfg=83.15, overall=83.15 ] (681.4834, 693.27)(645.5089, 4293.9995)(646.5124, 2172.9348)(647.515, 1186.33) 31 646.5166 C39 H72 N3 S2 - 509.0524@1.2334596 1.2334596 (508.04565, 1667.097) 7 509.0524 509.0524@1.2334596 - 206.094@1.1889169 1.1889169 (205.0866, 1956.1566) 3 206.094 206.094@1.1889169 - 168.0781@1.1758947 1.1758947 (371.12634, 998.065)(372.1246, 673.8)(373.1227, 1226.69)(335.1473, 1931.54)(336.1451, 999.98)(167.071, 3403.8398)(168.07396, 929.49835) 11 168.0781 168.0781@1.1758947 - PGF2? 1.2394578 C00639 PGF2? [ C20 H34 O5, mfg=83.24, db=75.66, overall=79.45, CAS ID=551-11-1, Lipid ID=LMFA03010002, KEGG ID=C00639, METLIN ID=36085 ] 551-11-1 (353.2325, 7790.922)(354.23538, 2255.1255)(355.24234, 1053.7101)(335.22223, 4387.005)(336.226, 1035.6) 28 354.2397 PGF2? - LMFA03010002 Carboxyprimaquine 1.3665445 Carboxyprimaquine [ C15 H18 N2 O3, mfg=47.53, db=70.80, overall=59.16, CAS ID=77229-68-6, METLIN ID=2082 ] 77229-68-6 (309.10098, 4385.9185)(310.10446, 931.3067)(311.10156, 778.928) 23 310.1084 Carboxyprimaquine - 406.1987@1.1932253 1.1932253 (441.1682, 1436.49)(405.19113, 4977.6963)(406.1971, 1776.1575) 10 406.1987 406.1987@1.1932253 - 4-hydroxy-2-oxo-Heptanedioic acid 1.2411244 C05601 4-hydroxy-2-oxo-Heptanedioic acid [ C7 H10 O6, mfg=47.34, db=69.15, overall=58.25, KEGG ID=C05601, METLIN ID=35998 ] (225.01689, 6193.585)(226.01671, 1051.1733)(227.0149, 1610.84) 15 226.0243 4-hydroxy-2-oxo-Heptanedioic acid - 18-acetoxy-1?,25-dihydroxyvitamin D3 / 18-acetoxy-1?,25-dihydroxycholecalciferol 1.2386568 18-acetoxy-1?,25-dihydroxyvitamin D3 / 18-acetoxy-1?,25-dihydroxycholecalciferol [ C29 H46 O5, mfg=72.68, db=72.67, overall=72.68, Lipid ID=LMST03020414, METLIN ID=42343 ] (473.32635, 4834.3813)(474.3318, 1767.6968)(475.32968, 936.86) 23 474.3339 18-acetoxy-1?,25-dihydroxyvitamin D3 / 18-acetoxy-1?,25-dihydroxycholecalciferol - LMST03020414 3?,7?-Dihydroxy-5?-cholestanate - 1.2261018 1.2261018 C04554 3?,7?-Dihydroxy-5?-cholestanate [ C27 H46 O4, mfg=59.31, db=59.11, overall=59.21, CAS ID=, KEGG ID=C04554, METLIN ID=63323 ] (433.3307, 2238.1187)(434.3342, 999.98413) 27 434.3385 3?,7?-Dihydroxy-5?-cholestanate - 1.2261018 - 448.2683@1.2166321 1.2166321 (447.26068, 2126.8726)(448.26016, 841.31006)(449.254, 1765.1367) 4 448.2683 448.2683@1.2166321 - 450.3289@1.2473185 1.2473185 (449.31818, 1934.7058)(450.32593, 1128.48) 10 450.3289 450.3289@1.2473185 - 228.1@1.2284759 1.2284759 (491.16846, 2378.255)(492.1653, 911.35)(493.1705, 1157.88)(227.09259, 1939.312)(228.09445, 724.695)(209.0821, 3887.65)(210.0803, 964.05) 9 228.1 228.1@1.2284759 - Asiatic acid 1.2378591 C08617 Asiatic acid [ C30 H48 O5, mfg=68.84, db=68.83, overall=68.83, CAS ID=464-92-6, KEGG ID=C08617, METLIN ID=67079 ] 464-92-6 (487.3419, 5022.118)(488.34668, 2292.8145)(489.3459, 1330.61)(469.3278, 3383.89)(470.3328, 1296.65) 21 488.3498 Asiatic acid - C21 H45 N4 O4 1.2492151 [ C21 H45 N4 O4, mfg=88.99, overall=88.99 ] (416.33743, 7031.1143)(417.34067, 1899.4865)(418.341, 707.59) 28 417.3449 C21 H45 N4 O4 - 440.2348@1.249 1.249 (439.2275, 1519.25)(440.2322, 870.41) 1 440.2348 440.2348@1.249 - 415.2202@1.2828956 1.2828956 (414.21164, 1863.68)(415.21158, 1001.02606) 8 415.2202 415.2202@1.2828956 - 438.2379@1.2500632 1.2500632 (437.22983, 3202.8877)(438.23856, 969.67334)(439.22852, 1775.5902) 4 438.2379 438.2379@1.2500632 - 9-hydroperoxy-12,13-epoxy-10-octadecenoic acid - 1.2004614 1.2004614 9-hydroperoxy-12,13-epoxy-10-octadecenoic acid [ C18 H32 O5, mfg=85.30, db=85.30, overall=85.30, METLIN ID=35353 ] (655.4427, 658.96)(363.1909, 4261.5864)(364.19202, 1101.4933)(365.19547, 3241.83)(366.1991, 1372.21)(327.21722, 39542.477)(328.22058, 8984.098)(329.2307, 3056.41)(309.2069, 695.06) 13 328.2247 9-hydroperoxy-12,13-epoxy-10-octadecenoic acid - 1.2004614 - 306.0413@1.2486635 1.2486635 (305.03363, 2229.694) 5 306.0413 306.0413@1.2486635 - 388.1982@1.2439847 1.2439847 (387.19016, 3122.0798)(388.1936, 1197.9191)(389.19534, 4547.8)(390.2008, 859.34) 13 388.1982 388.1982@1.2439847 - 9S,10S,11R-trihydroxy-12Z-octadecenoic acid 1.2519901 9S,10S,11R-trihydroxy-12Z-octadecenoic acid [ C18 H34 O5, mfg=98.26, db=98.26, overall=98.26, METLIN ID=36018 ] (659.479, 845.14)(365.2079, 4511.928)(366.21048, 1731.2247)(367.21124, 4113.902)(368.2172, 959.855)(329.2332, 52025.605)(330.2365, 10771.729)(331.2405, 2583.5586)(332.2421, 637.98)(311.2193, 1356.18) 32 330.2401 9S,10S,11R-trihydroxy-12Z-octadecenoic acid - 387.2434@1.2525859 1.2525859 (386.23676, 6036.438)(387.2437, 2197.537) 15 387.2434 387.2434@1.2525859 - 7?,12?-Dihydroxy-5?-cholan-24-oic Acid 1.2110813 7?,12?-Dihydroxy-5?-cholan-24-oic Acid [ C24 H40 O4, mfg=75.92, db=75.92, overall=75.92, METLIN ID=42656 ] (783.578, 2180.91)(784.5789, 1214.98)(427.261, 1955.3259)(428.2634, 1048.325)(429.2597, 1443.68)(391.28427, 10489.402)(392.28738, 2985.1687)(393.29166, 1772.6034) 30 392.2921 7?,12?-Dihydroxy-5?-cholan-24-oic Acid - 280.1308@1.1869822 1.1869822 (315.10095, 1614.9199)(279.12347, 3195.163)(280.12552, 1033.1001)(261.1146, 2153.16)(262.1127, 770.7) 9 280.1308 280.1308@1.1869822 - Dihydrojasmonic Acid, Methyl Ester - 1.2360836 1.2360836 Dihydrojasmonic Acid, Methyl Ester [ C13 H22 O3, db=49.76, overall=24.88, CAS ID=24851-98-7, METLIN ID=43916 ] 24851-98-7 (451.2982, 715.54)(225.14938, 2338.0293)(226.14984, 763.995) 17 226.1568 Dihydrojasmonic Acid, Methyl Ester - 1.2360836 - 254.1518@1.1805396 1.1805396 (507.2942, 846.27)(253.14424, 12629.89)(254.14781, 3126.9958)(235.1349, 2041.475) 12 254.1518 254.1518@1.1805396 - 763.5409@1.2592204 1.2592204 (762.5338, 2843.8591)(763.5371, 1525.6517)(764.5479, 3525.663)(765.5528, 949.69) 13 763.5409 763.5409@1.2592204 - C48 H67 N2 O4 1.2566049 [ C48 H67 N2 O4, mfg=47.62, overall=23.81 ] (752.5128, 2386.7432)(753.51654, 1398.1292)(734.5028, 2824.9097)(735.50574, 1617.6863)(736.5171, 2954.843)(737.5217, 2289.83) 13 753.52 C48 H67 N2 O4 - 779.5358@1.2566946 1.2566946 (778.5288, 4370.796)(779.5322, 2307.2056)(780.5434, 3580.6165)(781.5472, 2103.96)(760.5179, 1418.53) 7 779.5358 779.5358@1.2566946 - C12 H26 O3 S 1.2579083 [ C12 H26 O3 S, mfg=72.13, overall=72.13 ] (249.15276, 8409.931)(250.15497, 1546.7206)(251.1551, 1451.81) 26 250.1601 C12 H26 O3 S - 433.3392@1.2591977 1.2591977 (432.33194, 2415.4329)(433.33035, 3036.6)(434.3318, 1004.71)(414.32153, 1802.208)(415.3221, 1030.27) 11 433.3392 433.3392@1.2591977 - C13 H25 N O3 1.2461878 [ C13 H25 N O3, mfg=98.96, overall=98.96 ] (485.3599, 3550.15)(486.3659, 1388.08)(487.3454, 824.67)(278.1526, 1540.2612)(279.1609, 715.33)(280.1515, 916.46)(242.17647, 116792.6)(243.17967, 19116.826)(244.18205, 2185.514)(224.1661, 2019.88) 24 243.1837 C13 H25 N O3 - 765.5563@1.2604896 1.2604896 (764.54895, 6180.864)(765.5526, 3210.2856)(766.55206, 1611.3801) 13 765.5563 765.5563@1.2604896 - 766.5596@1.2603183 1.2603183 (765.553, 3416.266)(766.5538, 1457.3379) 10 766.5596 766.5596@1.2603183 - N4-Phosphoagmatine 1.2385699 C02726 N4-Phosphoagmatine [ C5 H15 N4 O3 P, db=54.76, overall=27.38, KEGG ID=C02726, METLIN ID=65821 ] (455.14066, 1215.215)(419.1674, 1101.1)(209.08029, 3582.277)(210.08142, 1062.3134) 25 210.0872 N4-Phosphoagmatine - 236.0797@1.2644466 1.2644466 (235.07268, 3691.7468)(236.0733, 781.7933) 12 236.0797 236.0797@1.2644466 - 737.5248@1.2605135 1.2605135 (736.51764, 5581.0356)(737.52106, 3084.44)(738.5215, 2153.28) 13 737.5248 737.5248@1.2605135 - Methyl N-(a-methylbutyryl)glycine 1.2627705 C08261 Methyl N-(a-methylbutyryl)glycine [ C9 H16 O4, mfg=96.46, db=96.46, overall=96.46, CAS ID=123-99-9, KEGG ID=C08261, HMP ID=HMDB00784, METLIN ID=5750 ] 123-99-9 (375.2058, 1042.1)(187.0976, 29076.297)(188.10101, 3174.5525)(189.09947, 1071.2246)(169.0867, 945.52) 36 188.1047 Methyl N-(a-methylbutyryl)glycine HMDB00784 - 608.4284@1.2705842 1.2705842 (607.42084, 1228.5967)(608.4245, 1274.53) 3 608.4284 608.4284@1.2705842 - C43 H46 N2 S2 1.281399 [ C43 H46 N2 S2, mfg=83.16, overall=83.16 ] (653.30054, 2964.8223)(654.3042, 1345.6678)(655.3108, 635.675) 29 654.3084 C43 H46 N2 S2 - 197.9176@1.2659135 1.2659135 (196.91046, 25446.248)(197.91531, 1222.997) 11 197.9176 197.9176@1.2659135 - m-Cresol 1.2975398 C01467 m-Cresol [ C7 H8 O, mfg=50.83, db=50.85, overall=50.84, CAS ID=, KEGG ID=C01467, METLIN ID=43247 ] (107.050255, 6528.804)(108.04729, 1231.5001) 28 108.0576 m-Cresol - 221.0686@1.2871852 1.2871852 (220.0613, 2016.72) 2 221.0686 221.0686@1.2871852 - Ethyl (R)-3-hydroxyhexanoate 1.3056948 C03864 Ethyl (R)-3-hydroxyhexanoate [ C8 H16 O3, mfg=71.77, db=71.75, overall=71.76, KEGG ID=C03864, METLIN ID=66069 ] (159.10258, 6784.533)(160.10588, 1192.3391)(141.0919, 865.67) 30 160.1098 Ethyl (R)-3-hydroxyhexanoate - 3,4-Dihydroxybenzylamine 1.3006434 3,4-Dihydroxybenzylamine [ C7 H9 N O2, mfg=73.43, db=73.43, overall=73.43, CAS ID=37491-68-2, KEGG ID=, HMP ID=HMDB12153, METLIN ID=62817 ] 37491-68-2 (138.05588, 9733.707)(139.05695, 1691.8588)(140.0608, 559.93) 32 139.0631 3,4-Dihydroxybenzylamine HMDB12153 - 352.2249@1.2693592 1.2693592 (387.1925, 1843.645)(351.21765, 2142.085)(352.2217, 1251.53) 4 352.2249 352.2249@1.2693592 - 196.0719@1.3171651 1.3171651 (195.06433, 2405.3923) 8 196.0719 196.0719@1.3171651 - Dimethyl adipate 1.317512 C14570 Dimethyl adipate [ C8 H14 O4, mfg=88.57, db=88.57, overall=88.57, CAS ID=627-93-0, KEGG ID=C14570, METLIN ID=70165 ] 627-93-0 (173.082, 13149.219)(174.08508, 1370.9891)(175.08376, 803.825)(155.07118, 6569.933)(156.07445, 1493.2968) 36 174.0893 Dimethyl adipate - C12 H23 N O3 1.335929 [ C12 H23 N O3, mfg=84.82, overall=84.82 ] (228.16054, 13386.933)(229.16333, 2177.1882) 24 229.1678 C12 H23 N O3 - 9S,12S,13S-trihydroxy-10E-octadecenoic acid - 1.3309315 1.3309315 C14833 9S,12S,13S-trihydroxy-10E-octadecenoic acid [ C18 H34 O5, mfg=97.88, db=97.88, overall=97.88, KEGG ID=C14833, METLIN ID=36021 ] (365.20758, 3115.4324)(366.20993, 852.08997)(367.2114, 3647.08)(329.23312, 21668.873)(330.23648, 4277.691)(331.24008, 1145.777) 29 330.2404 9S,12S,13S-trihydroxy-10E-octadecenoic acid - 1.3309315 - 200.1045@1.2505995 1.2505995 (399.2019, 1168.8401)(199.09758, 4557.7734)(200.10075, 964.6163)(181.0863, 1563.7949) 16 200.1045 200.1045@1.2505995 - 450.2824@1.4001503 1.4001503 (449.2748, 1912.9901)(450.2783, 830.09) 3 450.2824 450.2824@1.4001503 - C11 H16 O4 1.3048809 [ C11 H16 O4, mfg=72.83, overall=72.83 ] (459.1752, 704.78)(423.2025, 3542.475)(424.203, 667.69)(211.0975, 3155.323)(212.10019, 1006.74805)(193.0865, 1107.16) 17 212.1046 C11 H16 O4 - 5-tert-Butyl-4-hydroxymethylfuran-2-carboxylic acid 1.3189714 5-tert-Butyl-4-hydroxymethylfuran-2-carboxylic acid [ C10 H14 O4, mfg=66.12, db=66.10, overall=66.11, CAS ID=701216-61-7, METLIN ID=3804 ] 701216-61-7 (395.1698, 1041.3624)(396.1663, 716.01)(197.08182, 4681.6265)(198.08492, 1078.72) 25 198.089 5-tert-Butyl-4-hydroxymethylfuran-2-carboxylic acid - C19 H36 S3 - 1.3388697 1.3388697 [ C19 H36 S3, mfg=92.41, overall=92.41 ] (395.1632, 689.83)(359.19022, 8092.014)(360.1935, 1982.3746)(361.18625, 991.9261) 28 360.1972 C19 H36 S3 - 1.3388697 - 236.0796@1.343 1.343 (235.0723, 2978.72) 1 236.0796 236.0796@1.343 - C13 H25 N O3 - 1.3449491 1.3449491 [ C13 H25 N O3, mfg=99.46, overall=99.46 ] (278.1514, 828.4116)(242.17618, 30195.986)(243.17964, 4653.4277)(244.18163, 817.43463) 37 243.1836 C13 H25 N O3 - 1.3449491 - 116.0836@1.3159549 1.3159549 (115.076385, 2264.0913) 8 116.0836 116.0836@1.3159549 - 236.0799@1.3697393 1.3697393 (235.07248, 3865.71)(236.0749, 854.33)(237.07745, 747.75) 9 236.0799 236.0799@1.3697393 - Nitrofurazone 1.3758582 C08042 Nitrofurazone [ C6 H6 N4 O4, mfg=77.26, db=77.25, overall=77.25, CAS ID=59-87-0, KEGG ID=C08042, METLIN ID=43276 ] 59-87-0 (197.03186, 9397.501)(198.03531, 1226.3442) 31 198.0393 Nitrofurazone - D-Leucic acid 1.3888779 C03264 D-Leucic acid [ C6 H12 O3, mfg=77.31, db=77.30, overall=77.30, CAS ID=20312-37-2, Lipid ID=LMFA01050402, KEGG ID=C03264, HMP ID=HMDB00624, METLIN ID=5597 ] 20312-37-2 (131.07121, 7005.7266)(132.07466, 894.25665)(113.0608, 936.98) 30 132.0785 D-Leucic acid HMDB00624 - LMFA01050402 C7 H10 N3 O4 1.3892179 [ C7 H10 N3 O4, mfg=47.60, overall=47.60 ] (199.061, 3644.521)(200.065, 1033.94)(181.04935, 1758.5619) 19 200.0679 C7 H10 N3 O4 - C21 H28 N7 O 1.3988757 [ C21 H28 N7 O, mfg=74.68, overall=74.68 ] (393.22794, 3669.167)(394.2311, 1231.6608) 18 394.235 C21 H28 N7 O - 205.0743@1.393194 1.393194 (204.06671, 3646.366)(205.07755, 782.08496) 10 205.0743 205.0743@1.393194 - N-linoleoyl taurine 1.3992633 N-linoleoyl taurine [ C20 H37 N O4 S, mfg=60.08, db=59.88, overall=59.98, Lipid ID=LMFA08020138, METLIN ID=75520 ] (386.23627, 2757.5842)(387.2392, 1059.0244) 15 387.243 N-linoleoyl taurine - LMFA08020138 354.239@1.3694339 1.3694339 (353.232, 2579.2957)(354.23566, 946.516) 9 354.239 354.239@1.3694339 - Ethyl 3-(N-butylacetamido)propionate 1.4071358 C18830 Ethyl 3-(N-butylacetamido)propionate [ C11 H21 N O3, mfg=85.84, db=85.82, overall=85.83, CAS ID=52304-36-6, KEGG ID=C18830, METLIN ID=72595 ] 52304-36-6 (214.1449, 14356.751)(215.14787, 2103.8699) 36 215.1521 Ethyl 3-(N-butylacetamido)propionate - Diethyl adipate 1.4122254 C14566 Diethyl adipate [ C10 H18 O4, mfg=82.86, db=82.84, overall=82.85, CAS ID=141-28-6, KEGG ID=C14566, METLIN ID=70161 ] 141-28-6 (201.11333, 7955.525)(202.11646, 1187.5168) 25 202.1206 Diethyl adipate - 226.1208@1.4092227 1.4092227 (225.11322, 4068.1516)(226.11621, 1032.272)(207.1024, 6967.93)(208.1049, 709.31) 12 226.1208 226.1208@1.4092227 - 6-O-Methyleuparin 1.4540424 C08762 6-O-Methyleuparin [ C14 H14 O3, mfg=73.59, db=73.61, overall=73.60, CAS ID=34293-13-5, KEGG ID=C08762, METLIN ID=67181 ] 34293-13-5 (229.08853, 7438.905)(230.08807, 1086.355) 8 230.0955 6-O-Methyleuparin - 344.1473@1.4218578 1.4218578 (343.13992, 3898.1035)(344.1455, 1105.26) 3 344.1473 344.1473@1.4218578 - 202.065@1.4448704 1.4448704 (201.05797, 4855.8574)(202.05992, 965.6475) 9 202.065 202.065@1.4448704 - 162.006@1.426 1.426 (160.9987, 1059.01) 1 162.006 162.006@1.426 - 230.0772@1.4277785 1.4277785 (229.06999, 5921.6772)(230.07715, 881.46)(211.0605, 1036.23) 13 230.0772 230.0772@1.4277785 - C8 H14 N3 O2 S - 1.4290246 1.4290246 [ C8 H14 N3 O2 S, mfg=92.62, overall=92.62 ] (215.0736, 155065.89)(216.0769, 14605.831)(217.07748, 2935.7598)(218.07774, 347.47998) 37 216.0807 C8 H14 N3 O2 S - 1.4290246 - DL-a-Hydroxybutyric acid 1.4291327 C05984 DL-a-Hydroxybutyric acid [ C4 H8 O3, mfg=87.72, db=87.72, overall=87.72, CAS ID=600-15-7, KEGG ID=C05984, HMP ID=HMDB00008, METLIN ID=3783 ] 600-15-7 (103.04005, 40814.66)(104.04355, 2077.5176)(85.0293, 1072.04) 37 104.0473 DL-a-Hydroxybutyric acid HMDB00008 - C6 H4 O6 S 1.4299245 [ C6 H4 O6 S, mfg=76.46, overall=76.46 ] (202.96524, 16528.13)(203.96637, 2682.9277)(204.96593, 927.5141)(184.9543, 1073.2299) 36 203.9725 C6 H4 O6 S - C7 H13 N5 O S - 1.429304 1.429304 [ C7 H13 N5 O S, mfg=47.44, overall=47.44 ] (214.077, 43975.418) 23 215.0842 C7 H13 N5 O S - 1.429304 - Lactaldehyde 1.4284569 C05999 Lactaldehyde [ C3 H6 O2, mfg=86.36, db=86.36, overall=86.36, CAS ID=598-35-6, KEGG ID=C05999, HMP ID=HMDB03052, METLIN ID=3214 ] 598-35-6 (73.029526, 21173.916)(74.032745, 1127.1278) 37 74.0369 Lactaldehyde HMDB03052 - 277.9325@1.429863 1.429863 (554.8495, 1399.56)(276.9252, 1504.6338) 8 277.9325 277.9325@1.429863 - 402.1886@1.5054196 1.5054196 (401.18124, 2507.5947)(402.18335, 892.22833)(403.1894, 673.04) 24 402.1886 402.1886@1.5054196 - C6 H3 O5 S 1.4579648 [ C6 H3 O5 S, mfg=51.56, overall=51.56 ] (185.96227, 4340.016)(186.96332, 978.22833) 31 186.9695 C6 H3 O5 S - Drazoxolon 1.4296914 C18929 Drazoxolon [ C10 H8 Cl N3 O2, mfg=46.23, db=50.96, overall=48.60, CAS ID=5707-69-7, KEGG ID=C18929, METLIN ID=72690 ] 5707-69-7 (271.9993, 2514.3987)(273.0004, 1025.725) 13 273.0066 Drazoxolon - C7 H8 O5 1.4384094 [ C7 H8 O5, mfg=48.15, overall=48.15 ] (171.02776, 3312.8782)(172.03766, 769.69) 32 172.0351 C7 H8 O5 - 765.5551@1.4890716 1.4890716 (764.5486, 3759.2258)(765.55237, 1883.3945)(766.55426, 932.49835) 22 765.5551 765.5551@1.4890716 - C15 H5 N6 O2 1.3756708 [ C15 H5 N6 O2, mfg=73.60, overall=36.80 ] (300.03983, 3501.1418)(301.04132, 908.6501) 26 301.0473 C15 H5 N6 O2 - 554.8594@1.435 1.435 (553.8521, 1771.98) 1 554.8594 554.8594@1.435 - 545.8725@1.4383807 1.4383807 (544.8655, 6231.245)(545.86816, 1464.1349)(546.8636, 28206.99)(547.8667, 4027.0469)(548.86163, 28067.041)(549.8648, 3707.5598)(550.8599, 9153.611)(551.8619, 1541.499)(552.85333, 1646.9644) 26 545.8725 545.8725@1.4383807 - C26 H Cl3 N3 O2 S2 1.4405348 [ C26 H Cl3 N3 O2 S2, mfg=84.05, overall=84.05 ] (554.84906, 3416.9873)(555.85144, 1569.72)(556.8469, 4114.756)(557.85016, 897.13574)(558.8449, 1682.004) 19 555.8568 C26 H Cl3 N3 O2 S2 - 737.5248@1.446 1.446 (736.5175, 2742.86) 1 737.5248 737.5248@1.446 - 606.6629@1.4516084 1.4516084 (605.6557, 2541.8835) 9 606.6629 606.6629@1.4516084 - 135.0685@1.4497006 1.4497006 (134.06113, 1613.524) 5 135.0685 135.0685@1.4497006 - C40 H84 N2 O 1.4512634 [ C40 H84 N2 O, mfg=44.48, overall=44.48 ] (607.6525, 2323.0393) 14 608.6599 C40 H84 N2 O - 477.8023@1.4524636 1.4524636 (476.79498, 11013.465)(477.7986, 1269.1307)(478.79294, 42068.402)(479.7964, 3864.389)(480.79083, 49372.402)(481.79422, 4521.503)(482.78857, 23965.988)(483.79202, 2253.9104)(484.78665, 4069.8687)(485.79047, 343.328) 29 477.8023 477.8023@1.4524636 - 523.7496@1.4540864 1.4540864 (522.74243, 5381.935)(523.74536, 988.8112)(524.74023, 13878.972)(525.7437, 1322.8511)(526.7382, 9620.602)(527.7416, 1013.6686)(528.73663, 2469.0388)(529.7368, 376.26) 26 523.7496 523.7496@1.4540864 - 447.8176@1.4527366 1.4527366 (894.62585, 1483.35)(895.6278, 749.945)(896.6242, 2176.6934)(897.62805, 649.82495)(446.8129, 1004.49005) 5 447.8176 447.8176@1.4527366 - 504.8211@1.4556535 1.4556535 (503.81384, 4883.4355)(504.83038, 1212.7747)(505.81192, 17172.809)(506.8166, 1758.8619)(507.8098, 16829.287)(508.81293, 1721.0398)(509.80826, 6118.9595)(510.81186, 645.458) 31 504.8211 504.8211@1.4556535 - 528.8399@1.4546084 1.4546084 (527.83264, 3108.0566)(528.8354, 818.66504)(529.8306, 4055.2856)(530.8395, 1039.3943)(531.82916, 1383.3384) 20 528.8399 528.8399@1.4546084 - 543.7485@1.4525912 1.4525912 (542.7416, 2180.0457)(543.7421, 734.4033)(544.7399, 2295.7266)(545.7404, 626.99) 7 543.7485 543.7485@1.4525912 - 600.7653@1.4535047 1.4535047 (599.7582, 1507.482)(581.7479, 1059.8434)(582.76404, 739.06)(583.7451, 2749.8848)(584.753, 923.03503)(585.7427, 3269.995)(586.7499, 1003.495)(587.7412, 1218.41) 5 600.7653 600.7653@1.4535047 - 8-Epiiridotrial glucoside 1.4519207 C11652 8-Epiiridotrial glucoside [ C16 H24 O8, mfg=70.71, db=70.56, overall=70.64, KEGG ID=C11652, METLIN ID=41168 ] (343.13956, 3966.6375)(344.14435, 1040.9181) 23 344.1468 8-Epiiridotrial glucoside - 533.8552@1.4571426 1.4571426 (532.84686, 2131.507) 7 533.8552 533.8552@1.4571426 - 62.9954@1.4565725 1.4565725 (61.988247, 10031.373) 17 62.9954 62.9954@1.4565725 - C11 H4 Cl2 N3 O7 S4 1.4560441 [ C11 H4 Cl2 N3 O7 S4, mfg=47.62, overall=47.62 ] (522.8003, 665.065)(486.8238, 24452.629)(487.8271, 2794.3052)(488.82187, 76940.85)(489.82507, 7928.478)(490.81992, 74842.72)(491.82318, 7500.585)(492.81824, 24865.475)(493.8213, 2657.324)(494.82233, 628.4762) 36 487.831 C11 H4 Cl2 N3 O7 S4 - 526.8417@1.4559684 1.4559684 (525.8349, 1977.0267)(526.836, 722.68)(527.8324, 6352.86)(528.8347, 955.58)(529.8304, 6674.79)(530.8381, 1058.12)(531.829, 2043.21) 3 526.8417 526.8417@1.4559684 - Capryloylglycine 1.4562584 Capryloylglycine [ C10 H19 N O3, mfg=67.23, db=67.21, overall=67.22, CAS ID=14246-53-8, HMP ID=HMDB00832, METLIN ID=5795 ] 14246-53-8 (200.12926, 5478.3843)(201.12807, 960.104) 33 201.1365 Capryloylglycine HMDB00832 - Uracil 1.456582 C00106 Uracil [ C4 H4 N2 O2, mfg=93.23, db=93.23, overall=93.23, CAS ID=66-22-8, KEGG ID=C00106, HMP ID=HMDB00300, METLIN ID=258 ] 66-22-8 (111.01995, 34360.54)(112.02069, 2498.4907)(113.02633, 796.432) 37 112.0271 Uracil HMDB00300 - 535.8529@1.4570327 1.4570327 (534.8459, 1543.7219) 5 535.8529 535.8529@1.4570327 - 368.0464@1.4595665 1.4595665 (367.03918, 2150.0833) 3 368.0464 368.0464@1.4595665 - 447.9866@1.4593934 1.4593934 (446.97913, 1701.1832) 9 447.9866 447.9866@1.4593934 - C27 H10 N5 O12 1.4608663 [ C27 H10 N5 O12, mfg=74.98, overall=74.98 ] (595.0254, 3570.646)(596.02795, 1208.4675) 19 596.0329 C27 H10 N5 O12 - C10 H14 O16 1.4611341 [ C10 H14 O16, mfg=93.38, overall=93.38 ] (389.02084, 11863.778)(390.02353, 1825.2538)(391.0262, 851.2233) 33 390.028 C10 H14 O16 - 5-Hydroxyisourate 1.4616607 C11821 5-Hydroxyisourate [ C5 H4 N4 O4, mfg=98.59, db=98.59, overall=98.59, CAS ID=, KEGG ID=C11821, METLIN ID=63393 ] (367.0389, 2966.8164)(368.04208, 769.98)(183.01605, 77472.59)(184.01913, 5210.63)(185.02354, 1111.6666)(165.00626, 6760.268)(166.0143, 1299.1855) 37 184.0233 5-Hydroxyisourate - 503.8448@1.454099 1.454099 (502.83768, 1526.1483) 6 503.8448 503.8448@1.454099 - 524.2296@1.4646713 1.4646713 (523.2227, 1856.0599)(524.2251, 786.615) 6 524.2296 524.2296@1.4646713 - 283.9473@1.464836 1.464836 (282.9414, 1113.285) 2 283.9473 283.9473@1.464836 - 269.0011@1.4671363 1.4671363 (267.99374, 2924.5876)(269.00204, 615.845) 12 269.0011 269.0011@1.4671363 - 338.9663@1.4711156 1.4711156 (337.95917, 1480.5049) 2 338.9663 338.9663@1.4711156 - 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid 1.4828986 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid [ C24 H40 O5, mfg=87.10, db=87.10, overall=87.10, Lipid ID=LMST04010085, HMP ID=HMDB00312, METLIN ID=84399 ] (815.56586, 889.01)(443.25552, 3006.065)(407.2797, 16422.752)(408.2832, 4964.293)(409.28592, 1892.7438)(410.2887, 889.58) 24 408.287 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid HMDB00312 - LMST04010085 C15 H N O11 1.4721569 [ C15 H N O11, mfg=63.30, overall=63.30 ] (369.9493, 3978.8003)(370.95047, 1029.95) 18 370.9564 C15 H N O11 - 325.9527@1.484 1.484 (324.9454, 1421.65) 1 325.9527 325.9527@1.484 - 739.5297@1.491 1.491 (738.5225, 1992.75) 1 739.5297 739.5297@1.491 - Adipic acid 1.4991586 C06104 Adipic acid [ C6 H10 O4, mfg=97.46, db=97.46, overall=97.46, CAS ID=124-04-9, Lipid ID=LMFA01170048, KEGG ID=C06104, HMP ID=HMDB00448, METLIN ID=115 ] 124-04-9 (145.05052, 29364.854)(146.05426, 2577.3748)(147.05515, 779.82404) 34 146.0578 Adipic acid HMDB00448 - LMFA01170048 84.0574@1.4968504 1.4968504 (83.05032, 3417.336) 5 84.0574 84.0574@1.4968504 - 245.9835@1.498012 1.498012 (244.97604, 4171.761) 9 245.9835 245.9835@1.498012 - C4 H4 N6 O2 1.499888 [ C4 H4 N6 O2, mfg=65.04, overall=65.04 ] (335.07266, 1495.6)(203.00826, 843.4)(167.03288, 6616.135)(168.0337, 1155.3091) 15 168.04 C4 H4 N6 O2 - Isovaleric acid 1.498921 C08262 Isovaleric acid [ C5 H10 O2, mfg=72.51, db=72.50, overall=72.50, CAS ID=503-74-2, Lipid ID=LMFA01020181, KEGG ID=C08262, HMP ID=HMDB00718, METLIN ID=109 ] 503-74-2 (101.060844, 6686.1533)(102.063995, 897.77)(83.0503, 4416.106) 18 102.0681 Isovaleric acid HMDB00718 - LMFA01020181 409.9211@1.514577 1.514577 (408.91406, 1420.0249) 4 409.9211 409.9211@1.514577 - 411.9188@1.5155772 1.5155772 (410.91193, 2830.9114)(411.914, 893.15)(412.91, 2885.67) 7 411.9188 411.9188@1.5155772 - 737.5255@1.5270876 1.5270876 (736.5183, 17854.346)(737.5215, 8411.394)(738.5226, 3268.9675)(739.5227, 1015.23) 6 737.5255 737.5255@1.5270876 - 2-methyl-3-hydroxybutyric acid 1.5347873 2-methyl-3-hydroxybutyric acid [ C5 H10 O3, mfg=85.28, db=85.28, overall=85.28, CAS ID=473-86-9, Lipid ID=LMFA01050391, HMP ID=HMDB00354, METLIN ID=3786 ] 473-86-9 (117.05565, 21580.664)(118.059074, 1771.4254) 36 118.0631 2-methyl-3-hydroxybutyric acid HMDB00354 - LMFA01050391 5-Sulfosalicylic acid - 1.5343589 1.5343589 C16199 5-Sulfosalicylic acid [ C7 H6 O6 S, mfg=49.81, db=49.83, overall=49.82, KEGG ID=C16199, HMP ID=HMDB11725, METLIN ID=62454 ] (216.98085, 4801.293)(217.98242, 1152.0599)(218.96881, 715.64) 19 217.9882 5-Sulfosalicylic acid - 1.5343589 HMDB11725 - 8-Epiiridotrial glucoside - 1.5395757 1.5395757 C11652 8-Epiiridotrial glucoside [ C16 H24 O8, mfg=78.70, db=78.69, overall=78.70, KEGG ID=C11652, METLIN ID=41168 ] (343.13962, 8119.9204)(344.1432, 1677.7169)(345.1504, 905.97) 37 344.147 8-Epiiridotrial glucoside - 1.5395757 - 3-Methyloxindole 1.5397656 C02366 3-Methyloxindole [ C9 H9 N O, db=61.35, overall=61.35, CAS ID=1504-06-9, KEGG ID=C02366, METLIN ID=65756 ] 1504-06-9 (146.06093, 4050.7463)(147.06476, 1047.9299) 16 147.0684 3-Methyloxindole - 5-Hydroxyindoleacetic acid 1.5397311 C05635 5-Hydroxyindoleacetic acid [ C10 H9 N O3, mfg=77.68, db=77.65, overall=77.67, CAS ID=54-16-0, KEGG ID=C05635, HMP ID=HMDB00763, METLIN ID=2975 ] 54-16-0 (190.05101, 7830.35)(191.0545, 1379.2736)(172.0397, 825.05) 29 191.0584 5-Hydroxyindoleacetic acid HMDB00763 - KAPA 1.5392792 C01092 KAPA [ C9 H17 N O3, mfg=82.54, db=82.52, overall=82.53, CAS ID=4707-58-8, KEGG ID=C01092, METLIN ID=3322 ] 4707-58-8 (186.11359, 9838.951)(187.1156, 1291.0328) 37 187.1209 KAPA - 178.048@1.5464487 1.5464487 (213.0154, 1867.3467)(177.04077, 3635.7102)(178.04993, 870.98114)(179.0387, 1184.39) 21 178.048 178.048@1.5464487 - 229.0991@1.4830172 1.4830172 (228.09262, 2098.8975) 4 229.0991 229.0991@1.4830172 - 555.235@1.5821494 1.5821494 (554.22925, 2757.9177)(555.23315, 958.86) 12 555.235 555.235@1.5821494 - C18 H4 O3 1.5929085 [ C18 H4 O3, mfg=79.10, overall=39.55 ] (267.00967, 4406.3086)(268.0106, 830.0999) 17 268.0169 C18 H4 O3 - 473.0376@1.5782878 1.5782878 (472.02997, 3386.021)(473.03143, 759.112) 8 473.0376 473.0376@1.5782878 - C7 H13 N5 O S - 1.5651952 1.5651952 [ C7 H13 N5 O S, mfg=47.36, overall=47.36 ] (214.07704, 53222.984) 36 215.0844 C7 H13 N5 O S - 1.5651952 - C8 H14 N3 O2 S - 1.5651059 1.5651059 [ C8 H14 N3 O2 S, mfg=89.41, overall=89.41 ] (215.07368, 204225.55)(216.0771, 19439.299)(217.08105, 5662.325)(218.08272, 546.31) 37 216.0808 C8 H14 N3 O2 S - 1.5651059 - C8 H12 N3 O5 1.5645902 [ C8 H12 N3 O5, mfg=87.18, overall=87.18 ] (229.06949, 13306.674)(230.07379, 1514.5354)(231.0787, 663.06) 20 230.0767 C8 H12 N3 O5 - C6 H4 O6 S - 1.565403 1.565403 [ C6 H4 O6 S, mfg=77.95, overall=77.95 ] (202.96533, 35755.26)(203.96654, 5567.873)(204.96649, 1564.362) 37 203.9726 C6 H4 O6 S - 1.565403 - 303.0054@1.5635464 1.5635464 (301.9981, 6105.19)(303.0006, 1289.0316) 7 303.0054 303.0054@1.5635464 - C16 H3 N O4 1.566723 [ C16 H3 N O4, mfg=72.28, overall=72.28 ] (271.99924, 4257.568)(273.00125, 1104.5864)(253.9889, 707.41) 30 273.0067 C16 H3 N O4 - 4-hydroxybutanoic acid 1.5669972 C00989 4-hydroxybutanoic acid [ C4 H8 O3, mfg=99.72, db=99.72, overall=99.72, CAS ID=591-81-1, Lipid ID=LMFA01050006, KEGG ID=C00989, HMP ID=HMDB00710, METLIN ID=4159 ] 591-81-1 (103.040085, 81345.67)(104.043564, 4046.1545)(105.04468, 1123.3651) 37 104.0474 4-hydroxybutanoic acid HMDB00710 - LMFA01050006 1025.0483@1.5692855 1.5692855 (1024.0409, 3641.0503)(1025.0442, 1099.7286) 28 1025.0483 1025.0483@1.5692855 - 143.0329@1.5763814 1.5763814 (142.02562, 4311.396)(143.03113, 659.8667) 7 143.0329 143.0329@1.5763814 - C42 H75 N O7 S 1.5798092 [ C42 H75 N O7 S, mfg=99.11, overall=99.11 ] (1474.0454, 542.58)(736.5183, 28743.686)(737.52155, 13718.748)(738.5227, 4961.618)(739.52374, 1255.2845)(740.5241, 259.82) 26 737.5254 C42 H75 N O7 S - C9 H18 O4 1.5841897 [ C9 H18 O4, mfg=70.27, overall=70.27 ] (189.11331, 9882.809)(190.11668, 1934.3755)(171.1022, 1185.8) 27 190.1207 C9 H18 O4 - C9 H9 N8 O5 1.5723724 [ C9 H9 N8 O5, mfg=78.37, overall=78.37 ] (308.06122, 4690.9844)(309.06372, 797.2289) 32 309.0685 C9 H9 N8 O5 - 456.0473@1.5692348 1.5692348 (455.04047, 1206.915) 2 456.0473 456.0473@1.5692348 - 942.5465@1.5819283 1.5819283 (941.53906, 3956.4937)(942.54175, 2307.4526)(943.5425, 1226.9788)(944.5417, 306.41666) 28 942.5465 942.5465@1.5819283 - C14 H22 N2 O8 1.5772094 [ C14 H22 N2 O8, mfg=96.05, overall=96.05 ] (345.1302, 18200.71)(346.1336, 3206.9414)(347.13635, 1158.092) 37 346.1376 C14 H22 N2 O8 - C35 H5 N7 O5 1.5806036 [ C35 H5 N7 O5, mfg=68.60, overall=68.60 ] (602.0287, 1567.4767)(603.0294, 692.13) 6 603.0348 C35 H5 N7 O5 - C5 H5 N5 O3 1.5796683 [ C5 H5 N5 O3, mfg=99.59, overall=99.59 ] (365.07092, 3534.7507)(366.07233, 1026.8141)(218.0126, 1044.75)(182.03218, 241470.62)(183.03357, 17737.592)(184.03581, 2455.8835) 37 183.0394 C5 H5 N5 O3 - C4 H4 N4 O2 1.5796012 [ C4 H4 N4 O2, mfg=97.23, overall=97.23 ] (279.0576, 1463.6)(139.02626, 34655.484)(140.02849, 2285.7292)(141.0239, 683.5528) 36 140.0336 C4 H4 N4 O2 - 344.1469@1.58 1.58 (343.1396, 1901.17) 1 344.1469 344.1469@1.58 - C10 H16 N2 O14 1.5802783 [ C10 H16 N2 O14, mfg=93.11, overall=93.11 ] (387.05276, 49054.895)(388.0543, 7857.5166)(389.05615, 1431.9327) 36 388.0602 C10 H16 N2 O14 - C20 H13 N14 O7 S 1.5809158 [ C20 H13 N14 O7 S, mfg=93.30, overall=93.30 ] (592.07385, 18972.629)(593.07465, 4567.3096)(594.07666, 1082.8448) 35 593.0809 C20 H13 N14 O7 S - 798.1018@1.5812174 1.5812174 (797.0945, 5792.323)(798.09515, 2005.1554)(799.097, 728.33997) 32 798.1018 798.1018@1.5812174 - 801.9949@1.582 1.582 (800.9876, 793.56) 1 801.9949 801.9949@1.582 - 282.964@1.5798447 1.5798447 (281.95712, 2746.896)(282.95734, 934.8307)(283.9462, 950.33997) 21 282.964 282.964@1.5798447 - C21 H9 N3 O S2 1.5873239 [ C21 H9 N3 O S2, mfg=65.12, overall=65.12 ] (382.01047, 2942.1472)(383.01144, 1028.3223)(384.01547, 848.00995) 26 383.0176 C21 H9 N3 O S2 - 231.0204@1.5817759 1.5817759 (230.0128, 1600.265) 2 231.0204 231.0204@1.5817759 - 722.2174@1.5907488 1.5907488 (721.20996, 1706.8082)(722.21173, 858.4067) 6 722.2174 722.2174@1.5907488 - Methitural 1.5883406 C07558 Methitural [ C12 H20 N2 O2 S2, mfg=85.58, db=85.66, overall=85.62, CAS ID=467-43-6, KEGG ID=C07558, METLIN ID=66681 ] 467-43-6 (287.08847, 24303.11)(288.09158, 3316.3723)(289.09033, 938.78906) 37 288.0956 Methitural - C12 H18 N3 O13 1.5848713 [ C12 H18 N3 O13, mfg=94.69, overall=94.69 ] (411.0763, 20841.053)(412.07788, 3651.1846)(413.07935, 1002.2609) 36 412.0836 C12 H18 N3 O13 - Thymidine 1.5883137 C00214 Thymidine [ C10 H14 N2 O5, mfg=98.90, db=98.90, overall=98.90, CAS ID=50-89-5, KEGG ID=C00214, HMP ID=HMDB00273, METLIN ID=3375 ] 50-89-5 (277.0597, 9251.386)(278.063, 1345.3799)(279.05777, 3491.246)(280.06024, 509.20215)(241.08319, 37919.777)(242.08652, 4543.2104)(243.08781, 1161.2953) 37 242.0905 Thymidine HMDB00273 - 322.9575@1.591 1.591 (321.9502, 1119.54) 1 322.9575 322.9575@1.591 - C20 H17 N17 O3 S3 1.5953664 [ C20 H17 N17 O3 S3, mfg=88.61, overall=88.61 ] (638.0783, 3397.4082)(639.07904, 1187.9242)(640.0744, 731.555) 16 639.0862 C20 H17 N17 O3 S3 - 531.2122@1.5973476 1.5973476 (530.2051, 2608.5745)(531.2079, 951.06323) 22 531.2122 531.2122@1.5973476 - C17 H18 N6 O2 S3 1.5913728 [ C17 H18 N6 O2 S3, mfg=95.60, overall=95.60 ] (433.05774, 7296.5356)(434.06046, 1451.1295)(435.0543, 1096.9567) 27 434.0655 C17 H18 N6 O2 S3 - C15 H4 N2 O3 S2 1.58714 [ C15 H4 N2 O3 S2, mfg=82.19, overall=82.19 ] (322.95984, 6496.6475)(323.96066, 1538.4553)(324.96146, 721.07886) 35 323.9671 C15 H4 N2 O3 S2 - Methylglyoxal 1.596375 C00546 Methylglyoxal [ C3 H4 O2, mfg=84.34, db=84.34, overall=84.34, CAS ID=78-98-8, KEGG ID=C00546, METLIN ID=3211 ] 78-98-8 (71.01378, 26819.928)(72.017265, 1710.4261) 24 72.0211 Methylglyoxal - 545.227@1.5848727 1.5848727 (544.22034, 1698.93)(545.2225, 727.43427) 11 545.227 545.227@1.5848727 - 473.0376@1.627028 1.627028 (472.03003, 3330.0159)(473.0309, 901.10834) 12 473.0376 473.0376@1.627028 - Abu-His-OH 1.6212337 Abu-His-OH [ C15 H16 N4 O6, mfg=76.07, db=76.05, overall=76.06, METLIN ID=65210 ] (347.09814, 7973.225)(348.1004, 1583.3391) 10 348.1057 Abu-His-OH - C12 H20 N3 O2 S2 1.6212837 [ C12 H20 N3 O2 S2, mfg=47.49, overall=47.49 ] (337.0693, 2080.123)(301.09296, 3016.09)(302.10492, 1143.5176) 7 302.1001 C12 H20 N3 O2 S2 - 4-(2-Aminophenyl)-2,4-dioxobutanoic acid 1.6341451 C01252 4-(2-Aminophenyl)-2,4-dioxobutanoic acid [ C10 H9 N O4, mfg=91.07, db=91.07, overall=91.07, KEGG ID=C01252, HMP ID=HMDB00978, METLIN ID=5916 ] (206.04604, 16462.127)(207.04967, 2553.0908)(208.0517, 936.475) 31 207.0532 4-(2-Aminophenyl)-2,4-dioxobutanoic acid HMDB00978 - 3-Methyldioxyindole 1.634772 C05834 3-Methyldioxyindole [ C9 H9 N O2, mfg=73.76, db=73.75, overall=73.75, CAS ID=3040-34-4, KEGG ID=C05834, HMP ID=HMDB04186, METLIN ID=7024 ] 3040-34-4 (162.05605, 6100.812)(163.05891, 1108.4415)(144.0456, 875.52) 23 163.0634 3-Methyldioxyindole HMDB04186 - Furfural diethyl acetal 1.6419237 C14280 Furfural diethyl acetal [ C9 H14 O3, mfg=84.22, db=84.22, overall=84.22, CAS ID=13529-27-6, KEGG ID=C14280, METLIN ID=69937 ] 13529-27-6 (205.0625, 909.28)(169.08705, 13499.143)(170.09038, 2027.9075)(171.0989, 649.48) 17 170.0944 Furfural diethyl acetal - 335.0775@1.6547477 1.6547477 (334.0705, 1339.2899) 4 335.0775 335.0775@1.6547477 - 327.9995@1.6546181 1.6546181 (326.99228, 2265.8506)(327.99414, 809.8022) 22 327.9995 327.9995@1.6546181 - C18 H5 N6 S2 1.6557479 [ C18 H5 N6 S2, mfg=79.51, overall=79.51 ] (367.995, 4798.021)(368.99295, 1312.1367)(369.99667, 765.7543) 36 369.0023 C18 H5 N6 S2 - C10 H14 N2 O7 1.654314 [ C10 H14 N2 O7, mfg=97.86, overall=97.86 ] (309.048, 774.5725)(273.07297, 28570.602)(274.07602, 3549.1123)(275.0821, 936.969) 37 274.0802 C10 H14 N2 O7 - 2''-Deoxyuridine 1.6549358 C00526 2''-Deoxyuridine [ C9 H12 N2 O5, mfg=99.62, db=98.38, overall=99.00, CAS ID=951-78-0, KEGG ID=C00526, METLIN ID=91 ] 951-78-0 (263.04404, 20688.12)(264.04736, 2386.893)(265.0415, 6975.9014)(266.04468, 728.70386)(227.06749, 49085.664)(228.06996, 6001.655)(229.07198, 1391.4783) 37 228.0748 2''-Deoxyuridine - 388.916@1.6573987 1.6573987 (387.9087, 1270.7184) 6 388.916 388.916@1.6573987 - C8 H11 N O4 1.6544154 [ C8 H11 N O4, mfg=65.94, overall=65.94 ] (184.06146, 4071.82)(185.06465, 863.25) 31 185.0689 C8 H11 N O4 - C10 H9 N7 O4 1.6559381 [ C10 H9 N7 O4, mfg=70.69, overall=70.69 ] (290.06314, 4920.6084)(291.07, 914.2096) 34 291.0705 C10 H9 N7 O4 - C26 H7 O2 S 1.6551282 [ C26 H7 O2 S, mfg=57.92, overall=57.92 ] (382.0106, 2211.8093)(383.01123, 908.33435) 21 383.0178 C26 H7 O2 S - 337.0629@1.671646 1.671646 (336.05597, 1360.8) 2 337.0629 337.0629@1.671646 - 88.0526@1.647081 1.647081 (175.0975, 1111.97)(87.04515, 5137.8657)(88.0487, 675.85)(69.0341, 719.58) 11 88.0526 88.0526@1.647081 - Glutaric acid 1.674779 C00489 Glutaric acid [ C5 H8 O4, mfg=86.03, db=86.03, overall=86.03, CAS ID=110-94-1, Lipid ID=LMFA01170046, KEGG ID=C00489, HMP ID=HMDB00661, METLIN ID=3254 ] 110-94-1 (131.03493, 16057.126)(132.03877, 1206.242)(113.0249, 1770.8734) 28 132.0421 Glutaric acid HMDB00661 - LMFA01170046 272.9698@1.675 1.675 (271.9626, 1167.04) 1 272.9698 272.9698@1.675 - C26 H46 O2 S2 1.6908947 [ C26 H46 O2 S2, mfg=86.81, overall=86.81 ] (453.2851, 10725.9375)(454.28873, 3470.342)(455.29114, 1503.0724) 28 454.2927 C26 H46 O2 S2 - 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid - 1.6919683 1.6919683 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid [ C24 H40 O5, mfg=88.94, db=88.94, overall=88.94, Lipid ID=LMST04010085, HMP ID=HMDB00312, METLIN ID=84399 ] (815.56683, 9230.51)(816.57043, 5000.66)(817.5724, 1639.0249)(443.2562, 2130.056)(444.26016, 1337.105)(445.2537, 1814.8068)(446.2572, 424.95)(407.27975, 14361.639)(408.28314, 4081.249)(409.28583, 1686.53)(410.2889, 272.58) 30 408.2869 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic Acid - 1.6919683 HMDB00312 - LMST04010085 C24 H11 N O 1.7129515 [ C24 H11 N O, mfg=69.74, overall=69.74 ] (328.07843, 3186.6902)(329.08212, 1015.95996) 24 329.0861 C24 H11 N O - 93.0579@1.7131974 1.7131974 (92.05059, 5475.6997)(93.0475, 1382.98) 7 93.0579 93.0579@1.7131974 - C21 H9 N3 O2 S2 1.7124983 [ C21 H9 N3 O2 S2, mfg=72.29, overall=72.29 ] (398.00552, 2732.051)(399.0073, 903.1238)(400.0128, 648.69) 28 399.0126 C21 H9 N3 O2 S2 - 542.229@1.7125857 1.7125857 (541.2219, 1871.7402)(542.22546, 777.11) 18 542.229 542.229@1.7125857 - 165.0428@1.71147 1.71147 (164.03545, 15235.627)(165.03676, 2294.049) 19 165.0428 165.0428@1.71147 - C20 H7 N3 O2 S2 1.7127029 [ C20 H7 N3 O2 S2, mfg=89.88, overall=89.88 ] (383.99002, 6437.3906)(384.992, 1679.9525)(385.99313, 789.683) 36 384.9971 C20 H7 N3 O2 S2 - 3,4-Dihydroxypyridine 1.7126181 C02932 3,4-Dihydroxypyridine [ C5 H5 N O2, mfg=47.61, db=47.61, overall=47.61, CAS ID=10182-48-6, KEGG ID=C02932, METLIN ID=65866 ] 10182-48-6 (110.02471, 4462.2393) 23 111.0319 3,4-Dihydroxypyridine - C24 H8 O 1.7140054 [ C24 H8 O, mfg=83.29, overall=83.29 ] (311.05, 3280.4)(312.05298, 899.07184) 31 312.0571 C24 H8 O - C9 H13 N3 O9 1.7132907 [ C9 H13 N3 O9, mfg=93.92, overall=93.92 ] (306.05774, 16824.969)(307.06223, 2154.3157)(308.06357, 834.9029) 37 307.0651 C9 H13 N3 O9 - Uridine 1.7130746 C00299 Uridine [ C9 H12 N2 O6, mfg=99.72, db=99.72, overall=99.72, CAS ID=58-96-8, KEGG ID=C00299, HMP ID=HMDB00296, METLIN ID=90 ] 58-96-8 (487.13242, 815.3584)(279.03897, 46851.12)(280.04297, 5246.469)(281.0366, 15460.1455)(282.03983, 1878.997)(283.04605, 456.556)(243.06242, 67056.99)(244.06554, 7219.755)(245.06761, 1504.1687) 37 244.0696 Uridine HMDB00296 - C11 H18 N2 O3 S2 1.7122711 [ C11 H18 N2 O3 S2, mfg=87.87, overall=87.87 ] (289.0679, 8845.049)(290.07062, 1487.0005)(291.0774, 856.73) 34 290.0753 C11 H18 N2 O3 S2 - Ingenol 3,20-dibenzoate 1.713355 C09113 Ingenol 3,20-dibenzoate [ C34 H36 O7, mfg=78.23, db=78.26, overall=78.24, CAS ID=59086-90-7, KEGG ID=C09113, METLIN ID=67437 ] 59086-90-7 (555.2373, 4047.7996)(556.24066, 1363.7493)(557.2424, 715.71875) 34 556.2444 Ingenol 3,20-dibenzoate - C27 H54 N O2 S5 1.7138526 [ C27 H54 N O2 S5, mfg=85.69, overall=85.69 ] (583.26886, 2611.0608)(584.27167, 1047.0216)(585.2676, 769.63) 30 584.2764 C27 H54 N O2 S5 - 190.0654@1.7203442 1.7203442 (189.05814, 4076.7332) 7 190.0654 190.0654@1.7203442 - 344.1037@1.7162412 1.7162412 (343.09604, 2634.4216)(344.09888, 920.72003) 18 344.1037 344.1037@1.7162412 - 88.0525@1.7014173 1.7014173 (87.045265, 4387.7686)(88.048, 739.66) 5 88.0525 88.0525@1.7014173 - C5 H13 N5 O S 1.7183799 [ C5 H13 N5 O S, mfg=47.51, overall=47.51 ] (190.07695, 5268.4414) 24 191.0845 C5 H13 N5 O S - C6 H14 N3 O2 S 1.7185524 [ C6 H14 N3 O2 S, mfg=87.09, overall=87.09 ] (191.07347, 18975.248)(192.07666, 1589.793)(193.08435, 784.975) 35 192.0808 C6 H14 N3 O2 S - 250.086@1.7228279 1.7228279 (249.07884, 4506.953)(250.08122, 1040.2429)(231.0697, 699.15) 24 250.086 250.086@1.7228279 - C11 H24 S3 1.7214955 [ C11 H24 S3, mfg=68.81, overall=68.81 ] (503.19476, 755.26)(251.09558, 3917.335)(252.09842, 1007.8686)(253.0985, 1079.46) 27 252.103 C11 H24 S3 - 186.1256@1.7231216 1.7231216 (185.11842, 1682.5151) 6 186.1256 186.1256@1.7231216 - Luciduline 1.7359345 C09872 Luciduline [ C13 H21 N O, mfg=69.60, db=69.57, overall=69.58, CAS ID=21041-42-9, KEGG ID=C09872, METLIN ID=67979 ] 21041-42-9 (206.1551, 3587.4033)(207.15785, 902.0125) 31 207.1623 Luciduline - 405.0019@1.7674024 1.7674024 (403.99487, 1228.135) 2 405.0019 405.0019@1.7674024 - Fampridine 1.761673 C13728 Fampridine [ C5 H6 N2, mfg=81.05, db=81.05, overall=81.05, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ] 504-24-5 (129.0196, 2233.23)(93.04585, 11242.747)(94.04841, 1222.3972) 32 94.053 Fampridine - Nicotinamide N-oxide 1.76117 Nicotinamide N-oxide [ C6 H6 N2 O2, mfg=68.91, db=68.92, overall=68.91, CAS ID=1986-81-8, HMP ID=HMDB02730, METLIN ID=1503 ] 1986-81-8 (173.00922, 2430.8174)(137.03563, 15013.167)(138.03798, 2275.7961)(139.03146, 1124.2479) 32 138.0431 Nicotinamide N-oxide HMDB02730 - 186.1255@1.8077803 1.8077803 (185.11827, 1115.4733) 3 186.1255 186.1255@1.8077803 - 765.5558@1.8055893 1.8055893 (764.54877, 5156.941)(765.5521, 2451.2942)(766.55347, 1217.1846)(767.5547, 200.97) 23 765.5558 765.5558@1.8055893 - 320.1296@1.8449283 1.8449283 (319.12186, 1718.7167) 3 320.1296 320.1296@1.8449283 - 5,6-Dihydrouridine 1.8466145 5,6-Dihydrouridine [ C9 H14 N2 O6, mfg=85.32, db=85.29, overall=85.30, CAS ID=5627-05-4, HMP ID=HMDB00497, METLIN ID=5483 ] 5/4/5627 (281.0548, 4808.992)(282.05804, 998.13086)(283.05215, 2277.113)(245.07799, 12715.877)(246.08122, 1628.511) 37 246.0851 5,6-Dihydrouridine HMDB00497 - edetate 1.8477808 C00284 edetate [ C10 H16 N2 O8, mfg=72.95, db=72.88, overall=72.91, CAS ID=, KEGG ID=C00284, METLIN ID=4007 ] (291.08322, 4726.9893)(292.08643, 945.9862) 31 292.0905 edetate - 140.0089@1.8523613 1.8523613 (279.00983, 1688.3151)(174.9779, 894.17)(139.00183, 1556.94) 3 140.0089 140.0089@1.8523613 - 243.0562@1.8767109 1.8767109 (242.04878, 2642.3184)(243.05771, 867.02) 6 243.0562 243.0562@1.8767109 - C14 H10 O3 S 1.8552909 [ C14 H10 O3 S, mfg=80.86, overall=80.86 ] (257.02805, 7301.6064)(258.03265, 1131.9119)(259.0314, 788.68) 21 258.0355 C14 H10 O3 S - 200.9496@1.8635315 1.8635315 (235.91902, 3270.876)(236.9207, 788.97253)(237.91675, 1411.4275)(199.94221, 3665.0566)(200.94969, 825.11) 12 200.9496 200.9496@1.8635315 - C6 H2 O7 S 1.8589615 [ C6 H2 O7 S, mfg=77.49, overall=77.49 ] (216.94464, 11327.736)(217.9466, 1930.9484)(218.94576, 920.4601) 31 217.9519 C6 H2 O7 S - 258.9532@1.856 1.856 (257.946, 5542.08)(258.9501, 730.51) 1 258.9532 258.9532@1.856 - 470.2196@1.8660761 1.8660761 (469.21225, 4863.474)(470.21518, 1440.9567)(471.2059, 690.23) 12 470.2196 470.2196@1.8660761 - Kanamycin 1.8806869 C01822 Kanamycin [ C18 H36 N4 O11, mfg=60.75, db=60.76, overall=60.75, CAS ID=, KEGG ID=C01822, METLIN ID=43223 ] (483.22748, 5638.9453)(484.2305, 1567.0604)(485.22867, 698.4577) 33 484.235 Kanamycin - PA(20:2(11Z,14Z)/0:0) 1.8813349 PA(20:2(11Z,14Z)/0:0) [ C23 H43 O7 P, db=57.78, overall=28.89, Lipid ID=LMGP10050027, METLIN ID=82346 ] (497.24326, 3662.2734)(498.24634, 1115.3124) 29 498.2506 PA(20:2(11Z,14Z)/0:0) - LMGP10050027 789.9812@1.8724024 1.8724024 (788.9739, 2094.325)(789.9776, 717.42) 2 789.9812 789.9812@1.8724024 - C41 H69 N8 O2 S 1.8640131 [ C41 H69 N8 O2 S, mfg=99.34, overall=99.34 ] (736.51855, 81670.98)(737.52155, 38912.164)(738.5228, 13093.711)(739.52374, 3421.0125)(740.5252, 862.51056) 37 737.5258 C41 H69 N8 O2 S - 1039.028@1.8697084 1.8697084 (1038.0203, 3052.1404)(1039.0225, 1190.7418)(1040.0376, 2672.63)(1041.04, 779.99) 21 1039.028 1039.028@1.8697084 - C9 H7 N4 O2 S3 1.881467 [ C9 H7 N4 O2 S3, mfg=75.42, overall=75.42 ] (297.9647, 4690.0674)(298.96658, 1102.0132)(299.97052, 902.0885) 36 298.972 C9 H7 N4 O2 S3 - Succinic acid 1.8672279 C00042 Succinic acid [ C4 H6 O4, mfg=87.61, db=87.61, overall=87.61, CAS ID=110-15-6, Lipid ID=LMFA01170043, KEGG ID=C00042, HMP ID=HMDB00254, METLIN ID=114 ] 110-15-6 (117.01944, 114087.81)(118.02288, 5485.6147)(99.00885, 9800.673)(100.01219, 1033.4) 37 118.0267 Succinic acid HMDB00254 - LMFA01170043 Propionic acid 1.8676617 C00163 Propionic acid [ C3 H6 O2, mfg=86.85, db=86.85, overall=86.85, CAS ID=79-09-4, Lipid ID=LMFA01010003, KEGG ID=C00163, HMP ID=HMDB00237, METLIN ID=3215 ] 79-09-4 (147.0662, 2173.895)(73.02956, 35942.797)(74.03294, 1794.8685) 37 74.0368 Propionic acid HMDB00237 - LMFA01010003 917.5507@1.8724111 1.8724111 (916.54395, 2733.894)(917.5471, 1532.7916)(918.5478, 943.48) 18 917.5507 917.5507@1.8724111 - 272.9703@1.87 1.87 (271.963, 1821.38)(272.9603, 607.03) 1 272.9703 272.9703@1.87 - 298.0523@1.8709416 1.8709416 (297.0455, 3112.9065)(298.0481, 689.64667) 12 298.0523 298.0523@1.8709416 - 141.0179@1.8823086 1.8823086 (140.01039, 3081.0215)(141.01967, 931.195) 19 141.0179 141.0179@1.8823086 - C26 H16 N15 O10 1.8810031 [ C26 H16 N15 O10, mfg=74.70, overall=74.70 ] (697.11383, 3773.1172)(698.1157, 1068.7783) 29 698.1211 C26 H16 N15 O10 - 344.9764@1.879 1.879 (343.9692, 877.11) 1 344.9764 344.9764@1.879 - C18 H22 N4 O12 S 1.8812125 [ C18 H22 N4 O12 S, mfg=93.89, overall=93.89 ] (517.0879, 11910.954)(518.0903, 2187.0344)(519.09155, 740.2183) 36 518.0951 C18 H22 N4 O12 S - C3 H2 N2 O2 1.8808453 [ C3 H2 N2 O2, mfg=41.39, overall=41.39 ] (195.01482, 995.6167)(97.0044, 38339.29)(98.00749, 1629.5514)(99.00874, 11867.748)(100.0117, 746.37) 37 98.0117 C3 H2 N2 O2 - Allantoin 1.8811419 C01551 Allantoin [ C4 H6 N4 O3, mfg=99.04, db=99.04, overall=99.04, CAS ID=97-59-6, KEGG ID=C01551, HMP ID=HMDB00462, METLIN ID=89 ] 97-59-6 (351.05737, 1439.2104)(315.08063, 3880.1182)(316.0823, 894.56866)(193.01389, 1920.2927)(157.03696, 227522.38)(158.03958, 12941.754)(159.04106, 2140.5625) 37 158.0442 Allantoin HMDB00462 - 223.0326@1.8816458 1.8816458 (222.02515, 2039.79)(223.0363, 526.05) 3 223.0326 223.0326@1.8816458 - C9 H14 N4 O10 1.8812767 [ C9 H14 N4 O10, mfg=95.11, overall=95.11 ] (337.06244, 40673.734)(338.06497, 4776.958)(339.0676, 1038.7228) 37 338.0697 C9 H14 N4 O10 - C20 H N O5 S 1.8819718 [ C20 H N O5 S, mfg=60.53, overall=60.53 ] (365.95166, 2521.3801)(366.9455, 680.2491) 21 366.9593 C20 H N O5 S - C3 H5 N3 O2 1.8815119 [ C3 H5 N3 O2, mfg=99.54, overall=99.54 ] (114.03094, 74784.41)(115.033394, 3619.3127)(116.03552, 780.464) 36 115.0383 C3 H5 N3 O2 - C28 H54 O7 S2 1.88522 [ C28 H54 O7 S2, mfg=90.08, overall=90.08 ] (565.3237, 24636.668)(566.3267, 7801.8877)(567.32935, 3789.8433)(568.3323, 1786.015) 22 566.3309 C28 H54 O7 S2 - C34 H44 N4 O3 S 1.8844486 [ C34 H44 N4 O3 S, mfg=87.76, overall=87.76 ] (587.30554, 6783.379)(588.30865, 2586.7737)(589.3115, 1304.08) 20 588.3131 C34 H44 N4 O3 S - 200.949@1.8780147 1.8780147 (235.91866, 2421.8232)(199.94193, 3721.4214)(200.94914, 755.592) 15 200.949 200.949@1.8780147 - 470.2191@1.8887267 1.8887267 (469.2118, 5107.6157)(470.21497, 1421.8453)(471.20856, 718.72595) 24 470.2191 470.2191@1.8887267 - 789.9817@1.9191725 1.9191725 (788.9746, 2458.8994)(789.978, 719.53) 13 789.9817 789.9817@1.9191725 - 359.14@1.9049325 1.9049325 (358.13284, 2853.3525)(359.13608, 828.85205) 8 359.14 359.14@1.9049325 - 434.1205@1.9308735 1.9308735 (433.11343, 3823.9026)(434.11636, 1065.3278)(435.1167, 633.67) 16 434.1205 434.1205@1.9308735 - 2-Methylbutyrylglycine 1.9425317 2-Methylbutyrylglycine [ C7 H13 N O3, mfg=76.96, db=76.95, overall=76.95, CAS ID=52320-67-9, HMP ID=HMDB00339, METLIN ID=5328 ] 52320-67-9 (317.16946, 871.6675)(158.08232, 15622.151)(159.0875, 1840.6383) 35 159.0896 2-Methylbutyrylglycine HMDB00339 - 119.0309@1.941 1.941 (118.0236, 1060.98) 1 119.0309 119.0309@1.941 - 117.079@1.9408469 1.9408469 (116.07194, 1666.3701) 3 117.079 117.079@1.9408469 - C9 H20 O3 S2 1.9976696 [ C9 H20 O3 S2, mfg=86.63, overall=86.63 ] (239.07729, 6847.293)(240.08086, 927.1969)(241.0835, 547.85) 28 240.0847 C9 H20 O3 S2 - 190.059@2.0014842 2.0014842 (225.0262, 683.34)(189.0518, 5394.51)(190.05478, 830.615) 11 190.059 190.059@2.0014842 - 338.9667@2.014463 2.014463 (337.95938, 8020.395)(338.96112, 1933.1978)(339.96207, 731.165) 17 338.9667 338.9667@2.014463 - Xanthine 2.0160277 C00385 Xanthine [ C5 H4 N4 O2, mfg=97.76, db=97.76, overall=97.76, CAS ID=69-89-6, KEGG ID=C00385, HMP ID=HMDB00292, METLIN ID=82 ] 69-89-6 (303.06042, 1454.0801)(304.0554, 680.96)(151.0263, 294349.88)(152.02963, 21393.814)(153.0308, 2518.2256)(154.0324, 353.69) 22 152.0337 Xanthine HMDB00292 - 464.2086@2.0178967 2.0178967 (463.2014, 7868.904)(464.20444, 2167.7412)(465.2034, 974.23114) 18 464.2086 464.2086@2.0178967 - 326.0485@2.0168436 2.0168436 (325.04135, 8854.853)(326.044, 1657.3586)(327.0519, 659.2) 16 326.0485 326.0485@2.0168436 - 492.2397@2.0178406 2.0178406 (491.23264, 4995.423)(492.23593, 1640.4088)(493.2342, 721.12) 18 492.2397 492.2397@2.0178406 - 352.9826@2.0156877 2.0156877 (351.9751, 2995.2437)(352.97717, 842.0933) 14 352.9826 352.9826@2.0156877 - 478.2241@2.0174513 2.0174513 (477.217, 8217.77)(478.21994, 2361.8916)(479.21927, 957.8775)(480.2199, 168.98) 18 478.2241 478.2241@2.0174513 - 109.0277@2.0176592 2.0176592 (108.020424, 10101.915)(109.02555, 1124.9667) 15 109.0277 109.0277@2.0176592 - 250.0286@2.062151 2.062151 (249.02136, 5343.105)(250.02498, 775.095) 14 250.0286 250.0286@2.062151 - 207.0255@2.063 2.063 (206.0182, 1550.49) 1 207.0255 207.0255@2.063 - 220.0353@2.054111 2.054111 (219.02774, 2555.775)(220.0303, 925.85) 2 220.0353 220.0353@2.054111 - 218.0219@2.1101243 2.1101243 (217.01436, 8656.741) 12 218.0219 218.0219@2.1101243 - 334.1013@2.107 2.107 (333.094, 2001.89) 1 334.1013 334.1013@2.107 - 232.039@2.1058323 2.1058323 (231.03136, 4066.1921) 14 232.039 232.039@2.1058323 - 391.9498@2.1124942 2.1124942 (390.9422, 1773.906)(391.9414, 750.06) 5 391.9498 391.9498@2.1124942 - DCI 2.1149712 C11772 DCI [ C11 H15 Cl2 N O, mfg=45.66, db=45.66, overall=45.66, CAS ID=59-61-0, KEGG ID=C11772, METLIN ID=69209 ] 59-61-0 (246.0451, 9684.319) 24 247.0526 DCI - 192.024@2.1153417 2.1153417 (383.0417, 1165.81)(191.01714, 3394.9968) 10 192.024 192.024@2.1153417 - 231.0423@2.1104581 2.1104581 (230.0353, 3217.5117) 11 231.0423 231.0423@2.1104581 - 202.0496@2.1133204 2.1133204 (201.04268, 9646.268) 4 202.0496 202.0496@2.1133204 - 246.0615@2.1155193 2.1155193 (245.053, 7183.9844) 11 246.0615 246.0615@2.1155193 - 242.9728@2.1140246 2.1140246 (241.96558, 2025.3981)(223.95451, 1879.28) 5 242.9728 242.9728@2.1140246 - 292.0649@2.1147525 2.1147525 (291.05487, 3037.1738)(292.06964, 1478.435)(293.0666, 2016.87) 5 292.0649 292.0649@2.1147525 - 152.0335@2.11406 2.11406 (303.0631, 2087.57)(151.02638, 15682.65)(152.03448, 2206.2532)(153.0281, 1005.54407) 8 152.0335 152.0335@2.11406 - C16 H2 N S3 2.1134079 [ C16 H2 N S3, mfg=79.27, overall=79.27 ] (302.9285, 4167.4414)(303.9281, 1142.9321)(304.92603, 937.3291) 32 303.936 C16 H2 N S3 - 244.0987@2.1159523 2.1159523 (243.09103, 5232.269) 9 244.0987 244.0987@2.1159523 - 290.097@2.0885727 2.0885727 (289.08884, 4541.3467)(290.0993, 1457.99)(291.0893, 4049.55) 3 290.097 290.097@2.0885727 - 214.0221@2.1146278 2.1146278 (213.01526, 6399.931)(214.018, 1079.9323)(215.02193, 1696.918) 9 214.0221 214.0221@2.1146278 - 307.0526@2.1372557 2.1372557 (306.04596, 4196.1553) 2 307.0526 307.0526@2.1372557 - 263.0458@2.10815 2.10815 (262.03842, 12841.861)(244.0251, 2048.24) 14 263.0458 263.0458@2.10815 - Spirodilactone 2.1147382 C06986 Spirodilactone [ C11 H8 O4, mfg=69.20, db=69.21, overall=69.20, CAS ID=, KEGG ID=C06986, METLIN ID=63983 ] (443.057, 633.05)(203.03503, 49114.355)(204.03764, 6927.9204)(205.0337, 5478.33) 35 204.0422 Spirodilactone - 131.0583@2.1163378 2.1163378 (130.05106, 3799.3108)(112.0405, 2031.315) 11 131.0583 131.0583@2.1163378 - Decursinol 2.107255 C09259 Decursinol [ C14 H14 O4, mfg=69.04, db=69.04, overall=69.04, CAS ID=23458-02-8, KEGG ID=C09259, METLIN ID=67559 ] 23458-02-8 (245.08206, 24052.834)(246.08397, 3109.3735)(247.08057, 2437.2246) 35 246.0893 Decursinol - 323.07@2.1307478 2.1307478 (322.06366, 2133.5732) 9 323.07 323.07@2.1307478 - C10 H2 N4 S 2.115983 [ C10 H2 N4 S, mfg=66.01, overall=66.01 ] (208.99243, 4737.63)(209.99283, 1045.646)(210.9909, 1082.7) 10 209.9999 C10 H2 N4 S - 3,5-Dihydroxy-1,4-naphthoquinone 2.1146555 C04110 3,5-Dihydroxy-1,4-naphthoquinone [ C10 H6 O4, mfg=45.95, db=45.54, overall=45.74, KEGG ID=C04110, METLIN ID=66115 ] (379.04672, 848.7967)(189.0202, 4752.161)(190.02032, 1423.6117)(191.0186, 1869.4899) 33 190.027 3,5-Dihydroxy-1,4-naphthoquinone - C10 H7 N2 O3 2.1145358 [ C10 H7 N2 O3, mfg=47.41, overall=47.41 ] (202.0386, 34426.71) 31 203.0458 C10 H7 N2 O3 - 368.2281@2.1162658 2.1162658 (367.2261, 1509.8357) 7 368.2281 368.2281@2.1162658 - 286.9798@2.1147723 2.1147723 (285.97235, 2698.4968)(267.96216, 1286.065) 14 286.9798 286.9798@2.1147723 - C4 H2 O3 S2 2.1162775 [ C4 H2 O3 S2, mfg=59.59, overall=59.59 ] (160.93575, 16213.38)(161.93596, 2295.0503)(162.93565, 884.6772)(142.9252, 2738.495)(143.9309, 693.97) 35 161.9431 C4 H2 O3 S2 - 346.9469@2.1145513 2.1145513 (345.93863, 2359.1458) 7 346.9469 346.9469@2.1145513 - Debromohymenialdisine 2.1098592 C19897 Debromohymenialdisine [ C11 H11 N5 O2, mfg=38.92, db=38.95, overall=38.94, KEGG ID=C19897, METLIN ID=73418 ] (489.18066, 758.9267)(244.08551, 17717.31) 36 245.0928 Debromohymenialdisine - 280.9233@2.1137667 2.1137667 (279.91617, 1926.08)(280.9154, 747.65) 6 280.9233 280.9233@2.1137667 - C10 H18 N3 O2 S2 2.1184442 [ C10 H18 N3 O2 S2, mfg=47.46, overall=47.46 ] (275.07526, 9204.103)(276.07654, 2454.3833)(277.07285, 3578.639)(278.084, 906.94)(279.089, 3608.23)(257.0664, 1503.03) 22 276.0819 C10 H18 N3 O2 S2 - C12 H3 Cl N5 O2 S2 2.112822 [ C12 H3 Cl N5 O2 S2, mfg=69.14, overall=69.14 ] (346.93518, 2810.5537)(347.93405, 891.0926)(348.931, 1192.1) 18 347.9426 C12 H3 Cl N5 O2 S2 - 342.0204@2.1155643 2.1155643 (341.01334, 3477.2375)(342.01517, 1001.81995)(343.01315, 1106.8633)(323.0033, 2354.87) 4 342.0204 342.0204@2.1155643 - 218.0428@2.1284142 2.1284142 (217.03618, 27446.76) 10 218.0428 218.0428@2.1284142 - 165.9917@2.1146817 2.1146817 (330.9781, 2075.465)(331.97797, 1027.8)(332.9771, 1167.91)(164.98433, 3226.6497) 6 165.9917 165.9917@2.1146817 - 219.0389@2.1083672 2.1083672 (218.03151, 33253.52) 21 219.0389 219.0389@2.1083672 - 343.2089@2.1149898 2.1149898 (342.2016, 1827.435) 2 343.2089 343.2089@2.1149898 - 225.9584@2.1229742 2.1229742 (450.9086, 905.4261)(224.95084, 2701.432)(225.95242, 780.6575) 16 225.9584 225.9584@2.1229742 - 416.2649@2.1156573 2.1156573 (415.2542, 3643.2488)(416.2601, 1086.266) 9 416.2649 416.2649@2.1156573 - 205.95@2.1146677 2.1146677 (204.94287, 4679.267)(205.94301, 880.334)(186.93437, 5367.105) 19 205.95 205.95@2.1146677 - 340.0289@2.1165583 2.1165583 (339.02304, 2215.3264)(321.00977, 1555.11) 3 340.0289 340.0289@2.1165583 - 278.011@2.113 2.113 (277.0037, 1888.53) 1 278.011 278.011@2.113 - 313.9723@2.1148024 2.1148024 (312.96533, 4335.2417)(313.971, 1377.7147)(314.9717, 1264.556) 22 313.9723 313.9723@2.1148024 - C5 H15 Cl2 N4 O3 S 2.1167922 [ C5 H15 Cl2 N4 O3 S, mfg=47.61, overall=47.61 ] (280.01688, 2979.6836)(262.005, 966.09) 11 281.0236 C5 H15 Cl2 N4 O3 S - 280.1713@2.1190403 2.1190403 (279.16354, 2567.6213) 7 280.1713 280.1713@2.1190403 - 341.023@2.1151662 2.1151662 (340.01593, 3818.974)(341.0144, 3218.81)(342.0174, 1191.81)(322.00543, 2511.295)(323.0059, 824.7) 5 341.023 341.023@2.1151662 - C11 H11 Cl N5 O2 2.116461 [ C11 H11 Cl N5 O2, mfg=74.06, overall=74.06 ] (279.05295, 5981.6865)(280.0534, 1660.3679)(281.0509, 2046.8567)(261.0464, 18374.86) 30 280.0597 C11 H11 Cl N5 O2 - C15 H7 Cl N2 O3 2.117061 [ C15 H7 Cl N2 O3, mfg=81.11, overall=40.56 ] (332.98053, 1006.8125)(297.00552, 8083.172)(298.00986, 1536.2394)(299.00735, 2108.0264)(300.015, 525.41)(278.99554, 1924.1449) 22 298.013 C15 H7 Cl N2 O3 - 6-Nitrochrysene 2.1179392 C19271 6-Nitrochrysene [ C18 H11 N O2, mfg=46.48, db=46.35, overall=46.41, CAS ID=7496-02-8, KEGG ID=C19271, METLIN ID=72989 ] 2/8/7496 (308.0478, 2517.4446) 13 309.0549 6-Nitrochrysene - Lauryl hydrogen sulfate - 2.119083 2.119083 C11166 Lauryl hydrogen sulfate [ C12 H26 O4 S, mfg=94.94, db=94.92, overall=94.93, CAS ID=151-21-3, KEGG ID=C11166, HMP ID=HMDB05004, METLIN ID=58284 ] 151-21-3 (531.29895, 3897.72)(532.30194, 1693.7198)(265.1476, 15157.811)(266.1509, 2558.2441)(267.14886, 1157.7701) 36 266.1548 Lauryl hydrogen sulfate - 2.119083 HMDB05004 - 297.0164@2.1169727 2.1169727 (296.00916, 7581.59)(277.9985, 1925.1934) 12 297.0164 297.0164@2.1169727 - C7 H4 N6 O3 2.116152 [ C7 H4 N6 O3, mfg=64.03, overall=64.03 ] (255.0058, 1374.495)(219.02798, 42026.21)(220.03404, 3133.4084)(221.03036, 5314.739)(222.03633, 845.1066)(223.02805, 1208.455) 34 220.0351 C7 H4 N6 O3 - 262.0541@2.1138468 2.1138468 (261.04752, 12067.647) 7 262.0541 262.0541@2.1138468 - 330.9868@2.1167428 2.1167428 (329.9823, 1878.4338)(311.96835, 4519.422) 10 330.9868 330.9868@2.1167428 - 264.0425@2.1214397 2.1214397 (299.009, 1165.02)(263.03592, 8735.406)(264.0411, 3505.8918)(265.0373, 6654.542)(266.0393, 1611.5815)(267.0358, 2767.46) 19 264.0425 264.0425@2.1214397 - 352.19@2.1194673 2.1194673 (351.18195, 1490.6973) 7 352.19 352.19@2.1194673 - C9 H5 N2 O6 2.102601 [ C9 H5 N2 O6, mfg=56.52, overall=56.52 ] (271.9825, 584.47)(236.00853, 5228.596)(237.0037, 1167.12) 21 237.0162 C9 H5 N2 O6 - 415.2621@2.1188934 2.1188934 (414.2558, 2286.356) 5 415.2621 415.2621@2.1188934 - 160.9469@2.1183438 2.1183438 (159.9396, 5234.1865) 10 160.9469 160.9469@2.1183438 - 356.9819@2.114 2.114 (748.9314, 966.46)(355.9754, 2409.66) 1 356.9819 356.9819@2.114 - 312.9756@2.116804 2.116804 (311.96857, 3457.4736) 11 312.9756 312.9756@2.116804 - 308.2013@2.1199577 2.1199577 (307.19434, 1659.8867)(308.1969, 854.03) 6 308.2013 308.2013@2.1199577 - 170.0059@2.1167126 2.1167126 (374.98535, 1741.95)(168.99875, 7112.457) 10 170.0059 170.0059@2.1167126 - C17 H28 O3 S - 2.1176393 2.1176393 [ C17 H28 O3 S, mfg=99.33, overall=99.33 ] (311.1686, 135442.62)(312.17175, 26446.271)(313.16858, 7432.1743)(314.16956, 1616.1174) 36 312.1759 C17 H28 O3 S - 2.1176393 - 355.9883@2.1158218 2.1158218 (354.98215, 1380.6799) 2 355.9883 355.9883@2.1158218 - 253.0093@2.117331 2.117331 (252.00214, 9076.6045)(233.9927, 630.17) 15 253.0093 253.0093@2.117331 - C6 H12 N3 O S3 2.1163754 [ C6 H12 N3 O S3, mfg=82.39, overall=82.39 ] (237.00589, 10837.876)(238.00714, 1758.9722)(239.00487, 2076.1045) 32 238.0131 C6 H12 N3 O S3 - 2-Naphthaleneacetic acid, 6-(sulfooxy)- 2.1168876 2-Naphthaleneacetic acid, 6-(sulfooxy)- [ C12 H10 O6 S, mfg=66.35, db=66.33, overall=66.34, CAS ID=91488-22-1, METLIN ID=1381 ] 91488-22-1 (281.0133, 5203.8457)(282.01355, 1057.2938)(283.01456, 1005.98)(263.00208, 2001.14) 16 282.0199 2-Naphthaleneacetic acid, 6-(sulfooxy)- - C19 H32 O3 S - 2.117584 2.117584 [ C19 H32 O3 S, mfg=99.32, overall=99.32 ] (339.1998, 77815.55)(340.20297, 17602.068)(341.2005, 5027.6943)(342.2016, 1029.9431) 36 340.207 C19 H32 O3 S - 2.117584 - 260.0652@2.1166666 2.1166666 (259.05838, 3823.8403)(241.051, 1363.61) 14 260.0652 260.0652@2.1166666 - C10 H9 N2 O 2.1157038 [ C10 H9 N2 O, mfg=47.00, overall=47.00 ] (345.13525, 2127.297)(172.06322, 2786.1123) 13 173.0716 C10 H9 N2 O - 275.0842@2.1158767 2.1158767 (274.077, 7827.0815)(256.0696, 949.51) 28 275.0842 275.0842@2.1158767 - 261.0601@2.1169605 2.1169605 (260.05283, 6348.5195) 17 261.0601 261.0601@2.1169605 - 296.0228@2.1170716 2.1170716 (295.01535, 6324.423)(277.0025, 1509.73) 7 296.0228 296.0228@2.1170716 - C18 H30 O3 S - 2.117667 2.117667 [ C18 H30 O3 S, mfg=99.36, overall=99.36 ] (361.16202, 1337.6652)(362.1649, 830.59)(325.1843, 133987.44)(326.18744, 28023.477)(327.18445, 7753.404)(328.1833, 1723.5288) 36 326.1915 C18 H30 O3 S - 2.117667 - 362.2123@2.1147077 2.1147077 (397.1795, 592.89)(361.20523, 3501.6562)(362.20782, 1162.9288)(363.2035, 1033.33) 13 362.2123 362.2123@2.1147077 - C26 H40 N2 O4 2.1182194 [ C26 H40 N2 O4, mfg=76.41, overall=76.41 ] (443.29205, 3268.2158)(444.29315, 1039.6125) 17 444.3 C26 H40 N2 O4 - C16 H26 O3 S - 2.1177502 2.1177502 [ C16 H26 O3 S, mfg=99.70, overall=99.70 ] (333.13193, 4141.2134)(297.15292, 46054.67)(298.15613, 8947.295)(299.15192, 3283.0718)(300.15143, 669.96) 36 298.1603 C16 H26 O3 S - 2.1177502 - 332.0397@2.1161659 2.1161659 (367.0088, 1224.14)(331.03387, 2175.425) 6 332.0397 332.0397@2.1161659 - 781.5516@2.1198502 2.1198502 (780.5441, 4057.9397)(781.5478, 2023.1943)(782.5498, 1073.18) 15 781.5516 781.5516@2.1198502 - 80.9646@2.1242774 2.1242774 (79.95734, 18427.443)(80.9649, 1118.9137) 24 80.9646 80.9646@2.1242774 - 252.0145@2.117662 2.117662 (251.00854, 4896.3438) 9 252.0145 252.0145@2.117662 - C14 H15 N2 O3 2.1135254 [ C14 H15 N2 O3, mfg=47.60, overall=47.60 ] (517.2105, 1236.72)(258.10092, 3192.4102) 10 259.1077 C14 H15 N2 O3 - 279.0061@2.1182733 2.1182733 (277.9986, 2522.8926) 4 279.0061 279.0061@2.1182733 - 121.9848@2.1134229 2.1134229 (242.96265, 2849.56)(120.97729, 1577.4238)(102.9659, 772.68) 16 121.9848 121.9848@2.1134229 - 184.1115@2.1188014 2.1188014 (403.19037, 730.235)(219.0807, 4888.009)(220.08353, 937.9)(221.08345, 1309.9401)(183.10274, 1483.5387) 8 184.1115 184.1115@2.1188014 - 202.0811@2.115588 2.115588 (201.07324, 3669.8474)(183.0656, 1805.22) 7 202.0811 202.0811@2.115588 - 209.0021@2.1330345 2.1330345 (207.9956, 3152.7122) 14 209.0021 209.0021@2.1330345 - C11 H10 O3 S2 2.116701 [ C11 H10 O3 S2, mfg=87.58, overall=87.58 ] (288.97797, 1073.2949)(252.99869, 11788.349)(254.00206, 1727.8638)(255.00107, 1529.704)(234.9894, 1356.27) 30 254.0058 C11 H10 O3 S2 - 408.1926@2.1146793 2.1146793 (407.18643, 1979.5133)(408.1893, 628.6) 3 408.1926 408.1926@2.1146793 - 367.0201@2.115362 2.115362 (366.0127, 2043.6768) 3 367.0201 367.0201@2.115362 - 191.0267@2.1161628 2.1161628 (381.0456, 1613.26)(190.02, 2876.7485) 7 191.0267 191.0267@2.1161628 - 308.0892@2.1193087 2.1193087 (307.08215, 2575.845)(308.0765, 829.1) 2 308.0892 308.0892@2.1193087 - 3-(a-Naphthoxy)lactic acid 2.1195114 3-(a-Naphthoxy)lactic acid [ C13 H12 O4, mfg=47.51, db=82.83, overall=65.17, CAS ID=10476-54-7, METLIN ID=2176 ] 10476-54-7 (249.07625, 2969.7112)(250.07812, 832.89185)(231.06644, 36778.438)(232.07002, 4140.7173)(233.06616, 2442.1587) 25 250.0841 3-(a-Naphthoxy)lactic acid - 2-Hydroxycaproic acid 2.1207018 2-Hydroxycaproic acid [ C6 H12 O3, mfg=86.26, db=86.26, overall=86.26, CAS ID=6064-63-7, HMP ID=HMDB01624, METLIN ID=6332 ] 6064-63-7 (131.07124, 16540.697)(132.07468, 1433.7175) 19 132.0785 2-Hydroxycaproic acid HMDB01624 - 259.0687@2.1160223 2.1160223 (258.0614, 1955.385)(240.0498, 791.67) 2 259.0687 259.0687@2.1160223 - 328.2614@2.1195712 2.1195712 (327.25378, 3980.1372)(328.25705, 1034.386) 8 328.2614 328.2614@2.1195712 - 3-Amino-4,7-dihydroxy-8-methylcoumarin 2.1206062 C12466 3-Amino-4,7-dihydroxy-8-methylcoumarin [ C10 H9 N O4, db=36.31, overall=36.31, CAS ID=, KEGG ID=C12466, METLIN ID=64584 ] (206.04648, 5655.874)(207.0544, 2063.425) 21 207.0536 3-Amino-4,7-dihydroxy-8-methylcoumarin - 324.0691@2.1153886 2.1153886 (323.059, 3134.494)(324.05826, 1112.735)(305.05273, 2438.59) 10 324.0691 324.0691@2.1153886 - 395.1084@2.116 2.116 (394.1011, 1098.11) 1 395.1084 395.1084@2.116 - 354.2157@2.1186404 2.1186404 (353.20935, 3529.114)(354.21423, 919.99054)(355.19946, 835.73206) 19 354.2157 354.2157@2.1186404 - 82.9608@2.115887 2.115887 (81.9535, 1446.835) 4 82.9608 82.9608@2.115887 - Succinic acid - 2.118289 2.118289 C00042 Succinic acid [ C4 H6 O4, mfg=79.48, db=79.48, overall=79.48, CAS ID=110-15-6, Lipid ID=LMFA01170043, KEGG ID=C00042, HMP ID=HMDB00254, METLIN ID=114 ] 110-15-6 (235.04578, 2699.5364)(236.056, 2084.33)(117.01944, 14155.757)(118.02345, 1299.6837)(99.008804, 8270.148)(100.01133, 1000.50415) 35 118.0267 Succinic acid - 2.118289 HMDB00254 - LMFA01170043 223.9961@2.1178222 2.1178222 (258.9639, 1078.315)(222.99066, 1764.5449) 2 223.9961 223.9961@2.1178222 - 260.9699@2.119123 2.119123 (259.96262, 8206.554)(260.96448, 1810.8268)(261.96457, 811.48254) 15 260.9699 260.9699@2.119123 - Botrydial - 2.1188974 2.1188974 C09622 Botrydial [ C17 H26 O5, mfg=78.93, db=78.82, overall=78.87, KEGG ID=C09622, METLIN ID=53517 ] (309.17093, 5528.416)(310.17288, 1267.0754)(291.15796, 767.62) 23 310.178 Botrydial - 2.1188974 - Embelin - 2.1210034 2.1210034 C10342 Embelin [ C17 H26 O4, mfg=96.77, db=96.77, overall=96.77, CAS ID=550-24-3, KEGG ID=C10342, METLIN ID=43201 ] 550-24-3 (293.17654, 29944.674)(294.17957, 5711.568)(295.18027, 1341.1775)(275.16473, 2169.8674)(276.166, 781.42004) 32 294.1836 Embelin - 2.1210034 - C14 H N S2 2.1213036 [ C14 H N S2, mfg=87.37, overall=87.37 ] (245.94734, 47055.688)(246.94902, 7830.9243)(247.94914, 2544.7925)(248.95685, 131.795) 35 246.9546 C14 H N S2 - 324.1771@2.119364 2.119364 (359.14526, 1363.88)(323.16968, 3089.4966)(324.17212, 951.1145) 14 324.1771 324.1771@2.119364 - 231.0773@2.1304483 2.1304483 (230.06992, 26374.787) 22 231.0773 231.0773@2.1304483 - 357.9801@2.1137562 2.1137562 (356.9726, 2228.3362)(357.981, 986.54)(358.9749, 1012.96) 5 357.9801 357.9801@2.1137562 - 382.2413@2.119081 2.119081 (417.20978, 1685.2544)(418.2152, 731.92)(381.23505, 1363.6624) 9 382.2413 382.2413@2.119081 - C20 H8 N O3 2.1363857 [ C20 H8 N O3, mfg=78.72, overall=78.72 ] (345.0248, 845.08)(309.0446, 3493.356)(310.0468, 750.66) 23 310.0518 C20 H8 N O3 - 363.8829@2.116 2.116 (362.8757, 2947.93)(363.8768, 1077.19) 1 363.8829 363.8829@2.116 - C6 H12 N3 S 2.1184916 [ C6 H12 N3 S, mfg=88.32, overall=88.32 ] (157.06793, 23518.326)(158.0723, 2092.4482)(159.06618, 1884.8596) 30 158.0752 C6 H12 N3 S - 230.0817@2.1270401 2.1270401 (229.07507, 8942.311)(211.062, 800.64) 16 230.0817 230.0817@2.1270401 - C6 H O8 S 2.1199598 [ C6 H O8 S, mfg=76.02, overall=76.02 ] (231.93176, 77264.54)(232.93283, 12963.616)(233.93301, 4046.612)(234.93259, 325.81158) 31 232.939 C6 H O8 S - 319.0873@2.128649 2.128649 (354.0544, 1479.7)(318.08173, 2922.2122) 10 319.0873 319.0873@2.128649 - Lactaldehyde - 2.1190975 2.1190975 C05999 Lactaldehyde [ C3 H6 O2, mfg=62.80, db=62.80, overall=62.80, CAS ID=598-35-6, KEGG ID=C05999, HMP ID=HMDB03052, METLIN ID=3214 ] 598-35-6 (147.0661, 897.90094)(73.029526, 5535.8716)(74.0328, 918.09503) 28 74.0366 Lactaldehyde - 2.1190975 HMDB03052 - 350.2463@2.1171255 2.1171255 (349.2391, 1451.9) 4 350.2463 350.2463@2.1171255 - 5-Amino-1-ribofuranosylimidazole-4-carboxyamide 2.1273518 C04663 5-Amino-1-ribofuranosylimidazole-4-carboxyamide [ C9 H14 N4 O6, mfg=47.55, db=47.55, overall=47.55, KEGG ID=C04663, METLIN ID=66234 ] (273.08392, 3719.8203)(255.0753, 980.1433) 27 274.0928 5-Amino-1-ribofuranosylimidazole-4-carboxyamide - 393.0156@2.1193228 2.1193228 (392.00916, 1850.625)(393.0047, 1123.81) 2 393.0156 393.0156@2.1193228 - 333.0492@2.1188226 2.1188226 (332.04214, 1422.115) 2 333.0492 333.0492@2.1188226 - 353.0587@2.1360667 2.1360667 (352.05255, 1421.238) 5 353.0587 353.0587@2.1360667 - 169.0097@2.1181688 2.1181688 (168.00255, 2025.4252) 6 169.0097 169.0097@2.1181688 - 4,14-Dimethyl-hexadecanoic acid 2.120367 4,14-Dimethyl-hexadecanoic acid [ C18 H36 O2, mfg=85.60, db=85.57, overall=85.59, CAS ID=, Lipid ID=LMFA01020045, METLIN ID=4327 ] (283.26413, 6903.7773)(284.26715, 1435.9147) 17 284.2715 4,14-Dimethyl-hexadecanoic acid - LMFA01020045 C9 H14 Cl 2.1192367 [ C9 H14 Cl, mfg=47.52, overall=47.52 ] (349.1303, 546.14)(156.07126, 5697.682) 28 157.0787 C9 H14 Cl - 2-Hydroxyethanesulfonate 2.1209927 C05123 2-Hydroxyethanesulfonate [ C2 H6 O4 S, db=99.54, overall=49.77, CAS ID=107-36-8, KEGG ID=C05123, HMP ID=HMDB03903, METLIN ID=6987 ] 107-36-8 (286.96887, 3358.673)(287.97275, 1253.6091)(288.9687, 952.8)(124.99154, 119025.28)(125.99446, 3521.0835)(126.9885, 5371.4043) 37 125.9989 2-Hydroxyethanesulfonate HMDB03903 - 135.0691@2.1202173 2.1202173 (269.1328, 2093.1514)(270.13727, 849.535)(271.13632, 1533.3301)(134.06105, 1549.6439)(116.0492, 1473.4) 8 135.0691 135.0691@2.1202173 - 2,4-dimethyl-tetradecanoic acid 2.1204457 2,4-dimethyl-tetradecanoic acid [ C16 H32 O2, mfg=85.60, db=85.56, overall=85.58, METLIN ID=34599 ] (255.23288, 7301.391)(256.2364, 1436.0721) 16 256.2403 2,4-dimethyl-tetradecanoic acid - 322.2191@2.11888 2.11888 (357.1898, 1080.41)(321.21158, 2047.2384)(322.2104, 880.36) 7 322.2191 322.2191@2.11888 - C7 H12 O S 2.120481 [ C7 H12 O S, mfg=67.23, overall=67.23 ] (143.0521, 39220.586)(144.06345, 6761.882)(145.05197, 4022.4902) 34 144.0594 C7 H12 O S - C5 H O6 S 2.1196322 [ C5 H O6 S, mfg=74.27, overall=74.27 ] (376.89072, 1275.1256)(187.94185, 24115.555)(188.94286, 3843.5388)(189.94244, 1249.0997) 29 188.9492 C5 H O6 S - 307.0947@2.122033 2.122033 (306.08936, 1601.765) 2 307.0947 307.0947@2.122033 - C34 H54 O6 S3 2.1697118 [ C34 H54 O6 S3, mfg=85.10, overall=85.10 ] (653.3004, 4400.485)(654.30414, 1755.9131)(655.307, 997.196) 23 654.3076 C34 H54 O6 S3 - 245.0664@2.1180122 2.1180122 (244.0584, 3841.1067) 6 245.0664 245.0664@2.1180122 - 273.0974@2.1212876 2.1212876 (272.0903, 2492.1658) 12 273.0974 273.0974@2.1212876 - 237.1119@2.1195035 2.1195035 (236.10434, 9957.0205)(237.10913, 2074.5227)(238.1083, 766.28503) 20 237.1119 237.1119@2.1195035 - C8 H12 Cl 2.1211078 [ C8 H12 Cl, mfg=47.22, overall=47.22 ] (285.1179, 981.54)(142.05579, 9447.768) 27 143.0631 C8 H12 Cl - Methanesulfonic acid 2.1216273 C11145 Methanesulfonic acid [ C H4 O3 S, db=76.23, overall=76.23, CAS ID=75-75-2, KEGG ID=C11145, METLIN ID=68873 ] 75-75-2 (94.98084, 10634.049)(95.97829, 752.74)(96.9755, 875.13)(76.96995, 825.33374) 25 95.9881 Methanesulfonic acid - 329.1209@2.1200218 2.1200218 (364.0892, 3875.31)(328.11725, 1305.355) 2 329.1209 329.1209@2.1200218 - 366.0938@2.1339645 2.1339645 (401.0608, 982.68)(365.0875, 3353.8813)(366.09155, 1059.2717)(367.0723, 860.01)(347.0758, 1689.75) 8 366.0938 366.0938@2.1339645 - 161.0737@2.1211207 2.1211207 (357.1191, 716.8)(321.1366, 1718.2949)(160.06438, 873.7933)(142.05579, 12630.904) 3 161.0737 161.0737@2.1211207 - 390.0963@2.1253247 2.1253247 (389.09003, 1341.905) 2 390.0963 390.0963@2.1253247 - 5-Methyldeoxycytidine 2.1256495 C03592 5-Methyldeoxycytidine [ C10 H15 N3 O4, mfg=47.45, db=47.43, overall=47.44, CAS ID=838-07-3, KEGG ID=C03592, HMP ID=HMDB02224, METLIN ID=58109 ] 838-07-3 (276.07587, 5086.9287) 20 277.083 5-Methyldeoxycytidine HMDB02224 - 278.08@2.133853 2.133853 (277.07275, 6828.199)(278.0736, 1931.95)(279.07574, 2040.005) 17 278.08 278.08@2.133853 - 356.0571@2.1302133 2.1302133 (355.0501, 2420.6636)(356.05798, 996.1425)(357.0516, 1356.5266)(337.03854, 2303.4233) 8 356.0571 356.0571@2.1302133 - 285.2301@2.1360726 2.1360726 (320.197, 889.37)(284.22296, 2351.626)(285.2268, 935.38) 5 285.2301 285.2301@2.1360726 - 392.0909@2.1258245 2.1258245 (391.08398, 1583.3049) 2 392.0909 392.0909@2.1258245 - 312.0496@2.1010802 2.1010802 (311.0425, 5415.0674)(312.045, 1838.6201)(313.04022, 3943.44)(314.04282, 919.19) 11 312.0496 312.0496@2.1010802 - 352.1346@2.1541357 2.1541357 (351.12646, 1761.2091)(352.123, 1023.2)(333.11737, 4496.675) 11 352.1346 352.1346@2.1541357 - 346.019@2.1283708 2.1283708 (345.01212, 2740.232)(346.01498, 948.77997)(327.0044, 1148.37) 11 346.019 346.019@2.1283708 - 262.086@2.1322742 2.1322742 (261.0787, 22468.21)(262.08304, 2683.5122)(263.0886, 940.48) 9 262.086 262.086@2.1322742 - Angustibalin 2.1351895 C09293 Angustibalin [ C17 H20 O5, mfg=81.23, db=81.26, overall=81.24, CAS ID=10180-86-6, KEGG ID=C09293, METLIN ID=67579 ] 10180-86-6 (303.1257, 14964.502)(304.12854, 2501.9548)(305.1278, 1029.1053) 36 304.1332 Angustibalin - Evodiamine 2.1352677 C09187 Evodiamine [ C19 H17 N3 O, mfg=46.18, db=46.19, overall=46.19, CAS ID=518-17-2, KEGG ID=C09187, METLIN ID=67499 ] 518-17-2 (302.12924, 4616.3936) 17 303.1365 Evodiamine - 348.1397@2.1434562 2.1434562 (347.13315, 2194.949)(348.13547, 664.25336)(349.1367, 327.06) 11 348.1397 348.1397@2.1434562 - 164.0682@2.1466753 2.1466753 (199.03802, 35630.664)(200.04242, 3284.28)(201.03674, 12460.239)(163.06108, 2738.4412)(164.0687, 861.46)(145.0506, 1028.31) 23 164.0682 164.0682@2.1466753 - Sedoheptulose 2.145603 C02076 Sedoheptulose [ C7 H14 O7, mfg=90.39, db=90.39, overall=90.39, CAS ID=3019-74-7, KEGG ID=C02076, HMP ID=HMDB03219, METLIN ID=3344 ] 3019-74-7 (455.114, 1081.69)(209.06694, 17885.354)(210.07193, 1847.7023)(211.06906, 840.0901) 32 210.0742 Sedoheptulose HMDB03219 - C11 H18 O5 S 2.1366856 [ C11 H18 O5 S, mfg=89.14, overall=89.14 ] (261.07895, 41876.395)(262.08313, 4904.739)(263.084, 2140.2163) 27 262.0862 C11 H18 O5 S - 392.1461@2.152607 2.152607 (391.13843, 1662.4) 3 392.1461 392.1461@2.152607 - C20 H38 O5 S3 2.1489677 [ C20 H38 O5 S3, mfg=81.53, overall=81.53 ] (453.1782, 5351.8057)(454.1816, 1362.7898)(455.18982, 1231.3243) 30 454.185 C20 H38 O5 S3 - C22 H26 N4 O S2 2.1476586 [ C22 H26 N4 O S2, mfg=86.82, overall=86.82 ] (425.14682, 5483.921)(426.1506, 1596.1393)(427.1534, 788.23) 29 426.154 C22 H26 N4 O S2 - 394.0831@2.1509473 2.1509473 (393.0754, 1579.5057)(394.0811, 785.83) 7 394.0831 394.0831@2.1509473 - 372.0163@2.152436 2.152436 (371.00885, 2515.651)(372.01056, 838.595) 15 372.0163 372.0163@2.152436 - C10 H18 O6 S2 2.155749 [ C10 H18 O6 S2, mfg=91.16, overall=45.58 ] (297.04596, 7369.371)(298.0495, 1115.9099)(299.04587, 817.1883) 33 298.0531 C10 H18 O6 S2 - 2-Oxo-7-methylthioheptanoic acid 2.1542516 C17220 2-Oxo-7-methylthioheptanoic acid [ C8 H14 O3 S, mfg=80.70, db=67.31, overall=74.01, CAS ID=, KEGG ID=C17220, METLIN ID=64499 ] (379.1227, 14863.664)(380.1263, 2440.9832)(381.12842, 1166.1287)(225.03458, 7183.6343)(226.03778, 1286.3436)(227.03111, 2927.6697)(189.05882, 4391.4375) 23 190.0651 2-Oxo-7-methylthioheptanoic acid - 306.094@2.1491153 2.1491153 (305.0866, 5120.814)(306.0895, 1378.93) 10 306.094 306.094@2.1491153 - 458.1083@2.1582522 2.1582522 (457.1007, 2761.8606)(458.10297, 818.6212)(439.0894, 1456.93) 18 458.1083 458.1083@2.1582522 - 294.1834@2.1538205 2.1538205 (329.15247, 2944.1826)(330.1573, 938.02246)(331.1491, 1151.7424)(293.17627, 10501.939)(294.17892, 2414.1501) 4 294.1834 294.1834@2.1538205 - C6 H13 Cl O5 2.153484 [ C6 H13 Cl O5, mfg=94.90, overall=94.90 ] (399.0843, 1383.74)(199.03792, 47714.617)(200.04231, 4229.4473)(201.03627, 17184.586)(202.0393, 2275.55) 31 200.0451 C6 H13 Cl O5 - C13 H9 Cl N4 O S 2.1574233 [ C13 H9 Cl N4 O S, mfg=69.53, overall=69.53 ] (303.01163, 9638.099)(304.00912, 3172.7366)(305.00885, 4822.033)(306.00903, 517.065) 32 304.019 C13 H9 Cl N4 O S - 508.1773@2.157158 2.157158 (543.14685, 2689.1152)(544.1487, 1155.4285)(545.1451, 1180.1483)(507.17014, 7554.5635)(508.17322, 2058.8237)(509.17432, 1029.176) 18 508.1773 508.1773@2.157158 - C9 H16 Cl O3 2.156356 [ C9 H16 Cl O3, mfg=47.53, overall=47.53 ] (449.1268, 921.9425)(242.0487, 4840.488)(206.07205, 3062.4653)(188.06061, 1307.8201) 33 207.0793 C9 H16 Cl O3 - 377.1345@2.152643 2.152643 (376.127, 2707.6902) 13 377.1345 377.1345@2.152643 - 378.1318@2.1535268 2.1535268 (377.12506, 4115.9473)(359.11682, 1235.0801) 14 378.1318 378.1318@2.1535268 - C8 H12 N5 O2 S3 2.1578996 [ C8 H12 N5 O2 S3, mfg=70.80, overall=70.80 ] (305.00894, 3861.461)(306.01004, 961.3629)(306.99728, 804.1333) 18 306.0159 C8 H12 N5 O2 S3 - 440.0968@2.1590245 2.1590245 (475.06613, 7675.912)(476.0675, 2809.6226)(477.064, 2835.3523)(478.06613, 746.29004)(439.0911, 1512.1165)(440.09805, 1240.885)(441.098, 1948.93) 17 440.0968 440.0968@2.1590245 - Epibatidine 2.155493 C11690 Epibatidine [ C11 H13 Cl N2, mfg=72.64, db=72.62, overall=72.63, CAS ID=140111-52-0, KEGG ID=C11690, METLIN ID=69158 ] 140111-52-0 (243.04517, 19516.191)(244.04866, 3348.7837)(245.04358, 7236.649)(246.0446, 1100.63)(247.052, 1031.39)(207.06836, 10769.8)(208.07011, 1379.257)(209.06699, 12329.814)(210.07141, 1548.572)(189.06036, 4387.74) 37 208.0758 Epibatidine - C10 H18 Cl N3 O2 S2 2.1434956 [ C10 H18 Cl N3 O2 S2, mfg=47.62, overall=47.62 ] (346.02393, 872.365)(310.04562, 4831.2275) 21 311.0531 C10 H18 Cl N3 O2 S2 - C15 H26 Cl N3 O4 S 2.1585243 [ C15 H26 Cl N3 O4 S, mfg=47.62, overall=47.62 ] (378.12595, 7370.6035)(360.1158, 3317.95) 30 379.1329 C15 H26 Cl N3 O4 S - C12 H22 N3 O6 S 2.1570861 [ C12 H22 N3 O6 S, mfg=93.25, overall=93.25 ] (671.2387, 1037.235)(371.09253, 2857.7078)(372.0963, 1136.502)(373.09106, 1527.479)(335.11557, 68705.44)(336.11905, 9556.955)(337.12097, 2421.0146)(338.125, 463.54498) 37 336.1229 C12 H22 N3 O6 S - 648.1297@2.157 2.157 (647.1224, 1099.18) 1 648.1297 648.1297@2.157 - 270.0492@2.1581235 2.1581235 (269.0421, 3474.5767)(270.0502, 1102.9072)(271.0398, 1346.233) 33 270.0492 270.0492@2.1581235 - 2-Methoxyestrone 3-sulfate 2.1595879 C08358 2-Methoxyestrone 3-sulfate [ C19 H24 O6 S, mfg=89.24, db=89.32, overall=89.28, Lipid ID=LMST05020006, KEGG ID=C08358, METLIN ID=43186 ] (379.1227, 13239.924)(380.1264, 2143.114)(381.1263, 891.33325)(361.1139, 1451.38) 23 380.1299 2-Methoxyestrone 3-sulfate - LMST05020006 405.1296@2.1594987 2.1594987 (440.0984, 1087.6934)(404.12247, 1641.3915) 7 405.1296 405.1296@2.1594987 - 475.0765@2.1598573 2.1598573 (474.06897, 3268.3696) 16 475.0765 475.0765@2.1598573 - C10 H15 N12 S 2.1569529 [ C10 H15 N12 S, mfg=47.61, overall=47.61 ] (370.09543, 885.4423)(334.11902, 17257.703) 36 335.1264 C10 H15 N12 S - C19 H20 N10 S3 2.160704 [ C19 H20 N10 S3, mfg=89.42, overall=89.42 ] (483.0965, 3318.4697)(484.09848, 1036.7562)(485.0955, 752.87)(465.08707, 834.13666) 29 484.1039 C19 H20 N10 S3 - 423.1406@2.1634524 2.1634524 (422.1329, 1727.4115) 6 423.1406 423.1406@2.1634524 - 361.1227@2.1599047 2.1599047 (396.09232, 2901.104)(360.11548, 2979.8655) 24 361.1227 361.1227@2.1599047 - C15 H12 N4 S2 2.1590211 [ C15 H12 N4 S2, mfg=89.91, overall=89.91 ] (347.0187, 1211.2142)(311.04224, 11274.122)(312.04565, 1908.6163)(313.04425, 1054.8419)(293.03207, 1101.3088) 35 312.0495 C15 H12 N4 S2 - Antirrhinoside 2.1605783 C09768 Antirrhinoside [ C15 H22 O10, mfg=73.23, db=72.98, overall=73.11, CAS ID=20770-65-4, KEGG ID=C09768, METLIN ID=67927 ] 20770-65-4 (397.08896, 5845.016)(398.09442, 1881.7496)(399.08914, 2206.6091)(400.0882, 465.98)(361.1123, 5735.365)(362.11276, 1323.0023)(363.11, 780.67) 34 362.1196 Antirrhinoside - 342.0606@2.1528375 2.1528375 (341.0531, 1572.579)(342.054, 783.94)(343.0481, 1358.96) 11 342.0606 342.0606@2.1528375 - 406.1277@2.1613722 2.1613722 (441.09756, 1795.3734)(442.09802, 899.2)(443.09656, 1137.3165)(405.11966, 2589.1997)(406.11365, 1030.05) 13 406.1277 406.1277@2.1613722 - C19 H25 N5 O4 S3 2.1601129 [ C19 H25 N5 O4 S3, mfg=47.62, overall=47.62 ] (482.09955, 2255.2786) 21 483.1066 C19 H25 N5 O4 S3 - 364.0989@2.160841 2.160841 (363.09003, 2128.937) 7 364.0989 364.0989@2.160841 - 390.0971@2.167 2.167 (389.0898, 992.04) 1 390.0971 390.0971@2.167 - 365.0962@2.1667225 2.1667225 (364.0892, 2423.0815)(365.0873, 1035.56) 21 365.0962 365.0962@2.1667225 - 366.0946@2.1703296 2.1703296 (365.08725, 2691.3057)(366.0987, 771.29) 9 366.0946 366.0946@2.1703296 - 135.902@2.1685412 2.1685412 (134.89464, 89726.695)(135.8949, 10472.738)(136.89192, 29157.406)(137.8912, 3133.0823) 37 135.902 135.902@2.1685412 - IAA-94 2.1703522 C13703 IAA-94 [ C17 H18 Cl2 O4, mfg=41.59, db=41.60, overall=41.60, CAS ID=54197-31-8, KEGG ID=C13703, METLIN ID=69647 ] 54197-31-8 (355.04947, 1836.0797)(337.0385, 1537.14) 12 356.0575 IAA-94 - Goniothalenol - 2.1228929 2.1228929 C09930 Goniothalenol [ C13 H12 O4, mfg=83.49, db=83.49, overall=83.49, CAS ID=65408-91-5, KEGG ID=C09930, METLIN ID=68020 ] 65408-91-5 (231.06644, 39072.504)(232.07024, 4833.2373)(233.06664, 2708.4216)(234.0745, 487.5) 26 232.0736 Goniothalenol - 2.1228929 - 246.0891@2.156658 2.156658 (245.08179, 14571.117)(246.08446, 1793.88) 6 246.0891 246.0891@2.156658 - 324.1055@2.1685348 2.1685348 (323.0973, 1939.5951)(324.1033, 780.41)(325.0967, 782.64)(305.0874, 3050.25) 10 324.1055 324.1055@2.1685348 - 277.0826@2.176195 2.176195 (276.07562, 2922.283) 7 277.0826 277.0826@2.176195 - 275.0841@2.2074037 2.2074037 (274.07693, 4419.4272) 18 275.0841 275.0841@2.2074037 - 154.8759@2.175382 2.175382 (153.86865, 8927.991)(154.86891, 1253.1283)(155.86583, 5553.7563)(156.86418, 740.17426) 12 154.8759 154.8759@2.175382 - 219.0387@2.1679192 2.1679192 (218.03139, 8998.14) 8 219.0387 219.0387@2.1679192 - 321.0921@2.163346 2.163346 (320.0833, 1185.2125) 4 321.0921 321.0921@2.163346 - 220.0352@2.178841 2.178841 (219.02792, 4538.9526)(220.03064, 897.62665) 7 220.0352 220.0352@2.178841 - 245.0927@2.174029 2.174029 (244.08582, 5963.2393) 7 245.0927 245.0927@2.174029 - 263.0452@2.1904817 2.1904817 (262.03815, 7043.462)(244.0269, 802.18005) 5 263.0452 263.0452@2.1904817 - 1056.9019@2.1833227 2.1833227 (1055.8953, 1791.3997)(1056.8965, 1076.22)(1057.8945, 1072.535) 15 1056.9019 1056.9019@2.1833227 - 262.0502@2.1802573 2.1802573 (261.04242, 4034.7039) 5 262.0502 262.0502@2.1802573 - 183.8684@2.213493 2.213493 (182.86171, 1305.4326) 4 183.8684 183.8684@2.213493 - 308.0528@2.1442797 2.1442797 (307.04382, 2054.0625)(308.0493, 884.38)(309.0494, 1398.12) 4 308.0528 308.0528@2.1442797 - 205.0254@2.1608016 2.1608016 (204.01813, 10618.3955) 18 205.0254 205.0254@2.1608016 - 144.0596@2.1963394 2.1963394 (143.05215, 2200.6199) 7 144.0596 144.0596@2.1963394 - 160.0161@2.1860418 2.1860418 (319.0277, 629.11)(159.00882, 7648.787) 9 160.0161 160.0161@2.1860418 - 253.0085@2.2290962 2.2290962 (252.00146, 2235.9465) 3 253.0085 253.0085@2.2290962 - 232.0739@2.2251828 2.2251828 (231.06657, 12934.198)(232.06995, 1546.3208)(233.06624, 950.4334) 14 232.0739 232.0739@2.2251828 - 332.0175@2.3082206 2.3082206 (331.01016, 1799.86) 6 332.0175 332.0175@2.3082206 - C10 H9 Cl N5 O2 2.1403787 [ C10 H9 Cl N5 O2, mfg=85.77, overall=85.77 ] (265.03705, 8912.431)(266.03943, 1984.3345)(267.03586, 3814.9336)(268.04276, 743.865) 28 266.0444 C10 H9 Cl N5 O2 - 753.5203@2.2402828 2.2402828 (752.51276, 3997.1897)(753.51654, 2097.7864)(754.5184, 1013.10333) 11 753.5203 753.5203@2.2402828 - 3'',4''-dihydroxyflurbiprofen 2.2118914 3'',4''-dihydroxyflurbiprofen [ C15 H13 F O4, db=59.72, overall=59.72, CAS ID=66067-41-2, METLIN ID=2925 ] 66067-41-2 (275.07373, 5019.4595)(276.07675, 1651.2426)(277.07355, 2657.9539)(278.0731, 417.52) 12 276.081 3'',4''-dihydroxyflurbiprofen - 180.866@2.2353265 2.2353265 (179.85909, 1250.3434) 3 180.866 180.866@2.2353265 - 160.0159@2.2505903 2.2505903 (159.0087, 5639.13) 2 160.0159 160.0159@2.2505903 - 178.8668@2.2156532 2.2156532 (177.8596, 1448.7301) 7 178.8668 178.8668@2.2156532 - 262.0121@2.259001 2.259001 (261.00473, 7884.3213)(262.00702, 2092.2114)(263.00317, 2229.4768) 9 262.0121 262.0121@2.259001 - N-octanoyl-L-Homoserine lactone 2.2647219 N-octanoyl-L-Homoserine lactone [ C12 H21 N O3, mfg=64.50, db=64.47, overall=64.48, CAS ID=147852-84-4, METLIN ID=45309 ] 147852-84-4 (226.14493, 4007.925)(227.14738, 1072.8365) 20 227.1522 N-octanoyl-L-Homoserine lactone - 234.0168@2.3305187 2.3305187 (233.0096, 6723.732)(234.01431, 856.61)(235.0112, 922.56) 5 234.0168 234.0168@2.3305187 - 233.0203@2.3225873 2.3225873 (232.01314, 4719.376) 5 233.0203 233.0203@2.3225873 - 280.0678@2.291634 2.291634 (279.06165, 1549.755) 2 280.0678 280.0678@2.291634 - 314.0724@2.2897873 2.2897873 (313.06555, 1220.63) 4 314.0724 314.0724@2.2897873 - 288.0773@2.2906322 2.2906322 (323.04727, 2313.263)(324.05063, 871.69574)(325.04294, 1188.6635)(287.07034, 2472.2107)(288.0764, 1162.85)(269.05896, 3633.4475)(270.0613, 941.70337) 24 288.0773 288.0773@2.2906322 - 184.0477@2.2926118 2.2926118 (183.04092, 2425.03) 5 184.0477 184.0477@2.2926118 - 275.0286@2.3320763 2.3320763 (274.02332, 1382.5033) 3 275.0286 275.0286@2.3320763 - Uridine - 2.2936547 2.2936547 C00299 Uridine [ C9 H12 N2 O6, mfg=98.57, db=98.57, overall=98.57, CAS ID=58-96-8, KEGG ID=C00299, HMP ID=HMDB00296, METLIN ID=90 ] 58-96-8 (487.13193, 920.492)(279.04044, 2606.4832)(280.04562, 729.7033)(281.03528, 1551.6533)(243.06247, 120705.8)(244.0659, 13198.744)(245.07115, 2619.8394)(246.07236, 366.89) 37 244.0697 Uridine - 2.2936547 HMDB00296 - 3-Imidazole-2-oxopropanoate 2.2933838 C03762 3-Imidazole-2-oxopropanoate [ C6 H6 N2 O3, mfg=84.44, db=84.43, overall=84.43, KEGG ID=C03762, METLIN ID=66039 ] (307.0692, 703.3)(153.03055, 14780.3545)(154.0343, 1386.2754) 37 154.038 3-Imidazole-2-oxopropanoate - 336.0602@2.304073 2.304073 (335.05316, 1779.6982)(336.0559, 564.53)(337.051, 1079.2) 6 336.0602 336.0602@2.304073 - 285.0961@2.2990732 2.2990732 (320.06577, 3074.4214)(321.06915, 889.37)(322.06274, 1840.3142)(284.08875, 3151.3977)(285.09314, 1009.335)(286.07663, 1292.1566) 21 285.0961 285.0961@2.2990732 - 276.0283@2.3036985 2.3036985 (275.02045, 1572.544) 5 276.0283 276.0283@2.3036985 - 266.0442@2.2410274 2.2410274 (265.03708, 3520.0015)(266.03943, 730.30994)(267.0385, 603.242) 13 266.0442 266.0442@2.2410274 - 180.8659@2.3645267 2.3645267 (179.85904, 880.995) 2 180.8659 180.8659@2.3645267 - 390.9869@2.4035583 2.4035583 (389.9784, 1203.85) 4 390.9869 390.9869@2.4035583 - 262.0119@2.3538556 2.3538556 (261.00473, 10161.933)(262.00702, 2730.0774)(263.0037, 3029.22)(264.0059, 219.88) 8 262.0119 262.0119@2.3538556 - 1373.0386@2.345004 2.345004 (1372.0303, 980.63) 2 1373.0386 1373.0386@2.345004 - 461.9879@2.374 2.374 (460.9806, 1049.69) 1 461.9879 461.9879@2.374 - 336.9942@2.3324602 2.3324602 (335.987, 1305.3057) 9 336.9942 336.9942@2.3324602 - 364.9883@2.3644288 2.3644288 (363.98096, 844.83) 2 364.9883 364.9883@2.3644288 - 244.0706@2.392 2.392 (243.0633, 2715.64) 1 244.0706 244.0706@2.392 - 223.0484@2.3931487 2.3931487 (222.04108, 3250.0422)(223.04375, 916.24) 11 223.0484 223.0484@2.3931487 - 249.0338@2.3672912 2.3672912 (248.02617, 1524.7999)(230.0155, 1252.7) 3 249.0338 249.0338@2.3672912 - 305.0226@2.4151828 2.4151828 (304.01514, 2932.84) 2 305.0226 305.0226@2.4151828 - 188.0117@2.3854003 2.3854003 (375.0169, 673.1)(187.0044, 1542.03) 2 188.0117 188.0117@2.3854003 - 404.0202@2.396605 2.396605 (403.01254, 1974.4066) 3 404.0202 404.0202@2.396605 - 405.0182@2.391218 2.391218 (404.0113, 1551.688) 5 405.0182 405.0182@2.391218 - 337.9903@2.4190056 2.4190056 (336.9837, 1489.5763) 8 337.9903 337.9903@2.4190056 - 282.096@2.464271 2.464271 (281.0893, 2445.0574)(282.09146, 873.6333) 20 282.096 282.096@2.464271 - 230.0564@2.478 2.478 (229.0491, 1520.37) 1 230.0564 230.0564@2.478 - 406.0148@2.424043 2.424043 (405.00748, 1820.44)(406.0033, 696.46) 4 406.0148 406.0148@2.424043 - 333.0171@2.4015627 2.4015627 (332.0112, 1758.7733) 3 333.0171 333.0171@2.4015627 - 220.1141@2.536511 2.536511 (219.10661, 2475.1768) 3 220.1141 220.1141@2.536511 - 260.0187@2.4832556 2.4832556 (294.9847, 850.24)(259.011, 2492.978) 5 260.0187 260.0187@2.4832556 - Pantothenic Acid 2.5208025 C00864 Pantothenic Acid [ C9 H17 N O5, mfg=99.14, db=99.14, overall=99.14, CAS ID=137-08-6, KEGG ID=C00864, METLIN ID=241 ] 137-08-6 (254.08015, 1889.5021)(218.10352, 36122.164)(219.10678, 4224.1235)(220.10811, 915.75995) 36 219.1107 Pantothenic Acid - 231.041@2.5219026 2.5219026 (230.03436, 3248.1423) 4 231.041 231.041@2.5219026 - 204.0422@2.5422924 2.5422924 (203.03505, 9156.265)(204.03838, 1241.7517)(205.03535, 906.22) 13 204.0422 204.0422@2.5422924 - 303.0909@2.5105586 2.5105586 (302.08292, 3029.9475)(303.0749, 1673.81) 4 303.0909 303.0909@2.5105586 - 264.0804@2.5092306 2.5092306 (263.07275, 2427.5898)(264.0754, 659.35) 2 264.0804 264.0804@2.5092306 - Phenylacetic acid - 2.5097709 2.5097709 C07086 Phenylacetic acid [ C8 H8 O2, mfg=72.52, db=72.51, overall=72.52, CAS ID=103-82-2, KEGG ID=C07086, HMP ID=HMDB00209, METLIN ID=129 ] 103-82-2 (135.04501, 4430.968)(136.04807, 751.36334) 10 136.0521 Phenylacetic acid - 2.5097709 HMDB00209 - 238.0127@2.5466785 2.5466785 (237.00536, 5644.1514)(238.00734, 1006.83997)(239.00333, 1127.3761) 17 238.0127 238.0127@2.5466785 - 3-(2,3-Dihydroxyphenyl)propanoate 2.5484023 C04044 3-(2,3-Dihydroxyphenyl)propanoate [ C9 H10 O4, mfg=95.47, db=95.47, overall=95.47, CAS ID=, KEGG ID=C04044, METLIN ID=63526 ] (181.05064, 22497.414)(182.05347, 2599.859)(183.05632, 989.38574)(163.0405, 967.16) 31 182.0577 3-(2,3-Dihydroxyphenyl)propanoate - C6 H11 N5 O S 2.5144362 [ C6 H11 N5 O S, mfg=47.54, overall=47.54 ] (200.06128, 9092.461) 17 201.0685 C6 H11 N5 O S - C14 H16 O4 S 2.523966 [ C14 H16 O4 S, mfg=92.44, overall=92.44 ] (279.06873, 13382.4)(280.07242, 2186.5847)(281.0732, 859.18) 20 280.0759 C14 H16 O4 S - 316.1311@2.524295 2.524295 (315.12402, 1294.89) 2 316.1311 316.1311@2.524295 - 317.1282@2.526835 2.526835 (316.1211, 3871.459)(317.1244, 935.59503) 10 317.1282 317.1282@2.526835 - 259.0547@2.5601685 2.5601685 (258.04764, 11475.522) 12 259.0547 259.0547@2.5601685 - 247.8888@2.556032 2.556032 (246.88254, 1275.698) 5 247.8888 247.8888@2.556032 - 336.0303@2.5539212 2.5539212 (335.02304, 3121.391)(336.02545, 1266.1973)(337.02148, 1915.69) 9 336.0303 336.0303@2.5539212 - 260.0514@2.5527997 2.5527997 (259.04422, 24211.215)(260.04514, 3071.285)(261.04773, 1311.995) 18 260.0514 260.0514@2.5527997 - 253.888@2.5683415 2.5683415 (252.88048, 2178.165)(253.8761, 574.495)(254.8819, 1215.7) 6 253.888 253.888@2.5683415 - 258.0575@2.535207 2.535207 (257.0506, 2621.5974) 4 258.0575 258.0575@2.535207 - 292.0234@2.5396242 2.5396242 (291.01587, 2320.8982)(292.0161, 598.61) 6 292.0234 292.0234@2.5396242 - 369.0043@2.546517 2.546517 (367.99615, 1331.98) 2 369.0043 369.0043@2.546517 - 104.0473@2.5237508 2.5237508 (103.04011, 6402.8594)(104.0431, 1264.47) 13 104.0473 104.0473@2.5237508 - Lactic acid 2.5364687 C01432 Lactic acid [ C3 H6 O3, mfg=99.63, db=99.63, overall=99.63, CAS ID=50-21-5, Lipid ID=LMFA01050002, KEGG ID=C01432, HMP ID=HMDB03328, METLIN ID=116 ] 50-21-5 (89.02454, 257172.25)(90.02788, 10558.951)(91.028984, 2679.7783)(92.0301, 167.63) 13 90.0317 Lactic acid HMDB03328 - LMFA01050002 C6 H10 N3 O2 S - 2.5968516 2.5968516 [ C6 H10 N3 O2 S, mfg=91.26, overall=91.26 ] (375.09155, 1491.895)(223.0152, 669.32)(187.04231, 1110437.2)(188.04584, 77787.25)(189.04683, 16938.855)(190.05031, 844.8653) 24 188.0496 C6 H10 N3 O2 S - 2.5968516 - Olprinone 2.589613 C13546 Olprinone [ C14 H10 N4 O, mfg=84.72, db=84.73, overall=84.72, CAS ID=119615-63-3, KEGG ID=C13546, METLIN ID=69592 ] 119615-63-3 (249.07887, 5383.844)(250.08212, 885.43634) 19 250.0862 Olprinone - 249.0899@2.5872731 2.5872731 (248.08257, 1955.8032) 6 249.0899 249.0899@2.5872731 - 376.099@2.6219351 2.6219351 (375.0913, 2573.1802) 2 376.099 376.099@2.6219351 - 307.0729@2.565935 2.565935 (306.0653, 1870.0708)(307.0662, 562.96) 11 307.0729 307.0729@2.565935 - 279.0844@2.5466995 2.5466995 (278.07513, 5886.008)(279.0763, 3423.03)(280.0758, 708.35) 4 279.0844 279.0844@2.5466995 - 262.0323@2.615 2.615 (261.025, 1469.32) 1 262.0323 262.0323@2.615 - 250.8886@2.5911865 2.5911865 (249.8814, 1249.9567) 6 250.8886 250.8886@2.5911865 - 190.054@2.5924544 2.5924544 (189.04672, 19970.104)(190.0504, 1660.4675) 5 190.054 190.054@2.5924544 - 251.8874@2.6143713 2.6143713 (250.8804, 1474.7262) 8 251.8874 251.8874@2.6143713 - 1414.7944@2.638 2.638 (1413.7871, 1012.6) 1 1414.7944 1414.7944@2.638 - 279.0845@2.690411 2.690411 (278.07742, 13813.715)(279.07745, 3767.3352)(280.0779, 950.38) 4 279.0845 279.0845@2.690411 - 1372.5371@2.658 2.658 (1371.5298, 790.44)(1372.5255, 1259.7)(1373.528, 1142.03) 1 1372.5371 1372.5371@2.658 - 580.3962@2.6641924 2.6641924 (615.3661, 1469.015)(579.38934, 2507.3071)(580.3919, 1279.3574) 7 580.3962 580.3962@2.6641924 - 190.0541@2.6599672 2.6599672 (189.04695, 12123.745)(190.05066, 1094.645) 2 190.0541 190.0541@2.6599672 - 320.0153@2.6635737 2.6635737 (319.0077, 2870.988)(320.0091, 970.716)(321.00494, 1436.7949) 5 320.0153 320.0153@2.6635737 - 1373.0359@2.675 2.675 (1372.0287, 968.16) 1 1373.0359 1373.0359@2.675 - 284.0373@2.6733415 2.6733415 (319.00696, 3959.4746)(320.00888, 1214.3986)(321.0038, 1413.9384)(283.03003, 8272.269)(284.0333, 1425.8789)(285.0343, 1081.0721)(265.0198, 999.98663) 19 284.0373 284.0373@2.6733415 - C12 H18 Cl O5 2.724376 [ C12 H18 Cl O5, mfg=47.59, overall=47.59 ] (553.1614, 2710.58)(276.07736, 41845.887) 16 277.0846 C12 H18 Cl O5 - C9 H16 N3 O5 S 2.7144196 [ C9 H16 N3 O5 S, mfg=93.05, overall=93.05 ] (555.15497, 15543.031)(556.1581, 3687.075)(557.16064, 986.485)(277.07397, 161342.38)(278.07736, 17273.58)(279.07785, 4569.319)(280.08057, 603.32) 25 278.0813 C9 H16 N3 O5 S - 2-Amino-3-hydroxy-5-nitrobenzophenone 2.6576576 2-Amino-3-hydroxy-5-nitrobenzophenone [ C13 H10 N2 O4, mfg=47.53, db=66.91, overall=57.22, CAS ID=60302-91-2, METLIN ID=1572 ] 60302-91-2 (293.0333, 7846.812)(294.0357, 1416.2435)(295.03384, 817.86993) 14 294.0405 2-Amino-3-hydroxy-5-nitrobenzophenone - 158.0394@2.7002282 2.7002282 (157.03189, 2480.625) 2 158.0394 158.0394@2.7002282 - 252.8887@2.6642635 2.6642635 (251.88123, 1292.82) 3 252.8887 252.8887@2.6642635 - 580.3965@2.7072296 2.7072296 (615.3652, 1448.36)(579.3889, 2904.6099)(580.3926, 1556.4233) 5 580.3965 580.3965@2.7072296 - 466.1304@2.721094 2.721094 (465.12296, 5728.972)(466.127, 1349.4271)(467.12878, 677.115) 8 466.1304 466.1304@2.721094 - 1374.0385@2.698 2.698 (1373.0311, 999.06) 1 1374.0385 1374.0385@2.698 - 109.9273@2.702 2.702 (108.9201, 993.6) 1 109.9273 109.9273@2.702 - 472.0865@2.6821358 2.6821358 (507.05612, 3520.94)(508.0566, 1383.84)(509.0536, 1211.33)(471.07925, 4034.677)(472.0822, 1482.156) 10 472.0865 472.0865@2.6821358 - 384.0718@2.7307534 2.7307534 (383.06482, 3977.102)(384.06757, 975.5119) 13 384.0718 384.0718@2.7307534 - AG-18 2.7107995 AG-18 [ C10 H6 N2 O2, mfg=47.36, db=65.39, overall=56.37, CAS ID=118409-57-7, METLIN ID=45241 ] 118409-57-7 (221.01257, 7248.146)(222.0148, 1207.6035)(223.0128, 859.40875) 17 222.0199 AG-18 - 219.041@2.7339509 2.7339509 (218.03389, 17892.729)(219.0347, 2981.04) 3 219.041 219.041@2.7339509 - Fampridine - 2.7416701 2.7416701 C13728 Fampridine [ C5 H6 N2, mfg=77.99, db=77.99, overall=77.99, CAS ID=504-24-5, KEGG ID=C13728, METLIN ID=43478 ] 504-24-5 (93.04598, 7813.4697)(94.04883, 932.302) 32 94.0534 Fampridine - 2.7416701 - 1053.0239@2.6949697 2.6949697 (1052.0173, 1106.2)(1053.0146, 725.21) 2 1053.0239 1053.0239@2.6949697 - 96.9835@2.7325037 2.7325037 (95.97619, 7088.5034)(96.9749, 777.96) 17 96.9835 96.9835@2.7325037 - 753.5206@2.7314322 2.7314322 (752.51324, 17176.625)(753.51654, 8158.7573)(754.5179, 3614.1194)(755.5192, 1313.8237) 24 753.5206 753.5206@2.7314322 - 181.0405@2.774 2.774 (180.0332, 5117.7)(181.0314, 703.52) 1 181.0405 181.0405@2.774 - 216.0403@2.771209 2.771209 (215.03319, 714549.1)(216.03645, 52336.77)(217.03055, 264777.6)(218.03381, 15140.6)(219.035, 3333.2397)(220.038, 351.99) 8 216.0403 216.0403@2.771209 - 264.9575@2.7842171 2.7842171 (299.92657, 1314.7399)(263.95026, 2050.0867)(264.95453, 684.91254)(265.9487, 987.80505) 10 264.9575 264.9575@2.7842171 - C14 H8 N O 2.801586 [ C14 H8 N O, mfg=83.76, overall=83.76 ] (411.1125, 1609.23)(241.02954, 7006.48)(242.03717, 1476.5425)(243.0269, 2463.975)(205.05281, 7039.54)(206.05624, 875.742) 8 206.0601 C14 H8 N O - C39 H44 N O8 2.7608855 [ C39 H44 N O8, mfg=94.17, overall=94.17 ] (653.3004, 6277.8657)(654.3039, 2472.5334)(655.3068, 843.809) 34 654.3074 C39 H44 N O8 - 428.0699@2.8380432 2.8380432 (427.06235, 3554.142)(428.06976, 829.555) 5 428.0699 428.0699@2.8380432 - 369.1161@2.802619 2.802619 (404.0848, 666.36)(368.10892, 22746.691)(369.11374, 5075.285)(370.12054, 986.05) 5 369.1161 369.1161@2.802619 - 91.0353@2.8013773 2.8013773 (90.02791, 10848.618)(91.029144, 2421.33)(72.0169, 1025.93) 4 91.0353 91.0353@2.8013773 - 180.0635@2.7879503 2.7879503 (359.12466, 2620.2732)(360.12836, 781.89)(179.05621, 23470.63)(180.05966, 2268.6611)(181.0533, 1232.2) 11 180.0635 180.0635@2.7879503 - Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate 2.8302107 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate [ C28 H28 O12, mfg=67.01, db=67.05, overall=67.03, Lipid ID=LMPK12020069, METLIN ID=47285 ] (591.1331, 1207.7032)(592.133, 850.66)(593.1322, 840.38)(555.1548, 20676.574)(556.1583, 4783.524)(557.1603, 1879.31)(558.16315, 384.965) 17 556.1619 Epicatechin 5-O-beta-D-glucopyranoside-3-benzoate - LMPK12020069 271.0987@2.8373191 2.8373191 (270.0914, 21546.693)(271.09274, 4988.1826)(272.0959, 817.49) 11 271.0987 271.0987@2.8373191 - 425.074@2.7817922 2.7817922 (424.06656, 2299.4) 4 425.074 425.074@2.7817922 - 758.2087@2.8255255 2.8255255 (793.1761, 881.85)(757.2003, 2142.7886)(758.20355, 887.2266) 13 758.2087 758.2087@2.8255255 - 342.9021@2.8075478 2.8075478 (341.89532, 3740.4648)(342.9082, 937.1388)(343.8921, 1478.0801) 9 342.9021 342.9021@2.8075478 - 404.0891@2.8051636 2.8051636 (403.08197, 3161.9348)(404.08432, 877.67)(405.08035, 1242.225) 8 404.0891 404.0891@2.8051636 - C15 H6 N O S2 2.835141 [ C15 H6 N O S2, mfg=87.34, overall=87.34 ] (278.98145, 11784.777)(279.9831, 2473.8916)(280.98358, 1205.365) 15 279.9886 C15 H6 N O S2 - 586.353@2.82724 2.82724 (585.3466, 1288.5333)(586.34674, 660.92004) 3 586.353 586.353@2.82724 - 270.0953@2.8453956 2.8453956 (269.08807, 217839.31)(270.0914, 23699.244)(271.09277, 5568.6)(272.096, 652.492) 13 270.0953 270.0953@2.8453956 - 426.0713@2.8036878 2.8036878 (425.0638, 8505.509)(426.06635, 2117.1226)(427.06277, 3140.5112)(428.0712, 445.22998)(429.0793, 1144.84) 13 426.0713 426.0713@2.8036878 - Nocardicin D 2.8144095 C17353 Nocardicin D [ C23 H23 N3 O9, mfg=40.88, db=62.28, overall=51.58, CAS ID=61425-17-0, KEGG ID=C17353, METLIN ID=71627 ] 61425-17-0 (520.11475, 3587.1309)(521.11774, 1040.16)(522.1165, 764.13995) 21 521.1222 Nocardicin D - 3-Sulfino-L-alanine 2.8190246 C00606 3-Sulfino-L-alanine [ C3 H7 N O4 S, mfg=98.24, db=98.24, overall=98.24, CAS ID=1115-65-7, KEGG ID=C00606, METLIN ID=63435 ] 1115-65-7 (152.00243, 44377.46)(153.00607, 1950.6208)(154.00099, 2178.929) 35 153.0095 3-Sulfino-L-alanine - 72.0212@2.8040955 2.8040955 (143.03494, 3980.8398)(144.04063, 757.71)(71.01393, 13068.494)(72.01729, 957.0712) 8 72.0212 72.0212@2.8040955 - C18 H34 N3 O14 S 2.80948 [ C18 H34 N3 O14 S, mfg=94.14, overall=94.14 ] (547.1687, 15574.205)(548.172, 3398.4346)(549.1738, 1623.0481) 18 548.1762 C18 H34 N3 O14 S - 394.1094@2.855211 2.855211 (429.07956, 1435.4701)(430.082, 635.14)(393.10187, 2948.5146)(394.10574, 1148.7075) 11 394.1094 394.1094@2.855211 - 169.9615@2.87996 2.87996 (168.95404, 1498.3201) 2 169.9615 169.9615@2.87996 - C16 H5 N S2 2.8272088 [ C16 H5 N S2, mfg=47.62, overall=47.62 ] (309.95572, 1146.26)(273.97888, 3186.889)(274.9814, 1080.97) 9 274.9863 C16 H5 N S2 - 136.0387@2.838442 2.838442 (135.0314, 37780.08)(136.03621, 2513.35)(137.0347, 945.335)(117.0199, 936.98) 18 136.0387 136.0387@2.838442 - 272.0999@2.8011959 2.8011959 (271.09268, 4883.4937) 3 272.0999 272.0999@2.8011959 - 564.1483@2.8234446 2.8234446 (563.1406, 2688.5024)(564.1448, 1075.975) 4 564.1483 564.1483@2.8234446 - Acetoacetic acid 2.8895628 C00164 Acetoacetic acid [ C4 H6 O3, mfg=80.25, db=80.25, overall=80.25, CAS ID=541-50-4, Lipid ID=LMFA01060003, KEGG ID=C00164, HMP ID=HMDB00060, METLIN ID=276 ] 541-50-4 (101.02458, 8329.565)(102.02772, 760.65576)(83.013855, 1272.4299) 15 102.0321 Acetoacetic acid HMDB00060 - LMFA01060003 272.1@2.9064434 2.9064434 (271.09274, 5607.303)(272.09595, 674.73334) 3 272.1 272.1@2.9064434 - 260.0473@2.791638 2.791638 (259.04007, 6581.438)(260.0425, 1363.2076)(261.038, 2629.7742)(241.0303, 5660.69)(242.0435, 1596.62)(243.0274, 2440.45) 9 260.0473 260.0473@2.791638 - Faropenem 2.9003725 C13310 Faropenem [ C12 H15 N O5 S, mfg=98.97, db=98.96, overall=98.97, CAS ID=122547-49-3, KEGG ID=C13310, METLIN ID=69558 ] 122547-49-3 (284.05988, 17355.736)(285.06305, 2657.6665)(286.05936, 1300.879) 31 285.067 Faropenem - 614.1206@2.8887072 2.8887072 (613.1137, 1731.0934)(614.114, 894.56665)(615.1121, 732.39996) 9 614.1206 614.1206@2.8887072 - 180.0635@2.9026973 2.9026973 (395.0956, 790.96)(359.12006, 1892.4359)(215.0333, 479249.62)(216.0363, 35559.78)(217.0306, 164975.73)(218.0338, 8076.28)(179.05626, 41042.637)(180.05986, 3244.1123)(181.05739, 1267.0985)(161.04575, 5377.2354)(162.0503, 529.26) 10 180.0635 180.0635@2.9026973 - 280.9903@2.9158638 2.9158638 (279.98297, 2961.7698)(280.9837, 1058.67) 7 280.9903 280.9903@2.9158638 - 72.0212@2.9318116 2.9318116 (143.03513, 5212.517)(144.03857, 778.83496)(71.0139, 16455.957)(72.01736, 1035.1) 8 72.0212 72.0212@2.9318116 - 153.0096@2.9152575 2.9152575 (152.0027, 2179.45) 2 153.0096 153.0096@2.9152575 - C18 H34 N3 O14 S - 2.9266148 2.9266148 [ C18 H34 N3 O14 S, mfg=94.76, overall=94.76 ] (547.1686, 27455.715)(548.172, 6004.838)(549.17365, 1738.0608)(550.1762, 247.35) 34 548.176 C18 H34 N3 O14 S - 2.9266148 - C30 H25 N7 O2 S 2.9169073 [ C30 H25 N7 O2 S, mfg=47.62, overall=47.62 ] (546.17175, 7588.057) 18 547.1794 C30 H25 N7 O2 S - 5-Acetylamino-6-formylamino-3-methyluracil 2.9027047 C16365 5-Acetylamino-6-formylamino-3-methyluracil [ C8 H10 N4 O4, mfg=89.99, db=90.00, overall=89.99, KEGG ID=C16365, HMP ID=HMDB11105, METLIN ID=61973 ] (261.038, 2259.88)(225.06187, 14420.808)(226.06555, 1485.6865)(227.06647, 669.3566) 21 226.0694 5-Acetylamino-6-formylamino-3-methyluracil HMDB11105 - Sulfolithocholylglycine 2.9382262 C11301 Sulfolithocholylglycine [ C26 H43 N O7 S, mfg=96.62, db=96.62, overall=96.62, CAS ID=15324-64-8, KEGG ID=C11301, HMP ID=HMDB02639, METLIN ID=6725 ] 15324-64-8 (512.2683, 38672.41)(513.2716, 12366.007)(514.2712, 4567.062)(515.27185, 2109.237)(516.2724, 228.79) 29 513.2755 Sulfolithocholylglycine HMDB02639 - 543.9867@2.914882 2.914882 (542.9783, 1230.8201) 6 543.9867 543.9867@2.914882 - C21 H19 Cl N4 S2 2.940061 [ C21 H19 Cl N4 S2, mfg=85.65, overall=42.82 ] (425.0638, 8638.788)(426.06638, 2381.288)(427.06305, 3419.202)(428.0745, 969.62)(429.0791, 1160.01) 17 426.071 C21 H19 Cl N4 S2 - Tuberonic acid glucoside 2.9704542 C08558 Tuberonic acid glucoside [ C18 H28 O9, mfg=62.77, db=62.77, overall=62.77, Lipid ID=LMFA13010032, KEGG ID=C08558, METLIN ID=46606 ] (423.14282, 898.69495)(387.16586, 5939.7065)(388.1639, 1942.445)(389.17407, 831.03) 13 388.173 Tuberonic acid glucoside - LMFA13010032 232.0864@2.967 2.967 (231.0791, 990.96) 1 232.0864 232.0864@2.967 - Tauropine 2.9571037 C01616 Tauropine [ C5 H11 N O5 S, mfg=96.93, db=96.92, overall=96.93, CAS ID=33497-79-9, KEGG ID=C01616, METLIN ID=65620 ] 33497-79-9 (196.02866, 12380.243)(197.03117, 1152.1078)(198.02551, 930.5832) 34 197.0357 Tauropine - 260.0474@2.969101 2.969101 (259.04013, 5115.1416)(260.04266, 1154.3309)(261.03827, 1991.3771)(241.02954, 6998.5703)(242.03531, 1408.42)(243.0266, 2379.82) 13 260.0474 260.0474@2.969101 - 241.0401@2.9918866 2.9918866 (240.03308, 2214.3699) 5 241.0401 241.0401@2.9918866 - C13 H Cl2 N O4 2.9494236 [ C13 H Cl2 N O4, mfg=83.35, overall=83.35 ] (339.89792, 4254.9727)(340.9045, 737.06226)(341.89508, 4077.3542)(342.90546, 753.195)(303.9211, 5553.6177)(304.92487, 771.9667)(305.91827, 3824.3782)(306.9218, 844.56)(307.9157, 0.0) 26 304.9285 C13 H Cl2 N O4 - 244.034@2.9627967 2.9627967 (243.02686, 2756.2966)(244.03113, 912.36163) 9 244.034 244.034@2.9627967 - 259.0511@2.9507341 2.9507341 (258.04407, 2312.94) 2 259.0511 259.0511@2.9507341 - 310.9629@2.9784083 2.9784083 (309.95563, 1576.01) 2 310.9629 310.9629@2.9784083 - 680.2885@2.9537854 2.9537854 (679.281, 1986.1198)(680.2843, 769.7647) 20 680.2885 680.2885@2.9537854 - 206.0602@2.9504707 2.9504707 (411.1114, 2212.13)(241.02968, 6977.4)(242.0329, 1694.5734)(243.02686, 3008.69)(244.0278, 565.98)(205.05276, 8445.95)(206.05586, 997.374) 7 206.0602 206.0602@2.9504707 - Sulfolithocholylglycine - 2.9932208 2.9932208 C11301 Sulfolithocholylglycine [ C26 H43 N O7 S, mfg=86.92, db=86.92, overall=86.92, CAS ID=15324-64-8, KEGG ID=C11301, HMP ID=HMDB02639, METLIN ID=6725 ] 15324-64-8 (512.2682, 67503.93)(513.2715, 20086.625)(514.27094, 12302.79)(515.27216, 4433.11)(516.27246, 362.47498) 9 513.2755 Sulfolithocholylglycine - 2.9932208 HMDB02639 - 465.1337@3.004413 3.004413 (464.12604, 2170.5679) 9 465.1337 465.1337@3.004413 - 340.0988@3.0503376 3.0503376 (339.09186, 2127.7441)(321.0814, 2298.5732) 5 340.0988 340.0988@3.0503376 - 472.0866@3.029226 3.029226 (507.05615, 996.19794)(471.07953, 1900.2224)(472.08218, 635.015) 8 472.0866 472.0866@3.029226 - 502.1515@3.0164225 3.0164225 (501.14392, 1782.4834) 6 502.1515 502.1515@3.0164225 - C15 H28 N3 O11 S 2.9984975 [ C15 H28 N3 O11 S, mfg=94.28, overall=94.28 ] (457.13678, 54126.645)(458.14044, 9472.154)(459.14194, 2968.69)(460.1451, 295.7191) 34 458.1441 C15 H28 N3 O11 S - His His Glu 3.0020556 His His Glu [ C17 H23 N7 O6, mfg=47.28, db=47.25, overall=47.27, METLIN ID=16526 ] (456.14, 14732.676) 16 457.1471 His His Glu - C34 H22 N12 O3 2.9964914 [ C34 H22 N12 O3, mfg=73.67, overall=36.83 ] (645.18634, 2512.196)(646.1902, 924.967) 19 646.194 C34 H22 N12 O3 - 484.1412@3.0027497 3.0027497 (483.1339, 2457.8389)(484.13663, 816.236)(465.123, 5292.66)(466.12717, 1180.031) 17 484.1412 484.1412@3.0027497 - 306.9255@2.9704747 2.9704747 (341.89502, 4056.9084)(342.9066, 735.4267)(343.89145, 1522.275)(305.9183, 3297.0864) 8 306.9255 306.9255@2.9704747 - 373.0651@3.112197 3.112197 (372.05994, 12420.045) 4 373.0651 373.0651@3.112197 - 400.0645@3.0331368 3.0331368 (399.05804, 1098.165) 2 400.0645 400.0645@3.0331368 - 382.0557@3.0668561 3.0668561 (381.04797, 1996.9946)(382.0541, 741.745) 9 382.0557 382.0557@3.0668561 - 336.0393@3.0211887 3.0211887 (335.03204, 2595.5618)(336.03528, 840.49335)(337.0304, 988.46497) 12 336.0393 336.0393@3.0211887 - 374.0686@3.044239 3.044239 (373.0614, 10323.483)(374.06464, 1889.9199)(375.0631, 973.7784) 12 374.0686 374.0686@3.044239 - 303.084@3.048143 3.048143 (302.0756, 1115.7051) 2 303.084 303.084@3.048143 - 319.0125@3.021635 3.021635 (318.00763, 1156.305) 2 319.0125 319.0125@3.021635 - 516.1018@3.0264866 3.0264866 (515.09424, 1551.4813)(516.0973, 869.69)(517.0928, 1065.225) 8 516.1018 516.1018@3.0264866 - 456.1299@3.0852036 3.0852036 (455.12228, 5243.2246)(456.13864, 2325.17) 11 456.1299 456.1299@3.0852036 - 385.9963@3.0967014 3.0967014 (384.98865, 1357.9366) 3 385.9963 385.9963@3.0967014 - 326.039@3.0940046 3.0940046 (361.0087, 643.7)(325.032, 10999.724)(326.03613, 1789.4961)(327.03073, 4108.509)(328.03336, 523.5986) 16 326.039 326.039@3.0940046 - 558.1429@3.091289 3.091289 (1115.2767, 578.88)(593.1123, 3959.2437)(594.1155, 1451.991)(595.11084, 1953.4451)(596.11224, 362.135)(557.1356, 6703.766)(558.1384, 2266.825)(559.1371, 1201.5714)(560.1387, 425.51) 15 558.1429 558.1429@3.091289 - 294.0781@3.1164465 3.1164465 (293.07147, 993.48663) 3 294.0781 294.0781@3.1164465 - 268.0809@3.0909653 3.0909653 (571.1303, 4976.8433)(572.1332, 1666.0818)(573.12756, 2583.4102)(574.1301, 798.12506)(535.15344, 9659.292)(536.1565, 3316.3323)(537.15894, 1011.75323)(303.05035, 19244.127)(304.05365, 2538.7588)(305.04797, 6652.697)(306.05115, 935.5523)(267.07367, 192799.16)(268.0766, 24735.785)(269.0852, 15301.36) 22 268.0809 268.0809@3.0909653 - 366.0982@3.093709 3.093709 (365.09085, 8655.207)(366.0957, 1727.6099) 13 366.0982 366.0982@3.093709 - 136.0386@3.0914402 3.0914402 (135.03137, 10718.775)(136.03818, 863.6077)(137.0343, 911.20996) 16 136.0386 136.0386@3.0914402 - 594.2714@3.092777 3.092777 (593.26434, 2763.5193)(594.26733, 1159.0756)(595.2502, 926.51) 12 594.2714 594.2714@3.092777 - 322.0883@3.0473835 3.0473835 (321.08084, 2893.8333)(322.08447, 836.775)(303.0705, 1494.44) 14 322.0883 322.0883@3.0473835 - 305.0703@3.1576338 3.1576338 (304.06293, 3137.0679) 5 305.0703 305.0703@3.1576338 - Glu Ser 3.1554823 Glu Ser [ C8 H14 N2 O6, mfg=91.71, db=91.67, overall=91.69, METLIN ID=23725 ] (269.0546, 7660.99)(270.05838, 1093.2)(271.05228, 3182.7795)(272.05524, 538.65)(233.07785, 2424.2722)(234.0799, 764.32996) 21 234.0853 Glu Ser - Thr Gly Thr 3.1588783 Thr Gly Thr [ C10 H19 N3 O6, mfg=37.65, db=48.51, overall=43.08, METLIN ID=18868 ] (312.09497, 5523.1323)(313.0978, 1182.555) 8 313.1024 Thr Gly Thr - 357.1282@3.1617405 3.1617405 (356.1206, 3141.148)(357.1188, 982.00665) 5 357.1282 357.1282@3.1617405 - 159.0896@3.1709409 3.1709409 (158.08228, 3261.3125) 13 159.0896 159.0896@3.1709409 - Vidarabine 3.1623676 C07195 Vidarabine [ C10 H13 N5 O4, mfg=47.27, db=68.89, overall=58.08, CAS ID=5536-17-4, KEGG ID=C07195, METLIN ID=3020 ] 5536-17-4 (302.06647, 6811.7407)(303.06616, 1936.9281)(304.06387, 2036.87)(284.06, 1054.37) 15 303.0736 Vidarabine - 433.0328@3.204 3.204 (432.0255, 1299.81) 1 433.0328 433.0328@3.204 - 306.0561@3.152016 3.152016 (305.0521, 2933.3062)(306.0508, 960.65) 5 306.0561 306.0561@3.152016 - N-Acetyl-D-tryptophan 3.2113614 C03137 N-Acetyl-D-tryptophan [ C13 H14 N2 O3, mfg=92.29, db=92.29, overall=92.29, CAS ID=2280-01-5, KEGG ID=C03137, METLIN ID=65911 ] 1/5/2280 (245.09323, 13138.544)(246.09647, 2287.497)(247.0996, 870.29004) 28 246.1005 N-Acetyl-D-tryptophan - Isovalerylsarcosine 3.2197332 Isovalerylsarcosine [ C8 H15 N O3, mfg=94.30, db=94.30, overall=94.30, CAS ID=88127-29-1, HMP ID=HMDB02087, METLIN ID=6480 ] 88127-29-1 (345.2022, 2363.2)(172.09792, 26410.885)(173.10088, 2820.0684)(174.10307, 1317.5767) 37 173.1052 Isovalerylsarcosine HMDB02087 - 5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline 3.3263607 C06726 5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline [ C10 H11 N O3, mfg=84.16, db=84.16, overall=84.16, KEGG ID=C06726, METLIN ID=66506 ] (385.13922, 1012.8225)(228.044, 855.45)(192.06659, 14949.959)(193.0701, 2065.2732)(194.07465, 1174.575) 33 193.0739 5,6-Dihydroxy-3-methyl-2-oxo-1,2,5,6-tetrahydroquinoline - D-Sorbitol 3.36174 C00794 D-Sorbitol [ C6 H14 O6, mfg=98.34, db=98.34, overall=98.34, CAS ID=50-70-4, KEGG ID=C00794, HMP ID=HMDB00247, METLIN ID=143 ] 50-70-4 (217.0489, 6443.236)(218.05244, 870.3141)(219.04604, 2760.5957)(181.0718, 17047.068)(182.07542, 1239.9446)(183.0753, 573.61) 24 182.0791 D-Sorbitol HMDB00247 - 277.0012@3.393 3.393 (275.9939, 1268.21) 1 277.0012 277.0012@3.393 - 297.1074@3.4994361 3.4994361 (332.0762, 726.32)(296.10007, 1607.2369) 10 297.1074 297.1074@3.4994361 - 182.0792@3.4236317 3.4236317 (217.0489, 11853.5)(218.0518, 1084.86)(219.0462, 4299.41)(181.07184, 17266.09)(182.0753, 1644.6699)(183.0763, 577.47) 2 182.0792 182.0792@3.4236317 - 207.0794@3.426 3.426 (206.0721, 1410.8) 1 207.0794 207.0794@3.426 - C11 H20 O6 S 3.36144 [ C11 H20 O6 S, mfg=88.68, overall=88.68 ] (279.08942, 10516.499)(280.0931, 1357.2443)(281.0953, 708.92) 29 280.0968 C11 H20 O6 S - 2-Methylbutyrylglycine - 3.444688 3.444688 2-Methylbutyrylglycine [ C7 H13 N O3, mfg=80.28, db=80.26, overall=80.27, CAS ID=52320-67-9, HMP ID=HMDB00339, METLIN ID=5328 ] 52320-67-9 (158.08237, 10599.223)(159.08554, 1396.4786) 32 159.0896 2-Methylbutyrylglycine - 3.444688 HMDB00339 - 208.0749@3.473 3.473 (207.0676, 1889.59) 1 208.0749 208.0749@3.473 - L-Glutamic acid n-butyl ester 3.4723406 L-Glutamic acid n-butyl ester [ C9 H17 N O4, mfg=62.75, db=62.74, overall=62.75, CAS ID=152726-66-4, METLIN ID=3544 ] 152726-66-4 (202.10857, 3814.1267)(203.1117, 972.7583) 16 203.1157 L-Glutamic acid n-butyl ester - Homocysteinesulfinic acid 3.4792216 Homocysteinesulfinic acid [ C4 H9 N O4 S, mfg=95.59, db=95.59, overall=95.59, CAS ID=31523-80-5, HMP ID=HMDB06462, METLIN ID=58413 ] 31523-80-5 (166.01788, 27703.715)(167.02145, 1797.5343)(168.01866, 1488.2877) 37 167.025 Homocysteinesulfinic acid HMDB06462 - S-(Carboxymethyl)-L-cysteine 3.4960835 C03727 S-(Carboxymethyl)-L-cysteine [ C5 H9 N O4 S, mfg=91.61, db=91.62, overall=91.61, CAS ID=638-23-3, KEGG ID=C03727, METLIN ID=1525 ] 638-23-3 (178.01796, 30402.95)(179.02286, 2243.4978)(180.01894, 1677.3235) 37 179.0252 S-(Carboxymethyl)-L-cysteine - 319.9529@3.4955957 3.4955957 (318.9457, 3366.1545)(319.94733, 1284.2089)(320.95087, 890.1225) 22 319.9529 319.9529@3.4955957 - 171.0895@3.5196793 3.5196793 (170.08223, 3273.7024)(171.0854, 1343.49) 4 171.0895 171.0895@3.5196793 - 257.067@3.507203 3.507203 (256.05957, 3502.4268)(257.06226, 860.735)(258.05725, 1929.125) 9 257.067 257.067@3.507203 - Arg Pro Thr 3.5339143 Arg Pro Thr [ C15 H28 N6 O5, mfg=78.47, db=78.50, overall=78.49, METLIN ID=17797 ] (407.184, 1572.9867)(371.20706, 15614.25)(372.21054, 3432.641)(373.21317, 1140.0043) 31 372.2144 Arg Pro Thr - 1009.0174@3.5167007 3.5167007 (1008.0099, 4023.625)(1009.01306, 1143.2407)(1010.0262, 489.07) 13 1009.0174 1009.0174@3.5167007 - N-Acetyl-L-phenylalanine 3.5382733 N-Acetyl-L-phenylalanine [ C11 H13 N O3, mfg=85.11, db=85.11, overall=85.11, CAS ID=2018-61-3, HMP ID=HMDB00512, METLIN ID=34536 ] 2018-61-3 (206.08229, 10207.096)(207.08691, 1580.2115)(208.0913, 617.31) 34 207.0896 N-Acetyl-L-phenylalanine HMDB00512 - 232.0849@3.59616 3.59616 (231.07777, 3276.0454)(232.08032, 911.91504) 11 232.0849 232.0849@3.59616 - Taurochenodeoxycholic acid 3.5944006 C05465 Taurochenodeoxycholic acid [ C26 H45 N O6 S, mfg=91.37, db=91.27, overall=91.32, Lipid ID=LMST05040005, KEGG ID=C05465, METLIN ID=57991 ] (498.28888, 6426.3276)(499.29208, 2059.5012)(500.29196, 1031.1228) 22 499.2963 Taurochenodeoxycholic acid - LMST05040005 316.8573@3.6941497 3.6941497 (315.84894, 2363.4556) 7 316.8573 316.8573@3.6941497 - 320.8528@3.6860406 3.6860406 (319.84558, 1108.6466) 3 320.8528 320.8528@3.6860406 - C19 H3 O S2 3.6881192 [ C19 H3 O S2, mfg=45.12, overall=45.12 ] (309.95343, 2138.8352)(310.95514, 750.06665) 19 310.9608 C19 H3 O S2 - C18 H O S2 3.686301 [ C18 H O S2, mfg=81.73, overall=81.73 ] (295.93774, 6035.7285)(296.93994, 1323.3368)(297.94003, 805.84906) 36 296.9451 C18 H O S2 - Orotic acid 3.6877422 C00295 Orotic acid [ C5 H4 N2 O4, mfg=59.57, db=59.57, overall=59.57, CAS ID=65-86-1, KEGG ID=C00295, HMP ID=HMDB00226, METLIN ID=318 ] 65-86-1 (155.00995, 4272.7983)(156.0147, 728.9775) 25 156.0173 Orotic acid HMDB00226 - 318.8551@3.6898968 3.6898968 (317.84793, 2663.4512) 9 318.8551 318.8551@3.6898968 - Uracil - 3.6865609 3.6865609 C00106 Uracil [ C4 H4 N2 O2, mfg=89.52, db=89.52, overall=89.52, CAS ID=66-22-8, KEGG ID=C00106, HMP ID=HMDB00300, METLIN ID=258 ] 66-22-8 (111.01995, 9970.442)(112.02432, 892.30273)(113.0239, 123.0) 35 112.0274 Uracil - 3.6865609 HMDB00300 - Taurochenodeoxycholic acid - 3.6667702 3.6667702 C05465 Taurochenodeoxycholic acid [ C26 H45 N O6 S, mfg=93.19, db=93.17, overall=93.18, Lipid ID=LMST05040005, KEGG ID=C05465, METLIN ID=57991 ] (997.58374, 1873.7426)(998.5871, 1471.19)(999.5899, 731.645)(498.28894, 27877.727)(499.29208, 9656.748)(500.29184, 4200.22)(501.29187, 1453.08) 22 499.2961 Taurochenodeoxycholic acid - 3.6667702 - LMST05040005 157.0739@3.69087 3.69087 (156.06642, 3408.965)(157.06961, 689.07) 11 157.0739 157.0739@3.69087 - Oleandolide 3.764336 C11990 Oleandolide [ C20 H34 O7, mfg=96.82, db=96.82, overall=96.82, Lipid ID=LMPK04000031, KEGG ID=C11990, METLIN ID=40995 ] (771.4528, 1456.2433)(772.4566, 1056.825)(773.4603, 524.91)(421.19986, 2130.3198)(422.20285, 892.26)(423.19675, 1025.97)(385.22275, 28908.576)(386.22617, 6730.1177)(387.22876, 2027.1971)(388.2318, 182.41) 36 386.23 Oleandolide - LMPK04000031 Uric acid 3.790449 C00366 Uric acid [ C5 H4 N4 O3, mfg=49.02, db=49.03, overall=49.02, CAS ID=69-93-2, KEGG ID=C00366, HMP ID=HMDB00289, METLIN ID=88 ] 69-93-2 (167.0212, 4249.6323)(168.02878, 842.536) 12 168.0286 Uric acid HMDB00289 - Ramipril 3.80262 C07232 Ramipril [ C23 H32 N2 O5, mfg=67.08, db=66.84, overall=66.96, CAS ID=87333-19-5, KEGG ID=C07232, METLIN ID=2243 ] 87333-19-5 (415.22507, 2304.6638)(416.22836, 829.23663) 16 416.2322 Ramipril - 386.23@3.7897432 3.7897432 (421.1991, 2005.04)(385.22253, 36256.15)(386.2261, 15921.5)(387.2292, 2558.98) 2 386.23 386.23@3.7897432 - C22 H36 N2 S2 3.8158007 [ C22 H36 N2 S2, mfg=81.17, overall=40.58 ] (391.22507, 5292.2124)(392.2284, 1531.8105)(393.2316, 862.72) 29 392.2325 C22 H36 N2 S2 - 135.0542@3.8352113 3.8352113 (134.04729, 2764.55) 10 135.0542 135.0542@3.8352113 - 313.062@3.8409092 3.8409092 (312.05453, 3101.0657)(313.05847, 821.0499) 12 313.062 313.062@3.8409092 - Taurohyocholic acid 3.9026082 C15516 Taurohyocholic acid [ C26 H45 N O7 S, mfg=86.89, db=86.89, overall=86.89, Lipid ID=LMST05040010, KEGG ID=C15516, METLIN ID=57996 ] (1029.5748, 116015.695)(1030.578, 69403.75)(1031.5782, 31677.805)(1032.5787, 10922.257)(1033.5796, 3800.5742)(1034.581, 1188.265)(514.2837, 161823.45)(515.2871, 47915.5)(516.2867, 21526.541)(517.2873, 15984.359)(518.2885, 2811.5898)(519.2918, 601.2) 36 515.2912 Taurohyocholic acid - LMST05040010 573.2495@3.9257197 3.9257197 (572.24146, 9713.919)(573.2447, 3582.9172)(574.2402, 4558.464)(575.2449, 1402.3401)(576.2432, 263.33) 9 573.2495 573.2495@3.9257197 - 600.2688@3.9059882 3.9059882 (599.26135, 6385.2314)(600.2646, 2193.09)(601.26465, 893.89996) 8 600.2688 600.2688@3.9059882 - 575.2468@3.91 3.91 (574.2395, 1304.78) 1 575.2468 575.2468@3.91 - N-Acetyl-DL-methionine 3.916011 N-Acetyl-DL-methionine [ C7 H13 N O3 S, mfg=83.69, db=83.68, overall=83.68, CAS ID=1115-47-5, HMP ID=HMDB11745, METLIN ID=62466 ] 1115-47-5 (190.05447, 6432.406)(191.05727, 968.726)(192.05196, 856.00995) 23 191.0617 N-Acetyl-DL-methionine HMDB11745 - 774.5391@3.9818015 3.9818015 (773.53253, 1627.3887)(774.5355, 987.6221) 8 774.5391 774.5391@3.9818015 - Taurohyocholic acid - 4.0034986 4.0034986 C15516 Taurohyocholic acid [ C26 H45 N O7 S, mfg=88.40, db=88.40, overall=88.40, Lipid ID=LMST05040010, KEGG ID=C15516, METLIN ID=57996 ] (1029.5723, 3775.5833)(1030.5763, 1848.6733)(1031.5748, 1058.4901)(514.28375, 56175.863)(515.2867, 19134.898)(516.28644, 10472.847)(517.2874, 3448.8733)(518.2873, 679.94995) 22 515.2906 Taurohyocholic acid - 4.0034986 - LMST05040010 Sulfolithocholylglycine - 4.0221667 4.0221667 C11301 Sulfolithocholylglycine [ C26 H43 N O7 S, mfg=56.81, db=56.81, overall=56.81, CAS ID=15324-64-8, KEGG ID=C11301, HMP ID=HMDB02639, METLIN ID=6725 ] 15324-64-8 (1025.5432, 7684.9375)(1026.5469, 6269.0767)(1027.5562, 11630.266)(1028.5609, 6596.4053)(1029.5706, 8495.7)(1030.5754, 3259.51)(1031.5778, 1447.25)(512.2682, 58926.043)(513.2713, 18192.516)(514.2826, 18543.27) 18 513.2756 Sulfolithocholylglycine - 4.0221667 HMDB02639 - 117.0579@4.038483 4.038483 (116.05054, 2255.8235) 3 117.0579 117.0579@4.038483 - 383.8748@4.044092 4.044092 (382.86765, 3420.561)(383.87036, 876.388)(384.8646, 5045.796)(385.8682, 549.28)(386.8619, 1429.24) 18 383.8748 383.8748@4.044092 - C15 H13 N2 O 4.041217 [ C15 H13 N2 O, mfg=84.24, overall=84.24 ] (236.0947, 7332.2354)(237.09842, 1189.9978) 10 237.101 C15 H13 N2 O - C7 H13 N O3 S2 4.043679 [ C7 H13 N O3 S2, mfg=96.42, overall=96.42 ] (445.0594, 1734.81)(446.0616, 809.4375)(447.0574, 937.675)(222.02649, 19493.438)(223.02916, 2528.0208)(224.02309, 2443.1426)(225.018, 298.19) 33 223.0338 C7 H13 N O3 S2 - Allysine 4.075222 C01475 Allysine [ C6 H11 N O3, mfg=76.21, db=76.20, overall=76.21, CAS ID=1962-83-0, KEGG ID=C01475, HMP ID=HMDB01263, METLIN ID=6118 ] 1962-83-0 (144.06654, 6962.451)(145.06958, 949.0082) 25 145.0738 Allysine HMDB01263 - 545.8737@4.0627193 4.0627193 (544.86646, 2737.7449) 2 545.8737 545.8737@4.0627193 - 543.8757@4.0658245 4.0658245 (542.86865, 2279.1702) 4 543.8757 543.8757@4.0658245 - Guanosine 4.06969 C00387 Guanosine [ C10 H13 N5 O5, mfg=73.38, db=73.32, overall=73.35, CAS ID=118-00-3, KEGG ID=C00387, HMP ID=HMDB00133, METLIN ID=87 ] 118-00-3 (601.1536, 598.78)(318.06125, 758.995)(282.08435, 5413.758)(283.0872, 1142.5067) 17 283.0918 Guanosine HMDB00133 - Indole 4.094502 C00463 Indole [ C8 H7 N, db=62.34, overall=62.34, CAS ID=120-72-9, KEGG ID=C00463, HMP ID=HMDB00738, METLIN ID=286 ] 120-72-9 (116.05047, 3740.732)(117.05414, 882.2334) 14 117.0576 Indole HMDB00738 - N-Formylmethionine 4.1363745 C03145 N-Formylmethionine [ C6 H11 N O3 S, mfg=59.73, db=59.71, overall=59.72, CAS ID=4289-98-9, KEGG ID=C03145, METLIN ID=65914 ] 4289-98-9 (176.03874, 2800.4841)(177.0424, 613.47) 14 177.046 N-Formylmethionine - 377.8782@4.17986 4.17986 (376.87122, 2367.155) 4 377.8782 377.8782@4.17986 - Cytidine 4.232026 C00475 Cytidine [ C9 H13 N3 O5, mfg=84.55, db=84.53, overall=84.54, CAS ID=65-46-3, KEGG ID=C00475, HMP ID=HMDB00089, METLIN ID=3376 ] 65-46-3 (278.05524, 1806.2637)(242.07823, 10605.328)(243.08162, 1433.8345) 37 243.0855 Cytidine HMDB00089 - C20 H24 N4 O6 S 4.2327285 [ C20 H24 N4 O6 S, mfg=93.63, overall=93.63 ] (447.13376, 8771.453)(448.13736, 2012.8362)(449.13898, 724.52) 37 448.1412 C20 H24 N4 O6 S - 8-Hydroxy-3,5,7,3'',4'',5''-hexamethoxyflavone 4.2811756 8-Hydroxy-3,5,7,3'',4'',5''-hexamethoxyflavone [ C21 H22 O9, mfg=90.67, db=90.65, overall=90.66, Lipid ID=LMPK12113280, METLIN ID=51692 ] (417.11844, 8327.068)(418.12198, 2174.8633)(419.12418, 878.365) 19 418.126 8-Hydroxy-3,5,7,3'',4'',5''-hexamethoxyflavone - LMPK12113280 C26 H20 N5 O3 4.308235 [ C26 H20 N5 O3, mfg=78.84, overall=78.84 ] (449.1493, 5378.971)(450.15292, 1321.5353) 35 450.1563 C26 H20 N5 O3 - 543.8758@4.306965 4.306965 (542.86865, 2254.1667)(543.8705, 546.91)(544.8661, 3021.62) 6 543.8758 543.8758@4.306965 - Taurohyocholic acid - 4.322024 4.322024 C15516 Taurohyocholic acid [ C26 H45 N O7 S, mfg=90.55, db=90.55, overall=90.55, Lipid ID=LMST05040010, KEGG ID=C15516, METLIN ID=57996 ] (1029.5743, 8467.073)(1030.5775, 5232.373)(1031.5774, 2522.1501)(1032.5791, 1927.64)(514.28375, 83578.945)(515.2868, 28043.598)(516.28644, 13283.5)(517.2871, 6374.999)(518.288, 1091.195) 32 515.2911 Taurohyocholic acid - 4.322024 - LMST05040010 627.3041@4.3264976 4.3264976 (626.2969, 5282.955)(627.3003, 2259.5066)(628.29956, 854.758) 8 627.3041 627.3041@4.3264976 - 600.2683@4.3283606 4.3283606 (599.2609, 5097.284)(600.2644, 1946.74)(601.26337, 899.466) 10 600.2683 600.2683@4.3283606 - Creatinine 4.383683 C00791 Creatinine [ C4 H7 N3 O, mfg=85.40, db=85.40, overall=85.40, CAS ID=60-27-5, KEGG ID=C00791, HMP ID=HMDB00562, METLIN ID=8 ] 60-27-5 (112.05158, 15754.567)(113.05489, 1109.6428) 35 113.0589 Creatinine HMDB00562 - 284.0898@4.4639153 4.4639153 (283.08234, 6812.7397)(284.0858, 1356.9232)(285.0863, 711.37) 16 284.0898 284.0898@4.4639153 - C26 H20 N5 O3 - 4.496282 4.496282 [ C26 H20 N5 O3, mfg=78.89, overall=78.89 ] (449.1493, 6334.484)(450.15274, 1549.4935) 37 450.1566 C26 H20 N5 O3 - 4.496282 - C17 H Cl3 O3 S5 4.6204247 [ C17 H Cl3 O3 S5, mfg=47.60, overall=47.60 ] (516.7521, 3278.9097) 23 517.7594 C17 H Cl3 O3 S5 - 573.812@4.6197453 4.6197453 (572.805, 1422.3365) 3 573.812 573.812@4.6197453 - 631.7678@4.6076484 4.6076484 (630.76056, 3707.7437)(631.76575, 851.7689)(632.759, 3811.1008)(633.7647, 937.975)(634.75854, 1507.145)(635.763, 175.58) 22 631.7678 631.7678@4.6076484 - 663.7633@4.653169 4.653169 (662.7557, 1563.0771) 14 663.7633 663.7633@4.653169 - 597.7861@4.6555157 4.6555157 (632.7592, 4200.09)(596.77637, 1462.9388) 8 597.7861 597.7861@4.6555157 - 661.7646@4.6226373 4.6226373 (660.75745, 1543.683) 13 661.7646 661.7646@4.6226373 - 542.781@4.6071987 4.6071987 (541.77325, 4602.63)(542.7716, 741.66504)(543.77155, 4392.4297)(544.7761, 0.0)(545.7697, 1893.83) 11 542.781 542.781@4.6071987 - 566.7992@4.6246905 4.6246905 (565.794, 1377.1643)(566.8093, 1145.265)(567.7966, 526.0) 7 566.7992 566.7992@4.6246905 - C9 H3 Cl3 N2 O7 S5 4.632716 [ C9 H3 Cl3 N2 O7 S5, mfg=47.58, overall=47.58 ] (514.7538, 2804.6897) 21 515.7613 C9 H3 Cl3 N2 O7 S5 - 527.7886@4.6431546 4.6431546 (526.7814, 10851.673)(527.7876, 1213.4263)(528.78436, 3896.1838)(529.79144, 666.545) 8 527.7886 527.7886@4.6431546 - 571.8138@4.638084 4.638084 (570.8066, 2871.4155)(571.8154, 714.79834)(572.80457, 1220.092) 18 571.8138 571.8138@4.638084 - 629.7709@4.6605577 4.6605577 (628.76276, 1797.1693)(629.7676, 597.01)(630.7608, 4420.88)(631.7664, 890.76)(632.7586, 4682.67)(633.7646, 1044.41) 18 629.7709 629.7709@4.6605577 - 567.8175@4.649508 4.649508 (566.8103, 1313.5599)(567.7992, 517.19)(568.8089, 3544.16)(569.8159, 0.0)(570.8073, 3193.03)(571.8152, 0.0)(572.8051, 1053.46) 5 567.8175 567.8175@4.649508 - Taurohyocholic acid - 4.592833 4.592833 C15516 Taurohyocholic acid [ C26 H45 N O7 S, mfg=77.53, db=77.53, overall=77.53, Lipid ID=LMST05040010, KEGG ID=C15516, METLIN ID=57996 ] (1029.575, 17767.164)(1030.5784, 14173.8955)(1031.5782, 6696.096)(1032.578, 3386.3901)(1033.5782, 928.95)(514.2837, 82044.11)(515.287, 31568.158)(516.2868, 19286.697)(517.28766, 11482.655)(518.2887, 2482.7434)(519.2894, 249.55) 34 515.2912 Taurohyocholic acid - 4.592833 - LMST05040010 C8 H13 N6 O2 4.6148195 [ C8 H13 N6 O2, mfg=82.20, overall=82.20 ] (224.10231, 6376.103)(225.10611, 833.15497) 28 225.1094 C8 H13 N6 O2 - deschlorobenzoyl Indomethacin 4.615958 deschlorobenzoyl Indomethacin [ C12 H13 N O3, mfg=62.11, db=62.09, overall=62.10, CAS ID=32387-22-7, METLIN ID=829 ] 32387-22-7 (218.0823, 3781.1592)(219.08426, 1029.9341) 21 219.0897 deschlorobenzoyl Indomethacin - PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) 4.6102796 C00626 PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) [ C49 H83 O13 P, db=74.26, overall=74.26, KEGG ID=C00626, HMP ID=HMDB09920, METLIN ID=61305 ] (909.5486, 4017.6963)(910.55206, 2453.49)(911.56165, 1407.7285) 25 910.5558 PI(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/18:0) HMDB09920 - 542.7238@4.6237445 4.6237445 (541.7169, 1363.83)(542.7154, 847.87) 2 542.7238 542.7238@4.6237445 - 676.8926@4.6219773 4.6219773 (675.8855, 2417.72)(676.88837, 1022.0433)(677.8831, 3533.4402)(678.8863, 1387.56)(679.8995, 3046.12)(680.8876, 283.29) 9 676.8926 676.8926@4.6219773 - 682.9114@4.624114 4.624114 (681.9048, 3520.0076)(682.9073, 894.396)(683.90295, 4727.848)(684.90576, 653.3367)(685.9013, 2140.29) 14 682.9114 682.9114@4.624114 - 642.9116@4.6256237 4.6256237 (677.88367, 2290.19)(678.8845, 899.59)(679.9004, 1519.06)(641.9006, 2013.9918)(642.9015, 1137.41)(643.8984, 4915.88)(644.9011, 748.7)(645.8958, 1619.03) 6 642.9116 642.9116@4.6256237 - 541.8067@4.630927 4.630927 (540.7983, 2125.8298) 4 541.8067 541.8067@4.630927 - 617.7436@4.627 4.627 (616.7363, 929.01) 1 617.7436 617.7436@4.627 - 529.797@4.6536937 4.6536937 (528.7845, 4033.115)(529.7961, 1103.3301)(530.7956, 2257.3599) 6 529.797 529.797@4.6536937 - C14 H Cl3 N4 O10 S2 4.636237 [ C14 H Cl3 N4 O10 S2, mfg=47.60, overall=47.60 ] (588.78925, 827.78174)(552.81476, 2939.58)(553.81726, 2109.33)(554.81287, 7643.2803)(555.81494, 2889.7651)(556.8104, 7488.265)(557.8136, 1800.335)(558.8089, 4277.35)(559.8114, 536.89) 17 553.8214 C14 H Cl3 N4 O10 S2 - 596.7335@4.6388016 4.6388016 (595.7262, 3933.8318)(596.7262, 1120.4893)(597.7237, 10729.358)(598.725, 2512.0193)(599.72174, 10797.424)(600.7231, 2355.1287)(601.7203, 3791.3438)(602.7216, 834.7275)(603.718, 166.54) 28 596.7335 596.7335@4.6388016 - PI(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) 4.631914 PI(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) [ C47 H79 O13 P, db=40.11, overall=40.11, Lipid ID=LMGP06010848, METLIN ID=80870 ] (881.5176, 3040.985)(882.52057, 1702.2738)(883.5327, 9947.714)(884.53625, 5159.547) 25 882.5246 PI(18:1(9Z)/20:5(5Z,8Z,11Z,14Z,17Z)) - LMGP06010848 555.729@4.638977 4.638977 (554.7215, 3979.1526)(555.7232, 1216.8826)(556.72046, 10925.825)(557.7218, 2285.7346)(558.71857, 10393.711)(559.72064, 2044.0951)(560.7167, 3656.4858)(561.7184, 682.4551)(562.7127, 264.50333) 30 555.729 555.729@4.638977 - 933.5917@4.636209 4.636209 (932.5843, 2130.132)(933.58655, 566.224)(942.5753, 12670.046)(943.5785, 2363.7642)(944.5758, 2042.4325)(934.5822, 12526.322)(935.5858, 2152.8818)(936.5804, 31206.84)(937.5837, 5806.81)(938.5785, 41070.22)(939.58167, 7182.432)(940.57654, 29784.547)(941.5801, 4622.142) 10 933.5917 933.5917@4.636209 - 503.8083@4.6316175 4.6316175 (502.80066, 1601.21)(484.7897, 1042.03) 2 503.8083 503.8083@4.6316175 - 176.0322@4.638045 4.638045 (175.0249, 3797.7424)(176.0301, 871.8) 15 176.0322 176.0322@4.638045 - 783.9936@4.637139 4.637139 (782.987, 1738.3672)(783.99084, 762.675)(784.985, 2425.84)(785.9823, 928.4)(786.9839, 288.53) 7 783.9936 783.9936@4.637139 - 555.8201@4.6378064 4.6378064 (554.81226, 6809.9785)(555.815, 2653.542)(564.8027, 3049.97)(556.8105, 7100.826)(557.81305, 1755.8047)(558.8087, 4901.504)(559.81024, 968.9223)(560.8063, 7425.812)(561.8077, 1174.4299)(562.80426, 6458.6235)(563.8039, 1196.9) 32 555.8201 555.8201@4.6378064 - 1415.372@4.638919 4.638919 (1414.3649, 2427.6157)(1415.3685, 793.44434)(1424.356, 2898.4824)(1425.3585, 894.765)(1416.363, 5991.816)(1417.3662, 1718.4232)(1418.3612, 9162.657)(1419.3644, 2442.1626)(1420.3595, 8894.779)(1421.362, 2401.7393)(1422.3577, 5929.914)(1423.3607, 1728.1078) 21 1415.372 1415.372@4.638919 - 610.7492@4.6390758 4.6390758 (609.74225, 2425.2197)(610.74457, 900.1489)(611.73944, 6795.2617)(612.74146, 1583.3195)(613.73737, 6687.073)(614.7392, 1588.0317)(615.73566, 2375.2334)(616.73846, 237.97) 26 610.7492 610.7492@4.6390758 - 1364.3383@4.6365924 4.6365924 (1363.3298, 1430.0894)(1364.3336, 909.5984)(1365.3314, 3816.3098)(1366.334, 2252.3174)(1367.3309, 4067.9702)(1368.3337, 2352.455)(1369.3322, 1940.8134) 18 1364.3383 1364.3383@4.6365924 - 925.5905@4.6373816 4.6373816 (960.55206, 690.5343)(924.58344, 16792.92)(925.58527, 6057.741)(926.5808, 12529.058)(927.58307, 3801.9756)(928.5789, 5686.608)(929.5819, 1470.9584)(930.57825, 1284.0436)(931.5811, 206.86) 27 925.5905 925.5905@4.6373816 - 518.8003@4.6381106 4.6381106 (517.79297, 8421.285)(518.7953, 1175.3435)(519.791, 28234.262)(520.79425, 2753.6318)(521.78925, 27757.6)(522.78815, 6099.755)(523.78754, 9983.938) 32 518.8003 518.8003@4.6381106 - PI(20:3(5Z,8Z,11Z)/18:1(11Z)) 4.6371 C00626 PI(20:3(5Z,8Z,11Z)/18:1(11Z)) [ C47 H83 O13 P, db=98.15, overall=98.15, KEGG ID=C00626, HMP ID=HMDB09881, METLIN ID=61266 ] (885.54877, 71747.62)(886.55225, 36918.01)(887.55646, 12857.756)(888.5602, 2910.5203)(889.56323, 769.1169) 37 886.5561 PI(20:3(5Z,8Z,11Z)/18:1(11Z)) HMDB09881 - 924.5971@4.637736 4.637736 (923.5903, 10485.525) 22 924.5971 924.5971@4.637736 - 79.9262@4.639449 4.639449 (78.918915, 105419.78) 36 79.9262 79.9262@4.639449 - 493.7792@4.6388655 4.6388655 (1022.5368, 851.93)(492.77203, 4660.6)(493.77496, 708.32874)(494.76996, 7200.7573)(495.7737, 675.56)(496.768, 3441.33) 29 493.7792 493.7792@4.6388655 - 537.7289@4.6400647 4.6400647 (536.72174, 4770.656)(537.7228, 1005.5567)(538.7198, 7245.1157)(539.7201, 1654.5045)(540.71814, 5393.1875)(541.71857, 1437.04)(542.71643, 2399.2861) 26 537.7289 537.7289@4.6400647 - C10 Cl2 N3 O6 S4 4.6398053 [ C10 Cl2 N3 O6 S4, mfg=47.58, overall=47.58 ] (910.6019, 17028.398)(911.6047, 3946.2778)(920.5932, 127439.85)(921.5954, 24324.598)(922.5898, 32446.232)(923.5903, 1258.08)(924.583, 1379.84)(912.60065, 123946.39)(913.6035, 22184.783)(914.5991, 305439.84)(915.6019, 54439.605)(916.59735, 407867.25)(917.59985, 72263.88)(918.5954, 302262.62)(919.59784, 54463.926)(490.77423, 1714.7965)(454.7976, 45900.76)(455.80093, 4270.3735)(456.79584, 141736.52)(457.79895, 12858.951)(458.79382, 138314.45)(459.797, 12640.294)(460.79193, 45837.562)(461.79504, 4001.9365)(462.79663, 797.7759) 37 455.8048 C10 Cl2 N3 O6 S4 - 375.879@4.639696 4.639696 (374.8716, 52250.234)(375.87506, 4847.0645)(376.86975, 103125.71)(377.87317, 9394.715)(378.86804, 50922.617)(379.87128, 4663.4556)(380.87393, 904.5497) 37 375.879 375.879@4.639696 - 535.7784@4.639945 4.639945 (534.77136, 1456.6832) 3 535.7784 535.7784@4.639945 - 1369.341@4.6353126 4.6353126 (1368.3337, 2298.4927)(1369.3314, 1922.8613)(1370.3329, 955.64) 7 1369.341 1369.341@4.6353126 - 954.5434@4.6378613 4.6378613 (953.5361, 4642.014)(954.54193, 2822.8735)(955.5447, 1262.0818)(956.54846, 344.505) 23 954.5434 954.5434@4.6378613 - ?-Hydroxypyruvic acid 4.64277 C00168 ?-Hydroxypyruvic acid [ C3 H4 O4, mfg=47.49, db=47.49, overall=47.49, CAS ID=1113-60-6, Lipid ID=LMFA01060198, KEGG ID=C00168, HMP ID=HMDB01352, METLIN ID=482 ] 1113-60-6 (103.003815, 3789.1707) 13 104.0111 ?-Hydroxypyruvic acid HMDB01352 - LMFA01060198 543.7242@4.6412907 4.6412907 (542.7168, 1779.4651) 2 543.7242 543.7242@4.6412907 - 573.8048@4.646 4.646 (572.7975, 1274.4)(573.8159, 898.79) 1 573.8048 573.8048@4.646 - 941.5842@4.656 4.656 (940.5769, 25960.37)(941.5801, 5301.54)(942.5754, 10535.07) 1 941.5842 941.5842@4.656 - 648.8438@4.6588817 4.6588817 (647.8372, 2224.3699)(648.83545, 926.94)(649.83466, 874.91) 3 648.8438 648.8438@4.6588817 - C15 H2 N O13 S5 4.6388426 [ C15 H2 N O13 S5, mfg=77.76, overall=77.76 ] (562.8043, 7303.1953)(563.80273, 1539.2389)(564.8025, 2681.525)(565.7976, 672.375)(566.809, 626.65) 10 563.8116 C15 H2 N O13 S5 - C33 H4 Cl3 N O2 S3 4.660375 [ C33 H4 Cl3 N O2 S3, mfg=80.08, overall=80.08 ] (645.8391, 2026.3145)(646.8408, 940.015)(647.83685, 2960.995)(648.8409, 1391.19)(649.8364, 1402.96) 9 646.8464 C33 H4 Cl3 N O2 S3 - 145.0527@4.6635423 4.6635423 (144.0454, 5468.942)(145.04915, 1253.7142) 18 145.0527 145.0527@4.6635423 - 540.8194@4.6416802 4.6416802 (539.81177, 2162.0024)(540.80005, 1224.3177)(541.81055, 5894.4355)(542.8035, 1251.6146)(543.80896, 5706.0137)(544.8102, 1001.30774)(545.8079, 2214.2964) 19 540.8194 540.8194@4.6416802 - 542.7246@4.6496234 4.6496234 (541.71704, 1494.9663)(542.7176, 807.04) 8 542.7246 542.7246@4.6496234 - PI(20:4(8Z,11Z,14Z,17Z)/16:0) 4.6654606 C00626 PI(20:4(8Z,11Z,14Z,17Z)/16:0) [ C45 H79 O13 P, db=84.75, overall=84.75, KEGG ID=C00626, HMP ID=HMDB09899, METLIN ID=61284 ] (857.5174, 15223.02)(858.5209, 7720.141)(859.52734, 3886.9387)(860.532, 1119.6034) 36 858.5246 PI(20:4(8Z,11Z,14Z,17Z)/16:0) HMDB09899 - 544.8142@4.652038 4.652038 (543.8077, 4532.42)(544.7966, 744.78)(545.8069, 1273.81) 2 544.8142 544.8142@4.652038 - 553.8209@4.6628075 4.6628075 (588.7916, 587.48)(552.81287, 1838.625) 2 553.8209 553.8209@4.6628075 - 1075.56@4.6589413 4.6589413 (1074.5531, 1491.9717) 12 1075.56 1075.56@4.6589413 - 639.8631@4.635412 4.635412 (638.8553, 1189.72) 4 639.8631 639.8631@4.635412 - C14 H2 Cl2 N4 O11 S5 4.6693006 [ C14 H2 Cl2 N4 O11 S5, mfg=85.75, overall=85.75 ] (630.7605, 4778.306)(631.76544, 1080.8123)(632.7589, 5038.582)(633.76416, 948.7608)(634.7576, 2035.7429) 31 631.7674 C14 H2 Cl2 N4 O11 S5 - 569.8159@4.6405745 4.6405745 (568.8085, 2904.3079)(569.81445, 693.50336)(570.8067, 3526.78)(571.81433, 326.6)(572.8044, 1385.5349) 20 569.8159 569.8159@4.6405745 - 544.7788@4.621144 4.621144 (543.7715, 4565.1436)(544.7729, 633.7633)(545.77136, 1407.9451) 21 544.7788 544.7788@4.621144 - 860.5392@4.6951866 4.6951866 (859.53107, 5871.694)(860.5357, 2460.3887) 9 860.5392 860.5392@4.6951866 - 888.5695@4.6893926 4.6893926 (887.56305, 5099.7603)(888.5664, 2549.5652)(889.5708, 967.26) 4 888.5695 888.5695@4.6893926 - C11 H5 Cl2 O11 S5 4.680231 [ C11 H5 Cl2 O11 S5, mfg=91.64, overall=91.64 ] (541.7732, 4818.126)(542.7745, 725.6959)(543.77136, 4660.2617)(544.7736, 470.45334)(545.7695, 1596.3267) 22 542.7803 C11 H5 Cl2 O11 S5 - C27 H36 N6 O4 4.757468 [ C27 H36 N6 O4, mfg=65.75, overall=32.88 ] (507.272, 2435.6572)(508.2754, 1104.8789) 22 508.2792 C27 H36 N6 O4 - PI(18:1(9Z)/18:2(9Z,12Z)) 4.7113395 PI(18:1(9Z)/18:2(9Z,12Z)) [ C45 H81 O13 P, db=62.15, overall=62.15, Lipid ID=LMGP06010931, METLIN ID=80953 ] (859.5324, 5265.1636)(860.5363, 2594.131) 22 860.5394 PI(18:1(9Z)/18:2(9Z,12Z)) - LMGP06010931 631.7667@4.72 4.72 (630.7594, 1284.85) 1 631.7667 631.7667@4.72 - 460.8046@4.716584 4.716584 (459.79715, 1946.77) 2 460.8046 460.8046@4.716584 - PI(18:1(9Z)/18:1(9Z)) 4.7284927 C00626 PI(18:1(9Z)/18:1(9Z)) [ C45 H83 O13 P, db=89.77, overall=89.77, KEGG ID=C00626, HMP ID=HMDB09837, METLIN ID=61222 ] (861.54846, 11734.098)(862.5521, 5927.0337)(863.5583, 2601.609)(864.56354, 785.4674) 36 862.5556 PI(18:1(9Z)/18:1(9Z)) HMDB09837 - C41 H75 N6 S3 4.728753 [ C41 H75 N6 S3, mfg=86.31, overall=43.16 ] (746.512, 8200.745)(747.51556, 3911.8)(748.5244, 2399.6833)(749.528, 490.87) 25 747.5196 C41 H75 N6 S3 - 930.5426@4.729783 4.729783 (965.5179, 613.04)(929.53546, 1875.1439)(930.53973, 1075.76)(931.5379, 628.46) 18 930.5426 930.5426@4.729783 - 863.5593@4.732327 4.732327 (862.5517, 6447.2026)(863.5586, 2765.391)(864.5643, 1032.926) 8 863.5593 863.5593@4.732327 - PE(22:5(7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z)) 4.7289543 C00350 PE(22:5(7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z)) [ C45 H78 N O7 P, db=79.05, overall=79.05, KEGG ID=C00350, HMP ID=HMDB09677, METLIN ID=61066 ] (774.5429, 3908.1577)(775.54626, 2011.3242)(776.55286, 1072.344) 22 775.5502 PE(22:5(7Z,10Z,13Z,16Z,19Z)/P-18:1(11Z)) HMDB09677 - PE(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 4.7443237 C00350 PE(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) [ C45 H76 N O8 P, db=63.47, overall=63.47, KEGG ID=C00350, HMP ID=HMDB09366, METLIN ID=60762 ] (788.52234, 6380.675)(789.5257, 3323.112) 27 789.5298 PE(20:3(8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) HMDB09366 - 569.8157@4.7005877 4.7005877 (568.80884, 2526.3633) 6 569.8157 569.8157@4.7005877 - 544.7789@4.6906676 4.6906676 (543.77136, 4656.079)(544.7721, 693.67596)(545.7695, 2094.8262) 10 544.7789 544.7789@4.6906676 - Taurohyocholic acid - 4.759052 4.759052 C15516 Taurohyocholic acid [ C26 H45 N O7 S, mfg=84.44, db=84.44, overall=84.44, Lipid ID=LMST05040010, KEGG ID=C15516, METLIN ID=57996 ] (514.28375, 21504.525)(515.28687, 6545.0146)(516.28644, 4325.819)(517.2873, 1299.2333) 18 515.2909 Taurohyocholic acid - 4.759052 - LMST05040010 PI(18:1(11Z)/16:1(9Z)) 4.7577825 C00626 PI(18:1(11Z)/16:1(9Z)) [ C43 H79 O13 P, db=74.86, overall=74.86, KEGG ID=C00626, HMP ID=HMDB09823, METLIN ID=61208 ] (833.51733, 9178.029)(834.5212, 5080.022)(835.5293, 2856.6326)(836.53345, 1061.6893) 36 834.5245 PI(18:1(11Z)/16:1(9Z)) HMDB09823 - C42 H63 N10 O 4.7586126 [ C42 H63 N10 O, mfg=68.15, overall=34.08 ] (722.5119, 2865.9282)(723.5151, 1418.3138) 19 723.5193 C42 H63 N10 O - Nanchangmycin 4.760864 C12047 Nanchangmycin [ C47 H78 O14, db=55.65, overall=55.65, CAS ID=65101-87-3, KEGG ID=C12047, METLIN ID=69274 ] 65101-87-3 (901.50696, 1723.4069)(902.51495, 952.28)(903.51917, 780.905) 10 902.518 Nanchangmycin - PE(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)) 4.771625 C00350 PE(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)) [ C45 H78 N O8 P, db=80.08, overall=80.08, KEGG ID=C00350, HMP ID=HMDB09365, METLIN ID=60761 ] (790.53754, 7053.1597)(791.5412, 3492.171)(792.5484, 1791.3668)(793.5539, 558.904) 30 791.5449 PE(20:3(8Z,11Z,14Z)/20:3(8Z,11Z,14Z)) HMDB09365 - 831.5021@4.776896 4.776896 (830.49475, 4713.8267)(831.4986, 2583.7424)(832.5079, 2203.8325) 25 831.5021 831.5021@4.776896 - PE(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)) 4.777125 C00350 PE(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)) [ C43 H74 N O8 P, db=63.22, overall=63.22, KEGG ID=C00350, HMP ID=HMDB09325, METLIN ID=60721 ] (762.5069, 26456.059)(763.5101, 12779.344)(764.52057, 10850.965)(765.525, 5697.8247) 33 763.5145 PE(20:3(5Z,8Z,11Z)/18:3(6Z,9Z,12Z)) HMDB09325 - 899.4894@4.7781315 4.7781315 (898.4815, 2560.464)(899.4868, 1455.2921)(900.49615, 1197.1254) 19 899.4894 899.4894@4.7781315 - PE(20:2(11Z,14Z)/18:2(9Z,12Z)) 4.801623 C00350 PE(20:2(11Z,14Z)/18:2(9Z,12Z)) [ C43 H78 N O8 P, db=95.78, overall=47.89, KEGG ID=C00350, HMP ID=HMDB09291, METLIN ID=60687 ] (766.5379, 10130.776)(767.54144, 4867.3037)(768.54535, 1674.0101)(769.5466, 365.75)(748.5276, 4866.95)(749.5306, 2507.6902)(750.5428, 1262.43) 33 767.5451 PE(20:2(11Z,14Z)/18:2(9Z,12Z)) HMDB09291 - 461.7995@4.7675233 4.7675233 (460.7919, 1459.45) 2 461.7995 461.7995@4.7675233 - C11 H10 N2 O2 S 4.7998767 [ C11 H10 N2 O2 S, mfg=89.57, overall=89.57 ] (269.0157, 1155.0355)(233.0392, 11017.11)(234.04254, 2043.159)(235.0369, 1219.3994) 32 234.0465 C11 H10 N2 O2 S - PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(9Z)) 4.7987056 C00350 PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(9Z)) [ C45 H80 N O7 P, db=80.94, overall=80.94, KEGG ID=C00350, HMP ID=HMDB09612, METLIN ID=61001 ] (776.55865, 4734.656)(777.5621, 2427.8572)(778.56915, 1224.7876) 25 777.566 PE(22:4(7Z,10Z,13Z,16Z)/P-18:1(9Z)) HMDB09612 - C45 H71 O8 4.8064265 [ C45 H71 O8, mfg=90.18, overall=45.09 ] (738.5069, 8386.369)(739.51013, 3968.5676)(740.51526, 1703.7875) 32 739.5142 C45 H71 O8 - 288.0593@4.8193192 4.8193192 (287.05234, 1890.4135) 6 288.0593 288.0593@4.8193192 - 291.0135@4.8224583 4.8224583 (290.0062, 1768.6752) 4 291.0135 291.0135@4.8224583 - C37 H78 Cl N4 O6 S 4.8452415 [ C37 H78 Cl N4 O6 S, mfg=66.18, overall=33.09 ] (740.52203, 4777.8647)(741.5258, 2145.618)(742.5367, 2607.8074) 33 741.5296 C37 H78 Cl N4 O6 S - 811.5322@4.881993 4.881993 (810.5248, 1712.7325)(811.5292, 918.62) 4 811.5322 811.5322@4.881993 - C45 H75 O8 4.88579 [ C45 H75 O8, mfg=89.96, overall=44.98 ] (742.53796, 5791.9497)(743.54126, 2667.7485)(744.54645, 1134.3336) 31 743.5454 C45 H75 O8 - 783.5017@4.884593 4.884593 (782.4943, 1774.0071)(783.4973, 993.6988) 10 783.5017 783.5017@4.884593 - C43 H71 O8 4.881954 [ C43 H71 O8, mfg=85.73, overall=42.87 ] (714.5071, 6010.2266)(715.5104, 2734.571)(716.5177, 1243.3279) 34 715.5144 C43 H71 O8 - 377.8944@4.884898 4.884898 (376.8863, 3331.98) 4 377.8944 377.8944@4.884898 - 379.8923@4.885057 4.885057 (378.88498, 3438.9084)(379.88928, 800.26666)(380.8834, 3216.3567) 8 379.8923 379.8923@4.885057 - 745.5554@4.9028873 4.9028873 (744.5478, 1370.03) 2 745.5554 745.5554@4.9028873 - 811.533@4.8969517 4.8969517 (810.52576, 2108.002)(811.52844, 1225.76) 5 811.533 811.533@4.8969517 - 377.8943@4.932 4.932 (376.887, 1231.52) 1 377.8943 377.8943@4.932 - 285.081@4.9863467 4.9863467 (284.07388, 2545.4333) 6 285.081 285.081@4.9863467 - 312.1173@4.9822626 4.9822626 (311.10938, 2333.4263) 5 312.1173 312.1173@4.9822626 - 258.0618@4.984211 4.984211 (257.05478, 4203.182)(258.0586, 887.1738)(259.05234, 1980.7186) 19 258.0618 258.0618@4.984211 - 203.0615@4.9982743 4.9982743 (202.05444, 2142.3442) 5 203.0615 203.0615@4.9982743 - 630.1754@5.036325 5.036325 (629.16754, 1662.5271)(630.17236, 754.77997) 14 630.1754 630.1754@5.036325 - 521.9158@5.150662 5.150662 (520.9092, 1467.6299) 4 521.9158 521.9158@5.150662 - 899.5658@5.3007755 5.3007755 (898.55884, 2545.7654)(899.56213, 1547.0776)(900.569, 1072.6375) 13 899.5658 899.5658@5.3007755 - 208.0852@5.2982435 5.2982435 (207.07764, 3869.3918)(208.07654, 1092.8301) 13 208.0852 208.0852@5.2982435 - 951.547@5.352819 5.352819 (950.542, 1312.02)(951.54364, 937.0018) 6 951.547 951.547@5.352819 - 233.0626@5.353482 5.353482 (232.05542, 2575.7166)(233.0595, 819.11) 9 233.0626 233.0626@5.353482 - 887.5873@5.371497 5.371497 (886.5795, 3577.4182)(887.5832, 1912.6364)(888.5891, 1131.8325) 11 887.5873 887.5873@5.371497 - 877.5807@5.360395 5.360395 (876.57336, 5067.925)(877.5763, 2699.535) 2 877.5807 877.5807@5.360395 - 875.566@5.368912 5.368912 (874.55817, 4968.4194)(875.5616, 2779.445) 27 875.566 875.566@5.368912 - 883.556@5.3650656 5.3650656 (882.5473, 4520.5923)(883.55035, 2526.1016)(884.56036, 2139.1553)(885.5658, 794.56995)(886.5789, 445.99)(864.52356, 1178.875) 27 883.556 883.556@5.3650656 - 859.5561@5.364329 5.364329 (858.5488, 5679.3906)(859.5522, 3089.7197)(860.5582, 1745.4075) 13 859.5561 859.5561@5.364329 - 920.5571@5.3921328 5.3921328 (919.5519, 5072.825)(920.558, 3462.41)(921.5627, 1140.94) 2 920.5571 920.5571@5.3921328 - 877.5817@5.390017 5.390017 (876.5744, 13419.871)(877.5779, 7220.985)(878.5852, 5408.58) 25 877.5817 877.5817@5.390017 - 892.548@5.39 5.39 (891.5407, 1261.62) 1 892.548 892.548@5.39 - 887.5869@5.3867254 5.3867254 (886.5792, 2706.4827)(887.58307, 1517.1376)(888.5908, 988.124) 8 887.5869 887.5869@5.3867254 - 945.5691@5.38264 5.38264 (944.5615, 2316.2666)(945.5649, 1361.4138)(946.57153, 1102.9199) 15 945.5691 945.5691@5.38264 - 857.5403@5.396 5.396 (856.533, 1566.17) 1 857.5403 857.5403@5.396 - 987.5408@5.4082985 5.4082985 (986.5336, 6486.0405)(987.5368, 3656.5225)(988.54474, 1989.7958)(989.5505, 652.08386) 28 987.5408 987.5408@5.4082985 - 880.6001@5.387627 5.387627 (879.59204, 2778.335) 2 880.6001 880.6001@5.387627 - 1055.528@5.409618 5.409618 (1054.5209, 3484.8486)(1055.5243, 2010.3124)(1056.5322, 1236.3859)(1057.5415, 142.94) 27 1055.528 1055.528@5.409618 - 877.5815@5.4133883 5.4133883 (876.5735, 4129.097)(877.577, 2366.4175) 4 877.5815 877.5815@5.4133883 - 927.5458@5.402015 5.402015 (926.5381, 1660.1924)(927.5409, 998.8343)(928.5522, 1607.0499)(929.55634, 780.855) 9 927.5458 927.5458@5.402015 - 859.5561@5.410525 5.410525 (858.54877, 7200.68)(859.5523, 3793.8135)(860.56384, 5926.7534)(861.5681, 3189.0813)(862.5823, 2611.8) 22 859.5561 859.5561@5.410525 - 867.547@5.450976 5.450976 (866.54535, 5857.5186)(867.5488, 3187.7766)(868.5499, 1918.8219)(869.5519, 515.158)(848.529, 1856.02) 23 867.547 867.547@5.450976 - 935.5366@5.4189105 5.4189105 (934.5279, 1217.5236)(935.5324, 897.264)(936.5347, 740.515) 11 935.5366 935.5366@5.4189105 - 825.5509@5.4359016 5.4359016 (824.543, 12901.916)(825.54645, 6490.477) 33 825.5509 825.5509@5.4359016 - 920.5574@5.445976 5.445976 (919.54785, 4296.9116)(920.55914, 2918.0518)(921.5649, 1588.07) 7 920.5574 920.5574@5.445976 - 963.5428@5.462362 5.462362 (962.5354, 4213.2964)(963.5383, 2331.6484)(964.5463, 1822.4482)(965.5516, 578.32) 30 963.5428 963.5428@5.462362 - 851.5668@5.4296126 5.4296126 (886.524, 1559.8301)(887.5288, 916.405)(888.5259, 1200.3999)(889.5229, 0.0)(850.55835, 99630.23)(851.5615, 51623.297)(852.57, 27226.412)(853.5756, 9930.77) 35 851.5668 851.5668@5.4296126 - 880.6008@5.4957085 5.4957085 (879.5932, 6245.35)(880.5996, 2989.992)(881.6021, 1278.66) 7 880.6008 880.6008@5.4957085 - 999.5613@5.4408145 5.4408145 (998.5538, 2147.1313)(999.5566, 1166.7845)(1000.55676, 716.6975) 13 999.5613 999.5613@5.4408145 - 947.5805@5.4315944 5.4315944 (946.57367, 2038.1079)(947.5772, 1155.1176)(948.5843, 872.69) 11 947.5805 947.5805@5.4315944 - 988.5434@5.462364 5.462364 (987.53656, 1597.4532)(988.5459, 1436.5) 3 988.5434 988.5434@5.462364 - 863.5875@5.4410424 5.4410424 (898.5492, 573.87)(862.58124, 22249.797)(863.5851, 11456.563)(864.58405, 5003.4414)(865.5861, 1510.7251)(866.57275, 733.145) 28 863.5875 863.5875@5.4410424 - 865.5835@5.462423 5.462423 (864.58215, 2736.7378)(865.5815, 1614.1599)(866.57605, 1241.87) 5 865.5835 865.5835@5.462423 - 765.5286@5.447857 5.447857 (764.52216, 1333.9567)(765.524, 812.38) 3 765.5286 765.5286@5.447857 - 931.5739@5.4435844 5.4435844 (930.56683, 3154.3242)(931.5699, 1719.6987)(932.5632, 1046.628)(933.5593, 308.16) 18 931.5739 931.5739@5.4435844 - 849.5713@5.4480195 5.4480195 (848.5607, 2334.4312)(849.56464, 1253.4785) 8 849.5713 849.5713@5.4480195 - 921.5654@5.4313073 5.4313073 (920.5597, 3072.4143)(921.56354, 1352.505)(922.5765, 3195.82) 7 921.5654 921.5654@5.4313073 - 971.5306@5.455683 5.455683 (970.5236, 3881.7314)(971.52734, 2044.5181)(972.533, 1102.4742) 21 971.5306 971.5306@5.455683 - 903.5445@5.45566 5.45566 (902.5371, 6668.3794)(903.5408, 3301.5654)(904.5475, 1720.3137)(905.55115, 515.8988) 25 903.5445 903.5445@5.45566 - 835.5567@5.4513774 5.4513774 (834.5502, 56307.594)(835.5537, 26521.24)(836.56055, 10801.997)(837.5651, 3482.6848)(838.5721, 1185.1991) 32 835.5567 835.5567@5.4513774 - PS(21:0/20:4(5Z,8Z,11Z,14Z)) 5.4540076 PS(21:0/20:4(5Z,8Z,11Z,14Z)) [ C47 H84 N O10 P, db=57.65, overall=57.65, Lipid ID=LMGP03010696, METLIN ID=78360 ] (852.57166, 27326.355)(853.5764, 11136.407)(854.58936, 25610.213)(855.5934, 14732.165)(856.598, 2395.78) 16 853.579 PS(21:0/20:4(5Z,8Z,11Z,14Z)) - LMGP03010696 895.5549@5.4703426 5.4703426 (894.54956, 8752.138)(895.553, 4360.7246)(896.5596, 3116.103)(897.5648, 1391.624)(898.5705, 769.02) 31 895.5549 895.5549@5.4703426 - 843.5614@5.4630446 5.4630446 (842.5544, 2906.264)(843.55725, 1483.615)(824.5436, 15174.58)(825.5474, 7508.35) 5 843.5614 843.5614@5.4630446 - PS(19:0/16:1(9Z)) 5.4554877 PS(19:0/16:1(9Z)) [ C41 H78 N O10 P, db=71.99, overall=71.99, Lipid ID=LMGP03010458, METLIN ID=78122 ] (774.528, 2730.3657)(775.5314, 1375.7454)(776.53564, 1035.04)(756.51776, 1125.1466)(757.5213, 932.645) 14 775.5356 PS(19:0/16:1(9Z)) - LMGP03010458 965.5545@5.46 5.46 (964.5472, 1899.92) 1 965.5545 965.5545@5.46 - 768.5492@5.473 5.473 (767.542, 2751.81)(768.5508, 1774.74) 1 768.5492 768.5492@5.473 - 827.5666@5.4746113 5.4746113 (826.55927, 90267.44)(827.5626, 44424.785)(828.57245, 32789.17)(829.57684, 9639.21) 35 827.5666 827.5666@5.4746113 - 795.5763@5.5133276 5.5133276 (794.56726, 1668.8899)(795.5728, 1014.02997) 5 795.5763 795.5763@5.5133276 - 947.5846@5.4791794 5.4791794 (946.57074, 1933.7334)(947.5793, 1209.9141)(948.5849, 794.34) 6 947.5846 947.5846@5.4791794 - 862.5741@5.483 5.483 (861.5668, 1288.65) 1 862.5741 862.5741@5.483 - 843.5616@5.484925 5.484925 (842.5545, 3412.1313)(843.55725, 1822.358)(844.5688, 3193.7) 10 843.5616 843.5616@5.484925 - 991.5717@5.496158 5.496158 (990.5639, 1507.9337)(991.56726, 959.31494) 8 991.5717 991.5717@5.496158 - 801.5509@5.4980607 5.4980607 (800.54346, 14669.683)(801.54694, 7270.8257) 37 801.5509 801.5509@5.4980607 - C11 H20 O7 5.500601 [ C11 H20 O7, mfg=88.41, overall=88.41 ] (263.1136, 10708.704)(264.11734, 1753.29)(265.11786, 875.63605) 34 264.1209 C11 H20 O7 - 877.5677@5.47186 5.47186 (876.5632, 2314.538)(877.56415, 1468.4324)(878.5789, 4215.8477)(879.5821, 2172.7876)(880.58057, 834.13745)(858.5488, 5357.45)(859.5521, 3022.25) 5 877.5677 877.5677@5.47186 - 965.5553@5.5031657 5.5031657 (964.5478, 2292.164)(965.5526, 1248.1445) 17 965.5553 965.5553@5.5031657 - 859.556@5.4666367 5.4666367 (858.54926, 3396.33)(859.5515, 1616.3)(860.56213, 2721.3699) 2 859.556 859.556@5.4666367 - 789.5514@5.5302424 5.5302424 (788.5443, 2318.4502)(789.548, 1060.9425)(790.54913, 983.81396) 11 789.5514 789.5514@5.5302424 - C24 H41 N6 O5 S 5.52289 [ C24 H41 N6 O5 S, mfg=87.55, overall=43.78 ] (524.2775, 32035.238)(525.281, 9502.678)(526.2893, 4157.574)(527.2945, 1053.4667) 34 525.2847 C24 H41 N6 O5 S - 1075.5157@5.523574 5.523574 (1074.5093, 1711.5686)(1075.5134, 1001.38654) 21 1075.5157 1075.5157@5.523574 - 834.5456@5.5137367 5.5137367 (833.53735, 1090.74)(834.5519, 1410.78)(835.5516, 823.58) 2 834.5456 834.5456@5.5137367 - 845.5768@5.523679 5.523679 (844.5694, 4359.4404)(845.57214, 2437.6968)(846.584, 4338.829)(847.5881, 1941.5872)(848.58875, 655.64) 23 845.5768 845.5768@5.523679 - 744.5484@5.5353785 5.5353785 (743.54126, 5227.875)(744.5466, 1835.2933) 4 744.5484 744.5484@5.5353785 - 833.5412@5.4908905 5.4908905 (832.53406, 7918.686)(833.537, 4382.043)(834.5495, 1690.47) 29 833.5412 833.5412@5.4908905 - 887.542@5.536876 5.536876 (886.52966, 1352.1326)(887.5329, 971.0634)(888.5313, 878.96497) 8 887.542 887.542@5.536876 - 1007.529@5.5256596 5.5256596 (1006.52216, 3032.7683)(1007.5258, 1680.6001)(1008.5316, 720.2826) 36 1007.529 1007.529@5.5256596 - 871.5541@5.5302186 5.5302186 (870.54694, 13723.819)(871.55066, 6972.215)(872.5542, 2211.4504)(873.5593, 328.785) 37 871.5541 871.5541@5.5302186 - 817.5476@5.5147967 5.5147967 (816.5486, 6899.5093)(817.5501, 3526.6165)(818.55505, 7570.9585)(819.5572, 3890.224)(820.5614, 1531.9615)(821.5621, 371.24) 12 817.5476 817.5476@5.5147967 - 900.5871@5.646952 5.646952 (899.5801, 2876.0122)(900.5796, 1115.7839) 5 900.5871 900.5871@5.646952 - 1561.1252@5.545236 5.545236 (1560.1176, 2330.588)(1561.1212, 2261.795)(1562.1256, 1378.0305)(1563.1299, 426.32568) 22 1561.1252 1561.1252@5.545236 - 775.5356@5.5264974 5.5264974 (774.52783, 1645.2861)(775.5311, 850.9115)(776.5431, 1517.1461) 16 775.5356 775.5356@5.5264974 - Fexofenadine 5.5387588 C06999 Fexofenadine [ C32 H39 N O4, mfg=68.81, db=68.84, overall=68.83, CAS ID=83799-24-0, KEGG ID=C06999, HMP ID=HMDB05030, METLIN ID=2766 ] 83799-24-0 (500.2774, 19814.047)(501.28088, 5805.512)(502.28894, 2283.0308)(503.29358, 717.525) 34 501.2848 Fexofenadine HMDB05030 - 832.6008@5.6042747 5.6042747 (831.5932, 13007.853)(832.5967, 4163.8076)(833.5992, 1244.4667) 4 832.6008 832.6008@5.6042747 - 864.591@5.4596233 5.4596233 (863.58405, 4323.1616)(864.58215, 2863.3938)(865.5819, 1439.6125)(845.5735, 1122.38) 6 864.591 864.591@5.4596233 - 193.0022@5.5512643 5.5512643 (191.99512, 2385.728)(193.00362, 735.31665) 11 193.0022 193.0022@5.5512643 - 805.5786@5.5934305 5.5934305 (804.5701, 34397.7)(805.5747, 10620.563) 7 805.5786 805.5786@5.5934305 - 976.5759@5.556524 5.556524 (975.56964, 1081.0)(976.5741, 919.85) 3 976.5759 976.5759@5.556524 - 1086.5366@5.556838 5.556838 (1085.5298, 1373.7761)(1086.5316, 1006.5194)(1087.535, 690.21) 21 1086.5366 1086.5366@5.556838 - 1018.5498@5.563003 5.563003 (1017.5428, 2775.8015)(1018.54584, 1513.4596)(1019.55035, 857.5212) 30 1018.5498 1018.5498@5.563003 - 789.5513@5.5488334 5.5488334 (788.5453, 2040.2561)(789.5482, 1125.012)(790.5552, 705.76) 5 789.5513 789.5513@5.5488334 - 190.0743@5.5690084 5.5690084 (189.06703, 9587.079)(190.0706, 1493.5317) 14 190.0743 190.0743@5.5690084 - 879.5972@5.473851 5.473851 (878.58887, 15047.728)(879.5924, 8011.297)(880.59735, 3813.1106)(881.60364, 1068.0264)(882.612, 269.56) 32 879.5972 879.5972@5.473851 - 803.5672@5.56427 5.56427 (802.55994, 216719.42)(803.5628, 101838.31)(804.5686, 36744.184)(805.5733, 7295.524) 35 803.5672 803.5672@5.56427 - 857.6054@5.520658 5.520658 (856.5998, 3917.4673)(857.60626, 1603.7067)(858.603, 664.8) 4 857.6054 857.6054@5.520658 - C38 H75 N6 O6 S 5.5612493 [ C38 H75 N6 O6 S, mfg=93.10, overall=46.55 ] (742.5384, 10968.425)(743.54144, 5030.537)(744.548, 1936.4116)(745.55444, 488.31335) 31 743.5455 C38 H75 N6 O6 S - 978.5933@5.598225 5.598225 (977.58575, 1585.673)(978.5886, 927.2484) 14 978.5933 978.5933@5.598225 - C28 H33 N7 O2 5.568658 [ C28 H33 N7 O2, mfg=77.13, overall=38.56 ] (498.26166, 2709.044)(499.26483, 987.29626) 15 499.2693 C28 H33 N7 O2 - 771.5754@5.5580773 5.5580773 (770.5677, 2121.36)(771.5717, 1094.3033) 3 771.5754 771.5754@5.5580773 - C26 H37 N7 O2 5.572121 [ C26 H37 N7 O2, mfg=79.54, overall=39.77 ] (478.29272, 3278.3757)(479.29636, 1047.404) 25 479.3 C26 H37 N7 O2 - C10 H12 N2 O S3 5.580539 [ C10 H12 N2 O S3, mfg=86.92, overall=86.92 ] (543.0145, 1710.638)(271.004, 24636.365)(272.00644, 1731.6276)(273.00104, 2354.1838) 35 272.0114 C10 H12 N2 O S3 - 882.5755@5.577902 5.577902 (881.56836, 13557.84)(882.57196, 6897.9614)(883.5768, 3433.6445)(884.5754, 1322.7051) 36 882.5755 882.5755@5.577902 - 1301.58@5.579804 5.579804 (1300.573, 1274.002)(1301.5754, 827.73285)(1302.5782, 719.22754) 10 1301.58 1301.58@5.579804 - 908.5913@5.571368 5.571368 (907.5839, 1863.1078)(908.58685, 1054.0754)(909.5983, 2613.043)(910.60126, 1441.1213)(911.6042, 371.042) 23 908.5913 908.5913@5.571368 - 1279.5977@5.581436 5.581436 (1278.5918, 1488.8329)(1279.5948, 941.85724)(1280.5957, 845.9734) 13 1279.5977 1279.5977@5.581436 - 1007.5896@5.5785522 5.5785522 (1006.5818, 3611.4238)(1007.58453, 2027.1616)(1008.58734, 1066.7368)(1009.58936, 353.51752) 36 1007.5896 1007.5896@5.5785522 - 1176.5673@5.579479 5.579479 (1175.56, 1886.9926)(1176.5627, 1167.2766)(1177.5653, 837.7506) 22 1176.5673 1176.5673@5.579479 - 1029.5709@5.5793056 5.5793056 (1028.5642, 3671.416)(1029.5673, 2068.0542)(1030.571, 1278.4781)(1031.5737, 307.58875) 37 1029.5709 1029.5709@5.5793056 - 250.0294@5.5795345 5.5795345 (499.05075, 1608.855)(249.02208, 3033.736) 11 250.0294 250.0294@5.5795345 - 1132.6038@5.5801125 5.5801125 (1131.5962, 1933.7692)(1132.5988, 1204.4708)(1133.6014, 916.79144) 25 1132.6038 1132.6038@5.5801125 - 419.007@5.581599 5.581599 (837.00653, 1091.5765)(418.00003, 2629.6924) 22 419.007 419.007@5.581599 - 1154.5842@5.579833 5.579833 (1153.577, 2217.7146)(1154.5808, 1332.9236)(1155.5828, 987.3888)(1156.5857, 378.37) 30 1154.5842 1154.5842@5.579833 - Taurine 5.5811996 C00245 Taurine [ C2 H7 N O3 S, db=99.43, overall=49.72, CAS ID=107-35-7, KEGG ID=C00245, HMP ID=HMDB00251, METLIN ID=31 ] 107-35-7 (249.02202, 3227.6433)(124.007576, 303707.3)(125.010254, 9910.893)(126.004, 14207.817)(127.00686, 325.28363) 37 125.015 Taurine HMDB00251 - 80.9646@5.581526 5.581526 (79.957344, 56485.543)(80.96392, 1113.1284) 37 80.9646 80.9646@5.581526 - C25 H18 N4 O2 S5 5.5819173 [ C25 H18 N4 O2 S5, mfg=83.44, overall=83.44 ] (564.9963, 2264.5972)(565.99805, 838.66003)(566.9904, 617.79) 14 566.0041 C25 H18 N4 O2 S5 - 82.9608@5.5833 5.5833 (81.953636, 3083.4746) 17 82.9608 82.9608@5.5833 - 274.0078@5.59 5.59 (273.0006, 2664.65) 1 274.0078 274.0078@5.59 - 827.5669@5.6085787 5.6085787 (826.55835, 1940.0299)(827.5613, 1191.77) 4 827.5669 827.5669@5.6085787 - C28 H45 O2 S2 5.6031666 [ C28 H45 O2 S2, mfg=86.74, overall=43.37 ] (476.27744, 13081.583)(477.28085, 3812.179)(478.29224, 1937.115) 37 477.285 C28 H45 O2 S2 - 190.0743@5.6120133 5.6120133 (189.06726, 7142.272)(190.07095, 1740.1951) 6 190.0743 190.0743@5.6120133 - 1018.5495@5.608176 5.608176 (1017.5424, 2396.812)(1018.5462, 1341.9594)(1019.5527, 953.04535) 16 1018.5495 1018.5495@5.608176 - 1086.5367@5.6098895 5.6098895 (1085.5299, 1486.4113)(1086.5326, 934.12756)(1087.5371, 716.01373) 24 1086.5367 1086.5367@5.6098895 - 193.0021@5.610086 5.610086 (191.99501, 2451.7607)(192.99985, 849.724) 15 193.0021 193.0021@5.610086 - 1046.5809@5.614897 5.614897 (1045.5725, 1121.5651)(1046.576, 973.46) 6 1046.5809 1046.5809@5.614897 - 910.6063@5.5909557 5.5909557 (909.5989, 2998.2693)(910.60187, 1484.3716)(911.6024, 745.286) 24 910.6063 910.6063@5.5909557 - PS(19:0/16:0) 5.592865 PS(19:0/16:0) [ C41 H80 N O10 P, db=80.72, overall=80.72, Lipid ID=LMGP03010953, METLIN ID=78617 ] (776.54346, 2425.7458)(777.54663, 1148.3116)(778.5569, 541.91) 19 777.5505 PS(19:0/16:0) - LMGP03010953 856.6011@5.571178 5.571178 (855.5935, 9295.542)(856.60205, 4701.384)(857.6038, 1851.03) 6 856.6011 856.6011@5.571178 - 820.5656@5.541543 5.541543 (819.5581, 3490.632)(820.5619, 1256.8379)(821.56476, 801.20996) 10 820.5656 820.5656@5.541543 - 237.0281@5.608468 5.608468 (236.02104, 2385.3862)(237.0259, 1067.66) 16 237.0281 237.0281@5.608468 - C24 H35 N7 O2 5.6228614 [ C24 H35 N7 O2, mfg=82.17, overall=41.09 ] (452.27753, 4148.193)(453.2812, 1156.2708) 34 453.2849 C24 H35 N7 O2 - 1007.5289@5.637442 5.637442 (1006.5213, 3012.5957)(1007.52454, 1700.6143)(1008.53394, 1050.0867)(1009.538, 204.56) 25 1007.5289 1007.5289@5.637442 - C24 H41 N6 O5 S - 5.629644 5.629644 [ C24 H41 N6 O5 S, mfg=89.24, overall=44.62 ] (524.2775, 38845.527)(525.2809, 11964.403)(526.2876, 4375.6514)(527.2922, 1289.5399)(528.3024, 686.64) 35 525.2849 C24 H41 N6 O5 S - 5.629644 - 771.5769@5.6396327 5.6396327 (770.5692, 2776.6843)(771.5728, 1567.3842)(772.5751, 669.64) 7 771.5769 771.5769@5.6396327 - 744.5484@5.6196227 5.6196227 (743.541, 3111.2031)(744.5506, 2140.795)(745.5552, 858.01) 3 744.5484 744.5484@5.6196227 - 939.5411@5.6117907 5.6117907 (938.5339, 5310.855)(939.537, 3069.0166)(940.5446, 1574.7855)(941.5505, 759.74664) 37 939.5411 939.5411@5.6117907 - 1075.5155@5.6447444 5.6447444 (1074.508, 1660.4436)(1075.5116, 1071.9586)(1076.5209, 957.41327)(1077.5259, 596.13) 16 1075.5155 1075.5155@5.6447444 - 871.5539@5.6360207 5.6360207 (870.5466, 9627.526)(871.54987, 4917.024)(872.559, 3321.2612)(873.56433, 948.4744) 28 871.5539 871.5539@5.6360207 - Fexofenadine - 5.6491313 5.6491313 C06999 Fexofenadine [ C32 H39 N O4, mfg=70.68, db=70.70, overall=70.69, CAS ID=83799-24-0, KEGG ID=C06999, HMP ID=HMDB05030, METLIN ID=2766 ] 83799-24-0 (500.2775, 30658.295)(501.28104, 8850.24)(502.2894, 3217.5188)(503.29437, 762.235) 36 501.2848 Fexofenadine - 5.6491313 HMDB05030 - 957.5514@5.6698337 5.6698337 (956.5327, 1011.99664)(957.5357, 574.95)(938.5339, 4586.18)(939.5372, 2714.68)(940.5476, 3426.02) 3 957.5514 957.5514@5.6698337 - 746.5646@5.656 5.656 (745.5574, 805.01) 1 746.5646 746.5646@5.656 - LysoPE(0:0/18:0) 5.663514 LysoPE(0:0/18:0) [ C23 H48 N O7 P, db=98.43, overall=49.21, HMP ID=HMDB11129, METLIN ID=61992 ] (480.30875, 22865.615)(481.3122, 5983.1074)(482.3148, 1223.5878) 37 481.3163 LysoPE(0:0/18:0) HMDB11129 - C28 H33 N7 O2 - 5.677782 5.677782 [ C28 H33 N7 O2, mfg=76.69, overall=38.34 ] (498.26178, 3841.8042)(499.26544, 1418.6685) 18 499.2692 C28 H33 N7 O2 - 5.677782 - LysoPE(0:0/18:1(11Z)) 5.6772294 LysoPE(0:0/18:1(11Z)) [ C23 H46 N O7 P, db=80.27, overall=40.14, HMP ID=HMDB11475, METLIN ID=62263 ] (478.29306, 13068.31)(479.29645, 3440.0913) 37 479.3004 LysoPE(0:0/18:1(11Z)) HMDB11475 - 771.5763@5.6914406 5.6914406 (770.56934, 2820.337)(771.5726, 1394.2451)(772.5771, 539.23) 12 771.5763 771.5763@5.6914406 - 968.5762@5.724147 5.724147 (967.5687, 2383.9)(968.57214, 1001.2659) 5 968.5762 968.5762@5.724147 - 467.3008@5.693903 5.693903 (466.2934, 1071.735) 2 467.3008 467.3008@5.693903 - 743.5458@5.669568 5.669568 (742.5384, 3395.201)(743.5414, 1654.9167)(744.552, 1887.605) 9 743.5458 743.5458@5.669568 - Salannin 5.7137284 C08780 Salannin [ C34 H44 O9, mfg=59.57, db=59.15, overall=59.36, CAS ID=992-20-1, KEGG ID=C08780, METLIN ID=67197 ] 992-20-1 (595.288, 1789.1151)(596.2923, 704.90796) 16 596.2956 Salannin - LysoPE(0:0/18:2(9Z,12Z)) 5.705796 LysoPE(0:0/18:2(9Z,12Z)) [ C23 H44 N O7 P, db=80.44, overall=40.22, HMP ID=HMDB11477, METLIN ID=62265 ] (476.27744, 31653.807)(477.28094, 8323.422) 37 477.2847 LysoPE(0:0/18:2(9Z,12Z)) HMDB11477 - C25 H31 N13 O2 5.7077456 [ C25 H31 N13 O2, mfg=78.40, overall=78.40 ] (544.2647, 3234.2659)(545.2683, 1113.2772) 25 545.2722 C25 H31 N13 O2 - 829.5814@5.692879 5.692879 (828.5733, 1534.57)(829.5775, 1095.375) 3 829.5814 829.5814@5.692879 - C39 H31 N7 O 5.7080836 [ C39 H31 N7 O, mfg=72.30, overall=72.30 ] (612.2521, 2343.602)(613.2556, 973.6325) 10 613.2596 C39 H31 N7 O - 817.582@5.639801 5.639801 (816.57465, 3155.9202)(817.57806, 1614.6019)(818.56934, 863.825) 12 817.582 817.582@5.639801 - PE(16:0/0:0) 5.7233253 PE(16:0/0:0) [ C21 H44 N O7 P, db=98.49, overall=49.25, Lipid ID=LMGP02050002, METLIN ID=40776 ] (452.2775, 30043.68)(453.28098, 7289.043)(454.28354, 1471.8954) 37 453.2851 PE(16:0/0:0) - LMGP02050002 657.2465@5.7255945 5.7255945 (656.23987, 1214.6799) 4 657.2465 657.2465@5.7255945 - C23 H31 N13 O2 5.7242284 [ C23 H31 N13 O2, mfg=80.07, overall=80.07 ] (520.2649, 2819.937)(521.2682, 907.3481) 30 521.2723 C23 H31 N13 O2 - 1075.5148@5.7013087 5.7013087 (1074.5078, 1232.15)(1075.5137, 798.585)(1076.5217, 1112.12) 3 1075.5148 1075.5148@5.7013087 - 805.5813@5.7062497 5.7062497 (804.5736, 22878.986)(805.5777, 10010.628) 10 805.5813 805.5813@5.7062497 - C26 H44 N12 S3 5.7580495 [ C26 H44 N12 S3, mfg=83.82, overall=41.91 ] (619.288, 6142.839)(620.2915, 2197.262)(621.29895, 1279.202) 31 620.2951 C26 H44 N12 S3 - 5-Oxoavermectin ''''2a'''' aglycone 5.767298 C11970 5-Oxoavermectin ''''2a'''' aglycone [ C34 H48 O9, mfg=60.06, db=60.08, overall=60.07, CAS ID=, KEGG ID=C11970, METLIN ID=63705 ] (599.31915, 2757.3032)(600.3227, 1087.2081)(601.3247, 705.45) 30 600.326 5-Oxoavermectin ''''2a'''' aglycone - 1239.5222@5.786 5.786 (1238.515, 898.28) 1 1239.5222 1239.5222@5.786 - Succinic anhydride 5.814591 C19524 Succinic anhydride [ C4 H4 O3, mfg=82.86, db=82.86, overall=82.86, CAS ID=108-30-5, KEGG ID=C19524, METLIN ID=24050 ] 108-30-5 (99.008865, 12059.839)(100.01243, 979.63806) 18 100.0162 Succinic anhydride - 1387.7596@5.835314 5.835314 (1386.7513, 1087.9917)(1387.7487, 805.7) 6 1387.7596 1387.7596@5.835314 - 509.2747@5.814849 5.814849 (508.2672, 11611.19)(509.27075, 3347.0708)(510.27716, 1545.565)(490.257, 3434.8945)(491.2616, 1607.29) 21 509.2747 509.2747@5.814849 - Homoserine lactone 5.819209 C02926 Homoserine lactone [ C4 H7 N O2, mfg=86.36, db=86.35, overall=86.36, CAS ID=1192-20-7, KEGG ID=C02926, METLIN ID=65863 ] 1192-20-7 (100.040474, 20228.332)(101.04373, 1357.7997) 32 101.0479 Homoserine lactone - C19 H32 O3 S - 5.8162627 5.8162627 [ C19 H32 O3 S, mfg=98.52, overall=98.52 ] (339.19962, 19183.523)(340.2029, 4483.5435)(341.20013, 1417.767) 29 340.2069 C19 H32 O3 S - 5.8162627 - 125.0148@5.8104076 5.8104076 (249.0199, 1141.47)(124.00744, 3941.619) 11 125.0148 125.0148@5.8104076 - C17 H28 O3 S - 5.815676 5.815676 [ C17 H28 O3 S, mfg=99.14, overall=99.14 ] (311.16846, 33328.75)(312.1718, 6634.9473)(313.16888, 2093.1274) 30 312.1757 C17 H28 O3 S - 5.815676 - 491.2641@5.816309 5.816309 (490.25674, 4759.454)(491.26187, 2041.6188) 10 491.2641 491.2641@5.816309 - C16 H26 O3 S - 5.816454 5.816454 [ C16 H26 O3 S, mfg=96.30, overall=96.30 ] (297.15292, 11325.615)(298.15607, 2434.1028)(299.153, 1038.9745) 26 298.1603 C16 H26 O3 S - 5.816454 - Dulcitol 5.8264937 C01697 Dulcitol [ C6 H14 O6, mfg=65.86, db=65.84, overall=65.85, CAS ID=608-66-2, KEGG ID=C01697, METLIN ID=4179 ] 608-66-2 (181.07185, 6515.095)(182.07735, 967.17993) 21 182.079 Dulcitol - 1224.4526@5.838196 5.838196 (1223.4443, 1490.3066) 3 1224.4526 1224.4526@5.838196 - 1303.77@5.8220797 5.8220797 (1302.763, 2320.9524)(1303.7625, 1121.74) 4 1303.77 1303.77@5.8220797 - 1134.1376@5.829755 5.829755 (1133.1294, 1261.8975) 4 1134.1376 1134.1376@5.829755 - 1202.1243@5.82 5.82 (1201.117, 1184.14) 1 1202.1243 1202.1243@5.82 - 1201.7887@5.840018 5.840018 (1200.7819, 5333.608)(1201.7837, 1347.48) 8 1201.7887 1201.7887@5.840018 - 856.4886@5.8511257 5.8511257 (855.48047, 940.79004)(856.494, 798.14) 3 856.4886 856.4886@5.8511257 - 873.5681@5.77253 5.77253 (872.555, 2842.0156)(873.5538, 1431.29)(874.542, 1804.17) 7 873.5681 873.5681@5.77253 - 897.536@5.8240356 5.8240356 (896.5286, 8772.143)(897.53186, 4644.9873)(898.55237, 8085.585)(899.553, 4319.77)(900.5597, 19590.39) 10 897.536 897.536@5.8240356 - 896.576@5.823 5.823 (895.5688, 880.04) 1 896.576 896.576@5.823 - 968.5717@5.831144 5.831144 (967.5654, 1128.836)(968.55304, 929.64)(969.5527, 841.28) 5 968.5717 968.5717@5.831144 - 919.5752@5.828616 5.828616 (918.56866, 2723.3098)(919.5718, 1541.3191)(920.5814, 1680.094)(921.5853, 1098.7)(900.5613, 6888.33)(901.5637, 3565.51)(902.56995, 2442.13)(903.5759, 1314.53) 10 919.5752 919.5752@5.828616 - C21 H45 N6 O S3 5.8209043 [ C21 H45 N6 O S3, mfg=86.25, overall=86.25 ] (492.2723, 5530.562)(493.27554, 1551.953)(494.2854, 912.97754) 10 493.2796 C21 H45 N6 O S3 - Thr-Asp-OH 5.822926 Thr-Asp-OH [ C14 H16 N2 O9, mfg=44.89, db=53.24, overall=49.06, METLIN ID=65052 ] (391.056, 3394.3328)(392.06055, 579.205) 19 392.0635 Thr-Asp-OH - 392.1482@5.8244967 5.8244967 (391.14062, 2648.082)(392.14447, 1060.206) 9 392.1482 392.1482@5.8244967 - 517.2796@5.8260655 5.8260655 (516.2724, 4249.049)(517.27594, 1682.3384)(518.2847, 1581.9) 22 517.2796 517.2796@5.8260655 - 915.5464@5.821719 5.821719 (914.53815, 2812.158)(915.5417, 1686.8353)(916.5515, 2137.3108)(917.5554, 1126.06)(918.5678, 2685.435)(896.5281, 5347.4497)(897.5325, 3199.8618)(898.5523, 6809.14)(899.5607, 2436.36)(900.5595, 6119.81) 19 915.5464 915.5464@5.821719 - 897.5917@5.837982 5.837982 (932.5499, 1265.2749)(933.5501, 673.79)(934.5553, 779.59)(896.5835, 8065.304)(897.5863, 3671.4617)(898.56433, 4713.9443)(899.5679, 1216.3232)(900.562, 3804.265)(878.57434, 1945.25)(879.5768, 1038.98)(880.5834, 943.63) 12 897.5917 897.5917@5.837982 - 1496.7332@5.8298826 5.8298826 (1495.7268, 1252.3049) 2 1496.7332 1496.7332@5.8298826 - 891.5454@5.8425183 5.8425183 (890.5384, 2610.637)(891.5411, 1494.9891)(892.5519, 1545.4974)(893.5582, 327.01)(894.5672, 2263.97)(895.5728, 1135.94)(872.5315, 7567.295)(873.53613, 4215.22)(874.54114, 3598.69)(875.5447, 2613.44) 16 891.5454 891.5454@5.8425183 - 801.4769@5.827171 5.827171 (800.4721, 1733.5614)(801.4725, 1070.6849)(802.47235, 911.52)(782.457, 659.9) 7 801.4769 801.4769@5.827171 - 1501.4097@5.8245625 5.8245625 (1500.3989, 956.875) 2 1501.4097 1501.4097@5.8245625 - 1609.7108@5.837164 5.837164 (1608.7052, 2171.3115)(1609.7083, 846.39) 12 1609.7108 1609.7108@5.837164 - 1141.3116@5.834 5.834 (1140.3043, 899.02) 1 1141.3116 1141.3116@5.834 - 1031.8217@5.8357067 5.8357067 (1030.8141, 4058.0332)(1031.8169, 910.9106) 17 1031.8217 1031.8217@5.8357067 - 997.828@5.837288 5.837288 (996.8203, 7853.892)(997.8237, 1386.1185)(998.8191, 773.66) 28 997.828 997.828@5.837288 - 1065.8148@5.838281 5.838281 (1064.8076, 7123.373)(1065.8102, 1426.5203) 31 1065.8148 1065.8148@5.838281 - 1133.8022@5.83758 5.83758 (1132.7949, 6223.708)(1133.798, 1299.3948)(1134.7927, 518.62) 23 1133.8022 1133.8022@5.83758 - 1140.811@5.850355 5.850355 (1139.8025, 1561.09)(1140.7959, 1125.34) 4 1140.811 1140.811@5.850355 - 930.3416@5.8391747 5.8391747 (929.3354, 1793.2573) 8 930.3416 930.3416@5.8391747 - 963.8343@5.8384733 5.8384733 (962.82715, 4153.5845)(963.8294, 922.3362) 18 963.8343 963.8343@5.8384733 - 895.8474@5.8360343 5.8360343 (894.8401, 4386.083)(895.84186, 932.4674) 16 895.8474 895.8474@5.8360343 - 431.1643@5.839 5.839 (430.157, 1522.48) 1 431.1643 431.1643@5.839 - C16 H2 N O12 5.840677 [ C16 H2 N O12, mfg=78.49, overall=78.49 ] (398.95062, 6693.1074)(399.95377, 860.57886) 37 399.958 C16 H2 N O12 - 807.882@5.840064 5.840064 (806.8756, 2319.1707)(807.87714, 743.4634) 20 807.882 807.882@5.840064 - 861.8533@5.8397565 5.8397565 (860.84607, 11691.228)(861.8491, 1953.7521)(862.8504, 678.2278) 35 861.8533 861.8533@5.8397565 - C4 H2 O4 5.8407574 [ C4 H2 O4, mfg=73.24, overall=73.24 ] (112.98575, 157614.1)(113.98918, 4015.1372)(114.990135, 1616.8772) 37 113.9931 C4 H2 O4 - C3 H6 N2 O3 S2 5.840486 [ C3 H6 N2 O3 S2, mfg=72.38, overall=72.38 ] (180.97322, 26808.607)(181.97958, 1187.2115)(182.97687, 849.58496) 37 181.9807 C3 H6 N2 O3 S2 - 1677.6989@5.844106 5.844106 (1676.6918, 1935.2815)(1677.6964, 975.6533) 7 1677.6989 1677.6989@5.844106 - C17 H6 N2 O18 S2 5.8404865 [ C17 H6 N2 O18 S2, mfg=73.21, overall=73.21 ] (1178.7911, 945.8876)(588.89685, 60788.332)(589.90027, 6590.3667)(590.90155, 2673.4507)(591.9035, 224.7) 37 589.9044 C17 H6 N2 O18 S2 - C24 H2 N3 O15 S 5.840897 [ C24 H2 N3 O15 S, mfg=60.85, overall=60.85 ] (602.91235, 6977.744)(603.916, 1013.1551) 36 603.9196 C24 H2 N3 O15 S - C16 H4 O17 5.8403773 [ C16 H4 O17, mfg=74.67, overall=74.67 ] (466.9378, 7065.5786)(467.94153, 817.1713) 37 467.9449 C16 H4 O17 - C10 H2 N4 O11 S 5.8404593 [ C10 H2 N4 O11 S, mfg=79.82, overall=79.82 ] (384.9351, 103917.57)(385.9384, 7591.076)(386.9394, 2892.8638) 37 385.9424 C10 H2 N4 O11 S - C9 H4 N O10 S 5.8405128 [ C9 H4 N O10 S, mfg=86.66, overall=43.33 ] (316.9479, 157525.44)(317.95117, 9444.317)(318.9522, 3469.3591) 37 317.9552 C9 H4 N O10 S - C17 H2 N3 O18 5.840435 [ C17 H2 N3 O18, mfg=72.19, overall=72.19 ] (534.925, 6769.7163)(535.9282, 912.5639) 37 535.9322 C17 H2 N3 O18 - C24 H6 N O25 S 5.841444 [ C24 H6 N O25 S, mfg=63.77, overall=63.77 ] (738.8871, 2941.0132)(739.88934, 808.85803) 26 739.8947 C24 H6 N O25 S - C23 H2 N2 O20 S 5.840461 [ C23 H2 N2 O20 S, mfg=75.72, overall=75.72 ] (1314.7646, 753.696)(656.8844, 32843.12)(657.8876, 4021.9324)(658.8889, 1585.7645) 37 657.8916 C23 H2 N2 O20 S - 691.8852@5.8393097 5.8393097 (1382.7527, 787.42596)(690.8779, 3658.9653)(691.8798, 746.1067) 16 691.8852 691.8852@5.8393097 - C9 H2 N2 O5 S 5.8407836 [ C9 H2 N2 O5 S, mfg=84.35, overall=84.35 ] (248.9607, 121071.89)(249.96402, 5940.111)(250.9654, 2266.3838) 37 249.9681 C9 H2 N2 O5 S - C14 H6 N2 O16 S2 5.840378 [ C14 H6 N2 O16 S2, mfg=74.26, overall=74.26 ] (1042.8146, 736.55)(520.90955, 72404.54)(521.9129, 6895.7275)(522.9141, 2701.904) 37 521.9169 C14 H6 N2 O16 S2 - 827.8602@5.8379807 5.8379807 (1654.7017, 846.565)(826.8529, 4961.8164)(827.8561, 899.21625) 19 827.8602 827.8602@5.8379807 - C10 H6 N O10 S 5.8407707 [ C10 H6 N O10 S, mfg=72.05, overall=72.05 ] (330.96335, 7719.7207)(331.9674, 829.7339) 36 331.9706 C10 H6 N O10 S - 793.8662@5.8402147 5.8402147 (1586.7115, 791.2867)(792.8592, 16650.635)(793.8622, 2492.4568)(794.8638, 886.8154) 37 793.8662 793.8662@5.8402147 - C15 H2 O17 5.8405414 [ C15 H2 O17, mfg=85.01, overall=85.01 ] (452.92224, 88802.77)(453.92572, 7445.814)(454.9268, 2904.968) 37 453.9295 C15 H2 O17 - 342.1162@5.840313 5.840313 (341.1095, 1079.49) 3 342.1162 342.1162@5.840313 - 2-Naphthylamine 5.844705 C02227 2-Naphthylamine [ C10 H9 N, mfg=70.37, db=70.36, overall=70.37, CAS ID=91-59-8, KEGG ID=C02227, METLIN ID=65732 ] 91-59-8 (142.06606, 4421.976)(143.06952, 927.9293) 28 143.0733 2-Naphthylamine - C24 H10 N7 O22 5.845603 [ C24 H10 N7 O22, mfg=68.62, overall=68.62 ] (746.98083, 1767.2432)(747.9842, 623.97) 16 747.9881 C24 H10 N7 O22 - C23 H4 N O25 S 5.840351 [ C23 H4 N O25 S, mfg=76.82, overall=76.82 ] (1450.7379, 766.7175)(724.8715, 23644.752)(725.8749, 3117.8022)(726.8762, 1230.4259) 37 725.8789 C23 H4 N O25 S - C3 H2 N3 O3 5.8400154 [ C3 H2 N3 O3, mfg=42.19, overall=42.19 ] (127.001396, 3394.3408) 21 128.0087 C3 H2 N3 O3 - C24 H4 N2 O20 S 5.8406534 [ C24 H4 N2 O20 S, mfg=64.82, overall=64.82 ] (670.89984, 3993.8262)(671.9032, 811.99) 31 671.9073 C24 H4 N2 O20 S - C11 H14 N O7 5.844033 [ C11 H14 N O7, mfg=98.97, overall=98.97 ] (271.07013, 92618.42)(272.07333, 12790.788)(273.07617, 1859.8563)(274.0773, 219.94) 37 272.0773 C11 H14 N O7 - C10 H4 N2 O5 S 5.8408556 [ C10 H4 N2 O5 S, mfg=72.57, overall=72.57 ] (262.9762, 4539.477)(263.98016, 671.62) 26 263.9835 C10 H4 N2 O5 S - C38 H4 N4 O6 5.8454237 [ C38 H4 N4 O6, mfg=71.65, overall=71.65 ] (611.0064, 2210.1113)(612.0093, 803.835) 18 612.0142 C38 H4 N4 O6 - Indole - 5.8447213 5.8447213 C00463 Indole [ C8 H7 N, mfg=84.47, db=84.47, overall=84.47, CAS ID=120-72-9, KEGG ID=C00463, HMP ID=HMDB00738, METLIN ID=286 ] 120-72-9 (116.05056, 12702.786)(117.05444, 1469.0287) 35 117.0579 Indole - 5.8447213 HMDB00738 - C19 H14 N3 O10 S 5.8443484 [ C19 H14 N3 O10 S, mfg=87.50, overall=87.50 ] (475.03162, 5905.2646)(476.03488, 1242.9097)(477.0397, 687.27) 36 476.0389 C19 H14 N3 O10 S - C12 H14 N3 O13 5.8446274 [ C12 H14 N3 O13, mfg=76.88, overall=76.88 ] (407.04443, 8178.2305)(408.04797, 1536.5846) 37 408.0516 C12 H14 N3 O13 - Tryptophan 5.844762 C00806 Tryptophan [ C11 H12 N2 O2, mfg=99.68, db=99.68, overall=99.68, CAS ID=54-12-6, KEGG ID=C00806, METLIN ID=65534 ] 54-12-6 (203.08275, 79130.12)(204.08594, 9924.108)(205.08833, 1309.28) 37 204.09 Tryptophan - C17 H12 N O2 S 5.8446355 [ C17 H12 N O2 S, mfg=69.81, overall=69.81 ] (293.0522, 3948.357)(294.05573, 988.4237) 31 294.0593 C17 H12 N O2 S - Pyridafenthion 5.844303 C18762 Pyridafenthion [ C14 H17 N2 O4 P S, db=94.56, overall=47.28, CAS ID=119-12-0, KEGG ID=C18762, METLIN ID=72534 ] 119-12-0 (339.05716, 10980.236)(340.06067, 1905.0442)(341.06155, 649.62) 37 340.0643 Pyridafenthion - C10 H12 N O5 5.8435187 [ C10 H12 N O5, mfg=92.21, overall=92.21 ] (225.06474, 15322.414)(226.06894, 2229.612)(227.07077, 654.6525) 37 226.0719 C10 H12 N O5 - C25 H10 N3 O12 5.844628 [ C25 H10 N3 O12, mfg=78.46, overall=78.46 ] (543.0189, 3276.8237)(544.022, 892.1975) 32 544.0262 C25 H10 N3 O12 - 680.0013@5.8459635 5.8459635 (678.9939, 1800.5833)(679.9986, 727.11) 17 680.0013 680.0013@5.8459635 - 1247.1154@5.8483214 5.8483214 (1246.1068, 1682.5684) 6 1247.1154 1247.1154@5.8483214 - 1501.0734@5.8396635 5.8396635 (1500.0642, 823.3) 2 1501.0734 1501.0734@5.8396635 - 919.5755@5.8564835 5.8564835 (954.5379, 955.44)(918.56836, 2076.928)(919.5675, 736.19)(900.5607, 3868.6) 5 919.5755 919.5755@5.8564835 - 1303.7708@5.859 5.859 (1302.7634, 2554.49) 1 1303.7708 1303.7708@5.859 - 873.5401@5.858118 5.858118 (872.53284, 6737.852)(873.53613, 3279.6958)(874.5415, 3256.8086)(875.5459, 1099.14)(876.5573, 1140.38) 13 873.5401 873.5401@5.858118 - 1106.816@5.8449717 5.8449717 (1105.8096, 1430.135)(1106.7979, 781.38) 4 1106.816 1106.816@5.8449717 - 312.1758@5.8670955 5.8670955 (311.1685, 20951.234)(312.1717, 4247.22)(313.16922, 1298.842) 12 312.1758 312.1758@5.8670955 - 340.2068@5.8650265 5.8650265 (339.19968, 12564.516)(340.20285, 2930.0374)(341.19977, 1092.5627) 13 340.2068 340.2068@5.8650265 - C18 H30 O3 S - 5.8350883 5.8350883 [ C18 H30 O3 S, mfg=99.10, overall=99.10 ] (361.16333, 962.34247)(325.18414, 28551.705)(326.1874, 6083.197)(327.18478, 1811.142)(328.1855, 629.52) 28 326.1914 C18 H30 O3 S - 5.8350883 - 917.559@5.841855 5.841855 (916.5517, 2250.5513)(917.5584, 1412.9275)(918.56934, 8398.305)(919.5729, 4431.86)(920.5799, 2113.35) 8 917.559 917.559@5.841855 - 203.9364@5.860064 5.860064 (202.92918, 3682.102)(203.93121, 942.92255) 32 203.9364 203.9364@5.860064 - 491.2636@5.8646026 5.8646026 (490.25684, 3251.6768)(491.2599, 1115.6517) 9 491.2636 491.2636@5.8646026 - 869.5589@5.8690066 5.8690066 (904.52344, 1050.016)(868.5516, 2723.75)(869.5508, 1634.9113)(870.55347, 1226.79)(850.5412, 2615.5073)(851.5456, 1521.0358)(852.5502, 1414.015) 16 869.5589 869.5589@5.8690066 - C11 H4 Cl2 N6 O3 S2 5.8873086 [ C11 H4 Cl2 N6 O3 S2, mfg=47.62, overall=47.62 ] (400.90903, 2291.197) 7 401.9156 C11 H4 Cl2 N6 O3 S2 - C12 H8 Cl2 O3 S2 5.8946614 [ C12 H8 Cl2 O3 S2, mfg=47.56, overall=23.78 ] (332.92178, 2473.4207) 21 333.9295 C12 H8 Cl2 O3 S2 - 417.89@5.912503 5.912503 (416.88257, 1300.7512) 8 417.89 417.89@5.912503 - 265.9416@5.912211 5.912211 (264.93445, 2264.6274) 19 265.9416 265.9416@5.912211 - 669.774@5.905406 5.905406 (668.76636, 1931.44) 4 669.774 669.774@5.905406 - 433.8633@5.9111614 5.9111614 (432.85648, 1786.4175) 4 433.8633 433.8633@5.9111614 - 197.955@5.9230614 5.9230614 (196.94727, 1334.52) 3 197.955 197.955@5.9230614 - C8 H4 Cl2 O5 S 5.9205594 [ C8 H4 Cl2 O5 S, mfg=47.56, overall=47.56 ] (280.9085, 2636.7876) 13 281.9153 C8 H4 Cl2 O5 S - 619.7589@5.9214673 5.9214673 (1274.4846, 712.42)(618.75195, 1408.6445) 9 619.7589 619.7589@5.9214673 - 771.7089@5.922668 5.922668 (770.7006, 1315.07) 6 771.7089 771.7089@5.922668 - 937.6307@5.9209385 5.9209385 (972.6114, 604.87)(936.6248, 1585.4583)(937.6257, 853.6669)(938.62286, 1239.3787)(939.6437, 585.0) 22 937.6307 937.6307@5.9209385 - 701.7224@5.922213 5.922213 (1402.4438, 658.895)(700.71466, 2319.1443)(701.718, 743.84)(702.7116, 1267.06) 24 701.7224 701.7224@5.922213 - 381.8502@5.9212914 5.9212914 (380.8434, 2124.9368) 16 381.8502 381.8502@5.9212914 - C17 H5 Cl3 O9 S5 5.923025 [ C17 H5 Cl3 O9 S5, mfg=47.62, overall=47.62 ] (1270.4956, 518.32)(1234.5109, 530.76)(616.753, 2497.3604) 27 617.76 C17 H5 Cl3 O9 S5 - 297.8896@5.920591 5.920591 (296.88245, 2422.5603) 19 297.8896 297.8896@5.920591 - 869.6454@5.922386 5.922386 (868.63763, 1871.0538)(869.6392, 926.20996)(870.6365, 1412.4299) 19 869.6454 869.6454@5.922386 - 685.7477@5.9238005 5.9238005 (684.74036, 2359.8718)(685.7384, 590.11)(686.738, 983.46) 5 685.7477 685.7477@5.9238005 - 785.6842@5.9230633 5.9230633 (784.6762, 2160.5059)(785.6792, 793.3467)(786.6756, 1546.3232) 19 785.6842 785.6842@5.9230633 - PE(O-20:0/22:0) 5.9208236 PE(O-20:0/22:0) [ C47 H96 N O7 P, db=69.59, overall=69.59, Lipid ID=LMGP02020090, METLIN ID=77569 ] (852.6635, 2155.4194)(853.6656, 815.53186)(854.6627, 1436.126) 22 853.6711 PE(O-20:0/22:0) - LMGP02020090 533.7991@5.9210396 5.9210396 (532.792, 2504.984) 17 533.7991 533.7991@5.9210396 - C17 H3 Cl3 N O4 S5 5.925404 [ C17 H3 Cl3 N O4 S5, mfg=47.57, overall=47.57 ] (548.766, 1461.6674) 11 549.773 C17 H3 Cl3 N O4 S5 - 633.7347@5.9219494 5.9219494 (632.72766, 1432.696) 5 633.7347 633.7347@5.9219494 - C3 H2 N2 S2 5.9226484 [ C3 H2 N2 S2, mfg=43.32, overall=43.32 ] (128.9595, 5596.906) 32 129.9668 C3 H2 N2 S2 - 821.7241@5.9191093 5.9191093 (820.71423, 1459.1019) 5 821.7241 821.7241@5.9191093 - 669.7738@5.9406962 5.9406962 (668.76624, 1505.212) 5 669.7738 669.7738@5.9406962 - 433.8641@5.940774 5.940774 (432.85648, 1478.599) 9 433.8641 433.8641@5.940774 - 517.8251@5.936986 5.936986 (516.8179, 1989.9199) 7 517.8251 517.8251@5.936986 - 653.7989@5.945278 5.945278 (652.79224, 1295.4425) 8 653.7989 653.7989@5.945278 - 501.8514@5.941457 5.941457 (500.84406, 1586.7584) 19 501.8514 501.8514@5.941457 - C8 H9 N5 O5 5.9531054 [ C8 H9 N5 O5, mfg=47.44, overall=47.44 ] (254.0533, 3949.9475) 33 255.0606 C8 H9 N5 O5 - N,N-Dihydroxy-L-tyrosine 5.953198 C15503 N,N-Dihydroxy-L-tyrosine [ C9 H11 N O5, mfg=47.61, db=47.61, overall=47.61, CAS ID=, KEGG ID=C15503, METLIN ID=63627 ] (248.03317, 2451.9504) 19 249.0405 N,N-Dihydroxy-L-tyrosine - 380.1551@5.9617715 5.9617715 (379.14685, 1383.3467) 3 380.1551 380.1551@5.9617715 - 148.0526@5.9681644 5.9681644 (147.04535, 2159.5935)(148.0518, 648.52) 11 148.0526 148.0526@5.9681644 - C26 H12 Cl S 5.9675546 [ C26 H12 Cl S, mfg=47.60, overall=47.60 ] (390.02747, 1192.305) 6 391.0344 C26 H12 Cl S - C9 H13 O7 5.966271 [ C9 H13 O7, mfg=94.87, overall=94.87 ] (232.05922, 17400.555)(233.06264, 2259.0737)(234.06715, 652.77997) 36 233.0667 C9 H13 O7 - C5 H13 N5 O6 5.965966 [ C5 H13 N5 O6, mfg=96.25, overall=96.25 ] (238.07918, 33068.74)(239.08308, 1806.1652)(240.0835, 681.8567) 37 239.0865 C5 H13 N5 O6 - D-Phenylalanine 5.967726 C02265 D-Phenylalanine [ C9 H11 N O2, mfg=99.42, db=99.42, overall=99.42, CAS ID=673-06-3, KEGG ID=C02265, METLIN ID=63528 ] 673-06-3 (164.07172, 37081.637)(165.0749, 3935.9429)(166.07811, 755.03625) 37 165.079 D-Phenylalanine - C18 H26 N O2 S2 5.969072 [ C18 H26 N O2 S2, mfg=72.55, overall=72.55 ] (351.13235, 5056.705)(352.1356, 1322.1273)(353.138, 1186.16) 25 352.1393 C18 H26 N O2 S2 - C5 H11 N6 O 5.967861 [ C5 H11 N6 O, mfg=91.87, overall=91.87 ] (170.0918, 72257.02)(171.09511, 2449.0625)(172.09673, 762.59796) 37 171.0991 C5 H11 N6 O - 527.0101@5.9755926 5.9755926 (526.0024, 1270.72) 5 527.0101 527.0101@5.9755926 - C12 H26 N2 O10 5.9687543 [ C12 H26 N2 O10, mfg=92.86, overall=92.86 ] (357.15244, 13650.396)(358.156, 1904.1965)(359.16034, 715.345) 37 358.1599 C12 H26 N2 O10 - C10 H28 N4 O10 5.9688344 [ C10 H28 N4 O10, mfg=86.48, overall=43.24 ] (363.17252, 13417.956)(364.17563, 1166.1196)(365.1775, 1019.93) 37 364.1798 C10 H28 N4 O10 - 459.0218@5.971157 5.971157 (458.0148, 1319.8989) 9 459.0218 459.0218@5.971157 - C18 H15 N S 5.973409 [ C18 H15 N S, mfg=62.30, overall=31.15 ] (276.08536, 3815.9243)(277.08978, 1224.9968) 31 277.0924 C18 H15 N S - 369.0407@5.975792 5.975792 (368.03345, 1258.6934) 3 369.0407 369.0407@5.975792 - 304.1029@5.9771028 5.9771028 (303.09628, 2262.9941)(304.1011, 760.8) 10 304.1029 304.1029@5.9771028 - C7 H17 N5 O7 5.972594 [ C7 H17 N5 O7, mfg=82.04, overall=82.04 ] (282.10544, 6301.245)(283.10895, 792.0354) 37 283.1126 C7 H17 N5 O7 - 375.061@5.976001 5.976001 (374.05408, 1774.0044) 11 375.061 375.061@5.976001 - Benfuresate 5.9805064 C18452 Benfuresate [ C12 H16 O4 S, mfg=76.15, db=76.08, overall=76.11, CAS ID=68505-69-1, KEGG ID=C18452, METLIN ID=72258 ] 68505-69-1 (255.06935, 4455.7495)(256.0722, 664.28) 31 256.0767 Benfuresate - 662.9842@5.9791217 5.9791217 (661.97705, 1353.3451) 6 662.9842 662.9842@5.9791217 - 621.8525@5.9743395 5.9743395 (620.845, 868.885) 2 621.8525 621.8525@5.9743395 - 537.8906@6.0405593 6.0405593 (536.88306, 2012.8234) 9 537.8906 537.8906@6.0405593 - 1613.9838@6.09 6.09 (1612.9764, 21806.26)(1613.9795, 6916.09)(1614.9811, 1992.71) 1 1613.9838 1613.9838@6.09 - 1653.976@6.095 6.095 (1652.9688, 2848.84)(1653.9818, 1214.46)(1634.9581, 21021.98)(1635.962, 7959.34)(1636.9615, 1818.98) 1 1653.976 1653.976@6.095 - 1420.9927@6.096 6.096 (1419.9854, 18110.33)(1420.9873, 5262.91)(1421.9904, 1549.94) 1 1420.9927 1420.9927@6.096 - 1113.993@6.097 6.097 (1112.9858, 30086.86)(1113.9895, 7346.78)(1114.9918, 2120.23) 1 1113.993 1113.993@6.097 - 806.9933@6.1 6.1 (805.986, 867869.5)(806.9892, 147025.7)(807.9906, 22315.71)(808.9911, 2696.21) 1 806.9933 806.9933@6.1 - 195.1108@6.107989 6.107989 (194.10327, 1727.4822) 9 195.1108 195.1108@6.107989 - C9 H15 N4 O4 6.107398 [ C9 H15 N4 O4, mfg=79.09, overall=79.09 ] (242.10094, 8455.772)(243.10454, 1217.114) 34 243.1081 C9 H15 N4 O4 - C11 H26 N O7 6.1082416 [ C11 H26 N O7, mfg=95.67, overall=95.67 ] (283.16382, 14802.153)(284.16714, 2223.1013)(285.1703, 773.91) 35 284.171 C11 H26 N O7 - 4,4''-Thiodianiline 6.1085773 C19303 4,4''-Thiodianiline [ C12 H12 N2 S, mfg=93.75, db=93.75, overall=93.75, CAS ID=139-65-1, KEGG ID=C19303, METLIN ID=73015 ] 139-65-1 (215.06511, 7644.419)(216.06837, 918.11)(217.0621, 658.36285) 35 216.0723 4,4''-Thiodianiline - C7 H11 N4 O3 6.108235 [ C7 H11 N4 O3, mfg=81.90, overall=81.90 ] (198.07484, 14162.209)(199.07817, 1421.0205) 37 199.0823 C7 H11 N4 O3 - L-Leucine 6.1090474 C00123 L-Leucine [ C6 H13 N O2, mfg=99.45, db=99.45, overall=99.45, CAS ID=61-90-5, KEGG ID=C00123, HMP ID=HMDB00687, METLIN ID=24 ] 61-90-5 (130.08737, 38473.242)(131.0906, 2883.0676)(132.0925, 650.03) 37 131.0947 L-Leucine HMDB00687 - 194.1031@6.1084948 6.1084948 (193.09595, 2085.4392) 11 194.1031 194.1031@6.1084948 - 521.9168@6.127399 6.127399 (520.9093, 3184.3179) 13 521.9168 521.9168@6.127399 - 656.9842@6.1823425 6.1823425 (691.9612, 639.77)(655.97766, 1352.7009) 10 656.9842 656.9842@6.1823425 - 4,4''-Thiodianiline - 6.182754 6.182754 C19303 4,4''-Thiodianiline [ C12 H12 N2 S, mfg=58.14, db=57.99, overall=58.07, CAS ID=139-65-1, KEGG ID=C19303, METLIN ID=73015 ] 139-65-1 (215.0652, 5219.496)(216.07063, 1217.9867) 33 216.0726 4,4''-Thiodianiline - 6.182754 - 521.0108@6.183123 6.183123 (520.0028, 1805.2971) 10 521.0108 521.0108@6.183123 - C15 H17 N S 6.183931 [ C15 H17 N S, mfg=76.90, overall=76.90 ] (242.10098, 5220.585)(243.10484, 946.22003) 28 243.1083 C15 H17 N S - C11 H10 N2 O6 6.182139 [ C11 H10 N2 O6, mfg=54.82, overall=54.82 ] (265.0444, 4065.01)(266.05585, 1057.0359) 14 266.0513 C11 H10 N2 O6 - 542.9925@6.184052 6.184052 (541.98456, 1542.8617) 6 542.9925 542.9925@6.184052 - 453.0228@6.1822205 6.1822205 (452.01596, 1970.5282)(453.0172, 746.52) 18 453.0228 453.0228@6.1822205 - C22 H7 N O2 6.1831946 [ C22 H7 N O2, mfg=63.02, overall=31.51 ] (316.0419, 2081.1736)(317.0423, 714.51) 17 317.0493 C22 H7 N O2 - Tetrahydroneopterin 6.1839027 Tetrahydroneopterin [ C9 H15 N5 O4, mfg=41.86, db=52.33, overall=47.10, CAS ID=25976-00-5, HMP ID=HMDB00942, METLIN ID=5890 ] 25976-00-5 (292.0805, 3623.9866)(293.08487, 1021.91) 14 293.0872 Tetrahydroneopterin HMDB00942 - 384.1289@6.184574 6.184574 (383.12177, 9401.226)(384.12527, 2584.3135) 4 384.1289 384.1289@6.184574 - C13 H18 N8 O3 6.184419 [ C13 H18 N8 O3, mfg=76.19, overall=76.19 ] (333.14273, 5420.7095)(334.14597, 1304.4336) 21 334.1499 C13 H18 N8 O3 - C9 H7 N4 O2 6.1840644 [ C9 H7 N4 O2, mfg=62.32, overall=62.32 ] (405.10535, 2065.1326)(238.02441, 895.03503)(202.04887, 5344.36)(203.05484, 1106.8999) 33 203.0565 C9 H7 N4 O2 - C10 H9 N4 O4 6.1852765 [ C10 H9 N4 O4, mfg=78.54, overall=78.54 ] (248.05402, 9506.437)(249.05809, 1460.2999) 32 249.0613 C10 H9 N4 O4 - C10 H20 N8 O2 6.185663 [ C10 H20 N8 O2, mfg=78.60, overall=78.60 ] (283.16382, 8589.14)(284.16714, 1630.405) 19 284.171 C10 H20 N8 O2 - C14 H15 N S 6.1417823 [ C14 H15 N S, mfg=63.04, overall=63.04 ] (228.08548, 2487.7983)(229.0888, 736.89) 28 229.0925 C14 H15 N S - L-Isoleucine 6.1858974 C00407 L-Isoleucine [ C6 H13 N O2, mfg=97.13, db=97.13, overall=97.13, CAS ID=73-32-5, Lipid ID=LMFA01100047, KEGG ID=C00407, HMP ID=HMDB00172, METLIN ID=23 ] 73-32-5 (130.08736, 21113.504)(131.0907, 1655.7299)(132.0933, 669.47) 37 131.0946 L-Isoleucine HMDB00172 - LMFA01100047 DL-Tyrosine 6.186845 C01536 DL-Tyrosine [ C9 H11 N O3, mfg=47.55, db=71.33, overall=59.44, CAS ID=556-03-6, KEGG ID=C01536, METLIN ID=65607 ] 556-03-6 (198.07486, 13126.199)(199.07805, 1400.9788)(180.06673, 20072.568)(181.07103, 5299.8125)(182.07039, 857.25665) 37 199.0836 DL-Tyrosine - 194.1031@6.1841745 6.1841745 (193.09584, 1986.6039)(194.0991, 859.56) 8 194.1031 194.1031@6.1841745 - N-Acetylgalactosaminate 6.187944 C03408 N-Acetylgalactosaminate [ C8 H13 N O7, mfg=47.38, db=42.61, overall=45.00, KEGG ID=C03408, METLIN ID=65972 ] (541.0781, 932.19)(270.03885, 2016.7399)(271.0462, 785.42) 12 271.0452 N-Acetylgalactosaminate - Penicilloic G acid 6.1911063 C16672 Penicilloic G acid [ C16 H20 N2 O5 S, mfg=60.30, db=60.33, overall=60.31, CAS ID=13057-98-2, KEGG ID=C16672, METLIN ID=1737 ] 13057-98-2 (351.09973, 6696.971)(352.10257, 1856.3226)(353.099, 1693.47) 13 352.1067 Penicilloic G acid - C10 H24 N O7 S 6.191367 [ C10 H24 N O7 S, mfg=94.84, overall=94.84 ] (301.1203, 13048.312)(302.12326, 2168.4631)(303.11844, 1147.7507) 26 302.1276 C10 H24 N O7 S - 370.1154@6.194 6.194 (369.1081, 1297.02) 1 370.1154 370.1154@6.194 - 234.0289@6.194845 6.194845 (233.02144, 5385.673)(234.02576, 980.435)(235.0206, 939.19) 21 234.0289 234.0289@6.194845 - Forchlorfenuron 6.196276 C18604 Forchlorfenuron [ C12 H10 Cl N3 O, db=42.73, overall=42.73, CAS ID=68157-60-8, KEGG ID=C18604, METLIN ID=72403 ] 68157-60-8 (246.04231, 2516.7146)(247.04382, 841.0825) 14 247.0487 Forchlorfenuron - 212.0598@6.194878 6.194878 (211.05261, 2095.7014)(212.05664, 819.12) 6 212.0598 212.0598@6.194878 - Oxolinic Acid 6.1931624 C11342 Oxolinic Acid [ C13 H11 N O5, mfg=66.00, db=66.00, overall=66.00, CAS ID=14698-29-4, KEGG ID=C11342, METLIN ID=44143 ] 14698-29-4 (260.05753, 5098.4404)(261.0618, 1165.0729)(262.0558, 672.56) 23 261.0646 Oxolinic Acid - C10 H18 N5 O3 S2 6.196497 [ C10 H18 N5 O3 S2, mfg=89.27, overall=89.27 ] (319.0768, 13335.352)(320.0799, 2087.295)(321.07443, 1838.6893)(322.0834, 953.82) 21 320.0838 C10 H18 N5 O3 S2 - 624.9621@6.1978126 6.1978126 (623.95514, 1376.3381) 5 624.9621 624.9621@6.1978126 - L-Methionine 6.1970496 C00073 L-Methionine [ C5 H11 N O2 S, mfg=86.24, db=86.23, overall=86.23, CAS ID=63-68-3, KEGG ID=C00073, HMP ID=HMDB00696, METLIN ID=26 ] 63-68-3 (184.0226, 941.98)(148.04384, 12164.365)(149.04625, 1183.9008)(150.04391, 1138.0757) 35 149.0511 L-Methionine HMDB00696 - C5 H13 O7 S 6.1971493 [ C5 H13 O7 S, mfg=95.14, overall=95.14 ] (216.03133, 19196.197)(217.0348, 1897.5062)(218.02953, 1336.5854) 36 217.0388 C5 H13 O7 S - 488.9862@6.1975493 6.1975493 (487.97995, 1629.5099) 6 488.9862 488.9862@6.1975493 - 556.9746@6.196124 6.196124 (555.96747, 1443.4622) 5 556.9746 556.9746@6.196124 - 282.1189@6.204653 6.204653 (281.11194, 1702.1211)(282.1126, 868.04) 9 282.1189 282.1189@6.204653 - 331.0812@6.207 6.207 (330.0739, 1176.86) 1 331.0812 331.0812@6.207 - 318.086@6.2102942 6.2102942 (317.07935, 1736.3833)(299.0682, 17156.88)(300.0716, 2338.52)(301.068, 1205.29) 3 318.086 318.086@6.2102942 - 408.1435@6.2077847 6.2077847 (407.13608, 1871.1035)(408.13937, 849.5) 6 408.1435 408.1435@6.2077847 - 1''-Acetoxyeugenol acetate 6.207774 C10427 1''-Acetoxyeugenol acetate [ C14 H16 O5, mfg=46.47, db=67.02, overall=56.74, CAS ID=53890-24-7, KEGG ID=C10427, METLIN ID=68319 ] 53890-24-7 (299.0686, 3691.399)(300.07214, 1011.3075)(301.06976, 665.725) 16 300.0755 1''-Acetoxyeugenol acetate - 274.0594@6.2137427 6.2137427 (273.05283, 2242.7966)(274.0614, 736.52) 6 274.0594 274.0594@6.2137427 - 169.0741@6.213795 6.213795 (168.0669, 2092.2476)(169.0689, 701.59) 4 169.0741 169.0741@6.213795 - C26 H16 N2 O2 6.213231 [ C26 H16 N2 O2, mfg=71.91, overall=71.91 ] (387.11447, 2790.7805)(388.12042, 868.18005) 28 388.1215 C26 H16 N2 O2 - 335.9839@6.2095246 6.2095246 (334.97717, 2140.7458)(335.97784, 785.245) 10 335.9839 335.9839@6.2095246 - C9 H11 Cl N3 S 6.2149386 [ C9 H11 Cl N3 S, mfg=47.58, overall=47.58 ] (227.02904, 2446.0405) 22 228.0363 C9 H11 Cl N3 S - 400.9934@6.214135 6.214135 (399.9851, 1089.908) 5 400.9934 400.9934@6.214135 - 197.0304@6.2129393 6.2129393 (196.02312, 7804.1416)(197.02574, 926.1833) 19 197.0304 197.0304@6.2129393 - 311.0731@6.216 6.216 (310.0658, 1007.65) 1 311.0731 311.0731@6.216 - Pyroglutamic acid 6.2150803 C01879 Pyroglutamic acid [ C5 H7 N O3, mfg=87.17, db=87.17, overall=87.17, CAS ID=98-79-3, KEGG ID=C01879, HMP ID=HMDB00267, METLIN ID=3251 ] 98-79-3 (128.0353, 26354.252)(129.03809, 1884.0231) 24 129.0425 Pyroglutamic acid HMDB00267 - 342.1168@6.213062 6.213062 (377.0851, 644.935)(341.1097, 1654.0486)(342.1142, 772.29004) 15 342.1168 342.1168@6.213062 - 171.0144@6.2171 6.2171 (170.00735, 1697.8507)(151.9978, 1039.39) 13 171.0144 171.0144@6.2171 - C16 H O7 S2 6.2173457 [ C16 H O7 S2, mfg=36.97, overall=36.97 ] (367.90628, 2431.1067)(368.9077, 715.56) 24 368.9134 C16 H O7 S2 - 3-Oxoalanine 6.219868 3-Oxoalanine [ C3 H5 N O3, mfg=47.39, db=47.39, overall=47.39, CAS ID=5735-66-0, HMP ID=HMDB11602, METLIN ID=62377 ] 5735-66-0 (102.019844, 2385.6428) 22 103.0271 3-Oxoalanine HMDB11602 - 413.8595@6.226 6.226 (412.8523, 977.87) 1 413.8595 413.8595@6.226 - 188.0794@6.300283 6.300283 (187.07237, 2855.748)(188.0759, 1274.77) 16 188.0794 188.0794@6.300283 - 693.4557@6.317828 6.317828 (692.44745, 4566.5005)(693.44904, 1973.4121)(694.43726, 1025.86) 16 693.4557 693.4557@6.317828 - C36 H69 N2 O3 S4 6.325908 [ C36 H69 N2 O3 S4, mfg=81.60, overall=81.60 ] (704.41364, 2346.5088)(705.41736, 1051.1287)(706.4086, 713.0434) 20 705.4215 C36 H69 N2 O3 S4 - C10 H18 N5 O3 6.335497 [ C10 H18 N5 O3, mfg=71.29, overall=71.29 ] (255.1327, 3837.991)(256.1364, 775.9911) 26 256.14 C10 H18 N5 O3 - 389.0284@6.334286 6.334286 (388.0211, 1943.4957) 12 389.0284 389.0284@6.334286 - Valine 6.334648 C16436 Valine [ C5 H11 N O2, mfg=86.30, db=86.30, overall=86.30, CAS ID=516-06-3, KEGG ID=C16436, METLIN ID=71199 ] 516-06-3 (116.07178, 14382.488)(117.07519, 1124.2723) 36 117.0791 Valine - C37 H49 N14 O2 6.349743 [ C37 H49 N14 O2, mfg=71.40, overall=71.40 ] (720.40857, 3893.3862)(721.41205, 1696.4641) 25 721.4161 C37 H49 N14 O2 - 665.4257@6.3736157 6.3736157 (664.4177, 7891.408)(665.4207, 2988.6467)(666.41315, 1990.344) 22 665.4257 665.4257@6.3736157 - C6 H9 N4 O3 6.341447 [ C6 H9 N4 O3, mfg=74.76, overall=74.76 ] (184.05925, 6060.11)(185.06114, 809.68994) 30 185.0666 C6 H9 N4 O3 - 853.5666@6.41075 6.41075 (888.5316, 587.05)(852.55945, 6380.292)(853.563, 3134.497)(854.5651, 1435.3099)(855.5689, 354.09) 25 853.5666 853.5666@6.41075 - 117.0793@6.398121 6.398121 (116.0719, 2082.775) 2 117.0793 117.0793@6.398121 - C37 H61 O7 S2 6.4619036 [ C37 H61 O7 S2, mfg=86.46, overall=86.46 ] (680.3778, 4447.1875)(681.38116, 1749.5012)(682.3875, 855.69336) 20 681.386 C37 H61 O7 S2 - Argiotoxin 659 6.4762487 C13929 Argiotoxin 659 [ C31 H53 N11 O5, mfg=46.98, db=60.41, overall=53.70, CAS ID=111944-83-3, KEGG ID=C13929, METLIN ID=69745 ] 111944-83-3 (694.3932, 5092.7183)(695.3967, 2052.9194)(696.39984, 897.06226) 23 695.4002 Argiotoxin 659 - 853.5668@6.4974546 6.4974546 (852.55963, 5826.322)(853.5631, 3021.636)(854.56604, 1683.8037)(855.5699, 359.975) 22 853.5668 853.5668@6.4974546 - 653.3894@6.5037866 6.5037866 (652.3823, 4589.1523)(653.3854, 1683.4794)(654.3874, 669.815) 17 653.3894 653.3894@6.5037866 - C41 H53 N O3 S 6.5107303 [ C41 H53 N O3 S, mfg=93.00, overall=93.00 ] (638.36664, 7716.1826)(639.36993, 3067.7578)(640.3726, 1182.025) 28 639.3738 C41 H53 N O3 S - 340.0844@6.521 6.521 (339.0771, 1795.57) 1 340.0844 340.0844@6.521 - 746.5563@6.570764 6.570764 (745.5489, 3836.0771)(746.5524, 1843.7291)(747.5621, 1451.22) 22 746.5563 746.5563@6.570764 - 626.3622@6.5690584 6.5690584 (625.35474, 2811.7148)(626.3576, 912.63) 2 626.3622 626.3622@6.5690584 - 637.394@6.606385 6.606385 (636.3869, 7699.7197)(637.3903, 2993.936)(638.38434, 1226.7284) 19 637.394 637.394@6.606385 - C35 H49 N6 O4 S2 6.608797 [ C35 H49 N6 O4 S2, mfg=84.26, overall=84.26 ] (680.317, 4626.2124)(681.3208, 1779.6941)(682.3293, 916.41626) 23 681.324 C35 H49 N6 O4 S2 - C29 H53 N6 O2 S3 6.609097 [ C29 H53 N6 O2 S3, mfg=87.44, overall=87.44 ] (612.3298, 26641.824)(613.3332, 9251.014)(614.3411, 4229.147)(615.34674, 1337.326) 35 613.3367 C29 H53 N6 O2 S3 - 616.3533@6.6168985 6.6168985 (615.34595, 1654.425) 2 616.3533 616.3533@6.6168985 - C27 H49 N6 S3 6.609622 [ C27 H49 N6 S3, mfg=84.48, overall=42.24 ] (552.30853, 4346.409)(553.3119, 1522.9858)(554.32104, 865.0033) 23 553.3162 C27 H49 N6 S3 - 748.5715@6.6531053 6.6531053 (747.56396, 3976.2012)(748.5671, 1875.4978)(749.57086, 786.19) 10 748.5715 748.5715@6.6531053 - 583.3841@6.696974 6.696974 (582.3769, 5580.495)(583.3802, 2656.06) 4 583.3841 583.3841@6.696974 - C29 H44 Cl N5 O2 6.635679 [ C29 H44 Cl N5 O2, mfg=72.69, overall=36.34 ] (528.3087, 5046.4946)(529.3119, 1796.813)(530.32306, 1613.1216) 27 529.3158 C29 H44 Cl N5 O2 - C28 H59 N5 O2 S5 6.6358657 [ C28 H59 N5 O2 S5, mfg=78.90, overall=78.90 ] (656.31726, 4914.795)(657.3206, 1814.1919)(658.3306, 1428.45) 25 657.3245 C28 H59 N5 O2 S5 - C26 H59 N7 O6 S5 6.6354837 [ C26 H59 N7 O6 S5, mfg=70.39, overall=70.39 ] (724.3044, 3329.6008)(725.3082, 1250.2257)(726.31824, 1155.0486) 21 725.3116 C26 H59 N7 O6 S5 - C29 H55 N3 O3 S3 6.635618 [ C29 H55 N3 O3 S3, mfg=76.29, overall=76.29 ] (588.33, 33093.27)(589.33344, 10744.583)(590.34406, 9170.433)(591.3483, 2638.9434)(592.3595, 2086.66) 37 589.3372 C29 H55 N3 O3 S3 - 593.3664@6.64266 6.64266 (592.3599, 2039.6766)(593.3642, 915.50336) 9 593.3664 593.3664@6.64266 - 746.5565@6.6320724 6.6320724 (745.5492, 2719.544)(746.55273, 1236.0785)(747.564, 3683.2)(748.5678, 1614.56) 8 746.5565 746.5565@6.6320724 - 659.3394@6.6466017 6.6466017 (658.3317, 1518.5901)(659.3381, 851.12) 5 659.3394 659.3394@6.6466017 - C27 H55 N6 O2 S3 6.646286 [ C27 H55 N6 O2 S3, mfg=84.08, overall=84.08 ] (626.32, 588.22)(590.3443, 7990.726)(591.3483, 2554.8896)(592.3593, 1941.2495)(593.3633, 435.7575) 22 591.3517 C27 H55 N6 O2 S3 - C28 H39 N19 O4 6.657151 [ C28 H39 N19 O4, mfg=75.17, overall=75.17 ] (704.33575, 3198.6677)(705.33966, 1137.2725) 28 705.3433 C28 H39 N19 O4 - C30 H49 N6 O9 6.658225 [ C30 H49 N6 O9, mfg=90.45, overall=90.45 ] (636.34875, 4983.1826)(637.3522, 1637.0106)(638.35925, 564.005) 26 637.3556 C30 H49 N6 O9 - C29 H49 O7 6.6585712 [ C29 H49 O7, mfg=96.23, overall=48.12 ] (508.33997, 5942.335)(509.3432, 1767.6915)(510.3463, 527.0) 36 509.3472 C29 H49 O7 - 773.33@6.6559944 6.6559944 (772.32306, 1861.725)(773.32697, 827.37115) 24 773.33 773.33@6.6559944 - C29 H51 N3 O8 6.6586275 [ C29 H51 N3 O8, mfg=97.48, overall=97.48 ] (568.36115, 46428.254)(569.3645, 14062.881)(570.3673, 2965.7883)(571.3696, 406.91888) 36 569.3684 C29 H51 N3 O8 - D-Proline 6.662177 C00763 D-Proline [ C5 H9 N O2, db=60.73, overall=60.73, CAS ID=344-25-2, KEGG ID=C00763, HMP ID=HMDB03411, METLIN ID=58150 ] 344-25-2 (114.05615, 3457.211)(115.05945, 776.46) 26 115.0636 D-Proline HMDB03411 - C41 H51 Cl2 N3 O3 6.67235 [ C41 H51 Cl2 N3 O3, mfg=46.92, overall=46.92 ] (702.3201, 2666.4392)(703.3236, 1031.6567)(704.3356, 2303.3325)(705.33966, 564.90497) 32 703.3276 C41 H51 Cl2 N3 O3 - C33 H53 O10 6.6686106 [ C33 H53 O10, mfg=89.08, overall=89.08 ] (608.3564, 9885.777)(609.35944, 3738.8088)(610.3633, 1654.9781) 26 609.3634 C33 H53 O10 - 255.9916@6.669484 6.669484 (254.98434, 1358.635)(255.9851, 544.34) 2 255.9916 255.9916@6.669484 - 256.1035@6.6671653 6.6671653 (255.09619, 2316.0425) 15 256.1035 256.1035@6.6671653 - 771.3142@6.6721144 6.6721144 (770.30756, 1749.1248)(771.3113, 820.6038)(772.3229, 2512.52)(773.3267, 648.52) 17 771.3142 771.3142@6.6721144 - C37 H57 Cl2 O2 S 6.6719284 [ C37 H57 Cl2 O2 S, mfg=50.03, overall=50.03 ] (634.3332, 4600.1323)(635.33685, 1557.6776)(636.34863, 4421.995)(637.35254, 1205.9719)(638.3583, 199.49) 35 635.3401 C37 H57 Cl2 O2 S - C32 H41 N7 O4 6.6747956 [ C32 H41 N7 O4, mfg=76.28, overall=76.28 ] (586.3143, 4721.6377)(587.3177, 1720.7236) 22 587.3213 C32 H41 N7 O4 - Gymnodimine 6.674411 C20025 Gymnodimine [ C32 H45 N O4, mfg=60.00, db=60.21, overall=60.10, CAS ID=173792-58-0, KEGG ID=C20025, METLIN ID=73510 ] 173792-58-0 (506.32437, 5874.8267)(507.32767, 1766.6942) 37 507.3317 Gymnodimine - 567.3527@6.674654 6.674654 (566.34546, 46041.26)(567.349, 13241.314)(568.3609, 68493.17)(569.3646, 20329.93)(570.3663, 4178.27) 37 567.3527 567.3527@6.674654 - 910.3367@6.7 6.7 (909.3295, 1080.68) 1 910.3367 910.3367@6.7 - 274.0016@6.7092786 6.7092786 (272.9944, 1219.955) 2 274.0016 274.0016@6.7092786 - 774.3642@6.7067394 6.7067394 (773.3565, 1686.2023)(774.36005, 963.62256) 9 774.3642 774.3642@6.7067394 - 842.3513@6.70563 6.70563 (841.3442, 1526.7217)(842.3459, 860.29) 6 842.3513 842.3513@6.70563 - C31 H40 N21 6.70641 [ C31 H40 N21, mfg=68.98, overall=68.98 ] (705.3692, 2363.197)(706.3742, 1076.7662) 13 706.3766 C31 H40 N21 - C27 H57 Cl N9 O4 S 6.7080264 [ C27 H57 Cl N9 O4 S, mfg=66.14, overall=66.14 ] (637.3821, 3173.5476)(638.38403, 1251.5105)(639.3969, 1861.04) 22 638.3901 C27 H57 Cl N9 O4 S - 686.3892@6.7085805 6.7085805 (685.3823, 1969.6437)(686.38544, 1089.2412) 11 686.3892 686.3892@6.7085805 - C13 H13 N2 S3 6.693541 [ C13 H13 N2 S3, mfg=81.99, overall=81.99 ] (292.01614, 3848.1782)(293.01645, 828.06805)(294.01498, 790.33) 20 293.0234 C13 H13 N2 S3 - C28 H35 N19 O4 6.7093387 [ C28 H35 N19 O4, mfg=75.91, overall=75.91 ] (700.3047, 4856.921)(701.30804, 1705.4359) 34 701.3122 C28 H35 N19 O4 - C24 H49 N12 O2 S3 6.7107387 [ C24 H49 N12 O2 S3, mfg=84.91, overall=84.91 ] (632.3172, 9870.172)(633.32056, 3198.8977)(634.32996, 1860.73) 37 633.3245 C24 H49 N12 O2 S3 - 595.3839@6.7133884 6.7133884 (594.3767, 7126.918)(595.38007, 2402.879)(596.3921, 9475.516)(597.39575, 3071.6333)(598.3978, 663.4794) 37 595.3839 595.3839@6.7133884 - C35 H49 N6 O4 S2 - 6.7101655 6.7101655 [ C35 H49 N6 O4 S2, mfg=84.63, overall=84.63 ] (680.31714, 5212.955)(681.32104, 2001.3916)(682.3282, 1018.5723) 27 681.3246 C35 H49 N6 O4 S2 - 6.7101655 - Chaulmoogric acid - 6.7127714 6.7127714 C08282 Chaulmoogric acid [ C18 H32 O2, mfg=80.34, db=80.26, overall=80.30, CAS ID=29106-32-9, KEGG ID=C08282, METLIN ID=66882 ] 29106-32-9 (279.23288, 4541.691)(280.23624, 1139.7335) 32 280.2401 Chaulmoogric acid - 6.7127714 - C6 H12 N8 O4 6.709419 [ C6 H12 N8 O4, mfg=92.78, overall=92.78 ] (259.09125, 16099.1455)(260.09308, 1978.9457)(261.09375, 836.42303) 36 260.0986 C6 H12 N8 O4 - C28 H49 N6 O7 S 6.7117114 [ C28 H49 N6 O7 S, mfg=89.05, overall=89.05 ] (612.32996, 62516.92)(613.3333, 21592.533)(614.3411, 7714.152)(615.3461, 2377.7205)(616.3572, 1668.55) 36 613.3372 C28 H49 N6 O7 S - C34 H49 O2 S2 6.7120886 [ C34 H49 O2 S2, mfg=98.94, overall=49.47 ] (552.30994, 9997.014)(553.3127, 3884.9866)(554.3121, 1649.2909)(555.3198, 437.125) 31 553.3167 C34 H49 O2 S2 - C30 H43 N7 O4 6.7015233 [ C30 H43 N7 O4, mfg=76.69, overall=76.69 ] (564.3301, 149973.61)(565.3334, 44707.266) 37 565.3373 C30 H43 N7 O4 - 769.2993@6.70807 6.70807 (768.2921, 2425.8906)(769.2949, 948.36566) 28 769.2993 769.2993@6.70807 - LysoPE(0:0/20:2(11Z,14Z)) 6.7130117 LysoPE(0:0/20:2(11Z,14Z)) [ C25 H48 N O7 P, db=79.56, overall=39.78, HMP ID=HMDB11483, METLIN ID=62271 ] (504.3088, 20069.162)(505.3123, 5704.322) 37 505.3162 LysoPE(0:0/20:2(11Z,14Z)) HMDB11483 - 1152.6555@6.7207537 6.7207537 (1151.6481, 1968.4188)(1152.6509, 1217.4976)(1153.6597, 850.4367) 9 1152.6555 1152.6555@6.7207537 - 1084.6685@6.7231216 6.7231216 (1083.6613, 3238.082)(1084.6641, 1987.6033)(1085.6703, 1121.1575)(1086.6746, 340.74) 20 1084.6685 1084.6685@6.7231216 - 1060.6685@6.725196 6.725196 (1059.6613, 2104.1157)(1060.664, 1331.3514) 16 1060.6685 1060.6685@6.725196 - 682.3825@6.7234087 6.7234087 (681.37146, 1141.9141) 5 682.3825 682.3825@6.7234087 - 1108.6688@6.7269635 6.7269635 (1107.6614, 2232.8325)(1108.6649, 1403.68)(1109.6714, 1177.225) 12 1108.6688 1108.6688@6.7269635 - C42 H37 N10 O4 6.7306337 [ C42 H37 N10 O4, mfg=68.29, overall=68.29 ] (744.29236, 1627.7361)(745.29553, 775.526) 20 745.2994 C42 H37 N10 O4 - C26 H35 N19 O4 6.7318835 [ C26 H35 N19 O4, mfg=76.12, overall=76.12 ] (676.30475, 3183.695)(677.30853, 1109.7771) 37 677.3121 C26 H35 N19 O4 - 523.3631@6.731253 6.731253 (522.3556, 1727.374)(523.3596, 792.20496) 10 523.3631 523.3631@6.731253 - C22 H51 N5 O12 S 6.7329106 [ C22 H51 N5 O12 S, mfg=94.80, overall=94.80 ] (608.3175, 7062.6943)(609.32086, 2115.6719)(610.32117, 911.5493) 37 609.3246 C22 H51 N5 O12 S - 1036.6675@6.734146 6.734146 (1035.6609, 1728.9047)(1036.6654, 1128.3943) 11 1036.6675 1036.6675@6.734146 - C29 H49 O9 6.735266 [ C29 H49 O9, mfg=96.90, overall=96.90 ] (540.3301, 132776.45)(541.3334, 36805.527)(542.3358, 7290.13)(543.33856, 1078.4897) 37 541.3374 C29 H49 O9 - C23 H53 N9 O6 S 6.7371345 [ C23 H53 N9 O6 S, mfg=96.20, overall=96.20 ] (582.3768, 8524.36)(583.37994, 2842.9282)(584.3784, 930.93195) 37 583.3842 C23 H53 N9 O6 S - LysoPE(0:0/18:0) - 6.735483 6.735483 LysoPE(0:0/18:0) [ C23 H48 N O7 P, db=98.44, overall=49.22, HMP ID=HMDB11129, METLIN ID=61992 ] (480.3088, 17165.406)(481.31223, 4508.369)(482.31503, 976.1499) 37 481.3162 LysoPE(0:0/18:0) - 6.735483 HMDB11129 - 662.3903@6.7355337 6.7355337 (661.38214, 1483.032)(662.381, 886.475) 5 662.3903 662.3903@6.7355337 - 1088.6986@6.739329 6.739329 (1087.6917, 2516.892)(1088.6952, 1560.955)(1089.7065, 14418.7)(1090.7104, 7845.35)(1091.7224, 16710.61) 10 1088.6986 1088.6986@6.739329 - 256.2402@6.7355714 6.7355714 (255.23288, 4659.1865)(256.23645, 1007.5319) 10 256.2402 256.2402@6.7355714 - C34 H55 N5 O4 S4 6.7393737 [ C34 H55 N5 O4 S4, mfg=69.93, overall=69.93 ] (724.30475, 2702.2217)(725.30786, 1170.5758)(726.3181, 1029.505) 17 725.3121 C34 H55 N5 O4 S4 - C11 H9 N S 6.7088175 [ C11 H9 N S, mfg=78.60, overall=78.60 ] (186.03844, 6365.9556)(187.04202, 781.29) 14 187.0457 C11 H9 N S - C27 H55 N5 O7 S3 6.7401366 [ C27 H55 N5 O7 S3, mfg=80.76, overall=80.76 ] (656.3174, 5145.475)(657.3205, 1916.3053)(658.33093, 1413.2653)(659.3374, 429.98) 33 657.3244 C27 H55 N5 O7 S3 - 1200.6716@6.737124 6.737124 (1199.6603, 1662.6914)(1200.6642, 1152.724)(1201.6608, 830.83) 13 1200.6716 1200.6716@6.737124 - C27 H53 N6 O2 S3 6.742955 [ C27 H53 N6 O2 S3, mfg=85.06, overall=85.06 ] (1177.6646, 1720.57)(1178.6653, 1451.03)(1179.678, 3141.21)(1180.685, 2309.71)(1181.6908, 1195.45)(588.33, 98121.84)(589.3334, 31442.27)(590.34393, 17930.266)(591.348, 5688.63)(592.3605, 3867.685) 37 589.3372 C27 H53 N6 O2 S3 - C33 H54 Cl N2 O5 6.742253 [ C33 H54 Cl N2 O5, mfg=64.42, overall=64.42 ] (592.36, 5901.899)(593.36383, 1950.6741)(594.3759, 3317.48) 27 593.3674 C33 H54 Cl N2 O5 - C27 H51 N3 O S3 6.742952 [ C27 H51 N3 O S3, mfg=86.18, overall=43.09 ] (528.30865, 14583.449)(529.31226, 4585.367)(530.32135, 3102.7812)(531.32666, 1067.2114) 36 529.3163 C27 H51 N3 O S3 - 778.3963@6.7554245 6.7554245 (777.38904, 900.4) 2 778.3963 778.3963@6.7554245 - 319.0228@6.7490478 6.7490478 (318.01587, 2346.0432)(319.0172, 899.96) 3 319.0228 319.0228@6.7490478 - Ganglioside GA2 (d18:1/16:0) 6.746597 C06135 Ganglioside GA2 (d18:1/16:0) [ C54 H100 N2 O18, db=89.83, overall=89.83, CAS ID=88506-68-7, KEGG ID=C06135, HMP ID=HMDB04890, METLIN ID=7147 ] 88506-68-7 (1063.6923, 4481.4116)(1064.6954, 2531.5022)(1065.6987, 1070.2915) 36 1064.6991 Ganglioside GA2 (d18:1/16:0) HMDB04890 - 1180.6865@6.750122 6.750122 (1179.6786, 2216.3994)(1180.6819, 1417.6255)(1181.6896, 1060.1144)(1182.6923, 389.54) 21 1180.6865 1180.6865@6.750122 - 229.9758@6.7512727 6.7512727 (228.9686, 2300.2634)(229.96889, 884.62335) 11 229.9758 229.9758@6.7512727 - C32 H48 N15 6.7474933 [ C32 H48 N15, mfg=69.48, overall=69.48 ] (641.41364, 2390.1147)(642.4146, 1059.54) 29 642.4206 C32 H48 N15 - 89.0479@6.7549815 6.7549815 (88.04053, 3042.614)(89.0429, 843.41) 19 89.0479 89.0479@6.7549815 - C15 H2 N2 O5 6.7523837 [ C15 H2 N2 O5, mfg=64.60, overall=64.60 ] (288.98947, 3079.9546)(289.99112, 903.37634) 19 289.9967 C15 H2 N2 O5 - C27 H55 N6 O2 S3 - 6.7493367 6.7493367 [ C27 H55 N6 O2 S3, mfg=73.91, overall=73.91 ] (626.31866, 820.8034)(590.34393, 28001.98)(591.3482, 7816.071)(592.35925, 7019.4) 13 591.3514 C27 H55 N6 O2 S3 - 6.7493367 - 1112.6993@6.751129 6.751129 (1111.6917, 4556.3354)(1112.6954, 2704.5183)(1113.7032, 1838.8008)(1114.7091, 885.55725) 26 1112.6993 1112.6993@6.751129 - C15 H4 N2 S2 6.752669 [ C15 H4 N2 S2, mfg=61.95, overall=61.95 ] (274.97385, 4731.669)(275.97565, 1149.7634) 31 275.9812 C15 H4 N2 S2 - 1228.7039@6.76001 6.76001 (1227.6964, 2990.3499)(1228.7006, 1777.7045)(1229.7041, 873.6386) 22 1228.7039 1228.7039@6.76001 - 773.3307@6.7592225 6.7592225 (772.32324, 3102.9854)(773.3273, 1173.4727) 33 773.3307 773.3307@6.7592225 - Stearic acid - 6.7605224 6.7605224 C01530 Stearic acid [ C18 H36 O2, mfg=81.42, db=81.34, overall=81.38, CAS ID=57-11-4, Lipid ID=LMFA01010018, KEGG ID=C01530, HMP ID=HMDB00827, METLIN ID=189 ] 57-11-4 (283.2642, 6040.407)(284.26752, 1480.8468) 32 284.2717 Stearic acid - 6.7605224 HMDB00827 - LMFA01010018 C30 H49 N6 O9 - 6.759957 6.759957 [ C30 H49 N6 O9, mfg=97.67, overall=97.67 ] (636.34827, 19691.533)(637.3521, 6401.284)(638.35583, 1429.2798) 35 637.3557 C30 H49 N6 O9 - 6.759957 - 841.3168@6.723452 6.723452 (840.3103, 1402.99)(841.314, 696.69) 9 841.3168 841.3168@6.723452 - C30 H51 N5 O14 6.759712 [ C30 H51 N5 O14, mfg=96.98, overall=96.98 ] (704.33575, 7182.433)(705.3399, 2410.0674)(706.3417, 800.6772) 37 705.3427 C30 H51 N5 O14 - LysoPE(0:0/20:0) 6.760607 LysoPE(0:0/20:0) [ C25 H52 N O7 P, db=98.42, overall=49.21, HMP ID=HMDB11481, METLIN ID=62269 ] (508.33994, 78236.74)(509.34344, 21941.377)(510.34613, 4156.511)(511.3493, 459.94394) 37 509.3475 LysoPE(0:0/20:0) HMDB11481 - C31 H53 O9 6.760634 [ C31 H53 O9, mfg=97.68, overall=97.68 ] (568.3615, 502266.0)(569.3649, 152487.58)(570.36725, 30825.098)(571.36993, 4894.2017)(572.3725, 565.84125) 37 569.3689 C31 H53 O9 - 1296.6908@6.762172 6.762172 (1295.6842, 1522.8591)(1296.6875, 911.0992) 15 1296.6908 1296.6908@6.762172 - 581.3681@6.7632003 6.7632003 (580.3609, 1678.9608)(581.3628, 903.515) 11 581.3681 581.3681@6.7632003 - 586.3598@6.7605166 6.7605166 (585.35297, 1211.52)(586.3502, 620.58) 3 586.3598 586.3598@6.7605166 - Ganglioside GA2 (d18:1/9Z-18:1) 6.7670865 C06135 Ganglioside GA2 (d18:1/9Z-18:1) [ C56 H102 N2 O18, db=34.10, overall=34.10, CAS ID=88506-68-7, KEGG ID=C06135, HMP ID=HMDB04889, METLIN ID=7146 ] 88506-68-7 (1089.7073, 9327.079)(1090.7108, 5323.85)(1091.7229, 15550.316)(1092.7266, 9040.892)(1093.7295, 3106.784)(1094.732, 805.9464) 28 1090.7148 Ganglioside GA2 (d18:1/9Z-18:1) HMDB04889 - C28 H41 N7 O4 6.766676 [ C28 H41 N7 O4, mfg=79.35, overall=39.68 ] (538.3144, 3788.4604)(539.31757, 1202.7908) 36 539.3218 C28 H41 N7 O4 - 584.3873@6.766 6.766 (583.38, 1585.69) 1 584.3873 584.3873@6.766 - 1614.0751@6.7675533 6.7675533 (1613.0643, 1273.8964)(1614.0701, 1038.0078)(1615.0824, 1422.6438)(1616.0874, 907.36005)(1617.0906, 653.56995) 11 1614.0751 1614.0751@6.7675533 - 1158.7021@6.768045 6.768045 (1157.6943, 3798.5957)(1158.698, 2252.6377)(1159.7095, 5212.241)(1160.7135, 3025.7063)(1161.7169, 1081.6974) 29 1158.7021 1158.7021@6.768045 - Gymnodimine - 6.775499 6.775499 C20025 Gymnodimine [ C32 H45 N O4, mfg=57.43, db=57.77, overall=57.60, CAS ID=173792-58-0, KEGG ID=C20025, METLIN ID=73510 ] 173792-58-0 (506.32428, 34815.96)(507.32776, 9653.915) 37 507.3319 Gymnodimine - 6.775499 - 1226.689@6.769923 6.769923 (1225.6814, 2242.5007)(1226.6852, 1354.1646)(1227.6965, 2745.1233)(1228.7009, 1576.7657)(1229.7034, 513.9462) 30 1226.689 1226.689@6.769923 - 771.3142@6.7784486 6.7784486 (770.3074, 1738.9366)(771.31177, 739.10126) 18 771.3142 771.3142@6.7784486 - C28 H37 N19 O4 6.7786617 [ C28 H37 N19 O4, mfg=75.84, overall=75.84 ] (702.3199, 3822.674)(703.3234, 1335.2825) 37 703.3275 C28 H37 N19 O4 - 696.3924@6.780908 6.780908 (695.38544, 1343.625) 6 696.3924 696.3924@6.780908 - C32 H41 N7 O4 - 6.780022 6.780022 [ C32 H41 N7 O4, mfg=76.21, overall=76.21 ] (586.3142, 10150.999)(587.31757, 3443.2847) 27 587.3216 C32 H41 N7 O4 - 6.780022 - 635.3398@6.777931 6.777931 (634.33264, 9625.656)(635.3363, 3056.474)(636.3485, 18304.96)(637.3521, 5555.81)(638.3578, 1039.23) 37 635.3398 635.3398@6.777931 - C31 H46 N15 6.780092 [ C31 H46 N15, mfg=71.30, overall=71.30 ] (627.398, 2314.8005)(628.40076, 1052.1558) 23 628.4051 C31 H46 N15 - C37 H39 N2 O 6.7745433 [ C37 H39 N2 O, mfg=67.58, overall=67.58 ] (526.2998, 2274.6926)(527.2988, 912.88214) 17 527.3035 C37 H39 N2 O - 1156.6853@6.7841454 6.7841454 (1155.6781, 2652.8552)(1156.6824, 1620.4218)(1157.6943, 3914.576)(1158.6981, 2215.36)(1159.709, 3230.25)(1160.7142, 1643.72)(1161.716, 511.34) 29 1156.6853 1156.6853@6.7841454 - 1088.6984@6.7844853 6.7844853 (1087.6915, 5618.574)(1088.6953, 3228.6147)(1089.7073, 9726.899)(1090.7109, 5337.733)(1091.7227, 8156.61) 34 1088.6984 1088.6984@6.7844853 - C30 H60 Cl2 N4 O5 6.786812 [ C30 H60 Cl2 N4 O5, mfg=54.43, overall=54.43 ] (625.3816, 2247.8843)(626.3836, 1004.4524)(627.3979, 2124.945)(628.4016, 613.01) 18 626.3893 C30 H60 Cl2 N4 O5 - 190.0206@6.7988677 6.7988677 (189.01329, 2620.4673) 14 190.0206 190.0206@6.7988677 - C27 H41 N7 O2 6.794928 [ C27 H41 N7 O2, mfg=80.09, overall=80.09 ] (494.3244, 3192.1924)(495.32773, 1044.5918) 33 495.3316 C27 H41 N7 O2 - C28 H49 N3 O8 6.798687 [ C28 H49 N3 O8, mfg=96.91, overall=96.91 ] (554.3455, 18166.453)(555.3488, 5328.7065)(556.34985, 1330.9937) 37 555.3528 C28 H49 N3 O8 - N-Acetyl-leu-leu-leu-tyr-amide 6.7983794 C11296 N-Acetyl-leu-leu-leu-tyr-amide [ C29 H47 N5 O6, mfg=39.96, db=64.41, overall=52.19, KEGG ID=C11296, METLIN ID=68968 ] (596.3198, 14451.879)(597.32355, 3302.7822)(598.3291, 2505.6301) 18 597.3272 N-Acetyl-leu-leu-leu-tyr-amide - 598.3312@6.798519 6.798519 (597.32355, 5621.926)(598.33, 2229.4966)(599.3388, 1063.63) 9 598.3312 598.3312@6.798519 - 769.2992@6.8011055 6.8011055 (768.2922, 1994.1272)(769.2952, 924.8529) 16 769.2992 769.2992@6.8011055 - C16 H47 Cl2 N17 O3 6.798554 [ C16 H47 Cl2 N17 O3, mfg=62.88, overall=62.88 ] (594.34033, 10624.97)(595.3436, 3921.6711)(596.32153, 10545.575)(597.3236, 3601.095)(598.3306, 1501.6517) 25 595.3478 C16 H47 Cl2 N17 O3 - C28 H35 N19 O4 - 6.802194 6.802194 [ C28 H35 N19 O4, mfg=75.55, overall=75.55 ] (700.30457, 4860.859)(701.3082, 1667.8141) 37 701.3118 C28 H35 N19 O4 - 6.802194 - 692.3612@6.8036833 6.8036833 (691.3543, 2067.865)(692.35767, 1001.6207) 22 692.3612 692.3612@6.8036833 - 760.3489@6.801304 6.801304 (759.3412, 1631.0901) 2 760.3489 760.3489@6.801304 - 1152.6545@6.805103 6.805103 (1151.6477, 4445.0303)(1152.651, 2702.812)(1153.6606, 2413.294)(1154.6655, 991.02563) 29 1152.6545 1152.6545@6.805103 - C25 H55 N5 O7 S3 6.8055797 [ C25 H55 N5 O7 S3, mfg=81.56, overall=81.56 ] (632.317, 15229.627)(633.32056, 4865.548)(634.3306, 3703.87) 37 633.3244 C25 H55 N5 O7 S3 - DL-Serine 6.8079095 C00716 DL-Serine [ C3 H7 N O3, mfg=85.36, db=85.36, overall=85.36, CAS ID=302-84-1, KEGG ID=C00716, METLIN ID=65527 ] 302-84-1 (104.0353, 12654.93)(105.038376, 791.4612) 25 105.0427 DL-Serine - Metsulfovax 6.8064804 C18934 Metsulfovax [ C12 H12 N2 O S, mfg=84.33, db=84.35, overall=84.34, CAS ID=21452-18-6, KEGG ID=C18934, METLIN ID=72694 ] 21452-18-6 (231.05994, 15000.587)(232.06279, 1430.8789)(233.0641, 977.15) 33 232.0673 Metsulfovax - C27 H58 N7 O3 S3 6.806991 [ C27 H58 N7 O3 S3, mfg=78.47, overall=78.47 ] (623.3665, 5103.242)(624.36816, 1937.2701)(625.3802, 1369.7257) 36 624.3739 C27 H58 N7 O3 S3 - 1084.6678@6.8079047 6.8079047 (1083.6608, 14047.385)(1084.6641, 8514.972)(1085.6732, 6465.7686)(1086.6787, 3094.164) 37 1084.6678 1084.6678@6.8079047 - C22 H45 N6 O5 S 6.811127 [ C22 H45 N6 O5 S, mfg=85.36, overall=42.68 ] (504.30887, 90548.24)(505.31223, 24982.924)(506.32352, 12056.267) 37 505.3163 C22 H45 N6 O5 S - C24 H49 N6 O7 S 6.8114514 [ C24 H49 N6 O7 S, mfg=90.16, overall=90.16 ] (1129.6572, 872.23)(564.3303, 564976.2)(565.3337, 169179.95)(566.342, 52968.69)(567.34674, 14603.891) 37 565.3376 C24 H49 N6 O7 S - C31 H46 Cl N9 6.811053 [ C31 H46 Cl N9, mfg=70.31, overall=70.31 ] (578.34515, 2662.5154)(579.34735, 1142.5931)(580.36017, 1192.4532) 30 579.3527 C31 H46 Cl N9 - 506.2649@6.811175 6.811175 (505.2574, 1436.2009)(506.26044, 719.335) 9 506.2649 506.2649@6.811175 - Chaulmoogric acid - 6.811256 6.811256 C08282 Chaulmoogric acid [ C18 H32 O2, mfg=84.06, db=84.00, overall=84.03, CAS ID=29106-32-9, KEGG ID=C08282, METLIN ID=66882 ] 29106-32-9 (279.23297, 6091.1074)(280.23636, 1385.8287) 34 280.2402 Chaulmoogric acid - 6.811256 - 1579.9982@6.817004 6.817004 (1578.9911, 2495.1262)(1579.9951, 2473.523)(1580.9989, 1380.3854)(1582.0039, 828.77) 21 1579.9982 1579.9982@6.817004 - C29 H43 N7 O4 6.8159766 [ C29 H43 N7 O4, mfg=78.48, overall=78.48 ] (1141.6512, 545.28)(552.3299, 3285.5776)(553.33307, 1077.5923) 30 553.3371 C29 H43 N7 O4 - 1119.7032@6.8189683 6.8189683 (1118.6965, 1462.9176)(1119.7003, 945.1036) 12 1119.7032 1119.7032@6.8189683 - 677.3121@6.8192344 6.8192344 (676.30493, 5270.498)(677.3078, 2126.5667) 5 677.3121 677.3121@6.8192344 - 1196.6417@6.818851 6.818851 (1195.6349, 2178.1118)(1196.6384, 1306.6204)(1197.6433, 762.149) 27 1196.6417 1196.6417@6.818851 - 1060.6685@6.821821 6.821821 (1059.6611, 27668.178)(1060.6643, 15752.831)(1061.6685, 6166.7964)(1062.6732, 1912.0776)(1063.6873, 773.08) 37 1060.6685 1060.6685@6.821821 - 1128.6552@6.8200345 6.8200345 (1127.6483, 5277.211)(1128.6515, 3156.851)(1129.6562, 1392.2151)(1130.6556, 351.29) 37 1128.6552 1128.6552@6.8200345 - 1555.9978@6.8263035 6.8263035 (1554.9911, 3586.2666)(1555.9943, 3026.8535)(1556.9979, 1610.0784)(1558.0022, 630.2767) 34 1555.9978 1555.9978@6.8263035 - 79.9665@6.8291197 6.8291197 (78.9592, 4926.2383) 20 79.9665 79.9665@6.8291197 - C22 H52 N10 O7 S 6.8308134 [ C22 H52 N10 O7 S, mfg=94.52, overall=94.52 ] (599.3669, 5869.444)(600.3695, 1942.3281)(601.36993, 705.7033) 35 600.3746 C22 H52 N10 O7 S - 614.3898@6.7800097 6.7800097 (613.3818, 1633.015)(614.3768, 851.96204) 6 614.3898 614.3898@6.7800097 - C26 H30 N10 6.8340206 [ C26 H30 N10, mfg=75.80, overall=75.80 ] (481.25723, 2401.3203)(482.25958, 871.8669) 27 482.2641 C26 H30 N10 - LysoPE(0:0/18:0) - 6.834247 6.834247 LysoPE(0:0/18:0) [ C23 H48 N O7 P, db=99.54, overall=49.77, HMP ID=HMDB11129, METLIN ID=61992 ] (480.30917, 192810.55)(481.3124, 49150.18)(482.31473, 8789.109)(483.31772, 1111.9465) 37 481.3164 LysoPE(0:0/18:0) - 6.834247 HMDB11129 - C29 H49 O9 - 6.834246 6.834246 [ C29 H49 O9, mfg=96.46, overall=96.46 ] (540.33014, 1154332.5)(541.3339, 315932.3)(542.33594, 61927.676)(543.3385, 9348.233)(544.34106, 1176.0768) 37 541.3375 C29 H49 O9 - 6.834246 - 1095.7058@6.834272 6.834272 (1094.6975, 1525.3232)(1095.7002, 1001.8311) 19 1095.7058 1095.7058@6.834272 - 1036.669@6.8356004 6.8356004 (1035.6614, 48979.266)(1036.6644, 26861.668)(1037.6677, 8856.565)(1038.6703, 2205.1826)(1039.673, 415.99667) 37 1036.669 1036.669@6.8356004 - 1163.6917@6.8398123 6.8398123 (1162.6841, 1117.8611)(1163.6865, 887.1786) 9 1163.6917 1163.6917@6.8398123 - 1531.9987@6.8370094 6.8370094 (1530.9911, 5380.1724)(1531.9948, 4465.5757)(1532.9977, 2106.4333)(1533.9998, 741.9573) 35 1531.9987 1531.9987@6.8370094 - C30 H41 N7 O4 6.832458 [ C30 H41 N7 O4, mfg=77.72, overall=77.72 ] (598.28864, 1079.0376)(562.3142, 4892.1963)(563.31744, 1653.7385) 31 563.3216 C30 H41 N7 O4 - 668.3619@6.836157 6.836157 (667.3544, 1713.9425)(668.3581, 784.3934) 8 668.3619 668.3619@6.836157 - 531.3083@6.841185 6.841185 (530.30096, 2143.9817)(531.30396, 788.6673)(532.2997, 862.05) 21 531.3083 531.3083@6.841185 - 626.3898@6.841 6.841 (625.3825, 1340.55)(626.3783, 817.39) 1 626.3898 626.3898@6.841 - Palmitic acid - 6.8347077 6.8347077 C00249 Palmitic acid [ C16 H32 O2, mfg=84.45, db=84.41, overall=84.43, CAS ID=57-10-3, Lipid ID=LMFA01010001, KEGG ID=C00249, HMP ID=HMDB00220, METLIN ID=187 ] 57-10-3 (255.23294, 11151.449)(256.23654, 2296.3535) 36 256.2403 Palmitic acid - 6.8347077 HMDB00220 - LMFA01010001 1599.9854@6.8399086 6.8399086 (1634.9573, 6227.36)(1635.9612, 2336.45)(1598.9781, 2515.9822)(1599.9818, 2100.45)(1600.9847, 1106.0328) 34 1599.9854 1599.9854@6.8399086 - 1104.6555@6.8409286 6.8409286 (1103.6483, 10242.878)(1104.6519, 5904.844)(1105.6545, 2075.4058)(1106.6578, 419.42737) 37 1104.6555 1104.6555@6.8409286 - 131.0584@6.8496118 6.8496118 (130.05103, 4006.1833)(131.04846, 978.4625) 15 131.0584 131.0584@6.8496118 - C27 H49 N2 O13 6.843804 [ C27 H49 N2 O13, mfg=97.48, overall=97.48 ] (608.31714, 24117.389)(609.3207, 7108.594)(610.3236, 1709.8027) 36 609.3246 C27 H49 N2 O13 - 1172.6425@6.84542 6.84542 (1171.6354, 4926.199)(1172.6387, 2833.4485)(1173.6415, 1115.2772) 37 1172.6425 1172.6425@6.84542 - 1240.6292@6.8510303 6.8510303 (1239.6221, 2225.857)(1240.6254, 1347.0997)(1241.629, 630.32495) 27 1240.6292 1240.6292@6.8510303 - 1034.6539@6.8542356 6.8542356 (1033.6453, 1889.5903)(1034.6486, 1157.696) 25 1034.6539 1034.6539@6.8542356 - C28 H47 N5 O14 6.8550935 [ C28 H47 N5 O14, mfg=98.58, overall=98.58 ] (676.3046, 9105.968)(677.3083, 2887.3213)(678.311, 818.47833) 36 677.3119 C28 H47 N5 O14 - 119.0582@6.7589984 6.7589984 (118.05088, 14079.884) 25 119.0582 119.0582@6.7589984 - C26 H37 N7 O2 - 6.8641343 6.8641343 [ C26 H37 N7 O2, mfg=80.82, overall=40.41 ] (478.29312, 5135.446)(479.29648, 1431.7675) 36 479.3004 C26 H37 N7 O2 - 6.8641343 - C25 H31 N25 O4 6.859631 [ C25 H31 N25 O4, mfg=75.05, overall=75.05 ] (744.2918, 4193.6733)(745.2957, 1462.6781) 37 745.2993 C25 H31 N25 O4 - PS(19:0/0:0) 6.8642173 PS(19:0/0:0) [ C25 H50 N O9 P, db=78.90, overall=39.45, Lipid ID=LMGP03050028, METLIN ID=78855 ] (538.31433, 27602.172)(539.31775, 7760.175) 37 539.3217 PS(19:0/0:0) - LMGP03050028 813.2865@6.863905 6.863905 (812.2791, 2151.1516)(813.2818, 865.7021) 31 813.2865 813.2865@6.863905 - Chymostatin 6.8710823 C11308 Chymostatin [ C31 H41 N7 O6, mfg=68.21, db=67.97, overall=68.09, CAS ID=9076-44-2, KEGG ID=C11308, METLIN ID=68979 ] 9076-44-2 (606.30225, 2346.4126)(607.30536, 862.2006) 25 607.3101 Chymostatin - C28 H47 O9 6.877946 [ C28 H47 O9, mfg=93.25, overall=93.25 ] (526.3143, 7915.221)(527.3176, 2251.8726)(528.3189, 814.6033) 37 527.3215 C28 H47 O9 - C25 H55 N5 O9 S3 6.894857 [ C25 H55 N5 O9 S3, mfg=83.13, overall=83.13 ] (664.30707, 6954.7603)(665.3108, 2421.474)(666.31793, 1516.5409) 24 665.3142 C25 H55 N5 O9 S3 - C24 H49 N6 O9 S 6.894316 [ C24 H49 N6 O9 S, mfg=89.29, overall=89.29 ] (596.3198, 55253.984)(597.3232, 17292.432)(598.33057, 7175.195)(599.3366, 2010.0549)(600.34, 663.07336) 31 597.327 C24 H49 N6 O9 S - C28 H39 N7 O4 6.8931894 [ C28 H39 N7 O4, mfg=78.82, overall=39.41 ] (536.2985, 5057.7666)(537.3016, 1654.4047)(518.2881, 3483.7495)(519.29224, 1461.9292)(520.3006, 815.4067) 21 537.3061 C28 H39 N7 O4 - C31 H51 N5 O11 S2 6.8961835 [ C31 H51 N5 O11 S2, mfg=80.39, overall=80.39 ] (732.2941, 3892.57)(733.2978, 1437.0701)(734.3047, 957.9457) 22 733.3015 C31 H51 N5 O11 S2 - 801.2891@6.897491 6.897491 (800.2815, 2727.496)(801.28485, 1188.8708)(802.2918, 695.76) 13 801.2891 801.2891@6.897491 - 75.0322@6.8280315 6.8280315 (74.0248, 3668.7402) 4 75.0322 75.0322@6.8280315 - C29 H41 N14 6.90915 [ C29 H41 N14, mfg=77.06, overall=77.06 ] (584.35596, 2468.3938)(585.3591, 948.084) 33 585.3636 C29 H41 N14 - C32 H50 Cl N6 6.9134626 [ C32 H50 Cl N6, mfg=71.24, overall=71.24 ] (552.3662, 3165.4658)(553.36975, 1088.5007)(554.38104, 1631.9927)(555.3845, 756.09) 32 553.3735 C32 H50 Cl N6 - C26 H39 N7 O4 6.9254694 [ C26 H39 N7 O4, mfg=80.18, overall=80.18 ] (512.29865, 6213.873)(513.30206, 1757.9021) 36 513.3059 C26 H39 N7 O4 - 542.3412@6.934 6.934 (541.3339, 1090.53) 1 542.3412 542.3412@6.934 - 579.3163@6.954524 6.954524 (578.30896, 2963.061)(579.31244, 1099.7728) 10 579.3163 579.3163@6.954524 - C37 H63 O8 S2 6.957199 [ C37 H63 O8 S2, mfg=88.36, overall=88.36 ] (698.3878, 3803.6216)(699.3908, 1532.8936)(700.3942, 807.0833) 20 699.3949 C37 H63 O8 S2 - 605.3323@6.964858 6.964858 (604.32477, 2016.6881)(605.3272, 831.7001)(606.33905, 878.80664) 10 605.3323 605.3323@6.964858 - 581.3319@6.988069 6.988069 (580.32446, 5411.4395)(581.3276, 2025.9965)(582.3376, 1348.815) 16 581.3319 581.3319@6.988069 - C29 H51 O8 6.973521 [ C29 H51 O8, mfg=92.23, overall=92.23 ] (526.3506, 6537.008)(527.354, 1906.7689)(528.35596, 725.3075) 37 527.3578 C29 H51 O8 - C27 H37 N14 6.9937944 [ C27 H37 N14, mfg=77.55, overall=77.55 ] (556.3245, 2803.9268)(557.3279, 1034.4388) 26 557.3317 C27 H37 N14 - C24 H48 Cl N8 O4 S 7.030914 [ C24 H48 Cl N8 O4 S, mfg=69.33, overall=69.33 ] (578.309, 6422.0386)(579.3127, 2315.7305)(580.3236, 3299.51) 29 579.3162 C24 H48 Cl N8 O4 S - 595.3109@7.0693808 7.0693808 (630.2804, 827.28)(594.3041, 3041.135)(595.30774, 1179.0475)(596.3175, 1141.49) 20 595.3109 595.3109@7.0693808 - C32 H53 O5 S2 7.069638 [ C32 H53 O5 S2, mfg=88.96, overall=88.96 ] (580.3248, 11666.33)(581.3279, 4089.458)(582.33704, 2060.2878)(583.3408, 645.57495) 26 581.3317 C32 H53 O5 S2 - 649.3194@7.068258 7.068258 (648.3118, 1758.4913)(649.31494, 840.52747) 7 649.3194 649.3194@7.068258 - 597.3268@7.199825 7.199825 (596.3195, 4679.4697)(597.3229, 1990.9386)(598.32947, 764.9634) 17 597.3268 597.3268@7.199825 - 350.0343@7.159829 7.159829 (349.02615, 1411.645) 2 350.0343 350.0343@7.159829 - 168.0513@7.1782556 7.1782556 (371.0709, 816.34)(203.0208, 1872.8351)(167.04399, 2830.0356)(168.0408, 587.21) 16 168.0513 168.0513@7.1782556 - 331.0309@7.1772046 7.1772046 (330.02386, 1311.5499) 4 331.0309 331.0309@7.1772046 - 550.1577@7.177972 7.177972 (549.1504, 2093.3013) 8 550.1577 550.1577@7.177972 - 562.1141@7.1726675 7.1726675 (561.1065, 1154.972) 5 562.1141 562.1141@7.1726675 - 286.9969@7.1744676 7.1744676 (285.98978, 2499.7803)(286.9898, 862.62) 6 286.9969 286.9969@7.1744676 - 482.171@7.1792035 7.1792035 (481.16336, 3109.2227)(482.1667, 854.7801) 22 482.171 482.171@7.1792035 - C15 H16 N4 O S 7.1735654 [ C15 H16 N4 O S, mfg=76.49, overall=76.49 ] (299.09726, 4177.326)(300.10046, 825.16003) 18 300.1047 C15 H16 N4 O S - C11 H9 N3 O S 7.1781178 [ C11 H9 N3 O S, mfg=77.68, overall=77.68 ] (230.03961, 8352.141)(231.04265, 961.50244) 34 231.0469 C11 H9 N3 O S - 494.1261@7.177028 7.177028 (493.11932, 1947.8536)(494.1224, 839.55)(495.115, 1373.06) 11 494.1261 494.1261@7.177028 - C9 H20 N3 O9 7.17793 [ C9 H20 N3 O9, mfg=98.61, overall=98.61 ] (313.11288, 26861.898)(314.1159, 3526.49)(315.11746, 930.08264) 37 314.1201 C9 H20 N3 O9 - D-Glutamine 7.177983 C00819 D-Glutamine [ C5 H10 N2 O3, mfg=99.46, db=99.46, overall=99.46, CAS ID=5959-95-5, KEGG ID=C00819, METLIN ID=63630 ] 5959-95-5 (291.1318, 891.19)(145.06197, 76646.664)(146.06523, 4724.9204)(147.06651, 978.9899)(127.051315, 8024.323) 37 146.0693 D-Glutamine - 398.0111@7.181029 7.181029 (397.004, 1588.026) 5 398.0111 398.0111@7.181029 - C14 H14 N3 S3 7.177033 [ C14 H14 N3 S3, mfg=89.55, overall=89.55 ] (319.02695, 4698.518)(320.02887, 1081.4849)(321.0266, 787.38165) 32 320.0339 C14 H14 N3 S3 - 382.1073@7.178846 7.178846 (381.0999, 2905.7075)(382.10345, 678.036) 20 382.1073 382.1073@7.178846 - 231.0469@7.216896 7.216896 (230.04045, 6247.8247)(231.0426, 799.97) 2 231.0469 231.0469@7.216896 - 299.1214@7.3029323 7.3029323 (298.11337, 1506.14) 6 299.1214 299.1214@7.3029323 - 7-Hydroxydoxazosin 7.305836 7-Hydroxydoxazosin [ C22 H23 N5 O5, mfg=73.73, db=73.59, overall=73.66, CAS ID=102932-25-2, METLIN ID=2456 ] 102932-25-2 (436.16464, 3836.4634)(437.16626, 1064.895) 14 437.1715 7-Hydroxydoxazosin - D-Alanine 7.307549 C00133 D-Alanine [ C3 H7 N O2, mfg=71.04, db=71.03, overall=71.03, CAS ID=338-69-2, KEGG ID=C00133, HMP ID=HMDB01310, METLIN ID=58035 ] 338-69-2 (88.040535, 8421.379)(89.043106, 1003.694) 35 89.0479 D-Alanine HMDB01310 - C12 H10 N O S 7.3083963 [ C12 H10 N O S, mfg=58.74, overall=58.74 ] (215.03995, 3371.259)(216.0438, 908.36) 19 216.0471 C12 H10 N O S - C7 H18 N5 O7 7.307135 [ C7 H18 N5 O7, mfg=89.08, overall=89.08 ] (567.2284, 1231.6799)(283.1136, 13809.559)(284.11478, 1904.3297)(285.1184, 916.03) 34 284.121 C7 H18 N5 O7 - C13 H11 S 7.3081794 [ C13 H11 S, mfg=72.74, overall=72.74 ] (198.04967, 5209.361)(199.05322, 711.565) 30 199.057 C13 H11 S - 131.0692@7.306567 7.306567 (130.06216, 1642.4241)(112.051315, 1138.072) 10 131.0692 131.0692@7.306567 - 613.3212@7.421181 7.421181 (612.31396, 1624.56)(613.3155, 694.32) 2 613.3212 613.3212@7.421181 - 631.3323@7.4206624 7.4206624 (630.325, 6506.8975)(631.3284, 2257.0583)(632.3306, 969.43604) 14 631.3323 631.3323@7.4206624 - 613.3222@7.4625278 7.4625278 (612.31464, 2951.0024)(613.3181, 1144.5608)(614.3219, 636.17) 16 613.3222 613.3222@7.4625278 - 1066.9327@7.536 7.536 (1065.9254, 11235.58)(1066.927, 3475.8)(1067.9271, 1727.65) 1 1066.9327 1066.9327@7.536 - 1113.9938@7.537 7.537 (1112.9865, 28314.73)(1113.989, 5923.44)(1114.993, 1893.03) 1 1113.9938 1113.9938@7.537 - 264.1046@7.664951 7.664951 (263.09735, 2425.333)(264.101, 721.68) 13 264.1046 264.1046@7.664951 - 457.2068@7.6714206 7.6714206 (456.19962, 7875.356)(457.20334, 1909.526)(458.20557, 1117.425) 19 457.2068 457.2068@7.6714206 - 513.2329@7.7091947 7.7091947 (512.2257, 2668.8198)(513.2291, 1037.055) 9 513.2329 513.2329@7.7091947 - C31 H51 O12 7.750624 [ C31 H51 O12, mfg=93.55, overall=93.55 ] (614.33014, 7054.172)(615.3331, 2560.6807)(616.3365, 952.2888) 28 615.3376 C31 H51 O12 - 207.1105@7.839307 7.839307 (206.10347, 2236.1821) 15 207.1105 207.1105@7.839307 - 427.1597@8.072915 8.072915 (426.15298, 1555.4233) 3 427.1597 427.1597@8.072915 - 174.1118@8.758603 8.758603 (173.10478, 2174.4167) 6 174.1118 174.1118@8.758603 - 11-Deoxytetrodotoxin 9.131393 C20026 11-Deoxytetrodotoxin [ C11 H17 N3 O7, mfg=75.67, db=75.63, overall=75.65, CAS ID=113564-23-1, KEGG ID=C20026, METLIN ID=73511 ] 113564-23-1 (302.1008, 5599.4707)(303.10437, 908.4165) 34 303.1081 11-Deoxytetrodotoxin - Cytidine - 9.126549 9.126549 C00475 Cytidine [ C9 H13 N3 O5, mfg=71.60, db=71.60, overall=71.60, CAS ID=65-46-3, KEGG ID=C00475, HMP ID=HMDB00089, METLIN ID=3376 ] 65-46-3 (242.07994, 4964.968)(243.08275, 751.6667) 34 243.0875 Cytidine - 9.126549 HMDB00089 - 1041.0444@11.214 11.214 (1040.0371, 20807.46)(1041.0406, 6091.92)(1042.0446, 1169.54) 1 1041.0444 1041.0444@11.214 - 207.9799@13.395 13.395 (206.9726, 14330.39)(207.9759, 1146.14) 1 207.9799 207.9799@13.395 - 183.9617@13.405 13.405 (182.9545, 1517.41) 1 183.9617 183.9617@13.405 - 528.1582@0.6925085 0.6925085 (527.15063, 1723.05) 2 528.1582 528.1582@0.6925085 - 109.9979@0.7018632 0.7018632 (108.99062, 5810.235) 11 109.9979 109.9979@0.7018632 - C4 H4 N2 O4 S 0.7012867 [ C4 H4 N2 O4 S, mfg=74.87, overall=37.43 ] (174.98251, 61853.496)(175.98584, 2774.7983) 27 175.9899 C4 H4 N2 O4 S - 237.9871@0.7010735 0.7010735 (236.97972, 2546.547) 7 237.9871 237.9871@0.7010735 - 397.1529@0.7008907 0.7008907 (396.146, 2176.0867)(397.1556, 979.50336) 3 397.1529 397.1529@0.7008907 - 201.0275@0.721735 0.721735 (200.02014, 4344.4546)(201.0232, 1025.59) 12 201.0275 201.0275@0.721735 - 283.7998@0.7224263 0.7224263 (282.79266, 11408.474) 7 283.7998 283.7998@0.7224263 - 313.0621@0.72465974 0.72465974 (312.05457, 5800.888)(313.05865, 2073.756)(314.05597, 1161.0901) 12 313.0621 313.0621@0.72465974 - 124.0526@0.7807761 0.7807761 (123.04533, 3429.59)(124.0459, 657.905) 3 124.0526 124.0526@0.7807761 - 155.0001@0.73137444 0.73137444 (153.9928, 3404.62) 1 155.0001 155.0001@0.73137444 - C8 H12 S3 0.7414101 [ C8 H12 S3, mfg=93.12, overall=93.12 ] (203.00204, 12150.708)(204.00465, 1686.9049)(204.99745, 1877.1001) 18 204.0092 C8 H12 S3 - 558.2059@0.73178935 0.73178935 (557.19727, 1893.365)(558.2015, 817.78) 2 558.2059 558.2059@0.73178935 - 536.2235@0.7336577 0.7336577 (535.21606, 3144.9478)(536.2198, 864.1867)(537.2147, 1711.505) 4 536.2235 536.2235@0.7336577 - 177.0097@0.7342028 0.7342028 (176.00226, 4430.9595)(177.0127, 859.15) 12 177.0097 177.0097@0.7342028 - 336.0298@0.7594993 0.7594993 (335.02216, 4629.18)(336.0262, 1602.8401) 15 336.0298 336.0298@0.7594993 - 214.0646@0.74794483 0.74794483 (213.05762, 3413.8477) 4 214.0646 214.0646@0.74794483 - 221.9492@0.7395062 0.7395062 (220.9415, 3692.7427) 4 221.9492 221.9492@0.7395062 - 278.0265@0.73937947 0.73937947 (277.0193, 1822.65) 1 278.0265 278.0265@0.73937947 - 359.9618@0.738323 0.738323 (358.95505, 2262.0266)(359.9627, 802.08496) 6 359.9618 359.9618@0.738323 - 122.0371@0.74235284 0.74235284 (121.02974, 6083.721)(122.02778, 1158.595) 10 122.0371 122.0371@0.74235284 - 254.0939@0.74438256 0.74438256 (253.0866, 987.32) 1 254.0939 254.0939@0.74438256 - 530.1738@0.7462732 0.7462732 (529.1666, 2371.4133) 3 530.1738 530.1738@0.7462732 - 508.1928@0.7484197 0.7484197 (507.1851, 3529.5352)(508.18842, 1212.6499)(509.182, 2142.335) 6 508.1928 508.1928@0.7484197 - 428.2352@0.74838513 0.74838513 (427.2279, 2080.62) 1 428.2352 428.2352@0.74838513 - 442.6938@0.75380075 0.75380075 (441.68762, 1999.495) 2 442.6938 442.6938@0.75380075 - 370.1807@0.750595 0.750595 (369.1731, 1256.76) 2 370.1807 370.1807@0.750595 - 127.9122@0.7459996 0.7459996 (126.9048, 23414.049) 17 127.9122 127.9122@0.7459996 - 277.8064@0.7523876 0.7523876 (276.7991, 1032.86) 1 277.8064 277.8064@0.7523876 - 361.728@0.75223684 0.75223684 (722.446, 1553.77)(360.72052, 58219.727)(361.72284, 1983.635)(362.71844, 59970.5)(363.72046, 1769.8701)(364.7164, 20612.635)(365.7186, 821.03)(366.7121, 1042.98) 2 361.728 361.728@0.75223684 - 550.659@0.7531813 0.7531813 (549.65155, 3147.9797)(550.6521, 947.53) 6 550.659 550.659@0.7531813 - 314.8458@0.7568027 0.7568027 (313.83862, 2385.005) 2 314.8458 314.8458@0.7568027 - 300.1383@0.7627777 0.7627777 (299.13113, 7110.6904)(300.1344, 1694.435) 15 300.1383 300.1383@0.7627777 - 594.7985@0.7621935 0.7621935 (593.7915, 1587.16) 3 594.7985 594.7985@0.7621935 - 573.7202@0.7642463 0.7642463 (572.7136, 3005.7668) 6 573.7202 573.7202@0.7642463 - 596.797@0.7653959 0.7653959 (595.7897, 1592.01) 1 596.797 596.797@0.7653959 - 279.9233@0.7655168 0.7655168 (278.91647, 2054.6765) 6 279.9233 279.9233@0.7655168 - 285.8153@0.76974076 0.76974076 (284.80814, 7571.144) 7 285.8153 285.8153@0.76974076 - 283.8176@0.77722275 0.77722275 (566.6283, 2472.7112)(282.81018, 27585.395)(283.81335, 1187.2139)(284.80826, 18626.459)(285.811, 833.4225)(286.8052, 964.0467) 20 283.8176 283.8176@0.77722275 - 184.8935@0.77144104 0.77144104 (183.88603, 1915.1299) 10 184.8935 184.8935@0.77144104 - 268.979@0.771636 0.771636 (267.97266, 3216.2932) 6 268.979 268.979@0.771636 - 203.8911@0.77025735 0.77025735 (202.8839, 10913.942)(203.87938, 884.1916)(204.88124, 1056.1649) 26 203.8911 203.8911@0.77025735 - 398.0104@0.79977447 0.79977447 (397.0029, 26635.354)(398.0061, 4698.5645)(399.00073, 3593.5942)(400.00577, 934.3833) 9 398.0104 398.0104@0.79977447 - 108.0577@0.7748123 0.7748123 (107.05029, 18229.41)(108.05249, 1555.0247) 20 108.0577 108.0577@0.7748123 - 207.8619@0.77925205 0.77925205 (206.85478, 4153.279)(207.8558, 884.47)(208.8519, 3277.95) 8 207.8619 207.8619@0.77925205 - 421.0862@0.8108876 0.8108876 (420.07898, 3341.065)(421.0814, 826.95) 2 421.0862 421.0862@0.8108876 - 402.1712@0.77640295 0.77640295 (401.1639, 930.94) 1 402.1712 402.1712@0.77640295 - 325.8483@0.78211164 0.78211164 (324.84076, 11449.651)(325.84125, 1701.03)(326.83746, 2233.6191) 20 325.8483 325.8483@0.78211164 - 374.9475@0.7913941 0.7913941 (373.9401, 7122.9653)(374.94202, 2246.163)(375.93933, 1729.4674) 15 374.9475 374.9475@0.7913941 - 267.8339@0.77881193 0.77881193 (266.82678, 2172.22) 4 267.8339 267.8339@0.77881193 - 486.0995@0.7792269 0.7792269 (485.09195, 2778.3157)(486.0951, 878.625) 7 486.0995 486.0995@0.7792269 - 423.005@0.7897406 0.7897406 (421.99805, 7843.1797)(422.99854, 2282.0684)(423.99698, 1552.306) 12 423.005 423.005@0.7897406 - 302.8418@0.7934824 0.7934824 (301.8345, 2084.985) 8 302.8418 302.8418@0.7934824 - 228.9137@0.86141765 0.86141765 (227.90611, 3442.144)(228.90852, 1233.81)(229.9031, 1012.74) 13 228.9137 228.9137@0.86141765 - 964.1359@0.803717 0.803717 (963.12726, 1885.362)(964.13007, 846.12665)(965.1284, 813.905) 5 964.1359 964.1359@0.803717 - 158.9082@0.8229158 0.8229158 (157.9003, 13416.773)(158.9005, 745.04) 3 158.9082 158.9082@0.8229158 - 292.9662@0.7983095 0.7983095 (291.9595, 6035.9517)(292.96594, 2255.7366)(293.9575, 1369.2367) 11 292.9662 292.9662@0.7983095 - 497.0053@0.79952836 0.79952836 (531.9717, 1173.26)(495.99786, 3835.4001)(497.0021, 1294.36) 2 497.0053 497.0053@0.79952836 - 941.0582@0.805437 0.805437 (940.05145, 2144.2034)(941.05396, 937.6975) 6 941.0582 941.0582@0.805437 - 211.993@0.8084238 0.8084238 (210.9858, 918.72) 1 211.993 211.993@0.8084238 - 366.0796@0.82161736 0.82161736 (365.0709, 3557.46)(366.0741, 1274.19)(367.0746, 652.38) 2 366.0796 366.0796@0.82161736 - C16 H33 Cl N O3 0.817886 [ C16 H33 Cl N O3, mfg=74.16, overall=74.16 ] (321.21033, 4419.13)(322.21347, 1250.1125)(323.1954, 1602.62) 19 322.2175 C16 H33 Cl N O3 - 679.3203@0.8234722 0.8234722 (678.3131, 2630.1118)(679.3162, 1219.14) 6 679.3203 679.3203@0.8234722 - 290.9693@0.826096 0.826096 (289.96213, 3096.9065)(290.9658, 926.22) 6 290.9693 290.9693@0.826096 - 310.1815@0.82518375 0.82518375 (309.17413, 7883.08)(310.17737, 1426.2241)(311.1685, 5758.745) 26 310.1815 310.1815@0.82518375 - 467.1041@0.83028024 0.83028024 (466.09653, 2793.3782)(467.0989, 1337.2876) 6 467.1041 467.1041@0.83028024 - 201.0687@0.82985556 0.82985556 (200.06136, 5892.3574) 19 201.0687 201.0687@0.82985556 - 732.466@0.83114845 0.83114845 (731.4584, 3870.0188)(732.46265, 2716.62)(733.45953, 1827.145) 8 732.466 732.466@0.83114845 - 516.0929@0.83407116 0.83407116 (515.0858, 3291.4941)(516.0897, 2142.84) 5 516.0929 516.0929@0.83407116 - 450.3008@0.830802 0.830802 (449.29333, 1837.5276) 8 450.3008 450.3008@0.830802 - 721.2318@0.83403575 0.83403575 (720.225, 1455.85)(721.2284, 849.3057) 10 721.2318 721.2318@0.83403575 - 83.9615@0.8359968 0.8359968 (118.9292, 869.71)(82.9542, 5741.934) 5 83.9615 83.9615@0.8359968 - 354.2072@0.85044414 0.85044414 (353.20035, 6750.003)(354.2037, 1441.5264)(355.1992, 1001.63) 17 354.2072 354.2072@0.85044414 - 210.0922@0.8505806 0.8505806 (209.08517, 2959.9077) 10 210.0922 210.0922@0.8505806 - 319.987@0.86213166 0.86213166 (318.9797, 6159.165)(319.9838, 776.2) 14 319.987 319.987@0.86213166 - 454.9346@0.8873073 0.8873073 (453.9274, 2615.363)(454.9294, 877.86816) 16 454.9346 454.9346@0.8873073 - 445.9813@0.8850404 0.8850404 (444.9743, 1655.34) 2 445.9813 445.9813@0.8850404 - 1050.0239@0.8878557 0.8878557 (1049.0166, 1864.6862)(1050.0193, 838.0128)(1051.0153, 825.60004) 8 1050.0239 1050.0239@0.8878557 - 265.9865@0.8866708 0.8866708 (264.9798, 2562.845) 2 265.9865 265.9865@0.8866708 - 804.0048@0.88716346 0.88716346 (802.99756, 1372.2333)(803.9972, 873.53) 3 804.0048 804.0048@0.88716346 - 1073.1006@0.88831705 0.88831705 (1072.0922, 2148.3613)(1073.0944, 1140.215)(1074.0912, 924.9359) 8 1073.1006 1073.1006@0.88831705 - 278.082@0.8945434 0.8945434 (277.0747, 5610.6665)(278.078, 1038.912) 9 278.082 278.082@0.8945434 - 398.2335@0.8956427 0.8956427 (397.22604, 3662.0872)(398.22894, 1062.9001)(399.2283, 614.95) 12 398.2335 398.2335@0.8956427 - 724.3817@0.90171957 0.90171957 (723.37384, 2908.91)(724.3778, 1843.135) 4 724.3817 724.3817@0.90171957 - 437.9568@0.90448934 0.90448934 (436.9495, 1617.51) 1 437.9568 437.9568@0.90448934 - 205.9398@0.912827 0.912827 (204.93245, 3637.5898)(205.93835, 991.86) 2 205.9398 205.9398@0.912827 - 249.9005@0.9140958 0.9140958 (248.89365, 3758.5999) 7 249.9005 249.9005@0.9140958 - 266.9192@0.91413164 0.91413164 (265.91187, 3486.4539)(266.91318, 1121.4333) 10 266.9192 266.9192@0.91413164 - 116.9279@0.9145824 0.9145824 (115.92062, 11229.673) 18 116.9279 116.9279@0.9145824 - 241.9104@0.9147542 0.9147542 (240.90273, 2609.2468) 7 241.9104 241.9104@0.9147542 - C3 H3 Cl N3 S 0.9148558 [ C3 H3 Cl N3 S, mfg=47.29, overall=47.29 ] (146.96611, 9658.044) 23 147.9735 C3 H3 Cl N3 S - 596.1712@0.92789716 0.92789716 (595.1646, 1373.4559)(596.1681, 666.36) 5 596.1712 596.1712@0.92789716 - 453.9523@0.92640054 0.92640054 (452.94446, 1765.8125) 4 453.9523 453.9523@0.92640054 - C34 H62 N2 O3 S4 0.9776035 [ C34 H62 N2 O3 S4, mfg=77.80, overall=38.90 ] (673.35706, 4009.2415)(674.3601, 1972.9272)(675.3587, 1639.4316) 28 674.364 C34 H62 N2 O3 S4 - 1239.7769@0.99273396 0.99273396 (1238.7692, 2484.0432)(1239.7728, 2122.5535)(1240.7761, 995.155) 3 1239.7769 1239.7769@0.99273396 - 1192.7744@0.9965562 0.9965562 (1227.746, 939.62)(1228.75, 958.58)(1191.7631, 946.82)(1173.757, 4279.14)(1174.7606, 3293.21) 1 1192.7744 1192.7744@0.9965562 - 1190.7596@0.997557 0.997557 (1189.7524, 1318.96) 1 1190.7596 1190.7596@0.997557 - 970.6162@0.99744385 0.99744385 (969.6085, 1909.5442)(970.6121, 1380.0449)(971.6153, 618.98) 10 970.6162 970.6162@0.99744385 - 656.4296@1.002069 1.002069 (655.4218, 1696.8667)(656.425, 886.82404) 9 656.4296 656.4296@1.002069 - 1120.7184@1.0005592 1.0005592 (1119.711, 1369.07)(1120.7141, 1084.96) 1 1120.7184 1120.7184@1.0005592 - 123.983@1.0483508 1.0483508 (122.97568, 3312.3389) 11 123.983 123.983@1.0483508 - 1210.2153@1.011555 1.011555 (1209.2068, 2976.2202)(1210.2073, 2575.0178)(1211.206, 2143.4722) 10 1210.2153 1210.2153@1.011555 - 1064.1753@1.010652 1.010652 (1063.1685, 3315.8152)(1064.1681, 2153.664) 6 1064.1753 1064.1753@1.010652 - 1358.2498@1.0155008 1.0155008 (1357.2446, 2007.9059)(1358.2443, 1789.1941)(1359.2434, 1678.6859)(1360.2412, 1130.5967)(1361.2417, 779.565) 10 1358.2498 1358.2498@1.0155008 - 280.8754@1.0331 1.0331 (279.86835, 3556.9517)(280.87018, 860.495)(281.86615, 3375.9084)(282.86655, 716.77997) 11 280.8754 280.8754@1.0331 - 746.4396@1.0533882 1.0533882 (745.4313, 1233.742)(746.442, 948.15)(747.44, 1099.19)(727.4213, 1364.86)(728.4301, 758.25) 5 746.4396 746.4396@1.0533882 - 268.8581@1.041484 1.041484 (267.85046, 5524.487)(268.85217, 1074.8899) 6 268.8581 268.8581@1.041484 - 390.6755@1.0249805 1.0249805 (389.66827, 12174.486)(390.66785, 1062.6456)(391.66602, 11562.33)(392.6661, 870.42004)(393.6639, 3955.6562) 20 390.6755 390.6755@1.0249805 - 176.8785@1.033241 1.033241 (175.87125, 4434.4204) 23 176.8785 176.8785@1.033241 - 1434.2686@1.0262828 1.0262828 (1433.2614, 1462.0366)(1434.2618, 1073.92) 3 1434.2686 1434.2686@1.0262828 - 122.0368@1.0701185 1.0701185 (121.02963, 10815.22)(122.0314, 1715.92) 3 122.0368 122.0368@1.0701185 - 1002.9258@1.055329 1.055329 (1001.9181, 2591.536)(1002.922, 903.01) 5 1002.9258 1002.9258@1.055329 - 567.8593@1.030898 1.030898 (566.8517, 2451.8074)(567.8544, 947.23)(568.8485, 3695.4)(548.8428, 716.025) 4 567.8593 567.8593@1.030898 - 531.9013@1.0311124 1.0311124 (530.89307, 2692.645)(531.8968, 694.32) 2 531.9013 531.9013@1.0311124 - 553.8423@1.0324732 1.0324732 (552.8357, 2918.582)(553.8397, 898.52)(554.8327, 3619.22)(555.8374, 862.84) 5 553.8423 553.8423@1.0324732 - 693.0847@1.0330381 1.0330381 (692.078, 1472.6075)(693.07605, 916.785)(694.0761, 609.44) 4 693.0847 693.0847@1.0330381 - 521.8793@1.0324299 1.0324299 (520.87244, 2016.4202) 5 521.8793 521.8793@1.0324299 - 499.9368@1.0335476 1.0335476 (498.9292, 1803.51)(480.9194, 833.2) 2 499.9368 499.9368@1.0335476 - 519.8829@1.0329071 1.0329071 (518.875, 2395.4797) 6 519.8829 519.8829@1.0329071 - 517.8861@1.0349178 1.0349178 (516.87726, 1906.8066) 3 517.8861 517.8861@1.0349178 - 487.9195@1.034585 1.034585 (486.9122, 1807.98) 1 487.9195 487.9195@1.034585 - 551.8461@1.034585 1.034585 (550.8389, 1691.73) 1 551.8461 551.8461@1.034585 - 670.303@1.0586357 1.0586357 (669.29047, 1866.4)(670.3012, 1100.24)(651.2791, 1591.29)(652.2909, 767.97)(653.2836, 1422.23) 2 670.303 670.303@1.0586357 - 555.8401@1.0322478 1.0322478 (554.8335, 1828.236) 5 555.8401 555.8401@1.0322478 - 485.9223@1.0347766 1.0347766 (484.91568, 2504.94) 6 485.9223 485.9223@1.0347766 - 682.303@1.0511159 1.0511159 (681.29565, 86297.01)(682.29895, 32600.143)(683.3022, 8078.003)(684.3051, 1620.0708) 27 682.303 682.303@1.0511159 - 494.0776@1.0553662 1.0553662 (493.0702, 2340.785)(494.07367, 1138.3167)(495.0657, 1156.3) 16 494.0776 494.0776@1.0553662 - 699.293@1.0582078 1.0582078 (698.2879, 2176.52)(699.29126, 1116.839) 10 699.293 699.293@1.0582078 - D-Tryptophan 1.0612248 C00525 D-Tryptophan [ C11 H12 N2 O2, mfg=45.27, db=65.35, overall=55.31, CAS ID=153-94-6, KEGG ID=C00525, HMP ID=HMDB13609, METLIN ID=65364 ] 153-94-6 (239.06003, 10778.726)(240.06125, 2642.8892)(241.05862, 1793.4318) 21 240.0674 D-Tryptophan HMDB13609 - 448.3895@1.0572913 1.0572913 (447.3827, 2389.0776)(448.3859, 1154.66) 4 448.3895 448.3895@1.0572913 - 916.5376@1.0609379 1.0609379 (915.5307, 2093.4458)(916.5328, 1329.7644)(917.5451, 3326.254)(918.54834, 1902.7065)(919.5599, 1682.9) 7 916.5376 916.5376@1.0609379 - 576.9403@1.0616055 1.0616055 (575.93536, 8003.0586)(576.9375, 1942.6185)(577.941, 7240.027)(578.9443, 1682.4052)(579.94635, 3850.2517)(580.9512, 984.6)(581.94745, 1200.165) 6 576.9403 576.9403@1.0616055 - 113.9929@1.0616595 1.0616595 (112.985596, 26418.588)(113.98911, 905.84753) 19 113.9929 113.9929@1.0616595 - 940.5372@1.0598499 1.0598499 (939.5298, 2533.7058)(940.53326, 1569.2251)(941.5408, 1306.59) 7 940.5372 940.5372@1.0598499 - 537.0053@1.063721 1.063721 (536.0006, 2116.9324) 4 537.0053 537.0053@1.063721 - 948.4734@1.0636073 1.0636073 (947.4661, 718.89) 1 948.4734 948.4734@1.0636073 - 672.2755@1.0751947 1.0751947 (671.26904, 2712.1787)(672.2716, 1219.1666)(673.2758, 1425.6334)(674.2794, 553.3675)(675.2978, 1291.19) 16 672.2755 672.2755@1.0751947 - 358.2864@1.064018 1.064018 (357.2792, 4384.1943)(358.28293, 1346.5587) 14 358.2864 358.2864@1.064018 - 314.9421@1.0659837 1.0659837 (313.9346, 2992.3179) 5 314.9421 314.9421@1.0659837 - 334.2854@1.0661352 1.0661352 (333.2777, 1827.3601) 2 334.2854 334.2854@1.0661352 - 964.5375@1.0640533 1.0640533 (963.52924, 5903.109)(964.5332, 3982.3447)(965.54034, 2283.0522) 14 964.5375 964.5375@1.0640533 - 194.8575@1.0605874 1.0605874 (193.84991, 1258.8025) 4 194.8575 194.8575@1.0605874 - 300.9262@1.0756196 1.0756196 (299.9188, 4915.735)(300.9204, 1392.3501) 8 300.9262 300.9262@1.0756196 - 315.0882@1.0676105 1.0676105 (314.0809, 1133.98) 1 315.0882 315.0882@1.0676105 - 493.0878@1.0675802 1.0675802 (492.08066, 1928.97) 2 493.0878 493.0878@1.0675802 - 449.1193@1.0649195 1.0649195 (448.11066, 2520.1394)(449.11133, 1019.90717) 15 449.1193 449.1193@1.0649195 - 282.8736@1.127089 1.127089 (281.8664, 2812.63)(282.8679, 1126.95) 4 282.8736 282.8736@1.127089 - 428.1661@1.0713726 1.0713726 (427.1595, 3286.301)(428.16257, 1301.62)(429.15985, 1250.1975) 9 428.1661 428.1661@1.0713726 - 79.9262@1.0942066 1.0942066 (78.918976, 641357.44) 13 79.9262 79.9262@1.0942066 - 538.495@1.072564 1.072564 (537.48645, 1328.0801) 2 538.495 538.495@1.072564 - 489.0449@1.0748789 1.0748789 (488.039, 2619.0461)(489.0425, 814.66) 5 489.0449 489.0449@1.0748789 - 316.2401@1.0718946 1.0718946 (631.4706, 1944.7611)(632.4772, 981.44)(315.233, 4699.2417)(316.2366, 1373.7728) 9 316.2401 316.2401@1.0718946 - 487.0371@1.0746819 1.0746819 (486.03012, 2473.36)(487.0416, 1019.89)(488.0396, 3480.94)(489.0391, 1126.01) 6 487.0371 487.0371@1.0746819 - 657.4833@1.0726143 1.0726143 (656.4761, 3686.31)(657.4848, 1881.86)(658.4917, 1370.06) 1 657.4833 657.4833@1.0726143 - 746.4511@1.0721369 1.0721369 (745.4435, 2218.165)(746.44904, 1264.13)(747.4585, 1263.06) 2 746.4511 746.4511@1.0721369 - 678.4625@1.0746156 1.0746156 (677.45135, 5598.6753)(678.4543, 2733.77)(679.461, 1878.5133)(680.4761, 781.19) 4 678.4625 678.4625@1.0746156 - 398.3748@1.0741826 1.0741826 (397.3674, 1549.4933) 3 398.3748 398.3748@1.0741826 - 221.1537@1.070698 1.070698 (441.30045, 5005.0073)(442.30377, 1710.9706)(443.30862, 1113.3766)(220.14685, 2667.8289) 21 221.1537 221.1537@1.070698 - 444.254@1.0643992 1.0643992 (443.24597, 2229.755)(444.24802, 942.175)(445.2534, 782.53) 6 444.254 444.254@1.0643992 - 464.2088@1.0953746 1.0953746 (463.2055, 3266.835)(464.20953, 1295.7325)(465.2159, 542.63) 4 464.2088 464.2088@1.0953746 - 417.0828@1.0768255 1.0768255 (416.07187, 1256.9333)(417.0783, 882.12) 3 417.0828 417.0828@1.0768255 - 141.9936@1.0775367 1.0775367 (140.98651, 3035.5671)(122.975746, 6528.9243) 14 141.9936 141.9936@1.0775367 - 396.2274@1.0749538 1.0749538 (431.1947, 978.45)(395.22015, 16670.447)(396.22183, 4992.2603)(397.22916, 2942.1826)(398.2351, 1065.43) 10 396.2274 396.2274@1.0749538 - 447.2616@1.0741767 1.0741767 (446.25418, 2146.4116)(447.25525, 1232.78) 13 447.2616 447.2616@1.0741767 - 403.1643@1.074616 1.074616 (402.1571, 1726.83) 1 403.1643 403.1643@1.074616 - 662.3868@1.07756 1.07756 (661.38293, 1225.64)(662.3884, 699.215)(663.3804, 1064.02) 2 662.3868 662.3868@1.07756 - C18 H24 Cl 1.0681925 [ C18 H24 Cl, mfg=72.84, overall=72.84 ] (585.2781, 3444.4448)(586.2803, 1513.74)(587.27954, 3658.125)(588.2814, 1298.02)(589.27893, 1806.0701)(549.2966, 1019.31)(274.14615, 1868.755)(275.1545, 1114.16) 6 275.1542 C18 H24 Cl - 326.192@1.0837038 1.0837038 (361.16385, 1571.59)(325.18463, 55116.3)(326.1878, 11594.292)(327.1842, 3446.6875) 10 326.192 326.192@1.0837038 - 298.1605@1.0808719 1.0808719 (595.3154, 877.78)(297.1531, 22860.268)(298.15604, 4347.9683)(299.15353, 1573.2067) 6 298.1605 298.1605@1.0808719 - 606.0976@1.0772578 1.0772578 (605.08954, 1713.35) 3 606.0976 606.0976@1.0772578 - 471.2045@1.1164104 1.1164104 (506.179, 1433.71)(470.19772, 2459.6223)(471.20395, 1659.2867)(472.20074, 943.18) 26 471.2045 471.2045@1.1164104 - 610.4054@1.0939137 1.0939137 (645.3736, 1634.2633)(646.3685, 1310.76)(647.3785, 2372.07)(609.3988, 1706.4003)(610.4033, 952.38)(611.4091, 1365.35) 14 610.4054 610.4054@1.0939137 - 654.4633@1.0756167 1.0756167 (653.456, 1838.4)(654.4595, 1221.53) 1 654.4633 654.4633@1.0756167 - 485.2259@1.0999237 1.0999237 (484.2154, 1654.2839) 5 485.2259 485.2259@1.0999237 - 422.2328@1.0771501 1.0771501 (421.22525, 1855.6)(422.2248, 769.915)(423.2224, 1228.75) 2 422.2328 422.2328@1.0771501 - 515.1725@1.0767688 1.0767688 (514.16626, 2648.8955)(515.17206, 1563.2357)(516.17725, 1056.975) 9 515.1725 515.1725@1.0767688 - 582.4645@1.0775851 1.0775851 (581.457, 2084.4233)(582.45984, 1131.135)(583.4685, 1373.345) 3 582.4645 582.4645@1.0775851 - 401.156@1.0619807 1.0619807 (400.14893, 2450.6626)(401.1493, 1108.715)(402.1501, 1236.39) 8 401.156 401.156@1.0619807 - NVP-BEZ235 1.0749508 NVP-BEZ235 [ C30 H23 N5 O, db=62.38, overall=62.38, CAS ID=915019-65-7, METLIN ID=64764 ] 915019-65-7 (468.1819, 3496.171)(469.18375, 2089.9502)(470.19424, 1871.1635) 12 469.1882 NVP-BEZ235 - 485.0317@1.0771371 1.0771371 (484.024, 1749.9951) 2 485.0317 485.0317@1.0771371 - 352.2975@1.0740503 1.0740503 (351.28983, 3358.125)(352.2909, 1352.6183) 12 352.2975 352.2975@1.0740503 - 672.1318@1.0736679 1.0736679 (671.1249, 2357.7822)(672.12805, 1059.1267) 9 672.1318 672.1318@1.0736679 - 462.3682@1.0747367 1.0747367 (461.3617, 1577.3867) 3 462.3682 462.3682@1.0747367 - 240.1358@1.0792564 1.0792564 (239.12862, 4103.169)(240.13159, 1119.14) 8 240.1358 240.1358@1.0792564 - 640.3945@1.0775496 1.0775496 (639.3861, 1982.02)(640.3928, 1632.51)(641.4002, 1522.61) 2 640.3945 640.3945@1.0775496 - 491.1727@1.0778884 1.0778884 (490.1666, 1254.4166)(491.1692, 883.64) 3 491.1727 491.1727@1.0778884 - 529.1902@1.0776182 1.0776182 (528.1829, 2366.79)(529.1846, 1530.95) 1 529.1902 529.1902@1.0776182 - 384.3603@1.0776182 1.0776182 (383.353, 1186.3) 1 384.3603 384.3603@1.0776182 - 372.2274@1.0772704 1.0772704 (371.2193, 3054.4214)(372.22043, 1084.9651) 7 372.2274 372.2274@1.0772704 - 628.4474@1.0776505 1.0776505 (627.4386, 1613.6)(628.4439, 1396.12)(629.4542, 1929.6) 2 628.4474 628.4474@1.0776505 - 580.4467@1.0797647 1.0797647 (579.43933, 2270.4275)(580.4419, 1291.3049) 4 580.4467 580.4467@1.0797647 - 443.1668@1.0954795 1.0954795 (442.16382, 3105.7302)(443.16635, 2014.1301)(444.1663, 1236.96) 9 443.1668 443.1668@1.0954795 - Fusarin C 1.078372 C19243 Fusarin C [ C23 H29 N O7, mfg=35.35, db=35.95, overall=35.65, CAS ID=79748-81-5, KEGG ID=C19243, METLIN ID=72964 ] 79748-81-5 (466.16632, 2757.1177)(467.1717, 1672.9874) 16 467.1736 Fusarin C - 374.1755@1.0779154 1.0779154 (373.1663, 2315.9673)(374.1676, 1252.3267)(355.15796, 29992.938)(356.16074, 9344.428)(357.16443, 2656.2227) 7 374.1755 374.1755@1.0779154 - 552.4736@1.0746981 1.0746981 (551.466, 1953.5985)(552.46954, 1070.1766)(553.4771, 924.65)(533.454, 1698.505) 7 552.4736 552.4736@1.0746981 - 412.3546@1.0780631 1.0780631 (411.3471, 2343.0293)(412.3499, 921.9381) 14 412.3546 412.3546@1.0780631 - 318.1769@1.1410853 1.1410853 (353.1486, 4554.055)(354.1461, 3090.52)(317.17377, 1286.9325) 4 318.1769 318.1769@1.1410853 - 302.1775@1.1132504 1.1132504 (603.349, 1388.1066)(301.16943, 1732.605)(302.1743, 607.25)(303.1568, 2170.49) 6 302.1775 302.1775@1.1132504 - 632.3471@1.0796454 1.0796454 (631.33527, 2150.796)(632.3313, 987.12)(633.33514, 1685.8932) 5 632.3471 632.3471@1.0796454 - 636.3737@1.0790051 1.0790051 (635.3669, 2464.862)(636.3708, 1331.8066)(637.38165, 7371.6797)(638.3855, 2937.34)(639.388, 11804.11) 5 636.3737 636.3737@1.0790051 - 570.2821@1.078619 1.078619 (569.2748, 1347.93)(570.2825, 757.25) 1 570.2821 570.2821@1.078619 - 576.4188@1.0805132 1.0805132 (575.4117, 2837.5432)(576.4189, 1681.46)(577.4271, 2761.81)(578.4293, 969.66)(579.4389, 2963.14) 3 576.4188 576.4188@1.0805132 - 579.4913@1.0817199 1.0817199 (578.4839, 1628.17)(579.4905, 1322.6499) 4 579.4913 579.4913@1.0817199 - 384.3217@1.1001136 1.1001136 (383.31454, 1570.95) 2 384.3217 384.3217@1.1001136 - 550.409@1.0813047 1.0813047 (549.39935, 3570.0315)(550.40295, 1660.6034)(551.40753, 2690.66)(552.41156, 1110.5634)(553.42584, 1784.9166) 7 550.409 550.409@1.0813047 - 402.1604@1.0777225 1.0777225 (401.1519, 1916.1613)(402.15613, 1222.095)(403.1582, 2361.085)(404.1603, 748.23)(405.1741, 968.58) 7 402.1604 402.1604@1.0777225 - 514.2957@1.0780829 1.0780829 (513.2877, 1758.69) 2 514.2957 514.2957@1.0780829 - 348.2257@1.0806206 1.0806206 (347.2184, 1825.65) 1 348.2257 348.2257@1.0806206 - 481.1898@1.0771158 1.0771158 (480.18155, 1864.2567)(481.1898, 1220.75)(482.194, 1594.58) 6 481.1898 481.1898@1.0771158 - 526.4008@1.0828564 1.0828564 (525.39075, 2392.211)(526.3956, 1669.4551)(527.405, 3229.3567)(528.4104, 1164.09) 12 526.4008 526.4008@1.0828564 - Anhydrorhodovibrin 1.0995163 C15877 Anhydrorhodovibrin [ C41 H58 O, mfg=60.00, db=18.89, overall=39.45, Lipid ID=LMPR01070135, KEGG ID=C15877, METLIN ID=41390 ] (601.4249, 2106.03)(602.4305, 980.92)(603.439, 1551.32)(565.4456, 2292.4556)(566.4489, 974.13763)(567.4612, 2773.39)(547.4337, 1262.055)(548.4367, 591.57) 19 566.4527 Anhydrorhodovibrin - LMPR01070135 606.3209@1.0819167 1.0819167 (605.31165, 1888.9701)(606.31213, 820.44)(607.3211, 2125.39) 4 606.3209 606.3209@1.0819167 - 252.2084@1.0809928 1.0809928 (503.40894, 2448.6914)(504.413, 1142.786)(505.42227, 1052.84)(251.20134, 1824.8544) 9 252.2084 252.2084@1.0809928 - 530.4324@1.0823579 1.0823579 (565.3979, 662.13)(529.4251, 4305.4233)(530.4281, 1768.4468)(531.4385, 1648.052) 16 530.4324 530.4324@1.0823579 - 574.3991@1.0818802 1.0818802 (573.39343, 2260.98)(574.39795, 1346.5667) 5 574.3991 574.3991@1.0818802 - 4,7,10,13-Hexadecatetraenoic acid 1.0858262 4,7,10,13-Hexadecatetraenoic acid [ C16 H26 O2, mfg=56.11, db=56.09, overall=56.10, METLIN ID=35300 ] (499.37338, 2785.94)(500.37717, 1190.5819)(249.18443, 3011.54)(250.18944, 964.715) 16 250.1917 4,7,10,13-Hexadecatetraenoic acid - 476.3842@1.0816214 1.0816214 (475.377, 5329.26)(476.381, 1809.69)(477.3815, 2557.44) 1 476.3842 476.3842@1.0816214 - 450.369@1.0803707 1.0803707 (485.3421, 937.76)(449.36118, 4405.827)(450.36386, 1464.093)(451.3734, 1435.81) 10 450.369 450.369@1.0803707 - 548.3852@1.083597 1.083597 (583.35864, 1499.25)(547.37854, 3863.1453)(548.3819, 1684.9485) 14 548.3852 548.3852@1.083597 - 580.3102@1.0830309 1.0830309 (579.296, 2627.9126)(580.296, 1291.403)(581.3067, 3145.2014)(582.3143, 1384.3969)(583.3229, 3145.1902)(584.3285, 1444.24)(585.3401, 1593.44) 8 580.3102 580.3102@1.0830309 - 438.1449@1.0822853 1.0822853 (437.13577, 1407.6311)(438.1404, 900.68)(439.148, 17282.34) 8 438.1449 438.1449@1.0822853 - 480.3797@1.0758754 1.0758754 (515.3542, 1056.4)(479.37238, 2332.851)(480.37418, 1150.582)(481.3822, 1136.48)(461.3597, 1123.7301) 10 480.3797 480.3797@1.0758754 - 452.3486@1.0817302 1.0817302 (451.3413, 3043.5469)(452.34427, 1115.4559)(453.3487, 2210.6802)(454.35153, 767.1567)(455.3681, 853.49)(433.3311, 2297.97)(434.3339, 1029.85) 15 452.3486 452.3486@1.0817302 - 438.3672@1.0862161 1.0862161 (437.35986, 1903.62) 2 438.3672 438.3672@1.0862161 - 296.1624@1.0810908 1.0810908 (627.2962, 1545.9)(628.3159, 639.33)(295.15445, 3543.044)(296.15805, 1029.8674) 8 296.1624 296.1624@1.0810908 - 582.3183@1.0824711 1.0824711 (617.2911, 1313.76)(581.31464, 2255.4734)(582.30945, 1140.272)(583.3167, 2123.32)(584.3284, 833.23)(585.339, 1031.43) 6 582.3183 582.3183@1.0824711 - 428.2184@1.0830003 1.0830003 (427.21103, 4685.0366)(428.21045, 1776.4933) 3 428.2184 428.2184@1.0830003 - 520.4113@1.0836229 1.0836229 (519.404, 5996.69) 1 520.4113 520.4113@1.0836229 - 424.3541@1.0821043 1.0821043 (459.3196, 1577.0)(423.34686, 2931.3108)(424.34998, 1214.9536) 16 424.3541 424.3541@1.0821043 - C29 H57 Cl N O3 1.0884109 [ C29 H57 Cl N O3, mfg=66.48, overall=66.48 ] (501.3933, 3256.7842)(502.39713, 1417.8287)(503.4071, 1142.3575) 21 502.4008 C29 H57 Cl N O3 - 554.2944@1.0853224 1.0853224 (553.285, 2377.2905)(554.2897, 1101.415)(555.29144, 2390.2925)(556.296, 955.2272)(557.30414, 1654.17)(535.27747, 1107.225) 14 554.2944 554.2944@1.0853224 - 370.3073@1.0864326 1.0864326 (369.30002, 2698.0344)(370.3038, 784.365)(351.2897, 2179.355) 7 370.3073 370.3073@1.0864326 - 282.1801@1.1208562 1.1208562 (599.3285, 1143.74)(600.3353, 726.34)(601.3315, 1765.29)(281.17435, 1890.8099) 2 282.1801 282.1801@1.1208562 - 178.0987@1.1182764 1.1182764 (391.1716, 1939.06)(392.1752, 789.86)(355.19028, 3291.827)(356.18964, 1514.9299)(213.0714, 1130.75)(177.09177, 1626.88)(178.0933, 1004.73) 9 178.0987 178.0987@1.1182764 - 354.2076@1.0965424 1.0965424 (353.20325, 2398.9)(354.2006, 726.95496)(355.19727, 3105.6)(356.2069, 1233.97) 2 354.2076 354.2076@1.0965424 - 650.3962@1.0797074 1.0797074 (685.3597, 875.12)(649.3883, 2032.8512)(650.3914, 1013.595)(651.40137, 1618.4) 8 650.3962 650.3962@1.0797074 - 224.141@1.1516671 1.1516671 (447.2776, 2703.1934)(448.2812, 872.69)(449.2857, 751.22)(223.1335, 3356.464)(224.13669, 1123.25)(205.1236, 4038.64) 5 224.141 224.141@1.1516671 - 552.2699@1.0832901 1.0832901 (551.26636, 1975.8956)(552.27295, 931.895)(553.2442, 1738.7) 7 552.2699 552.2699@1.0832901 - 226.1923@1.0841743 1.0841743 (451.375, 1944.28)(225.18584, 2266.645) 6 226.1923 226.1923@1.0841743 - 522.3723@1.0856448 1.0856448 (521.364, 3592.2615)(522.36914, 1471.3033)(523.375, 2807.3901)(524.3796, 1081.86)(525.3902, 2325.9465) 6 522.3723 522.3723@1.0856448 - C26 H50 N6 O3 1.0922306 [ C26 H50 N6 O3, mfg=69.20, overall=69.20 ] (493.38785, 2654.1255)(494.39102, 1022.262)(495.4022, 2253.41)(475.3755, 1777.01)(476.3793, 716.0) 7 494.3955 C26 H50 N6 O3 - 670.4635@1.0912988 1.0912988 (669.4526, 2120.3745)(670.4547, 1069.9274)(671.4574, 1596.845) 15 670.4635 670.4635@1.0912988 - 674.4085@1.092879 1.092879 (673.4004, 3608.4)(674.4033, 1822.1031)(675.40814, 3538.87)(676.4108, 1396.2733)(677.4168, 1130.85) 7 674.4085 674.4085@1.092879 - 522.4255@1.0922943 1.0922943 (521.41895, 2917.9434)(522.42224, 1503.935)(523.43286, 1473.05) 3 522.4255 522.4255@1.0922943 - 526.2649@1.0876126 1.0876126 (525.2569, 2921.4548)(526.2598, 1419.4124)(527.268, 3918.851)(528.2727, 2188.0151)(529.2815, 5873.4004)(530.2842, 1657.06)(531.278, 1610.62) 17 526.2649 526.2649@1.0876126 - 486.3538@1.093714 1.093714 (521.3207, 1678.42)(485.34647, 2324.5786)(486.35385, 916.48663)(487.3448, 607.45) 7 486.3538 486.3538@1.093714 - 525.3877@1.0876261 1.0876261 (524.3804, 1846.99) 1 525.3877 525.3877@1.0876261 - 392.1814@1.0876261 1.0876261 (391.1741, 1435.66) 1 392.1814 392.1814@1.0876261 - 548.4412@1.0921247 1.0921247 (583.4176, 980.49)(547.434, 2077.8955)(548.43695, 1024.2986)(549.4481, 2547.415)(529.4253, 2138.68)(530.4277, 915.23) 9 548.4412 548.4412@1.0921247 - 238.1927@1.0923042 1.0923042 (511.35736, 1049.435)(512.3649, 620.48)(513.3541, 1390.12)(475.37704, 2717.1785)(476.38113, 1220.9026)(477.38412, 1286.4033)(237.1853, 2444.2644)(238.1885, 776.17) 9 238.1927 238.1927@1.0923042 - Phe Lys His 1.0886667 Phe Lys His [ C21 H30 N6 O4, mfg=49.74, db=62.69, overall=56.22, METLIN ID=21464 ] (429.22678, 3871.7197)(430.22803, 1254.7101)(431.22696, 1173.884)(411.2143, 1915.58)(412.2134, 779.32) 13 430.2343 Phe Lys His - 300.2095@1.0929393 1.0929393 (299.2012, 2894.1565)(300.20544, 1059.855) 3 300.2095 300.2095@1.0929393 - 353.199@1.0888517 1.0888517 (352.19095, 1973.095) 2 353.199 353.199@1.0888517 - 598.4576@1.0920846 1.0920846 (597.4503, 2649.32)(598.4537, 1337.01)(599.4649, 1317.29) 2 598.4576 598.4576@1.0920846 - 454.0366@1.0930346 1.0930346 (453.0297, 1729.93) 3 454.0366 454.0366@1.0930346 - 1?,25-dihydroxy-16,17-didehydrovitamin D3 / 1?,25-dihydroxy-16,17-didehydrocholecalciferol 1.1204358 1?,25-dihydroxy-16,17-didehydrovitamin D3 / 1?,25-dihydroxy-16,17-didehydrocholecalciferol [ C27 H42 O3, mfg=47.47, db=78.49, overall=62.98, Lipid ID=LMST03020171, METLIN ID=42109 ] (431.317, 3329.5806)(432.31827, 1322.5155)(433.331, 3182.17)(434.3344, 868.69)(413.30588, 5279.277)(414.30948, 1767.1635) 17 432.3245 1?,25-dihydroxy-16,17-didehydrovitamin D3 / 1?,25-dihydroxy-16,17-didehydrocholecalciferol - LMST03020171 486.2792@1.0923924 1.0923924 (485.27188, 1732.3424)(486.2767, 768.579)(467.26212, 1332.5767)(468.2639, 556.99) 12 486.2792 486.2792@1.0923924 - 638.5477@1.0962449 1.0962449 (637.53937, 1972.5348)(638.54346, 1063.485)(639.5552, 2127.1025)(640.5598, 918.6)(641.5684, 737.81) 6 638.5477 638.5477@1.0962449 - 456.0347@1.0956224 1.0956224 (455.02783, 1466.2233) 3 456.0347 456.0347@1.0956224 - 496.3532@1.0942438 1.0942438 (495.34592, 2853.684)(496.34955, 1132.3629)(497.35773, 1909.43) 7 496.3532 496.3532@1.0942438 - 567.4565@1.0966332 1.0966332 (566.4492, 1406.77) 1 567.4565 567.4565@1.0966332 - 640.5634@1.0979912 1.0979912 (639.55493, 1451.366)(640.5587, 1051.4451)(641.56976, 1708.9949) 5 640.5634 640.5634@1.0979912 - 588.4363@1.1008812 1.1008812 (587.42847, 1394.12) 2 588.4363 588.4363@1.1008812 - C36 H72 N O S4 1.0937935 [ C36 H72 N O S4, mfg=69.46, overall=69.46 ] (661.4405, 4454.3784)(662.44305, 2237.5688)(663.4501, 1901.9386) 9 662.4501 C36 H72 N O S4 - 472.3537@1.1007941 1.1007941 (471.3441, 2825.189)(472.34848, 1147.2285) 10 472.3537 472.3537@1.1007941 - 402.2027@1.0968506 1.0968506 (401.1943, 3191.8926)(402.1993, 1374.9) 4 402.2027 402.2027@1.0968506 - 612.531@1.098317 1.098317 (611.5237, 2075.7876)(612.5271, 999.2933)(613.5398, 3353.56) 4 612.531 612.531@1.098317 - 388.2219@1.1006916 1.1006916 (387.21405, 7452.784)(388.21634, 2086.1316) 16 388.2219 388.2219@1.1006916 - 420.3233@1.0971179 1.0971179 (419.31573, 4333.309)(420.31866, 1377.306) 11 420.3233 420.3233@1.0971179 - DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:0/0:0) 1.102297 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:0/0:0) [ C49 H84 O5, db=43.03, overall=43.03, HMP ID=HMDB07789, METLIN ID=59249 ] (751.6263, 2752.852)(752.63416, 1870.0684)(753.6383, 1393.6124) 14 752.6343 DG(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/24:0/0:0) HMDB07789 - 542.3934@1.1058733 1.1058733 (541.38525, 1689.55)(542.3879, 899.66)(543.4005, 1358.26) 2 542.3934 542.3934@1.1058733 - 274.1927@1.102638 1.102638 (273.1854, 1298.06) 1 274.1927 274.1927@1.102638 - 388.1886@1.1060265 1.1060265 (387.18222, 3454.833)(388.18497, 1125.6315) 11 388.1886 388.1886@1.1060265 - 588.3497@1.1217787 1.1217787 (587.3467, 1804.5)(588.3465, 806.96)(589.3581, 1113.32) 2 588.3497 588.3497@1.1217787 - 412.3172@1.1032553 1.1032553 (411.30972, 2545.1577)(412.312, 1077.9719)(413.3094, 4041.602)(414.31516, 1357.7949)(415.3208, 3412.71) 18 412.3172 412.3172@1.1032553 - 330.2536@1.1025891 1.1025891 (329.24677, 5240.355) 2 330.2536 330.2536@1.1025891 - 1471.1864@1.1046395 1.1046395 (1470.1791, 1379.63)(1471.1788, 1002.58) 1 1471.1864 1471.1864@1.1046395 - 415.3179@1.1056404 1.1056404 (414.3106, 2663.5) 1 415.3179 415.3179@1.1056404 - 466.3184@1.1173636 1.1173636 (465.31534, 2235.01)(466.31577, 772.1943)(467.31442, 2888.1833)(468.3195, 1921.21) 7 466.3184 466.3184@1.1173636 - 467.3678@1.1056404 1.1056404 (466.3605, 2323.08) 1 467.3678 467.3678@1.1056404 - 546.426@1.1011857 1.1011857 (545.4184, 1371.15)(546.42285, 747.17004) 3 546.426 546.426@1.1011857 - 581.2372@1.1078484 1.1078484 (580.23083, 1064.98)(581.2337, 712.16) 2 581.2372 581.2372@1.1078484 - 723.6052@1.1073344 1.1073344 (722.5975, 25585.29) 17 723.6052 723.6052@1.1073344 - 842.4922@1.1040715 1.1040715 (841.48804, 1526.08)(842.48987, 1290.5001)(843.48883, 1779.4316)(844.48944, 1042.1866)(845.49, 966.265) 11 842.4922 842.4922@1.1040715 - 185.0074@1.1077348 1.1077348 (184.0001, 39555.164)(185.00172, 5135.108)(186.00461, 1582.6101) 19 185.0074 185.0074@1.1077348 - 141.0173@1.1085193 1.1085193 (140.01015, 6422.768)(141.01746, 1308.995) 6 141.0173 141.0173@1.1085193 - 392.2914@1.108831 1.108831 (783.5551, 1116.05)(391.2819, 7910.6743)(392.2863, 2295.7341) 13 392.2914 392.2914@1.108831 - 414.2722@1.110042 1.110042 (413.26474, 1976.6533)(414.26746, 912.845) 3 414.2722 414.2722@1.110042 - 384.3241@1.0960612 1.0960612 (383.31653, 1265.7051) 2 384.3241 384.3241@1.0960612 - 285.2746@1.1090158 1.1090158 (284.2671, 1341.675) 2 285.2746 285.2746@1.1090158 - 544.3066@1.1042453 1.1042453 (543.2994, 11518.385)(544.30145, 3856.237)(545.2925, 2888.334)(546.2992, 2009.27) 7 544.3066 544.3066@1.1042453 - 490.3642@1.1123271 1.1123271 (525.3309, 811.06)(489.3559, 2403.6978)(490.36002, 1007.3023) 21 490.3642 490.3642@1.1123271 - 382.27@1.1032761 1.1032761 (381.26266, 3482.4016)(382.266, 1146.635) 11 382.27 382.27@1.1032761 - 428.2929@1.0947412 1.0947412 (427.28683, 2967.3264)(428.2871, 1257.9451) 3 428.2929 428.2929@1.0947412 - 484.2301@1.1089258 1.1089258 (483.224, 3192.9536)(484.21976, 1455.8527)(485.21548, 1060.0499) 19 484.2301 484.2301@1.1089258 - 465.2935@1.1126459 1.1126459 (464.2863, 966.0) 1 465.2935 465.2935@1.1126459 - 514.3581@1.1120347 1.1120347 (513.3488, 1693.1333)(514.35547, 904.7601) 6 514.3581 514.3581@1.1120347 - 340.2072@1.1160824 1.1160824 (339.19974, 27822.656)(340.20312, 6342.1953)(341.20062, 9708.881)(342.20032, 2684.2002)(343.2118, 3786.13) 13 340.2072 340.2072@1.1160824 - 494.3434@1.1170318 1.1170318 (493.3339, 2609.125)(494.3367, 1194.94) 2 494.3434 494.3434@1.1170318 - 779.5032@1.1146475 1.1146475 (778.4959, 953.19) 1 779.5032 779.5032@1.1146475 - 452.3122@1.1169559 1.1169559 (451.30533, 2728.261)(452.3074, 1156.6816)(453.3153, 1724.37)(433.298, 1042.28) 9 452.3122 452.3122@1.1169559 - 460.3272@1.1190476 1.1190476 (459.32086, 2592.5999)(460.32397, 1171.2839)(461.32648, 4427.5923)(462.32965, 1372.8359)(463.34213, 5807.7676)(464.3457, 2371.095)(465.35745, 6702.74)(441.3074, 1382.01) 5 460.3272 460.3272@1.1190476 - 494.3954@1.1114447 1.1114447 (493.38803, 2286.0554)(494.39133, 910.2491)(495.40118, 1165.6951) 13 494.3954 494.3954@1.1114447 - 780.5014@1.1136242 1.1136242 (779.4933, 2690.8848)(780.5165, 2536.9) 8 780.5014 780.5014@1.1136242 - 352.2599@1.1162198 1.1162198 (351.2531, 1898.61) 2 352.2599 352.2599@1.1162198 - 368.2517@1.1206261 1.1206261 (367.24368, 3290.6367)(368.2473, 960.5267)(369.2284, 2045.27)(349.2369, 1829.53) 6 368.2517 368.2517@1.1206261 - 388.2578@1.1000971 1.1000971 (387.251, 1891.165)(388.2517, 634.54)(389.2583, 3901.84)(390.2663, 1133.0) 2 388.2578 388.2578@1.1000971 - 562.4194@1.106964 1.106964 (561.413, 1376.4135)(562.4149, 809.24)(543.401, 2056.19)(544.4042, 968.55) 3 562.4194 562.4194@1.106964 - Docosanedioic acid 1.1126282 C19625 Docosanedioic acid [ C22 H42 O4, mfg=74.17, db=73.97, overall=74.07, Lipid ID=LMFA01170037, KEGG ID=C19625, METLIN ID=35989 ] (369.30005, 2492.0945)(370.3037, 769.71747)(351.2906, 1086.37) 18 370.3073 Docosanedioic acid - LMFA01170037 280.1668@1.1224077 1.1224077 (279.15976, 2758.3672)(280.16043, 881.97003)(261.14865, 2474.42)(262.1508, 965.78) 7 280.1668 280.1668@1.1224077 - 390.1698@1.1172069 1.1172069 (389.16263, 1985.1199) 4 390.1698 390.1698@1.1172069 - 571.2386@1.1143665 1.1143665 (570.2319, 1383.8728)(571.23486, 890.62335) 7 571.2386 571.2386@1.1143665 - 506.3594@1.1568438 1.1568438 (505.34918, 1564.3475)(506.3536, 754.39) 4 506.3594 506.3594@1.1568438 - 472.2139@1.1120734 1.1120734 (471.2045, 1520.795) 2 472.2139 472.2139@1.1120734 - 452.3464@1.1114916 1.1114916 (451.3396, 1928.6934) 3 452.3464 452.3464@1.1114916 - 672.4956@1.1215688 1.1215688 (671.4889, 2486.945)(672.4911, 1424.135) 2 672.4956 672.4956@1.1215688 - DG(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0) 1.1219213 DG(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0) [ C43 H72 O5, mfg=66.58, db=66.57, overall=66.58, HMP ID=HMDB07432, METLIN ID=58944 ] (667.53107, 3585.6438)(668.5365, 1779.3605)(669.5313, 1165.0634) 25 668.5378 DG(20:2(11Z,14Z)/20:4(8Z,11Z,14Z,17Z)/0:0) HMDB07432 - 614.4032@1.122321 1.122321 (613.39594, 2876.7734)(614.39935, 1432.2676) 6 614.4032 614.4032@1.122321 - 242.1875@1.1321805 1.1321805 (519.348, 2381.93)(483.36703, 1707.1967)(484.36957, 1013.33496)(241.18051, 2595.8162)(242.17987, 885.29895)(243.1713, 869.46) 13 242.1875 242.1875@1.1321805 - C40 H78 Cl2 N3 O2 1.1242583 [ C40 H78 Cl2 N3 O2, mfg=65.69, overall=32.85 ] (701.534, 2412.5537)(702.5378, 1271.0284)(703.54987, 1934.962)(704.5539, 954.958) 21 702.5418 C40 H78 Cl2 N3 O2 - Portulal 1.1219727 C09175 Portulal [ C20 H32 O4, mfg=85.22, db=85.20, overall=85.21, CAS ID=22571-65-9, KEGG ID=C09175, METLIN ID=67488 ] 22571-65-9 (707.423, 890.96)(671.4447, 1176.98)(672.454, 655.5)(371.19708, 3887.645)(372.2033, 2186.41)(335.22244, 11598.852)(336.22565, 2553.3567)(317.21198, 44157.65)(318.21555, 9623.835) 24 336.2298 Portulal - 228.136@1.1375886 1.1375886 (227.12856, 6604.0615)(228.13164, 1440.708)(229.123, 836.47)(209.1175, 2177.55) 7 228.136 228.136@1.1375886 - 264.136@1.1196477 1.1196477 (527.268, 1538.2)(528.2763, 828.23)(263.12875, 3600.2356)(264.1302, 1064.8075)(245.11801, 1587.145) 12 264.136 264.136@1.1196477 - 326.2418@1.088437 1.088437 (325.23502, 4264.9663)(326.23956, 1120.49)(327.2362, 9635.82) 3 326.2418 326.2418@1.088437 - 205.074@1.1197103 1.1197103 (409.13864, 1987.8745)(410.14594, 748.51)(411.13876, 1231.4421)(204.06679, 1967.8995)(205.0689, 816.42) 14 205.074 205.074@1.1197103 - 3-Methoxy-androsta-3,5-diene-7,17-dione 1.1249509 C14930 3-Methoxy-androsta-3,5-diene-7,17-dione [ C20 H26 O3, mfg=81.80, db=81.74, overall=81.77, KEGG ID=C14930, METLIN ID=70432 ] (627.364, 964.715)(349.1616, 657.81)(313.18002, 17185.762)(314.1835, 4075.9656) 31 314.188 3-Methoxy-androsta-3,5-diene-7,17-dione - 563.099@1.124506 1.124506 (562.0916, 4361.19)(563.09503, 1362.364)(564.08923, 7087.1704)(565.0929, 1983.9519)(566.0872, 3346.2942)(567.09174, 955.9925)(568.0869, 596.70996) 6 563.099 563.099@1.124506 - 656.5359@1.1306962 1.1306962 (691.5093, 865.55)(692.5112, 546.13)(693.5247, 834.16)(655.52893, 3678.348)(656.53406, 1650.4226)(657.5449, 2077.6191)(658.5477, 869.52997) 23 656.5359 656.5359@1.1306962 - C3 H5 N O3 S 1.1257026 [ C3 H5 N O3 S, mfg=77.40, overall=77.40 ] (133.99171, 9550.927)(134.99417, 1219.65)(135.98706, 1222.0475) 25 134.9989 C3 H5 N O3 S - 414.2039@1.1249357 1.1249357 (449.17297, 5733.8374)(450.1764, 1787.4818)(451.17355, 2299.7048)(452.1672, 955.59)(413.19675, 1293.0115)(414.2159, 832.62) 7 414.2039 414.2039@1.1249357 - 186.0349@1.1255462 1.1255462 (185.0278, 6965.609)(186.03297, 987.6171)(187.02625, 846.27) 8 186.0349 186.0349@1.1255462 - 382.1795@1.1276579 1.1276579 (381.1723, 2336.16)(382.1726, 833.43) 1 382.1795 382.1795@1.1276579 - 486.3904@1.1217442 1.1217442 (485.38196, 1265.86) 3 486.3904 486.3904@1.1217442 - 496.1292@1.1265761 1.1265761 (495.12198, 1927.3171)(496.1255, 1036.2567) 7 496.1292 496.1292@1.1265761 - 436.3153@1.1284642 1.1284642 (435.30737, 2626.1907)(436.3067, 1019.4912)(437.28656, 1923.0901)(417.2951, 10592.03)(418.3003, 2734.49) 12 436.3153 436.3153@1.1284642 - C28 H26 Cl2 N O3 1.1254193 [ C28 H26 Cl2 N O3, mfg=70.45, overall=35.22 ] (493.1216, 4045.199)(494.11813, 1840.1083)(495.12088, 4064.2263)(496.12366, 1222.3691)(497.1246, 329.78) 19 494.1292 C28 H26 Cl2 N O3 - C25 H56 Cl2 N6 1.1299537 [ C25 H56 Cl2 N6, mfg=46.09, overall=46.09 ] (509.3833, 2591.9814)(510.38693, 1084.26)(511.3985, 2368.9) 16 510.3911 C25 H56 Cl2 N6 - 216.1722@1.197967 1.197967 (467.31216, 1708.7524)(215.16512, 2365.6667)(197.1545, 2640.67) 6 216.1722 216.1722@1.197967 - 537.0649@1.1283332 1.1283332 (536.05786, 3611.201)(537.06165, 1372.0901)(538.0562, 2089.726) 9 537.0649 537.0649@1.1283332 - 428.3648@1.1312157 1.1312157 (427.357, 2473.41)(428.35968, 883.66504) 2 428.3648 428.3648@1.1312157 - C13 H20 O2 1.1253732 [ C13 H20 O2, mfg=47.36, overall=47.36 ] (415.28235, 2074.6768)(416.2867, 1077.03)(207.13882, 2037.3759) 14 208.1462 C13 H20 O2 - 535.0675@1.1264224 1.1264224 (534.0602, 3562.9172)(535.0643, 1082.3394)(536.0579, 5719.449)(537.0617, 1549.197)(538.0562, 2873.427)(539.0597, 892.978)(540.0539, 1213.87) 27 535.0675 535.0675@1.1264224 - 616.5055@1.1316612 1.1316612 (615.4982, 1265.76) 1 616.5055 616.5055@1.1316612 - 400.3328@1.1322165 1.1322165 (399.32568, 2569.22)(400.33008, 851.635) 2 400.3328 400.3328@1.1322165 - 374.3181@1.1350362 1.1350362 (409.2913, 1934.71)(373.31042, 3125.5273)(374.31372, 1087.0366) 4 374.3181 374.3181@1.1350362 - 662.5091@1.134662 1.134662 (661.50244, 1206.61) 2 662.5091 662.5091@1.134662 - 625.1203@1.132687 1.132687 (624.1131, 1483.7118)(625.1101, 778.44) 6 625.1203 625.1203@1.132687 - 294.147@1.134932 1.134932 (587.2893, 888.0)(293.13928, 2133.4976)(294.1452, 918.03) 4 294.147 294.147@1.134932 - 364.26@1.1297961 1.1297961 (363.25262, 2830.3672)(364.2557, 1032.11) 7 364.26 364.26@1.1297961 - 530.2973@1.1095048 1.1095048 (529.28796, 3752.725)(530.2891, 1403.285)(531.27344, 1773.865) 4 530.2973 530.2973@1.1095048 - 434.3016@1.1417688 1.1417688 (433.29443, 2167.5984) 6 434.3016 434.3016@1.1417688 - 580.4306@1.1396676 1.1396676 (579.4234, 963.45) 1 580.4306 580.4306@1.1396676 - 320.2689@1.1422559 1.1422559 (319.26218, 3059.4797)(320.2663, 1001.79504) 3 320.2689 320.2689@1.1422559 - 700.5259@1.1405045 1.1405045 (699.5176, 1924.8479)(700.52106, 1144.1642)(701.5348, 2090.39) 15 700.5259 700.5259@1.1405045 - 214.1572@1.1401118 1.1401118 (213.14941, 1667.86) 3 214.1572 214.1572@1.1401118 - 16-hydroxy hexadecanoic acid 1.1409479 C18218 16-hydroxy hexadecanoic acid [ C16 H32 O3, mfg=95.55, db=95.55, overall=95.55, KEGG ID=C18218, HMP ID=HMDB06294, METLIN ID=58386 ] (271.22763, 17518.025)(272.23117, 3313.2798)(273.2333, 1028.2733) 33 272.235 16-hydroxy hexadecanoic acid HMDB06294 - 390.3113@1.1450994 1.1450994 (389.3042, 1923.9299) 2 390.3113 390.3113@1.1450994 - 432.3234@1.1701673 1.1701673 (431.31522, 3596.0605)(432.3188, 1402.4468)(433.32758, 1520.995)(413.30475, 5431.4497)(414.3085, 3587.78) 24 432.3234 432.3234@1.1701673 - 318.2546@1.1516774 1.1516774 (317.2473, 1211.84) 1 318.2546 318.2546@1.1516774 - 348.2657@1.1527665 1.1527665 (383.2392, 1261.08)(347.25836, 3414.47)(348.26172, 1252.265) 8 348.2657 348.2657@1.1527665 - 476.3309@1.1604226 1.1604226 (475.32492, 1862.9434)(476.3288, 1038.155)(477.322, 1643.97) 9 476.3309 476.3309@1.1604226 - 378.1682@1.144062 1.144062 (413.1341, 2804.46)(414.1366, 1070.95)(377.16025, 2830.7366)(378.16125, 1176.275) 6 378.1682 378.1682@1.144062 - 373.1737@1.1547337 1.1547337 (372.16687, 1644.02)(373.1637, 1183.42) 3 373.1737 373.1737@1.1547337 - 370.2347@1.1429417 1.1429417 (369.228, 3125.099)(370.2309, 1222.5377)(351.21722, 8866.105)(352.22025, 2557.08) 23 370.2347 370.2347@1.1429417 - 16-Oxo-palmitate 1.1453323 C19614 16-Oxo-palmitate [ C16 H30 O3, mfg=58.10, db=58.13, overall=58.12, KEGG ID=C19614, METLIN ID=73265 ] (269.21188, 13939.501)(270.21503, 2707.5132)(271.2027, 1852.7451) 34 270.2191 16-Oxo-palmitate - 282.1824@1.1643757 1.1643757 (281.17502, 3569.069)(282.17746, 997.65875)(263.16525, 2555.38) 19 282.1824 282.1824@1.1643757 - C13 H28 N3 O2 1.1586576 [ C13 H28 N3 O2, mfg=65.50, overall=65.50 ] (257.2103, 2439.5767)(258.2147, 655.86) 12 258.2179 C13 H28 N3 O2 - 346.2502@1.1560786 1.1560786 (381.2247, 834.71)(345.24295, 3130.9001)(346.24615, 1084.6176) 6 346.2502 346.2502@1.1560786 - 614.4898@1.1589327 1.1589327 (613.4829, 2658.1733)(614.4866, 1330.9484)(615.4936, 1276.42) 22 614.4898 614.4898@1.1589327 - 452.3095@1.159684 1.159684 (451.3023, 1502.66) 1 452.3095 452.3095@1.159684 - 292.1652@1.1559821 1.1559821 (583.3286, 572.22)(291.15887, 3228.992)(292.16125, 1315.7075) 10 292.1652 292.1652@1.1559821 - 8(S)-HETrE 1.1098403 8(S)-HETrE [ C20 H34 O3, mfg=76.22, db=76.13, overall=76.17, Lipid ID=LMFA03050011, METLIN ID=36269 ] (679.4722, 572.79)(643.4898, 1269.68)(644.4936, 727.45)(321.24216, 11076.996)(322.24515, 2788.5508) 22 322.2502 8(S)-HETrE - LMFA03050011 292.2029@1.1923777 1.1923777 (291.1969, 1618.9883)(292.1968, 771.85) 6 292.2029 292.2029@1.1923777 - 906.656@1.164688 1.164688 (905.6487, 5558.37)(906.6522, 2677.63) 1 906.656 906.656@1.164688 - C13 H18 N6 O2 1.150195 [ C13 H18 N6 O2, mfg=66.82, overall=66.82 ] (325.1177, 696.85)(289.14148, 3320.2266)(290.14685, 834.545) 11 290.1493 C13 H18 N6 O2 - 266.1525@1.1634567 1.1634567 (531.2961, 2138.63)(265.1454, 10579.45)(266.14844, 2057.585)(247.13354, 2198.885) 6 266.1525 266.1525@1.1634567 - 415.2407@1.1665161 1.1665161 (414.2312, 3219.9226)(415.2261, 1535.5333) 4 415.2407 415.2407@1.1665161 - 646.126@1.165002 1.165002 (645.1183, 3716.0276)(646.12213, 1260.586)(647.1173, 1567.7948)(648.1234, 709.21497) 26 646.126 646.126@1.165002 - 266.1871@1.1191493 1.1191493 (531.3662, 1276.9525)(532.3723, 1442.94)(533.3804, 1309.71)(265.1798, 8899.668)(266.18335, 1736.5518)(247.16931, 2053.43) 18 266.1871 266.1871@1.1191493 - Losartan 1.1650151 C07072 Losartan [ C22 H23 Cl N6 O, mfg=77.52, db=77.16, overall=77.34, CAS ID=114798-26-4, KEGG ID=C07072, METLIN ID=1031 ] 114798-26-4 (421.15472, 3873.7468)(422.1567, 1244.9015)(423.1515, 1882.8923) 20 422.1623 Losartan - 454.3255@1.1493375 1.1493375 (453.318, 2056.0)(454.32166, 960.08997)(435.3075, 2503.01)(436.3112, 636.49) 3 454.3255 454.3255@1.1493375 - 465.0846@1.1706928 1.1706928 (464.0773, 5070.77) 1 465.0846 465.0846@1.1706928 - 210.0893@1.1486789 1.1486789 (209.08199, 3237.337)(210.08076, 1287.5133) 6 210.0893 210.0893@1.1486789 - 484.3179@1.17401 1.17401 (483.3108, 2393.9321)(484.31485, 1050.2025) 5 484.3179 484.3179@1.17401 - 438.9928@1.1716937 1.1716937 (437.9855, 8815.97)(438.9893, 1673.26)(439.9825, 8333.21)(440.9863, 1791.05)(441.9801, 3169.23) 1 438.9928 438.9928@1.1716937 - 578.2849@1.0966235 1.0966235 (577.27954, 3445.3296)(578.2813, 1557.8876)(579.2942, 2076.03) 5 578.2849 578.2849@1.0966235 - 336.1111@1.1726946 1.1726946 (335.1038, 4274.45) 1 336.1111 336.1111@1.1726946 - 378.0764@1.1495037 1.1495037 (377.0658, 6833.3)(378.0734, 4544.72)(379.0735, 1281.17) 2 378.0764 378.0764@1.1495037 - 346.1403@1.1726946 1.1726946 (345.133, 7880.74)(346.1369, 1560.56) 1 346.1403 346.1403@1.1726946 - 501.0025@1.1726946 1.1726946 (499.9952, 1282.24) 1 501.0025 501.0025@1.1726946 - 484.9391@1.1736953 1.1736953 (483.9319, 2010.76) 1 484.9391 484.9391@1.1736953 - 397.0517@1.1736953 1.1736953 (396.0444, 2520.08)(397.0459, 984.6) 1 397.0517 397.0517@1.1736953 - 363.1294@1.1736953 1.1736953 (362.1221, 3115.65)(363.1311, 1140.61) 1 363.1294 363.1294@1.1736953 - 518.3228@1.1780443 1.1780443 (517.31647, 1924.479)(518.3203, 1017.1599) 11 518.3228 518.3228@1.1780443 - 520.3384@1.12339 1.12339 (519.3312, 5048.555)(520.3333, 1612.625) 2 520.3384 520.3384@1.12339 - 423.0775@1.1736953 1.1736953 (422.0702, 1633.63) 1 423.0775 423.0775@1.1736953 - MID42391:26,27-diethyl-1?,25-dihydroxy-20,21-didehydro-23-oxavitamin D3 / 26,27-diethyl-1?,25-dihydr 1.1735598 MID42391:26,27-diethyl-1?,25-dihydroxy-20,21-didehydro-23-oxavitamin D3 / 26,27-diethyl-1?,25-dihydr [ C30 H48 O4, mfg=68.80, db=68.43, overall=68.62, Lipid ID=LMST03020462, METLIN ID=42391 ] (471.3466, 3627.3933)(472.3502, 1464.1252) 12 472.3539 MID42391:26,27-diethyl-1?,25-dihydroxy-20,21-didehydro-23-oxavitamin D3 / 26,27-diethyl-1?,25-dihydr - LMST03020462 435.2433@1.1764392 1.1764392 (434.2356, 3729.032)(435.23862, 1478.176) 6 435.2433 435.2433@1.1764392 - 438.2559@1.181707 1.181707 (437.249, 2157.8215)(438.24777, 898.1167)(439.246, 1162.0475) 12 438.2559 438.2559@1.181707 - 342.1138@1.177872 1.177872 (341.1057, 3107.4219)(342.11246, 1375.5967)(343.1105, 912.28) 5 342.1138 342.1138@1.177872 - Ripazepam 1.1738787 C19518 Ripazepam [ C15 H16 N4 O, mfg=63.81, db=63.79, overall=63.80, CAS ID=26308-28-1, KEGG ID=C19518, METLIN ID=73201 ] 26308-28-1 (267.1235, 3673.1904)(268.12656, 998.0383)(249.1136, 2195.8)(250.1164, 824.3) 13 268.1313 Ripazepam - 276.1357@1.1637281 1.1637281 (275.1287, 1988.6174)(276.1315, 1283.55) 4 276.1357 276.1357@1.1637281 - 230.187@1.1749346 1.1749346 (229.1791, 2391.925) 23 230.187 230.187@1.1749346 - 226.1564@1.1558 1.1558 (451.305, 2434.08)(452.3093, 1140.87)(453.3096, 1128.84)(225.14934, 2361.3198)(226.14929, 740.645)(207.1387, 1088.62) 5 226.1564 226.1564@1.1558 - Kikkanol D 1.163185 C17606 Kikkanol D [ C15 H26 O3, mfg=76.46, db=76.41, overall=76.44, KEGG ID=C17606, METLIN ID=71811 ] (507.36652, 1521.12)(508.3693, 925.96)(253.17987, 6539.201)(254.18318, 1409.3829) 29 254.1875 Kikkanol D - 341.0942@1.1817019 1.1817019 (376.0671, 771.16)(340.0855, 1852.03) 1 341.0942 341.0942@1.1817019 - 433.2282@1.1817884 1.1817884 (432.2209, 7747.741)(433.22385, 2582.9553)(434.23218, 1649.815) 16 433.2282 433.2282@1.1817884 - 192.0784@1.1928016 1.1928016 (191.07166, 1551.3735)(192.0698, 561.45) 9 192.0784 192.0784@1.1928016 - 4E-Decenedioic acid 1.1636633 4E-Decenedioic acid [ C10 H16 O4, mfg=76.04, db=76.01, overall=76.03, METLIN ID=35994 ] (435.1817, 1109.93)(399.20142, 6229.0996)(400.20554, 2623.57)(401.2132, 920.765)(199.09752, 8576.371)(200.10092, 1550.1323)(181.0864, 8528.55) 16 200.1049 4E-Decenedioic acid - 12-tridecynoic acid 1.1482933 12-tridecynoic acid [ C13 H22 O2, mfg=47.18, db=78.18, overall=62.68, METLIN ID=35259 ] (227.16417, 1497.2765)(209.1544, 11244.374)(210.1577, 2303.135) 11 228.1721 12-tridecynoic acid - 533.3105@1.1847044 1.1847044 (532.3032, 930.0) 1 533.3105 533.3105@1.1847044 - 597.4954@1.1856072 1.1856072 (596.4887, 2252.566)(597.49133, 1214.5825) 13 597.4954 597.4954@1.1856072 - 3-oxo-dodecanoic acid 1.1906193 C02367 3-oxo-dodecanoic acid [ C12 H22 O3, mfg=86.42, db=86.40, overall=86.41, KEGG ID=C02367, METLIN ID=35781 ] (213.1494, 20309.104)(214.1527, 2966.2307) 29 214.1565 3-oxo-dodecanoic acid - 112.0524@1.1546333 1.1546333 (223.0973, 1653.32)(111.045105, 940.145)(93.03485, 2883.045) 2 112.0524 112.0524@1.1546333 - 532.3062@1.1568124 1.1568124 (531.2964, 1606.7424)(532.3088, 612.97)(533.3073, 616.41) 4 532.3062 532.3062@1.1568124 - 500.3136@1.1858648 1.1858648 (499.30627, 3713.1123)(500.30945, 1338.51)(501.3144, 1156.98) 4 500.3136 500.3136@1.1858648 - 308.1601@1.1335658 1.1335658 (651.2931, 966.62)(615.3196, 1362.445)(616.326, 551.38)(617.3199, 1926.2)(307.15512, 3761.7852)(308.15726, 2025.4733)(309.1655, 5368.9)(289.1439, 1995.04) 16 308.1601 308.1601@1.1335658 - 399.334@1.1939013 1.1939013 (398.3269, 2414.247)(399.32944, 1084.8158)(400.339, 1013.8) 16 399.334 399.334@1.1939013 - 530.2907@1.1937119 1.1937119 (529.2834, 1612.46)(530.2847, 795.33) 1 530.2907 530.2907@1.1937119 - 389.3057@1.1937119 1.1937119 (388.2984, 1254.85) 1 389.3057 389.3057@1.1937119 - 476.3151@1.2005336 1.2005336 (475.30795, 2279.3015)(476.31042, 963.7388) 12 476.3151 476.3151@1.2005336 - 358.115@1.1975443 1.1975443 (357.10876, 1688.935) 4 358.115 358.115@1.1975443 - C17 H25 N5 O S 1.2056592 [ C17 H25 N5 O S, mfg=64.11, overall=64.11 ] (346.169, 8528.268)(347.17877, 3006.1833)(348.1711, 1532.0533) 20 347.1764 C17 H25 N5 O S - 330.1827@1.1868738 1.1868738 (329.17548, 3830.9944)(330.17737, 1094.7628)(311.1689, 43003.02)(312.1727, 8266.81) 13 330.1827 330.1827@1.1868738 - 390.2761@1.1724261 1.1724261 (389.2665, 4037.485)(390.26733, 1388.9524) 4 390.2761 390.2761@1.1724261 - 198.0891@1.1963943 1.1963943 (431.1449, 1590.65)(395.17023, 1687.3049)(396.1751, 997.83)(197.0815, 3767.7695)(198.08476, 884.69336) 9 198.0891 198.0891@1.1963943 - 244.1669@1.2197336 1.2197336 (243.1597, 1712.65) 1 244.1669 244.1669@1.2197336 - Diethyl adipate - 1.2166648 1.2166648 C14566 Diethyl adipate [ C10 H18 O4, mfg=95.63, db=95.63, overall=95.63, CAS ID=141-28-6, KEGG ID=C14566, METLIN ID=70161 ] 141-28-6 (201.1133, 37027.887)(202.11664, 4344.6855)(203.11403, 1390.2374)(183.1024, 1832.62) 36 202.1206 Diethyl adipate - 1.2166648 - 2,3-dinor Thromboxane B1 1.1924704 2,3-dinor Thromboxane B1 [ C18 H32 O6, db=74.53, overall=74.53, METLIN ID=44923 ] (343.21442, 34825.004)(344.2183, 7187.365)(171.10258, 14314.706)(172.10587, 1986.9205)(173.1052, 704.38)(153.09193, 3064.0867)(154.0964, 314.64) 22 172.1099 2,3-dinor Thromboxane B1 - 174.1254@1.2307924 1.2307924 (173.11821, 2513.512)(174.1215, 1091.42) 11 174.1254 174.1254@1.2307924 - 272.2348@1.1810431 1.1810431 (271.2275, 6330.6167)(272.23126, 1629.0701) 3 272.2348 272.2348@1.1810431 - 435.2443@1.226158 1.226158 (434.23657, 4695.0815)(435.2369, 2231.825)(436.24353, 1131.6575) 16 435.2443 435.2443@1.226158 - 413.3137@1.2220232 1.2220232 (412.30634, 2681.9424)(413.3101, 1218.4332) 13 413.3137 413.3137@1.2220232 - 100.0524@1.2144657 1.2144657 (199.09767, 12990.522)(200.1009, 2268.4802)(99.04522, 3351.8276) 4 100.0524 100.0524@1.2144657 - 397.0507@1.2257386 1.2257386 (396.0435, 2010.59) 1 397.0507 397.0507@1.2257386 - 488.313@1.2232218 1.2232218 (487.3054, 1349.8317)(469.2936, 1184.25) 6 488.313 488.313@1.2232218 - 346.1395@1.2257386 1.2257386 (345.1322, 4901.16)(346.1342, 990.95) 1 346.1395 346.1395@1.2257386 - 336.1111@1.2267395 1.2267395 (335.1039, 2624.94)(336.1046, 801.13)(337.1025, 1640.18) 1 336.1111 336.1111@1.2267395 - 214.1566@1.2276905 1.2276905 (213.1493, 9119.925)(214.1525, 1464.985) 2 214.1566 214.1566@1.2276905 - 270.1832@1.2211751 1.2211751 (269.17578, 5668.8467)(270.1792, 1385.8817) 18 270.1832 270.1832@1.2211751 - 578.2854@1.2287413 1.2287413 (577.2781, 2100.07) 1 578.2854 578.2854@1.2287413 - 390.2044@1.2087564 1.2087564 (389.1969, 4779.2866)(390.20297, 1832.8925)(371.18884, 905.635) 19 390.2044 390.2044@1.2087564 - 268.1307@1.2242543 1.2242543 (267.12378, 2115.18)(249.1112, 2413.6067) 10 268.1307 268.1307@1.2242543 - 465.0846@1.229742 1.229742 (464.0774, 2088.15)(465.079, 894.0) 1 465.0846 465.0846@1.229742 - 468.323@1.1674703 1.1674703 (467.31436, 2553.4229)(468.31912, 1130.0883) 10 468.323 468.323@1.1674703 - 507.0553@1.2316496 1.2316496 (506.0484, 1726.6399) 4 507.0553 507.0553@1.2316496 - 445.3206@1.2317437 1.2317437 (444.3133, 920.24) 1 445.3206 445.3206@1.2317437 - 383.303@1.230918 1.230918 (382.29495, 1502.5801)(383.2983, 1098.27) 3 383.303 383.303@1.230918 - 363.1289@1.2327446 1.2327446 (362.1216, 2448.76)(363.1269, 1111.18) 1 363.1289 363.1289@1.2327446 - 624.3653@1.2327446 1.2327446 (623.358, 5890.04)(624.3614, 2521.4) 1 624.3653 624.3653@1.2327446 - 532.2945@1.1593277 1.1593277 (531.2906, 1501.63)(532.2853, 803.115)(533.2703, 1709.26) 2 532.2945 532.2945@1.1593277 - C31 H50 O S2 1.2335086 [ C31 H50 O S2, mfg=79.29, overall=79.29 ] (501.32132, 4611.363)(502.32446, 1796.8871)(503.32742, 1113.545) 22 502.3285 C31 H50 O S2 - 411.2433@1.2387497 1.2387497 (410.236, 2310.1) 1 411.2433 411.2433@1.2387497 - C24 H42 N3 O S2 1.2357736 [ C24 H42 N3 O S2, mfg=88.47, overall=88.47 ] (451.26935, 11708.385)(452.27145, 3629.1309)(453.27448, 1473.2029) 25 452.2768 C24 H42 N3 O S2 - 407.2724@1.2382725 1.2382725 (406.2642, 2122.2634)(407.2713, 1314.47) 6 407.2724 407.2724@1.2382725 - 433.2284@1.2422916 1.2422916 (432.21994, 2319.7974)(433.22296, 1318.47)(414.2109, 1696.13)(415.2068, 694.96) 4 433.2284 433.2284@1.2422916 - 290.1154@1.2449447 1.2449447 (289.1089, 1893.4086)(290.1087, 736.02) 15 290.1154 290.1154@1.2449447 - 357.1968@1.2500454 1.2500454 (356.18814, 2557.3967)(357.18112, 1300.9867) 6 357.1968 357.1968@1.2500454 - PGE3 1,15-lactone 1.2388207 PGE3 1,15-lactone [ C20 H28 O4, mfg=64.41, db=64.28, overall=64.34, Lipid ID=LMFA03010199, METLIN ID=45954 ] (331.19073, 6346.468)(332.19318, 2146.9932) 19 332.1985 PGE3 1,15-lactone - LMFA03010199 389.2594@1.2522246 1.2522246 (777.516, 504.54)(388.25183, 8246.154)(389.2581, 2335.4224) 17 389.2594 389.2594@1.2522246 - 331.1818@1.2529259 1.2529259 (330.17377, 4396.291)(331.18744, 3592.8198) 9 331.1818 331.1818@1.2529259 - 391.2753@1.3001162 1.3001162 (390.26743, 2398.5923)(391.28094, 978.47) 9 391.2753 391.2753@1.3001162 - 335.2134@1.2527539 1.2527539 (334.2062, 1781.1602) 3 335.2134 335.2134@1.2527539 - 333.1974@1.2900574 1.2900574 (332.19006, 5312.015)(333.1926, 1398.0634) 4 333.1974 333.1974@1.2900574 - 361.2279@1.2541536 1.2541536 (360.22, 2696.865)(361.226, 1239.68) 2 361.2279 361.2279@1.2541536 - 130.0379@1.2539707 1.2539707 (129.03015, 21942.086)(130.03314, 1688.69)(131.0352, 1008.22) 3 130.0379 130.0379@1.2539707 - 415.3293@1.2175127 1.2175127 (414.32193, 2573.3152)(415.32416, 1169.6428)(416.323, 518.79) 13 415.3293 415.3293@1.2175127 - 486.2098@1.2547632 1.2547632 (485.2025, 5039.5)(486.2057, 2185.21) 1 486.2098 486.2098@1.2547632 - 363.2435@1.2726206 1.2726206 (362.23666, 5314.9775)(363.2402, 1526.5641) 8 363.2435 363.2435@1.2726206 - 476.1797@1.2553596 1.2553596 (475.17285, 2025.4834)(476.17902, 927.035)(477.1754, 1067.8926) 6 476.1797 476.1797@1.2553596 - 271.2151@1.2549607 1.2549607 (270.20752, 6329.96)(271.21558, 1518.62) 7 271.2151 271.2151@1.2549607 - 438.298@1.2454587 1.2454587 (437.28983, 5834.1973)(438.2922, 1967.9955)(439.2968, 1810.87) 11 438.298 438.298@1.2454587 - 236.1407@1.1914988 1.1914988 (471.2769, 595.07)(271.11447, 1604.2367)(235.13437, 3627.8867)(236.1348, 1123.6658)(217.1226, 1250.31) 13 236.1407 236.1407@1.1914988 - 405.0226@1.2571223 1.2571223 (404.01596, 2801.23)(405.0159, 2378.74) 5 405.0226 405.0226@1.2571223 - 460.2791@1.2602668 1.2602668 (459.27203, 2670.645)(460.2766, 1048.96) 2 460.2791 460.2791@1.2602668 - 450.2599@1.2495768 1.2495768 (449.2487, 2952.69)(450.254, 1612.0133) 4 450.2599 450.2599@1.2495768 - 534.3183@1.2593555 1.2593555 (533.31104, 3190.0173)(534.3141, 1332.3326) 13 534.3183 534.3183@1.2593555 - 524.2912@1.2634363 1.2634363 (523.2834, 1634.49)(524.2839, 885.29) 4 524.2912 524.2912@1.2634363 - 186.1259@1.2446846 1.2446846 (371.2404, 989.63)(185.1184, 3432.2253)(186.12073, 948.25323) 7 186.1259 186.1259@1.2446846 - 500.3145@1.275161 1.275161 (499.30713, 1844.4199)(500.3075, 714.57)(501.3205, 2485.11) 2 500.3145 500.3145@1.275161 - 209.069@1.2819803 1.2819803 (208.06183, 3722.8174) 18 209.069 209.069@1.2819803 - 472.3185@1.2320036 1.2320036 (471.31085, 2476.052)(472.31375, 972.0) 5 472.3185 472.3185@1.2320036 - 330.1102@1.303897 1.303897 (329.10318, 2569.7532) 3 330.1102 330.1102@1.303897 - 500.3133@1.3075832 1.3075832 (499.30582, 2117.577)(500.30933, 864.96) 6 500.3133 500.3133@1.3075832 - 490.3289@1.3410485 1.3410485 (489.32135, 1953.525)(490.3308, 768.83) 2 490.3289 490.3289@1.3410485 - 646.5171@1.3102949 1.3102949 (645.5086, 2140.289)(646.51184, 1131.8588) 10 646.5171 646.5171@1.3102949 - 347.1762@1.3269931 1.3269931 (346.16925, 3240.5488)(347.17926, 995.01996) 10 347.1762 347.1762@1.3269931 - 392.2918@1.3497664 1.3497664 (427.2623, 1097.08)(391.28473, 6034.5615)(392.2884, 2353.2522)(393.2906, 1139.34) 8 392.2918 392.2918@1.3497664 - 118.0626@1.3813746 1.3813746 (117.055595, 4044.6394)(118.0592, 620.82) 13 118.0626 118.0626@1.3813746 - 283.0168@1.3768704 1.3768704 (282.0096, 1561.01) 1 283.0168 283.0168@1.3768704 - 346.2353@1.376352 1.376352 (345.22775, 6285.558)(346.23145, 1776.8365) 5 346.2353 346.2353@1.376352 - 82.042@1.4110734 1.4110734 (81.034676, 2764.7542) 11 82.042 82.042@1.4110734 - 472.318@1.4223127 1.4223127 (471.31125, 3043.309)(472.31567, 1008.632)(473.3256, 511.53) 9 472.318 472.318@1.4223127 - 560.3011@1.3828061 1.3828061 (559.294, 1886.72)(560.2975, 833.485) 2 560.3011 560.3011@1.3828061 - 2,2-Dimethylglutaric acid 1.3846548 2,2-Dimethylglutaric acid [ C7 H12 O4, mfg=75.11, db=75.09, overall=75.10, HMP ID=HMDB02298, METLIN ID=6598 ] (159.06624, 5627.665)(160.069, 813.685)(141.0545, 568.29) 21 160.0734 2,2-Dimethylglutaric acid HMDB02298 - 389.2589@1.3918357 1.3918357 (388.25192, 3661.7607)(389.2553, 1323.3728) 13 389.2589 389.2589@1.3918357 - 314.1269@1.3984857 1.3984857 (313.12003, 3411.1948)(314.12344, 1057.484) 8 314.1269 314.1269@1.3984857 - 546.3219@1.4031411 1.4031411 (545.31433, 5978.6523)(546.3185, 1999.8151)(547.3166, 1025.895) 5 546.3219 546.3219@1.4031411 - 331.1807@1.404265 1.404265 (330.17386, 2398.955)(331.1799, 799.29663) 6 331.1807 331.1807@1.404265 - 204.136@1.4132869 1.4132869 (203.12871, 2636.5173)(204.1322, 637.28) 8 204.136 204.136@1.4132869 - 343.145@1.4155185 1.4155185 (342.13785, 4193.425)(343.14066, 2385.0051) 10 343.145 343.145@1.4155185 - 160.0735@1.431556 1.431556 (159.06622, 4759.122)(160.06961, 1180.27) 18 160.0735 160.0735@1.431556 - 254.1879@1.4375716 1.4375716 (253.18088, 7194.016)(254.18405, 1694.459)(255.1859, 613.85) 15 254.1879 254.1879@1.4375716 - 274.9318@1.4303288 1.4303288 (273.92584, 1219.135) 2 274.9318 274.9318@1.4303288 - C16 H27 Cl O S2 1.4704384 [ C16 H27 Cl O S2, mfg=78.58, overall=78.58 ] (333.11133, 2497.7896)(334.1143, 813.071)(335.10953, 1313.7816) 25 334.1186 C16 H27 Cl O S2 - 348.2508@1.4349232 1.4349232 (347.2435, 2400.28)(348.2464, 797.84) 1 348.2508 348.2508@1.4349232 - C12 H5 Cl3 N5 O12 S 1.4382459 [ C12 H5 Cl3 N5 O12 S, mfg=96.19, overall=96.19 ] (546.8635, 9847.595)(547.8665, 1545.103)(548.8615, 10826.949)(549.86475, 1441.325)(550.86017, 3579.4243)(551.8614, 619.4167) 23 547.8709 C12 H5 Cl3 N5 O12 S - 366.2218@1.4346089 1.4346089 (365.21338, 2737.1538)(366.21683, 977.3971)(367.21625, 597.205) 11 366.2218 366.2218@1.4346089 - 549.8683@1.4398631 1.4398631 (548.8615, 5290.7534)(549.86487, 938.075)(550.8599, 2524.7349) 3 549.8683 549.8683@1.4398631 - 512.3345@1.4753475 1.4753475 (511.32678, 2389.3477)(512.3308, 1024.5834) 4 512.3345 512.3345@1.4753475 - 274.1779@1.4213012 1.4213012 (273.1706, 1528.0676) 4 274.1779 274.1779@1.4213012 - 479.8@1.4517004 1.4517004 (478.79285, 14679.493)(479.7966, 1750.7014)(480.7907, 21003.746)(481.7941, 1939.4657)(482.78867, 10528.635)(483.79166, 969.9233)(484.7865, 1854.3334) 9 479.8 479.8@1.4517004 - 483.7958@1.4527339 1.4527339 (482.7889, 2606.7651) 2 483.7958 483.7958@1.4527339 - 394.2351@1.4557556 1.4557556 (393.22766, 1667.025)(394.23, 876.32) 4 394.2351 394.2351@1.4557556 - 491.8267@1.4579444 1.4579444 (490.8194, 7000.34) 1 491.8267 491.8267@1.4579444 - 408.2872@1.4728755 1.4728755 (443.2552, 1924.18)(407.27957, 9353.9795)(408.28265, 3076.708)(409.283, 1291.91) 7 408.2872 408.2872@1.4728755 - 508.8174@1.454611 1.454611 (507.80984, 4066.6902)(508.8147, 750.24)(509.8087, 2295.67) 6 508.8174 508.8174@1.454611 - 489.829@1.4538513 1.4538513 (488.8218, 11219.284)(489.8247, 1216.415)(490.81982, 12441.535)(491.82336, 1491.25)(492.81793, 4367.54)(493.8208, 482.92) 3 489.829 489.829@1.4538513 - 488.3129@1.434295 1.434295 (487.3065, 1661.1001)(488.3092, 832.15) 3 488.3129 488.3129@1.434295 - 166.0135@1.4609998 1.4609998 (200.9804, 656.88)(165.0064, 5574.638)(166.01491, 1284.0483) 7 166.0135 166.0135@1.4609998 - 344.8646@1.4625983 1.4625983 (343.8575, 1445.86) 4 344.8646 344.8646@1.4625983 - C10 H5 N4 O3 S3 1.4653765 [ C10 H5 N4 O3 S3, mfg=79.11, overall=79.11 ] (323.9437, 5250.1006)(324.94547, 1181.5908)(325.9505, 855.7771) 28 324.951 C10 H5 N4 O3 S3 - 802.0381@1.4617771 1.4617771 (801.03015, 2095.5024)(802.0316, 1045.57) 4 802.0381 802.0381@1.4617771 - Icaritin 3-rhamnoside 1.4621562 Icaritin 3-rhamnoside [ C27 H32 O11, mfg=59.14, db=58.84, overall=58.99, Lipid ID=LMPK12112018, METLIN ID=50434 ] (531.1889, 1811.138)(532.1902, 806.75) 11 532.1963 Icaritin 3-rhamnoside - LMPK12112018 496.1987@1.4649872 1.4649872 (495.19147, 2234.876)(496.19446, 776.16376) 17 496.1987 496.1987@1.4649872 - 518.1812@1.4650788 1.4650788 (517.1739, 1835.0)(518.1767, 708.5533) 12 518.1812 518.1812@1.4650788 - 3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid 1.4701248 3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid [ C24 H38 O5, mfg=81.23, db=81.08, overall=81.15, METLIN ID=42916 ] (811.53577, 4648.96)(812.53796, 2347.125)(813.551, 2704.56)(441.24155, 4818.447)(442.244, 2859.24)(405.26416, 24545.875)(406.2675, 6858.1216) 12 406.2715 3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid - 314.1273@1.484859 1.484859 (313.11963, 1654.6226)(314.1227, 868.84) 4 314.1273 314.1273@1.484859 - 454.2927@1.4859393 1.4859393 (453.28525, 14481.083)(454.2886, 4593.0566)(455.29123, 2143.5334)(456.2941, 764.37) 21 454.2927 454.2927@1.4859393 - 348.1938@1.4919761 1.4919761 (347.1865, 1209.12) 1 348.1938 348.1938@1.4919761 - 466.2455@1.4949789 1.4949789 (465.2382, 1237.24) 1 466.2455 466.2455@1.4949789 - 476.2745@1.4812136 1.4812136 (475.26694, 2628.7)(476.2727, 749.76337) 4 476.2745 476.2745@1.4812136 - PS(12:0/22:0) 1.520983 PS(12:0/22:0) [ C40 H78 N O10 P, db=21.63, overall=21.63, Lipid ID=LMGP03010938, METLIN ID=78602 ] (762.53424, 3704.298)(763.5368, 2101.1804)(764.54816, 4113.52)(765.55194, 2028.9567)(766.55365, 838.87665) 25 763.5415 PS(12:0/22:0) - LMGP03010938 390.0291@1.5180006 1.5180006 (389.0219, 1845.71) 1 390.0291 390.0291@1.5180006 - 324.951@1.5098372 1.5098372 (323.94363, 2722.3801)(324.9451, 874.18)(325.9516, 853.87) 3 324.951 324.951@1.5098372 - 294.1469@1.5270091 1.5270091 (293.1396, 2650.12)(294.1435, 721.01) 1 294.1469 294.1469@1.5270091 - 185.0258@1.5314193 1.5314193 (184.0188, 1259.99) 2 185.0258 185.0258@1.5314193 - 336.1159@1.4992449 1.4992449 (335.1089, 1468.9) 2 336.1159 336.1159@1.4992449 - 254.1881@1.5540084 1.5540084 (253.1808, 9560.5)(254.18411, 2825.63) 3 254.1881 254.1881@1.5540084 - 569.2518@1.556252 1.556252 (568.24414, 1798.7549)(569.2475, 534.55) 2 569.2518 569.2518@1.556252 - 541.2197@1.5751965 1.5751965 (540.2128, 2404.2703)(541.2174, 890.75) 15 541.2197 541.2197@1.5751965 - 402.1887@1.5593283 1.5593283 (401.18106, 3588.234)(402.1848, 1093.105) 5 402.1887 402.1887@1.5593283 - 410.1741@1.4665983 1.4665983 (409.16803, 1216.53)(410.1646, 622.98) 4 410.1741 410.1741@1.4665983 - 60.021@1.566639 1.566639 (59.013687, 7188.3423) 31 60.021 60.021@1.566639 - 389.0606@1.5921111 1.5921111 (388.05307, 7942.78)(389.0562, 1697.99) 3 389.0606 389.0606@1.5921111 - 343.1452@1.5665528 1.5665528 (342.1378, 4026.9978) 9 343.1452 343.1452@1.5665528 - 246.1468@1.5710514 1.5710514 (245.1395, 1313.39) 1 246.1468 246.1468@1.5710514 - 736.2329@1.5841843 1.5841843 (735.2254, 1492.5658)(736.22687, 714.14716) 10 736.2329 736.2329@1.5841843 - C3 H3 N3 O 1.5658398 [ C3 H3 N3 O, mfg=60.66, overall=60.66 ] (96.02032, 8612.953)(97.02863, 857.9475)(98.0249, 1327.94) 26 97.0276 C3 H3 N3 O - 166.0132@1.5813334 1.5813334 (165.00594, 6676.8687)(166.01465, 1140.7971) 8 166.0132 166.0132@1.5813334 - C18 H4 N3 O5 1.5826439 [ C18 H4 N3 O5, mfg=68.58, overall=68.58 ] (341.00793, 2812.5347)(342.01025, 896.61053) 25 342.0151 C18 H4 N3 O5 - 697.3657@1.5840638 1.5840638 (696.3584, 1574.73) 1 697.3657 697.3657@1.5840638 - 272.2351@1.5498384 1.5498384 (271.22772, 3319.091)(272.23108, 913.74005) 10 272.2351 272.2351@1.5498384 - 391.9545@1.5847203 1.5847203 (390.947, 1973.37)(391.9487, 687.77997) 12 391.9545 391.9545@1.5847203 - Convicine 1.5876749 C08430 Convicine [ C10 H15 N3 O8, mfg=68.80, db=68.73, overall=68.76, CAS ID=19286-37-4, KEGG ID=C08430, METLIN ID=66969 ] 19286-37-4 (304.07867, 3820.0154)(305.08102, 857.5682) 32 305.0861 Convicine - 532.3063@1.598233 1.598233 (567.2729, 1795.9)(531.2992, 3184.355)(532.3019, 1559.96) 2 532.3063 532.3063@1.598233 - 942.5455@1.5950744 1.5950744 (941.5383, 2661.56)(942.5412, 1806.36) 1 942.5455 942.5455@1.5950744 - 798.1018@1.5980774 1.5980774 (797.0946, 7851.7)(798.0948, 2741.94)(799.0952, 689.69) 1 798.1018 798.1018@1.5980774 - 186.9694@1.5688254 1.5688254 (185.9622, 3789.8972)(186.96498, 967.7972) 12 186.9694 186.9694@1.5688254 - 844.104@1.5990098 1.5990098 (843.0991, 1504.4651)(844.1041, 732.27) 2 844.104 844.104@1.5990098 - 569.2545@1.6047722 1.6047722 (568.2462, 1883.7981)(569.2488, 770.955) 5 569.2545 569.2545@1.6047722 - C10 H7 N5 S 1.5922068 [ C10 H7 N5 S, mfg=95.31, overall=95.31 ] (457.07803, 17877.85)(458.0802, 5335.09)(459.0777, 2174.75)(460.0787, 396.04)(228.03728, 50884.883)(229.04001, 5618.3936)(230.03984, 4320.254)(231.0354, 701.36) 32 229.0449 C10 H7 N5 S - 517.196@1.5849391 1.5849391 (516.189, 2728.3286)(517.1918, 982.33545) 21 517.196 517.196@1.5849391 - 185.0432@1.6058872 1.6058872 (184.0357, 1880.81) 2 185.0432 185.0432@1.6058872 - 555.2361@1.6087507 1.6087507 (554.2291, 3498.04)(555.2311, 1156.8425) 4 555.2361 555.2361@1.6087507 - 280.1344@1.6389817 1.6389817 (279.12656, 2077.341)(280.12994, 810.315) 9 280.1344 280.1344@1.6389817 - 517.1964@1.6480111 1.6480111 (516.1888, 2110.125)(517.1924, 978.7324) 6 517.1964 517.1964@1.6480111 - 173.1054@1.6454024 1.6454024 (172.0979, 3345.7642)(173.1008, 835.17) 18 173.1054 173.1054@1.6454024 - 540.25@1.6557707 1.6557707 (539.2427, 2355.4924)(540.2426, 991.4892) 24 540.25 540.25@1.6557707 - C32 H30 N10 1.6479573 [ C32 H30 N10, mfg=67.12, overall=67.12 ] (553.2581, 2325.7637)(554.2579, 1009.31635) 33 554.2654 C32 H30 N10 - 568.2808@1.6278548 1.6278548 (567.27356, 1600.3777)(568.27246, 910.152) 22 568.2808 568.2808@1.6278548 - 636.3612@1.6708312 1.6708312 (635.3537, 2952.577)(636.35675, 1649.3467) 6 636.3612 636.3612@1.6708312 - 455.2958@1.697175 1.697175 (454.2885, 4078.34) 1 455.2958 455.2958@1.697175 - 546.3219@1.6978276 1.6978276 (545.31433, 3173.5962)(546.31775, 1283.54) 5 546.3219 546.3219@1.6978276 - 404.9117@1.7051831 1.7051831 (403.9044, 792.35) 1 404.9117 404.9117@1.7051831 - 476.2741@1.7007955 1.7007955 (475.26703, 3774.0442)(476.26907, 1516.4318)(477.2777, 683.87) 10 476.2741 476.2741@1.7007955 - 388.0604@1.7187884 1.7187884 (387.0527, 2402.4402)(388.04575, 926.82) 5 388.0604 388.0604@1.7187884 - 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene 1.7098279 C14804 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene [ C20 H24 N4 O9 S, mfg=65.13, db=64.72, overall=64.92, KEGG ID=C14804, METLIN ID=70336 ] (495.11777, 3860.1443)(496.12103, 1123.1274) 25 496.1255 1-Nitro-7-glutathionyl-8-hydroxy-7,8-dihydronaphthalene - 652.3565@1.7089093 1.7089093 (651.3492, 4884.421)(652.3518, 2414.5732)(653.35504, 1613.635) 13 652.3565 652.3565@1.7089093 - C34 H40 N3 O S2 1.7135799 [ C34 H40 N3 O S2, mfg=90.93, overall=90.93 ] (569.2532, 4092.2883)(570.25635, 1446.9874)(571.2568, 766.6617) 35 570.2604 C34 H40 N3 O S2 - 558.3398@1.7162827 1.7162827 (557.33264, 4061.1125)(558.33575, 1399.1549) 4 558.3398 558.3398@1.7162827 - 538.2522@1.7148069 1.7148069 (537.24567, 1447.388) 5 538.2522 538.2522@1.7148069 - 427.1092@1.7161655 1.7161655 (426.10187, 2022.176)(427.1054, 860.33) 5 427.1092 427.1092@1.7161655 - 217.969@1.7214769 1.7214769 (216.96191, 2696.606)(217.95985, 806.4713)(218.96143, 820.8433) 19 217.969 217.969@1.7214769 - 79.9262@1.724062 1.724062 (78.918945, 6919.25) 2 79.9262 79.9262@1.724062 - 318.1214@1.7206553 1.7206553 (317.11407, 2183.0818)(318.1175, 828.83) 6 318.1214 318.1214@1.7206553 - 252.136@1.7200447 1.7200447 (251.12842, 3037.1902)(252.13173, 1053.185) 9 252.136 252.136@1.7200447 - 228.0038@1.7485993 1.7485993 (226.9963, 8795.585)(228.00052, 904.96497)(228.99371, 3457.1902) 4 228.0038 228.0038@1.7485993 - 249.0061@1.7191051 1.7191051 (247.99963, 2005.7559)(249.0, 948.745) 5 249.0061 249.0061@1.7191051 - 249.0907@1.7245612 1.7245612 (248.0828, 1471.025) 2 249.0907 249.0907@1.7245612 - 302.1189@1.7408005 1.7408005 (301.11172, 1753.18) 3 302.1189 302.1189@1.7408005 - 765.5568@1.7637942 1.7637942 (764.54816, 4260.2803)(765.5521, 2577.34) 2 765.5568 765.5568@1.7637942 - Spironolactone 1.7677959 C07310 Spironolactone [ C24 H32 O4 S, mfg=56.78, db=56.34, overall=56.56, CAS ID=52-01-7, KEGG ID=C07310, METLIN ID=2481 ] 52-01-7 (415.19672, 2839.6658)(416.2004, 1024.7051) 7 416.2042 Spironolactone - 218.1151@1.7711091 1.7711091 (217.10765, 2177.1726) 4 218.1151 218.1151@1.7711091 - Pantoic acid 1.8465428 C00522 Pantoic acid [ C6 H12 O4, mfg=47.62, db=47.62, overall=47.62, CAS ID=1112-33-0, KEGG ID=C00522, METLIN ID=309 ] 1112-33-0 (147.06627, 2643.108)(129.0553, 655.37) 17 148.0736 Pantoic acid - 822.5036@1.8389877 1.8389877 (821.4956, 2499.4521)(822.4994, 1464.5388)(823.50104, 834.0675) 23 822.5036 822.5036@1.8389877 - 382.0763@1.8172939 1.8172939 (381.07407, 2252.7)(382.07535, 712.21) 4 382.0763 382.0763@1.8172939 - 309.081@1.8447059 1.8447059 (308.07355, 2103.3252)(309.0875, 708.4) 12 309.081 309.081@1.8447059 - PS(18:1(9Z)/16:1(9Z)) 1.8543673 PS(18:1(9Z)/16:1(9Z)) [ C40 H74 N O10 P, db=79.48, overall=79.48, Lipid ID=LMGP03010881, METLIN ID=78545 ] (794.47687, 2966.1426)(795.4803, 1576.1401)(796.47687, 1518.9254)(797.4778, 941.21246) 27 795.4842 PS(18:1(9Z)/16:1(9Z)) - LMGP03010881 518.291@1.8843367 1.8843367 (517.2837, 3137.51)(518.2868, 1132.04) 2 518.291 518.291@1.8843367 - 508.3387@1.8693511 1.8693511 (507.3314, 2574.71)(508.3361, 970.64) 1 508.3387 508.3387@1.8693511 - 532.3495@1.8773595 1.8773595 (531.3422, 1907.0) 1 532.3495 532.3495@1.8773595 - 666.3836@1.8783605 1.8783605 (665.3763, 1277.63) 1 666.3836 666.3836@1.8783605 - 948.3626@1.8824424 1.8824424 (947.3565, 1523.4066)(948.35785, 857.33496) 3 948.3626 948.3626@1.8824424 - 768.3378@1.882779 1.882779 (767.3312, 3266.21)(768.3343, 1490.6515)(769.338, 571.6) 8 768.3378 768.3378@1.882779 - 549.2144@1.8882394 1.8882394 (548.20746, 3497.4653)(549.21, 1554.6799)(550.2133, 972.14) 4 549.2144 549.2144@1.8882394 - 1018.5806@1.8854923 1.8854923 (1017.5746, 3350.5774)(1018.57697, 2406.8865)(1019.5791, 1252.36) 4 1018.5806 1018.5806@1.8854923 - 838.556@1.8895155 1.8895155 (837.54913, 15690.879)(838.55206, 8426.433)(839.5548, 3458.895)(840.5591, 1673.2349) 6 838.556 838.556@1.8895155 - 816.5741@1.8906977 1.8906977 (815.5669, 6682.38)(816.569, 3699.138)(817.5728, 4233.04)(818.5748, 857.91) 5 816.5741 816.5741@1.8906977 - 613.308@1.8914528 1.8914528 (612.3008, 2239.286)(613.3028, 1116.8368) 5 613.308 613.308@1.8914528 - 178.0847@1.8919375 1.8919375 (177.07755, 2115.8179) 5 178.0847 178.0847@1.8919375 - 466.2454@1.8958734 1.8958734 (465.23816, 4363.6206)(466.2416, 1453.2659)(467.2357, 1960.458)(468.2385, 464.41) 6 466.2454 466.2454@1.8958734 - 246.0857@1.8874497 1.8874497 (245.07831, 2054.07) 2 246.0857 246.0857@1.8874497 - 479.2703@1.9003837 1.9003837 (478.263, 2782.61)(479.2665, 644.58) 1 479.2703 479.2703@1.9003837 - 408.2869@1.900159 1.900159 (815.5671, 90050.19)(816.5704, 46851.45)(817.5729, 13870.3)(818.5764, 3194.31)(819.5772, 471.6)(443.25613, 4921.2983)(444.25946, 1745.682)(445.25397, 2020.885)(407.27982, 23621.252)(408.28314, 7060.867)(409.28555, 2778.1218)(410.2895, 794.35) 17 408.2869 408.2869@1.900159 - 454.2926@1.9020153 1.9020153 (453.28525, 7088.185)(454.28937, 2166.688)(455.2894, 1060.365) 6 454.2926 454.2926@1.9020153 - 493.2651@1.906657 1.906657 (492.25748, 3009.084)(493.26077, 1118.4966) 5 493.2651 493.2651@1.906657 - C39 H73 N4 O S3 1.9090002 [ C39 H73 N4 O S3, mfg=82.83, overall=82.83 ] (708.487, 3141.0403)(709.4906, 1597.4174)(710.4913, 995.116) 18 709.4944 C39 H73 N4 O S3 - 74.037@1.9235965 1.9235965 (73.029755, 4743.835) 2 74.037 74.037@1.9235965 - 172.0481@1.9349294 1.9349294 (171.04114, 2317.655) 4 172.0481 172.0481@1.9349294 - dihydrophaseic acid 1.9342897 C15971 dihydrophaseic acid [ C15 H22 O5, mfg=37.70, db=47.85, overall=42.77, KEGG ID=C15971, METLIN ID=53368 ] (317.1143, 3647.83)(318.11743, 1071.7775) 21 318.1215 dihydrophaseic acid - 274.1317@1.9407746 1.9407746 (273.12473, 1963.4467)(255.1135, 1647.08) 3 274.1317 274.1317@1.9407746 - 502.3069@1.9467123 1.9467123 (501.29962, 4478.165)(502.30273, 1384.4075)(503.31216, 1112.4266) 4 502.3069 502.3069@1.9467123 - 145.0527@1.9633834 1.9633834 (144.04553, 4154.3584)(145.04951, 1328.99) 17 145.0527 145.0527@1.9633834 - 256.0519@1.9531198 1.9531198 (255.04463, 4235.007)(256.0489, 828.94) 3 256.0519 256.0519@1.9531198 - 500.2914@1.999489 1.999489 (499.2842, 3066.48)(500.2889, 1009.73) 1 500.2914 500.2914@1.999489 - 607.4147@2.026518 2.026518 (606.4074, 1260.77) 1 607.4147 607.4147@2.026518 - 205.0254@2.0513823 2.0513823 (204.01808, 11155.561) 7 205.0254 205.0254@2.0513823 - 318.1211@2.03753 2.03753 (317.1138, 1975.64) 1 318.1211 318.1211@2.03753 - 274.1321@2.0400574 2.0400574 (273.12524, 1642.5034)(255.1143, 2570.0) 3 274.1321 274.1321@2.0400574 - 283.2155@2.0585525 2.0585525 (282.2082, 1802.93) 1 283.2155 283.2155@2.0585525 - C7 H8 Cl N3 O3 2.1111238 [ C7 H8 Cl N3 O3, mfg=47.46, overall=47.46 ] (216.01833, 5818.2065) 22 217.0253 C7 H8 Cl N3 O3 - N2-Acetyl-L-aminoadipate 2.1113331 C12986 N2-Acetyl-L-aminoadipate [ C8 H13 N O5, mfg=45.88, db=41.07, overall=43.47, CAS ID=, KEGG ID=C12986, METLIN ID=63446 ] (238.04813, 1936.0688)(202.07089, 6454.797) 14 203.0793 N2-Acetyl-L-aminoadipate - 518.217@2.115615 2.115615 (517.2097, 1059.94) 1 518.217 518.217@2.115615 - 284.0757@2.1157928 2.1157928 (283.06738, 3326.8281)(284.07285, 945.5867)(285.0734, 952.07) 11 284.0757 284.0757@2.1157928 - 281.1991@2.1193426 2.1193426 (280.19168, 4171.9663)(281.1946, 1120.75) 3 281.1991 281.1991@2.1193426 - 514.2625@2.117617 2.117617 (513.2552, 1332.3)(514.2589, 814.87)(515.2668, 1320.49) 1 514.2625 514.2625@2.117617 - 318.0249@2.1191347 2.1191347 (317.0174, 2699.0525)(299.00842, 2018.7367) 8 318.0249 318.0249@2.1191347 - 265.048@2.1307142 2.1307142 (264.04065, 4214.5786) 18 265.048 265.048@2.1307142 - 289.9929@2.120173 2.120173 (288.98563, 3335.4421)(289.98663, 1113.515)(270.9759, 3377.0)(271.9791, 1206.58) 10 289.9929 289.9929@2.120173 - 345.0177@2.1247842 2.1247842 (344.01147, 915.605) 2 345.0177 345.0177@2.1247842 - 266.0445@2.1198359 2.1198359 (265.0373, 6476.1353)(266.03882, 1991.845)(267.03583, 2810.155) 2 266.0445 266.0445@2.1198359 - 227.1518@2.1177793 2.1177793 (226.14494, 3366.4636)(227.1445, 1101.34) 8 227.1518 227.1518@2.1177793 - C34 H60 N3 O2 S2 2.0607257 [ C34 H60 N3 O2 S2, mfg=83.93, overall=83.93 ] (605.40485, 2436.3044)(606.4083, 1106.6405)(607.4097, 626.3) 27 606.4122 C34 H60 N3 O2 S2 - 116.9516@2.1185653 2.1185653 (115.94445, 6184.177)(97.93322, 1400.7429) 34 116.9516 116.9516@2.1185653 - 176.0857@2.1193576 2.1193576 (175.078, 1188.985)(157.068, 18074.67)(158.07254, 1708.165)(159.06625, 1378.735) 2 176.0857 176.0857@2.1193576 - 202.9642@2.1205778 2.1205778 (201.95718, 8306.119)(202.95706, 2327.0198)(203.94676, 2195.0447) 13 202.9642 202.9642@2.1205778 - 145.0733@2.1206274 2.1206274 (144.06548, 8773.068) 23 145.0733 145.0733@2.1206274 - 511.2606@2.1226225 2.1226225 (510.2533, 1634.88) 1 511.2606 511.2606@2.1226225 - 107.9882@2.1294901 2.1294901 (214.9652, 805.41)(106.98088, 3729.9973) 14 107.9882 107.9882@2.1294901 - 243.1834@2.1234572 2.1234572 (242.17628, 1975.4751)(243.1695, 827.65) 8 243.1834 243.1834@2.1234572 - 135.0143@2.1237402 2.1237402 (134.00691, 37959.11)(135.01033, 3647.9424)(136.0033, 2566.3425) 12 135.0143 135.0143@2.1237402 - Tropicamide 2.1231537 Tropicamide [ C17 H20 N2 O2, mfg=38.66, db=62.43, overall=50.54, CAS ID=1508-75-4, METLIN ID=43367 ] 1508-75-4 (319.12015, 5403.8213)(320.12564, 1349.0154)(321.1308, 2136.93) 20 320.1278 Tropicamide - 319.1308@2.121338 2.121338 (318.12338, 1832.4275) 4 319.1308 319.1308@2.121338 - 324.1063@2.1306028 2.1306028 (323.0967, 1772.6068)(305.0893, 3328.84) 3 324.1063 324.1063@2.1306028 - 344.1288@2.129257 2.129257 (343.12207, 1652.3259)(344.13046, 815.7767) 7 344.1288 344.1288@2.129257 - 400.1199@2.1310134 2.1310134 (399.11334, 1674.795)(400.1174, 817.89) 2 400.1199 400.1199@2.1310134 - 314.0483@2.1285386 2.1285386 (313.0408, 3423.735)(314.04437, 799.515) 8 314.0483 314.0483@2.1285386 - 250.039@2.1259115 2.1259115 (249.03162, 4206.817)(250.02881, 1346.1941)(251.03767, 1364.705) 14 250.039 250.039@2.1259115 - 358.074@2.1393716 2.1393716 (357.06644, 4301.6187)(358.069, 1405.3025) 6 358.074 358.074@2.1393716 - 228.0037@2.1539896 2.1539896 (226.99658, 5423.471)(227.9987, 811.96)(229.004, 2735.49) 12 228.0037 228.0037@2.1539896 - 261.0898@2.135173 2.135173 (260.08228, 10226.731) 23 261.0898 261.0898@2.135173 - 290.1175@2.139839 2.139839 (289.1101, 42429.78)(290.11295, 5492.306)(291.11472, 1518.1746) 25 290.1175 290.1175@2.139839 - 319.0124@2.1362908 2.1362908 (318.00543, 1830.9712)(319.00845, 887.66003) 9 319.0124 319.0124@2.1362908 - Trp Thr Tyr 2.1459084 Trp Thr Tyr [ C24 H28 N4 O6, mfg=61.45, db=61.30, overall=61.38, METLIN ID=19936 ] (467.1938, 2238.858)(468.19785, 1022.9666) 14 468.2011 Trp Thr Tyr - 283.2148@2.1415982 2.1415982 (318.18372, 1397.2201)(282.20728, 4069.1702)(283.2129, 1206.85) 8 283.2148 283.2148@2.1415982 - 402.1889@2.1561065 2.1561065 (401.1814, 1701.87)(402.1833, 863.74) 4 402.1889 402.1889@2.1561065 - 354.1346@2.151808 2.151808 (353.12616, 1710.9551) 4 354.1346 354.1346@2.151808 - 189.0675@2.1509235 2.1509235 (377.1254, 2668.732)(224.0385, 2179.264)(188.06033, 1533.0573) 18 189.0675 189.0675@2.1509235 - 2-Oxo-7-methylthioheptanoic acid - 2.1569676 2.1569676 C17220 2-Oxo-7-methylthioheptanoic acid [ C8 H14 O3 S, mfg=43.37, db=81.04, overall=62.20, CAS ID=, KEGG ID=C17220, METLIN ID=64499 ] (225.03477, 6933.7856)(226.03839, 1280.1194)(227.03157, 2701.3152) 16 226.0422 2-Oxo-7-methylthioheptanoic acid - 2.1569676 - 448.2599@2.1589713 2.1589713 (447.25287, 2340.5)(448.2559, 887.68) 2 448.2599 448.2599@2.1589713 - 507.1802@2.1597435 2.1597435 (542.1494, 1421.5499)(506.1729, 4290.1826) 4 507.1802 507.1802@2.1597435 - 384.1497@2.161888 2.161888 (383.1427, 3096.522)(384.1452, 906.81274)(385.13977, 1361.3063) 11 384.1497 384.1497@2.161888 - 611.1536@2.1616654 2.1616654 (646.1225, 1895.28)(610.1471, 1218.56) 1 611.1536 611.1536@2.1616654 - 612.1517@2.1580846 2.1580846 (647.1207, 2142.656)(648.12463, 1049.71)(649.1218, 917.21)(611.1434, 2212.7458)(612.1458, 1079.7749) 5 612.1517 612.1517@2.1580846 - 457.1108@2.1567893 2.1567893 (456.10367, 1461.052)(438.093, 860.72) 5 457.1108 457.1108@2.1567893 - 370.1337@2.161192 2.161192 (369.12683, 3364.225)(370.12793, 930.214)(371.12253, 1465.158)(372.1282, 197.92) 10 370.1337 370.1337@2.161192 - 371.0197@2.1569016 2.1569016 (370.0117, 1410.1768) 3 371.0197 371.0197@2.1569016 - 303.0223@2.1644905 2.1644905 (302.01486, 2881.469)(303.014, 947.99)(304.0148, 894.85) 12 303.0223 303.0223@2.1644905 - 281.199@2.1636674 2.1636674 (280.1917, 3333.65) 1 281.199 281.199@2.1636674 - 234.0725@2.134289 2.134289 (269.0416, 2408.61)(270.0505, 992.7)(271.0393, 893.96)(233.0641, 1938.8033) 3 234.0725 234.0725@2.134289 - 508.339@2.1647732 2.1647732 (543.3091, 1359.96)(507.33057, 2364.0867)(508.3347, 1595.48) 3 508.339 508.339@2.1647732 - Minosaminomycin 2.2099528 C17969 Minosaminomycin [ C25 H46 N8 O10, mfg=39.83, db=60.43, overall=50.13, CAS ID=51746-09-9, KEGG ID=C17969, METLIN ID=71965 ] 51746-09-9 (653.3007, 3783.75)(654.30426, 1579.9901)(655.3098, 615.62) 10 654.3082 Minosaminomycin - 374.1464@2.168521 2.168521 (373.13995, 1349.995) 2 374.1464 374.1464@2.168521 - 304.1336@2.1726775 2.1726775 (303.1263, 3136.07) 1 304.1336 304.1336@2.1726775 - 290.1175@2.1756809 2.1756809 (289.1102, 12669.94)(290.1133, 1867.42) 1 290.1175 290.1175@2.1756809 - 93.9353@2.178475 2.178475 (92.92804, 7698.853) 8 93.9353 93.9353@2.178475 - 352.1336@2.177683 2.177683 (351.1264, 1444.76) 1 352.1336 352.1336@2.177683 - 80.9647@2.1786842 2.1786842 (79.9574, 10266.41) 1 80.9647 80.9647@2.1786842 - 206.847@2.1820326 2.1820326 (205.83984, 1779.5933) 9 206.847 206.847@2.1820326 - 231.077@2.2052164 2.2052164 (230.0699, 7101.435) 2 231.077 231.077@2.2052164 - 255.1838@2.2047563 2.2047563 (254.17639, 2976.6152)(255.17859, 947.43) 2 255.1838 255.1838@2.2047563 - 179.8654@2.2040842 2.2040842 (178.85843, 1830.7251)(179.86, 604.17)(180.8592, 1082.86) 4 179.8654 179.8654@2.2040842 - 726.5634@2.2305298 2.2305298 (725.55664, 1167.54)(726.5593, 786.77) 2 726.5634 726.5634@2.2305298 - 318.1251@2.272254 2.272254 (353.09076, 1950.8574)(317.11658, 1917.623)(318.11908, 748.98)(319.1167, 768.06006) 13 318.1251 318.1251@2.272254 - 274.1321@2.2387242 2.2387242 (273.12442, 1866.158)(255.1145, 2105.07)(256.1198, 632.74)(257.1212, 865.58) 5 274.1321 274.1321@2.2387242 - 293.9837@2.3215241 2.3215241 (292.97635, 2552.696)(293.98016, 690.32666)(294.9778, 1001.69) 5 293.9837 293.9837@2.3215241 - 257.199@2.2684104 2.2684104 (256.1919, 2349.41)(257.1936, 795.42) 2 257.199 257.199@2.2684104 - 231.0774@2.2730117 2.2730117 (230.07, 7474.09) 2 231.0774 231.0774@2.2730117 - Carboxyprimaquine - 2.2894254 2.2894254 Carboxyprimaquine [ C15 H18 N2 O3, mfg=47.58, db=70.13, overall=58.86, CAS ID=77229-68-6, METLIN ID=2082 ] 77229-68-6 (309.10104, 4277.584)(310.10468, 971.3859)(311.10117, 718.42596) 26 310.1082 Carboxyprimaquine - 2.2894254 - 307.0657@2.2828 2.2828 (306.0584, 1136.88) 1 307.0657 307.0657@2.2828 - 292.9869@2.2797954 2.2797954 (291.9799, 1612.614) 5 292.9869 292.9869@2.2797954 - 174.0201@2.289808 2.289808 (347.0349, 1181.61)(173.0117, 1232.21) 1 174.0201 174.0201@2.289808 - 10-Oxabenzo[def]chrysen-9-one 2.2907298 C18281 10-Oxabenzo[def]chrysen-9-one [ C19 H10 O2, mfg=73.90, db=73.89, overall=73.90, KEGG ID=C18281, METLIN ID=72125 ] (269.05896, 3538.565)(270.06396, 761.72504)(251.0442, 690.04) 19 270.066 10-Oxabenzo[def]chrysen-9-one - 255.1838@2.295102 2.295102 (290.15356, 1275.6299)(254.1764, 4429.838)(255.18047, 1081.6884) 8 255.1838 255.1838@2.295102 - 331.0929@2.313835 2.313835 (330.0856, 1056.24) 1 331.0929 331.0929@2.313835 - 321.9793@2.41167 2.41167 (320.9719, 1100.1835) 3 321.9793 321.9793@2.41167 - 508.3389@2.3568835 2.3568835 (507.3316, 2068.52)(508.3354, 711.37) 1 508.3389 508.3389@2.3568835 - 292.9871@2.41225 2.41225 (291.9798, 2217.95) 5 292.9871 292.9871@2.41225 - 299.9586@2.4163194 2.4163194 (298.95123, 1073.5549) 2 299.9586 299.9586@2.4163194 - 3-Methyl-2-oxovaleric acid 2.4238033 C00671 3-Methyl-2-oxovaleric acid [ C6 H10 O3, mfg=76.36, db=76.35, overall=76.35, CAS ID=1460-34-0, KEGG ID=C00671, HMP ID=HMDB00491, METLIN ID=5478 ] 1460-34-0 (259.1196, 990.18)(129.05579, 9518.258)(130.06033, 1139.7964) 19 130.0632 3-Methyl-2-oxovaleric acid HMDB00491 - 299.961@2.462003 2.462003 (298.9537, 876.86) 1 299.961 299.961@2.462003 - 284.0369@2.4740167 2.4740167 (319.0063, 944.7)(283.0296, 1338.22) 1 284.0369 284.0369@2.4740167 - 578.3823@2.4800236 2.4800236 (577.375, 2031.71)(578.3776, 788.3) 1 578.3823 578.3823@2.4800236 - 239.1527@2.480166 2.480166 (238.14519, 2278.6353)(239.15007, 669.64667) 10 239.1527 239.1527@2.480166 - 227.1525@2.4900775 2.4900775 (262.1199, 1034.18)(226.14516, 2506.4402)(227.1475, 814.68) 6 227.1525 227.1525@2.4900775 - 206.0217@2.4688864 2.4688864 (205.0146, 1579.905) 2 206.0217 206.0217@2.4688864 - 267.9867@2.4724596 2.4724596 (266.97964, 3885.4644)(267.97986, 853.9275) 7 267.9867 267.9867@2.4724596 - 264.0104@2.4924667 2.4924667 (263.00308, 4411.882) 5 264.0104 264.0104@2.4924667 - 323.0837@2.517481 2.517481 (322.07635, 1032.73) 2 323.0837 323.0837@2.517481 - 292.0965@2.5317533 2.5317533 (291.0887, 3904.05)(292.0916, 1424.37)(293.0824, 1500.49) 4 292.0965 292.0965@2.5317533 - 237.0164@2.5372043 2.5372043 (236.00899, 3285.127) 10 237.0164 237.0164@2.5372043 - 276.0639@2.5567653 2.5567653 (275.05676, 2573.1133) 3 276.0639 276.0639@2.5567653 - 164.0475@2.4977355 2.4977355 (163.04024, 2976.95)(164.0433, 958.85504) 3 164.0475 164.0475@2.4977355 - C7 H12 N3 O2 S 2.5392032 [ C7 H12 N3 O2 S, mfg=93.07, overall=93.07 ] (201.05785, 28855.11)(202.05959, 3068.9663)(203.06155, 1237.925) 24 202.0651 C7 H12 N3 O2 S - 271.9826@2.5322702 2.5322702 (270.97586, 3198.3933)(271.9778, 762.12)(272.9745, 448.3) 3 271.9826 271.9826@2.5322702 - 278.081@2.502541 2.502541 (277.0737, 11461.75)(278.07568, 2988.27)(279.069, 5990.935)(280.0728, 1073.18) 3 278.081 278.081@2.502541 - 194.0057@2.5340855 2.5340855 (387.0024, 922.04)(192.9986, 3468.4) 1 194.0057 194.0057@2.5340855 - 249.8876@2.562794 2.562794 (248.88075, 1326.2866) 3 249.8876 249.8876@2.562794 - 320.0362@2.5380902 2.5380902 (319.0289, 2557.95) 1 320.0362 320.0362@2.5380902 - 140.992@2.5398219 2.5398219 (139.9848, 3484.9744) 17 140.992 140.992@2.5398219 - 222.0195@2.603819 2.603819 (221.0123, 4647.1025)(222.01361, 985.3024) 4 222.0195 222.0195@2.603819 - 294.0411@2.5499406 2.5499406 (293.03357, 4546.06)(294.0356, 634.56) 4 294.0411 294.0411@2.5499406 - 262.0863@2.5718794 2.5718794 (261.07858, 2900.7114)(262.0851, 582.19) 8 262.0863 262.0863@2.5718794 - 189.0532@2.6312652 2.6312652 (188.04582, 71294.625)(189.0468, 14343.556)(190.051, 1026.795) 4 189.0532 189.0532@2.6312652 - 320.0369@2.6059546 2.6059546 (319.02887, 2082.155)(320.0212, 1067.99) 2 320.0369 320.0369@2.6059546 - 945.0211@2.6595376 2.6595376 (944.01196, 1329.395)(945.00916, 799.815)(946.0095, 318.97) 2 945.0211 945.0211@2.6595376 - 548.2992@2.741325 2.741325 (547.2919, 1635.36) 1 548.2992 548.2992@2.741325 - 403.177@2.7467601 2.7467601 (402.16995, 6912.376)(403.17487, 1672.9099)(404.17072, 895.4) 16 403.177 403.177@2.7467601 - 495.2646@2.7511408 2.7511408 (494.25714, 3880.585)(495.2607, 1298.1274) 4 495.2646 495.2646@2.7511408 - 497.28@2.7252443 2.7252443 (496.27292, 14497.929)(497.27652, 4166.7217)(498.27713, 1341.83) 6 497.28 497.28@2.7252443 - 511.2615@2.7435663 2.7435663 (510.25333, 3251.08)(511.25665, 1379.4299)(512.2681, 5346.83)(513.2722, 1428.51) 3 511.2615 511.2615@2.7435663 - 543.2853@2.7283492 2.7283492 (542.2776, 2664.715)(543.2811, 1367.45) 2 543.2853 543.2853@2.7283492 - 295.1088@2.7987323 2.7987323 (294.10065, 4622.5884)(295.103, 1358.27) 10 295.1088 295.1088@2.7987323 - 260.0515@2.694474 2.694474 (259.04236, 6577.9546)(260.0471, 991.57)(241.0301, 3915.74)(242.0332, 945.19)(243.027, 1973.56) 2 260.0515 260.0515@2.694474 - 195.0221@2.761348 2.761348 (194.0148, 812.3) 1 195.0221 195.0221@2.761348 - 266.9548@2.761348 2.761348 (301.9242, 1234.56)(265.9475, 693.59) 1 266.9548 266.9548@2.761348 - 173.1053@2.7591841 2.7591841 (172.09796, 6078.68)(173.10042, 1053.0632) 26 173.1053 173.1053@2.7591841 - 226.0691@2.7910616 2.7910616 (225.06178, 8056.9346)(226.06578, 1048.6937) 8 226.0691 226.0691@2.7910616 - 104.0476@2.805977 2.805977 (103.04016, 6804.1064)(104.04376, 637.50336)(85.029755, 14740.8)(86.033, 904.065) 5 104.0476 104.0476@2.805977 - 86.0182@2.8240254 2.8240254 (85.010735, 1312.832) 5 86.0182 86.0182@2.8240254 - 484.0291@2.768053 2.768053 (483.0219, 2400.398)(484.01495, 1000.73)(485.01654, 1371.15) 10 484.0291 484.0291@2.768053 - 304.9284@2.7771702 2.7771702 (339.89804, 4230.5557)(340.90677, 970.01)(341.89526, 3805.9648)(303.9212, 5778.838)(304.92517, 836.47)(305.91824, 5228.675) 8 304.9284 304.9284@2.7771702 - 370.1197@2.8473172 2.8473172 (369.11295, 6175.646)(370.11987, 1003.97504) 5 370.1197 370.1197@2.8473172 - 362.2091@2.7758617 2.7758617 (361.202, 3706.45)(362.2056, 932.10333) 3 362.2091 362.2091@2.7758617 - 320.9922@2.7865338 2.7865338 (319.9846, 4598.55)(320.9915, 1043.0216)(321.9894, 956.2) 7 320.9922 320.9922@2.7865338 - 557.1657@2.871333 2.871333 (556.15857, 3591.0378)(557.1599, 1217.8225) 5 557.1657 557.1657@2.871333 - 555.2383@2.8080056 2.8080056 (554.2308, 2390.4666)(555.2351, 1204.6799)(556.2295, 1262.595) 3 555.2383 555.2383@2.8080056 - 367.1163@2.8156595 2.8156595 (402.08472, 1216.415)(366.1089, 64041.137) 3 367.1163 367.1163@2.8156595 - C26 H43 N O6 S 2.8154209 [ C26 H43 N O6 S, mfg=96.34, overall=96.34 ] (496.2733, 23818.09)(497.27676, 7652.338)(498.27667, 3093.6)(499.27747, 921.055) 9 497.2807 C26 H43 N O6 S - 550.2586@2.82227 2.82227 (549.2517, 1157.005) 4 550.2586 550.2586@2.82227 - 360.1314@2.840882 2.840882 (395.09598, 959.35004)(359.1235, 3451.3833)(360.12766, 1009.74207)(361.1175, 989.13) 17 360.1314 360.1314@2.840882 - 340.9055@2.8321404 2.8321404 (339.89804, 4305.881)(340.9062, 863.616)(341.89514, 4178.63)(342.90884, 644.695) 11 340.9055 340.9055@2.8321404 - 205.0642@2.799438 2.799438 (240.03345, 1914.835)(204.05705, 1940.5026) 4 205.0642 205.0642@2.799438 - 362.2094@2.8379245 2.8379245 (361.2018, 3479.048)(362.20523, 1081.1133) 5 362.2094 362.2094@2.8379245 - Caryoptin 2.8308132 C09070 Caryoptin [ C26 H36 O9, mfg=57.92, db=57.54, overall=57.73, CAS ID=50645-63-1, KEGG ID=C09070, METLIN ID=67402 ] 50645-63-1 (491.2315, 2450.7397)(492.23514, 875.93823) 15 492.239 Caryoptin - 320.9915@2.9169905 2.9169905 (319.98434, 7581.414)(320.9908, 1672.5309)(321.9875, 802.646) 14 320.9915 320.9915@2.9169905 - 228.9442@2.8374832 2.8374832 (227.93694, 2943.3665)(228.9377, 564.09)(229.9425, 1995.72) 3 228.9442 228.9442@2.8374832 - 506.2547@2.8588564 2.8588564 (505.24707, 2869.7642)(506.2508, 1012.6614) 15 506.2547 506.2547@2.8588564 - 302.932@2.8524537 2.8524537 (301.9247, 1065.75) 1 302.932 302.932@2.8524537 - 304.9285@2.8615797 2.8615797 (339.8978, 3936.24)(340.907, 734.0)(303.9212, 6646.55)(304.92514, 938.33997)(305.9182, 3692.59) 2 304.9285 304.9285@2.8615797 - 520.2706@2.8196704 2.8196704 (519.2627, 1658.8121)(520.2664, 824.38745) 10 520.2706 520.2706@2.8196704 - 578.3818@2.859462 2.859462 (577.3745, 1172.12) 1 578.3818 578.3818@2.859462 - 426.0711@2.8833237 2.8833237 (461.0396, 708.55)(425.06393, 9225.778)(426.0664, 2144.835)(427.06302, 3123.9636)(428.0647, 452.62) 6 426.0711 426.0711@2.8833237 - 296.0919@2.8404474 2.8404474 (295.08508, 5144.49)(296.08868, 970.5029)(297.08224, 1012.045)(277.0741, 81551.39)(278.0778, 10253.04)(279.0781, 2802.64) 13 296.0919 296.0919@2.8404474 - 150.0528@2.898632 2.898632 (149.04567, 1863.4218)(131.035, 4462.12) 12 150.0528 150.0528@2.898632 - 504.2714@2.897506 2.897506 (503.2641, 1463.57)(504.2668, 670.17) 1 504.2714 504.2714@2.897506 - 279.9887@2.94851 2.94851 (278.9814, 12146.974)(279.9831, 2361.364)(280.9829, 1055.0681) 7 279.9887 279.9887@2.94851 - 295.0958@2.918166 2.918166 (294.08902, 1830.3368) 3 295.0958 295.0958@2.918166 - C6 H O4 S 2.8698978 [ C6 H O4 S, mfg=59.61, overall=59.61 ] (336.914, 599.31)(167.9522, 6069.4976)(168.95381, 1156.2793) 17 168.9595 C6 H O4 S - 181.0666@2.893892 2.893892 (180.0595, 2763.4675) 4 181.0666 181.0666@2.893892 - 296.092@2.9071639 2.9071639 (295.0846, 5035.201)(296.08905, 961.91254)(297.08133, 1005.25336) 8 296.092 296.092@2.9071639 - 515.2777@2.935864 2.935864 (514.2709, 13627.65)(515.27136, 2921.6948)(516.2705, 944.29) 2 515.2777 515.2777@2.935864 - KAPA - 2.9342902 2.9342902 C01092 KAPA [ C9 H17 N O3, db=56.09, overall=56.09, CAS ID=4707-58-8, KEGG ID=C01092, METLIN ID=3322 ] 4707-58-8 (186.11365, 6348.38)(187.1155, 2369.8667) 10 187.1211 KAPA - 2.9342902 - 362.2088@2.940556 2.940556 (361.2015, 1351.77) 1 362.2088 362.2088@2.940556 - 205.0642@2.9568148 2.9568148 (240.03285, 2633.77)(204.0573, 2357.3477) 4 205.0642 205.0642@2.9568148 - 484.0293@2.9242392 2.9242392 (483.02176, 2807.214)(484.01773, 1049.8081)(485.0184, 2120.0256) 12 484.0293 484.0293@2.9242392 - 903.3701@2.950441 2.950441 (902.36304, 1872.8401)(903.3645, 834.945)(904.3717, 766.2) 2 903.3701 903.3701@2.950441 - 701.324@2.9614677 2.9614677 (700.3178, 2401.5)(701.31934, 1026.25) 3 701.324 701.324@2.9614677 - 571.234@2.9520023 2.9520023 (570.2268, 7888.2773)(571.22974, 2447.6724)(572.224, 2252.61) 4 571.234 571.234@2.9520023 - 847.4326@2.9796014 2.9796014 (846.4253, 1327.56)(847.4294, 810.92) 1 847.4326 847.4326@2.9796014 - 629.1916@2.9964483 2.9964483 (628.1848, 3244.4849)(629.18823, 906.74)(630.1834, 3141.52) 2 629.1916 629.1916@2.9964483 - 557.2828@2.9916153 2.9916153 (556.2755, 1327.97) 1 557.2828 557.2828@2.9916153 - 574.2339@2.997622 2.997622 (573.2267, 3112.62) 1 574.2339 574.2339@2.997622 - 496.2683@3.0026278 3.0026278 (495.261, 1311.21) 1 496.2683 496.2683@3.0026278 - 573.2323@3.009636 3.009636 (572.225, 8226.95) 1 573.2323 573.2323@3.009636 - 1026.5499@3.0149648 3.0149648 (1025.5432, 3940.78)(1026.5466, 2616.215)(1027.5485, 1324.025) 2 1026.5499 1026.5499@3.0149648 - 1106.4895@3.0116384 3.0116384 (1105.4823, 1818.05)(1106.4865, 1137.45)(1107.4825, 937.15) 1 1106.4895 1106.4895@3.0116384 - 631.1906@3.008969 3.008969 (630.1826, 2748.1548)(631.1864, 839.145)(632.1825, 689.1) 2 631.1906 631.1906@3.008969 - 1029.5549@3.0186465 3.0186465 (1028.5476, 971.58) 1 1029.5549 1029.5549@3.0186465 - 1048.5319@3.01697 3.01697 (1047.5247, 4012.05)(1048.5269, 2579.15)(1049.5278, 1712.52) 2 1048.5319 1048.5319@3.01697 - 571.2341@3.0192554 3.0192554 (570.22687, 12832.237)(571.22955, 4054.4636)(572.22534, 4201.765)(573.2275, 1282.87) 3 571.2341 571.2341@3.0192554 - 511.2599@3.0306606 3.0306606 (510.2527, 2422.24)(511.2571, 693.97) 1 511.2599 511.2599@3.0306606 - 374.069@3.1417887 3.1417887 (373.0617, 6705.04)(374.0633, 1585.98)(375.0672, 639.92) 1 374.069 374.069@3.1417887 - 387.0281@3.2005453 3.2005453 (386.0202, 1766.15)(387.0216, 943.85) 2 387.0281 387.0281@3.2005453 - C13 H19 Cl N O S2 3.1560714 [ C13 H19 Cl N O S2, mfg=83.48, overall=41.74 ] (303.0523, 5411.103)(304.0578, 1028.47)(305.0503, 2381.395) 6 304.0588 C13 H19 Cl N O S2 - 173.1051@3.2737994 3.2737994 (172.09784, 4972.92)(173.1003, 1264.72) 2 173.1051 173.1051@3.2737994 - 499.2962@3.3227544 3.3227544 (498.28897, 11770.375)(499.29175, 3602.425)(500.2915, 1511.5133) 4 499.2962 499.2962@3.3227544 - 220.0533@3.379651 3.379651 (219.0461, 2047.6816) 6 220.0533 220.0533@3.379651 - 500.2994@3.3430185 3.3430185 (499.2921, 6725.92)(500.2913, 1832.13) 1 500.2994 500.2994@3.3430185 - 279.0998@3.3622992 3.3622992 (278.09235, 3356.0366) 9 279.0998 279.0998@3.3622992 - 412.2095@3.3930755 3.3930755 (411.2022, 1287.6) 1 412.2095 412.2095@3.3930755 - 497.2805@3.4080348 3.4080348 (496.2731, 10893.733)(497.27676, 3315.7456)(498.28003, 1029.06) 7 497.2805 497.2805@3.4080348 - 360.1315@3.4662027 3.4662027 (359.12485, 1340.75) 3 360.1315 360.1315@3.4662027 - 539.1611@3.4671583 3.4671583 (538.1538, 2899.01)(539.156, 683.03) 1 539.1611 539.1611@3.4671583 - 514.1403@3.4711628 3.4711628 (513.133, 3136.56) 1 514.1403 514.1403@3.4711628 - 609.1276@3.4711628 3.4711628 (608.1204, 1425.8) 1 609.1276 609.1276@3.4711628 - 273.061@3.4741662 3.4741662 (272.0537, 816.72) 1 273.061 273.061@3.4741662 - 554.1099@3.4741662 3.4741662 (553.1027, 1312.45)(554.102, 769.83) 1 554.1099 554.1099@3.4741662 - 498.1781@3.4767385 3.4767385 (497.16864, 1453.46) 2 498.1781 498.1781@3.4767385 - 455.1867@3.4781706 3.4781706 (454.1794, 21924.48)(455.1815, 4534.29) 1 455.1867 455.1867@3.4781706 - 648.1882@3.4851787 3.4851787 (647.1809, 1941.95)(648.1837, 1009.0) 1 648.1882 648.1882@3.4851787 - 930.3483@3.4991941 3.4991941 (929.341, 3112.58)(930.3442, 1797.74) 1 930.3483 930.3483@3.4991941 - 555.323@3.5001953 3.5001953 (554.3157, 1420.36)(555.3202, 959.29) 1 555.323 555.323@3.5001953 - 552.2012@3.5001953 3.5001953 (551.1939, 13825.89)(552.1973, 3892.53)(553.1993, 1067.56) 1 552.2012 552.2012@3.5001953 - 454.1833@3.5001953 3.5001953 (907.3584, 3018.31)(908.3626, 1478.64)(453.176, 104590.33)(454.1794, 24595.15)(455.1819, 5007.15) 1 454.1833 454.1833@3.5001953 - 564.1812@3.5031986 3.5031986 (563.1739, 1668.29)(564.1749, 641.36) 1 564.1812 564.1812@3.5031986 - 512.1417@3.5041997 3.5041997 (511.1344, 8754.71)(512.1374, 2458.73)(513.1337, 3115.15)(514.1377, 657.48) 1 512.1417 512.1417@3.5041997 - 297.1935@3.520026 3.520026 (296.1864, 4121.7866)(297.18814, 1156.3367) 3 297.1935 297.1935@3.520026 - 498.1777@3.5112073 3.5112073 (497.1705, 1539.4) 1 498.1777 498.1777@3.5112073 - 595.1119@3.5132098 3.5132098 (594.1046, 3543.78)(595.1061, 1906.28)(596.1102, 1052.18) 1 595.1119 595.1119@3.5132098 - 517.1781@3.5142107 3.5142107 (516.1708, 3060.4)(517.176, 1020.12) 1 517.1781 517.1781@3.5142107 - 374.2201@3.5162132 3.5162132 (373.2128, 2453.66) 1 374.2201 374.2201@3.5162132 - 430.173@3.5334384 3.5334384 (429.1657, 3332.7039)(430.16827, 1045.02)(431.1635, 1473.64) 5 430.173 430.173@3.5334384 - 470.232@3.5351036 3.5351036 (469.22488, 2771.5)(470.22754, 1146.7533) 6 470.232 470.232@3.5351036 - 297.1076@3.525223 3.525223 (296.1003, 1612.31) 1 297.1076 297.1076@3.525223 - Sarcosine 3.5752156 C00213 Sarcosine [ C3 H7 N O2, mfg=47.48, db=47.48, overall=47.48, CAS ID=107-97-1, KEGG ID=C00213, HMP ID=HMDB00271, METLIN ID=51 ] 107-97-1 (88.040535, 7613.083) 32 89.0479 Sarcosine HMDB00271 - 320.1466@3.5802836 3.5802836 (355.1152, 984.03)(319.1393, 5099.39)(320.1434, 856.82) 1 320.1466 320.1466@3.5802836 - 244.0689@3.5844505 3.5844505 (243.06038, 1474.1) 5 244.0689 244.0689@3.5844505 - 615.2138@3.5862904 3.5862904 (614.2065, 1474.65)(615.2088, 751.67)(616.2041, 1439.96) 1 615.2138 615.2138@3.5862904 - 557.2546@3.5890381 3.5890381 (556.2473, 7987.232)(557.251, 2558.9624)(558.24567, 4101.8237)(559.2489, 754.43) 5 557.2546 557.2546@3.5890381 - 159.0896@3.58909 3.58909 (158.08229, 4303.607)(159.0862, 1382.82) 7 159.0896 159.0896@3.58909 - 499.2963@3.6094346 3.6094346 (997.58417, 2031.51)(998.58765, 1150.4)(498.289, 113878.39)(499.29218, 34862.926)(500.29138, 9648.09)(501.2927, 2192.81) 2 499.2963 499.2963@3.6094346 - 1021.5766@3.6173246 3.6173246 (1020.5694, 1580.5) 1 1021.5766 1021.5766@3.6173246 - 513.2758@3.631073 3.631073 (512.26807, 1949.905)(513.2723, 827.42) 2 513.2758 513.2758@3.631073 - 454.1824@3.6493592 3.6493592 (453.1751, 1287.15) 1 454.1824 454.1824@3.6493592 - 640.2233@3.627567 3.627567 (639.2166, 2967.3835)(640.21924, 1299.0099)(641.22314, 1400.69) 3 640.2233 640.2233@3.627567 - 485.2804@3.6533604 3.6533604 (484.27338, 3286.3774)(485.27707, 1132.1234) 4 485.2804 485.2804@3.6533604 - 557.2545@3.6423767 3.6423767 (556.24713, 6763.2915)(557.25037, 2366.3838)(558.2457, 3069.532)(559.2485, 1013.0467) 6 557.2545 557.2545@3.6423767 - 497.2801@3.6670706 3.6670706 (496.27316, 3695.5066)(497.27664, 983.02) 3 497.2801 497.2801@3.6670706 - 320.1471@3.6753874 3.6753874 (355.1154, 1042.02)(319.1399, 12642.08)(320.1435, 1857.22) 1 320.1471 320.1471@3.6753874 - 585.2775@3.6894028 3.6894028 (584.2702, 1311.78) 1 585.2775 585.2775@3.6894028 - 567.2834@3.6527665 3.6527665 (566.2762, 1481.4401) 3 567.2834 567.2834@3.6527665 - 559.253@3.6631293 3.6631293 (558.2453, 2898.5725)(559.24866, 1001.57)(560.247, 768.79) 4 559.253 559.253@3.6631293 - 271.1783@3.73308 3.73308 (306.1468, 654.85)(270.17108, 3710.5493)(271.17413, 1125.3) 10 271.1783 271.1783@3.73308 - 610.3705@3.738496 3.738496 (609.3637, 1846.075)(610.3678, 973.56006) 2 610.3705 610.3705@3.738496 - 449.2258@3.764347 3.764347 (448.2183, 2930.8674)(449.2219, 947.5) 11 449.2258 449.2258@3.764347 - 484.2475@3.7683132 3.7683132 (483.24048, 4067.236)(484.24335, 1302.9227)(485.2453, 755.83) 14 484.2475 484.2475@3.7683132 - 483.2512@3.7685738 3.7685738 (482.24374, 1659.71) 5 483.2512 483.2512@3.7685738 - 794.4426@3.7682266 3.7682266 (793.4355, 1925.5166)(794.4391, 1251.64) 3 794.4426 794.4426@3.7682266 - 444.1883@3.7702956 3.7702956 (443.1812, 4528.73)(444.18457, 1661.3679)(445.17914, 2471.6062)(446.1828, 905.04) 17 444.1883 444.1883@3.7702956 - 569.3367@3.7678876 3.7678876 (568.3303, 2349.58)(569.3339, 1051.2667) 4 569.3367 569.3367@3.7678876 - 527.1579@3.7706234 3.7706234 (526.1501, 2553.6624)(527.1526, 1089.4989)(528.1573, 1000.69) 9 527.1579 527.1579@3.7706234 - 471.2079@3.7696724 3.7696724 (470.20047, 2711.8433)(471.20325, 931.1275) 6 471.2079 471.2079@3.7696724 - 322.2268@3.784412 3.784412 (321.21945, 1121.53) 2 322.2268 322.2268@3.784412 - 513.2752@3.833718 3.833718 (512.268, 18306.902)(513.27106, 5539.0103)(514.27716, 2210.2317)(515.281, 1051.14) 7 513.2752 513.2752@3.833718 - 571.2343@3.8347533 3.8347533 (570.2266, 3042.0)(571.2301, 991.12195)(572.22644, 1316.656) 6 571.2343 571.2343@3.8347533 - 600.2684@3.918725 3.918725 (599.26117, 7439.0996)(600.26447, 2563.4832)(601.2645, 819.04) 3 600.2684 600.2684@3.918725 - 641.239@3.8876123 3.8876123 (640.2318, 1080.26) 1 641.239 641.239@3.8876123 - 695.2916@3.9108806 3.9108806 (694.28467, 1448.94) 2 695.2916 695.2916@3.9108806 - 627.3042@3.9085472 3.9085472 (626.297, 8368.029)(627.3006, 2803.237)(628.2999, 1188.2966) 7 627.3042 627.3042@3.9085472 - 541.2874@3.9100811 3.9100811 (540.2805, 2567.2068)(541.2839, 905.19336) 3 541.2874 541.2874@3.9100811 - 1567.8528@3.9090374 3.9090374 (1566.8453, 4327.5303)(1567.8484, 4093.0522)(1568.8484, 2458.74)(1569.8512, 1426.6266) 5 1567.8528 1567.8528@3.9090374 - 1068.5376@3.9117591 3.9117591 (1067.5297, 1182.6)(1068.5337, 892.54663)(1069.5295, 769.9) 3 1068.5376 1068.5376@3.9117591 - 1545.8715@3.9107428 3.9107428 (1544.8636, 3666.87)(1545.8657, 3289.4668)(1546.8682, 2178.0334)(1547.8699, 893.1) 3 1545.8715 1545.8715@3.9107428 - 1088.6342@3.9095592 3.9095592 (1087.6271, 6324.405)(1088.6304, 3989.3733)(1089.6315, 1948.5717)(1090.6309, 591.555) 6 1088.6342 1088.6342@3.9095592 - 615.2159@3.9076931 3.9076931 (614.209, 7021.805)(615.21204, 2799.3755)(616.2121, 1406.142) 7 615.2159 615.2159@3.9076931 - 676.1332@3.9016948 3.9016948 (675.12537, 1463.6799) 2 676.1332 676.1332@3.9016948 - 716.2406@3.909631 3.909631 (715.2331, 2578.2222)(716.23535, 1292.9739)(717.2353, 671.185) 5 716.2406 716.2406@3.909631 - 613.2192@3.9056308 3.9056308 (612.2119, 1322.45) 1 613.2192 613.2192@3.9056308 - 702.2239@3.9102378 3.9102378 (701.21716, 4116.406)(702.2196, 1785.7019)(703.21893, 803.174) 5 702.2239 702.2239@3.9102378 - 1056.5728@3.9110768 3.9110768 (1055.5659, 2793.07)(1056.5712, 1238.0302) 3 1056.5728 1056.5728@3.9110768 - 1052.5634@3.9088356 3.9088356 (1051.5563, 36277.113)(1052.5593, 21203.107)(1053.5597, 9820.592)(1054.5616, 4043.0583)(1055.5646, 1243.9833) 7 1052.5634 1052.5634@3.9088356 - 559.2982@3.9097261 3.9097261 (558.2911, 4191.822)(559.2937, 1480.9468)(560.2935, 590.2)(540.2805, 2553.365)(541.2821, 905.36)(542.2801, 532.98) 6 559.2982 559.2982@3.9097261 - 610.2134@3.9098938 3.9098938 (609.2061, 7873.047)(610.20886, 3445.3533)(611.20856, 1534.8467) 6 610.2134 610.2134@3.9098938 - 1589.835@3.9105597 3.9105597 (1588.8275, 3308.962)(1589.8304, 3244.2234)(1590.832, 1974.3583)(1591.8326, 992.9339) 6 1589.835 1589.835@3.9105597 - 656.2188@3.9091213 3.9091213 (655.2113, 5835.243)(656.21387, 2592.273)(657.2171, 1705.03) 7 656.2188 656.2188@3.9091213 - 583.2783@3.9098356 3.9098356 (582.27094, 16527.568)(583.2743, 5223.2417)(584.2749, 1858.4615)(585.2796, 371.58) 7 583.2783 583.2783@3.9098356 - 811.242@3.9134436 3.9134436 (810.2346, 1322.3125)(811.23724, 898.895) 4 811.242 811.242@3.9134436 - 537.2729@3.916036 3.916036 (1109.515, 3068.1436)(1110.5176, 1882.9967)(1111.5148, 1929.38)(1112.5154, 937.43)(572.2423, 16480.254)(573.2455, 4819.3374)(574.2404, 6355.5874)(575.24286, 1948.7799)(576.2429, 317.68997)(536.2654, 1209.88) 5 537.2729 537.2729@3.916036 - 631.2081@3.9285555 3.9285555 (630.2006, 1533.6483)(631.2045, 766.64)(632.19836, 1200.4) 6 631.2081 631.2081@3.9285555 - 316.8407@4.044424 4.044424 (315.8334, 1958.6501) 2 316.8407 316.8407@4.044424 - 501.2752@3.9916577 3.9916577 (500.268, 4982.12)(501.27118, 1625.935)(502.2723, 839.84) 5 501.2752 501.2752@3.9916577 - 600.2682@4.0027947 4.0027947 (599.2612, 3687.2217)(600.26404, 1366.558)(601.2643, 557.56) 6 600.2682 600.2682@4.0027947 - 537.2727@4.006045 4.006045 (1109.5114, 1612.1866)(1110.5134, 1155.09)(1111.5166, 1016.41)(572.2417, 10443.471)(573.2442, 3280.2925)(574.24036, 4045.9478)(575.24347, 1016.6433)(576.2422, 303.81)(536.2654, 1001.73) 4 537.2727 537.2727@4.006045 - 627.3039@4.00469 4.00469 (626.2968, 4304.3237)(627.30005, 1519.5083)(628.2999, 730.36) 6 627.3039 627.3039@4.00469 - 610.2127@4.0067143 4.0067143 (609.20557, 1936.23)(610.20996, 913.34) 3 610.2127 610.2127@4.0067143 - 1053.5653@3.999286 3.999286 (1052.5581, 4130.895)(1053.5579, 1970.395)(1054.5587, 893.93) 2 1053.5653 1053.5653@3.999286 - 583.2784@4.035245 4.035245 (582.2709, 5993.7656)(583.2739, 2116.8733)(584.2727, 1008.07) 7 583.2784 583.2784@4.035245 - 1088.6318@4.0017285 4.0017285 (1087.6246, 1691.03)(1088.6282, 981.34) 1 1088.6318 1088.6318@4.0017285 - 615.2162@4.0049353 4.0049353 (614.2086, 1568.165)(615.2097, 781.84) 2 615.2162 615.2162@4.0049353 - 1588.8177@4.003731 4.003731 (1587.8104, 1222.98)(1588.8204, 1130.96) 1 1588.8177 1588.8177@4.003731 - 657.221@4.0057325 4.0057325 (656.2138, 1599.9)(657.2158, 1272.66) 1 657.221 657.221@4.0057325 - 1563.8171@4.010738 4.010738 (1562.8098, 1301.59)(1563.8169, 1123.99)(1564.8223, 963.76)(1565.827, 522.78)(1566.8365, 230.04) 1 1563.8171 1563.8171@4.010738 - 654.2044@4.01721 4.01721 (653.1964, 2852.03)(654.1988, 1688.9675)(655.2095, 2683.225) 4 654.2044 654.2044@4.01721 - 1048.5323@4.019864 4.019864 (1047.5251, 6971.426)(1048.5287, 4261.132)(1049.5381, 9045.456)(1050.5425, 4923.614)(1051.5525, 4545.27) 5 1048.5323 1048.5323@4.019864 - 611.2914@4.017745 4.017745 (610.2841, 2440.33) 1 611.2914 611.2914@4.017745 - 1084.6012@4.020571 4.020571 (1083.5964, 1638.4535)(1084.5991, 984.69495)(1085.6094, 1606.38)(1086.6141, 1114.77) 3 1084.6012 1084.6012@4.020571 - 613.2011@4.016302 4.016302 (612.1936, 2208.79)(613.1949, 950.17) 2 613.2011 613.2011@4.016302 - 1583.7856@4.018746 4.018746 (1582.7784, 1343.43)(1583.7822, 1449.36)(1584.794, 1789.32)(1585.7965, 1264.95)(1586.8082, 852.84) 1 1583.7856 1583.7856@4.018746 - 668.2183@4.018746 4.018746 (667.211, 1701.36)(668.2165, 679.78) 1 668.2183 668.2183@4.018746 - 1106.4894@4.023426 4.023426 (1105.4823, 1994.69)(1106.4866, 1229.4)(1107.4922, 1882.185)(1108.4961, 1025.425) 2 1106.4894 1106.4894@4.023426 - 608.1976@4.020748 4.020748 (607.1903, 1869.57) 1 608.1976 608.1976@4.020748 - 625.2886@4.0222664 4.0222664 (624.2814, 4305.3564)(625.28485, 1695.5625)(626.2952, 1470.22) 5 625.2886 625.2886@4.0222664 - 581.2627@4.0230665 4.0230665 (580.2553, 8188.1978)(581.25854, 2560.3381)(582.2687, 2595.09) 5 581.2627 581.2627@4.0230665 - 620.274@4.023906 4.023906 (619.2663, 2438.5732)(620.26953, 1014.33496) 3 620.274 620.274@4.023906 - 571.2341@4.024368 4.024368 (570.2268, 8396.865)(571.2301, 2426.655)(572.238, 3889.33)(573.2402, 1077.3)(574.2403, 873.72) 4 571.2341 571.2341@4.024368 - 598.2524@4.0267158 4.0267158 (597.24524, 3622.6375)(598.2487, 1245.0925)(599.2565, 1208.8999) 4 598.2524 598.2524@4.0267158 - Bendiocarb 4.004199 C14433 Bendiocarb [ C11 H13 N O4, mfg=75.90, db=75.86, overall=75.88, CAS ID=22781-23-3, KEGG ID=C14433, METLIN ID=44456 ] 22781-23-3 (222.07729, 5096.5728)(223.08102, 987.0541) 22 223.0845 Bendiocarb - 515.2911@4.109919 4.109919 (514.2837, 18899.225)(515.287, 5744.221)(516.2866, 2322.1782)(517.2879, 835.06) 6 515.2911 515.2911@4.109919 - 513.2755@4.129275 4.129275 (512.26843, 2567.7068)(513.2715, 1264.385) 3 513.2755 513.2755@4.129275 - 434.1206@4.169691 4.169691 (433.11322, 4843.6475)(434.11676, 1595.896)(435.1184, 766.56) 8 434.1206 434.1206@4.169691 - 511.2603@4.1918864 4.1918864 (510.25284, 1931.53)(511.254, 653.02)(512.2679, 514.02) 2 511.2603 511.2603@4.1918864 - 543.2856@4.187911 4.187911 (542.2784, 1777.37)(543.283, 774.93) 1 543.2856 543.2856@4.187911 - 511.2591@4.2209425 4.2209425 (510.2518, 2505.0) 1 511.2591 511.2591@4.2209425 - 143.0583@4.2661886 4.2661886 (142.05098, 3181.066)(143.0544, 988.66) 10 143.0583 143.0583@4.2661886 - Fenothiocarb 4.235811 C11084 Fenothiocarb [ C13 H19 N O2 S, mfg=46.79, db=58.71, overall=52.75, CAS ID=62850-32-2, KEGG ID=C11084, METLIN ID=68826 ] 62850-32-2 (288.08353, 1973.0768)(289.0864, 624.18) 12 289.0911 Fenothiocarb - 333.1172@4.240058 4.240058 (332.10974, 1243.0867) 3 333.1172 333.1172@4.240058 - 195.8631@4.280998 4.280998 (194.8558, 976.12) 1 195.8631 195.8631@4.280998 - 244.9385@4.263257 4.263257 (243.9308, 1248.105) 2 244.9385 244.9385@4.263257 - 1110.5212@4.3195786 4.3195786 (1109.5145, 2221.0535)(1110.5188, 1602.4551)(1111.5134, 1495.9751)(1112.5161, 626.36) 3 1110.5212 1110.5212@4.3195786 - 273.0958@4.316277 4.316277 (272.08887, 1506.0266) 9 273.0958 273.0958@4.316277 - 610.2133@4.323114 4.323114 (609.20575, 2399.2068)(610.2079, 1160.695) 3 610.2133 610.2133@4.323114 - 622.2888@4.326141 4.326141 (621.2818, 3932.7847)(622.28467, 1406.2301)(623.2852, 758.3599) 7 622.2888 622.2888@4.326141 - 651.2652@4.326854 4.326854 (650.25836, 3045.86)(651.2618, 1073.8943)(652.276, 1000.82404) 7 651.2652 651.2652@4.326854 - 1052.5638@4.325557 4.325557 (1051.5563, 16134.853)(1052.5594, 9710.861)(1053.5594, 4691.35)(1054.56, 1537.6768)(1055.5654, 772.51) 6 1052.5638 1052.5638@4.325557 - 227.0905@4.314701 4.314701 (262.06052, 938.2376)(226.08336, 2089.184)(227.0883, 678.58) 12 227.0905 227.0905@4.314701 - 1088.6342@4.325891 4.325891 (1087.6276, 4654.4414)(1088.6302, 3144.01)(1089.6313, 1688.408)(1090.6309, 785.185) 6 1088.6342 1088.6342@4.325891 - 573.2492@4.324564 4.324564 (572.242, 6962.7573)(573.24524, 3479.25)(574.2401, 4871.4297)(575.2428, 1043.84) 4 573.2492 573.2492@4.324564 - 1120.5502@4.3254495 4.3254495 (1119.5435, 1530.9)(1120.5449, 1276.575) 3 1120.5502 1120.5502@4.3254495 - 583.2781@4.326941 4.326941 (582.2711, 12327.646)(583.2742, 5302.587)(584.2741, 1706.9928)(585.2745, 244.7) 10 583.2781 583.2781@4.326941 - 719.2531@4.3258305 4.3258305 (718.2439, 1358.1226) 4 719.2531 719.2531@4.3258305 - 631.2081@4.3250384 4.3250384 (630.2009, 1171.84) 1 631.2081 631.2081@4.3250384 - 531.2856@4.3883934 4.3883934 (530.27875, 4798.773)(531.28204, 1451.2767)(532.283, 954.96) 3 531.2856 531.2856@4.3883934 - 515.291@4.570694 4.570694 (1029.5741, 7479.436)(1030.5776, 4761.6196)(1031.5784, 2857.5698)(1032.5803, 1554.21)(514.2838, 196241.25)(515.28705, 57694.01)(516.2867, 17370.83)(517.2873, 6312.9326)(518.2874, 1290.58) 7 515.291 515.291@4.570694 - 243.1468@4.5421295 4.5421295 (242.1399, 1480.99) 4 243.1468 243.1468@4.5421295 - 719.2527@4.6008005 4.6008005 (718.24554, 2489.225)(719.25006, 963.50757) 4 719.2527 719.2527@4.6008005 - 573.2496@4.5988107 4.5988107 (572.2421, 6566.222)(573.2455, 1873.6117)(574.24023, 2501.57)(575.244, 684.61) 6 573.2496 573.2496@4.5988107 - 600.269@4.599812 4.599812 (599.26117, 3440.4268)(600.2639, 1080.1721) 6 600.269 600.269@4.599812 - 651.2662@4.598461 4.598461 (650.2584, 6953.5156)(651.262, 2331.632)(652.269, 1148.404) 5 651.2662 651.2662@4.598461 - 627.3045@4.5997934 4.5997934 (626.29724, 3891.776)(627.3004, 1364.636)(628.2999, 630.84) 5 627.3045 627.3045@4.5997934 - 1110.5208@4.6028605 4.6028605 (1109.5151, 2190.44)(1110.5175, 1341.515)(1111.5149, 1269.665) 4 1110.5208 1110.5208@4.6028605 - 1188.5367@4.6007876 4.6007876 (1187.5306, 1455.1901)(1188.5334, 1425.6951)(1189.536, 743.64) 3 1188.5367 1188.5367@4.6007876 - 1120.55@4.603994 4.603994 (1119.543, 4075.85)(1120.5461, 2540.492)(1121.5479, 1501.8267)(1122.5444, 731.33) 5 1120.55 1120.55@4.603994 - 583.2781@4.6022716 4.6022716 (582.271, 20541.762)(583.2744, 7259.346)(584.274, 2346.11)(585.2756, 522.24664) 8 583.2781 583.2781@4.6022716 - 1589.8344@4.6023192 4.6023192 (1588.8273, 4899.4834)(1589.8304, 4478.0737)(1590.8307, 2708.3967)(1591.8334, 1267.9933)(1592.8326, 570.16) 3 1589.8344 1589.8344@4.6023192 - 610.2122@4.6022754 4.6022754 (609.2049, 1307.59) 1 610.2122 610.2122@4.6022754 - 615.2152@4.601906 4.601906 (614.2084, 2170.89)(615.2118, 905.175) 2 615.2152 615.2152@4.601906 - 1625.9076@4.60332 4.60332 (1624.8983, 2744.7)(1625.9005, 2474.4001)(1626.9032, 1614.59)(1627.9017, 729.70496) 3 1625.9076 1625.9076@4.60332 - 1052.5638@4.6052246 4.6052246 (1051.5563, 17684.041)(1052.5599, 10766.071)(1053.5596, 5141.5117)(1054.5607, 1858.0316)(1055.5598, 781.8333) 7 1052.5638 1052.5638@4.6052246 - 1088.6342@4.6063123 4.6063123 (1087.6272, 10865.87)(1088.6295, 7155.5415)(1089.6305, 3350.5352)(1090.6316, 1861.1832)(1091.6301, 693.095) 6 1088.6342 1088.6342@4.6063123 - 1567.8519@4.603276 4.603276 (1566.8446, 1870.6)(1567.8473, 1480.16) 1 1567.8519 1567.8519@4.603276 - 1603.9231@4.603276 4.603276 (1602.9158, 1629.69)(1603.9186, 1474.53) 1 1603.9231 1603.9231@4.603276 - 1661.9762@4.6019053 4.6019053 (1660.9681, 1790.325)(1661.9717, 1870.89)(1662.9742, 1179.38) 2 1661.9762 1661.9762@4.6019053 - 656.219@4.6062136 4.6062136 (655.2112, 2874.435)(656.2144, 1898.2)(657.2158, 898.38) 2 656.219 656.219@4.6062136 - 670.2346@4.6042767 4.6042767 (669.2273, 1539.65)(670.2294, 896.88) 1 670.2346 670.2346@4.6042767 - 559.2983@4.6076565 4.6076565 (558.2906, 1813.3334)(559.2948, 827.3233) 3 559.2983 559.2983@4.6076565 - 651.2659@4.612925 4.612925 (650.2589, 6224.83)(651.2612, 2228.4)(652.2675, 946.47) 2 651.2659 651.2659@4.612925 - 1532.3472@4.6162195 4.6162195 (1531.3391, 1738.655)(1532.3428, 1286.22)(1533.3391, 2224.6099)(1534.3413, 1172.17)(1535.3374, 1023.125)(1536.3394, 680.53) 2 1532.3472 1532.3472@4.6162195 - 1063.0634@4.6177807 4.6177807 (1062.0557, 1167.1433)(1063.0582, 855.99)(1064.0548, 1558.36) 3 1063.0634 1063.0634@4.6177807 - 993.0778@4.619512 4.619512 (992.0699, 2109.335)(993.0724, 1033.295)(994.06824, 8049.4004)(995.0713, 3335.17)(996.0669, 8488.995)(997.0696, 2995.835) 6 993.0778 993.0778@4.619512 - 1401.844@4.6199255 4.6199255 (1400.8376, 2088.275)(1401.8403, 1551.0449)(1402.8455, 1081.24) 2 1401.844 1401.844@4.6199255 - 1065.0624@4.6219277 4.6219277 (1064.053, 1472.405) 2 1065.0624 1065.0624@4.6219277 - 999.0733@4.6237235 4.6237235 (998.06616, 3743.67)(999.069, 1292.6) 2 999.0733 999.0733@4.6237235 - 556.2793@4.638595 4.638595 (555.27136, 1512.0214) 7 556.2793 556.2793@4.638595 - 1423.8254@4.6239295 4.6239295 (1422.8177, 1989.75)(1423.8221, 1690.595)(1424.8258, 1000.04) 2 1423.8254 1423.8254@4.6239295 - 1476.8574@4.630297 4.630297 (1475.8502, 1351.99) 1 1476.8574 1476.8574@4.630297 - 520.7983@4.6340976 4.6340976 (519.7909, 13990.622)(520.7939, 1602.408)(521.7892, 15228.45)(522.78723, 4163.224)(523.7877, 6073.072) 11 520.7983 520.7983@4.6340976 - 612.7467@4.6414647 4.6414647 (611.73987, 4000.3457)(612.742, 1181.1089)(613.73724, 3862.1301)(614.73895, 925.9175)(615.7356, 1503.9287) 12 612.7467 612.7467@4.6414647 - 927.5878@4.638802 4.638802 (926.5799, 1790.6998)(927.5803, 741.98)(928.5783, 815.34) 3 927.5878 927.5878@4.638802 - 598.7308@4.644394 4.644394 (597.72375, 5443.0557)(598.724, 1557.182)(599.72156, 4815.742)(600.7239, 1097.32)(601.7199, 1913.33)(602.721, 393.87) 7 598.7308 598.7308@4.644394 - 561.8134@4.637516 4.637516 (596.77795, 1497.72)(560.8064, 5333.644)(561.80634, 1130.4532)(562.8042, 5179.9976)(563.79974, 1061.5627)(564.8023, 1826.7281) 21 561.8134 561.8134@4.637516 - 913.6078@4.6401215 4.6401215 (912.6, 16895.338)(913.60175, 3415.8918)(922.5899, 4461.54)(923.5913, 1700.9467)(924.5844, 2851.355)(914.5983, 42100.316)(915.60144, 7528.061)(916.5964, 54716.812)(917.59973, 9954.023)(918.5944, 41252.88)(919.59735, 7486.6523)(920.59296, 15841.8955)(921.5957, 3130.1829) 10 913.6078 913.6078@4.6401215 - 542.8177@4.6389966 4.6389966 (577.7925, 632.12)(541.81024, 5529.396)(542.8028, 1443.7815)(543.80853, 5604.9297)(544.8095, 1034.9926)(545.8074, 2021.5083) 15 542.8177 542.8177@4.6389966 - 911.6097@4.6383424 4.6383424 (910.60187, 11066.383)(911.6038, 5322.62)(920.5931, 167961.84)(921.5951, 31924.67)(922.5898, 41411.54)(912.6007, 161613.02)(913.6037, 29340.0)(914.5994, 400442.62)(915.6019, 70260.2)(916.5977, 440340.06)(917.6001, 93272.61)(918.5955, 394390.88)(919.5978, 72945.94) 3 911.6097 911.6097@4.6383424 - 557.7277@4.6430144 4.6430144 (556.72, 4248.419)(557.7209, 1040.8743)(558.7181, 4217.5547)(559.7196, 1100.7175)(560.71606, 1794.9624) 8 557.7277 557.7277@4.6430144 - 539.7267@4.64568 4.64568 (538.7192, 3091.0032)(539.7201, 1514.0343)(540.7189, 2174.6187)(541.7175, 1675.06)(542.7189, 1486.41) 9 539.7267 539.7267@4.64568 - 1366.3375@4.639799 4.639799 (1365.3314, 1699.3755)(1366.3344, 1116.771)(1367.3325, 1904.551)(1368.3334, 1051.6444)(1369.3319, 776.81287) 11 1366.3375 1366.3375@4.639799 - 943.5825@4.644649 4.644649 (942.5746, 2726.95)(943.5763, 952.79) 2 943.5825 943.5825@4.644649 - 1419.369@4.642394 4.642394 (1418.362, 2174.4314)(1419.3655, 835.92004)(1420.3596, 2440.438)(1421.363, 558.1875)(1422.3579, 1861.44)(1423.3613, 371.51) 7 1419.369 1419.369@4.642394 - 1009.5709@4.64623 4.64623 (1008.5633, 2042.8999)(1009.5637, 687.6767)(1010.5606, 958.29) 12 1009.5709 1009.5709@4.64623 - 937.5875@4.64419 4.64419 (936.57983, 5739.427)(937.58374, 1177.57)(938.5782, 8060.589)(939.5818, 1514.3888)(940.5763, 6156.8315)(941.57965, 1077.2576)(942.5754, 2564.872)(943.57495, 443.70746)(944.57294, 443.91) 9 937.5875 937.5875@4.64419 - 935.5893@4.6421604 4.6421604 (934.58215, 6296.966)(935.5859, 1423.32)(944.5748, 1487.4397)(945.5834, 203.78)(936.58014, 18672.14)(937.58374, 3440.204)(938.5782, 24525.406)(939.5818, 4501.0645)(940.5766, 18409.695)(941.58, 3345.5369)(942.575, 7443.93)(943.5785, 1443.3165) 30 935.5893 935.5893@4.6421604 - 525.7907@4.649861 4.649861 (524.7833, 11377.467)(525.7875, 1367.1034)(526.78125, 10715.6045)(527.78656, 1166.5342)(528.78217, 3396.0625)(529.79346, 319.80197)(530.79486, 593.238) 27 525.7907 525.7907@4.649861 - 872.5409@4.6506014 4.6506014 (871.53394, 1832.0631)(872.53735, 1024.697) 19 872.5409 872.5409@4.6506014 - 709.7458@4.6638637 4.6638637 (708.73755, 1102.676) 5 709.7458 709.7458@4.6638637 - 926.512@4.6699123 4.6699123 (925.50433, 2007.6138)(926.5086, 1126.0818) 11 926.512 926.512@4.6699123 - 889.5732@4.684197 4.684197 (888.56586, 3114.1758)(889.5706, 1147.3341)(890.5708, 566.2) 12 889.5732 889.5732@4.684197 - 510.2951@4.7548404 4.7548404 (509.28775, 1920.2279)(510.29053, 911.8833) 10 510.2951 510.2951@4.7548404 - 773.5359@4.699738 4.699738 (772.5275, 2510.1687)(773.53094, 1328.0214)(774.5413, 1796.11) 14 773.5359 773.5359@4.699738 - 815.5069@4.727338 4.727338 (814.50006, 1826.499)(815.5029, 1026.4076)(816.5164, 791.042) 10 815.5069 815.5069@4.727338 - 459.8008@4.730968 4.730968 (494.7708, 1008.4)(458.7935, 6244.13)(459.7969, 2063.81)(460.792, 5398.25) 4 459.8008 459.8008@4.730968 - 834.5238@4.7452345 4.7452345 (833.5167, 8395.85)(834.5217, 8398.29)(835.5279, 4416.17)(836.5324, 1698.48) 4 834.5238 834.5238@4.7452345 - 583.2782@4.7585945 4.7585945 (582.27094, 6839.3633)(583.2742, 2136.4216)(584.2741, 843.72754) 6 583.2782 583.2782@4.7585945 - 600.2688@4.761153 4.761153 (599.2612, 1286.745) 2 600.2688 600.2688@4.761153 - 787.2396@4.7563934 4.7563934 (786.2324, 973.51) 1 787.2396 787.2396@4.7563934 - 721.5046@4.7525797 4.7525797 (720.49646, 1413.8329)(721.49915, 881.115) 7 721.5046 721.5046@4.7525797 - 573.2489@4.7598267 4.7598267 (572.2421, 2551.3699)(573.2447, 937.28326)(574.2411, 1091.6766) 3 573.2489 573.2489@4.7598267 - 651.2651@4.759025 4.759025 (650.25885, 3051.616)(651.2622, 1100.7699) 5 651.2651 651.2651@4.759025 - 627.3046@4.758395 4.758395 (626.2973, 1194.76)(627.2995, 824.84) 1 627.3046 627.3046@4.758395 - 89.0478@4.761397 4.761397 (88.0405, 1129.34) 1 89.0478 89.0478@4.761397 - 751.5486@4.752955 4.752955 (750.54126, 2269.05)(751.54486, 1109.5566) 6 751.5486 751.5486@4.752955 - 761.4987@4.766966 4.766966 (760.49274, 2019.4471)(761.4957, 1174.211) 11 761.4987 761.4987@4.766966 - 969.4887@4.7704034 4.7704034 (968.4814, 1243.98)(969.4902, 964.32) 1 969.4887 969.4887@4.7704034 - 833.5157@4.7744064 4.7744064 (832.5085, 2261.7) 1 833.5157 833.5157@4.7744064 - 821.4727@4.7790236 4.7790236 (820.4662, 1586.3342)(821.46906, 937.38995)(822.4712, 977.8301) 7 821.4727 821.4727@4.7790236 - 737.4985@4.796139 4.796139 (736.49176, 2181.0723)(737.4953, 1116.4178) 14 737.4985 737.4985@4.796139 - 508.2797@4.806701 4.806701 (507.27203, 3683.0876)(508.27542, 1385.205) 9 508.2797 508.2797@4.806701 - 835.531@4.803027 4.803027 (834.52344, 3136.0461)(835.5285, 2027.5834)(836.53235, 816.20996) 5 835.531 835.531@4.803027 - 545.3014@4.844515 4.844515 (544.2942, 7089.23)(545.29785, 1992.0734)(546.2988, 1227.44) 3 545.3014 545.3014@4.844515 - 293.9937@4.991553 4.991553 (292.9864, 891.97) 1 293.9937 293.9937@4.991553 - 200.0053@5.0205703 5.0205703 (198.998, 1806.43) 1 200.0053 200.0053@5.0205703 - 429.9675@5.183662 5.183662 (428.9602, 946.03) 1 429.9675 429.9675@5.183662 - 985.5258@5.3847547 5.3847547 (984.5185, 858.84) 1 985.5258 985.5258@5.3847547 - 917.5466@5.383315 5.383315 (916.5352, 1264.7291)(917.5371, 846.13257) 11 917.5466 917.5466@5.383315 - 1013.5553@5.379819 5.379819 (1012.5484, 1609.1954)(1013.55273, 968.993)(1014.5592, 917.425) 11 1013.5553 1013.5553@5.379819 - 849.5505@5.4116597 5.4116597 (848.54126, 5692.8315)(849.54456, 2987.2166)(850.5491, 7129.31) 27 849.5505 849.5505@5.4116597 - 378.0552@5.413653 5.413653 (377.048, 3326.8628)(378.05045, 862.92865) 8 378.0552 378.0552@5.413653 - 865.5834@5.413766 5.413766 (864.5762, 2241.01)(865.5794, 1290.34) 1 865.5834 865.5834@5.413766 - 919.5542@5.4186687 5.4186687 (918.54846, 11085.267)(919.5519, 5672.751)(920.56036, 3362.6338)(921.56604, 1044.3088)(922.587, 428.0) 31 919.5542 919.5542@5.4186687 - PE(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)) 5.420885 C00350 PE(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)) [ C45 H78 N O8 P, db=71.21, overall=71.21, KEGG ID=C00350, HMP ID=HMDB09331, METLIN ID=60727 ] (790.53796, 5140.7188)(791.5414, 2685.5269)(792.54956, 1626.9907)(793.5545, 817.06) 25 791.5454 PE(20:3(5Z,8Z,11Z)/20:3(5Z,8Z,11Z)) HMDB09331 - 945.5674@5.4247704 5.4247704 (944.5601, 1386.12) 1 945.5674 945.5674@5.4247704 - 882.6124@5.4613113 5.4613113 (881.6038, 1661.32)(882.613, 827.74) 4 882.6124 882.6124@5.4613113 - 1123.5146@5.404458 5.404458 (1122.5077, 2235.2322)(1123.5112, 1329.244)(1124.5187, 769.2246) 16 1123.5146 1123.5146@5.404458 - 1633.1252@5.4447756 5.4447756 (1632.1171, 1455.9463)(1633.1201, 1365.0863)(1634.1276, 1155.4186)(1635.1343, 633.015) 8 1633.1252 1633.1252@5.4447756 - 825.5507@5.4571724 5.4571724 (824.54333, 16354.349)(825.54626, 8010.7847) 4 825.5507 825.5507@5.4571724 - 811.5702@5.472839 5.472839 (810.5632, 1222.0114)(811.5683, 741.0372)(812.5755, 1900.5)(813.5816, 1020.07)(792.5487, 927.36) 8 811.5702 811.5702@5.472839 - 793.5558@5.4582663 5.4582663 (792.54724, 1757.8214)(793.55536, 807.815)(774.528, 1794.52)(775.5301, 644.56) 7 793.5558 793.5558@5.4582663 - DL-3-hydroxy caproic acid 5.4513288 DL-3-hydroxy caproic acid [ C6 H12 O3, mfg=47.50, db=61.57, overall=54.53, Lipid ID=LMFA01050012, METLIN ID=35395 ] (167.0479, 13784.421)(168.05193, 1576.86)(169.05215, 918.14) 22 168.0554 DL-3-hydroxy caproic acid - LMFA01050012 837.5752@5.465612 5.465612 (836.5698, 2155.83)(837.5652, 825.52)(838.5658, 901.64) 3 837.5752 837.5752@5.465612 - 1032.5333@5.443717 5.443717 (1031.5344, 1181.79)(1032.5378, 632.39) 2 1032.5333 1032.5333@5.443717 - 828.5701@5.5619965 5.5619965 (827.5623, 23073.219) 3 828.5701 828.5701@5.5619965 - 911.533@5.459939 5.459939 (910.52747, 1060.0525)(911.534, 810.6766)(912.5392, 622.53503) 4 911.533 911.533@5.459939 - 767.5454@5.4719963 5.4719963 (766.538, 4969.8843)(767.54156, 2444.3623)(768.55176, 2632.1433) 23 767.5454 767.5454@5.4719963 - 813.5838@5.5095086 5.5095086 (812.57684, 1687.8599)(813.58234, 996.5467)(814.5618, 1627.4384)(794.56616, 1432.585)(795.5716, 961.31) 9 813.5838 813.5838@5.5095086 - 841.581@5.4980807 5.4980807 (840.574, 2094.211)(841.5737, 1104.8125)(842.56934, 1460.2383)(843.5566, 1506.5901)(844.5692, 4278.46) 9 841.581 841.581@5.4980807 - 869.5415@5.4918656 5.4918656 (868.5378, 1807.9916)(869.5448, 952.41406) 12 869.5415 869.5415@5.4918656 - 940.5485@5.498828 5.498828 (939.5394, 2194.52) 2 940.5485 940.5485@5.498828 - 898.5721@5.5155606 5.5155606 (897.5663, 2105.2983)(898.5719, 1152.0974)(899.5808, 913.83) 5 898.5721 898.5721@5.5155606 - 881.6002@5.461097 5.461097 (880.59924, 3749.286)(881.6044, 1304.104)(862.581, 11926.73)(863.5844, 6168.12)(864.5828, 3485.32)(865.5818, 1051.43) 5 881.6002 881.6002@5.461097 - 1034.5457@5.525805 5.525805 (1033.5383, 785.43) 1 1034.5457 1034.5457@5.525805 - 593.272@5.523811 5.523811 (592.2644, 1870.5239) 8 593.272 593.272@5.523811 - 769.5601@5.5197964 5.5197964 (768.55316, 2362.8545)(769.55664, 1109.5233)(770.5661, 1237.5233) 13 769.5601 769.5601@5.5197964 - 939.5411@5.5277514 5.5277514 (938.53424, 5997.7974)(939.53784, 3243.5535)(940.5428, 1159.8086)(941.5471, 146.48) 27 939.5411 939.5411@5.5277514 - 304.24@5.5598283 5.5598283 (303.2327, 1518.9149) 6 304.24 304.24@5.5598283 - 831.5955@5.5815644 5.5815644 (830.5893, 17739.766)(831.593, 8447.415)(832.5954, 2604.8052)(812.5779, 2234.89)(813.5831, 1054.58)(814.5663, 1136.96) 2 831.5955 831.5955@5.5815644 - C26 H39 N7 O2 5.5578814 [ C26 H39 N7 O2, mfg=73.55, overall=36.78 ] (480.3086, 2526.75)(481.31165, 965.9756) 26 481.3163 C26 H39 N7 O2 - 950.5623@5.575256 5.575256 (949.5552, 5159.441)(950.55853, 2748.5342)(951.563, 1484.394)(952.5627, 375.97855) 28 950.5623 950.5623@5.575256 - 813.5871@5.538202 5.538202 (812.5794, 1646.268)(813.5825, 952.8934)(814.5615, 2180.15)(815.5619, 745.88)(816.5681, 1045.7)(794.5674, 1475.675)(795.5713, 970.04) 5 813.5871 813.5871@5.538202 - 1055.5859@5.5668173 5.5668173 (1054.5787, 932.92) 1 1055.5859 1055.5859@5.5668173 - 906.5744@5.534111 5.534111 (905.56354, 937.51)(906.5739, 718.45)(907.5843, 2841.02)(908.5865, 1602.29) 3 906.5744 906.5744@5.534111 - 934.6065@5.5747113 5.5747113 (933.59894, 1656.0243)(934.60187, 1033.5334)(935.6082, 737.1257) 14 934.6065 934.6065@5.5747113 - 910.6054@5.573819 5.573819 (909.5982, 2505.57)(910.6023, 1218.65) 1 910.6054 910.6054@5.573819 - 1097.5587@5.578228 5.578228 (1096.5511, 1876.5941)(1097.5542, 1145.9547)(1098.5577, 803.97076) 25 1097.5587 1097.5587@5.578228 - 713.0001@5.5822606 5.5822606 (711.99316, 1632.2576) 4 713.0001 713.0001@5.5822606 - 298.9794@5.5836105 5.5836105 (297.97226, 2860.8591)(298.9733, 819.766)(299.9703, 701.75) 15 298.9794 298.9794@5.5836105 - 769.5609@5.583618 5.583618 (768.5537, 1366.575)(769.5561, 670.39) 2 769.5609 769.5609@5.583618 - 107.9879@5.587523 5.587523 (106.980705, 1333.2666) 3 107.9879 107.9879@5.587523 - 376.9569@5.5848184 5.5848184 (375.94937, 1758.266) 5 376.9569 376.9569@5.5848184 - 1099.5663@5.6025763 5.6025763 (1098.56, 882.16504) 2 1099.5663 1099.5663@5.6025763 - 1031.5785@5.6018276 5.6018276 (1030.5713, 1289.45) 1 1031.5785 1031.5785@5.6018276 - 858.6149@5.6211944 5.6211944 (857.6076, 2350.7666)(858.61224, 885.45) 3 858.6149 858.6149@5.6211944 - 940.5451@5.635445 5.635445 (939.5379, 2630.6433)(940.5475, 1732.695)(941.5539, 1180.645) 3 940.5451 940.5451@5.635445 - 817.5821@5.5800967 5.5800967 (816.5733, 3374.985)(817.57715, 1736.9982)(818.5804, 760.55) 6 817.5821 817.5821@5.5800967 - 1154.524@5.6218324 5.6218324 (1153.5167, 1226.41) 1 1154.524 1154.524@5.6218324 - 507.3326@5.6317673 5.6317673 (506.3253, 1132.36) 2 507.3326 507.3326@5.6317673 - 661.2591@5.63303 5.63303 (660.2517, 2091.9983)(661.2557, 1046.1066) 5 661.2591 661.2591@5.63303 - C31 H41 N6 O2 S2 5.6327224 [ C31 H41 N6 O2 S2, mfg=81.84, overall=81.84 ] (592.26465, 3660.8572)(593.2683, 1504.5287)(594.2743, 819.745) 14 593.272 C31 H41 N6 O2 S2 - 1143.5038@5.6553283 5.6553283 (1142.4982, 1039.0233)(1143.4978, 742.20496) 3 1143.5038 1143.5038@5.6553283 - C27 H50 N5 O5 S3 5.6358466 [ C27 H50 N5 O5 S3, mfg=83.09, overall=83.09 ] (619.28784, 5000.3086)(620.2915, 1785.54)(621.2999, 1119.0) 25 620.2951 C27 H50 N5 O5 S3 - C29 H41 N6 O2 S2 5.644243 [ C29 H41 N6 O2 S2, mfg=78.50, overall=39.25 ] (568.26495, 2974.4978)(569.268, 1186.115)(570.2748, 716.54) 16 569.2722 C29 H41 N6 O2 S2 - 637.2601@5.6526456 5.6526456 (636.25244, 1989.2334)(637.2531, 732.735) 6 637.2601 637.2601@5.6526456 - 818.585@5.659929 5.659929 (817.5767, 1588.4532)(818.5716, 920.89) 3 818.585 818.585@5.659929 - 805.58@5.6625767 5.6625767 (804.57306, 33099.105)(805.57745, 12735.77) 2 805.58 805.58@5.6625767 - 859.6198@5.6678433 5.6678433 (858.6125, 1142.41) 1 859.6198 859.6198@5.6678433 - 549.3028@5.666427 5.666427 (548.2958, 1993.2783)(549.2994, 800.765) 12 549.3028 549.3028@5.666427 - 1009.542@5.6956306 5.6956306 (1008.5352, 1582.3365)(1009.5415, 961.72675) 6 1009.542 1009.542@5.6956306 - 834.6091@5.691782 5.691782 (833.602, 2177.1375)(834.60205, 796.87744) 4 834.6091 834.6091@5.691782 - 547.2878@5.6820626 5.6820626 (546.2803, 1443.8601) 7 547.2878 547.2878@5.6820626 - 1076.5251@5.684847 5.684847 (1075.518, 823.88) 1 1076.5251 1076.5251@5.684847 - 681.2471@5.7093415 5.7093415 (680.2398, 1542.39)(681.2434, 757.395) 6 681.2471 681.2471@5.7093415 - 1007.5278@5.679227 5.679227 (1006.5217, 2353.0474)(1007.5251, 1175.7999)(1008.5359, 1542.575)(1009.5417, 763.62) 4 1007.5278 1007.5278@5.679227 - 831.598@5.6745505 5.6745505 (830.5906, 45309.086)(831.5937, 22949.008)(832.5976, 7602.079)(833.60156, 1055.0599)(834.5968, 97.64) 18 831.598 831.598@5.6745505 - 745.5593@5.6994157 5.6994157 (744.55255, 1897.3099)(745.5562, 920.53) 10 745.5593 745.5593@5.6994157 - 858.6162@5.7448964 5.7448964 (857.6089, 1290.63)(858.61615, 830.95996) 3 858.6162 858.6162@5.7448964 - 845.612@5.720918 5.720918 (844.605, 938.00336)(845.6074, 699.38995) 3 845.612 845.612@5.720918 - 451.2682@5.7459855 5.7459855 (450.26157, 1436.1768) 3 451.2682 451.2682@5.7459855 - 832.6011@5.7659645 5.7659645 (831.5936, 15956.4)(832.59863, 5260.495)(833.60297, 1545.375)(834.6093, 449.71) 2 832.6011 832.6011@5.7659645 - 941.5562@5.785554 5.785554 (940.5488, 1985.7515)(941.5534, 1171.3591)(942.5562, 920.1475) 13 941.5562 941.5562@5.785554 - 873.5668@5.727741 5.727741 (872.5611, 3515.1067)(873.56586, 1224.4135) 3 873.5668 873.5668@5.727741 - 1035.5594@5.740631 5.740631 (1034.5518, 2142.9194)(1035.5562, 1155.6006)(1036.557, 689.22797) 19 1035.5594 1035.5594@5.740631 - 771.5786@5.7908654 5.7908654 (770.5713, 1321.05)(771.5724, 967.58) 1 771.5786 771.5786@5.7908654 - 385.9424@5.794866 5.794866 (384.9351, 6911.15) 1 385.9424 385.9424@5.794866 - 294.1837@5.8148685 5.8148685 (293.1764, 11703.92)(294.1803, 1506.4) 1 294.1837 294.1837@5.8148685 - 1410.7532@5.8148685 5.8148685 (1409.746, 809.23) 1 1410.7532 1410.7532@5.8148685 - 1315.4338@5.8187637 5.8187637 (1314.4259, 1124.43) 3 1315.4338 1315.4338@5.8187637 - 203.9366@5.818931 5.818931 (202.92914, 4505.3613)(203.93048, 988.9016) 15 203.9366 203.9366@5.818931 - 216.0915@5.827482 5.827482 (215.08455, 1287.385) 2 216.0915 216.0915@5.827482 - 1342.433@5.8218694 5.8218694 (1341.4257, 1093.78) 1 1342.433 1342.433@5.8218694 - 1451.0743@5.821314 5.821314 (1450.0686, 1444.1)(1451.0677, 600.13) 2 1451.0743 1451.0743@5.821314 - 1428.411@5.82587 5.82587 (1427.4037, 1320.62) 1 1428.411 1428.411@5.82587 - 899.5852@5.769543 5.769543 (934.5627, 723.91)(898.57544, 4427.564)(899.5773, 2399.322)(900.5781, 2578.826)(901.5636, 2819.6)(902.5697, 2007.885) 18 899.5852 899.5852@5.769543 - 1038.8298@5.844003 5.844003 (1037.8221, 1624.4885)(1038.8114, 741.78) 7 1038.8298 1038.8298@5.844003 - 929.8408@5.8387837 5.8387837 (928.83356, 9259.076)(929.8364, 1619.4758) 29 929.8408 929.8408@5.8387837 - 759.8721@5.8422923 5.8422923 (1518.7242, 946.3938)(758.8655, 4860.177)(759.8684, 954.69946) 23 759.8721 759.8721@5.8422923 - 362.0464@5.846484 5.846484 (361.03882, 1614.342) 5 362.0464 362.0464@5.846484 - 430.1611@5.846129 5.846129 (429.15384, 2874.7307)(430.15808, 1160.46) 15 430.1611 430.1611@5.846129 - 815.9763@5.8446302 5.8446302 (814.9685, 1480.03) 5 815.9763 815.9763@5.8446302 - 1236.2849@5.8463564 5.8463564 (1235.2783, 1604.815) 4 1236.2849 1236.2849@5.8463564 - 1440.2451@5.8548727 5.8548727 (1439.2378, 1166.99) 1 1440.2451 1440.2451@5.8548727 - 868.8615@5.852228 5.852228 (867.85425, 1368.48) 4 868.8615 868.8615@5.852228 - 324.2284@5.8417764 5.8417764 (323.22037, 1036.2484) 6 324.2284 324.2284@5.8417764 - 1451.0785@5.861376 5.861376 (1450.0695, 1177.46) 2 1451.0785 1451.0785@5.861376 - 497.3102@5.8580146 5.8580146 (496.30396, 1633.9916)(497.3075, 1230.35) 6 497.3102 497.3102@5.8580146 - 1439.742@5.851069 5.851069 (1438.7357, 1282.0) 5 1439.742 1439.742@5.851069 - 101.0476@5.8648424 5.8648424 (100.04051, 15758.797)(101.04331, 1138.2833) 13 101.0476 101.0476@5.8648424 - 899.5849@5.8424664 5.8424664 (898.5778, 3257.664)(899.5808, 1893.4199)(900.58496, 1076.6133) 5 899.5849 899.5849@5.8424664 - 569.8387@5.930544 5.930544 (568.8313, 1400.4701) 6 569.8387 569.8387@5.930544 - 737.7627@5.9313326 5.9313326 (736.7535, 1365.4972) 7 737.7627 737.7627@5.9313326 - 839.6927@5.9158344 5.9158344 (838.68866, 1307.23) 2 839.6927 839.6927@5.9158344 - 465.8114@5.9223905 5.9223905 (464.80463, 1450.146) 10 465.8114 465.8114@5.9223905 - 1005.6162@5.9207625 5.9207625 (1004.6113, 1155.4825)(1005.61206, 741.5809)(1006.61163, 920.27997) 11 1005.6162 1005.6162@5.9207625 - 703.7202@5.923826 5.923826 (1442.404, 703.41)(702.71344, 1365.5117) 6 703.7202 703.7202@5.923826 - 1021.5944@5.921745 5.921745 (1020.5875, 1283.495) 4 1021.5944 1021.5944@5.921745 - 1089.5813@5.923927 5.923927 (1088.5721, 1085.2284)(1089.5742, 685.1133)(1090.5703, 725.78503) 6 1089.5813 1089.5813@5.923927 - 449.8382@5.9226217 5.9226217 (448.8307, 2059.9478) 9 449.8382 449.8382@5.9226217 - 769.71@5.9224343 5.9224343 (768.7023, 2508.564)(769.7047, 748.0579)(770.701, 1430.324) 18 769.71 769.71@5.9224343 - 753.7349@5.9285064 5.9285064 (752.7277, 1922.1517)(753.7263, 766.29)(754.7253, 1907.66) 6 753.7349 753.7349@5.9285064 - 821.7251@5.939878 5.939878 (820.7179, 975.08) 1 821.7251 821.7251@5.939878 - 417.8905@5.9512157 5.9512157 (416.883, 1170.74) 2 417.8905 417.8905@5.9512157 - 368.1128@5.9578786 5.9578786 (367.1055, 1232.24) 1 368.1128 368.1128@5.9578786 - 453.1029@5.9688787 5.9688787 (452.0957, 1643.57)(453.0987, 715.06) 1 453.1029 453.1029@5.9688787 - 154.0726@5.967982 5.967982 (153.0653, 3131.207) 28 154.0726 154.0726@5.967982 - 301.054@5.972858 5.972858 (300.04688, 1155.155) 4 301.054 301.054@5.972858 - 426.147@5.9728785 5.9728785 (425.1397, 1018.69) 1 426.147 426.147@5.9728785 - 553.8653@5.9446244 5.9446244 (552.85736, 1362.3168) 3 553.8653 553.8653@5.9446244 - Nemertelline 5.9758925 C17016 Nemertelline [ C20 H14 N4, mfg=76.24, db=76.22, overall=76.23, CAS ID=59697-14-2, KEGG ID=C17016, METLIN ID=71503 ] 59697-14-2 (309.11627, 3678.789)(310.11905, 923.98663) 21 310.1236 Nemertelline - 437.0284@5.979811 5.979811 (436.0212, 1389.27) 3 437.0284 437.0284@5.979811 - 229.057@5.984134 5.984134 (228.05005, 1897.4463) 8 229.057 229.057@5.984134 - 185.03@5.982082 5.982082 (184.0229, 2741.8757) 14 185.03 185.03@5.982082 - 256.1046@6.1058726 6.1058726 (255.0977, 1145.01)(237.0862, 1357.32) 1 256.1046 256.1046@6.1058726 - 318.0284@6.110785 6.110785 (317.02063, 1317.4801) 5 318.0284 318.0284@6.110785 - 365.2885@6.1098723 6.1098723 (364.2813, 1595.67) 1 365.2885 365.2885@6.1098723 - 305.0595@6.1098723 6.1098723 (304.0522, 1320.0) 1 305.0595 305.0595@6.1098723 - 403.1181@6.1118717 6.1118717 (402.1108, 857.31) 1 403.1181 403.1181@6.1118717 - 674.993@6.1487722 6.1487722 (673.9848, 1254.1124)(655.9776, 1264.32) 4 674.993 674.993@6.1487722 - 657.8928@6.179261 6.179261 (656.8849, 1467.9889) 9 657.8928 657.8928@6.179261 - 589.9041@6.123074 6.123074 (588.89667, 2685.617)(589.8991, 618.53) 14 589.9041 589.9041@6.123074 - 385.0356@6.1835084 6.1835084 (384.02835, 2309.7964)(385.02695, 874.66003) 18 385.0356 385.0356@6.1835084 - 610.9796@6.1811423 6.1811423 (609.972, 1374.2616)(610.9758, 624.13) 6 610.9796 610.9796@6.1811423 - 428.0933@6.1829267 6.1829267 (427.0857, 2780.4236)(428.0888, 1013.895) 3 428.0933 428.0933@6.1829267 - C11 H12 Cl N6 O7 S 6.1842766 [ C11 H12 Cl N6 O7 S, mfg=47.62, overall=47.62 ] (813.02893, 781.89)(406.0104, 1680.1481) 10 407.0182 C11 H12 Cl N6 O7 S - 471.0339@6.122746 6.122746 (470.02374, 1371.3381)(452.0162, 2600.05) 5 471.0339 471.0339@6.122746 - 339.031@6.179292 6.179292 (338.02374, 1525.152) 5 339.031 339.031@6.179292 - 267.0717@6.1856813 6.1856813 (266.06143, 1283.6075)(248.05399, 13306.178)(249.05753, 1797.2175) 4 267.0717 267.0717@6.1856813 - DL-Tyrosine - 6.185105 6.185105 C01536 DL-Tyrosine [ C9 H11 N O3, mfg=74.19, db=74.19, overall=74.19, CAS ID=556-03-6, KEGG ID=C01536, METLIN ID=65607 ] 556-03-6 (180.06662, 22832.172)(181.07094, 5362.814)(182.07332, 911.6725) 17 181.0737 DL-Tyrosine - 6.185105 - 101.0479@6.18827 6.18827 (100.040596, 4660.9644) 7 101.0479 101.0479@6.18827 - 238.0952@6.188862 6.188862 (237.0879, 764.98) 1 238.0952 238.0952@6.188862 - 285.0253@6.1958885 6.1958885 (284.0186, 1574.5276)(285.032, 583.98) 4 285.0253 285.0253@6.1958885 - 589.9045@6.1923857 6.1923857 (588.89685, 2773.843)(589.9005, 699.69) 10 589.9045 589.9045@6.1923857 - 353.0128@6.199281 6.199281 (352.00607, 1605.8928) 7 353.0128 353.0128@6.199281 - 215.0407@6.213784 6.213784 (214.03374, 1272.8119)(196.02306, 7407.5186)(197.02567, 934.7321) 10 215.0407 215.0407@6.213784 - 242.052@6.218069 6.218069 (241.0458, 1133.135) 2 242.052 242.052@6.218069 - Pyroglutamic acid - 6.2167535 6.2167535 C01879 Pyroglutamic acid [ C5 H7 N O3, mfg=47.59, db=87.58, overall=67.59, CAS ID=98-79-3, KEGG ID=C01879, HMP ID=HMDB00267, METLIN ID=3251 ] 98-79-3 (146.04596, 1975.6403)(128.03525, 25316.75)(129.03839, 1681.6345) 20 147.0531 Pyroglutamic acid - 6.2167535 HMDB00267 - 272.062@6.216857 6.216857 (271.0531, 1153.76)(253.0447, 2670.11) 1 272.062 272.062@6.216857 - 287.0673@6.2165637 6.2165637 (286.06024, 3034.3813)(287.0639, 1291.26) 7 287.0673 287.0673@6.2165637 - 280.067@6.2156663 6.2156663 (279.06018, 2039.7721) 5 280.067 280.067@6.2156663 - 160.0487@6.218565 6.218565 (159.04164, 2751.463)(160.0499, 913.7) 18 160.0487 160.0487@6.218565 - 188.0049@6.2252407 6.2252407 (186.99756, 1330.3575) 4 188.0049 188.0049@6.2252407 - 215.0771@6.3185334 6.3185334 (214.06995, 1236.38) 2 215.0771 215.0771@6.3185334 - 596.0779@6.322833 6.322833 (595.0706, 910.92) 1 596.0779 596.0779@6.322833 - 229.0933@6.342355 6.342355 (228.08533, 1320.32) 5 229.0933 229.0933@6.342355 - C33 H53 O11 6.5664945 [ C33 H53 O11, mfg=90.94, overall=90.94 ] (624.351, 8650.87)(625.3544, 3003.8862)(626.357, 1291.7151) 30 625.358 C33 H53 O11 - C28 H51 N11 O7 S3 6.6084595 [ C28 H51 N11 O7 S3, mfg=81.81, overall=81.81 ] (748.3046, 3223.7024)(749.3078, 1290.2445)(750.3153, 795.704) 21 749.3117 C28 H51 N11 O7 S3 - Gal?1-3[Neu5Ac?2,6]GalNAc?-Thr 6.6139793 Gal?1-3[Neu5Ac?2,6]GalNAc?-Thr [ C31 H51 N3 O22, db=55.74, overall=55.74, CAS ID=, METLIN ID=3613 ] (816.29175, 2263.4148)(817.2955, 1038.9869) 17 817.299 Gal?1-3[Neu5Ac?2,6]GalNAc?-Thr - 246.0506@6.615208 6.615208 (245.04376, 1914.99) 9 246.0506 246.0506@6.615208 - 861.2861@6.63342 6.63342 (860.27893, 1600.4642)(861.2814, 708.76) 7 861.2861 861.2861@6.63342 - C28 H39 N10 O 6.677203 [ C28 H39 N10 O, mfg=71.02, overall=71.02 ] (530.3234, 2902.8206)(531.32684, 1250.302) 11 531.3304 C28 H39 N10 O - 384.1959@6.6579647 6.6579647 (383.18887, 2034.7467)(384.1915, 843.94) 3 384.1959 384.1959@6.6579647 - 282.2557@6.675371 6.675371 (281.24854, 1857.36)(282.2509, 572.84) 9 282.2557 282.2557@6.675371 - 592.3559@6.685571 6.685571 (591.34796, 4254.7285)(592.3594, 5536.2437)(593.36334, 1781.43) 9 592.3559 592.3559@6.685571 - C35 H59 N O8 S4 6.7080135 [ C35 H59 N O8 S4, mfg=78.80, overall=78.80 ] (748.3042, 2966.8118)(749.3082, 1181.006)(750.3137, 805.495) 19 749.3122 C35 H59 N O8 S4 - 310.1188@6.7106643 6.7106643 (309.1115, 1360.8) 1 310.1188 310.1188@6.7106643 - 1132.6821@6.739199 6.739199 (1131.6742, 2488.7144)(1132.6776, 1549.8867)(1133.6777, 1051.8157) 27 1132.6821 1132.6821@6.739199 - 304.2403@6.742933 6.742933 (303.233, 1770.0751)(304.236, 1084.43) 6 304.2403 304.2403@6.742933 - 533.3454@6.746088 6.746088 (532.33795, 1395.0067) 3 533.3454 533.3454@6.746088 - 1135.6884@6.7456427 6.7456427 (1134.681, 973.99)(1135.6873, 818.93) 1 1135.6884 1135.6884@6.7456427 - 1248.6742@6.7458076 6.7458076 (1247.6636, 1540.5787)(1248.6677, 1012.63)(1249.677, 827.735) 8 1248.6742 1248.6742@6.7458076 - 1113.7041@6.750946 6.750946 (1112.6956, 3994.694)(1113.7041, 3037.982)(1114.71, 1414.276)(1115.7169, 617.98) 5 1113.7041 1113.7041@6.750946 - 638.3592@6.764914 6.764914 (637.3522, 6159.3174)(638.3556, 1520.4625) 4 638.3592 638.3592@6.764914 - 1093.7333@6.758239 6.758239 (1092.7268, 6262.284)(1093.7289, 2262.67)(1094.7319, 1024.755) 5 1093.7333 1093.7333@6.758239 - 1110.6814@6.761924 6.761924 (1109.6755, 2208.6882)(1110.68, 1373.1001)(1111.6915, 6967.58) 10 1110.6814 1110.6814@6.761924 - 1161.7218@6.75858 6.75858 (1160.7137, 3448.864)(1161.7163, 1362.9275) 5 1161.7218 1161.7218@6.75858 - 1294.675@6.7701526 6.7701526 (1293.6677, 1068.4067)(1294.6707, 764.5575)(1295.6829, 841.385)(1296.6888, 0.0) 6 1294.675 1294.675@6.7701526 - 282.2557@6.776661 6.776661 (281.24854, 2783.1606)(282.2519, 799.9228) 25 282.2557 282.2557@6.776661 - 1224.672@6.7849684 6.7849684 (1223.6655, 1737.9553)(1224.6686, 1050.58)(1225.6798, 2368.4866)(1226.6849, 1155.4567) 13 1224.672 1224.672@6.7849684 - C30 H45 N7 O4 6.776401 [ C30 H45 N7 O4, mfg=75.94, overall=75.94 ] (566.3457, 225230.9)(567.3491, 65371.75) 36 567.353 C30 H45 N7 O4 - 555.3503@6.7110043 6.7110043 (554.34216, 3057.1382)(555.3463, 1036.0178)(556.3486, 590.57) 22 555.3503 555.3503@6.7110043 - 694.3781@6.787459 6.787459 (693.37, 1668.925)(694.3754, 614.61)(695.3857, 1400.04) 2 694.3781 694.3781@6.787459 - 1155.6714@6.794449 6.794449 (1154.6644, 1860.6525) 4 1155.6714 1155.6714@6.794449 - 748.5718@6.755044 6.755044 (747.56506, 2816.855)(748.5667, 1504.46) 2 748.5718 748.5718@6.755044 - 1220.6414@6.7995563 6.7995563 (1219.635, 2197.2793)(1220.6381, 1400.8823)(1221.6482, 1347.6748) 21 1220.6414 1220.6414@6.7995563 - 1143.7024@6.809994 6.809994 (1142.6956, 1267.255)(1143.6945, 912.16)(1144.706, 851.77) 2 1143.7024 1143.7024@6.809994 - 1603.9965@6.806746 6.806746 (1602.9897, 1735.98)(1603.993, 1511.04)(1605.0018, 1425.002)(1606.0049, 809.565) 6 1603.9965 1603.9965@6.806746 - 1187.6908@6.8187714 6.8187714 (1186.6835, 1440.85)(1187.6853, 959.94495) 2 1187.6908 1187.6908@6.8187714 - 1623.987@6.8273973 6.8273973 (1622.9786, 1710.5654)(1623.9814, 1423.815)(1624.9851, 853.7006) 20 1623.987 1623.987@6.8273973 - 1667.9705@6.8419504 6.8419504 (1666.9647, 1406.3953)(1667.9683, 1169.627)(1668.9712, 691.8933) 17 1667.9705 1667.9705@6.8419504 - 1231.6779@6.846573 6.846573 (1230.6707, 1151.56) 1 1231.6779 1231.6779@6.846573 - 599.296@6.854567 6.854567 (598.2887, 1403.21) 1 599.296 599.296@6.854567 - 743.2853@6.8764067 6.8764067 (742.27747, 1157.1799) 2 743.2853 743.2853@6.8764067 - 675.2965@6.873103 6.873103 (674.28876, 1650.9688)(675.294, 827.57996) 8 675.2965 675.2965@6.873103 - 569.3675@6.885544 6.885544 (568.3603, 830.98) 1 569.3675 569.3675@6.885544 - 143.0196@6.9150476 6.9150476 (142.01254, 1771.4199) 2 143.0196 143.0196@6.9150476 - 273.8908@6.9172044 6.9172044 (272.8832, 5230.331)(273.8874, 933.431)(274.88284, 693.1314) 10 273.8908 273.8908@6.9172044 - 453.2852@6.9264946 6.9264946 (452.2776, 1947.5677) 10 453.2852 453.2852@6.9264946 - 467.3365@6.9745283 6.9745283 (466.32925, 1826.39)(467.33383, 722.31836) 14 467.3365 467.3365@6.9745283 - 258.0831@7.153474 7.153474 (257.07568, 1383.5449) 2 258.0831 258.0831@7.153474 - 300.1045@7.159295 7.159295 (299.0972, 7329.56) 1 300.1045 300.1045@7.159295 - 200.0415@7.145484 7.145484 (199.03435, 1173.91) 2 200.0415 200.0415@7.145484 - 450.0946@7.177294 7.177294 (449.08746, 1587.0554) 13 450.0946 450.0946@7.177294 - C6 H8 N5 O4 7.181663 [ C6 H8 N5 O4, mfg=78.45, overall=78.45 ] (213.04922, 8824.365)(214.05258, 952.15845) 30 214.0565 C6 H8 N5 O4 - 333.0032@7.1769624 7.1769624 (331.9966, 2867.9114)(332.99704, 808.5667) 6 333.0032 333.0032@7.1769624 - 129.0425@7.1727023 7.1727023 (257.07614, 1506.4875)(128.03557, 4252.3228) 8 129.0425 129.0425@7.1727023 - 662.1773@7.1769633 7.1769633 (661.1699, 1777.985) 4 662.1773 662.1773@7.1769633 - 258.0827@7.194605 7.194605 (257.07556, 1422.0901) 2 258.0827 258.0827@7.194605 - 243.0829@7.3040466 7.3040466 (242.07585, 1461.73) 2 243.0829 243.0829@7.3040466 - 420.0944@7.310862 7.310862 (419.08765, 1418.7374) 4 420.0944 420.0944@7.310862 - 352.1077@7.30676 7.30676 (351.10086, 1831.138) 13 352.1077 352.1077@7.30676 - 261.8808@7.7995777 7.7995777 (260.87357, 1470.4066) 6 261.8808 261.8808@7.7995777 - 147.09@7.84165 7.84165 (146.0825, 1730.5792) 11 147.09 147.09@7.84165 - 153.9866@13.337403 13.337403 (152.9793, 1230.86) 1 153.9866 153.9866@13.337403 - 99.9564@0.7130412 0.7130412 (98.94905, 38578.383) 2 99.9564 99.9564@0.7130412 - 256.0383@0.7256927 0.7256927 (255.031, 22168.93)(256.0355, 2246.57) 1 256.0383 256.0383@0.7256927 - 274.0839@0.72537965 0.72537965 (273.0767, 5647.819)(274.07968, 1795.3633) 7 274.0839 274.0839@0.72537965 - 368.1644@0.7307757 0.7307757 (367.1576, 1760.4601) 4 368.1644 368.1644@0.7307757 - 281.9845@0.73672 0.73672 (280.97812, 2472.5833) 3 281.9845 281.9845@0.73672 - 247.0506@0.7485658 0.7485658 (246.0431, 3509.52) 4 247.0506 247.0506@0.7485658 - 281.0721@0.7568497 0.7568497 (280.06482, 9235.876)(281.0681, 1837.3169) 15 281.0721 281.0721@0.7568497 - 571.7236@0.76480097 0.76480097 (570.716, 2655.9226) 4 571.7236 571.7236@0.76480097 - 368.0565@0.7656758 0.7656758 (367.0492, 2804.39)(368.0521, 695.78) 1 368.0565 368.0565@0.7656758 - 166.9238@0.7699589 0.7699589 (165.91676, 3331.3662) 17 166.9238 166.9238@0.7699589 - 360.9318@0.7726523 0.7726523 (359.92453, 3409.9485)(360.9272, 1174.018) 12 360.9318 360.9318@0.7726523 - 202.0301@0.7676361 0.7676361 (201.02264, 4655.4)(202.0251, 690.2) 5 202.0301 202.0301@0.7676361 - 245.9163@0.76802605 0.76802605 (244.90938, 1623.2615) 7 245.9163 245.9163@0.76802605 - 383.9943@0.7743292 0.7743292 (382.98724, 9547.956)(383.99008, 1761.0781)(384.9839, 1414.4535) 5 383.9943 383.9943@0.7743292 - 407.0705@0.7746722 0.7746722 (406.0635, 2124.5898)(407.068, 897.58) 2 407.0705 407.0705@0.7746722 - 244.0759@0.7776707 0.7776707 (243.0686, 2187.04) 1 244.0759 244.0759@0.7776707 - 271.1096@0.8016603 0.8016603 (270.1023, 1629.66) 1 271.1096 271.1096@0.8016603 - 272.1068@0.80340403 0.80340403 (271.0995, 2919.2)(272.1039, 1032.59) 3 272.1068 272.1068@0.80340403 - 262.0503@0.8092441 0.8092441 (261.04257, 2947.7563) 8 262.0503 262.0503@0.8092441 - C16 H34 Cl2 N3 0.81858015 [ C16 H34 Cl2 N3, mfg=56.75, overall=28.37 ] (337.20517, 4720.5137)(338.20575, 1181.6239)(339.19998, 4327.2725) 21 338.2128 C16 H34 Cl2 N3 - 481.1198@0.82358295 0.82358295 (480.1115, 2334.294)(481.1146, 1012.1675) 5 481.1198 481.1198@0.82358295 - C38 H43 N4 O S3 0.8338903 [ C38 H43 N4 O S3, mfg=78.88, overall=78.88 ] (666.2523, 1978.6198)(667.25494, 1022.2466)(668.2556, 735.455) 26 667.2595 C38 H43 N4 O S3 - 174.9943@0.84174126 0.84174126 (173.98856, 2456.0378) 5 174.9943 174.9943@0.84174126 - 245.0358@0.8733301 0.8733301 (244.02824, 5312.593) 7 245.0358 245.0358@0.8733301 - 426.2645@0.8828495 0.8828495 (425.25674, 1694.6709) 10 426.2645 426.2645@0.8828495 - 482.3061@0.8992582 0.8992582 (481.29874, 3773.0945)(482.30206, 1490.801)(483.30347, 705.375) 11 482.3061 482.3061@0.8992582 - 104.9277@0.9149429 0.9149429 (103.92054, 1972.903) 7 104.9277 104.9277@0.9149429 - 414.9348@0.91525173 0.91525173 (413.92807, 1887.445) 6 414.9348 414.9348@0.91525173 - 470.9293@0.9281106 0.9281106 (469.92252, 1578.8475)(470.9212, 663.91) 4 470.9293 470.9293@0.9281106 - 317.9188@0.9336015 0.9336015 (316.9115, 1965.41) 1 317.9188 317.9188@0.9336015 - 100.9936@0.94077307 0.94077307 (99.98636, 30245.082)(100.98699, 2704.9316)(101.9824, 1831.874) 16 100.9936 100.9936@0.94077307 - 72.9986@0.94125086 0.94125086 (71.99139, 11630.195)(72.9937, 1060.9) 14 72.9986 72.9986@0.94125086 - 500.3169@0.95966846 0.95966846 (499.30942, 4171.354)(500.31207, 1430.3212) 10 500.3169 500.3169@0.95966846 - desmethylnortriptyline glucuronide 0.9662047 desmethylnortriptyline glucuronide [ C24 H27 N O6, mfg=81.65, db=81.52, overall=81.58, CAS ID=, METLIN ID=1613 ] (424.17673, 4686.609)(425.1801, 1290.9629) 24 425.1839 desmethylnortriptyline glucuronide - 184.9899@0.96941245 0.96941245 (183.9828, 2594.755) 2 184.9899 184.9899@0.96941245 - 408.1941@0.96735495 0.96735495 (407.18674, 2932.5535)(408.18997, 1192.9701) 6 408.1941 408.1941@0.96735495 - 688.3798@1.0001435 1.0001435 (687.37427, 3875.2068)(688.376, 1944.2057)(689.3792, 1413.1466)(669.3691, 2024.2) 16 688.3798 688.3798@1.0001435 - 253.9864@0.993692 0.993692 (506.9643, 1775.5043)(252.97899, 5503.692)(253.98303, 1006.99) 12 253.9864 253.9864@0.993692 - 1136.1968@1.0109506 1.0109506 (1135.1886, 3652.139)(1136.1891, 3136.4614)(1137.1874, 2795.8066) 7 1136.1968 1136.1968@1.0109506 - 878.2224@1.0115606 1.0115606 (877.21423, 2159.014)(878.2147, 1758.4619)(879.2135, 1599.096) 5 878.2224 878.2224@1.0115606 - 991.1573@1.0143576 1.0143576 (990.1502, 2581.745)(991.14667, 1485.424)(992.14764, 865.44995) 10 991.1573 991.1573@1.0143576 - 804.203@1.0162979 1.0162979 (803.1962, 1701.0358)(804.19617, 1645.3724)(805.19507, 1377.9325) 7 804.203 804.203@1.0162979 - 731.1854@1.0233681 1.0233681 (730.17773, 1976.195)(731.17664, 1328.22) 2 731.1854 731.1854@1.0233681 - 769.0997@1.0268983 1.0268983 (768.09235, 1520.3267)(769.0879, 812.77) 3 769.0997 769.0997@1.0268983 - 1435.2682@1.0259899 1.0259899 (1434.2605, 1784.8157)(1435.2596, 1158.3999)(1436.2584, 862.39667) 14 1435.2682 1435.2682@1.0259899 - 426.3131@1.0373274 1.0373274 (425.30533, 2300.3486)(426.30853, 1079.01) 7 426.3131 426.3131@1.0373274 - 863.5375@1.03185 1.03185 (862.5309, 3135.0327)(863.529, 1059.49)(864.5285, 3476.382)(865.5219, 820.2834)(866.52655, 2095.1067) 11 863.5375 863.5375@1.03185 - 656.1663@1.0354218 1.0354218 (655.15894, 1571.0133)(656.1589, 861.2166)(657.15643, 760.945) 3 656.1663 656.1663@1.0354218 - 1504.2917@1.0450763 1.0450763 (1503.2821, 1049.2057)(1504.2832, 1370.4757)(1505.2815, 2600.3186)(1506.2805, 2582.1584)(1507.2792, 2452.1313)(1508.2772, 1420.23) 7 1504.2917 1504.2917@1.0450763 - 488.2496@1.0426413 1.0426413 (487.2422, 4355.6104)(488.24576, 1638.5299)(489.24057, 5450.5337)(490.2443, 1552.25) 4 488.2496 488.2496@1.0426413 - 150.0172@1.0581131 1.0581131 (299.02765, 4009.3784)(300.0294, 1306.3787)(301.01535, 2140.765)(149.00987, 4301.925)(150.01721, 1145.1786)(151.0066, 1193.12)(130.9987, 4394.33) 13 150.0172 150.0172@1.0581131 - 408.3236@1.0528904 1.0528904 (407.31616, 5658.875)(408.3195, 2171.1333) 4 408.3236 408.3236@1.0528904 - 448.071@1.0551655 1.0551655 (447.06378, 4043.996)(448.0651, 1843.3679)(449.06262, 1497.4966) 5 448.071 448.071@1.0551655 - 166.0481@1.0580232 1.0580232 (165.04076, 12172.09)(166.04582, 2348.9387)(167.03694, 1609.4282) 13 166.0481 166.0481@1.0580232 - 264.067@1.0558699 1.0558699 (263.0593, 6405.8696)(264.06308, 1104.2775)(265.0617, 903.555) 14 264.067 264.067@1.0558699 - 918.5529@1.060898 1.060898 (917.54456, 2905.9824)(918.5483, 1637.84)(919.5591, 1773.61) 4 918.5529 918.5529@1.060898 - 338.3173@1.0609846 1.0609846 (337.31052, 1810.42) 4 338.3173 338.3173@1.0609846 - 298.0541@1.0635409 1.0635409 (297.0469, 3553.26)(298.048, 1139.71) 1 298.0541 298.0541@1.0635409 - 397.1479@1.0676926 1.0676926 (432.1223, 849.08)(396.1402, 10191.375)(397.14316, 2764.675)(398.13647, 1713.9899) 4 397.1479 397.1479@1.0676926 - 532.2697@1.0703707 1.0703707 (531.2659, 2870.79)(532.266, 1154.74)(533.2678, 2435.4)(534.2694, 1033.36)(535.2708, 1854.92) 2 532.2697 532.2697@1.0703707 - 558.3436@1.0735974 1.0735974 (557.3354, 1986.455)(558.34204, 1014.69) 2 558.3436 558.3436@1.0735974 - 270.2555@1.0710531 1.0710531 (539.50256, 918.605)(269.2482, 2676.5076)(270.25238, 876.4381) 15 270.2555 270.2555@1.0710531 - 500.1474@1.0704311 1.0704311 (499.1425, 1557.4667)(500.14297, 921.3499)(501.1416, 1737.6333)(502.1477, 526.62)(503.1456, 1112.65) 3 500.1474 500.1474@1.0704311 - 576.3023@1.0691478 1.0691478 (575.2945, 6571.05)(576.2977, 2121.59)(577.2901, 8455.4795)(578.2928, 2851.343)(579.2842, 2539.86)(580.298, 432.59)(581.2852, 1520.4) 4 576.3023 576.3023@1.0691478 - 546.2572@1.0759584 1.0759584 (545.2512, 4642.015)(546.2548, 1740.9628)(547.2606, 9454.818)(548.2641, 2864.8425)(549.26373, 8003.3345)(550.26636, 2838.7178)(551.2718, 2865.96) 16 546.2572 546.2572@1.0759584 - 662.3295@1.076989 1.076989 (697.2988, 1523.49)(698.2874, 1318.32)(661.32526, 1349.4875)(662.3502, 881.53)(663.3441, 1258.9)(643.31635, 1896.0101)(644.32056, 882.41)(645.3167, 1867.4967)(646.3336, 1062.26) 4 662.3295 662.3295@1.076989 - 530.3052@1.0755352 1.0755352 (529.2979, 5237.91)(530.3009, 1816.08) 1 530.3052 530.3052@1.0755352 - 658.3092@1.0781419 1.0781419 (657.29443, 1377.1699)(658.30225, 603.39996)(659.30914, 1574.5366)(660.3269, 636.57)(661.312, 974.76)(639.2825, 1109.19) 5 658.3092 658.3092@1.0781419 - C21 H50 N13 O S4 1.0788218 [ C21 H50 N13 O S4, mfg=47.62, overall=47.62 ] (663.2838, 978.33)(627.30896, 2344.528)(628.31396, 1228.3743)(629.314, 3877.99)(630.3158, 2112.795)(631.3307, 5226.8)(632.3336, 1913.59)(633.3374, 2122.8) 10 628.3143 C21 H50 N13 O S4 - 562.2975@1.0765347 1.0765347 (561.2902, 3393.92)(562.2931, 996.15) 1 562.2975 562.2975@1.0765347 - 354.1543@1.0779928 1.0779928 (353.14667, 6593.491)(354.14874, 2234.4468)(355.1582, 37060.06) 20 354.1543 354.1543@1.0779928 - 694.3143@1.0793474 1.0793474 (693.3058, 1042.655)(675.2942, 889.39)(676.2959, 738.15)(677.3052, 907.57) 2 694.3143 694.3143@1.0793474 - 524.3232@1.0775342 1.0775342 (559.2917, 3151.31)(523.3193, 1228.11) 1 524.3232 524.3232@1.0775342 - 362.0737@1.0775342 1.0775342 (361.0664, 1976.86)(362.0658, 886.67) 1 362.0737 362.0737@1.0775342 - 642.3093@1.0606773 1.0606773 (641.30286, 1841.6799)(642.3042, 916.50665)(643.31384, 2609.21)(644.31744, 962.02)(645.32465, 2252.735) 4 642.3093 642.3093@1.0606773 - 948.5276@1.0755646 1.0755646 (947.51984, 2200.5474)(948.5234, 1376.5634)(949.5306, 1491.52) 4 948.5276 948.5276@1.0755646 - 558.2557@1.0785338 1.0785338 (557.2485, 1452.33)(558.2419, 1092.83)(559.2497, 2250.79)(560.2558, 0.0)(561.2507, 2498.5) 1 558.2557 558.2557@1.0785338 - 526.3855@1.0798593 1.0798593 (561.3607, 875.1)(525.379, 2586.8782)(526.3805, 902.8375)(527.3903, 903.74) 5 526.3855 526.3855@1.0798593 - 630.3389@1.081046 1.081046 (629.3285, 2422.522)(630.32996, 1188.9366)(631.33057, 2515.2456)(632.33234, 791.3)(633.3329, 1155.31) 10 630.3389 630.3389@1.081046 - 222.0887@1.1630263 1.1630263 (443.1673, 2558.5)(444.167, 1217.07)(445.178, 1421.85)(221.08157, 3404.6719)(222.0858, 932.805) 5 222.0887 222.0887@1.1630263 - 372.1951@1.1140823 1.1140823 (407.1634, 3454.56)(408.1664, 1063.35)(409.1565, 2705.22)(410.1625, 915.96)(371.19064, 2543.2607)(372.19827, 1052.7699)(373.2018, 3346.85)(374.2127, 703.28)(375.2137, 1931.28) 9 372.1951 372.1951@1.1140823 - 602.2807@1.0794657 1.0794657 (601.2742, 2416.4565)(602.27325, 1093.7474)(603.2846, 4009.19)(604.28723, 1518.6881)(605.2919, 3733.3384)(606.29407, 1088.345) 11 602.2807 602.2807@1.0794657 - 342.2758@1.0769446 1.0769446 (341.26883, 7243.6826)(342.2724, 3509.58)(323.2587, 4198.27)(324.2626, 1309.84) 4 342.2758 342.2758@1.0769446 - 600.2704@1.0817194 1.0817194 (599.26324, 1551.82)(600.2636, 749.46) 4 600.2704 600.2704@1.0817194 - 540.2542@1.091046 1.091046 (539.24854, 1514.694)(540.2566, 771.865)(541.2514, 1728.61) 5 540.2542 540.2542@1.091046 - 616.2972@1.0752861 1.0752861 (615.2898, 1565.4116)(616.29224, 811.09796)(617.2782, 2121.5898)(618.2829, 990.4067)(619.2856, 2804.665) 6 616.2972 616.2972@1.0752861 - 196.1463@1.0786616 1.0786616 (195.13908, 3969.25)(196.142, 1705.53) 3 196.1463 196.1463@1.0786616 - 574.2962@1.0761033 1.0761033 (609.2686, 1549.98)(610.2699, 783.68)(611.2691, 1565.11)(612.2734, 704.68)(573.28375, 1565.1101)(574.2769, 982.79)(575.2926, 2441.4)(576.3006, 640.91) 2 574.2962 574.2962@1.0761033 - 608.3134@1.082062 1.082062 (607.302, 2200.465)(608.3008, 1158.76)(609.294, 1616.43) 4 608.3134 608.3134@1.082062 - 622.2961@1.0788925 1.0788925 (621.29065, 2681.022)(622.28845, 1121.9675)(623.29803, 1730.5166) 5 622.2961 622.2961@1.0788925 - 448.203@1.0823383 1.0823383 (447.19705, 2013.58)(448.1957, 915.33) 3 448.203 448.203@1.0823383 - 650.2812@1.0796523 1.0796523 (649.2781, 1320.595)(650.29395, 724.095)(651.276, 2037.1)(652.2781, 466.88) 2 650.2812 650.2812@1.0796523 - 522.2571@1.0806737 1.0806737 (557.2235, 1317.67)(558.2284, 985.45)(559.2237, 2275.69)(560.2245, 790.55)(561.2449, 4978.34)(521.2537, 2191.8823)(522.25336, 817.88666)(523.24664, 1909.9066)(524.25104, 436.16)(525.2435, 1067.52) 4 522.2571 522.2571@1.0806737 - 676.3198@1.0816169 1.0816169 (675.3111, 1413.05)(676.299, 653.43)(677.3164, 1108.56)(657.2968, 1190.92)(658.2957, 737.03) 2 676.3198 676.3198@1.0816169 - 656.2848@1.0815324 1.0815324 (655.2775, 1191.01)(656.2989, 591.89) 1 656.2848 656.2848@1.0815324 - 594.2975@1.0789816 1.0789816 (629.249, 801.48)(593.28503, 1546.868)(594.28723, 827.53754)(595.2912, 1965.78) 5 594.2975 594.2975@1.0789816 - 596.2612@1.079877 1.079877 (595.2567, 2276.8198)(596.25836, 1018.54004)(597.25287, 2058.66)(598.2515, 1019.43)(599.2513, 1338.51)(577.2465, 2291.92)(578.261, 857.02) 5 596.2612 596.2612@1.079877 - 564.2641@1.0864362 1.0864362 (563.257, 2548.9077)(564.2589, 1176.9137)(565.264, 2462.915)(566.2606, 1298.6975)(567.2684, 1545.4867) 9 564.2641 564.2641@1.0864362 - 580.2591@1.081027 1.081027 (579.25085, 3253.7244)(580.2529, 1220.4258)(581.2536, 2579.3887)(582.2562, 932.1825)(583.2531, 1718.2067) 7 580.2591 580.2591@1.081027 - 500.3709@1.0849316 1.0849316 (535.339, 1837.42)(499.36664, 3478.1533)(500.3695, 1236.7267) 9 500.3709 500.3709@1.0849316 - 448.1437@1.091231 1.091231 (447.1365, 5192.3247)(448.13754, 1740.3683)(449.1433, 5340.7983)(450.1452, 1989.666)(451.15427, 3775.575) 15 448.1437 448.1437@1.091231 - 382.2308@1.0844643 1.0844643 (381.22394, 5421.886)(382.22705, 1508.4976) 14 382.2308 382.2308@1.0844643 - PD 169316 1.082761 PD 169316 [ C20 H13 F N4 O2, db=71.28, overall=35.64, CAS ID=152121-53-4, METLIN ID=64644 ] 152121-53-4 (395.07175, 6457.4736)(396.07474, 1933.0085)(397.06906, 9103.574)(398.07358, 1932.9933)(399.07217, 1014.42)(377.0605, 1291.58) 14 396.0795 PD 169316 - 702.3697@1.0871768 1.0871768 (701.35986, 1470.8267)(702.3652, 826.23)(703.3712, 1514.11) 3 702.3697 702.3697@1.0871768 - 696.4598@1.0825939 1.0825939 (731.4325, 649.28)(695.451, 1433.34)(696.4685, 991.42) 3 696.4598 696.4598@1.0825939 - 677.417@1.0883243 1.0883243 (676.4098, 1857.1119)(677.4197, 1633.76)(658.3965, 1735.86) 5 677.417 677.417@1.0883243 - 672.3935@1.086223 1.086223 (671.3862, 2926.6218)(672.3887, 1301.9392)(673.3999, 5246.4194)(674.40247, 2130.0735)(675.40686, 5390.556)(676.41125, 2062.63)(677.4166, 2817.13)(653.3759, 2163.1191)(654.3798, 1213.3539)(655.3873, 3807.936)(656.39087, 1781.0074)(657.3952, 4369.8433)(658.3993, 1730.7533)(659.4062, 2548.9849) 23 672.3935 672.3935@1.086223 - 596.4991@1.0893493 1.0893493 (595.4918, 3233.1274)(596.4958, 1522.6342)(597.49585, 880.16) 8 596.4991 596.4991@1.0893493 - 736.375@1.0928533 1.0928533 (735.36914, 2993.919)(736.3743, 1468.8739)(737.37244, 3783.7)(738.3773, 1485.961)(739.39136, 1725.393)(740.3972, 523.56)(717.3575, 1618.6832)(718.3617, 1062.825)(719.3668, 2436.35)(720.3755, 930.73) 12 736.375 736.375@1.0928533 - 505.1055@1.0915276 1.0915276 (504.0982, 1122.92) 1 505.1055 505.1055@1.0915276 - 344.2228@1.1007054 1.1007054 (343.21646, 31711.621)(344.22025, 6440.81) 2 344.2228 344.2228@1.1007054 - 126.104@1.1041942 1.1041942 (251.1997, 883.29)(125.0971, 1807.28) 2 126.104 126.104@1.1041942 - 762.5629@1.1004701 1.1004701 (761.5561, 2722.782)(762.5587, 1661.0878)(763.55615, 1293.9633) 10 762.5629 762.5629@1.1004701 - 437.1617@1.1070571 1.1070571 (436.15448, 2012.89) 2 437.1617 437.1617@1.1070571 - 140.1202@1.1226485 1.1226485 (139.11273, 2650.04) 6 140.1202 140.1202@1.1226485 - Lesquerolic acid 1.1050663 Lesquerolic acid [ C20 H38 O3, mfg=73.58, db=73.46, overall=73.52, Lipid ID=LMFA01050117, METLIN ID=35494 ] (325.27353, 4365.225)(326.27728, 1228.4761)(307.26184, 1994.25) 17 326.2805 Lesquerolic acid - LMFA01050117 656.4493@1.1001828 1.1001828 (655.44183, 28141.752)(656.4489, 11871.943)(657.453, 5271.603)(658.4542, 2153.475)(637.43146, 15357.87)(638.43463, 6337.4233) 7 656.4493 656.4493@1.1001828 - 622.4439@1.10783 1.10783 (621.4364, 3342.71)(622.44, 1534.735)(623.4513, 2372.0352)(603.4264, 866.28503)(604.4192, 750.08) 8 622.4439 622.4439@1.10783 - 789.5662@1.1055703 1.1055703 (788.5579, 1068.91)(789.5632, 815.28503) 2 789.5662 789.5662@1.1055703 - C16 H38 N3 O2 S3 1.1076394 [ C16 H38 N3 O2 S3, mfg=68.74, overall=34.37 ] (399.20197, 4284.464)(400.20645, 1359.458)(401.2143, 1129.15) 13 400.2094 C16 H38 N3 O2 S3 - Jasmonic acid - 1.1212678 1.1212678 C08491 Jasmonic acid [ C12 H18 O3, mfg=86.29, db=86.28, overall=86.29, CAS ID=6894-38-8, Lipid ID=LMFA02020001, KEGG ID=C08491, METLIN ID=3345 ] 6894-38-8 (455.2233, 1747.094)(456.2203, 1259.68)(419.241, 1302.04)(209.1181, 12067.334)(210.12148, 1780.6913)(191.10754, 2114.67) 25 210.1256 Jasmonic acid - 1.1212678 - LMFA02020001 410.1865@1.109519 1.109519 (409.1792, 3359.81)(410.1833, 1361.39) 1 410.1865 410.1865@1.109519 - 278.1877@1.1211683 1.1211683 (591.3407, 758.27)(555.3679, 846.54504)(277.18033, 3497.3625)(278.18344, 1048.0225) 16 278.1877 278.1877@1.1211683 - 574.3385@1.1083217 1.1083217 (573.32983, 2293.7234)(574.33734, 1106.095) 3 574.3385 574.3385@1.1083217 - C36 H69 Cl N O3 S2 1.1057812 [ C36 H69 Cl N O3 S2, mfg=64.61, overall=64.61 ] (661.42786, 3223.498)(662.43054, 1387.799)(663.4406, 1977.9811)(664.44836, 1387.5249) 10 662.4358 C36 H69 Cl N O3 S2 - 710.5121@1.1055274 1.1055274 (709.5062, 2766.9177)(710.50964, 1131.635)(711.50616, 831.365)(691.4972, 1090.315) 4 710.5121 710.5121@1.1055274 - 182.1299@1.1410092 1.1410092 (363.25195, 2508.8726)(364.2546, 909.78)(181.1229, 2887.4023)(182.12662, 978.14197)(163.1129, 2758.83) 14 182.1299 182.1299@1.1410092 - 364.2068@1.110846 1.110846 (363.20062, 10293.459)(364.20407, 2470.5613)(365.19507, 6809.7666)(366.198, 1873.4701)(367.21323, 7150.0225)(368.21567, 1714.5233) 8 364.2068 364.2068@1.110846 - 614.4517@1.105122 1.105122 (613.4416, 2031.6345)(614.4459, 1112.488)(615.4546, 2128.97) 9 614.4517 614.4517@1.105122 - 660.4919@1.1188241 1.1188241 (659.48663, 1533.9567)(660.48914, 977.29004)(661.4997, 754.24)(641.473, 6064.04)(642.479, 2767.61) 3 660.4919 660.4919@1.1188241 - 688.4968@1.1149658 1.1149658 (687.48517, 2243.5183)(688.48584, 1256.725)(689.4973, 2174.8823)(690.5004, 1170.73)(691.5062, 1479.145) 6 688.4968 688.4968@1.1149658 - 336.1964@1.1305685 1.1305685 (671.3876, 3018.415)(672.3878, 1393.6101)(673.4006, 6092.14)(674.4033, 2381.395)(675.4065, 4924.14)(335.18625, 3593.374)(336.19055, 1972.8467)(337.19238, 1921.7633) 8 336.1964 336.1964@1.1305685 - 466.3284@1.1177394 1.1177394 (465.32098, 4209.425)(466.3233, 2364.55) 2 466.3284 466.3284@1.1177394 - 688.4389@1.1122812 1.1122812 (687.4339, 6887.6157)(688.43915, 3166.0461)(689.43945, 3900.635)(690.4521, 2262.44)(669.4231, 2349.77)(670.4297, 975.9)(671.4364, 3135.04) 7 688.4389 688.4389@1.1122812 - C30 H52 O5 1.1116612 [ C30 H52 O5, mfg=76.39, overall=76.39 ] (527.353, 986.90247)(491.37305, 2808.2087)(492.37607, 1057.7881)(493.38596, 2011.99)(494.3921, 560.47)(495.4052, 848.32)(473.3635, 3570.54)(474.3654, 1217.63) 25 492.3801 C30 H52 O5 - 522.3924@1.1143819 1.1143819 (521.38336, 2466.0667)(522.3866, 1249.15)(523.3674, 841.22) 3 522.3924 522.3924@1.1143819 - 270.1466@1.116763 1.116763 (269.13913, 4080.407)(270.14407, 914.61163)(251.1288, 4792.21)(252.1321, 890.5) 6 270.1466 270.1466@1.116763 - 372.3235@1.1165497 1.1165497 (371.31577, 2900.396)(372.31964, 1270.5449) 5 372.3235 372.3235@1.1165497 - 640.4538@1.1099837 1.1099837 (639.44794, 11455.28)(640.4515, 4526.136)(641.4658, 7404.86)(642.4663, 6256.73) 9 640.4538 640.4538@1.1099837 - 304.2024@1.1178975 1.1178975 (303.19632, 3138.3884)(304.19925, 1020.0043) 11 304.2024 304.2024@1.1178975 - 191.1074@1.1146555 1.1146555 (190.09982, 3177.6082)(191.10652, 1092.3301) 16 191.1074 191.1074@1.1146555 - Prostaglandin D1 Alcohol 1.1545147 Prostaglandin D1 Alcohol [ C20 H36 O4, db=81.46, overall=81.46, METLIN ID=45415 ] (339.2534, 7553.8525)(340.25653, 1848.757)(169.12328, 3448.257)(170.1269, 780.99)(151.1127, 1385.425) 21 170.1304 Prostaglandin D1 Alcohol - 398.2675@1.1195142 1.1195142 (397.2602, 3386.41)(398.2642, 793.66) 1 398.2675 398.2675@1.1195142 - 672.4448@1.1208605 1.1208605 (671.4394, 2183.2825)(672.4405, 1197.6699) 4 672.4448 672.4448@1.1208605 - 753.4967@1.1172713 1.1172713 (752.48926, 2174.6414)(753.49896, 1477.1484)(754.495, 1142.91) 7 753.4967 753.4967@1.1172713 - 536.4062@1.1192693 1.1192693 (535.3991, 3158.909)(536.40234, 1190.6533)(517.38837, 1795.4434)(518.3928, 1113.01) 9 536.4062 536.4062@1.1192693 - 354.2396@1.1199694 1.1199694 (707.4663, 1100.23)(353.2289, 4595.3267)(354.23447, 1322.0734)(335.2223, 24934.02)(336.2262, 5455.33) 3 354.2396 354.2396@1.1199694 - 236.1406@1.1342212 1.1342212 (235.13338, 4455.1504)(236.13525, 1546.01) 4 236.1406 236.1406@1.1342212 - 137.0236@1.1227026 1.1227026 (136.0164, 1599.7433) 6 137.0236 137.0236@1.1227026 - 456.3238@1.1562917 1.1562917 (455.31934, 4242.686)(456.31845, 902.1433)(457.3129, 2582.0466)(458.3147, 417.53)(459.3224, 1490.62) 7 456.3238 456.3238@1.1562917 - 509.1186@1.1259032 1.1259032 (508.10974, 1716.4434)(509.115, 1180.735)(510.1211, 946.33) 3 509.1186 509.1186@1.1259032 - 352.1882@1.1250532 1.1250532 (703.3699, 1451.4)(351.18048, 1533.11) 2 352.1882 352.1882@1.1250532 - 444.3091@1.1268129 1.1268129 (479.2776, 1433.77)(443.30203, 2401.145)(444.3053, 1060.76) 4 444.3091 444.3091@1.1268129 - 480.3434@1.1362511 1.1362511 (515.3058, 1159.55)(479.33624, 2405.318)(480.3394, 1057.8735)(481.3495, 2886.79) 14 480.3434 480.3434@1.1362511 - 648.4559@1.0957452 1.0957452 (647.4499, 10043.896)(648.45215, 3579.8567)(649.4638, 3085.9167)(650.469, 2181.41) 3 648.4559 648.4559@1.0957452 - 581.0146@1.126014 1.126014 (580.00745, 3041.828)(581.0106, 1105.2158)(582.0057, 2689.7534)(583.0107, 605.37) 20 581.0146 581.0146@1.126014 - 600.3867@1.1266229 1.1266229 (599.3799, 3026.0625)(600.38367, 1333.4875)(601.3766, 1790.56) 4 600.3867 600.3867@1.1266229 - 454.2109@1.1262897 1.1262897 (453.20462, 3047.4556)(454.2071, 1496.9926)(455.20123, 1370.395) 7 454.2109 454.2109@1.1262897 - C21 H43 Cl N O2 S 1.1294414 [ C21 H43 Cl N O2 S, mfg=73.34, overall=73.34 ] (407.26117, 4024.6477)(408.2634, 1139.8185)(409.2588, 2053.5354)(410.2685, 1370.25)(411.2678, 636.22) 16 408.2655 C21 H43 Cl N O2 S - 284.2344@1.125018 1.125018 (283.22675, 2509.6265)(284.23108, 762.94336) 9 284.2344 284.2344@1.125018 - 364.082@1.1295094 1.1295094 (363.0747, 2235.04)(364.0877, 1152.07) 1 364.082 364.082@1.1295094 - 418.1572@1.0896418 1.0896418 (453.129, 2068.53)(417.14862, 2847.0503)(418.15222, 1344.4532) 5 418.1572 418.1572@1.0896418 - 308.9917@1.1286689 1.1286689 (307.9844, 3886.7659)(308.98782, 1048.4567) 7 308.9917 308.9917@1.1286689 - 163.027@1.1309161 1.1309161 (162.01967, 3251.4148) 4 163.027 163.027@1.1309161 - 482.3584@1.1412414 1.1412414 (481.3515, 2083.7917)(482.35458, 928.7175)(483.3606, 2318.1) 15 482.3584 482.3584@1.1412414 - 453.1596@1.1017524 1.1017524 (488.1205, 1180.68)(452.15082, 1820.5062)(453.1619, 1391.74)(434.1425, 774.5) 8 453.1596 453.1596@1.1017524 - 412.1541@1.1315085 1.1315085 (411.1468, 2063.66)(412.1465, 1021.47)(413.1351, 1753.47) 1 412.1541 412.1541@1.1315085 - 234.089@1.132508 1.132508 (233.0817, 1585.6) 1 234.089 234.089@1.132508 - 150.068@1.1512747 1.1512747 (149.06058, 3211.27)(150.05977, 975.05) 8 150.068 150.068@1.1512747 - 699.5142@1.1267853 1.1267853 (698.5058, 1853.67)(699.51575, 1252.2051)(700.51526, 973.895) 4 699.5142 699.5142@1.1267853 - 224.0667@1.1257774 1.1257774 (483.1053, 1239.01)(484.1156, 783.83)(485.1158, 1966.68)(223.05905, 2608.72)(224.064, 729.76) 4 224.0667 224.0667@1.1257774 - 706.4993@1.1521419 1.1521419 (705.492, 1791.4382)(706.4959, 1247.2244)(707.49176, 748.04004) 11 706.4993 706.4993@1.1521419 - 586.3703@1.1314772 1.1314772 (585.3637, 3176.1448)(586.367, 1607.3033)(587.3588, 1181.5) 6 586.3703 586.3703@1.1314772 - 566.3805@1.1335075 1.1335075 (565.3732, 1175.24) 1 566.3805 566.3805@1.1335075 - 623.1232@1.1333079 1.1333079 (622.1162, 1470.9314)(623.11786, 990.92505)(624.11395, 1979.7767)(625.1177, 560.26)(626.1125, 871.85) 7 623.1232 623.1232@1.1333079 - 238.0841@1.1846105 1.1846105 (237.07713, 2914.7034)(238.07811, 859.61005) 3 238.0841 238.0841@1.1846105 - 218.9991@1.1358994 1.1358994 (217.99182, 14688.217)(218.99504, 2640.164)(219.98749, 2155.28) 8 218.9991 218.9991@1.1358994 - 238.0414@1.1341288 1.1341288 (237.0345, 2261.51) 2 238.0414 238.0414@1.1341288 - 242.0542@1.1378062 1.1378062 (241.04544, 3594.6875)(242.0482, 1070.0801) 4 242.0542 242.0542@1.1378062 - Artabsin 1.114883 C09301 Artabsin [ C15 H20 O3, mfg=71.24, db=71.18, overall=71.21, CAS ID=24399-20-0, KEGG ID=C09301, METLIN ID=67587 ] 24399-20-0 (247.13391, 3685.3567)(248.13719, 971.1684)(229.1236, 1124.56) 14 248.1409 Artabsin - 391.11@1.1385052 1.1385052 (390.1027, 1125.42) 1 391.11 391.11@1.1385052 - 572.3567@1.1251901 1.1251901 (571.34845, 2570.625)(572.35376, 1158.4867)(573.3515, 1131.93)(553.3358, 1498.74) 4 572.3567 572.3567@1.1251901 - 524.3209@1.1623985 1.1623985 (523.3112, 3335.6301)(524.3125, 1615.54)(525.3168, 1275.5) 3 524.3209 524.3209@1.1623985 - 58.0417@1.13407 1.13407 (115.0763, 3186.31)(57.034348, 1526.185) 2 58.0417 58.0417@1.13407 - 558.34@1.1438998 1.1438998 (557.333, 2171.0232)(558.33484, 1165.55)(559.322, 709.29) 3 558.34 558.34@1.1438998 - 407.2149@1.1233609 1.1233609 (406.20746, 2878.5374)(407.20978, 1420.72)(408.2197, 898.33) 7 407.2149 407.2149@1.1233609 - 7-Decynoic acid, 5-oxo- 1.1460311 7-Decynoic acid, 5-oxo- [ C10 H14 O3, mfg=67.05, db=67.03, overall=67.04, Lipid ID=LMFA01030579, METLIN ID=74236 ] (399.1583, 900.04)(363.18164, 1761.0599)(181.08656, 5297.843)(182.09042, 1161.71)(163.076, 2735.92)(164.0769, 939.56) 20 182.0939 7-Decynoic acid, 5-oxo- - LMFA01030579 368.1404@1.1483626 1.1483626 (403.112, 897.15)(367.1336, 1355.385)(368.1385, 644.06) 2 368.1404 368.1404@1.1483626 - 232.1096@1.1846132 1.1846132 (231.1017, 1738.7151) 2 232.1096 232.1096@1.1846132 - 1-Cyclohexene-1-acrylic acid, 2,6,6-trimethyl-3-oxo- 1.157571 1-Cyclohexene-1-acrylic acid, 2,6,6-trimethyl-3-oxo- [ C12 H16 O3, mfg=72.26, db=72.22, overall=72.24, CAS ID=28043-09-6, METLIN ID=2291 ] 28043-09-6 (451.1874, 898.09)(415.21173, 1731.729)(416.21237, 852.68243)(417.2118, 489.84003)(207.1026, 8436.592)(208.10513, 1810.5323)(189.09215, 2596.255) 17 208.1099 1-Cyclohexene-1-acrylic acid, 2,6,6-trimethyl-3-oxo- - 378.2387@1.1355779 1.1355779 (413.2031, 599.26)(377.23068, 2303.0425)(378.23117, 1044.4125)(359.2222, 29430.73)(360.2254, 7756.0) 8 378.2387 378.2387@1.1355779 - 286.2506@1.1381086 1.1381086 (285.24194, 1857.18)(286.2459, 845.57) 4 286.2506 286.2506@1.1381086 - 190.0994@1.1584955 1.1584955 (189.0922, 3176.33)(190.0961, 790.88) 1 190.0994 190.0994@1.1584955 - 181.1174@1.1584955 1.1584955 (361.2283, 3776.27)(180.1087, 864.23) 1 181.1174 181.1174@1.1584955 - 117.0579@1.1530093 1.1530093 (116.05046, 3592.9797)(117.0544, 808.49) 5 117.0579 117.0579@1.1530093 - 236.1047@1.148601 1.148601 (507.1808, 686.09)(471.20645, 1911.625)(472.21332, 953.13)(473.2181, 1290.26)(235.09743, 3037.9143) 12 236.1047 236.1047@1.148601 - 242.1514@1.1274823 1.1274823 (519.2681, 2015.2435)(520.2716, 667.21)(521.2636, 1781.06)(241.14429, 2861.6492)(242.14694, 733.15283) 14 242.1514 242.1514@1.1274823 - 315.2486@1.1616361 1.1616361 (314.24115, 4210.395) 2 315.2486 315.2486@1.1616361 - 382.2332@1.1624935 1.1624935 (381.226, 2355.8)(382.2222, 920.95) 1 382.2332 382.2332@1.1624935 - 468.1092@1.1640105 1.1640105 (467.1032, 2726.936)(468.10645, 968.522) 10 468.1092 468.1092@1.1640105 - 265.1393@1.140901 1.140901 (264.13123, 1289.205) 2 265.1393 265.1393@1.140901 - 400.2089@1.1617402 1.1617402 (399.20187, 5749.738)(400.20566, 1826.1628) 9 400.2089 400.2089@1.1617402 - 356.2556@1.1231341 1.1231341 (711.5035, 1199.76)(355.24738, 2799.0176)(356.2484, 852.8133)(357.2565, 954.04)(337.23785, 15015.824)(338.241, 3688.12) 4 356.2556 356.2556@1.1231341 - 397.3188@1.1660297 1.1660297 (396.3109, 3028.1948)(397.3149, 1557.45) 2 397.3188 397.3188@1.1660297 - 415.2262@1.1664916 1.1664916 (414.2189, 2086.79) 1 415.2262 415.2262@1.1664916 - 367.3073@1.1674911 1.1674911 (366.3, 2202.23)(367.2902, 1183.09) 1 367.3073 367.3073@1.1674911 - 394.2341@1.1422541 1.1422541 (429.201, 1697.54)(393.22662, 3363.3726)(394.22794, 1217.6813)(395.2152, 12507.76)(396.2059, 2506.32) 13 394.2341 394.2341@1.1422541 - 411.2982@1.1695282 1.1695282 (410.29025, 3156.6)(411.2945, 2488.38) 2 411.2982 411.2982@1.1695282 - 274.1425@1.1731058 1.1731058 (273.1352, 3739.58)(274.13947, 910.635)(275.1284, 2058.64) 5 274.1425 274.1425@1.1731058 - 62.9955@1.1438998 1.1438998 (61.988262, 9084.614) 5 62.9955 62.9955@1.1438998 - 358.2038@1.1694901 1.1694901 (357.1966, 3323.6)(358.203, 899.1) 1 358.2038 358.2038@1.1694901 - 365.2922@1.1709052 1.1709052 (400.2617, 2036.85)(401.2572, 915.49)(402.2662, 844.42)(364.28516, 4931.7935)(365.2891, 3362.44) 3 365.2922 365.2922@1.1709052 - 268.2032@1.1700091 1.1700091 (267.19598, 9578.781)(268.19922, 1830.8722) 15 268.2032 268.2032@1.1700091 - 374.2663@1.1709487 1.1709487 (373.25888, 3770.5437)(374.26324, 1215.5)(355.2482, 2198.21) 3 374.2663 374.2663@1.1709487 - 248.1767@1.140643 1.140643 (495.34393, 2778.99)(496.3446, 1602.91)(247.16985, 1745.034) 12 248.1767 248.1767@1.140643 - 358.2336@1.1745533 1.1745533 (357.2266, 4435.5034)(358.22858, 1080.98) 3 358.2336 358.2336@1.1745533 - 647.5169@1.1734982 1.1734982 (646.5093, 2298.155) 2 647.5169 647.5169@1.1734982 - 360.0565@1.1715367 1.1715367 (359.0495, 1709.76)(360.0502, 674.23)(361.0552, 1182.32) 2 360.0565 360.0565@1.1715367 - 173.1131@1.1744877 1.1744877 (172.1058, 2499.97) 1 173.1131 173.1131@1.1744877 - C37 H60 N10 O 1.1710082 [ C37 H60 N10 O, mfg=66.61, overall=66.61 ] (695.4683, 570.44)(696.4851, 547.34)(697.4556, 581.0)(659.4878, 2766.0)(660.4914, 1470.2609) 17 660.4952 C37 H60 N10 O - 276.1751@1.1403271 1.1403271 (275.16663, 3798.1194)(276.17038, 1191.03) 11 276.1751 276.1751@1.1403271 - 670.518@1.1800013 1.1800013 (705.49194, 1697.1951)(706.49536, 1157.665)(707.4906, 791.09)(669.5089, 4242.139)(670.5125, 2326.5542)(671.5215, 2060.1025)(672.5259, 1277.27) 10 670.518 670.518@1.1800013 - 3-Indoleacetic Acid 1.181309 C00954 3-Indoleacetic Acid [ C10 H9 N O2, mfg=47.61, db=47.62, overall=47.61, CAS ID=87-51-4, KEGG ID=C00954, HMP ID=HMDB00197, METLIN ID=70 ] 87-51-4 (385.0966, 1046.21)(174.05608, 2837.6643) 11 175.0633 3-Indoleacetic Acid HMDB00197 - 430.1309@1.1690819 1.1690819 (429.12494, 2221.758)(430.13376, 949.77747)(431.1346, 1526.0333) 5 430.1309 430.1309@1.1690819 - 338.1729@1.1807276 1.1807276 (337.16617, 3696.1165)(338.1668, 1104.3066)(319.15308, 2842.99)(320.1473, 637.21) 6 338.1729 338.1729@1.1807276 - 716.522@1.1787823 1.1787823 (715.51416, 2204.29)(716.5165, 1193.555)(717.5254, 989.8025) 4 716.522 716.522@1.1787823 - 356.1838@1.1846505 1.1846505 (391.1609, 733.94)(355.18015, 5909.3384)(356.18118, 2421.5798)(337.1656, 12771.28)(338.1695, 3623.29) 7 356.1838 356.1838@1.1846505 - 369.3225@1.1794852 1.1794852 (368.3152, 2039.1) 1 369.3225 369.3225@1.1794852 - 179.0586@1.1483918 1.1483918 (178.05193, 4652.6567)(160.0406, 4909.41)(161.0419, 858.67) 3 179.0586 179.0586@1.1483918 - 204.0785@1.1739521 1.1739521 (407.14395, 2979.33)(408.15112, 1003.7233)(409.14322, 3034.5598)(410.1455, 228.52)(203.07065, 1318.4943)(204.0704, 986.65) 7 204.0785 204.0785@1.1739521 - 326.1359@1.1809907 1.1809907 (361.1045, 895.97)(325.12988, 3029.1526)(326.1332, 854.45) 4 326.1359 326.1359@1.1809907 - 438.1885@1.1844828 1.1844828 (437.1812, 3359.51) 1 438.1885 438.1885@1.1844828 - 216.1361@1.1914146 1.1914146 (431.26364, 4580.707)(215.12898, 7560.126)(216.13226, 1244.2218)(217.12236, 1089.7534)(197.1182, 24056.86)(198.1214, 3155.28) 14 216.1361 216.1361@1.1914146 - 288.172@1.1398273 1.1398273 (287.16434, 4249.586)(288.1677, 1379.6499) 18 288.172 288.172@1.1398273 - 470.1295@1.2096592 1.2096592 (469.1235, 2138.88)(470.1224, 1084.58)(471.1278, 2542.95)(472.1259, 566.49) 2 470.1295 470.1295@1.2096592 - 292.1528@1.188867 1.188867 (291.1464, 6823.499)(292.15085, 1307.15)(293.141, 2353.6233)(273.1351, 2119.28)(274.139, 679.43)(275.1274, 1256.75) 7 292.1528 292.1528@1.188867 - 238.1194@1.1581379 1.1581379 (237.11232, 4732.0674)(238.115, 1091.4708)(219.1024, 5021.72)(220.1043, 981.9) 12 238.1194 238.1194@1.1581379 - 468.3073@1.1649636 1.1649636 (467.29285, 1565.9366)(468.2896, 536.11) 3 468.3073 468.3073@1.1649636 - 426.1654@1.181598 1.181598 (425.16483, 3056.665)(426.1729, 1490.9756)(427.15848, 3560.4304)(428.15372, 869.48663) 11 426.1654 426.1654@1.181598 - 583.4804@1.1915181 1.1915181 (582.4732, 1949.8151)(583.4768, 1384.0) 2 583.4804 583.4804@1.1915181 - 198.1253@1.1862174 1.1862174 (395.2404, 1160.13)(197.11821, 12293.739)(198.12108, 1936.3063) 12 198.1253 198.1253@1.1862174 - 382.2074@1.1886538 1.1886538 (417.1725, 1245.01)(381.1956, 7203.89)(382.19788, 1985.1864)(383.2047, 6297.3115)(384.2091, 2417.81)(385.22153, 3409.2332) 12 382.2074 382.2074@1.1886538 - 84.0574@1.180073 1.180073 (167.10725, 2797.3215)(168.1096, 683.31)(83.050125, 1479.2316) 7 84.0574 84.0574@1.180073 - 694.4253@1.1420944 1.1420944 (693.4133, 1158.62)(694.397, 533.38) 2 694.4253 694.4253@1.1420944 - 409.2305@1.1969109 1.1969109 (408.22235, 6103.3184)(409.22327, 3847.2522)(410.22525, 1425.05) 10 409.2305 409.2305@1.1969109 - 714.4536@1.1953787 1.1953787 (713.446, 3503.7285)(714.4486, 1670.6699)(715.454, 1084.415) 6 714.4536 714.4536@1.1953787 - 200.1411@1.1883392 1.1883392 (399.2745, 4072.165)(400.278, 1291.38)(199.13339, 4505.217)(200.13693, 1034.4543)(181.1232, 3217.72) 14 200.1411 200.1411@1.1883392 - 404.1924@1.1717917 1.1717917 (403.18573, 3300.839)(404.1904, 1704.9857)(405.19232, 2730.1199)(406.1961, 432.89)(407.2066, 4630.76) 15 404.1924 404.1924@1.1717917 - 186.0287@1.2008619 1.2008619 (185.02136, 4656.66) 3 186.0287 186.0287@1.2008619 - 244.1309@1.1981113 1.1981113 (487.25043, 828.92505)(243.12347, 3606.423)(244.12595, 841.73)(245.1318, 1481.85)(225.11299, 7416.777)(226.1165, 1875.67) 9 244.1309 244.1309@1.1981113 - 366.1098@1.2044733 1.2044733 (365.1025, 1350.76)(366.106, 513.34) 1 366.1098 366.1098@1.2044733 - 201.0422@1.2071364 1.2071364 (200.03543, 5090.796)(201.03865, 1420.5233) 5 201.0422 201.0422@1.2071364 - 170.0578@1.1899285 1.1899285 (339.10815, 1437.825)(340.1084, 587.43)(169.05057, 3598.2788)(170.0507, 941.32)(151.0401, 14447.65)(152.0439, 1976.33) 10 170.0578 170.0578@1.1899285 - 426.2245@1.1528403 1.1528403 (425.21698, 2120.298)(426.2168, 933.795)(427.2118, 1471.91)(407.20654, 3794.0898) 5 426.2245 426.2245@1.1528403 - 613.4913@1.214164 1.214164 (612.4829, 1624.4332)(613.4872, 931.46) 3 613.4913 613.4913@1.214164 - 421.2944@1.2214649 1.2214649 (420.2872, 2019.39)(402.2765, 2472.66) 1 421.2944 421.2944@1.2214649 - 272.1987@1.2327626 1.2327626 (271.192, 11034.828)(272.19498, 2596.82)(253.1798, 842.62) 7 272.1987 272.1987@1.2327626 - 358.1992@1.2451967 1.2451967 (393.17096, 1072.385)(357.1918, 3960.1538)(358.19885, 1233.8726)(359.20056, 6217.8066)(360.20084, 1021.0234) 5 358.1992 358.1992@1.2451967 - 214.1205@1.2203269 1.2203269 (427.2322, 1586.5657)(428.2368, 1173.84)(213.11324, 7286.836)(214.11658, 1402.6022)(195.1026, 8421.77)(196.1057, 980.1) 16 214.1205 214.1205@1.2203269 - 160.0804@1.227462 1.227462 (319.1519, 2142.95)(320.1555, 968.63)(159.0742, 1091.17) 1 160.0804 160.0804@1.227462 - 418.0437@1.2302185 1.2302185 (417.03555, 2841.478)(418.0365, 1303.92) 5 418.0437 418.0437@1.2302185 - 197.9176@1.2314117 1.2314117 (196.91042, 33640.805)(197.91458, 1191.9559) 5 197.9176 197.9176@1.2314117 - 258.147@1.2424152 1.2424152 (257.13895, 2464.2056)(258.14264, 907.805)(259.1271, 582.07) 7 258.147 258.147@1.2424152 - C27 H42 Cl O2 1.230272 [ C27 H42 Cl O2, mfg=67.43, overall=33.71 ] (468.2597, 3594.7397)(469.2573, 1202.0267)(432.27826, 4314.4346)(433.2791, 1593.713)(434.29028, 1466.12) 20 433.2852 C27 H42 Cl O2 - 184.146@1.2177604 1.2177604 (367.2848, 2430.09)(368.2866, 1035.18)(183.13892, 3198.525)(184.14244, 896.5334) 13 184.146 184.146@1.2177604 - 286.1058@1.2294613 1.2294613 (285.0982, 2951.9597)(286.09793, 1093.0734) 7 286.1058 286.1058@1.2294613 - 383.199@1.2364576 1.2364576 (382.1917, 1893.43) 1 383.199 383.199@1.2364576 - 3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid - 1.2354674 1.2354674 3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid [ C24 H38 O5, mfg=78.72, db=78.70, overall=78.71, METLIN ID=42916 ] (811.5354, 2084.9448)(441.2413, 2623.0637)(442.24457, 1258.0645)(443.23776, 1596.8463)(405.26425, 9905.074)(406.26636, 3817.2734)(407.27148, 1326.14) 22 406.2715 3?,11?-Dihydroxy-12-oxo-5?-cholan-24-oic Acid - 1.2354674 - 250.1187@1.2367367 1.2367367 (249.11122, 2277.8152)(250.1136, 830.15)(231.1018, 657.84) 6 250.1187 250.1187@1.2367367 - 380.2554@1.2191908 1.2191908 (415.2245, 1102.76)(379.24838, 2372.27)(380.25177, 771.62396)(381.2597, 767.81) 7 380.2554 380.2554@1.2191908 - 360.2153@1.1681659 1.1681659 (395.1844, 5656.86)(396.1897, 1849.55)(359.20544, 12668.158)(360.20898, 3100.6025) 4 360.2153 360.2153@1.1681659 - 140.0475@1.2368597 1.2368597 (279.08902, 1073.0468)(139.03981, 3855.56)(140.03859, 911.85333) 5 140.0475 140.0475@1.2368597 - 399.2982@1.239002 1.239002 (398.2901, 2412.155)(399.2925, 949.89) 2 399.2982 399.2982@1.239002 - 358.2711@1.2421016 1.2421016 (357.26404, 4246.7373)(358.26764, 1324.2721) 8 358.2711 358.2711@1.2421016 - 404.2553@1.2424546 1.2424546 (439.2237, 1480.0)(403.2485, 2376.65) 1 404.2553 404.2553@1.2424546 - 340.8613@1.2434541 1.2434541 (339.8541, 1178.65) 1 340.8613 340.8613@1.2434541 - 356.255@1.2344474 1.2344474 (747.477, 612.2)(355.24643, 2972.1953)(356.24954, 1039.3334)(337.2356, 1082.73) 9 356.255 356.255@1.2344474 - 128.1202@1.2473562 1.2473562 (127.11275, 1724.45) 2 128.1202 128.1202@1.2473562 - 288.1232@1.2444537 1.2444537 (287.1159, 2117.86)(288.1221, 629.01)(289.1134, 2250.82) 1 288.1232 288.1232@1.2444537 - 485.1887@1.2454532 1.2454532 (484.1814, 1560.2)(485.1702, 682.28) 1 485.1887 485.1887@1.2454532 - 4-hydroxy capric acid 1.2467096 4-hydroxy capric acid [ C10 H20 O3, mfg=67.69, db=67.70, overall=67.69, Lipid ID=LMFA01050031, METLIN ID=35412 ] (187.13347, 7607.1)(188.13708, 1169.8156)(189.1312, 744.22)(169.12325, 2201.826) 24 188.1406 4-hydroxy capric acid - LMFA01050031 422.1296@1.1499585 1.1499585 (421.12375, 2650.885)(422.1337, 1414.0767) 6 422.1296 422.1296@1.1499585 - 372.2489@1.1870905 1.1870905 (371.24133, 2029.0977)(372.2464, 907.96) 4 372.2489 372.2489@1.1870905 - 398.2289@1.2523482 1.2523482 (433.2014, 1104.09)(397.22086, 3271.468)(398.22354, 1039.25) 6 398.2289 398.2289@1.2523482 - 407.3147@1.2512426 1.2512426 (406.3083, 2813.2073)(407.31116, 1008.54004)(408.30676, 1267.0975) 11 407.3147 407.3147@1.2512426 - 394.1495@1.2534492 1.2534492 (393.1429, 1789.25)(394.1425, 899.71)(375.1314, 2788.2)(376.1385, 731.48)(377.1181, 1162.23) 1 394.1495 394.1495@1.2534492 - 404.1215@1.2534492 1.2534492 (403.1142, 1562.02)(404.1146, 806.95) 1 404.1215 404.1215@1.2534492 - 390.1445@1.2072757 1.2072757 (389.13693, 1479.09)(390.1417, 794.89)(391.1333, 1072.04)(371.1263, 1270.67) 3 390.1445 390.1445@1.2072757 - 180.0783@1.2362518 1.2362518 (179.07106, 3595.0586)(180.07149, 1090.025) 13 180.0783 180.0783@1.2362518 - 420.2708@1.2540346 1.2540346 (455.24066, 6694.638)(456.24457, 1837.108)(457.23895, 2835.066)(458.24228, 1112.73)(419.26352, 1281.2981)(420.2658, 1180.52) 5 420.2708 420.2708@1.2540346 - 342.1257@1.2521963 1.2521963 (341.11942, 2225.22)(342.1164, 1475.37) 3 342.1257 342.1257@1.2521963 - 365.0983@1.2564478 1.2564478 (364.091, 1197.79) 1 365.0983 365.0983@1.2564478 - 334.1348@1.2564478 1.2564478 (333.1275, 1938.61)(334.1205, 951.95)(335.1198, 1642.68) 1 334.1348 334.1348@1.2564478 - 421.2946@1.2592709 1.2592709 (420.28802, 2054.795)(421.2828, 1065.2) 2 421.2946 421.2946@1.2592709 - 126.1043@1.2511287 1.2511287 (125.09708, 2995.7983)(126.1001, 736.91) 13 126.1043 126.1043@1.2511287 - 328.1519@1.2581866 1.2581866 (327.14703, 1643.7649) 2 328.1519 328.1519@1.2581866 - 366.1087@1.2584468 1.2584468 (365.1014, 2213.49)(366.1024, 532.22)(367.1051, 905.36) 1 366.1087 366.1087@1.2584468 - 742.6331@1.2584468 1.2584468 (741.6258, 2163.0)(742.6323, 898.42) 1 742.6331 742.6331@1.2584468 - 420.1858@1.2584468 1.2584468 (419.1786, 2688.89) 1 420.1858 420.1858@1.2584468 - 455.1055@1.2596631 1.2596631 (490.07605, 1457.3)(454.0991, 1945.195)(455.1036, 882.67505)(456.09796, 1228.595) 2 455.1055 455.1055@1.2596631 - 772.6067@1.2594464 1.2594464 (771.5995, 2115.13)(772.6004, 1124.04)(773.611, 1649.94) 1 772.6067 772.6067@1.2594464 - 756.6137@1.2604458 1.2604458 (755.6064, 2404.15)(756.6087, 1159.37)(757.6167, 2125.19) 1 756.6137 756.6137@1.2604458 - 624.5065@1.2614453 1.2614453 (623.4992, 2142.04)(624.5013, 1007.77)(625.4999, 1802.47) 1 624.5065 624.5065@1.2614453 - 423.3108@1.2616853 1.2616853 (422.30307, 2744.0066)(423.3053, 1396.48)(424.3028, 2053.48)(404.2935, 2787.78) 3 423.3108 423.3108@1.2616853 - 610.4943@1.2634444 1.2634444 (645.4667, 2156.33)(609.4833, 1978.0) 1 610.4943 610.4943@1.2634444 - 614.4835@1.2644439 1.2644439 (613.4762, 1423.46)(614.4765, 795.62)(615.4781, 1343.76) 1 614.4835 614.4835@1.2644439 - 628.4989@1.2277501 1.2277501 (627.4952, 2430.9849)(628.4979, 1338.475)(629.4756, 2106.8)(630.4685, 683.13) 2 628.4989 628.4989@1.2277501 - 226.1203@1.2244726 1.2244726 (225.11298, 7665.35)(226.1159, 1604.15)(207.1025, 2681.7) 4 226.1203 226.1203@1.2244726 - 648.4836@1.2874327 1.2874327 (647.4763, 1896.75)(648.4788, 1048.84)(649.4737, 905.29) 1 648.4836 648.4836@1.2874327 - 301.0465@1.2983841 1.2983841 (300.0394, 6533.2827)(301.04144, 1017.43994)(302.03687, 756.305) 10 301.0465 301.0465@1.2983841 - 152.0475@1.241239 1.241239 (151.04016, 3962.27)(152.0397, 711.505) 2 152.0475 152.0475@1.241239 - 388.032@1.2766179 1.2766179 (387.0248, 4440.777) 3 388.032 388.032@1.2766179 - C39 H67 N15 1.3253323 [ C39 H67 N15, mfg=63.02, overall=63.02 ] (744.56213, 1509.1736)(745.5653, 909.32196) 17 745.5694 C39 H67 N15 - 398.2278@1.3243835 1.3243835 (433.202, 532.05)(397.22018, 2075.855)(398.2256, 799.84) 4 398.2278 398.2278@1.3243835 - 415.2177@1.3328524 1.3328524 (414.2112, 1633.3999)(415.2044, 791.17) 2 415.2177 415.2177@1.3328524 - 110.0731@1.341959 1.341959 (109.06582, 3159.5923) 10 110.0731 110.0731@1.341959 - 208.1098@1.3463299 1.3463299 (207.1027, 7108.4365)(208.10516, 1364.3138) 15 208.1098 208.1098@1.3463299 - 432.1999@1.3399521 1.3399521 (431.19437, 1846.4675)(432.20294, 810.77) 4 432.1999 432.1999@1.3399521 - 4-Octenedioic acid 1.3646888 4-Octenedioic acid [ C8 H12 O4, mfg=84.11, db=84.09, overall=84.10, HMP ID=HMDB00463, METLIN ID=5451 ] (171.06627, 12531.919)(172.07, 1504.862)(153.0553, 4633.82)(154.0592, 1231.64) 11 172.0735 4-Octenedioic acid HMDB00463 - 88.0524@1.365476 1.365476 (87.04516, 2483.902) 14 88.0524 88.0524@1.365476 - 528.2252@1.3775054 1.3775054 (527.2175, 4292.5)(528.21924, 1313.2087)(529.2181, 864.5325) 7 528.2252 528.2252@1.3775054 - 500.1936@1.3450139 1.3450139 (499.18643, 1946.9)(500.1841, 818.32495)(501.1735, 793.07) 4 500.1936 500.1936@1.3450139 - 224.0161@1.3773884 1.3773884 (483.0002, 1145.2)(447.0238, 717.13)(258.9865, 1513.57)(223.0086, 2706.49) 1 224.0161 224.0161@1.3773884 - 514.2089@1.3770218 1.3770218 (513.2019, 4853.323)(514.2046, 1514.268)(515.2063, 861.13) 6 514.2089 514.2089@1.3770218 - 362.8752@1.3770403 1.3770403 (361.86795, 2439.4001)(362.8751, 798.27)(363.8662, 2386.23) 3 362.8752 362.8752@1.3770403 - 542.2404@1.3784567 1.3784567 (541.2333, 3305.72)(542.23584, 1012.43494)(543.23285, 707.17334) 5 542.2404 542.2404@1.3784567 - 281.961@1.3783878 1.3783878 (280.9538, 1809.83) 1 281.961 281.961@1.3783878 - 159.0278@1.3803284 1.3803284 (158.02051, 8634.024)(159.02606, 830.76)(140.0104, 1122.5) 5 159.0278 159.0278@1.3803284 - 202.0337@1.379489 1.379489 (403.05957, 5829.348)(404.0615, 1118.462)(201.02664, 14059.067)(202.02956, 1492.2837)(203.0376, 868.42)(183.016, 1277.06) 9 202.0337 202.0337@1.379489 - 356.977@1.3810571 1.3810571 (355.96964, 3604.966)(356.97168, 1074.0176) 5 356.977 356.977@1.3810571 - 342.9614@1.3810419 1.3810419 (341.9543, 5476.61)(342.95627, 1645.0913)(343.95956, 956.68604) 12 342.9614 342.9614@1.3810419 - 426.0489@1.3790331 1.3790331 (425.04187, 6967.228)(426.04468, 1233.745) 4 426.0489 426.0489@1.3790331 - 283.9587@1.380387 1.380387 (282.9514, 1980.21) 1 283.9587 283.9587@1.380387 - 287.0119@1.380387 1.380387 (286.0047, 2323.43) 1 287.0119 287.0119@1.380387 - 383.0432@1.3843849 1.3843849 (382.036, 2326.6)(383.0361, 795.42) 1 383.0432 383.0432@1.3843849 - 610.246@1.3863839 1.3863839 (609.2387, 1274.16) 1 610.246 610.246@1.3863839 - 377.151@1.3916998 1.3916998 (376.14398, 3488.97)(377.14795, 1443.35) 2 377.151 377.151@1.3916998 - 144.1151@1.3692509 1.3692509 (143.10765, 1774.608)(125.0969, 3412.56) 5 144.1151 144.1151@1.3692509 - 235.9925@1.3971834 1.3971834 (234.98535, 4655.8555)(235.98846, 888.94)(236.9821, 727.31) 7 235.9925 235.9925@1.3971834 - 256.0334@1.4052637 1.4052637 (255.02625, 7678.052)(256.0299, 1190.2324) 5 256.0334 256.0334@1.4052637 - 370.2351@1.4085011 1.4085011 (369.22806, 3699.8774)(370.23117, 1493.3134)(351.2208, 905.69) 4 370.2351 370.2351@1.4085011 - 363.2436@1.4076587 1.4076587 (362.23682, 2211.0312)(363.2373, 982.77) 9 363.2436 363.2436@1.4076587 - 118.0629@1.4272358 1.4272358 (271.0922, 722.04)(117.05556, 3783.8198)(99.0448, 1025.28) 5 118.0629 118.0629@1.4272358 - 128.0836@1.4076976 1.4076976 (255.1599, 3639.8052)(256.1622, 1060.27)(127.0763, 3447.2598) 3 128.0836 128.0836@1.4076976 - 146.0578@1.4230692 1.4230692 (145.05048, 6839.665)(146.05385, 744.565)(127.0398, 1447.51) 8 146.0578 146.0578@1.4230692 - 356.0597@1.4243652 1.4243652 (355.0525, 1345.82) 1 356.0597 356.0597@1.4243652 - 190.1203@1.4338344 1.4338344 (189.11334, 3487.3738) 6 190.1203 190.1203@1.4338344 - 557.8542@1.442115 1.442115 (556.8472, 1723.9742) 7 557.8542 557.8542@1.442115 - 200.0184@1.4400079 1.4400079 (199.01115, 4469.2227) 4 200.0184 200.0184@1.4400079 - 525.7473@1.4533725 1.4533725 (524.7401, 4598.7334)(525.7432, 870.6563)(526.7386, 4871.0103)(527.74066, 498.2225)(528.73694, 1512.22) 20 525.7473 525.7473@1.4533725 - 506.8191@1.4560969 1.4560969 (505.81174, 8356.386)(506.81622, 1117.3279)(507.8099, 9132.57)(508.81308, 874.97626)(509.80795, 3243.0276) 14 506.8191 506.8191@1.4560969 - 344.2195@1.479967 1.479967 (343.21243, 4684.16)(344.21548, 1329.1034) 3 344.2195 344.2195@1.479967 - 510.8156@1.45901 1.45901 (509.808, 2999.3118) 6 510.8156 510.8156@1.45901 - 187.1212@1.4753401 1.4753401 (186.1139, 1473.42) 1 187.1212 187.1212@1.4753401 - 203.9723@1.4953303 1.4953303 (202.965, 2864.48)(203.9653, 952.78) 1 203.9723 203.9723@1.4953303 - 314.2454@1.5099462 1.5099462 (313.2382, 2613.377)(314.2418, 888.6725) 10 314.2454 314.2454@1.5099462 - 370.2356@1.5144274 1.5144274 (369.22812, 4987.574)(370.23138, 1319.5701) 5 370.2356 370.2356@1.5144274 - 304.9217@1.509038 1.509038 (303.9141, 2696.2334) 3 304.9217 304.9217@1.509038 - 2-(7''-Methylthio)heptylmalic acid 1.5166653 C17230 2-(7''-Methylthio)heptylmalic acid [ C12 H22 O5 S, mfg=55.26, db=55.29, overall=55.28, CAS ID=, KEGG ID=C17230, METLIN ID=64508 ] (313.09085, 2005.475)(277.11148, 4510.2437)(278.1147, 966.9279)(279.1199, 1114.46) 24 278.1188 2-(7''-Methylthio)heptylmalic acid - 412.2445@1.5303131 1.5303131 (411.2372, 1235.98) 1 412.2445 412.2445@1.5303131 - 334.1183@1.5381278 1.5381278 (333.11108, 2784.554)(334.11484, 833.58246)(335.1094, 1244.025) 8 334.1183 334.1183@1.5381278 - 244.1305@1.5442566 1.5442566 (243.12338, 6505.087)(244.12746, 1277.3499)(225.11295, 1162.0625) 10 244.1305 244.1305@1.5442566 - 220.096@1.5483043 1.5483043 (219.0887, 1925.9) 1 220.096 220.096@1.5483043 - 193.0199@1.5582994 1.5582994 (192.0126, 3974.32) 1 193.0199 193.0199@1.5582994 - 264.0207@1.559416 1.559416 (263.0133, 3206.54) 2 264.0207 264.0207@1.559416 - 145.9993@1.5858582 1.5858582 (144.99211, 2078.6226) 8 145.9993 145.9993@1.5858582 - 302.1541@1.5728871 1.5728871 (301.14697, 3364.534)(302.14832, 837.82) 5 302.1541 302.1541@1.5728871 - 292.0444@1.5815032 1.5815032 (291.03726, 2166.155) 2 292.0444 292.0444@1.5815032 - 461.0652@1.6113917 1.6113917 (460.05792, 8376.8545)(461.05945, 1865.8234)(462.0651, 653.35) 7 461.0652 461.0652@1.6113917 - 282.1467@1.6012785 1.6012785 (281.1394, 2674.1) 1 282.1467 282.1467@1.6012785 - 386.2301@1.601468 1.601468 (385.2226, 3034.1099)(386.22607, 1125.6101) 2 386.2301 386.2301@1.601468 - 1015.5519@1.6094172 1.6094172 (1014.54333, 1832.2251)(1015.54675, 1009.045) 2 1015.5519 1015.5519@1.6094172 - 408.3232@1.6143848 1.6143848 (407.3159, 2935.32)(408.31955, 1120.0) 3 408.3232 408.3232@1.6143848 - 485.0852@1.6230353 1.6230353 (484.08035, 5502.1997)(485.08252, 1469.8834)(486.0791, 1114.19) 4 485.0852 485.0852@1.6230353 - 355.9691@1.6252779 1.6252779 (354.962, 10518.13)(355.9643, 2437.5818)(356.96463, 763.03) 5 355.9691 355.9691@1.6252779 - 127.0271@1.6261976 1.6261976 (126.01967, 6890.16)(127.02356, 882.35333) 4 127.0271 127.0271@1.6261976 - 99.0321@1.6290437 1.6290437 (98.0248, 10982.313)(99.02695, 1003.325) 3 99.0321 99.0321@1.6290437 - 510.9644@1.629265 1.629265 (509.9571, 1893.55) 1 510.9644 510.9644@1.629265 - 590.2018@1.6337136 1.6337136 (589.1945, 2256.8499)(590.20404, 979.5367) 3 590.2018 590.2018@1.6337136 - 712.0513@1.6302645 1.6302645 (711.0441, 1686.48) 1 712.0513 712.0513@1.6302645 - 812.0961@1.6320385 1.6320385 (811.0887, 5480.0664)(812.09155, 1805.4532) 3 812.0961 812.0961@1.6320385 - 213.0387@1.6286789 1.6286789 (212.03145, 9466.559)(213.03, 1373.0651) 5 213.0387 213.0387@1.6286789 - 256.0446@1.6239692 1.6239692 (511.08118, 1666.9332)(255.0374, 45179.15)(256.04004, 8195.769)(257.0421, 2796.9268) 22 256.0446 256.0446@1.6239692 - 350.9664@1.6308807 1.6308807 (349.9589, 7404.042)(350.96152, 1699.92)(351.96088, 878.44) 5 350.9664 350.9664@1.6308807 - 534.0699@1.6326815 1.6326815 (533.0627, 25993.97)(534.0658, 5645.536)(535.06744, 1941.5502) 5 534.0699 534.0699@1.6326815 - 618.2333@1.6302776 1.6302776 (617.2256, 1754.075)(618.228, 801.125) 2 618.2333 618.2333@1.6302776 - 196.0123@1.6300454 1.6300454 (195.00505, 2998.2334) 3 196.0123 196.0123@1.6300454 - 170.0327@1.6304226 1.6304226 (169.02545, 10712.433)(170.02913, 1191.5867)(171.0277, 836.27) 4 170.0327 170.0327@1.6304226 - 168.0173@1.6312771 1.6312771 (167.0102, 4168.9) 2 168.0173 168.0173@1.6312771 - 341.0216@1.6390337 1.6390337 (340.01425, 4766.473)(341.0178, 712.56) 3 341.0216 341.0216@1.6390337 - 582.2357@1.6317744 1.6317744 (581.22845, 1930.445)(582.23206, 776.44) 2 582.2357 582.2357@1.6317744 - 126.1044@1.6429353 1.6429353 (125.097115, 7693.3057)(126.10048, 1123.6599) 9 126.1044 126.1044@1.6429353 - 568.2199@1.6323715 1.6323715 (567.2124, 1425.2767)(568.2148, 678.25) 3 568.2199 568.2199@1.6323715 - 377.1503@1.6580709 1.6580709 (376.14313, 4762.54)(377.14642, 1387.7749)(378.1467, 1016.235) 9 377.1503 377.1503@1.6580709 - 231.9676@1.6768242 1.6768242 (230.96034, 3558.64) 6 231.9676 231.9676@1.6768242 - 188.105@1.6942995 1.6942995 (187.09766, 6252.255)(188.1015, 1158.71) 2 188.105 188.105@1.6942995 - 334.1015@1.7138216 1.7138216 (333.09433, 2795.1042)(334.09814, 907.75336) 7 334.1015 334.1015@1.7138216 - 183.0393@1.710226 1.710226 (182.032, 7745.26)(183.0334, 1222.22) 1 183.0393 183.0393@1.710226 - 325.9937@1.713324 1.713324 (324.9864, 2726.7258)(325.9912, 641.1) 10 325.9937 325.9937@1.713324 - 158.0578@1.7112256 1.7112256 (315.1102, 662.78)(157.0505, 6129.5) 1 158.0578 158.0578@1.7112256 - 201.0644@1.6992111 1.6992111 (200.05717, 2172.233) 10 201.0644 201.0644@1.6992111 - 409.1116@1.7138088 1.7138088 (408.1048, 2274.01)(409.10626, 796.245) 2 409.1116 409.1116@1.7138088 - 216.9767@1.7193546 1.7193546 (215.96947, 1525.1733) 3 216.9767 216.9767@1.7193546 - 142.0634@1.7156264 1.7156264 (283.1202, 1164.1)(141.05539, 2008.4781)(123.0469, 958.56) 6 142.0634 142.0634@1.7156264 - 402.108@1.7193617 1.7193617 (401.102, 1989.8976)(402.1049, 710.5467)(383.0898, 540.06) 8 402.108 402.108@1.7193617 - 174.1251@1.7182223 1.7182223 (173.1178, 1498.38) 1 174.1251 174.1251@1.7182223 - 363.1354@1.7166443 1.7166443 (362.12762, 3283.9949)(363.13196, 1070.9401) 4 363.1354 363.1354@1.7166443 - 287.2095@1.7192218 1.7192218 (286.2022, 2900.42) 1 287.2095 287.2095@1.7192218 - C5 H4 Cl2 N3 O 1.720524 [ C5 H4 Cl2 N3 O, mfg=47.59, overall=47.59 ] (190.96529, 2573.2395)(191.9666, 913.76)(172.95537, 954.77325) 22 191.9726 C5 H4 Cl2 N3 O - 270.1132@1.7232199 1.7232199 (269.103, 893.54)(251.0958, 4820.54)(252.0936, 1185.31) 1 270.1132 270.1132@1.7232199 - 224.1052@1.7232552 1.7232552 (223.09854, 2705.645) 2 224.1052 224.1052@1.7232552 - 450.3331@1.727063 1.727063 (449.3262, 1011.685) 2 450.3331 450.3331@1.727063 - 148.0738@1.767199 1.767199 (147.0666, 2500.93) 1 148.0738 148.0738@1.767199 - 207.0201@1.7901883 1.7901883 (206.0128, 2047.87)(207.0245, 791.28) 1 207.0201 207.0201@1.7901883 - 273.1935@1.7961855 1.7961855 (272.1862, 1313.01) 1 273.1935 273.1935@1.7961855 - 766.5599@1.8012089 1.8012089 (765.5526, 3509.9314)(766.5538, 1464.35)(767.5559, 599.1) 7 766.5599 766.5599@1.8012089 - 174.1253@1.8171756 1.8171756 (173.118, 1528.78) 1 174.1253 174.1253@1.8171756 - 763.5407@1.825524 1.825524 (762.53375, 5479.095)(763.5371, 2747.068)(764.54865, 5618.621)(765.5522, 2784.18)(766.5544, 1153.4567) 24 763.5407 763.5407@1.825524 - 546.9843@1.8789072 1.8789072 (545.9768, 1335.83) 3 546.9843 546.9843@1.8789072 - 312.9877@1.8824666 1.8824666 (311.98026, 1758.8173) 11 312.9877 312.9877@1.8824666 - 336.1786@1.8873756 1.8873756 (335.171, 1492.2775) 4 336.1786 336.1786@1.8873756 - C9 H19 N O S5 1.8852049 [ C9 H19 N O S5, mfg=87.91, overall=43.95 ] (315.9986, 5647.5566)(317.0017, 1067.672)(317.99524, 1595.35) 10 317.0062 C9 H19 N O S5 - 456.2026@1.8833832 1.8833832 (455.19562, 2046.5524)(456.19858, 741.10004)(457.2046, 747.24) 19 456.2026 456.2026@1.8833832 - C40 H75 N4 O S3 1.8886833 [ C40 H75 N4 O S3, mfg=83.93, overall=83.93 ] (722.5026, 3916.8154)(723.5059, 2057.0022)(724.5068, 1216.7068) 24 723.5095 C40 H75 N4 O S3 - C7 H8 N2 O2 S2 1.8855686 [ C7 H8 N2 O2 S2, mfg=47.59, overall=23.79 ] (214.99536, 3394.9487) 20 216.0026 C7 H8 N2 O2 S2 - 273.0675@1.9161307 1.9161307 (272.0602, 3179.54)(273.064, 1185.06) 1 273.0675 273.0675@1.9161307 - 266.101@1.9238575 1.9238575 (265.09326, 1895.6719) 5 266.101 266.101@1.9238575 - 84.057@1.9661083 1.9661083 (83.0498, 1480.16) 1 84.057 84.057@1.9661083 - 132.0787@1.9831009 1.9831009 (131.0715, 5396.43)(132.0751, 866.06) 1 132.0787 132.0787@1.9831009 - 244.1311@1.9885 1.9885 (243.12375, 3612.7422)(244.1262, 1349.54)(225.1131, 2351.3) 5 244.1311 244.1311@1.9885 - 334.1617@1.9965945 1.9965945 (369.1279, 878.95)(333.1553, 2782.3525)(334.1594, 968.62) 4 334.1617 334.1617@1.9965945 - 292.0973@2.0005763 2.0005763 (291.08926, 1574.1266) 3 292.0973 292.0973@2.0005763 - 342.0589@2.0020926 2.0020926 (341.0517, 1077.3) 1 342.0589 342.0589@2.0020926 - 289.0621@2.0080082 2.0080082 (288.05463, 4095.886)(289.0564, 1090.4133)(290.0523, 870.92) 5 289.0621 289.0621@2.0080082 - 365.9881@2.0159283 2.0159283 (364.98105, 1558.8) 2 365.9881 365.9881@2.0159283 - 251.9584@2.017026 2.017026 (250.9512, 4048.2856)(251.95232, 917.15497) 13 251.9584 251.9584@2.017026 - 418.1882@2.025847 2.025847 (417.1808, 1328.74) 2 418.1882 418.1882@2.025847 - 450.1933@2.017222 2.017222 (449.18582, 3247.226)(450.18903, 959.465) 13 450.1933 450.1933@2.017222 - 441.0953@2.0180857 2.0180857 (440.088, 2865.13)(441.094, 669.14) 1 441.0953 441.0953@2.0180857 - 206.0218@2.0148253 2.0148253 (205.0144, 15905.32)(206.01822, 1051.4401)(207.0203, 1055.32) 4 206.0218 206.0218@2.0148253 - 246.1462@2.0915937 2.0915937 (281.1208, 1022.62)(245.14034, 1377.362) 5 246.1462 246.1462@2.0915937 - 132.0784@2.0538528 2.0538528 (131.07114, 4995.6074)(132.07431, 1073.385) 4 132.0784 132.0784@2.0538528 - 206.0218@2.0721023 2.0721023 (205.01443, 20974.12)(206.0191, 1113.1616)(207.01772, 1049.21) 23 206.0218 206.0218@2.0721023 - 228.0495@2.1076815 2.1076815 (227.04213, 7888.436)(228.0417, 1354.03)(229.0417, 1797.71) 3 228.0495 228.0495@2.1076815 - 122.0033@2.1111002 2.1111002 (120.99596, 2577.1948) 2 122.0033 122.0033@2.1111002 - 230.0217@2.1182137 2.1182137 (229.01448, 2677.479) 10 230.0217 230.0217@2.1182137 - 420.2493@2.1149726 2.1149726 (419.2402, 2261.055) 2 420.2493 420.2493@2.1149726 - 289.0639@2.11447 2.11447 (288.05823, 4123.09) 2 289.0639 289.0639@2.11447 - 170.0928@2.117243 2.117243 (169.0868, 1383.6934)(151.0741, 1432.36) 3 170.0928 170.0928@2.117243 - 189.0308@2.1143947 2.1143947 (377.0564, 862.8)(188.02325, 3552.9417) 18 189.0308 189.0308@2.1143947 - 199.9619@2.113435 2.113435 (198.95465, 2594.2852)(199.9624, 1012.835)(200.95074, 2835.62) 2 199.9619 199.9619@2.113435 - 287.9763@2.1167586 2.1167586 (286.96884, 3481.935)(287.97192, 1057.4175)(288.977, 1489.56)(268.95798, 1307.8776) 8 287.9763 287.9763@2.1167586 - 252.1365@2.1198652 2.1198652 (251.12909, 2789.281)(252.13211, 927.69495) 11 252.1365 252.1365@2.1198652 - 317.1116@2.115045 2.115045 (316.1043, 2678.49) 1 317.1116 317.1116@2.115045 - 274.9835@2.1160448 2.1160448 (273.9762, 825.03) 1 274.9835 274.9835@2.1160448 - 315.989@2.117725 2.117725 (314.98206, 3368.864)(315.98224, 1124.6699)(296.9727, 809.5) 5 315.989 315.989@2.117725 - 288.1067@2.1164718 2.1164718 (287.0987, 2867.7092) 16 288.1067 288.1067@2.1164718 - 260.1054@2.115965 2.115965 (295.0725, 1324.015)(259.09744, 5066.8047) 8 260.1054 260.1054@2.115965 - 256.043@2.1170065 2.1170065 (255.0356, 3252.2864) 3 256.043 256.043@2.1170065 - 249.0876@2.1163876 2.1163876 (248.0791, 3047.9158)(249.0769, 6111.39)(250.0799, 1135.51)(230.06982, 26014.55) 14 249.0876 249.0876@2.1163876 - 271.9826@2.1173077 2.1173077 (270.9755, 3805.7585)(271.97754, 1035.652)(272.9747, 877.18)(252.9642, 649.89) 6 271.9826 271.9826@2.1173077 - 194.006@2.1197608 2.1197608 (228.9736, 582.99)(192.99854, 8910.335)(194.00201, 1122.2925)(194.9975, 1014.25)(174.9876, 1644.8501) 6 194.006 194.006@2.1197608 - 270.1456@2.1184576 2.1184576 (269.13483, 2591.918)(270.1376, 831.6257)(271.1347, 1567.1699)(251.1289, 5046.3)(252.133, 1065.37) 10 270.1456 270.1456@2.1184576 - 299.2482@2.118044 2.118044 (298.2409, 1901.59) 1 299.2482 299.2482@2.118044 - 318.1062@2.1189716 2.1189716 (317.0994, 3961.9849)(299.0938, 1489.39) 2 318.1062 318.1062@2.1189716 - 222.1617@2.1211913 2.1211913 (221.1546, 8492.552)(222.15808, 1526.6774) 16 222.1617 222.1617@2.1211913 - 115.0314@2.1203957 2.1203957 (114.0241, 14757.175) 3 115.0314 115.0314@2.1203957 - 314.2449@2.1195934 2.1195934 (313.23782, 1587.1333)(314.2421, 1007.59)(295.22733, 2053.3599)(296.2312, 758.47) 6 314.2449 314.2449@2.1195934 - 220.0921@2.1166272 2.1166272 (219.08525, 4478.928)(220.0964, 735.53)(221.0848, 732.88)(201.07346, 4309.855) 5 220.0921 220.0921@2.1166272 - 782.5546@2.1179614 2.1179614 (781.54736, 3764.655)(782.5499, 1401.395) 2 782.5546 782.5546@2.1179614 - docusate 2.1182919 C07874 docusate [ C20 H38 O7 S, mfg=63.45, db=63.16, overall=63.31, CAS ID=, KEGG ID=C07874, METLIN ID=4003 ] (457.206, 1429.05)(421.22623, 2334.47)(422.22983, 809.26166) 9 422.2343 docusate - 209.1083@2.1194744 2.1194744 (417.20987, 1927.895)(418.2125, 847.25)(208.10031, 828.88495) 4 209.1083 209.1083@2.1194744 - 147.0325@2.121176 2.121176 (146.02513, 2670.88)(147.03073, 894.79504) 9 147.0325 147.0325@2.121176 - 294.2177@2.1191993 2.1191993 (329.18634, 829.745)(293.2102, 9470.713)(294.21338, 2221.278) 10 294.2177 294.2177@2.1191993 - 426.2655@2.1200433 2.1200433 (425.2582, 1270.16)(426.2554, 571.16) 1 426.2655 426.2655@2.1200433 - 408.2014@2.1200433 2.1200433 (407.1941, 1346.1) 1 408.2014 408.2014@2.1200433 - 188.1043@2.1218724 2.1218724 (375.1966, 875.5)(187.09714, 4412.63)(188.10469, 843.90497) 10 188.1043 188.1043@2.1218724 - 292.0966@2.1222262 2.1222262 (291.0895, 6835.303)(292.08737, 1642.367)(293.08142, 961.99)(273.08246, 4176.5327) 15 292.0966 292.0966@2.1222262 - 300.266@2.119923 2.119923 (299.25867, 2130.9385)(300.2621, 562.81)(281.2482, 730.91) 6 300.266 300.266@2.119923 - 191.0585@2.1191075 2.1191075 (190.05116, 4668.276)(191.05301, 1257.38)(172.04, 830.58) 5 191.0585 191.0585@2.1191075 - 456.3257@2.1218677 2.1218677 (455.31885, 1805.6611)(456.32047, 1001.91)(457.31592, 1192.75) 8 456.3257 456.3257@2.1218677 - 414.2824@2.1220422 2.1220422 (413.2751, 1061.44) 1 414.2824 414.2824@2.1220422 - 779.5361@2.1292067 2.1292067 (778.529, 2443.3682)(779.5327, 1294.985)(780.543, 2482.905)(781.5449, 826.58) 6 779.5361 779.5361@2.1292067 - 188.1405@2.1230464 2.1230464 (187.1333, 1351.0901) 2 188.1405 188.1405@2.1230464 - 174.125@2.1252193 2.1252193 (173.1178, 1154.39) 2 174.125 174.125@2.1252193 - 365.1488@2.1290395 2.1290395 (364.1415, 1180.19) 1 365.1488 365.1488@2.1290395 - 154.0641@2.1300392 2.1300392 (307.1216, 5549.6)(308.1314, 847.24)(153.055, 1083.67)(135.0465, 962.7) 1 154.0641 154.0641@2.1300392 - 318.1488@2.1313453 2.1313453 (353.1184, 1418.03)(317.14166, 4085.71)(318.1331, 1061.6) 2 318.1488 318.1488@2.1313453 - 280.0957@2.1314359 2.1314359 (279.08792, 4283.17)(280.0925, 1135.27)(261.0786, 12118.0)(262.083, 1880.72) 7 280.0957 280.0957@2.1314359 - 216.0805@2.1703148 2.1703148 (215.07326, 7757.0767)(216.07727, 1297.88)(217.0624, 6114.87) 3 216.0805 216.0805@2.1703148 - 350.1011@2.1427488 2.1427488 (349.0934, 3298.439)(350.0974, 1289.085)(331.0814, 920.12) 8 350.1011 350.1011@2.1427488 - 289.1206@2.1392272 2.1392272 (288.11343, 12681.699) 6 289.1206 289.1206@2.1392272 - 452.1517@2.1468437 2.1468437 (451.14355, 2621.2234)(452.1461, 1148.36)(433.13376, 2156.0352)(434.1491, 650.58) 3 452.1517 452.1517@2.1468437 - 500.1913@2.1463516 2.1463516 (499.18417, 2284.3884)(500.18625, 788.7825) 11 500.1913 500.1913@2.1463516 - 328.1166@2.1410353 2.1410353 (327.109, 2365.5)(328.1217, 953.44) 2 328.1166 328.1166@2.1410353 - 333.1283@2.1531203 2.1531203 (332.12076, 3022.1702) 10 333.1283 333.1283@2.1531203 - 425.1568@2.149463 2.149463 (424.14987, 3257.7751) 4 425.1568 425.1568@2.149463 - 498.1926@2.1490314 2.1490314 (497.184, 985.45)(479.1751, 2244.4) 1 498.1926 498.1926@2.1490314 - 414.1003@2.1490314 2.1490314 (413.0931, 766.49) 1 414.1003 414.1003@2.1490314 - 195.0533@2.1526783 2.1526783 (194.046, 7076.654)(195.04817, 1405.07) 5 195.0533 195.0533@2.1526783 - 453.1882@2.1491876 2.1491876 (452.18152, 2017.7637) 11 453.1882 453.1882@2.1491876 - 200.1035@2.1537666 2.1537666 (235.0721, 740.76)(199.09488, 1849.8424) 4 200.1035 200.1035@2.1537666 - 242.1153@2.155322 2.155322 (277.0827, 5255.75)(278.0864, 965.3)(279.082, 1954.38)(241.10788, 4661.975)(242.10962, 1954.732)(243.10397, 4643.135)(223.0955, 920.11) 8 242.1153 242.1153@2.155322 - 297.0566@2.1562963 2.1562963 (296.0498, 2523.5962) 13 297.0566 297.0566@2.1562963 - 422.1407@2.1690235 2.1690235 (421.1335, 1236.53) 1 422.1407 422.1407@2.1690235 - 346.031@2.1694684 2.1694684 (345.0238, 4995.7646)(346.02515, 1362.4199)(347.02087, 2309.23) 2 346.031 346.031@2.1694684 - 196.8184@2.1766484 2.1766484 (195.81096, 13410.013)(196.81114, 855.8367)(197.8081, 12917.25) 3 196.8184 196.8184@2.1766484 - 125.9988@2.1917238 2.1917238 (286.9686, 1354.93)(124.9915, 52157.574)(125.9945, 1647.672)(126.98858, 2442.1008) 15 125.9988 125.9988@2.1917238 - 162.0699@2.145485 2.145485 (359.1116, 815.39)(197.0407, 725.48)(161.06311, 1206.39)(143.0521, 23917.22) 4 162.0699 162.0699@2.145485 - 206.0214@2.2214847 2.2214847 (205.01439, 11884.271)(206.01953, 774.3733)(207.0112, 811.955) 13 206.0214 206.0214@2.2214847 - 250.0296@2.217569 2.217569 (249.02242, 4182.42)(250.03116, 742.37) 6 250.0296 250.0296@2.217569 - 256.1219@2.2450578 2.2450578 (255.11452, 1810.4)(256.1177, 968.73) 3 256.1219 256.1219@2.2450578 - 376.0255@2.2579894 2.2579894 (375.0182, 867.28) 1 376.0255 376.0255@2.2579894 - 231.1473@2.2649868 2.2649868 (230.14, 1106.78) 1 231.1473 231.1473@2.2649868 - 448.3177@2.2649264 2.2649264 (447.31107, 2108.3025)(448.31445, 954.13336) 4 448.3177 448.3177@2.2649264 - 277.0283@2.2917182 2.2917182 (276.0207, 1236.38) 2 277.0283 277.0283@2.2917182 - 362.1316@2.2871382 2.2871382 (361.12466, 1200.9501) 3 362.1316 362.1316@2.2871382 - 269.0696@2.300621 2.300621 (268.0622, 1565.755) 2 269.0696 269.0696@2.300621 - 488.1388@2.291977 2.291977 (487.1315, 2916.29) 1 488.1388 488.1388@2.291977 - 360.178@2.2969754 2.2969754 (395.1479, 1193.06)(359.1706, 3345.71)(360.1728, 1098.9) 1 360.178 360.178@2.2969754 - 402.0241@2.3378456 2.3378456 (401.0165, 1659.6719) 5 402.0241 402.0241@2.3378456 - 239.1524@2.3686583 2.3686583 (238.14522, 2489.0867)(239.1494, 983.81) 3 239.1524 239.1524@2.3686583 - Capryloylglycine - 2.4119985 2.4119985 Capryloylglycine [ C10 H19 N O3, mfg=67.44, db=67.42, overall=67.43, CAS ID=14246-53-8, HMP ID=HMDB00832, METLIN ID=5795 ] 14246-53-8 (200.12941, 4754.573)(201.13095, 976.5713) 23 201.1366 Capryloylglycine - 2.4119985 HMDB00832 - 946.0201@2.445925 2.445925 (945.0128, 1260.2)(946.0047, 727.15) 1 946.0201 946.0201@2.445925 - 216.0803@2.512414 2.512414 (215.07326, 6490.4614)(216.0751, 1137.2875)(217.061, 1529.06) 11 216.0803 216.0803@2.512414 - 302.0592@2.4963522 2.4963522 (301.0517, 2184.295)(302.0508, 1067.24) 2 302.0592 302.0592@2.4963522 - 182.109@2.4929109 2.4929109 (181.1017, 1622.08) 1 182.109 182.109@2.4929109 - 201.1375@2.4929109 2.4929109 (200.1302, 1236.68) 1 201.1375 201.1375@2.4929109 - 242.1151@2.52249 2.52249 (241.10823, 5417.086)(242.1114, 1467.0779)(243.11218, 705.7967) 10 242.1151 242.1151@2.52249 - 388.0103@2.5578926 2.5578926 (387.003, 767.61) 1 388.0103 388.0103@2.5578926 - 946.0169@2.6022255 2.6022255 (945.0093, 886.605)(946.00665, 566.155) 2 946.0169 946.0169@2.6022255 - 296.0437@2.7318513 2.7318513 (295.0365, 907.11) 1 296.0437 296.0437@2.7318513 - 298.0549@2.7359118 2.7359118 (297.0478, 14861.607)(298.0514, 1995.5219) 5 298.0549 298.0549@2.7359118 - 417.157@2.7578464 2.7578464 (416.1498, 3271.01) 1 417.157 417.157@2.7578464 - 330.0374@2.7334497 2.7334497 (329.03036, 6099.537)(330.03363, 1438.1875)(331.02686, 1470.4) 11 330.0374 330.0374@2.7334497 - 220.0419@2.7602806 2.7602806 (219.03484, 4788.677)(220.03632, 840.06006) 6 220.0419 220.0419@2.7602806 - 779.5367@2.7143476 2.7143476 (778.5293, 2619.6538)(779.5322, 1440.294)(780.543, 2690.046)(781.54865, 1449.145)(782.5451, 784.69) 5 779.5367 779.5367@2.7143476 - 432.1997@2.7738435 2.7738435 (467.1682, 1267.71)(431.1926, 3354.38)(432.1968, 808.0) 1 432.1997 432.1997@2.7738435 - 199.1209@2.7956138 2.7956138 (198.11368, 2819.756)(199.1172, 731.18) 5 199.1209 199.1209@2.7956138 - 321.0919@2.762436 2.762436 (320.08264, 830.92004)(302.0744, 2421.14) 2 321.0919 321.0919@2.762436 - 520.1268@2.8138642 2.8138642 (519.1194, 1887.02) 2 520.1268 520.1268@2.8138642 - 680.2878@2.826547 2.826547 (679.28094, 2522.0613)(680.2847, 938.36) 8 680.2878 680.2878@2.826547 - 304.0773@2.7527719 2.7527719 (303.07043, 1646.676) 5 304.0773 304.0773@2.7527719 - 466.1305@2.828834 2.828834 (931.2546, 1105.23)(465.1232, 4142.9)(466.1263, 1100.22) 1 466.1305 466.1305@2.828834 - 614.1211@2.8318336 2.8318336 (613.1139, 2195.41)(614.1155, 1218.58) 1 614.1211 614.1211@2.8318336 - 482.0077@2.8425605 2.8425605 (481.00034, 1269.3666) 3 482.0077 482.0077@2.8425605 - 474.1033@2.8178277 2.8178277 (473.09628, 1633.056)(474.0994, 682.37) 5 474.1033 474.1033@2.8178277 - 744.2127@2.8255138 2.8255138 (743.2049, 3106.299)(744.2078, 1248.8416)(745.2097, 676.98) 11 744.2127 744.2127@2.8255138 - 735.2286@2.8437736 2.8437736 (734.221, 1647.245) 2 735.2286 735.2286@2.8437736 - 368.1129@2.8203027 2.8203027 (735.2178, 1750.2367)(736.22217, 1048.3566)(403.08212, 2441.83)(404.0843, 962.36)(405.0809, 990.43)(367.10562, 196958.62)(368.109, 27634.68)(369.11267, 7123.7744)(370.11755, 870.23444) 19 368.1129 368.1129@2.8203027 - 708.3187@2.8226306 2.8226306 (707.3119, 1584.6313)(708.31525, 980.68) 9 708.3187 708.3187@2.8226306 - 386.1253@2.8472695 2.8472695 (385.11752, 3571.075)(386.12244, 830.5633)(387.1213, 635.33) 4 386.1253 386.1253@2.8472695 - 266.1552@2.8927534 2.8927534 (265.1478, 7124.1997)(266.15088, 1292.0326) 4 266.1552 266.1552@2.8927534 - 288.1572@2.8857586 2.8857586 (287.14996, 3040.89)(288.15314, 1034.99) 5 288.1572 288.1572@2.8857586 - 186.0203@2.8949974 2.8949974 (185.0132, 1302.3534) 3 186.0203 186.0203@2.8949974 - 144.0422@2.8755958 2.8755958 (143.03493, 4519.977)(144.04036, 820.7233)(125.0246, 2010.7451) 6 144.0422 144.0422@2.8755958 - 114.032@2.8526797 2.8526797 (113.024536, 27346.357)(114.024956, 1851.2933)(115.0196, 2200.62)(95.01425, 3555.575) 8 114.032 114.032@2.8526797 - 197.1044@2.9158225 2.9158225 (196.0971, 765.26) 1 197.1044 197.1044@2.9158225 - 90.032@2.849762 2.849762 (215.0333, 331581.44)(216.0367, 23298.71)(217.0304, 82813.06)(179.05627, 31800.521)(180.05948, 2538.0576)(181.06117, 943.97754)(89.02467, 265490.84)(90.0279, 9616.939)(91.029, 1919.18) 4 90.032 90.032@2.849762 - 360.1272@2.9235616 2.9235616 (395.0959, 1020.22)(359.1205, 2896.9927)(360.1234, 1060.92) 4 360.1272 360.1272@2.9235616 - 223.0518@2.9268212 2.9268212 (222.0445, 2815.21) 1 223.0518 223.0518@2.9268212 - 483.0329@2.9278212 2.9278212 (482.0256, 1114.84) 1 483.0329 483.0329@2.9278212 - 367.1845@2.9330666 2.9330666 (366.17722, 4500.7534) 6 367.1845 367.1845@2.9330666 - 432.1994@2.9408197 2.9408197 (467.1673, 1161.79)(431.1923, 5399.28)(432.1961, 1354.75) 1 432.1994 432.1994@2.9408197 - 389.162@2.947493 2.947493 (388.155, 3346.1086)(389.15662, 1135.5834) 7 389.162 389.162@2.947493 - 486.0246@2.887903 2.887903 (485.01807, 2106.9478)(486.00876, 834.1501)(487.00235, 1492.8599) 9 486.0246 486.0246@2.887903 - 281.9896@2.9138799 2.9138799 (280.98254, 1227.875) 2 281.9896 281.9896@2.9138799 - 468.038@2.9081097 2.9081097 (467.03082, 1459.1825) 4 468.038 468.038@2.9081097 - 385.0858@2.9738166 2.9738166 (384.0786, 2453.79) 1 385.0858 385.0858@2.9738166 - 264.9579@2.9798162 2.9798162 (263.9507, 1251.46) 1 264.9579 264.9579@2.9798162 - 320.0142@2.9948153 2.9948153 (319.0069, 4236.41) 1 320.0142 320.0142@2.9948153 - C16 H30 N6 O2 S4 3.0124977 [ C16 H30 N6 O2 S4, mfg=85.44, overall=85.44 ] (465.12314, 4353.426)(466.12668, 991.68787)(467.1279, 845.91) 17 466.1304 C16 H30 N6 O2 S4 - 668.1774@3.0038147 3.0038147 (667.1701, 1107.2) 1 668.1774 668.1774@3.0038147 - 501.1552@3.0002449 3.0002449 (500.14752, 1569.925) 2 501.1552 501.1552@3.0002449 - 365.1017@3.054634 3.054634 (364.09317, 2060.74) 4 365.1017 365.1017@3.054634 - 410.1338@3.0579624 3.0579624 (409.12732, 1562.125) 2 410.1338 410.1338@3.0579624 - 199.1207@3.0613866 3.0613866 (198.11356, 2893.7075) 4 199.1207 199.1207@3.0613866 - Xanthosine 3.071348 C01762 Xanthosine [ C10 H12 N4 O6, mfg=79.64, db=79.64, overall=79.64, CAS ID=146-80-5, KEGG ID=C01762, HMP ID=HMDB00299, METLIN ID=3408 ] 146-80-5 (567.1357, 941.61)(283.06818, 8273.925)(284.06955, 1554.6125)(285.072, 834.28) 29 284.0754 Xanthosine HMDB00299 - 372.0543@3.0872319 3.0872319 (371.0471, 1248.2601) 3 372.0543 372.0543@3.0872319 - 358.1124@3.0918388 3.0918388 (357.10516, 4152.38)(358.10962, 1089.9) 4 358.1124 358.1124@3.0918388 - 616.1015@3.0935864 3.0935864 (615.09393, 5005.3135)(616.0968, 1414.7266)(617.09235, 2105.3823)(618.09393, 473.31628) 16 616.1015 616.1015@3.0935864 - 544.1468@3.0907986 3.0907986 (543.13983, 6614.489)(544.14526, 1935.2852)(545.15314, 1604.476)(546.1564, 189.44) 12 544.1468 544.1468@3.0907986 - 631.0832@3.0898967 3.0898967 (630.07605, 1690.918)(631.07794, 933.29395) 5 631.0832 631.0832@3.0898967 - 230.0608@3.1369596 3.1369596 (229.05304, 1436.48) 2 230.0608 230.0608@3.1369596 - 580.2556@3.0943813 3.0943813 (579.24866, 2581.8025)(580.2516, 1102.36) 8 580.2556 580.2556@3.0943813 - 608.2868@3.0943358 3.0943358 (607.27985, 1802.7085)(608.2834, 890.19336) 6 608.2868 608.2868@3.0943358 - 359.1208@3.142149 3.142149 (358.1137, 56173.426)(359.11627, 9464.9375)(360.12003, 2222.3435) 4 359.1208 359.1208@3.142149 - 157.074@3.148468 3.148468 (156.06653, 3327.4448)(157.0693, 1027.1) 4 157.074 157.074@3.148468 - Hippuric acid 3.1511285 C01586 Hippuric acid [ C9 H9 N O3, mfg=96.70, db=96.70, overall=96.70, CAS ID=495-69-2, KEGG ID=C01586, HMP ID=HMDB00714, METLIN ID=1301 ] 495-69-2 (357.1084, 97061.55)(214.02795, 1163.95)(178.05096, 662940.0)(179.05492, 82021.875)(180.05757, 16678.584)(181.05907, 2838.42)(182.059, 240.83) 16 179.0584 Hippuric acid HMDB00714 - 135.0687@3.14966 3.14966 (269.13126, 1467.8434)(134.06111, 127858.4)(135.06422, 12900.776)(136.06752, 1638.2832) 7 135.0687 135.0687@3.14966 - 185.1054@3.1848114 3.1848114 (184.0981, 2961.44) 1 185.1054 185.1054@3.1848114 - 75.032@3.2158127 3.2158127 (74.0247, 6982.06) 1 75.032 75.032@3.2158127 - 353.1682@3.2064838 3.2064838 (352.16046, 3168.195)(353.1657, 1019.15) 2 353.1682 353.1682@3.2064838 - 129.1152@3.2161636 3.2161636 (128.108, 3970.1147) 2 129.1152 129.1152@3.2161636 - 273.03@3.2231603 3.2231603 (272.02313, 2350.24)(273.0237, 575.11) 2 273.03 273.03@3.2231603 - 207.0896@3.224459 3.224459 (206.0822, 7835.1304)(207.0873, 1349.2) 3 207.0896 207.0896@3.224459 - 231.0637@3.2233393 3.2233393 (230.05595, 3532.225)(231.0539, 1083.95) 2 231.0637 231.0637@3.2233393 - 285.1189@3.219664 3.219664 (284.1115, 2864.3052) 2 285.1189 285.1189@3.219664 - 5-Methoxyindoleacetate 3.2937427 C05660 5-Methoxyindoleacetate [ C11 H11 N O3, mfg=83.22, db=83.20, overall=83.21, CAS ID=3471-31-6, KEGG ID=C05660, HMP ID=HMDB04096, METLIN ID=7016 ] 3471-31-6 (204.06668, 16468.723)(205.06937, 2635.355) 10 205.0739 5-Methoxyindoleacetate HMDB04096 - 171.0893@3.316821 3.316821 (170.082, 10050.13)(171.0858, 1193.02) 1 171.0893 171.0893@3.316821 - 373.1374@3.3119311 3.3119311 (372.12976, 2025.645)(373.1326, 783.57) 2 373.1374 373.1374@3.3119311 - 305.0885@3.324822 3.324822 (304.0812, 3381.03)(305.0848, 809.71) 1 305.0885 305.0885@3.324822 - 75.0321@3.3363347 3.3363347 (74.024704, 5045.0596)(75.0277, 596.56) 5 75.0321 75.0321@3.3363347 - 292.9991@3.325822 3.325822 (291.9918, 2824.61) 1 292.9991 292.9991@3.325822 - 251.0325@3.3279126 3.3279126 (250.0252, 3137.423)(251.0289, 781.59)(252.0228, 1588.65) 3 251.0325 251.0325@3.3279126 - 215.1157@3.3308227 3.3308227 (214.1084, 6111.65) 1 215.1157 215.1157@3.3308227 - 286.0529@3.3637981 3.3637981 (285.04572, 2030.1819)(286.0469, 905.62) 10 286.0529 286.0529@3.3637981 - 272.1108@3.3623796 3.3623796 (271.10315, 1846.636) 5 272.1108 272.1108@3.3623796 - 203.1157@3.3723273 3.3723273 (202.10855, 4133.5576)(203.1116, 877.15) 4 203.1157 203.1157@3.3723273 - 353.9589@3.4806647 3.4806647 (352.95078, 1652.15)(353.9536, 542.94) 5 353.9589 353.9589@3.4806647 - 284.9942@3.4798484 3.4798484 (283.9869, 3197.48) 1 284.9942 284.9942@3.4798484 - 368.0321@3.485543 3.485543 (367.0248, 1775.36) 3 368.0321 368.0321@3.485543 - 236.9836@3.4928513 3.4928513 (235.9764, 2180.83) 1 236.9836 236.9836@3.4928513 - 380.0319@3.4971654 3.4971654 (379.025, 1902.3633) 3 380.0319 380.0319@3.4971654 - 419.1721@3.495852 3.495852 (418.1648, 1575.37) 1 419.1721 419.1721@3.495852 - 231.9787@3.5733187 3.5733187 (230.97144, 2675.2068) 3 231.9787 231.9787@3.5733187 - 348.2139@3.5688708 3.5688708 (347.2066, 1665.28) 1 348.2139 348.2139@3.5688708 - 294.8915@3.5792377 3.5792377 (293.8842, 1525.2767) 3 294.8915 294.8915@3.5792377 - 222.9441@3.686729 3.686729 (221.9368, 1241.545) 2 222.9441 222.9441@3.686729 - 420.2636@3.7689793 3.7689793 (419.25626, 2698.1655)(420.2594, 849.545) 15 420.2636 420.2636@3.7689793 - 418.2477@3.7765567 3.7765567 (417.24048, 2030.9316) 6 418.2477 418.2477@3.7765567 - 248.0702@3.7939537 3.7939537 (247.0629, 4347.88) 1 248.0702 248.0702@3.7939537 - 320.0551@3.8044095 3.8044095 (319.04785, 1941.1321) 5 320.0551 320.0551@3.8044095 - 189.1004@3.8488266 3.8488266 (188.09348, 3020.398) 5 189.1004 189.1004@3.8488266 - 641.6312@3.8539822 3.8539822 (640.624, 3932.53)(641.6286, 1753.07) 1 641.6312 641.6312@3.8539822 - 221.069@3.8911176 3.8911176 (220.06175, 1728.63) 2 221.069 221.069@3.8911176 - 187.0836@3.9660435 3.9660435 (186.0763, 5312.9) 1 187.0836 187.0836@3.9660435 - 341.9324@4.039676 4.039676 (340.92578, 1363.9633) 3 341.9324 341.9324@4.039676 - 335.0474@4.049754 4.049754 (334.03967, 3054.3484)(335.0419, 602.405)(336.0335, 686.24) 6 335.0474 335.0474@4.049754 - 387.8689@4.0446024 4.0446024 (386.86133, 1885.5525) 4 387.8689 387.8689@4.0446024 - 93.9912@4.045793 4.045793 (92.98383, 2323.3801) 3 93.9912 93.9912@4.045793 - 468.0483@4.0468335 4.0468335 (467.04114, 3084.0676)(468.04376, 829.89)(469.04047, 970.81) 9 468.0483 468.0483@4.0468335 - 291.0218@4.046574 4.046574 (290.0141, 2183.35) 10 291.0218 291.0218@4.046574 - 280.9921@4.043616 4.043616 (279.98495, 3304.396)(280.9904, 921.4549)(281.98187, 2318.838) 19 280.9921 280.9921@4.043616 - 377.9772@4.049054 4.049054 (376.96973, 2408.5198)(377.97144, 938.92334) 7 377.9772 377.9772@4.049054 - 308.0113@4.0431314 4.0431314 (307.00375, 2982.3623)(308.0068, 677.515)(309.0015, 702.3) 17 308.0113 308.0113@4.0431314 - C17 H4 N2 O4 S2 4.044622 [ C17 H4 N2 O4 S2, mfg=75.35, overall=37.68 ] (362.9541, 4470.065)(363.95566, 1297.3522)(364.95468, 1104.2506) 28 363.9613 C17 H4 N2 O4 S2 - 322.9588@4.046697 4.046697 (321.95163, 3032.0718)(322.95297, 1001.138)(323.949, 841.12744) 16 322.9588 322.9588@4.046697 - 213.0613@4.0781155 4.0781155 (212.054, 2008.59) 1 213.0613 213.0613@4.0781155 - 456.103@4.165179 4.165179 (491.0725, 1075.56)(455.0957, 2220.99)(456.1016, 808.85) 1 456.103 456.103@4.165179 - 434.1206@4.3012924 4.3012924 (433.1133, 2005.84) 1 434.1206 434.1206@4.3012924 - 217.1316@4.5845857 4.5845857 (216.1243, 7342.5)(217.1269, 837.94) 1 217.1316 217.1316@4.5845857 - 633.766@4.621162 4.621162 (632.7589, 3642.2793)(633.76447, 928.12006)(634.75836, 1723.63)(635.7582, 392.74) 12 633.766 633.766@4.621162 - 635.874@4.6006045 4.6006045 (634.8667, 1173.0) 1 635.874 635.874@4.6006045 - 546.7764@4.607641 4.607641 (545.7693, 1542.3367) 9 546.7764 546.7764@4.607641 - 635.7637@4.601906 4.601906 (634.7585, 1505.0228) 7 635.7637 635.7637@4.601906 - 125.0934@4.6066117 4.6066117 (124.0861, 2446.92) 1 125.0934 125.0934@4.6066117 - 185.1052@4.6070447 4.6070447 (184.0979, 3666.7715)(185.10089, 877.7975) 14 185.1052 185.1052@4.6070447 - 640.9084@4.6196275 4.6196275 (639.9011, 1612.13) 1 640.9084 640.9084@4.6196275 - 884.5406@4.6250505 4.6250505 (883.5328, 3605.51)(884.53613, 2011.9658) 12 884.5406 884.5406@4.6250505 - 981.5246@4.6311264 4.6311264 (980.51624, 1410.5076)(981.5137, 724.0425)(982.5138, 887.4724) 4 981.5246 981.5246@4.6311264 - 554.8239@4.6392546 4.6392546 (553.8167, 2891.4265) 9 554.8239 554.8239@4.6392546 - 535.7311@4.6379166 4.6379166 (534.7236, 2017.1301) 5 535.7311 535.7311@4.6379166 - 497.7749@4.637555 4.637555 (994.53687, 902.27496)(496.76797, 2998.8481) 10 497.7749 497.7749@4.637555 - 53.0745@4.64019 4.64019 (52.067486, 1892.41) 6 53.0745 53.0745@4.64019 - 531.8031@4.6383724 4.6383724 (530.7953, 2618.256)(531.79736, 939.29004)(532.79144, 1383.93) 11 531.8031 531.8031@4.6383724 - 257.9564@4.6392245 4.6392245 (256.94943, 1598.75) 3 257.9564 257.9564@4.6392245 - 979.5246@4.6351695 4.6351695 (978.5179, 1616.2233)(979.5172, 648.995)(980.5155, 1160.1799) 3 979.5246 979.5246@4.6351695 - 546.8157@4.6358967 4.6358967 (545.80743, 2291.9067)(546.8125, 792.995) 3 546.8157 546.8157@4.6358967 - 1368.3376@4.638481 4.638481 (1367.3307, 2653.25)(1368.3336, 2139.84)(1369.331, 1739.38)(1370.3315, 784.69) 2 1368.3376 1368.3376@4.638481 - 615.8244@4.6376495 4.6376495 (614.8172, 1609.89)(615.8347, 680.25)(616.8168, 1079.39) 1 615.8244 615.8244@4.6376495 - 957.558@4.638651 4.638651 (956.5507, 1165.69) 1 957.558 957.558@4.638651 - 1005.5738@4.648249 4.648249 (1004.56714, 2271.54)(1005.56934, 793.765)(1006.5647, 3100.685)(1007.5673, 681.42)(1008.5632, 2431.88)(1009.5672, 381.36) 13 1005.5738 1005.5738@4.648249 - 657.7656@4.646661 4.646661 (656.7583, 1159.7) 1 657.7656 657.7656@4.646661 - 999.5411@4.648366 4.648366 (998.53436, 1150.7867) 3 999.5411 999.5411@4.648366 - 189.043@4.667605 4.667605 (188.0358, 4269.3926)(189.0389, 1012.81) 4 189.043 189.043@4.667605 - 659.7645@4.63245 4.63245 (658.7575, 1130.38) 3 659.7645 659.7645@4.63245 - 711.7415@4.6798043 4.6798043 (710.7358, 1204.1366) 6 711.7415 711.7415@4.6798043 - 593.779@4.652767 4.652767 (592.7714, 3315.8147)(593.7793, 799.885)(594.77094, 3032.867)(595.7679, 0.0)(596.7751, 2657.73) 12 593.779 593.779@4.652767 - 515.7614@4.684465 4.684465 (514.75397, 3111.845) 4 515.7614 515.7614@4.684465 - 546.7761@4.6861596 4.6861596 (545.7699, 1776.9086) 7 546.7761 546.7761@4.6861596 - 204.0898@4.791268 4.791268 (203.08246, 3730.48) 2 204.0898 204.0898@4.791268 - 447.8805@4.88485 4.88485 (446.87296, 1722.5018) 6 447.8805 447.8805@4.88485 - C14 H19 Cl N S 4.98589 [ C14 H19 Cl N S, mfg=67.98, overall=33.99 ] (267.0835, 2365.7522)(268.0859, 553.82)(269.0889, 638.62) 10 268.0906 C14 H19 Cl N S - 171.0897@5.050391 5.050391 (170.08234, 2590.786)(171.0855, 1096.68) 5 171.0897 171.0897@5.050391 - 754.3894@5.3727636 5.3727636 (753.38214, 2504.6343)(754.3861, 1312.8) 7 754.3894 754.3894@5.3727636 - 698.3636@5.375381 5.375381 (697.35614, 3460.9524)(698.35986, 1401.1462)(699.3607, 846.28) 16 698.3636 698.3636@5.375381 - 929.5586@5.417819 5.417819 (928.55176, 2234.002)(929.5549, 1199.99)(930.5663, 3341.14) 11 929.5586 929.5586@5.417819 - 997.5449@5.419801 5.419801 (996.5384, 1361.0634)(997.54236, 912.55)(978.5198, 798.78) 6 997.5449 997.5449@5.419801 - 895.5735@5.4235272 5.4235272 (894.56714, 4960.323)(895.57025, 2544.4177)(896.5724, 1027.19) 9 895.5735 895.5735@5.4235272 - 893.5603@5.428522 5.428522 (892.5481, 2551.471)(893.554, 1383.2859)(894.5653, 5995.24)(895.5674, 3045.95) 11 893.5603 893.5603@5.428522 - 420.2353@5.430683 5.430683 (419.2284, 2265.925)(420.2304, 715.48) 4 420.2353 420.2353@5.430683 - 1067.549@5.440806 5.440806 (1066.5404, 1517.4867)(1067.5443, 918.39325) 6 1067.549 1067.549@5.440806 - 860.5596@5.419828 5.419828 (859.5521, 1913.745) 2 860.5596 860.5596@5.419828 - 901.5598@5.4574776 5.4574776 (900.5508, 1544.105)(901.5558, 643.97)(882.5388, 1158.43)(883.5404, 576.0) 2 901.5598 901.5598@5.4574776 - 917.5592@5.4510355 5.4510355 (916.5519, 1008.19)(917.5511, 785.35) 1 917.5592 917.5592@5.4510355 - 1107.504@5.4570384 5.4570384 (1106.497, 1572.71)(1107.4999, 982.4633) 3 1107.504 1107.504@5.4570384 - 1039.5187@5.45528 5.45528 (1038.5111, 2277.2888)(1039.5145, 1286.4843)(1040.5198, 773.9171) 15 1039.5187 1039.5187@5.45528 - 929.5595@5.4880257 5.4880257 (928.55035, 2286.0066)(929.554, 1214.3534)(910.5462, 831.67) 3 929.5595 929.5595@5.4880257 - 861.5712@5.4439745 5.4439745 (860.56415, 11716.644)(861.5678, 6047.231)(862.58203, 8157.56)(863.5877, 1208.36)(864.5764, 0.0)(842.5531, 3173.83)(843.556, 1686.42) 19 861.5712 861.5712@5.4439745 - 773.5197@5.4979253 5.4979253 (772.51276, 2409.54)(773.51666, 1173.185)(774.5281, 2480.54) 2 773.5197 773.5197@5.4979253 - 901.5304@5.498518 5.498518 (900.52673, 3384.3157)(901.5294, 1753.9219) 5 901.5304 901.5304@5.498518 - 1037.503@5.5019345 5.5019345 (1036.4954, 1462.4199)(1037.4984, 968.375) 2 1037.503 1037.503@5.5019345 - 969.5144@5.5039186 5.5039186 (968.5089, 2243.348)(969.5115, 1306.9625) 5 969.5144 969.5144@5.5039186 - 953.523@5.5218735 5.5218735 (952.5171, 1371.0767)(953.51904, 842.9766)(954.5214, 1299.0901)(955.5243, 289.95) 3 953.523 953.523@5.5218735 - 905.6063@5.470212 5.470212 (904.5935, 798.45496)(905.588, 585.7) 2 905.6063 905.6063@5.470212 - 320.1467@5.5176024 5.5176024 (319.13983, 3314.1064)(320.1433, 1028.3301) 9 320.1467 320.1467@5.5176024 - 913.5629@5.514737 5.514737 (912.55884, 1428.0901)(913.5608, 854.72)(914.5574, 889.985)(915.571, 499.48) 2 913.5629 913.5629@5.514737 - 885.5453@5.5255966 5.5255966 (884.5371, 1663.5137)(885.544, 1025.745)(886.53827, 1839.9674)(887.5401, 957.3117)(888.5343, 546.3) 8 885.5453 885.5453@5.5255966 - 888.5495@5.5114746 5.5114746 (887.54083, 1126.8567)(888.5311, 949.615) 3 888.5495 888.5495@5.5114746 - 955.5259@5.5345836 5.5345836 (954.5181, 1407.8501)(955.52203, 936.0257)(956.52924, 737.575) 12 955.5259 955.5259@5.5345836 - 829.5816@5.529987 5.529987 (828.5742, 39653.824)(829.57794, 19179.574)(830.5893, 10451.695) 21 829.5816 829.5816@5.529987 - 757.5248@5.5028954 5.5028954 (756.5175, 1435.0801)(757.5212, 736.6867)(758.5331, 894.18) 3 757.5248 757.5248@5.5028954 - 817.5467@5.5217404 5.5217404 (816.5396, 12469.2)(817.5423, 5897.1997)(818.5537, 14873.138)(819.55725, 7332.8877)(820.5626, 2464.945)(821.5647, 714.255)(798.5292, 1066.48) 8 817.5467 817.5467@5.5217404 - 848.5952@5.5371723 5.5371723 (847.58813, 2881.4048)(848.5884, 1247.6732) 4 848.5952 848.5952@5.5371723 - 467.1303@5.5686483 5.5686483 (466.12292, 5014.8457)(467.12738, 1125.1428)(468.12347, 1021.37) 9 467.1303 467.1303@5.5686483 - 647.0545@5.5772643 5.5772643 (646.047, 1627.0975) 4 647.0545 647.0545@5.5772643 - 200.9771@5.5913587 5.5913587 (199.9698, 4127.89) 1 200.9771 200.9771@5.5913587 - 952.5748@5.6156907 5.6156907 (951.5669, 1362.655)(952.56757, 779.985) 2 952.5748 952.5748@5.6156907 - 327.0344@5.6544194 5.6544194 (326.02728, 3064.6714)(327.0301, 1021.47) 8 327.0344 327.0344@5.6544194 - 263.0729@5.6560965 5.6560965 (262.0655, 2186.846)(263.0686, 711.44) 5 263.0729 263.0729@5.6560965 - 849.5386@5.678617 5.678617 (848.53125, 1510.06)(849.532, 952.38) 2 849.5386 849.5386@5.678617 - 806.5853@5.6795754 5.6795754 (805.578, 21035.61) 1 806.5853 806.5853@5.6795754 - 509.2743@5.71072 5.71072 (508.26752, 3096.1843)(509.27066, 1169.4017) 10 509.2743 509.2743@5.71072 - 821.5749@5.74374 5.74374 (820.5677, 1265.14)(821.5686, 678.88) 1 821.5749 821.5749@5.74374 - 835.5566@5.7408857 5.7408857 (834.54895, 2830.2698)(835.553, 1615.6699)(836.5548, 445.93) 4 835.5566 835.5566@5.7408857 - 875.5524@5.7992315 5.7992315 (874.55237, 1524.0249)(875.5457, 1412.89)(876.5584, 2499.28)(877.5621, 1281.92) 2 875.5524 875.5524@5.7992315 - 767.4576@5.8169103 5.8169103 (766.45026, 3843.45)(767.4527, 1841.9014)(768.45294, 1195.9562) 8 767.4576 767.4576@5.8169103 - 453.2854@5.8159323 5.8159323 (452.2781, 1523.83) 1 453.2854 453.2854@5.8159323 - 396.2147@5.832933 5.832933 (395.20694, 1440.6998) 3 396.2147 396.2147@5.832933 - 159.9466@5.838239 5.838239 (158.93927, 2764.5068) 18 159.9466 159.9466@5.838239 - 812.4629@5.8308573 5.8308573 (811.45483, 1362.6821)(812.4599, 940.12274) 10 812.4629 812.4629@5.8308573 - 751.4627@5.8271127 5.8271127 (786.4268, 551.35)(750.4538, 2271.685)(751.4568, 1143.2)(752.4575, 917.255) 4 751.4627 751.4627@5.8271127 - 898.5958@5.8281264 5.8281264 (897.5884, 6612.128)(898.5737, 4213.9824)(899.5715, 1945.2367) 5 898.5958 898.5958@5.8281264 - 789.5151@5.827751 5.827751 (788.50885, 1825.7185)(789.51196, 993.62994) 13 789.5151 789.5151@5.827751 - 1541.7253@5.836555 5.836555 (1540.7183, 2487.09)(1541.7194, 1004.64996) 6 1541.7253 1541.7253@5.836555 - 893.5591@5.838287 5.838287 (928.52203, 1242.3301)(929.5215, 692.13)(930.5324, 1203.06)(931.5342, 662.36)(892.5532, 2658.6667)(893.557, 1613.0875)(894.56866, 3581.7002)(895.57153, 1881.3667)(896.584, 9669.337) 6 893.5591 893.5591@5.838287 - 936.8493@5.850787 5.850787 (935.84125, 1485.4401) 4 936.8493 936.8493@5.850787 - 1099.8083@5.832674 5.832674 (1098.801, 3748.46)(1099.8033, 949.5816) 8 1099.8083 1099.8083@5.832674 - 901.5668@5.830641 5.830641 (900.5603, 9541.6)(901.5633, 4816.2217)(902.5701, 4073.6584)(903.5741, 2035.7461)(904.58276, 1317.375) 15 901.5668 901.5668@5.830641 - 1269.777@5.8394723 5.8394723 (1268.7688, 4489.816)(1269.7712, 1154.2783) 7 1269.777 1269.777@5.8394723 - 1167.7961@5.8441887 5.8441887 (1166.7887, 3239.354)(1167.7906, 966.974) 7 1167.7961 1167.7961@5.8441887 - 1276.7832@5.8539243 5.8539243 (1275.776, 1407.3501) 4 1276.7832 1276.7832@5.8539243 - 1315.0996@5.8446617 5.8446617 (1314.095, 1435.9861) 5 1315.0996 1315.0996@5.8446617 - 915.5445@5.8510284 5.8510284 (914.5372, 1368.71) 1 915.5445 915.5445@5.8510284 - 380.1866@5.8530335 5.8530335 (759.368, 1678.96)(379.1774, 1326.64) 1 380.1866 380.1866@5.8530335 - 833.5363@5.8487997 5.8487997 (832.52686, 1280.8)(833.5377, 797.54) 2 833.5363 833.5363@5.8487997 - 362.1713@5.8427086 5.8427086 (361.16364, 1355.46)(362.1691, 784.44) 2 362.1713 362.1713@5.8427086 - 879.5819@5.8555136 5.8555136 (878.57416, 6529.4277)(879.57776, 3429.7979)(880.58154, 2263.3242) 16 879.5819 879.5819@5.8555136 - DL-2-Aminoadipic acid 5.8714004 DL-2-Aminoadipic acid [ C6 H11 N O4, mfg=47.37, db=47.37, overall=47.37, CAS ID=542-32-5, Lipid ID=LMFA01170098, HMP ID=HMDB00510, METLIN ID=324 ] 542-32-5 (160.06174, 2901.545) 12 161.0691 DL-2-Aminoadipic acid HMDB00510 - LMFA01170098 787.6827@5.923828 5.923828 (786.67596, 1526.9409) 12 787.6827 787.6827@5.923828 - 714.3579@5.9842887 5.9842887 (713.3512, 2547.186)(714.35443, 1148.3734) 8 714.3579 714.3579@5.9842887 - PS(18:0/20:2(11Z,14Z)) 5.9332275 PS(18:0/20:2(11Z,14Z)) [ C44 H82 N O10 P, db=50.99, overall=50.99, Lipid ID=LMGP03010960, METLIN ID=78624 ] (850.54175, 2353.5928)(851.5452, 1382.312)(852.54913, 922.45715)(853.5424, 671.36) 11 851.55 PS(18:0/20:2(11Z,14Z)) - LMGP03010960 173.0686@5.992222 5.992222 (172.06158, 2124.3098)(173.0663, 980.72) 3 173.0686 173.0686@5.992222 - C39 H69 N3 O5 S2 6.0375767 [ C39 H69 N3 O5 S2, mfg=83.19, overall=83.19 ] (722.46014, 3018.0593)(723.4642, 1320.4666)(724.4662, 826.66) 9 723.4675 C39 H69 N3 O5 S2 - 869.5624@6.020568 6.020568 (868.55457, 2475.852)(869.5576, 1618.21)(870.5605, 896.54) 5 869.5624 869.5624@6.020568 - 220.0852@6.0782084 6.0782084 (219.0778, 2201.3667)(220.0807, 577.84) 3 220.0852 220.0852@6.0782084 - C12 H23 Cl2 N9 O3 S4 6.1093526 [ C12 H23 Cl2 N9 O3 S4, mfg=47.62, overall=47.62 ] (538.0111, 1421.0892) 13 539.0188 C12 H23 Cl2 N9 O3 S4 - 335.0559@6.109112 6.109112 (334.04764, 1257.4335) 3 335.0559 335.0559@6.109112 - 229.0926@6.107948 6.107948 (228.08533, 3400.8242) 10 229.0926 229.0926@6.107948 - 324.2259@6.1074157 6.1074157 (323.21893, 2533.9575)(324.22064, 868.475) 4 324.2259 324.2259@6.1074157 - 549.2681@6.10879 6.10879 (548.2608, 993.78) 1 549.2681 549.2681@6.10879 - 695.4365@6.1400547 6.1400547 (694.42896, 3945.6995)(695.4326, 1871.4077)(696.43604, 1137.6951) 12 695.4365 695.4365@6.1400547 - 475.0042@6.182291 6.182291 (473.99744, 1817.4962) 11 475.0042 475.0042@6.182291 - 403.0442@6.118868 6.118868 (402.0368, 1401.2488)(384.0283, 2836.92) 8 403.0442 403.0442@6.118868 - Oxolinic Acid - 6.190845 6.190845 C11342 Oxolinic Acid [ C13 H11 N O5, db=44.54, overall=44.54, CAS ID=14698-29-4, KEGG ID=C11342, METLIN ID=44143 ] 14698-29-4 (278.06522, 1350.4899)(260.05734, 4431.5737) 6 279.0748 Oxolinic Acid - 6.190845 - 228.9672@6.2193646 6.2193646 (227.96028, 1474.0619) 6 228.9672 228.9672@6.2193646 - 751.4623@6.247139 6.247139 (750.4554, 2795.1328)(751.4585, 1252.2399)(752.4617, 706.26) 7 751.4623 751.4623@6.247139 - 190.0745@6.245826 6.245826 (189.06688, 9485.428)(190.06909, 1865.0067) 4 190.0745 190.0745@6.245826 - 182.0356@6.2524405 6.2524405 (181.02866, 2563.7551) 2 182.0356 182.0356@6.2524405 - C38 H64 Cl N7 O3 S 6.2613 [ C38 H64 Cl N7 O3 S, mfg=62.72, overall=62.72 ] (732.44434, 1747.89)(733.4473, 902.84)(734.4263, 1089.5834) 8 733.451 C38 H64 Cl N7 O3 S - 681.4206@6.266042 6.266042 (680.4133, 3035.7551)(681.41656, 1423.0748)(682.4204, 838.06995) 6 681.4206 681.4206@6.266042 - 749.4461@6.27675 6.27675 (748.43805, 1898.4834)(749.4419, 971.135) 6 749.4461 749.4461@6.27675 - 691.409@6.2753363 6.2753363 (690.4018, 1801.94)(691.3999, 825.55) 1 691.409 691.409@6.2753363 - 147.0898@6.3207817 6.3207817 (146.08243, 2125.6155) 9 147.0898 147.0898@6.3207817 - 457.0158@6.3318267 6.3318267 (456.00806, 1468.3867) 3 457.0158 457.0158@6.3318267 - 525.0027@6.336627 6.336627 (523.9956, 1194.58) 2 525.0027 525.0027@6.336627 - 667.4122@6.349594 6.349594 (666.405, 1756.84)(667.4047, 759.08) 1 667.4122 667.4122@6.349594 - 879.5817@6.359844 6.359844 (878.5744, 2054.0835)(879.5781, 1263.4725) 6 879.5817 879.5817@6.359844 - 881.5976@6.363188 6.363188 (880.5903, 3403.0603)(881.594, 1495.5292)(882.5978, 1137.075) 12 881.5976 881.5976@6.363188 - 679.4397@6.3659296 6.3659296 (678.4304, 2168.526)(679.43384, 994.8333)(680.4156, 1004.8) 5 679.4397 679.4397@6.3659296 - 801.4007@6.374102 6.374102 (800.39355, 2396.7698)(801.3972, 1225.02) 3 801.4007 801.4007@6.374102 - 733.4136@6.3748727 6.3748727 (732.40533, 2985.8616)(733.4092, 1296.035)(734.4186, 1132.52) 6 733.4136 733.4136@6.3748727 - 691.4078@6.376746 6.376746 (690.3992, 2332.9612)(691.4018, 1141.0363) 9 691.4078 691.4078@6.376746 - C41 H71 O2 S4 6.4007244 [ C41 H71 O2 S4, mfg=76.38, overall=76.38 ] (722.42377, 3604.7102)(723.4275, 1615.6294)(724.4356, 1180.6967) 19 723.4312 C41 H71 O2 S4 - 239.0285@6.4002604 6.4002604 (238.02168, 3207.4417)(239.0244, 747.17)(240.0178, 729.36) 7 239.0285 239.0285@6.4002604 - 989.5413@6.415155 6.415155 (988.53436, 1850.2833)(989.53766, 1281.8501) 3 989.5413 989.5413@6.415155 - 793.5458@6.4098096 6.4098096 (792.5385, 1365.67)(793.5445, 826.93) 1 793.5458 793.5458@6.4098096 - 921.5545@6.4120293 6.4120293 (920.5489, 2861.4575)(921.55164, 1664.3201)(922.5481, 898.865) 4 921.5545 921.5545@6.4120293 - 709.4156@6.406596 6.406596 (708.4088, 2370.86)(709.412, 1305.25)(690.3986, 1900.95)(691.4011, 904.38) 8 709.4156 709.4156@6.406596 - 651.4027@6.4285626 6.4285626 (650.3993, 4766.547)(651.4025, 1727.2467) 3 651.4027 651.4027@6.4285626 - 725.4465@6.4376283 6.4376283 (724.43854, 2180.25)(725.4417, 1034.3966) 4 725.4465 725.4465@6.4376283 - 721.4152@6.424096 6.424096 (720.4081, 1688.6675)(721.4118, 683.62994) 4 721.4152 721.4152@6.424096 - 667.4051@6.442089 6.442089 (666.39777, 6392.684)(667.4013, 2344.9473)(668.40405, 1041.9701) 18 667.4051 667.4051@6.442089 - 651.3754@6.447081 6.447081 (650.36847, 3108.8828)(651.3726, 1423.987) 12 651.3754 651.3754@6.447081 - 665.3905@6.427721 6.427721 (664.3828, 2675.6902)(665.3904, 976.7266) 4 665.3905 665.3905@6.427721 - 881.5977@6.459382 6.459382 (880.59045, 2772.0964)(881.59375, 1875.488)(882.5956, 962.73) 8 881.5977 881.5977@6.459382 - 156.0895@6.475983 6.475983 (155.08255, 1768.35) 6 156.0895 156.0895@6.475983 - Dihydroclavaminic acid 6.4773746 C06659 Dihydroclavaminic acid [ C8 H12 N2 O4, mfg=69.82, db=69.80, overall=69.81, CAS ID=, KEGG ID=C06659, METLIN ID=64563 ] (199.07259, 4772.231)(200.0752, 916.5387) 23 200.0799 Dihydroclavaminic acid - 989.5409@6.4991403 6.4991403 (988.5336, 1691.29)(989.5374, 1027.79) 1 989.5409 989.5409@6.4991403 - 921.5557@6.49893 6.49893 (920.5483, 2053.8198)(921.55237, 1253.332)(922.54944, 732.095) 6 921.5557 921.5557@6.49893 - 707.3617@6.5088263 6.5088263 (706.35376, 1895.5249)(707.3573, 758.33) 4 707.3617 707.3617@6.5088263 - 579.3525@6.5187144 6.5187144 (578.3452, 1710.3826)(579.3494, 830.8) 4 579.3525 579.3525@6.5187144 - 761.3337@6.5709257 6.5709257 (760.3261, 1908.295)(761.3302, 842.26) 4 761.3337 761.3337@6.5709257 - 683.4359@6.569374 6.569374 (682.4287, 2421.5999)(683.4321, 1052.1901) 3 683.4359 683.4359@6.569374 - 693.3475@6.5698323 6.5698323 (692.3393, 2167.9456)(693.34247, 995.3257) 11 693.3475 693.3475@6.5698323 - 643.3691@6.5795 6.5795 (642.3612, 1940.8312)(643.3649, 847.3467)(624.3511, 13114.823)(625.3543, 4087.6768)(626.35565, 977.9567) 9 643.3691 643.3691@6.5795 - 597.3994@6.6895 6.6895 (596.39215, 6934.88)(597.39557, 2451.7903)(598.39856, 751.632) 19 597.3994 597.3994@6.6895 - 705.3823@6.6077085 6.6077085 (704.3748, 2485.015)(705.379, 1021.1221) 6 705.3823 705.3823@6.6077085 - 635.3787@6.6280093 6.6280093 (634.3712, 2734.99)(635.37415, 1117.3713) 8 635.3787 635.3787@6.6280093 - 697.4151@6.6529984 6.6529984 (696.407, 1350.31) 2 697.4151 697.4151@6.6529984 - 721.4519@6.663868 6.663868 (720.44434, 3060.475)(721.4476, 1419.2572)(722.44885, 784.25) 8 721.4519 721.4519@6.663868 - 677.3498@6.669767 6.669767 (676.3436, 2802.6562)(677.34625, 1217.0634) 8 677.3498 677.3498@6.669767 - 745.3376@6.66801 6.66801 (744.3305, 1668.6466)(745.3342, 784.1675) 6 745.3376 745.3376@6.66801 - 710.4098@6.7328224 6.7328224 (709.402, 1046.83) 5 710.4098 710.4098@6.7328224 - 623.4155@6.675833 6.675833 (622.4082, 1413.6) 1 623.4155 623.4155@6.675833 - 204.036@6.688815 6.688815 (203.0288, 7471.853)(204.03008, 913.2867) 23 204.036 204.036@6.688815 - 749.5747@6.6895905 6.6895905 (748.568, 1945.1259)(749.5715, 939.5633) 7 749.5747 749.5747@6.6895905 - 259.9862@6.7073383 6.7073383 (258.9791, 2970.0571)(259.9737, 1653.32) 15 259.9862 259.9862@6.7073383 - 665.3865@6.704033 6.704033 (664.3796, 1207.065)(665.3819, 585.17) 2 665.3865 665.3865@6.704033 - 537.3779@6.7072706 6.7072706 (536.37115, 1727.4647)(537.3744, 770.2001) 15 537.3779 537.3779@6.7072706 - 669.3846@6.7139406 6.7139406 (668.37744, 1672.0801)(669.38104, 892.83496) 4 669.3846 669.3846@6.7139406 - C31 H55 N6 O3 S2 6.737496 [ C31 H55 N6 O3 S2, mfg=86.09, overall=43.04 ] (622.37115, 4615.835)(623.3747, 1565.2186)(624.361, 730.0275) 15 623.3783 C31 H55 N6 O3 S2 - 207.0568@6.742386 6.742386 (206.04927, 4261.45)(207.0528, 813.75) 5 207.0568 207.0568@6.742386 - 1160.716@6.761805 6.761805 (1159.7094, 5401.306)(1160.7135, 3040.5095)(1161.7167, 1272.6571) 17 1160.716 1160.716@6.761805 - 621.3617@6.741085 6.741085 (620.3542, 2232.4426)(621.3581, 998.2767) 4 621.3617 621.3617@6.741085 - 1092.73@6.761606 6.761606 (1091.7229, 12951.591)(1092.7266, 7142.3296)(1093.7299, 2634.8027)(1094.7328, 617.74005) 15 1092.73 1092.73@6.761606 - 510.434@6.7611876 6.7611876 (509.4268, 971.38) 1 510.434 510.434@6.7611876 - 1062.6819@6.7563663 6.7563663 (1061.676, 1401.145)(1062.6814, 913.07996) 2 1062.6819 1062.6819@6.7563663 - 640.4041@6.7071357 6.7071357 (639.39716, 1315.7401)(640.3997, 611.94)(641.4133, 1149.93) 7 640.4041 640.4041@6.7071357 - 453.1762@6.7751718 6.7751718 (452.16852, 1775.1301)(453.1697, 761.56) 10 453.1762 453.1762@6.7751718 - 727.4266@6.775864 6.775864 (726.4182, 1264.8049) 2 727.4266 727.4266@6.775864 - 739.4269@6.773605 6.773605 (738.4189, 2357.6936)(739.42224, 1153.45) 11 739.4269 739.4269@6.773605 - 246.0828@6.788695 6.788695 (245.07552, 4645.8345)(246.07408, 959.8616) 24 246.0828 246.0828@6.788695 - 1114.6798@6.8033457 6.8033457 (1113.6709, 1717.13)(1114.6738, 1108.0)(1115.6675, 1343.49)(1116.6797, 648.29)(1117.6791, 726.55) 2 1114.6798 1114.6798@6.8033457 - 1064.6959@6.8093987 6.8093987 (1063.6897, 1523.5211)(1064.6937, 868.24286) 8 1064.6959 1064.6959@6.8093987 - 173.0304@6.807512 6.807512 (172.02307, 2938.2263) 9 173.0304 173.0304@6.807512 - 1050.6807@6.818062 6.818062 (1049.6704, 1188.425)(1050.6766, 767.41) 2 1050.6807 1050.6807@6.818062 - 453.1753@6.8373246 6.8373246 (452.16806, 2973.654)(453.17166, 844.02496) 5 453.1753 453.1753@6.8373246 - 627.3759@6.8514194 6.8514194 (626.36816, 1931.97)(627.3745, 792.87) 4 627.3759 627.3759@6.8514194 - 741.441@6.857757 6.857757 (740.43414, 3209.3232)(741.4372, 1321.0449) 3 741.441 741.441@6.857757 - 599.3391@6.851486 6.851486 (598.33167, 6516.81)(599.3389, 3784.09) 3 599.3391 599.3391@6.851486 - 727.4259@6.889013 6.889013 (726.4184, 1877.1901)(727.4218, 889.39667) 3 727.4259 727.4259@6.889013 - 739.4235@6.9028025 6.9028025 (738.4162, 1082.19) 1 739.4235 739.4235@6.9028025 - 219.0565@6.905581 6.905581 (218.04944, 2005.7333) 3 219.0565 219.0565@6.905581 - 573.3269@6.9377813 6.9377813 (572.3199, 1918.7626)(573.3218, 706.85) 4 573.3269 573.3269@6.9377813 - 313.0921@6.9275527 6.9275527 (312.0848, 1225.885) 2 313.0921 313.0921@6.9275527 - 583.3457@6.9884663 6.9884663 (582.3384, 2082.2)(583.3427, 885.22) 4 583.3457 583.3457@6.9884663 - 767.3828@6.967094 6.967094 (766.3755, 1434.7) 1 767.3828 767.3828@6.967094 - Falaconitine 6.976751 C08683 Falaconitine [ C34 H47 N O10, mfg=81.70, db=81.76, overall=81.73, CAS ID=62926-57-2, KEGG ID=C08683, METLIN ID=67117 ] 62926-57-2 (628.31055, 5855.6904)(629.3132, 1985.8865)(630.3169, 884.33496) 10 629.3182 Falaconitine - 571.3105@6.992836 6.992836 (570.3042, 1179.5) 3 571.3105 571.3105@6.992836 - 651.3734@6.991662 6.991662 (650.3664, 3337.5264)(651.36993, 1369.4193)(652.37805, 887.80597) 17 651.3734 651.3734@6.991662 - 613.3215@7.0085945 7.0085945 (612.3144, 2979.4382)(613.31793, 1079.6682) 12 613.3215 613.3215@7.0085945 - 519.295@6.9876294 6.9876294 (518.2881, 1826.267)(519.29236, 1133.05) 13 519.295 519.295@6.9876294 - 769.4369@7.0354185 7.0354185 (768.42944, 1867.3539)(769.43274, 1059.3401) 5 769.4369 769.4369@7.0354185 - Erythromycin C 7.041082 C06616 Erythromycin C [ C36 H65 N O13, db=57.76, overall=57.76, CAS ID=1675-02-1, KEGG ID=C06616, METLIN ID=2575 ] 1675-02-1 (754.41394, 1974.1443)(755.417, 1035.6317) 7 755.4213 Erythromycin C - 747.4682@7.135 7.135 (746.4603, 1745.69)(747.4636, 1405.54) 2 747.4682 747.4682@7.135 - 719.4359@7.1822267 7.1822267 (718.4291, 3489.694)(719.43243, 1579.5381)(720.4348, 688.63) 5 719.4359 719.4359@7.1822267 - 413.1447@7.1822505 7.1822505 (412.13736, 2979.0967)(413.1417, 906.905) 6 413.1447 413.1447@7.1822505 - 282.0449@7.1773043 7.1773043 (281.03735, 1437.2943) 7 282.0449 282.0449@7.1773043 - 590.2232@7.3070807 7.3070807 (589.2154, 2981.62)(590.21906, 1068.0299) 4 590.2232 590.2232@7.3070807 - 691.4045@7.4737573 7.4737573 (690.3973, 1571.8066)(691.4005, 658.135) 3 691.4045 691.4045@7.4737573 - 663.3732@7.5363235 7.5363235 (662.3662, 2055.248)(663.3693, 878.29395) 5 663.3732 663.3732@7.5363235 - 197.0798@7.583152 7.583152 (196.0729, 2606.455) 2 197.0798 197.0798@7.583152 - 209.0804@7.5981317 7.5981317 (208.07274, 2442.533)(209.0768, 758.03) 7 209.0804 209.0804@7.5981317 - 461.2014@7.5998344 7.5998344 (460.19473, 1922.995)(461.1978, 768.16) 6 461.2014 461.2014@7.5998344 - 649.3581@7.6440196 7.6440196 (648.3511, 2684.3616)(649.3541, 1261.952) 6 649.3581 649.3581@7.6440196 - 397.1861@7.673812 7.673812 (396.17862, 3764.148)(397.18134, 921.758) 5 397.1861 397.1861@7.673812 - 233.0335@7.7149715 7.7149715 (232.02641, 2323.9485) 6 233.0335 233.0335@7.7149715 - 132.0898@7.7047105 7.7047105 (131.08264, 3179.2356)(132.0871, 702.95) 12 132.0898 132.0898@7.7047105 - 165.046@7.723717 7.723717 (164.03874, 5000.5103)(165.04144, 938.29004) 7 165.046 165.046@7.723717 - 215.056@7.7438564 7.7438564 (214.04874, 2121.29) 11 215.056 215.056@7.7438564 - 427.1965@7.7975945 7.7975945 (426.18912, 4573.3623)(427.19232, 1123.54) 5 427.1965 427.1965@7.7975945 - 615.3375@7.804643 7.804643 (614.33, 5839.194)(615.3336, 2050.993)(616.33655, 875.2315) 23 615.3375 615.3375@7.804643 - 483.1877@8.011058 8.011058 (482.18005, 2568.4976)(483.1822, 950.4) 4 483.1877 483.1877@8.011058 - 457.1703@8.252445 8.252445 (456.16357, 2428.3765)(457.16705, 981.135) 11 457.1703 457.1703@8.252445 - 443.1555@8.289639 8.289639 (442.1478, 2076.8557) 7 443.1555 443.1555@8.289639 - 401.1452@8.289376 8.289376 (400.13766, 2499.4766)(401.14014, 707.48) 9 401.1452 401.1452@8.289376 - 276.0639@9.034483 9.034483 (275.05624, 1245.335) 4 276.0639 276.0639@9.034483 - 677.9863@0.6641609 0.6641609 (676.979, 1642.5499) 3 677.9863 677.9863@0.6641609 - 640.0299@0.66712683 0.66712683 (639.0231, 3423.776)(640.0259, 1180.8401)(641.0208, 7710.0547)(642.0248, 1771.4199)(643.0188, 3772.6199) 5 640.0299 640.0299@0.66712683 - 107.0112@0.7121131 0.7121131 (106.0039, 1510.28) 1 107.0112 107.0112@0.7121131 - 241.0758@0.71690476 0.71690476 (240.0685, 1166.615) 2 241.0758 241.0758@0.71690476 - 148.0001@0.7203805 0.7203805 (146.99261, 1633.465) 8 148.0001 148.0001@0.7203805 - 439.0183@0.72165704 0.72165704 (438.01074, 1814.5651) 2 439.0183 439.0183@0.72165704 - 205.9886@0.72312653 0.72312653 (204.98145, 33667.43)(205.9839, 3278.2053)(206.9794, 2777.851) 17 205.9886 205.9886@0.72312653 - C19 H9 N2 O2 0.7482721 [ C19 H9 N2 O2, mfg=83.67, overall=83.67 ] (296.05984, 6259.727)(297.06317, 1234.6816) 7 297.0671 C19 H9 N2 O2 - 359.0127@0.74259895 0.74259895 (358.00555, 3865.6401)(359.00916, 908.2734) 4 359.0127 359.0127@0.74259895 - 747.4353@0.75051194 0.75051194 (746.42773, 7948.0054)(747.43066, 971.92004)(748.4259, 7199.9697) 7 747.4353 747.4353@0.75051194 - 772.509@0.75274587 0.75274587 (771.5021, 3981.85) 5 772.509 772.509@0.75274587 - 721.4574@0.75392723 0.75392723 (720.45105, 3813.535)(721.4513, 798.94)(722.4482, 17372.51)(723.4511, 1346.77) 4 721.4574 721.4574@0.75392723 - 705.7608@0.7598463 0.7598463 (704.7537, 3411.662)(705.7575, 959.06)(706.75146, 4789.1167)(707.75354, 1244.54)(708.7503, 2147.625) 9 705.7608 705.7608@0.7598463 - 730.8341@0.76085645 0.76085645 (729.8265, 2311.9766) 3 730.8341 730.8341@0.76085645 - 244.112@0.77568924 0.77568924 (243.1047, 2163.5942) 5 244.112 244.112@0.77568924 - 510.0637@0.7711014 0.7711014 (509.05692, 4442.74)(510.0609, 1469.5668) 3 510.0637 510.0637@0.7711014 - 527.0913@0.77174413 0.77174413 (526.0838, 6474.6147)(527.0878, 1952.2433) 4 527.0913 527.0913@0.77174413 - 650.9925@0.7711257 0.7711257 (649.9852, 1544.59) 1 650.9925 650.9925@0.7711257 - 493.8138@0.77300686 0.77300686 (492.80582, 1899.4766) 3 493.8138 493.8138@0.77300686 - 555.123@0.7735197 0.7735197 (554.11505, 3502.5618)(555.1189, 1223.368)(556.114, 1243.39) 6 555.123 555.123@0.7735197 - 532.0469@0.7742111 0.7742111 (531.0391, 7235.1353)(532.0427, 1905.3755)(533.03796, 1305.0126) 9 532.0469 532.0469@0.7742111 - 742.0436@0.7731261 0.7731261 (741.0364, 1035.08) 1 742.0436 742.0436@0.7731261 - 275.8659@0.76791376 0.76791376 (274.85873, 3725.918)(275.86002, 708.37994)(276.8555, 847.16) 5 275.8659 275.8659@0.76791376 - 354.0404@0.77412635 0.77412635 (353.0331, 1508.02) 1 354.0404 354.0404@0.77412635 - 336.0303@0.78012764 0.78012764 (335.023, 3338.46) 1 336.0303 336.0303@0.78012764 - 265.8367@0.7826339 0.7826339 (264.8298, 3895.7085)(265.8419, 522.96)(266.8266, 1488.75) 7 265.8367 265.8367@0.7826339 - 286.8886@0.7816565 0.7816565 (285.88174, 1999.1434) 3 286.8886 286.8886@0.7816565 - 229.0995@0.79397345 0.79397345 (228.09262, 1491.668) 5 229.0995 229.0995@0.79397345 - 291.9824@0.79218245 0.79218245 (290.97513, 1987.2584) 6 291.9824 291.9824@0.79218245 - 281.0005@0.79606485 0.79606485 (279.99307, 4188.564)(280.9974, 734.89996) 8 281.0005 281.0005@0.79606485 - 271.901@0.79590225 0.79590225 (270.8942, 920.03) 2 271.901 271.901@0.79590225 - 438.2649@0.79698396 0.79698396 (437.2574, 3299.524)(438.26035, 1153.4033) 5 438.2649 438.2649@0.79698396 - 185.0148@0.7981148 0.7981148 (184.00737, 3955.5425)(185.0104, 881.37) 4 185.0148 185.0148@0.7981148 - 147.9946@0.8067251 0.8067251 (146.98743, 8669.468)(147.9906, 667.35) 11 147.9946 147.9946@0.8067251 - 270.968@0.8073792 0.8073792 (269.96036, 1660.0233) 3 270.968 270.968@0.8073792 - 236.0721@0.8123777 0.8123777 (235.0647, 6803.451)(236.06781, 1170.175) 6 236.0721 236.0721@0.8123777 - 422.2331@0.8137694 0.8137694 (421.22586, 3584.173)(422.22946, 1112.7933) 9 422.2331 422.2331@0.8137694 - 308.9976@0.81913656 0.81913656 (307.9903, 1417.16) 1 308.9976 308.9976@0.81913656 - 566.2361@0.8317339 0.8317339 (565.22925, 1476.8931)(566.2345, 865.0775) 10 566.2361 566.2361@0.8317339 - 492.3293@0.8325536 0.8325536 (491.32175, 2116.5818)(492.32526, 871.1341) 11 492.3293 492.3293@0.8325536 - 187.0528@0.83541596 0.83541596 (186.04567, 10859.836) 16 187.0528 187.0528@0.83541596 - 246.0915@0.8337571 0.8337571 (245.08324, 1911.5166) 3 246.0915 246.0915@0.8337571 - 396.2545@0.8372823 0.8372823 (791.4956, 791.97)(395.24695, 2825.376)(396.24985, 1069.755) 10 396.2545 396.2545@0.8372823 - 188.0144@0.8416626 0.8416626 (375.0209, 23764.3)(376.0237, 4436.46)(377.0189, 2304.49)(378.0247, 356.1)(187.00714, 871806.94)(188.0104, 139726.97)(189.0049, 79521.93)(190.0081, 6297.95) 2 188.0144 188.0144@0.8416626 - 243.0788@0.8474286 0.8474286 (242.07175, 2634.084) 5 243.0788 243.0788@0.8474286 - 583.2775@0.8461429 0.8461429 (582.2703, 1148.11) 1 583.2775 583.2775@0.8461429 - 140.0117@0.8521443 0.8521443 (139.0044, 1919.35) 1 140.0117 140.0117@0.8521443 - 363.9768@0.8607245 0.8607245 (362.96964, 1929.7167) 3 363.9768 363.9768@0.8607245 - 594.1918@0.9185829 0.9185829 (593.1853, 1627.7054)(594.1883, 709.05005) 11 594.1918 594.1918@0.9185829 - 580.1788@0.8998406 0.8998406 (579.16986, 1443.325)(580.17255, 781.42004) 4 580.1788 580.1788@0.8998406 - 332.0534@0.89458054 0.89458054 (331.04626, 3003.0227) 12 332.0534 332.0534@0.89458054 - 567.2838@0.90430915 0.90430915 (566.27655, 1789.425) 2 567.2838 567.2838@0.90430915 - 498.3005@0.90082675 0.90082675 (497.29315, 1735.315) 2 498.3005 498.3005@0.90082675 - 425.1783@0.9594972 0.9594972 (424.17477, 3667.2932)(425.1783, 1088.7767) 3 425.1783 425.1783@0.9594972 - 224.1053@0.91215914 0.91215914 (223.098, 1477.66) 1 224.1053 224.1053@0.91215914 - 298.9636@0.91312265 0.91312265 (297.95673, 2069.29) 4 298.9636 298.9636@0.91312265 - 496.1462@0.92370087 0.92370087 (495.13873, 1494.14) 7 496.1462 496.1462@0.92370087 - C22 H19 N8 O - 0.9149466 0.9149466 [ C22 H19 N8 O, mfg=83.26, overall=83.26 ] (410.16135, 4545.929)(411.16452, 1158.6755) 14 411.1684 C22 H19 N8 O - 0.9149466 - 186.0897@0.9203725 0.9203725 (185.0825, 1755.55) 2 186.0897 186.0897@0.9203725 - 247.9995@0.90764934 0.90764934 (246.99252, 14835.305)(247.99606, 1854.2307)(248.98576, 1624.0128) 20 247.9995 247.9995@0.90764934 - 182.9993@0.9480597 0.9480597 (181.99197, 4157.784)(182.9901, 1206.02) 5 182.9993 182.9993@0.9480597 - 541.1558@0.96539855 0.96539855 (540.1485, 1727.895)(541.1535, 1361.85) 2 541.1558 541.1558@0.96539855 - 527.1401@0.9719244 0.9719244 (526.1327, 4540.835)(527.1357, 1705.7812)(528.1343, 1092.38) 8 527.1401 527.1401@0.9719244 - 581.1124@0.97518176 0.97518176 (580.10547, 1237.79)(581.1112, 614.6) 4 581.1124 581.1124@0.97518176 - C28 H25 N4 S3 0.9790478 [ C28 H25 N4 S3, mfg=90.32, overall=90.32 ] (512.11707, 4859.983)(513.1192, 1834.7109)(514.11786, 1083.6871) 19 513.1245 C28 H25 N4 S3 - 394.179@0.9779114 0.9779114 (393.17145, 4692.888)(394.1744, 1198.1635)(395.1716, 686.48) 9 394.179 394.179@0.9779114 - 638.3668@0.9858137 0.9858137 (637.35944, 5705.3525)(638.3626, 3037.89)(639.361, 1922.0366)(640.3605, 1063.33) 9 638.3668 638.3668@0.9858137 - 418.9368@0.98843974 0.98843974 (417.9304, 1815.5299)(418.9205, 680.36) 3 418.9368 418.9368@0.98843974 - 412.1006@0.9886598 0.9886598 (411.09357, 2377.6274)(412.0958, 1604.14) 4 412.1006 412.1006@0.9886598 - 646.333@0.9903968 0.9903968 (645.32605, 4534.3447)(646.32837, 1955.0549)(647.3284, 1155.71) 2 646.333 646.333@0.9903968 - 1174.7644@0.9954778 0.9954778 (1173.7579, 2454.6655)(1174.7623, 2031.1068) 9 1174.7644 1174.7644@0.9954778 - 154.9997@1.0063717 1.0063717 (153.99239, 1904.3412) 8 154.9997 154.9997@1.0063717 - 265.0083@1.0091848 1.0091848 (264.0011, 2665.81) 1 265.0083 265.0083@1.0091848 - 1062.1775@1.012189 1.012189 (1061.1698, 4588.847)(1062.1702, 3545.5818)(1063.1693, 2868.798)(1064.1687, 2268.335) 6 1062.1775 1062.1775@1.012189 - 988.1592@1.0134075 1.0134075 (987.15173, 4599.296)(988.1517, 3266.5059)(989.1501, 2651.1401) 7 988.1592 988.1592@1.0134075 - 914.1411@1.0158415 1.0158415 (913.1326, 2939.4875)(914.1332, 2279.9023)(915.1321, 1732.645)(916.1308, 404.58) 4 914.1411 914.1411@1.0158415 - 626.3204@1.018048 1.018048 (625.31335, 5695.9424)(626.3174, 2105.418)(627.3122, 6303.05)(628.31525, 2300.0674)(629.31665, 1023.025) 5 626.3204 626.3204@1.018048 - 224.8679@1.0229269 1.0229269 (223.86038, 2392.3572)(224.8609, 573.04) 7 224.8679 224.8679@1.0229269 - 1432.2694@1.0249761 1.0249761 (1431.2617, 1657.3749)(1432.2632, 1709.7167)(1433.2609, 1511.9551)(1434.2615, 1114.97)(1435.2625, 635.62) 12 1432.2694 1432.2694@1.0249761 - 766.5851@1.034819 1.034819 (765.57874, 2368.5288)(766.57837, 951.855)(767.5771, 2048.805) 7 766.5851 766.5851@1.034819 - 867.5339@1.0351142 1.0351142 (866.5269, 2739.014) 17 867.5339 867.5339@1.0351142 - 764.471@1.0311911 1.0311911 (763.4637, 951.08)(764.4685, 831.61) 1 764.471 764.471@1.0311911 - 865.5359@1.0318102 1.0318102 (864.52893, 3248.494)(865.5212, 901.64)(866.5268, 1731.12) 10 865.5359 865.5359@1.0318102 - PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 1.0343332 PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C51 H77 O13 P, db=52.12, overall=52.12, Lipid ID=LMGP06010825, METLIN ID=80847 ] (963.47986, 2382.083)(964.4673, 735.96)(965.4769, 1130.85) 13 964.4865 PI(20:5(5Z,8Z,11Z,14Z,17Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) - LMGP06010825 86.0371@1.0399134 1.0399134 (85.0297, 9844.335) 2 86.0371 86.0371@1.0399134 - 618.0662@1.037742 1.037742 (617.0577, 1635.4801)(618.057, 907.56995)(619.0495, 918.03) 5 618.0662 618.0662@1.037742 - 589.473@1.0446193 1.0446193 (588.4655, 3505.5798)(589.46783, 1311.1912)(590.4698, 895.59) 9 589.473 589.473@1.0446193 - C32 H65 N O5 S 1.0499576 [ C32 H65 N O5 S, mfg=83.55, overall=83.55 ] (574.4508, 4144.734)(575.4544, 1908.1527)(576.4558, 906.35) 10 575.4578 C32 H65 N O5 S - 644.3189@1.0690938 1.0690938 (643.3113, 1820.6599)(644.3175, 895.07)(645.317, 1535.575)(646.3213, 561.08)(647.3234, 332.45) 5 644.3189 644.3189@1.0690938 - 397.2252@1.0459487 1.0459487 (396.21768, 3992.5232)(397.22192, 1434.575) 6 397.2252 397.2252@1.0459487 - 688.3463@1.0439342 1.0439342 (687.33325, 1333.5084)(688.34314, 810.88) 6 688.3463 688.3463@1.0439342 - 451.2096@1.0531938 1.0531938 (450.20282, 1479.145) 2 451.2096 451.2096@1.0531938 - 325.2439@1.0581973 1.0581973 (324.23676, 3148.482) 5 325.2439 325.2439@1.0581973 - 457.2467@1.0591991 1.0591991 (456.2394, 3108.63)(457.2444, 1328.02) 1 457.2467 457.2467@1.0591991 - 439.1386@1.0615853 1.0615853 (438.133, 4096.032) 4 439.1386 439.1386@1.0615853 - 297.2135@1.0631847 1.0631847 (593.4104, 1357.68)(594.4098, 645.57)(296.20587, 5563.78)(297.22, 4463.26) 11 297.2135 297.2135@1.0631847 - 455.23@1.0610118 1.0610118 (454.223, 1610.075)(455.2233, 895.58) 2 455.23 455.23@1.0610118 - 1-Naphthalenesulfonic acid 1.063885 C16201 1-Naphthalenesulfonic acid [ C10 H8 O3 S, mfg=79.48, db=79.47, overall=79.48, CAS ID=85-47-2, KEGG ID=C16201, METLIN ID=71143 ] 85-47-2 (207.01248, 12663.09)(208.01984, 1963.4487)(209.00998, 1343.9559) 9 208.0196 1-Naphthalenesulfonic acid - 376.0524@1.0891371 1.0891371 (375.04407, 1179.3867) 3 376.0524 376.0524@1.0891371 - 453.2106@1.0582666 1.0582666 (452.20273, 1380.8099)(453.2064, 906.57) 5 453.2106 453.2106@1.0582666 - 375.8754@1.0674565 1.0674565 (374.86804, 2148.2068)(375.86917, 999.42816)(376.86777, 2516.121)(377.8678, 596.5) 13 375.8754 375.8754@1.0674565 - 432.0396@1.0658762 1.0658762 (431.0333, 1913.365)(432.0338, 1155.09) 2 432.0396 432.0396@1.0658762 - 243.0895@1.067728 1.067728 (242.08249, 4551.0547)(243.0871, 995.655) 2 243.0895 243.0895@1.067728 - 421.0871@1.0660068 1.0660068 (420.07877, 2883.3813)(421.07904, 1516.008) 8 421.0871 421.0871@1.0660068 - 398.3376@1.0961095 1.0961095 (397.3306, 2107.8513)(398.33496, 889.80005)(379.3178, 904.55) 7 398.3376 398.3376@1.0961095 - 268.1672@1.0766915 1.0766915 (571.2988, 1280.05)(267.1582, 1561.6068)(249.1495, 15647.88) 3 268.1672 268.1672@1.0766915 - 224.868@1.0745552 1.0745552 (223.86052, 3316.8845)(224.86221, 778.8625) 12 224.868 224.868@1.0745552 - 720.4104@1.0732031 1.0732031 (719.4031, 1730.05)(720.4015, 659.23)(721.4019, 1871.44) 1 720.4104 720.4104@1.0732031 - 222.1621@1.0832443 1.0832443 (443.3151, 2413.1775)(444.31876, 950.23663)(221.15462, 6744.4585)(222.15802, 1354.3438) 8 222.1621 222.1621@1.0832443 - 268.24@1.0759339 1.0759339 (535.47144, 1489.6699)(267.23245, 2543.8938)(268.23566, 1045.74) 8 268.24 268.24@1.0759339 - 294.1841@1.0820893 1.0820893 (293.1765, 17152.943)(294.17978, 3044.74)(295.1844, 1620.37) 6 294.1841 294.1841@1.0820893 - 394.1692@1.0772043 1.0772043 (393.1619, 5713.38) 1 394.1692 394.1692@1.0772043 - 704.5039@1.0779514 1.0779514 (703.496, 1503.075) 2 704.5039 704.5039@1.0779514 - 254.151@1.0785875 1.0785875 (253.14355, 1663.245) 2 254.151 254.151@1.0785875 - 468.1788@1.0802052 1.0802052 (467.1715, 1145.7) 1 468.1788 468.1788@1.0802052 - 738.4232@1.0802052 1.0802052 (773.3883, 765.3)(737.4173, 2611.63)(738.42, 1180.39)(739.4175, 2146.75)(740.4201, 689.92) 1 738.4232 738.4232@1.0802052 - 550.273@1.078148 1.078148 (549.2622, 2090.805)(550.2767, 1035.18)(551.26, 2132.7)(552.2509, 681.72) 4 550.273 550.273@1.078148 - 766.4461@1.0809534 1.0809534 (765.43835, 1490.8899)(766.4372, 1065.605)(767.4434, 1227.22) 2 766.4461 766.4461@1.0809534 - 416.3282@1.0818018 1.0818018 (415.32095, 5374.713)(416.3242, 1660.5376)(417.3208, 1033.35) 4 416.3282 416.3282@1.0818018 - 610.3157@1.0802052 1.0802052 (609.3084, 2811.8)(610.3167, 1245.42) 1 610.3157 610.3157@1.0802052 - 760.3946@1.0802052 1.0802052 (759.3873, 978.73) 1 760.3946 760.3946@1.0802052 - 528.4016@1.0782603 1.0782603 (563.3681, 1160.05)(527.39716, 1695.6068)(528.4035, 1076.915) 6 528.4016 528.4016@1.0782603 - 780.4323@1.0362916 1.0362916 (779.42194, 2220.7324)(780.4284, 1458.9268)(781.42267, 2724.955)(782.4268, 2049.84) 4 780.4323 780.4323@1.0362916 - lokundjoside 1.0820272 C08874 lokundjoside [ C29 H44 O10, mfg=43.94, db=67.41, overall=55.68, Lipid ID=LMST01120014, KEGG ID=C08874, METLIN ID=57783 ] (587.26135, 4518.76)(588.26276, 2503.6077)(589.2602, 4852.1733)(590.26276, 1901.3555)(591.2729, 1264.7415) 13 588.2667 lokundjoside - LMST01120014 634.3199@1.0822058 1.0822058 (633.3126, 1562.14) 1 634.3199 634.3199@1.0822058 - 166.099@1.1517125 1.1517125 (367.1651, 1086.03)(331.1912, 6776.56)(332.19452, 1737.8049)(201.071, 829.72)(165.09135, 1624.3157) 7 166.099 166.099@1.1517125 - 170.0936@1.134968 1.134968 (169.08685, 3531.14)(170.0912, 967.27)(151.0758, 1632.86) 4 170.0936 170.0936@1.134968 - 580.287@1.0822058 1.0822058 (579.2797, 5623.33)(580.2876, 1698.19)(581.2855, 5411.05)(582.2864, 1395.21) 1 580.287 580.287@1.0822058 - 636.299@1.0813429 1.0813429 (671.2699, 1618.26)(672.2803, 814.51)(673.2802, 1011.13)(635.29675, 1253.5549)(636.294, 922.41)(637.3061, 1473.47)(617.2783, 1354.22) 2 636.299 636.299@1.0813429 - 652.2972@1.0832491 1.0832491 (687.2703, 788.31)(651.2943, 1675.135)(633.2792, 1568.6)(634.2748, 829.41)(635.2828, 1568.23) 2 652.2972 652.2972@1.0832491 - 750.4123@1.0842063 1.0842063 (749.405, 1369.25)(750.3978, 756.19)(751.3878, 1674.16) 1 750.4123 750.4123@1.0842063 - 566.2788@1.0853752 1.0853752 (565.27216, 1913.7051)(566.2731, 1156.865)(567.2706, 2633.945)(568.2722, 640.615) 6 566.2788 566.2788@1.0853752 - 704.3737@1.0852067 1.0852067 (703.3664, 1262.3)(704.3607, 690.2) 1 704.3737 704.3737@1.0852067 - 166.9022@1.0852067 1.0852067 (165.8949, 1241.41) 1 166.9022 166.9022@1.0852067 - 614.3@1.0813639 1.0813639 (613.29456, 1245.905) 2 614.3 614.3@1.0813639 - 382.324@1.0847363 1.0847363 (381.31674, 2962.8533)(382.31845, 1147.67) 3 382.324 382.324@1.0847363 - 338.2453@1.0824691 1.0824691 (337.23776, 6211.133)(338.23932, 1398.97) 3 338.2453 338.2453@1.0824691 - 554.2649@1.0872073 1.0872073 (553.2577, 2429.68) 1 554.2649 554.2649@1.0872073 - 504.279@1.0821296 1.0821296 (539.2458, 2378.1934)(540.253, 949.92)(541.2466, 1451.5)(503.26605, 1544.0441)(504.2664, 654.0) 5 504.279 504.279@1.0821296 - 512.2415@1.0871418 1.0871418 (511.23834, 1306.135) 2 512.2415 512.2415@1.0871418 - 440.1405@1.0941919 1.0941919 (439.1351, 11019.136)(440.1418, 2880.7002)(441.1335, 11769.285)(442.1443, 2425.39)(421.1226, 7819.88)(422.1322, 1798.7) 5 440.1405 440.1405@1.0941919 - 430.3075@1.1676409 1.1676409 (429.30045, 1914.875) 2 430.3075 430.3075@1.1676409 - 578.4886@1.0877664 1.0877664 (577.48114, 2574.98)(578.485, 1212.2467)(579.4956, 1144.1951) 5 578.4886 578.4886@1.0877664 - 597.5023@1.088847 1.088847 (596.4946, 1552.9066)(597.5032, 1040.51)(578.4852, 852.14) 3 597.5023 597.5023@1.088847 - C18 H43 Cl3 N9 O3 1.0823262 [ C18 H43 Cl3 N9 O3, mfg=79.58, overall=79.58 ] (537.2432, 2809.6301)(538.24646, 1108.9913)(539.24396, 3608.892)(540.24646, 995.8025)(541.253, 1743.3766) 8 538.2517 C18 H43 Cl3 N9 O3 - 546.1532@1.087087 1.087087 (545.1459, 1644.3914)(546.1558, 834.35333) 7 546.1532 546.1532@1.087087 - 633.4988@1.0984354 1.0984354 (632.49084, 2465.95)(633.4887, 1549.0967)(634.4926, 896.97) 4 633.4988 633.4988@1.0984354 - C38 H69 N O S2 1.099557 [ C38 H69 N O S2, mfg=90.99, overall=90.99 ] (618.4763, 5725.4077)(619.4785, 2442.1108)(620.4779, 1190.2963) 22 619.4833 C38 H69 N O S2 - 620.4872@1.1012114 1.1012114 (619.4799, 8816.48)(620.48, 3098.3)(621.4798, 1387.97) 1 620.4872 620.4872@1.1012114 - 288.2298@1.189418 1.189418 (611.4259, 1344.73)(287.2221, 3078.8557)(288.22296, 894.63745) 7 288.2298 288.2298@1.189418 - 543.2553@1.1032121 1.1032121 (542.248, 1137.55) 1 543.2553 543.2553@1.1032121 - 346.2399@1.1023484 1.1023484 (345.23093, 6246.32)(346.23483, 1474.9928)(327.2223, 21047.21)(328.226, 3861.68) 7 346.2399 346.2399@1.1023484 - 668.5026@1.1042123 1.1042123 (667.4953, 1649.14) 1 668.5026 668.5026@1.1042123 - 223.1669@1.1042123 1.1042123 (445.3279, 2480.02)(446.3319, 942.29)(222.1578, 1371.16) 1 223.1669 223.1669@1.1042123 - 378.1997@1.1028959 1.1028959 (377.19214, 3825.0713)(378.19202, 1317.2567) 6 378.1997 378.1997@1.1028959 - 791.5934@1.1040475 1.1040475 (790.58527, 1707.915) 2 791.5934 791.5934@1.1040475 - 591.4532@1.1044922 1.1044922 (590.44604, 3264.3857)(591.4567, 1951.89)(592.4564, 959.48) 13 591.4532 591.4532@1.1044922 - 168.1148@1.1397512 1.1397512 (335.2221, 4480.495)(336.22525, 1122.0701)(167.10757, 2636.9373)(149.09715, 1720.5149) 7 168.1148 168.1148@1.1397512 - 328.2953@1.1052127 1.1052127 (327.288, 2017.71) 1 328.2953 328.2953@1.1052127 - 630.4351@1.1033286 1.1033286 (629.43604, 3051.9688)(630.44305, 1067.4299)(631.4507, 1285.08) 9 630.4351 630.4351@1.1033286 - 319.0176@1.1048548 1.1048548 (318.01056, 4345.515)(319.0136, 966.43) 2 319.0176 319.0176@1.1048548 - 617.4699@1.0589479 1.0589479 (616.4611, 1469.685)(617.46454, 1102.2899) 6 617.4699 617.4699@1.0589479 - 518.3955@1.115138 1.115138 (517.3887, 2026.7656)(518.3918, 1018.30835) 17 518.3955 518.3955@1.115138 - 410.2986@1.1150353 1.1150353 (409.29303, 1443.3601)(410.2962, 607.64)(391.2805, 5413.22)(392.2872, 1639.9) 5 410.2986 410.2986@1.1150353 - 654.4325@1.105409 1.105409 (653.429, 2958.4167)(654.4348, 1490.4463)(655.44336, 3641.675)(656.4471, 1519.2)(657.4568, 2400.34)(635.41406, 1800.4567)(636.4268, 963.07)(637.4315, 3069.16)(638.4381, 1024.71)(639.4465, 5773.57) 9 654.4325 654.4325@1.105409 - 838.501@1.1075406 1.1075406 (837.4925, 1539.645)(838.4911, 1011.83)(839.49054, 1212.89) 2 838.501 838.501@1.1075406 - 172.1098@1.1045276 1.1045276 (343.21375, 65048.656)(344.2173, 13847.495)(171.1026, 17370.86)(172.10605, 1971.3438)(153.09212, 3121.1165) 9 172.1098 172.1098@1.1045276 - 472.3408@1.1076977 1.1076977 (471.33386, 2950.25)(472.33484, 1328.805) 4 472.3408 472.3408@1.1076977 - 360.2213@1.1049935 1.1049935 (719.4207, 914.94)(359.21292, 6452.7266)(360.2178, 1692.01) 3 360.2213 360.2213@1.1049935 - 396.2042@1.1082135 1.1082135 (395.1969, 3191.52) 1 396.2042 396.2042@1.1082135 - 638.4375@1.1048012 1.1048012 (637.4324, 2257.251)(638.43634, 1023.02747)(639.4464, 4842.29)(640.45135, 2563.37)(641.4713, 3755.235) 9 638.4375 638.4375@1.1048012 - 841.4975@1.1084088 1.1084088 (840.489, 1590.5767)(841.4884, 1047.05) 3 841.4975 841.4975@1.1084088 - 172.0055@1.1092138 1.1092138 (170.9983, 4237.06) 1 172.0055 172.0055@1.1092138 - 270.1851@1.1365373 1.1365373 (269.17627, 4596.715)(270.1848, 1458.57)(251.1643, 3371.29) 2 270.1851 270.1851@1.1365373 - 5,7-nonadienal 1.1240278 5,7-nonadienal [ C9 H14 O, mfg=43.73, db=62.16, overall=52.94, METLIN ID=36568 ] (275.20062, 1689.52)(137.0971, 2979.8596)(138.1, 737.79) 10 138.1043 5,7-nonadienal - 642.4334@1.1109785 1.1109785 (641.4284, 2102.3035)(642.4393, 995.49664)(643.422, 1183.235) 3 642.4334 642.4334@1.1109785 - 722.5861@1.1097692 1.1097692 (721.5792, 3701.9702) 2 722.5861 722.5861@1.1097692 - 642.4837@1.1114976 1.1114976 (641.4735, 4968.6494)(642.4774, 2148.592)(643.4921, 6899.76)(644.4965, 3204.93)(645.5041, 1507.93) 5 642.4837 642.4837@1.1114976 - 503.2315@1.1115044 1.1115044 (502.2241, 2750.2869)(503.22766, 1462.8049)(504.2223, 807.75) 6 503.2315 503.2315@1.1115044 - 764.5574@1.1140735 1.1140735 (763.5493, 1979.3867) 3 764.5574 764.5574@1.1140735 - 154.1341@1.1056192 1.1056192 (307.26, 1922.11)(153.12845, 1164.8401) 2 154.1341 154.1341@1.1056192 - 426.3328@1.108776 1.108776 (425.32535, 1852.0016)(426.3309, 522.53)(407.3148, 877.22) 6 426.3328 426.3328@1.108776 - 324.1931@1.1292619 1.1292619 (647.3833, 1078.63)(359.1627, 904.55)(323.18506, 17579.59)(324.19006, 4497.4795)(325.1904, 38320.027)(326.19623, 7690.16)(305.17566, 18886.273)(306.1794, 4315.2773) 13 324.1931 324.1931@1.1292619 - 242.1155@1.1434774 1.1434774 (483.22342, 2948.533)(484.22073, 1591.5034)(485.22232, 1209.0533)(241.10764, 2584.1873)(242.11217, 1115.7467)(243.0969, 1426.63)(223.09671, 7980.5654)(224.0986, 1298.965) 10 242.1155 242.1155@1.1434774 - 458.3237@1.1143396 1.1143396 (457.3134, 4802.9185)(458.31357, 1395.87)(459.32187, 1399.7399) 5 458.3237 458.3237@1.1143396 - 290.1383@1.1144454 1.1144454 (289.1314, 4808.285)(290.1367, 1572.75)(291.1205, 1783.3)(271.11853, 2855.54) 2 290.1383 290.1383@1.1144454 - 214.9889@1.114396 1.114396 (213.98177, 4169.803) 3 214.9889 214.9889@1.114396 - 3?,7?,12?-Trihydroxy-24-methyl-5?-cholest-23-en-26-oic acid 1.1173339 3?,7?,12?-Trihydroxy-24-methyl-5?-cholest-23-en-26-oic acid [ C28 H46 O5, mfg=71.17, db=70.81, overall=70.99, METLIN ID=43150 ] (497.30536, 1256.125)(461.3262, 2723.8064)(462.32925, 1017.4358) 14 462.3341 3?,7?,12?-Trihydroxy-24-methyl-5?-cholest-23-en-26-oic acid - 496.339@1.1208783 1.1208783 (495.3313, 2067.5898)(496.33356, 889.985)(497.3394, 1277.31)(477.32025, 2460.42)(478.32422, 1116.76) 5 496.339 496.339@1.1208783 - 453.3103@1.1182166 1.1182166 (452.3031, 1471.85) 1 453.3103 453.3103@1.1182166 - 658.552@1.1221765 1.1221765 (693.5271, 727.18)(657.5455, 2465.495)(658.54865, 1334.0149) 10 658.552 658.552@1.1221765 - 529.1214@1.1186941 1.1186941 (528.1131, 1941.1642)(529.1182, 984.68335)(530.1147, 893.82996) 7 529.1214 529.1214@1.1186941 - 665.5959@1.1184602 1.1184602 (664.588, 1319.355) 4 665.5959 665.5959@1.1184602 - 704.5574@1.1223527 1.1223527 (703.5484, 1744.925)(704.5537, 1053.7032) 4 704.5574 704.5574@1.1223527 - 468.3431@1.1035044 1.1035044 (467.33517, 2402.2468)(468.33817, 793.7525)(469.325, 2535.775)(470.3207, 632.92) 6 468.3431 468.3431@1.1035044 - 262.1568@1.1115543 1.1115543 (261.1491, 5356.731)(262.15128, 1334.8994)(243.13777, 2977.042) 22 262.1568 262.1568@1.1115543 - 472.2189@1.1208645 1.1208645 (471.21158, 2426.44)(472.21716, 1485.615)(473.2209, 3424.34)(453.2031, 3284.45)(454.2065, 1452.45) 6 472.2189 472.2189@1.1208645 - 609.0463@1.118612 1.118612 (608.03845, 3434.3787)(609.0417, 957.62335)(610.03674, 2338.5867)(611.0391, 993.26)(612.0329, 669.8) 7 609.0463 609.0463@1.118612 - 708.5146@1.1212175 1.1212175 (707.5074, 1195.61) 1 708.5146 708.5146@1.1212175 - 156.115@1.1714199 1.1714199 (155.1076, 5120.95)(156.1108, 781.94) 2 156.115 156.115@1.1714199 - 200.1053@1.1142006 1.1142006 (399.2026, 1548.9)(199.09782, 4875.1733)(200.1012, 808.18) 3 200.1053 200.1053@1.1142006 - 240.1722@1.123218 1.123218 (479.3368, 4491.95)(480.3402, 1700.84)(481.3498, 2228.99)(239.1654, 2327.08) 1 240.1722 240.1722@1.123218 - 276.0993@1.123218 1.123218 (275.092, 1116.66) 1 276.0993 276.0993@1.123218 - 126.0326@1.1238332 1.1238332 (251.05995, 4029.95)(252.0655, 985.87)(125.0245, 2835.3052) 2 126.0326 126.0326@1.1238332 - 389.204@1.1239408 1.1239408 (388.19675, 2592.5732) 3 389.204 389.204@1.1239408 - 426.274@1.1237164 1.1237164 (425.26706, 4177.092)(426.2717, 1275.1583)(427.26752, 2829.1548)(428.2842, 702.06)(407.2572, 2473.72) 6 426.274 426.274@1.1237164 - 702.5277@1.1242183 1.1242183 (701.5204, 1411.98)(702.5337, 1073.95) 1 702.5277 702.5277@1.1242183 - 486.3152@1.1242183 1.1242183 (485.3084, 2018.01)(486.3112, 807.78)(487.3105, 984.63)(467.2971, 2676.34) 1 486.3152 486.3152@1.1242183 - 468.1932@1.1263247 1.1263247 (467.1851, 2191.5571)(468.19086, 1084.74)(449.17294, 4765.8735)(450.17465, 1458.9033)(451.1668, 1888.935) 7 468.1932 468.1932@1.1263247 - C18 H41 Cl N8 O2 1.124554 [ C18 H41 Cl N8 O2, mfg=76.18, overall=76.18 ] (435.2974, 6596.3013)(436.30066, 1821.0692)(437.29074, 1722.3114) 12 436.3039 C18 H41 Cl N8 O2 - 470.2212@1.1251398 1.1251398 (469.2117, 2327.8916)(451.20352, 3078.1335)(452.19955, 1178.0267)(453.2044, 3336.385) 6 470.2212 470.2212@1.1251398 - 524.3713@1.0979956 1.0979956 (559.3423, 1329.64)(523.36115, 1926.34)(524.3649, 1259.31) 3 524.3713 524.3713@1.0979956 - 440.1453@1.126219 1.126219 (439.138, 2069.98)(440.146, 709.89)(441.1371, 1685.58) 1 440.1453 440.1453@1.126219 - 302.1714@1.126219 1.126219 (301.1641, 1534.72)(302.1747, 596.88)(303.1546, 1430.92) 1 302.1714 302.1714@1.126219 - 566.273@1.1289837 1.1289837 (565.263, 1471.27) 2 566.273 566.273@1.1289837 - 682.3024@1.0920043 1.0920043 (681.29736, 14621.061)(682.3016, 7047.4165)(683.3016, 4756.0) 4 682.3024 682.3024@1.0920043 - 198.1621@1.1326377 1.1326377 (197.1544, 2724.9888)(198.1578, 854.39) 15 198.1621 198.1621@1.1326377 - 195.9837@1.1352217 1.1352217 (194.9764, 1609.01) 1 195.9837 195.9837@1.1352217 - 597.0892@1.135794 1.135794 (596.0832, 1177.0499)(597.086, 695.98) 3 597.0892 597.0892@1.135794 - 142.0624@1.1686184 1.1686184 (283.1179, 879.67)(141.05536, 2619.866)(123.045, 1499.14) 5 142.0624 142.0624@1.1686184 - 286.1427@1.1452248 1.1452248 (285.1354, 1265.44) 1 286.1427 286.1427@1.1452248 - 462.3302@1.1468428 1.1468428 (461.32437, 1786.02)(462.3261, 844.65) 3 462.3302 462.3302@1.1468428 - 430.2575@1.1469072 1.1469072 (429.25012, 2600.0732)(430.2533, 1002.20496) 3 430.2575 430.2575@1.1469072 - 238.1564@1.1628857 1.1628857 (511.2787, 714.98)(237.14926, 5969.968)(238.15149, 1375.85) 5 238.1564 238.1564@1.1628857 - 496.3396@1.1494372 1.1494372 (495.33197, 2943.1626)(496.33325, 1190.42)(477.326, 968.49) 4 496.3396 496.3396@1.1494372 - 544.3274@1.1141876 1.1141876 (543.31714, 1565.28)(544.3107, 700.11) 2 544.3274 544.3274@1.1141876 - 306.1448@1.1577934 1.1577934 (305.1359, 1859.85)(306.1405, 915.5) 3 306.1448 306.1448@1.1577934 - 193.123@1.1516211 1.1516211 (385.2395, 1756.18)(192.11496, 1033.675) 2 193.123 193.123@1.1516211 - 169.1111@1.1562283 1.1562283 (168.1038, 1225.07) 1 169.1111 169.1111@1.1562283 - 186.0896@1.1408099 1.1408099 (185.08165, 1794.7567) 3 186.0896 186.0896@1.1408099 - 284.232@1.1592293 1.1592293 (283.2247, 1196.3) 1 284.232 284.232@1.1592293 - C19 H30 N4 O3 1.1572338 [ C19 H30 N4 O3, mfg=77.39, overall=77.39 ] (397.19727, 3640.04)(398.1962, 927.14)(361.2242, 6480.966)(362.22702, 1859.8743) 11 362.2298 C19 H30 N4 O3 - 272.0351@1.2491655 1.2491655 (271.0286, 1912.0481)(272.03265, 1070.235) 5 272.0351 272.0351@1.2491655 - 258.183@1.1640112 1.1640112 (257.17548, 7969.8154)(258.1796, 1391.84) 2 258.183 258.183@1.1640112 - 430.2006@1.1654016 1.1654016 (465.16962, 1414.16)(429.19434, 1094.62) 2 430.2006 430.2006@1.1654016 - 296.2348@1.1634669 1.1634669 (295.22742, 5306.82)(296.2304, 1372.3674) 4 296.2348 296.2348@1.1634669 - 346.1743@1.1499183 1.1499183 (345.16904, 3402.014)(346.16983, 1139.594) 12 346.1743 346.1743@1.1499183 - 140.1203@1.1679251 1.1679251 (279.2332, 1568.76)(139.1127, 1143.425) 2 140.1203 140.1203@1.1679251 - 476.2031@1.159419 1.159419 (475.1967, 2225.548)(476.19986, 1086.054)(477.2017, 638.16) 6 476.2031 476.2031@1.159419 - 419.1786@1.1797016 1.1797016 (418.17188, 1255.75)(419.1718, 566.8) 2 419.1786 419.1786@1.1797016 - 314.2075@1.1770171 1.1770171 (313.19962, 2515.2634)(314.1907, 891.08)(315.1904, 2952.75) 3 314.2075 314.2075@1.1770171 - 640.2983@1.1783649 1.1783649 (639.2905, 1070.3401)(640.2897, 662.77) 2 640.2983 640.2983@1.1783649 - 400.2428@1.1802357 1.1802357 (399.2356, 1029.29) 1 400.2428 400.2428@1.1802357 - 432.2709@1.1792438 1.1792438 (431.2649, 2844.4949)(432.2674, 1278.27) 2 432.2709 432.2709@1.1792438 - 455.0867@1.1607693 1.1607693 (490.0571, 1320.6399)(454.0809, 996.95996) 3 455.0867 455.0867@1.1607693 - 453.0904@1.1827884 1.1827884 (452.08444, 1275.9299) 2 453.0904 453.0904@1.1827884 - 413.2039@1.1760957 1.1760957 (448.17224, 2172.73)(412.19626, 2503.2156) 7 413.2039 413.2039@1.1760957 - 465.2741@1.1842136 1.1842136 (464.26654, 1740.3533)(465.2748, 1057.59) 9 465.2741 465.2741@1.1842136 - 210.1255@1.1841058 1.1841058 (455.2184, 819.6)(209.11806, 11104.634)(210.12106, 1998.943) 12 210.1255 210.1255@1.1841058 - 313.2333@1.1774783 1.1774783 (312.22592, 2364.3633) 3 313.2333 313.2333@1.1774783 - 166.0628@1.1809781 1.1809781 (331.1182, 1646.6)(165.05539, 13209.476)(166.05759, 1623.2325)(167.0689, 1204.89) 23 166.0628 166.0628@1.1809781 - 414.2184@1.1972697 1.1972697 (413.21198, 2851.7856)(414.21573, 1687.08)(415.20425, 1222.3267) 7 414.2184 414.2184@1.1972697 - 431.2146@1.1862248 1.1862248 (430.20694, 3343.207) 10 431.2146 431.2146@1.1862248 - 434.3391@1.2058706 1.2058706 (469.3028, 720.46)(433.33145, 1993.2274)(434.3339, 1004.7233) 8 434.3391 434.3391@1.2058706 - 338.2446@1.1852643 1.1852643 (675.4828, 2282.7668)(676.48566, 1030.49)(337.23663, 1863.8461)(338.2402, 1341.62) 5 338.2446 338.2446@1.1852643 - 314.245@1.2085446 1.2085446 (313.23782, 5233.013)(314.2413, 1032.4933) 3 314.245 314.245@1.2085446 - 344.1519@1.2046449 1.2046449 (343.14145, 1609.975)(344.1424, 991.82)(325.1317, 1049.84) 2 344.1519 344.1519@1.2046449 - 172.0046@1.2100102 1.2100102 (170.99716, 4510.9087) 7 172.0046 172.0046@1.2100102 - 145.0529@1.2357194 1.2357194 (144.04526, 2335.8901) 4 145.0529 145.0529@1.2357194 - 476.2044@1.1894317 1.1894317 (475.19693, 1912.9033)(476.19705, 719.9167) 3 476.2044 476.2044@1.1894317 - 353.2277@1.239255 1.239255 (352.2204, 1242.42) 1 353.2277 353.2277@1.239255 - 451.2651@1.245257 1.245257 (450.2578, 1056.05) 1 451.2651 451.2651@1.245257 - 482.183@1.2492583 1.2492583 (481.1758, 1006.79)(482.1686, 830.08)(483.1759, 1311.64) 1 482.183 482.183@1.2492583 - 236.1049@1.2512591 1.2512591 (235.0976, 1480.11) 1 236.1049 236.1049@1.2512591 - 450.3331@1.3144028 1.3144028 (449.32556, 3016.755)(450.3292, 2506.47)(451.3332, 824.13)(431.3163, 1150.04) 4 450.3331 450.3331@1.3144028 - 216.1352@1.2555549 1.2555549 (431.263, 1103.29)(215.1286, 1546.425)(197.118, 644.82) 4 216.1352 216.1352@1.2555549 - 166.063@1.3140739 1.3140739 (165.0557, 7559.9297)(166.05661, 986.6775) 5 166.063 166.063@1.3140739 - 381.2863@1.2530752 1.2530752 (380.27954, 1153.8367)(381.2828, 660.38) 3 381.2863 381.2863@1.2530752 - 170.1305@1.2362858 1.2362858 (169.12323, 3510.355)(170.1266, 915.21) 4 170.1305 170.1305@1.2362858 - 735.51@1.2579274 1.2579274 (734.5027, 4686.5547)(735.5062, 2293.25)(736.5127, 2145.09) 2 735.51 735.51@1.2579274 - 466.2766@1.2544178 1.2544178 (465.26944, 4083.767)(466.27225, 1263.8914) 7 466.2766 466.2766@1.2544178 - 780.5405@1.2562608 1.2562608 (779.5332, 1690.56) 1 780.5405 780.5405@1.2562608 - 769.5155@1.257261 1.257261 (768.5069, 2045.28)(769.5106, 1304.27)(750.498, 5962.05)(751.5017, 2449.66)(752.5127, 5950.67)(753.5149, 3022.33)(754.5139, 1227.1) 1 769.5155 769.5155@1.257261 - 474.1637@1.24949 1.24949 (473.15552, 1901.934)(474.1659, 791.835) 5 474.1637 474.1637@1.24949 - 781.5519@1.257402 1.257402 (780.54333, 2197.98)(781.5477, 1644.88)(762.5343, 3161.34)(763.5373, 2284.94) 2 781.5519 781.5519@1.257402 - 431.3194@1.2495071 1.2495071 (430.31586, 1488.7441) 7 431.3194 431.3194@1.2495071 - 456.2467@1.2562677 1.2562677 (455.2408, 3743.1682)(456.24298, 1101.644)(457.23804, 1565.4067)(437.22668, 2372.2634)(438.2156, 1548.01) 6 456.2467 456.2467@1.2562677 - 252.1361@1.2575737 1.2575737 (251.12927, 4030.0984)(252.13249, 964.2183) 6 252.1361 252.1361@1.2575737 - 498.3554@1.2592617 1.2592617 (497.3482, 2999.72)(498.3501, 1217.75)(499.3365, 1844.92) 1 498.3554 498.3554@1.2592617 - 268.1665@1.2274418 1.2274418 (267.15875, 1634.5476) 4 268.1665 268.1665@1.2274418 - 374.1496@1.2632631 1.2632631 (373.1424, 1219.0) 1 374.1496 374.1496@1.2632631 - 311.1712@1.2716354 1.2716354 (310.16403, 2218.8699) 7 311.1712 311.1712@1.2716354 - 632.4834@1.2662642 1.2662642 (631.4761, 1339.13)(632.4794, 951.93) 1 632.4834 632.4834@1.2662642 - 432.3221@1.2403295 1.2403295 (431.31583, 3053.8125)(432.31766, 1499.865) 4 432.3221 432.3221@1.2403295 - 332.247@1.3244373 1.3244373 (331.2394, 1893.9767) 3 332.247 332.247@1.3244373 - 393.2349@1.3181145 1.3181145 (392.22723, 2062.078)(393.22937, 693.43335) 5 393.2349 393.2349@1.3181145 - 262.1413@1.3392109 1.3392109 (261.13425, 2687.53)(262.13867, 936.9)(243.12369, 1129.285) 11 262.1413 262.1413@1.3392109 - 152.1197@1.3491409 1.3491409 (151.1123, 1934.01) 2 152.1197 152.1197@1.3491409 - 376.1751@1.390308 1.390308 (375.1678, 3946.12)(376.1719, 737.32)(377.1561, 626.66) 1 376.1751 376.1751@1.390308 - 735.5101@1.452231 1.452231 (734.5029, 1690.67)(735.5067, 1020.19) 2 735.5101 735.5101@1.452231 - 248.1258@1.3939091 1.3939091 (247.11845, 2610.185) 2 248.1258 248.1258@1.3939091 - 104.0864@1.4281579 1.4281579 (103.078636, 1297.7867) 3 104.0864 104.0864@1.4281579 - 448.3186@1.4313234 1.4313234 (447.3113, 3377.11) 1 448.3186 448.3186@1.4313234 - 530.8375@1.4575728 1.4575728 (529.8307, 2258.8481)(530.8418, 797.7233)(531.82947, 1070.3679) 10 530.8375 530.8375@1.4575728 - C6 H5 O4 1.4726908 [ C6 H5 O4, mfg=61.56, overall=61.56 ] (140.01028, 4230.44)(141.02007, 629.578) 21 141.0175 C6 H5 O4 - 314.2451@1.4873451 1.4873451 (313.2378, 4012.49) 1 314.2451 314.2451@1.4873451 - 286.9846@1.4975079 1.4975079 (285.9782, 1168.73) 2 286.9846 286.9846@1.4975079 - 314.0983@1.4983495 1.4983495 (313.091, 1681.35) 1 314.0983 314.0983@1.4983495 - 358.0618@1.4993498 1.4993498 (357.0545, 1242.73) 1 358.0618 358.0618@1.4993498 - 504.2204@1.5253602 1.5253602 (503.2131, 1753.47) 1 504.2204 504.2204@1.5253602 - 266.1128@1.5442808 1.5442808 (265.10574, 1967.48) 2 266.1128 266.1128@1.5442808 - 229.0448@1.5465035 1.5465035 (228.03743, 16166.874)(229.0401, 1570.8566) 3 229.0448 229.0448@1.5465035 - 172.0348@1.5658864 1.5658864 (171.02771, 3253.041)(172.0312, 569.81) 16 172.0348 172.0348@1.5658864 - 288.0432@1.5678983 1.5678983 (287.0362, 1310.565) 2 288.0432 288.0432@1.5678983 - 104.0856@1.5664237 1.5664237 (103.078445, 1615.245) 2 104.0856 104.0856@1.5664237 - 385.097@1.5683779 1.5683779 (384.0897, 1606.42) 1 385.097 385.097@1.5683779 - 323.9672@1.5824542 1.5824542 (322.9599, 6132.484)(323.95905, 2027.74) 5 323.9672 323.9672@1.5824542 - 413.0855@1.5713791 1.5713791 (412.0782, 2228.58) 1 413.0855 413.0855@1.5713791 - 113.0226@1.5815054 1.5815054 (112.01525, 3131.0967) 19 113.0226 113.0226@1.5815054 - 322.0161@1.5868889 1.5868889 (321.00903, 1508.29) 4 322.0161 322.0161@1.5868889 - 452.3136@1.585385 1.585385 (451.3063, 1754.31) 1 452.3136 452.3136@1.585385 - 554.2652@1.5869483 1.5869483 (553.25824, 2047.5309)(554.2596, 971.17334) 11 554.2652 554.2652@1.5869483 - 1147.5667@1.5850905 1.5850905 (1146.5592, 1882.3141)(1147.5614, 1255.4615)(1148.5627, 754.2629) 12 1147.5667 1147.5667@1.5850905 - Daimuron 1.5967797 C18427 Daimuron [ C17 H20 N2 O, mfg=47.37, db=59.26, overall=53.32, CAS ID=42609-52-9, KEGG ID=C18427, METLIN ID=72235 ] 42609-52-9 (303.12723, 2494.82)(304.13037, 688.4725) 13 304.1343 Daimuron - 738.5288@1.5590962 1.5590962 (737.5217, 9001.964)(738.5225, 2727.1401)(739.5242, 1155.63) 3 738.5288 738.5288@1.5590962 - 270.0204@1.6448612 1.6448612 (269.01263, 2037.825)(270.0143, 795.63) 2 270.0204 270.0204@1.6448612 - 184.0406@1.6414088 1.6414088 (183.0333, 3264.83)(184.0331, 666.35)(185.0314, 3271.1) 1 184.0406 184.0406@1.6414088 - 448.3184@1.6434096 1.6434096 (447.3111, 1966.48)(448.3137, 731.04) 1 448.3184 448.3184@1.6434096 - 822.5034@1.5619926 1.5619926 (821.4954, 1483.4572)(822.49927, 975.47675) 7 822.5034 822.5034@1.5619926 - C24 H14 O 1.650235 [ C24 H14 O, mfg=65.28, overall=65.28 ] (317.0987, 2195.693)(318.1002, 783.91) 13 318.1058 C24 H14 O - 398.1693@1.6484616 1.6484616 (397.16156, 2833.46)(398.1652, 774.905) 2 398.1693 398.1693@1.6484616 - 313.0913@1.6540749 1.6540749 (312.0837, 1575.7625) 8 313.0913 313.0913@1.6540749 - 318.1681@1.6534139 1.6534139 (317.1609, 1314.99) 1 318.1681 318.1681@1.6534139 - 229.045@1.6544144 1.6544144 (228.0377, 6440.32) 1 229.045 229.045@1.6544144 - 88.0525@1.6714218 1.6714218 (87.0453, 7457.59) 1 88.0525 88.0525@1.6714218 - 751.5074@1.703436 1.703436 (750.5001, 1462.25) 1 751.5074 751.5074@1.703436 - 112.0272@1.7033894 1.7033894 (111.02004, 4414.641)(112.01634, 964.57404)(113.02485, 1066.8049) 10 112.0272 112.0272@1.7033894 - 112.089@1.7154415 1.7154415 (111.0817, 1761.72) 1 112.089 112.089@1.7154415 - 323.9961@1.7142737 1.7142737 (322.989, 2962.2139)(323.99213, 683.14)(324.98657, 2547.832) 8 323.9961 323.9961@1.7142737 - 402.1064@1.7174423 1.7174423 (401.0992, 1574.36) 1 402.1064 402.1064@1.7174423 - 174.0888@1.7174423 1.7174423 (173.0805, 670.58)(155.0713, 2421.79) 1 174.0888 174.0888@1.7174423 - 118.0418@1.7172154 1.7172154 (117.03446, 3961.3499)(118.0379, 710.02) 3 118.0418 118.0418@1.7172154 - 288.0238@1.7255807 1.7255807 (322.9905, 2325.68)(287.0167, 3887.7512)(288.019, 991.97)(289.0165, 774.28) 6 288.0238 288.0238@1.7255807 - 159.0897@1.7691984 1.7691984 (158.0824, 1239.985) 2 159.0897 159.0897@1.7691984 - 446.303@1.7923546 1.7923546 (445.29526, 3204.6465)(446.29807, 1074.2599) 3 446.303 446.303@1.7923546 - 763.5412@1.8264776 1.8264776 (762.5338, 3166.324)(763.537, 1852.1274)(764.5476, 3339.14) 5 763.5412 763.5412@1.8264776 - 805.5127@1.8293629 1.8293629 (804.5054, 1735.1266)(805.5096, 966.88007) 3 805.5127 805.5127@1.8293629 - 878.453@1.8366182 1.8366182 (877.4452, 1497.0441)(878.44836, 1064.4175)(879.45276, 1424.2949)(880.4601, 321.22) 5 878.453 878.453@1.8366182 - 751.5402@1.845677 1.845677 (750.53394, 1816.5232)(751.53656, 1176.0651)(752.5361, 1049.2) 9 751.5402 751.5402@1.845677 - 877.5338@1.8504168 1.8504168 (876.527, 1645.39)(877.52997, 963.08997) 2 877.5338 877.5338@1.8504168 - 805.5132@1.8539797 1.8539797 (804.50604, 2065.9019)(805.5098, 1198.8981) 5 805.5132 805.5132@1.8539797 - 226.0313@1.8682995 1.8682995 (225.0243, 3267.155)(207.0151, 626.0) 6 226.0313 226.0313@1.8682995 - 735.5102@1.8465283 1.8465283 (734.5027, 2347.0364)(735.50525, 1329.63) 8 735.5102 735.5102@1.8465283 - 217.9987@1.8871447 1.8871447 (216.9925, 1539.9967) 3 217.9987 217.9987@1.8871447 - 795.4844@1.855907 1.855907 (794.4771, 1780.235) 2 795.4844 795.4844@1.855907 - 226.0317@1.8903476 1.8903476 (225.0242, 3533.1255)(226.0275, 654.36) 17 226.0317 226.0317@1.8903476 - 128.0472@1.9636556 1.9636556 (127.040054, 2742.395) 2 128.0472 128.0472@1.9636556 - 146.0942@1.9735663 1.9735663 (145.0869, 2295.74) 1 146.0942 146.0942@1.9735663 - 226.1201@1.9834046 1.9834046 (225.11336, 2904.6067)(226.1164, 806.08) 3 226.1201 226.1201@1.9834046 - 174.0171@2.0113401 2.0113401 (208.987, 1931.855)(173.00876, 1460.855) 2 174.0171 174.0171@2.0113401 - 240.0486@2.0457041 2.0457041 (239.04173, 3070.045)(221.0296, 7839.27) 4 240.0486 240.0486@2.0457041 - 211.9916@2.0155883 2.0155883 (210.9843, 909.39) 1 211.9916 211.9916@2.0155883 - 279.114@2.022592 2.022592 (278.1067, 848.39) 1 279.114 279.114@2.022592 - 446.2179@2.022592 2.022592 (445.2107, 1409.55) 1 446.2179 446.2179@2.022592 - 500.2046@2.0221825 2.0221825 (499.19794, 1713.855) 2 500.2046 500.2046@2.0221825 - 291.0661@2.1134598 2.1134598 (290.0601, 2561.6958) 5 291.0661 291.0661@2.1134598 - 302.9408@2.1138144 2.1138144 (301.93295, 2174.9346) 9 302.9408 302.9408@2.1138144 - 184.0732@2.1206992 2.1206992 (183.0659, 1736.3966)(165.0553, 1512.07) 6 184.0732 184.0732@2.1206992 - 398.2323@2.119066 2.119066 (433.2021, 1281.15)(397.22626, 1849.9043)(398.22244, 814.18994)(379.21283, 812.07495) 7 398.2323 398.2323@2.119066 - 390.9529@2.113723 2.113723 (389.9464, 1220.4) 3 390.9529 390.9529@2.113723 - 209.0697@2.120505 2.120505 (208.0645, 1354.8381)(190.05121, 3133.63)(191.0569, 706.54) 5 209.0697 209.0697@2.120505 - 311.9796@2.1176434 2.1176434 (310.9723, 2399.37) 1 311.9796 311.9796@2.1176434 - 100.0161@2.1203709 2.1203709 (99.008766, 9992.49)(100.011154, 1155.1375) 4 100.0161 100.0161@2.1203709 - 322.0164@2.118644 2.118644 (321.0091, 1542.82) 1 322.0164 322.0164@2.118644 - 332.9871@2.118644 2.118644 (331.9798, 1249.45) 1 332.9871 332.9871@2.118644 - 188.0663@2.119418 2.119418 (375.1314, 975.92)(187.0589, 4843.1865)(188.06036, 1814.04)(189.058, 2679.245)(169.0517, 736.83) 6 188.0663 188.0663@2.119418 - 217.0472@2.117531 2.117531 (216.04114, 9479.573) 3 217.0472 217.0472@2.117531 - 294.0761@2.1333146 2.1333146 (293.07074, 1438.12) 2 294.0761 294.0761@2.1333146 - 229.0884@2.118644 2.118644 (228.0811, 1960.36) 1 229.0884 229.0884@2.118644 - 146.0938@2.1200068 2.1200068 (145.08644, 2108.9417)(146.09045, 647.815)(127.0764, 3483.7349) 11 146.0938 146.0938@2.1200068 - 307.0861@2.118644 2.118644 (306.0788, 1934.04) 1 307.0861 307.0861@2.118644 - 280.0267@2.1196444 2.1196444 (279.0194, 1882.3) 1 280.0267 280.0267@2.1196444 - 269.9662@2.116593 2.116593 (268.95813, 1914.278) 5 269.9662 269.9662@2.116593 - 187.0694@2.118872 2.118872 (373.12946, 857.99)(186.06274, 2383.1768) 3 187.0694 187.0694@2.118872 - 338.2@2.1206448 2.1206448 (337.1927, 2242.67)(338.1967, 992.96) 1 338.2 338.2@2.1206448 - 338.0817@2.1206448 2.1206448 (337.0744, 1508.49) 1 338.0817 338.0817@2.1206448 - 382.1969@2.1198642 2.1198642 (381.18896, 1608.4066) 3 382.1969 382.1969@2.1198642 - 7-keto-stearic acid 2.1188977 7-keto-stearic acid [ C18 H34 O3, mfg=79.69, db=79.63, overall=79.66, Lipid ID=LMFA01060064, METLIN ID=35758 ] (297.24252, 3746.4016)(298.2455, 848.95337) 6 298.2502 7-keto-stearic acid - LMFA01060064 344.0187@2.137025 2.137025 (343.01355, 1616.9249)(344.01, 1160.98)(345.0119, 2949.4)(324.9984, 1182.49) 6 344.0187 344.0187@2.137025 - 116.0277@2.1194925 2.1194925 (115.02025, 41784.45) 2 116.0277 116.0277@2.1194925 - 368.0213@2.1216457 2.1216457 (367.014, 1678.99) 1 368.0213 368.0213@2.1216457 - 284.1492@2.1205592 2.1205592 (319.11945, 3950.445)(283.13785, 1781.5286)(284.1499, 684.4) 8 284.1492 284.1492@2.1205592 - 251.0268@2.1216457 2.1216457 (250.0195, 1693.28) 1 251.0268 251.0268@2.1216457 - 400.0639@2.1216457 2.1216457 (399.0566, 1717.38) 1 400.0639 400.0639@2.1216457 - 278.9279@2.1216457 2.1216457 (277.9207, 1181.94) 1 278.9279 278.9279@2.1216457 - 116.0112@2.1207995 2.1207995 (115.003784, 29848.844)(116.00726, 1675.774) 5 116.0112 116.0112@2.1207995 - 442.2584@2.1223664 2.1223664 (441.25235, 1197.6466) 3 442.2584 442.2584@2.1223664 - 316.1175@2.1275234 2.1275234 (315.10965, 1870.845) 2 316.1175 316.1175@2.1275234 - 296.2349@2.1180482 2.1180482 (295.22717, 1948.65) 2 296.2349 296.2349@2.1180482 - 337.0482@2.1483831 2.1483831 (372.0159, 839.43)(336.04138, 1097.0801) 2 337.0482 337.0482@2.1483831 - ?-Hydroxyisovaleric acid 2.1252458 ?-Hydroxyisovaleric acid [ C5 H10 O3, mfg=85.80, db=85.80, overall=85.80, CAS ID=625-08-1, Lipid ID=LMFA01050396, HMP ID=HMDB00754, METLIN ID=3792 ] 625-08-1 (271.09576, 957.52405)(117.055695, 20342.047)(118.05948, 1584.738) 18 118.0629 ?-Hydroxyisovaleric acid HMDB00754 - LMFA01050396 364.0992@2.1266482 2.1266482 (363.0919, 2680.26) 1 364.0992 364.0992@2.1266482 - 365.096@2.125411 2.125411 (400.0634, 1005.52)(364.08948, 2796.4578) 4 365.096 365.096@2.125411 - 322.0863@2.1220882 2.1220882 (321.07956, 2538.0525) 4 322.0863 322.0863@2.1220882 - 390.0264@2.14354 2.14354 (389.01953, 1019.14795)(371.00903, 2626.5051)(372.01074, 1009.04504)(373.0031, 1105.395) 5 390.0264 390.0264@2.14354 - 391.0932@2.1297815 2.1297815 (390.08813, 2224.5698) 2 391.0932 391.0932@2.1297815 - 432.1112@2.1326516 2.1326516 (431.104, 1496.56)(432.106, 833.67) 1 432.1112 432.1112@2.1326516 - 304.9968@2.137246 2.137246 (303.99017, 3974.5298) 2 304.9968 304.9968@2.137246 - 305.0951@2.1496625 2.1496625 (304.0883, 2558.8875)(286.0796, 629.7) 4 305.0951 305.0951@2.1496625 - 375.1016@2.1416569 2.1416569 (374.0943, 1552.08) 1 375.1016 375.1016@2.1416569 - 266.9271@2.1435144 2.1435144 (265.91977, 2302.27) 3 266.9271 266.9271@2.1435144 - 404.1273@2.1509209 2.1509209 (439.09384, 1092.0734)(403.12073, 2091.558) 5 404.1273 404.1273@2.1509209 - 480.1824@2.1510658 2.1510658 (479.17563, 1992.322)(480.17944, 854.415)(461.16492, 1168.61) 10 480.1824 480.1824@2.1510658 - 334.1248@2.1514406 2.1514406 (333.11746, 5803.97) 10 334.1248 334.1248@2.1514406 - 368.1237@2.1538167 2.1538167 (367.11655, 2551.8374)(368.1208, 1013.4)(369.1266, 2388.57)(370.1287, 310.9) 4 368.1237 368.1237@2.1538167 - His-Phe-OH 2.1580293 His-Phe-OH [ C21 H20 N4 O6, mfg=43.57, db=23.37, overall=33.47, METLIN ID=65016 ] (423.1297, 2217.2766)(424.1475, 1233.9199)(405.11917, 1769.5234) 15 424.1363 His-Phe-OH - 476.0734@2.1581204 2.1581204 (475.066, 5701.761)(476.06732, 2119.4023)(477.06442, 2232.8442) 19 476.0734 476.0734@2.1581204 - 330.1592@2.151921 2.151921 (329.15256, 2799.3335)(330.15817, 945.5586)(331.1457, 2376.044) 14 330.1592 330.1592@2.151921 - 338.0458@2.1478212 2.1478212 (373.0181, 569.06)(337.03873, 1749.6522)(338.03568, 906.3467) 13 338.0458 338.0458@2.1478212 - 261.0898@2.1685205 2.1685205 (260.0824, 3103.5552) 2 261.0898 261.0898@2.1685205 - 95.9324@2.1902034 2.1902034 (94.925186, 4729.0195) 10 95.9324 95.9324@2.1902034 - 781.5522@2.1670382 2.1670382 (780.544, 2691.6333)(781.5476, 1674.4551)(782.5493, 866.55) 3 781.5522 781.5522@2.1670382 - 392.0939@2.1726742 2.1726742 (391.0866, 1041.76) 1 392.0939 392.0939@2.1726742 - 264.0423@2.1819048 2.1819048 (263.03522, 5803.22)(264.0444, 1237.69)(265.0399, 1230.33) 2 264.0423 264.0423@2.1819048 - 222.8591@2.190218 2.190218 (221.85196, 1729.135)(222.8534, 631.34)(223.8488, 1943.71) 2 222.8591 222.8591@2.190218 - 320.0886@2.1918893 2.1918893 (319.08105, 1987.7673) 4 320.0886 320.0886@2.1918893 - 249.0326@2.2220745 2.2220745 (248.02528, 4328.761)(230.015, 825.39) 12 249.0326 249.0326@2.2220745 - 244.108@2.189845 2.189845 (523.1826, 702.53)(243.1032, 4771.7603)(244.1042, 1479.52)(245.1037, 1158.11) 3 244.108 244.108@2.189845 - 333.0157@2.2983606 2.2983606 (332.00986, 1438.0865) 3 333.0157 333.0157@2.2983606 - 309.0544@2.2597249 2.2597249 (308.0471, 2352.63) 1 309.0544 309.0544@2.2597249 - 188.0677@2.2777352 2.2777352 (187.0604, 2888.43) 1 188.0677 188.0677@2.2777352 - 403.0217@2.3153937 2.3153937 (402.0144, 1763.6367) 3 403.0217 403.0217@2.3153937 - 280.0598@2.3167589 2.3167589 (279.0525, 1435.24) 1 280.0598 280.0598@2.3167589 - 365.9835@2.3177593 2.3177593 (364.9762, 967.91) 1 365.9835 365.9835@2.3177593 - 337.991@2.3099766 2.3099766 (336.98373, 1801.2167) 3 337.991 337.991@2.3099766 - 755.5252@2.333769 2.333769 (754.5179, 1544.97)(755.5189, 714.84) 1 755.5252 755.5252@2.333769 - 187.0152@2.3426664 2.3426664 (373.02206, 1076.41)(186.00854, 1446.5468) 3 187.0152 187.0152@2.3426664 - 232.0743@2.3387723 2.3387723 (231.067, 8258.52)(232.0702, 1346.75)(233.0657, 781.26) 1 232.0743 232.0743@2.3387723 - 474.0235@2.3746722 2.3746722 (473.01706, 1177.0449) 2 474.0235 474.0235@2.3746722 - 106.0254@2.3757951 2.3757951 (105.0181, 908.22) 1 106.0254 106.0254@2.3757951 - 259.0184@2.3779783 2.3779783 (258.01105, 1726.846) 5 259.0184 259.0184@2.3779783 - 476.0174@2.4078152 2.4078152 (475.0101, 800.04) 1 476.0174 476.0174@2.4078152 - 221.9813@2.3958964 2.3958964 (220.97456, 1008.4267) 3 221.9813 221.9813@2.3958964 - 276.0281@2.442069 2.442069 (275.02002, 1247.48)(276.0204, 267.69) 2 276.0281 276.0281@2.442069 - 234.0166@2.454927 2.454927 (233.00931, 5634.38)(234.0149, 714.005)(235.0114, 836.0) 2 234.0166 234.0166@2.454927 - 1414.2863@2.4398353 2.4398353 (1413.2789, 873.78) 1 1414.2863 1414.2863@2.4398353 - 293.984@2.4592903 2.4592903 (292.97644, 2899.68)(293.9816, 790.94) 2 293.984 293.984@2.4592903 - 1426.0402@2.4459505 2.4459505 (1425.0322, 784.855)(1426.0337, 669.545)(1427.0281, 833.245)(1428.0194, 395.26) 4 1426.0402 1426.0402@2.4459505 - 293.984@2.4998744 2.4998744 (292.9767, 2891.41)(293.9824, 894.19) 1 293.984 293.984@2.4998744 - 234.0171@2.4937668 2.4937668 (233.00975, 4536.49) 2 234.0171 234.0171@2.4937668 - 245.108@2.5172794 2.5172794 (244.1004, 1937.5413) 8 245.108 245.108@2.5172794 - 232.0377@2.5293891 2.5293891 (231.03053, 3939.0466) 3 232.0377 232.0377@2.5293891 - 215.0851@2.5124612 2.5124612 (214.07721, 2047.1733) 3 215.0851 215.0851@2.5124612 - 190.0292@2.5731556 2.5731556 (189.02193, 2148.7302)(190.0231, 590.84) 3 190.0292 190.0292@2.5731556 - 204.0997@2.5449677 2.5449677 (203.09256, 1494.8201) 2 204.0997 204.0997@2.5449677 - 338.029@2.6069458 2.6069458 (337.0217, 1461.96) 1 338.029 338.029@2.6069458 - 382.0545@2.6423037 2.6423037 (381.04755, 2546.869)(382.0495, 595.45496) 8 382.0545 382.0545@2.6423037 - 751.5057@2.6739924 2.6739924 (750.4984, 824.33)(751.5012, 646.05) 1 751.5057 751.5057@2.6739924 - 785.5105@2.6739924 2.6739924 (784.5032, 1571.12) 1 785.5105 785.5105@2.6739924 - 767.5333@2.6739924 2.6739924 (766.5261, 938.99) 1 767.5333 767.5333@2.6739924 - 739.5042@2.6739924 2.6739924 (738.4969, 1868.02) 1 739.5042 739.5042@2.6739924 - 725.489@2.6769946 2.6769946 (724.4817, 2269.59)(725.4851, 964.92) 1 725.489 725.489@2.6769946 - 188.0495@2.7221985 2.7221985 (187.0423, 480286.78)(188.04584, 34094.97)(189.04666, 8831.46)(190.0502, 1518.59) 3 188.0495 188.0495@2.7221985 - 471.0896@2.678025 2.678025 (506.0585, 1524.13)(470.08197, 2741.1099) 5 471.0896 471.0896@2.678025 - 373.0715@2.6956358 2.6956358 (372.0647, 2529.98) 2 373.0715 373.0715@2.6956358 - 374.0689@2.691636 2.691636 (373.0617, 8346.585)(374.06424, 1540.51)(375.0628, 1140.14) 2 374.0689 374.0689@2.691636 - 375.1006@2.6769998 2.6769998 (374.09393, 1554.39) 2 375.1006 375.1006@2.6769998 - 426.0711@2.7080164 2.7080164 (425.0639, 4100.24) 1 426.0711 426.0711@2.7080164 - 336.0395@2.7234154 2.7234154 (335.0315, 3460.13)(336.03403, 1078.5468)(337.03027, 1520.64) 3 336.0395 336.0395@2.7234154 - 660.1362@2.7140207 2.7140207 (659.1289, 1017.51) 1 660.1362 660.1362@2.7140207 - 1011.0337@2.7140207 2.7140207 (1010.0264, 16135.2)(1011.0288, 4041.3)(1012.0312, 1270.5) 1 1011.0337 1011.0337@2.7140207 - 653.1825@2.717023 2.717023 (652.1752, 1160.13) 1 653.1825 653.1825@2.717023 - 296.0919@2.794433 2.794433 (295.0846, 3863.145)(296.088, 1038.08) 2 296.0919 296.0919@2.794433 - 457.1473@2.7672637 2.7672637 (456.14026, 5383.4233) 3 457.1473 457.1473@2.7672637 - 458.1442@2.7887213 2.7887213 (457.13696, 18826.436)(458.14044, 4027.7476)(459.1423, 1855.2) 4 458.1442 458.1442@2.7887213 - Urocanic acid 2.7396026 C00785 Urocanic acid [ C6 H6 N2 O2, mfg=81.74, db=81.74, overall=81.74, CAS ID=104-98-3, KEGG ID=C00785, HMP ID=HMDB00301, METLIN ID=298 ] 104-98-3 (137.03569, 9844.103)(138.03911, 1109.5133) 17 138.0432 Urocanic acid HMDB00301 - 246.0507@2.7273328 2.7273328 (245.04391, 2345.5474)(246.045, 600.8)(247.0414, 1603.46) 8 246.0507 246.0507@2.7273328 - 314.0947@2.7490456 2.7490456 (313.0875, 1750.26) 1 314.0947 314.0947@2.7490456 - 486.0246@2.775883 2.775883 (485.01685, 1959.7499)(486.00577, 787.57666)(487.00256, 1342.64) 4 486.0246 486.0246@2.775883 - 335.0066@2.7620146 2.7620146 (333.99973, 4406.763)(335.00186, 1100.85)(336.0013, 648.5) 6 335.0066 335.0066@2.7620146 - 492.2391@2.7507963 2.7507963 (491.23196, 3114.72)(492.23468, 1008.375) 3 492.2391 492.2391@2.7507963 - 312.0509@2.7717323 2.7717323 (311.04428, 1624.9434)(293.033, 8415.505)(294.03528, 1291.1951)(295.0318, 947.08) 6 312.0509 312.0509@2.7717323 - 242.0368@2.7979891 2.7979891 (241.02957, 7317.3037)(242.03426, 1392.3824)(243.02705, 3025.2815) 9 242.0368 242.0368@2.7979891 - 344.8997@2.7955515 2.7955515 (343.89224, 1599.02) 3 344.8997 344.8997@2.7955515 - 316.1521@2.800083 2.800083 (315.1448, 1681.92) 1 316.1521 316.1521@2.800083 - 274.9859@2.7688942 2.7688942 (309.9547, 860.25)(273.97916, 3626.127)(274.9829, 943.63) 3 274.9859 274.9859@2.7688942 - 716.287@2.8167753 2.8167753 (715.27924, 970.95337) 3 716.287 716.287@2.8167753 - 280.99@2.8258083 2.8258083 (279.98306, 2661.7166)(280.98358, 1078.28) 3 280.99 280.99@2.8258083 - 60.021@2.8916209 2.8916209 (59.013832, 17744.87)(60.017166, 716.2166) 11 60.021 60.021@2.8916209 - 278.0812@2.8473778 2.8473778 (591.1309, 1140.26)(555.1548, 26621.242)(556.1591, 7214.775)(557.1603, 1969.64)(558.1627, 0.0)(277.07404, 118747.52)(278.07748, 12107.924)(279.07874, 3295.6375)(280.082, 435.45) 5 278.0812 278.0812@2.8473778 - 555.1653@2.8066041 2.8066041 (590.1354, 754.36)(554.15784, 11164.1045) 9 555.1653 555.1653@2.8066041 - 548.1761@2.8592176 2.8592176 (547.1686, 27010.146)(548.17175, 5917.6367)(549.1735, 1628.82) 3 548.1761 548.1761@2.8592176 - 578.1439@2.8833933 2.8833933 (613.1138, 1682.5099)(614.11615, 769.365)(615.11084, 743.625)(577.1366, 2026.2509)(578.1415, 898.59) 9 578.1439 578.1439@2.8833933 - 563.1514@2.8511963 2.8511963 (562.14386, 2144.27) 3 563.1514 563.1514@2.8511963 - 695.3066@2.8406005 2.8406005 (694.2998, 1170.7775) 4 695.3066 695.3066@2.8406005 - 577.1473@2.881329 2.881329 (612.1179, 1319.425)(576.1393, 1402.2019) 5 577.1473 577.1473@2.881329 - 335.0071@2.8370168 2.8370168 (333.9997, 4703.5527)(335.00146, 1048.8926) 4 335.0071 335.0071@2.8370168 - 478.2228@2.8785293 2.8785293 (477.2163, 1367.616) 5 478.2228 478.2228@2.8785293 - 265.0799@2.8882847 2.8882847 (264.07333, 1196.6566) 3 265.0799 265.0799@2.8882847 - 550.1807@2.888312 2.888312 (549.17334, 1556.2367) 3 550.1807 550.1807@2.888312 - 335.0069@2.8957224 2.8957224 (333.9997, 6458.97)(335.0023, 1517.31) 2 335.0069 335.0069@2.8957224 - 716.2874@2.9389787 2.9389787 (715.27936, 1116.165) 2 716.2874 716.2874@2.9389787 - 308.0917@2.9211628 2.9211628 (307.08487, 2431.3967)(308.0867, 550.0) 3 308.0917 308.0917@2.9211628 - 270.0953@2.9243329 2.9243329 (269.0881, 188763.64)(270.09137, 20424.39)(271.0929, 3989.34)(272.0955, 368.12) 3 270.0953 270.0953@2.9243329 - 541.9884@2.9191709 2.9191709 (540.9807, 1176.6733)(541.9815, 793.1099)(542.97876, 1189.9475) 9 541.9884 541.9884@2.9191709 - 694.3037@2.929082 2.929082 (693.29675, 2140.1836)(694.3, 860.9322) 11 694.3037 694.3037@2.929082 - 556.1619@2.963721 2.963721 (591.13116, 1213.5034)(592.1328, 785.61)(555.15497, 9850.02)(556.1587, 2216.5989)(557.16003, 755.49) 8 556.1619 556.1619@2.963721 - 335.0068@2.9713757 2.9713757 (333.99957, 5968.5557)(335.0015, 1640.5585)(336.00125, 825.93506) 7 335.0068 335.0068@2.9713757 - 483.1441@2.9918928 2.9918928 (482.13666, 1594.9524)(464.12598, 3939.1335) 4 483.1441 483.1441@2.9918928 - 366.0961@2.999235 2.999235 (365.0888, 1560.52) 1 366.0961 366.0961@2.999235 - 284.0753@3.0828888 3.0828888 (283.0675, 3128.5032)(284.0678, 1048.91) 3 284.0753 284.0753@3.0828888 - 546.1594@3.0622854 3.0622854 (545.1522, 1529.83) 1 546.1594 546.1594@3.0622854 - 326.039@3.0942755 3.0942755 (325.0319, 7859.8965)(326.0354, 1932.0)(327.0301, 4817.22) 3 326.039 326.039@3.0942755 - 618.0981@3.070292 3.070292 (617.0909, 2506.26) 1 618.0981 618.0981@3.070292 - 594.1187@3.0801077 3.0801077 (593.11176, 5395.675)(594.1151, 1281.4)(595.1102, 1413.77) 2 594.1187 594.1187@3.0801077 - 353.058@3.0950289 3.0950289 (352.05087, 3171.0974)(353.0519, 691.51) 8 353.058 353.058@3.0950289 - 380.0981@3.1097977 3.1097977 (379.08804, 38106.855)(380.0909, 11157.056)(381.09592, 4257.6133)(382.10034, 347.355) 10 380.0981 380.0981@3.1097977 - 812.2282@3.0922348 3.0922348 (847.1979, 1829.2051)(848.19934, 1254.71)(849.2028, 575.03)(811.2213, 1278.765)(812.2234, 657.81) 2 812.2282 812.2282@3.0922348 - 585.0781@3.0944324 3.0944324 (584.0704, 1724.5281)(585.0725, 991.47) 5 585.0781 585.0781@3.0944324 - 543.1503@3.0925488 3.0925488 (542.1432, 2920.595) 4 543.1503 543.1503@3.0925488 - 804.2408@3.091422 3.091422 (803.2338, 2492.91)(804.2354, 1133.115) 3 804.2408 804.2408@3.091422 - 616.2529@3.0924432 3.0924432 (615.2456, 1462.91) 2 616.2529 616.2529@3.0924432 - 834.2105@3.0920799 3.0920799 (833.20233, 2366.26)(834.2049, 909.56006)(835.2085, 569.52) 6 834.2105 834.2105@3.0920799 - 826.2232@3.0923479 3.0923479 (861.19244, 1995.5099)(862.1957, 957.766)(863.19104, 1068.588)(825.2158, 3372.4485)(826.2189, 1381.8514) 7 826.2232 826.2232@3.0923479 - 595.1229@3.1123261 3.1123261 (594.1156, 1718.64) 1 595.1229 595.1229@3.1123261 - 581.2579@3.130341 3.130341 (580.2506, 1006.17) 1 581.2579 581.2579@3.130341 - 608.2875@3.1343443 3.1343443 (607.2802, 1507.05) 1 608.2875 608.2875@3.1343443 - 331.0764@3.1256096 3.1256096 (330.06924, 2821.8484)(331.0733, 785.84) 6 331.0764 331.0764@3.1256096 - 292.8945@3.577641 3.577641 (291.88736, 1666.3488) 8 292.8945 292.8945@3.577641 - 190.0122@3.5783582 3.5783582 (189.00475, 2110.5962) 8 190.0122 190.0122@3.5783582 - 520.1559@3.5264525 3.5264525 (519.1482, 866.20496) 2 520.1559 520.1559@3.5264525 - 444.1894@3.755914 3.755914 (443.1821, 1636.45) 1 444.1894 444.1894@3.755914 - 595.7777@4.645498 4.645498 (594.77094, 2957.616)(595.77466, 816.545)(596.7723, 1604.75) 20 595.7777 595.7777@4.645498 - 591.7821@4.6280165 4.6280165 (590.7758, 1485.3267) 6 591.7821 591.7821@4.6280165 - 684.9107@4.627604 4.627604 (683.9027, 2279.5264)(684.9073, 878.14667)(685.9014, 1739.4498) 14 684.9107 684.9107@4.627604 - 616.7419@4.6376576 4.6376576 (615.73615, 907.44336)(597.72363, 4103.785)(598.72363, 992.91504)(599.72125, 4080.47)(600.72174, 971.215)(601.72034, 1481.465) 3 616.7419 616.7419@4.6376576 - C9 H2 Cl2 N2 O8 S5 4.6388006 [ C9 H2 Cl2 N2 O8 S5, mfg=72.62, overall=72.62 ] (494.77005, 5065.1055)(495.77332, 776.1362)(496.76785, 3101.0115) 21 495.7771 C9 H2 Cl2 N2 O8 S5 - 541.7258@4.641193 4.641193 (540.7184, 3292.2778)(541.71796, 1388.95)(542.71576, 1431.7001) 5 541.7258 541.7258@4.641193 - 1417.3702@4.641502 4.641502 (1416.3628, 2668.7925)(1417.3663, 1043.48)(1418.3615, 4716.1533)(1419.3641, 1276.9313)(1420.3596, 4681.9272)(1421.3633, 1185.97)(1422.3577, 3403.474)(1423.3602, 890.79724)(1424.3561, 1531.95) 12 1417.3702 1417.3702@4.641502 - 1007.5726@4.6431212 4.6431212 (1006.5652, 2861.7341)(1007.56824, 745.42566)(1008.5634, 2344.1885)(1009.565, 450.47668)(1010.5607, 1107.0667) 21 1007.5726 1007.5726@4.6431212 - 564.8016@4.641967 4.641967 (563.79456, 1335.8967) 3 564.8016 564.8016@4.641967 - 525.7907@4.657597 4.657597 (524.78326, 9062.68)(525.78796, 1548.0701)(526.7814, 12482.75)(527.7905, 1420.72)(528.7871, 3853.325) 4 525.7907 525.7907@4.657597 - 377.8781@4.7846904 4.7846904 (376.87125, 1279.0634) 3 377.8781 377.8781@4.7846904 - 406.1083@5.065897 5.065897 (405.10187, 1753.105)(406.1052, 533.18) 2 406.1083 406.1083@5.065897 - 879.5967@5.427694 5.427694 (878.58765, 11452.2)(879.5923, 6548.3623)(880.5979, 4383.76)(860.5641, 12314.16)(861.5679, 5697.42) 6 879.5967 879.5967@5.427694 - 861.5719@5.422871 5.422871 (860.5642, 5882.157)(861.56793, 3171.4749) 4 861.5719 861.5719@5.422871 - 987.5405@5.4474006 5.4474006 (986.5334, 3837.162)(987.53625, 2310.9749)(988.5448, 1626.29)(989.5492, 556.62) 5 987.5405 987.5405@5.4474006 - 868.551@5.44303 5.44303 (867.55, 2168.216)(868.55206, 1298.9033)(869.5575, 867.055) 5 868.551 868.551@5.44303 - 932.5759@5.4406743 5.4406743 (931.56915, 1650.6)(932.5628, 948.62665) 3 932.5759 932.5759@5.4406743 - 839.5763@5.4730864 5.4730864 (838.5691, 1551.22) 1 839.5763 839.5763@5.4730864 - 905.5582@5.4730864 5.4730864 (904.551, 1445.98)(905.553, 1008.01) 1 905.5582 905.5582@5.4730864 - 851.5605@5.5002403 5.5002403 (886.5297, 1155.035)(887.5275, 1004.57)(888.5253, 831.42)(850.5569, 11597.487)(851.5599, 7208.206)(852.5717, 6646.91) 6 851.5605 851.5605@5.5002403 - 831.5287@5.5261683 5.5261683 (830.5215, 1518.83)(831.5284, 660.67) 1 831.5287 831.5287@5.5261683 - 855.5975@5.5174704 5.5174704 (854.5898, 22968.285)(855.59344, 11767.42)(856.5997, 4145.8574)(857.6043, 1211.7208)(858.61017, 269.7) 30 855.5975 855.5975@5.5174704 - 1023.5179@5.526332 5.526332 (1022.50745, 911.215)(1023.5119, 627.865) 2 1023.5179 1023.5179@5.526332 - 852.5689@5.5025587 5.5025587 (851.5591, 10683.735)(852.5719, 16318.44)(853.5769, 6767.23) 2 852.5689 852.5689@5.5025587 - 863.5863@5.488512 5.488512 (862.5836, 1671.475)(863.588, 1070.745)(864.5767, 3013.23)(865.5808, 1349.14)(866.5774, 1126.22)(844.5684, 4741.72)(845.5726, 2224.51)(846.5842, 4445.0) 2 863.5863 863.5863@5.488512 - 830.5851@5.528788 5.528788 (829.5778, 19538.705)(830.5881, 3361.5)(831.5913, 2284.26) 7 830.5851 830.5851@5.528788 - 361.2463@5.5410995 5.5410995 (360.23883, 12822.306)(361.24207, 3362.71)(362.2437, 1915.7) 8 361.2463 361.2463@5.5410995 - 237.0286@5.5537844 5.5537844 (236.02121, 2198.59) 2 237.0286 237.0286@5.5537844 - 951.5662@5.541022 5.541022 (950.5583, 1881.4924)(951.5626, 959.96)(952.5681, 687.71) 4 951.5662 951.5662@5.541022 - 885.5573@5.547374 5.547374 (884.5553, 1656.165)(885.5463, 1399.69)(886.54, 1904.97)(866.5386, 2334.69)(867.5418, 1147.93) 2 885.5573 885.5573@5.547374 - 287.9839@5.579567 5.579567 (286.97787, 1345.2201) 3 287.9839 287.9839@5.579567 - 544.022@5.5794673 5.5794673 (543.0144, 1926.65) 5 544.022 544.022@5.5794673 - 522.0394@5.581978 5.581978 (1043.0715, 951.95496)(521.0326, 1975.1227)(522.0338, 675.01)(523.0284, 665.98) 11 522.0394 522.0394@5.581978 - 486.9933@5.585234 5.585234 (485.9864, 1414.3524) 4 486.9933 486.9933@5.585234 - 554.9822@5.585261 5.585261 (553.9749, 1602.72) 1 554.9822 554.9822@5.585261 - 803.5665@5.6042905 5.6042905 (802.5593, 79371.14)(803.5627, 39682.33) 1 803.5665 803.5665@5.6042905 - 777.5507@5.644354 5.644354 (776.5434, 1834.33)(777.5479, 902.45) 1 777.5507 777.5507@5.644354 - 804.57@5.6543703 5.6543703 (803.5628, 21709.55)(804.5742, 23470.71) 1 804.57 804.57@5.6543703 - 847.5914@5.5479355 5.5479355 (846.5841, 3339.6243)(847.58813, 1693.3933)(848.5908, 914.658)(828.57446, 31727.297)(829.5779, 16033.015) 15 847.5914 847.5914@5.5479355 - 1451.4104@5.8333178 5.8333178 (1450.4039, 1218.9601) 5 1451.4104 1451.4104@5.8333178 - 1338.4312@5.8176346 5.8176346 (1337.424, 1101.28) 1 1338.4312 1338.4312@5.8176346 - 1372.2576@5.8206396 5.8206396 (1371.2502, 987.74) 1 1372.2576 1372.2576@5.8206396 - 1428.7465@5.8206396 5.8206396 (1427.7391, 1016.94) 1 1428.7465 1428.7465@5.8206396 - 1632.3737@5.8205843 5.8205843 (1631.3667, 1017.4874) 4 1632.3737 1632.3737@5.8205843 - 1337.7633@5.844074 5.844074 (1336.756, 3590.4827)(1337.7609, 1090.9999) 4 1337.7633 1337.7633@5.844074 - 1455.7467@5.823354 5.823354 (1454.7368, 1240.0249) 2 1455.7467 1455.7467@5.823354 - 115.9563@5.8449554 5.8449554 (114.9493, 1743.2933) 9 115.9563 115.9563@5.8449554 - 879.5819@5.82249 5.82249 (878.5744, 4940.38)(879.57794, 2622.6768)(880.58496, 1524.145) 3 879.5819 879.5819@5.82249 - 978.7713@5.827951 5.827951 (977.76544, 1086.1)(978.7698, 801.11) 2 978.7713 978.7713@5.827951 - 809.505@5.8266296 5.8266296 (808.49884, 2192.9434)(809.5003, 949.81665)(810.4908, 678.25) 3 809.505 809.505@5.8266296 - 1405.7509@5.834437 5.834437 (1404.7429, 3441.13)(1405.7456, 1014.2525) 4 1405.7509 1405.7509@5.834437 - 1209.3016@5.8286524 5.8286524 (1208.2943, 810.23) 1 1209.3016 1209.3016@5.8286524 - 731.4714@5.830467 5.830467 (730.4612, 1719.0468)(731.46655, 1041.16)(732.45917, 837.9033) 3 731.4714 731.4714@5.830467 - 1587.3867@5.827618 5.827618 (1586.3785, 1013.44995) 2 1587.3867 1587.3867@5.827618 - 913.5307@5.847947 5.847947 (912.52435, 1893.715)(913.5277, 1237.3625)(914.53827, 2918.1902)(915.5426, 2383.41)(916.5519, 3790.26) 8 913.5307 913.5307@5.847947 - 875.8683@5.839818 5.839818 (874.8613, 1562.5842) 7 875.8683 875.8683@5.839818 - 867.5456@5.8406653 5.8406653 (866.5338, 1887.642)(867.5365, 1137.678)(868.5449, 557.26)(848.5252, 971.81995)(849.5253, 735.91) 5 867.5456 867.5456@5.8406653 - 1473.739@5.839578 5.839578 (1472.731, 2921.9316)(1473.7338, 1002.20166) 6 1473.739 1473.739@5.839578 - 800.8727@5.837862 5.837862 (1636.709, 715.44)(799.8667, 1432.63) 3 800.8727 800.8727@5.837862 - 1208.7972@5.84114 5.84114 (1207.7893, 1677.8926) 4 1208.7972 1208.7972@5.84114 - 978.772@5.8500266 5.8500266 (977.7647, 1041.9333)(978.77594, 707.33) 3 978.772 978.772@5.8500266 - 1405.7509@5.84861 5.84861 (1404.7433, 3216.6467)(1405.7455, 1251.5) 3 1405.7509 1405.7509@5.84861 - 901.5673@5.8566995 5.8566995 (900.56, 4419.75) 1 901.5673 901.5673@5.8566995 - 909.5555@5.846903 5.846903 (908.54767, 1442.83)(909.5529, 1160.72)(890.5374, 2120.56)(891.5444, 1093.27)(892.5568, 1142.71) 2 909.5555 909.5555@5.846903 - 1066.819@5.859704 5.859704 (1065.8118, 1261.06) 1 1066.819 1066.819@5.859704 - 809.5018@5.8549194 5.8549194 (808.49805, 1778.018)(809.4966, 951.19244) 5 809.5018 809.5018@5.8549194 - 1455.7466@5.8604507 5.8604507 (1454.7374, 1096.4166)(1455.7346, 942.125) 3 1455.7466 1455.7466@5.8604507 - 703.4418@5.8610034 5.8610034 (702.4331, 2315.218)(703.43713, 1275.835)(704.4376, 1049.1) 5 703.4418 703.4418@5.8610034 - 877.5566@5.8493457 5.8493457 (912.5246, 1938.07)(913.5244, 961.24)(914.538, 4972.98)(915.5426, 2477.07)(916.5506, 2224.56)(876.55707, 2876.3398)(877.5607, 1497.2513)(878.5737, 3056.095)(879.57666, 1596.825)(880.5817, 1586.11)(881.5858, 755.38) 7 877.5566 877.5566@5.8493457 - 349.9032@5.9240913 5.9240913 (348.89572, 2000.1768) 12 349.9032 349.9032@5.9240913 - 989.6419@5.909788 5.909788 (988.6346, 981.1) 1 989.6419 989.6419@5.909788 - 1023.5889@5.922921 5.922921 (1022.5858, 1229.2839) 5 1023.5889 1023.5889@5.922921 - 953.6078@5.922082 5.922082 (952.59973, 1452.4381)(953.5982, 885.73)(954.5978, 1359.85) 5 953.6078 953.6078@5.922082 - 871.6462@5.9206314 5.9206314 (870.637, 1270.1571) 7 871.6462 871.6462@5.9206314 - 601.7874@5.926406 5.926406 (600.7795, 2338.9043) 7 601.7874 601.7874@5.926406 - 585.812@5.935866 5.935866 (584.805, 1775.2854) 15 585.812 585.812@5.935866 - 699.4316@5.9672823 5.9672823 (698.4236, 2610.2422)(699.4279, 1239.62) 5 699.4316 699.4316@5.9672823 - 333.9294@5.957934 5.957934 (332.9221, 1498.2025) 4 333.9294 333.9294@5.957934 - 326.0429@5.970891 5.970891 (325.0356, 914.01) 1 326.0429 326.0429@5.970891 - 117.0427@5.980369 5.980369 (116.03544, 4204.7915)(98.0247, 1084.58) 13 117.0427 117.0427@5.980369 - 250.0569@5.9790454 5.9790454 (249.04956, 2566.3557)(250.0537, 569.18) 18 250.0569 250.0569@5.9790454 - 443.0482@5.979658 5.979658 (442.04092, 1740.2637) 11 443.0482 443.0482@5.979658 - 333.9289@5.986918 5.986918 (332.9217, 1226.91) 1 333.9289 333.9289@5.986918 - 724.4698@6.0129623 6.0129623 (723.4625, 2760.21)(724.4682, 923.42) 1 724.4698 724.4698@6.0129623 - 419.1181@6.1092334 6.1092334 (418.11182, 1484.1865) 3 419.1181 419.1181@6.1092334 - 635.4159@6.1301656 6.1301656 (634.4086, 1463.18) 1 635.4159 635.4159@6.1301656 - 635.4154@6.174243 6.174243 (634.4081, 1276.24) 1 635.4154 635.4154@6.174243 - 588.9975@6.1832232 6.1832232 (587.9901, 1525.5983) 6 588.9975 588.9975@6.1832232 - 692.9483@6.195427 6.195427 (691.94244, 1441.1726) 4 692.9483 692.9483@6.195427 - 421.0@6.1975737 6.1975737 (419.99295, 1540.5088) 8 421 421.0@6.1975737 - 537.8911@6.2006793 6.2006793 (536.8835, 1114.5717) 6 537.8911 537.8911@6.2006793 - 174.0647@6.217481 6.217481 (173.05731, 1919.5615)(174.0526, 582.82) 6 174.0647 174.0647@6.217481 - C31 H43 N14 O2 6.279677 [ C31 H43 N14 O2, mfg=72.87, overall=72.87 ] (642.3618, 2177.7026)(643.3649, 945.58) 11 643.369 C31 H43 N14 O2 - 767.4589@6.3164973 6.3164973 (766.4516, 1104.95) 1 767.4589 767.4589@6.3164973 - 761.4452@6.318921 6.318921 (760.4368, 1771.655)(761.44116, 857.58496) 4 761.4452 761.4452@6.318921 - 691.4413@6.34231 6.34231 (690.434, 2909.3)(691.43396, 1225.595)(692.4131, 1658.74) 2 691.4413 691.4413@6.34231 - 753.4765@6.373602 6.373602 (752.4692, 1531.2)(753.4722, 794.12) 1 753.4765 753.4765@6.373602 - 665.5263@6.376607 6.376607 (664.519, 1071.57) 1 665.5263 665.5263@6.376607 - 832.6002@6.3936386 6.3936386 (831.5929, 929.82)(832.6049, 459.49) 1 832.6002 832.6002@6.3936386 - 735.3935@6.440874 6.440874 (734.3868, 1327.5767)(735.39014, 778.67505) 3 735.3935 735.3935@6.440874 - 737.4439@6.4693336 6.4693336 (736.4376, 2130.685)(737.43823, 933.57495) 2 737.4439 737.4439@6.4693336 - 671.4@6.5071173 6.5071173 (670.3923, 1021.305)(652.3823, 7378.63)(653.3851, 2670.49) 2 671.4 671.4@6.5071173 - 711.4647@6.509855 6.509855 (710.4574, 1377.92) 1 711.4647 711.4647@6.509855 - 749.4833@6.6084943 6.6084943 (748.4755, 1950.9951)(749.48004, 1076.575) 2 749.4833 749.4833@6.6084943 - 653.388@6.6851892 6.6851892 (652.3807, 970.75) 1 653.388 653.388@6.6851892 - 260.0988@6.735287 6.735287 (259.0916, 6741.16)(260.0941, 772.91) 1 260.0988 260.0988@6.735287 - 75.0321@6.7280736 6.7280736 (74.02486, 6665.885)(75.028, 644.88) 8 75.0321 75.0321@6.7280736 - 624.382@6.7463083 6.7463083 (623.3748, 2354.08)(624.3777, 1022.84) 1 624.382 624.382@6.7463083 - 613.3611@6.767429 6.767429 (612.35425, 1755.385)(613.36, 683.02) 2 613.3611 613.3611@6.767429 - 279.0074@6.7922335 6.7922335 (277.99997, 2162.6301) 5 279.0074 279.0074@6.7922335 - 663.3341@6.7979126 6.7979126 (662.327, 2246.815)(663.33093, 924.255)(664.3089, 1056.19) 2 663.3341 663.3341@6.7979126 - 745.2995@6.818451 6.818451 (744.2922, 3031.5) 1 745.2995 745.2995@6.818451 - 699.3937@6.8692093 6.8692093 (698.38745, 2278.3735)(699.391, 1097.0641) 8 699.3937 699.3937@6.8692093 - 736.3488@6.848583 6.848583 (735.3409, 1569.8)(736.345, 756.84) 2 736.3488 736.3488@6.848583 - 693.4205@6.892096 6.892096 (692.41315, 1776.625)(693.41656, 1019.565) 4 693.4205 693.4205@6.892096 - 555.3887@6.91084 6.91084 (554.381, 1641.1475) 4 555.3887 555.3887@6.91084 - 665.3891@6.9705553 6.9705553 (664.38196, 2152.3945)(665.38586, 983.94147)(666.3948, 668.39) 9 665.3891 665.3891@6.9705553 - 713.4109@6.924116 6.924116 (712.4034, 3163.1182)(713.40594, 1330.5166)(714.4092, 723.98) 12 713.4109 713.4109@6.924116 - 521.3107@7.069587 7.069587 (520.3036, 3076.3037)(521.3074, 1067.7557) 8 521.3107 521.3107@7.069587 - 581.3322@7.1403055 7.1403055 (580.32526, 1438.225)(581.32776, 707.905) 2 581.3322 581.3322@7.1403055 - 683.4001@7.1969295 7.1969295 (682.3925, 1600.9434)(683.39636, 947.18) 3 683.4001 683.4001@7.1969295 - 555.3167@7.751549 7.751549 (554.30963, 1914.88)(555.3126, 733.94) 4 555.3167 555.3167@7.751549 - 483.2212@7.999405 7.999405 (482.21445, 1781.625) 2 483.2212 483.2212@7.999405 - 179.9852@13.43514 13.43514 (178.9779, 17551.96)(179.9814, 872.45) 1 179.9852 179.9852@13.43514 - 287.9834@0.69829345 0.69829345 (286.9757, 2516.8682) 11 287.9834 287.9834@0.69829345 - 599.929@0.7096051 0.7096051 (598.9225, 2195.578) 5 599.929 599.929@0.7096051 - 126.0315@0.7207321 0.7207321 (125.02435, 8911.765)(126.027, 699.17) 2 126.0315 126.0315@0.7207321 - 401.0926@0.7254272 0.7254272 (400.0855, 1942.5549) 2 401.0926 401.0926@0.7254272 - 368.0208@0.7276559 0.7276559 (367.0135, 1853.8) 1 368.0208 368.0208@0.7276559 - 262.05@0.7318759 0.7318759 (261.04388, 1027.74)(243.03235, 6793.92)(244.0355, 1458.52) 2 262.05 262.05@0.7318759 - 272.0691@0.73144436 0.73144436 (271.06122, 3243.2676)(272.06323, 1055.84) 9 272.0691 272.0691@0.73144436 - 88.0162@0.7386683 0.7386683 (87.009, 1991.0) 1 88.0162 88.0162@0.7386683 - 523.0005@0.7646982 0.7646982 (521.9932, 1085.58) 1 523.0005 523.0005@0.7646982 - 530.9657@0.8059422 0.8059422 (529.9614, 1808.655)(530.9649, 1018.29004) 2 530.9657 530.9657@0.8059422 - 1033.1876@0.7667005 0.7667005 (1032.1803, 1548.08) 1 1033.1876 1033.1876@0.7667005 - 407.0281@0.7684271 0.7684271 (406.02087, 5975.5547)(407.02435, 1091.17) 2 407.0281 407.0281@0.7684271 - 785.0298@0.7677017 0.7677017 (784.0225, 1279.68) 1 785.0298 785.0298@0.7677017 - 702.1557@0.7689371 0.7689371 (701.14764, 2667.1533)(702.153, 1154.4601)(703.1553, 1232.83) 3 702.1557 702.1557@0.7689371 - 541.1064@0.7705385 0.7705385 (540.0996, 4052.9636)(541.1024, 1184.2272)(542.0968, 1105.33) 9 541.1064 541.1064@0.7705385 - 508.9846@0.7685161 0.7685161 (507.97717, 2864.298)(508.98087, 1217.01) 6 508.9846 508.9846@0.7685161 - 462.9778@0.7737655 0.7737655 (461.97147, 2259.7898)(462.9721, 1382.895)(463.9745, 961.03) 6 462.9778 462.9778@0.7737655 - 514.1315@0.78154945 0.78154945 (513.1233, 1649.3165)(514.1252, 1034.79) 6 514.1315 514.1315@0.78154945 - 293.9752@0.79159147 0.79159147 (292.96765, 2645.83) 4 293.9752 293.9752@0.79159147 - 532.978@0.802743 0.802743 (531.9708, 1181.84) 1 532.978 532.978@0.802743 - 260.1071@0.8101094 0.8101094 (259.09982, 6080.6797)(260.1041, 1041.63) 3 260.1071 260.1071@0.8101094 - 320.1653@0.82647353 0.82647353 (675.2996, 7114.43)(676.3038, 2804.4)(677.3017, 1310.32)(319.15912, 1688.26) 2 320.1653 320.1653@0.82647353 - 276.0655@0.82577074 0.82577074 (275.0582, 1678.78) 1 276.0655 276.0655@0.82577074 - 676.3073@0.8295807 0.8295807 (675.30023, 7303.2)(676.30347, 2887.82)(677.301, 1142.93) 2 676.3073 676.3073@0.8295807 - 654.3251@0.8344488 0.8344488 (653.3178, 15213.507)(654.32074, 5579.4126)(655.3193, 2614.6133)(656.3238, 1074.04) 3 654.3251 654.3251@0.8344488 - 490.9973@0.8417904 0.8417904 (489.9901, 931.37) 1 490.9973 490.9973@0.8417904 - 306.9142@0.8427916 0.8427916 (305.9069, 1961.42) 1 306.9142 306.9142@0.8427916 - 256.0015@0.8434501 0.8434501 (254.99458, 3801.6768)(255.9984, 900.82) 3 256.0015 256.0015@0.8434501 - 80.9646@0.8311594 0.8311594 (79.956985, 9669.964)(80.965034, 995.24005) 5 80.9646 80.9646@0.8311594 - 287.9397@0.84478456 0.84478456 (286.9324, 8799.104)(287.93442, 1831.0166)(288.93314, 812.3033) 3 287.9397 287.9397@0.84478456 - 617.9618@0.84579533 0.84579533 (616.9545, 2625.83) 1 617.9618 617.9618@0.84579533 - 434.0814@0.84649086 0.84649086 (433.07422, 1835.98) 2 434.0814 434.0814@0.84649086 - 458.9509@0.8467966 0.8467966 (457.9436, 1193.87) 1 458.9509 458.9509@0.8467966 - 516.9561@0.8461182 0.8461182 (515.9489, 6390.58)(516.9504, 1978.71)(517.94824, 1209.8434) 3 516.9561 516.9561@0.8461182 - 388.9627@0.846785 0.846785 (387.95566, 6730.6465)(388.9578, 1472.9)(389.95715, 754.82) 3 388.9627 388.9627@0.846785 - 1109.0148@0.8454531 0.8454531 (1108.0073, 5764.27)(1109.0103, 1734.4733)(1110.0085, 960.24) 3 1109.0148 1109.0148@0.8454531 - 608.0058@0.85045403 0.85045403 (606.9987, 6255.15)(608.002, 1619.0734)(608.99927, 1256.51) 3 608.0058 608.0058@0.85045403 - 479.0912@0.87383026 0.87383026 (478.0839, 4978.0) 1 479.0912 479.0912@0.87383026 - 271.0144@0.87480867 0.87480867 (270.00714, 2990.052) 10 271.0144 271.0144@0.87480867 - 456.0157@0.8747919 0.8747919 (455.0082, 11195.743)(456.01163, 2334.9802)(457.0078, 1555.0333) 3 456.0157 456.0157@0.8747919 - 434.035@0.87583274 0.87583274 (433.0278, 2296.95) 1 434.035 434.035@0.87583274 - 477.9977@0.88184035 0.88184035 (476.9904, 2676.75) 1 477.9977 477.9977@0.88184035 - 352.9791@0.89915246 0.89915246 (351.97183, 3827.885) 6 352.9791 352.9791@0.89915246 - 350.923@0.94300216 0.94300216 (349.91602, 2280.1184) 6 350.923 350.923@0.94300216 - 298.9161@0.9569378 0.9569378 (297.9088, 1088.76) 1 298.9161 298.9161@0.9569378 - 435.1895@0.99860734 0.99860734 (434.18222, 3027.5967)(435.1835, 1096.88) 3 435.1895 435.1895@0.99860734 - 350.2123@0.96218306 0.96218306 (349.205, 14975.631)(350.20825, 4318.19)(351.2068, 2518.0898) 7 350.2123 350.2123@0.96218306 - 214.0229@0.9991314 0.9991314 (213.0155, 17180.238)(214.01839, 2162.3066)(215.0198, 1375.8) 5 214.0229 214.0229@0.9991314 - 304.8936@1.0095192 1.0095192 (303.88617, 25679.428) 14 304.8936 304.8936@1.0095192 - 221.105@1.010388 1.010388 (220.09822, 1541.5566) 3 221.105 221.105@1.010388 - 1137.1958@1.0120124 1.0120124 (1136.1885, 2195.09)(1137.1885, 1883.65)(1138.1862, 1431.84) 1 1137.1958 1137.1958@1.0120124 - 1284.2314@1.0120763 1.0120763 (1283.2257, 2258.5435)(1284.2257, 2060.84)(1285.2241, 1764.8989)(1286.2238, 1143.58) 11 1284.2314 1284.2314@1.0120763 - 3-Oxohexanoyl-coenzyme A 1.0154475 3-Oxohexanoyl-coenzyme A [ C27 H44 N7 O18 P3 S, db=37.88, overall=37.88, CAS ID=19774-86-8, METLIN ID=464 ] 19774-86-8 (914.13367, 3178.8577)(915.13055, 2513.2068)(916.13, 1371.7124)(917.1301, 781.14) 9 915.1417 3-Oxohexanoyl-coenzyme A - 744.4293@1.0775734 1.0775734 (743.42773, 1933.525)(744.4299, 976.86993)(745.4242, 1311.955)(746.4382, 918.92)(725.4103, 2066.51)(726.4132, 995.34) 4 744.4293 744.4293@1.0775734 - 716.4456@1.0250304 1.0250304 (715.4355, 710.34)(697.4299, 1139.95) 1 716.4456 716.4456@1.0250304 - 722.4348@1.0260317 1.0260317 (721.4275, 1203.66) 1 722.4348 722.4348@1.0260317 - 720.4278@1.0260317 1.0260317 (719.4205, 983.54) 1 720.4278 720.4278@1.0260317 - 767.1032@1.0258162 1.0258162 (766.0962, 2600.4617)(767.09357, 1990.3394)(768.09247, 1247.9333) 12 767.1032 767.1032@1.0258162 - 208.8547@1.0291942 1.0291942 (207.84796, 1505.6375) 4 208.8547 208.8547@1.0291942 - 316.7934@1.0334432 1.0334432 (315.78677, 1348.54) 7 316.7934 316.7934@1.0334432 - 388.6781@1.0270867 1.0270867 (387.6706, 4938.555)(388.67096, 636.39)(389.66833, 13404.095)(390.66815, 990.015)(391.66595, 11788.475)(392.66666, 891.6)(393.6637, 4505.0146) 2 388.6781 388.6781@1.0270867 - 1507.2878@1.043211 1.043211 (1506.2804, 1288.825)(1507.2803, 1246.135)(1508.2778, 1014.08) 2 1507.2878 1507.2878@1.043211 - 75.9981@1.0493315 1.0493315 (74.99077, 2555.6526) 11 75.9981 75.9981@1.0493315 - 580.9561@1.061842 1.061842 (579.9489, 4151.933)(580.95026, 1369.385)(581.94934, 1489.6566) 6 580.9561 580.9561@1.061842 - 375.0527@1.0821562 1.0821562 (374.04575, 1695.735)(375.0452, 1267.43) 2 375.0527 375.0527@1.0821562 - (9S,13S)-1a,1b-dihomo-jasmonic acid 1.0870699 (9S,13S)-1a,1b-dihomo-jasmonic acid [ C14 H22 O3, mfg=47.16, db=84.08, overall=65.62, Lipid ID=LMFA02010011, METLIN ID=36063 ] (511.3272, 719.8)(255.16002, 2674.3254)(256.1624, 1137.195)(237.14929, 13836.251)(238.15233, 2498.1602) 16 256.1673 (9S,13S)-1a,1b-dihomo-jasmonic acid - LMFA02010011 408.1694@1.0680485 1.0680485 (407.1655, 3764.6853)(408.16513, 1494.783)(409.15778, 3709.1597)(410.1633, 1304.91)(411.1636, 1531.48) 11 408.1694 408.1694@1.0680485 - 308.1657@1.0729275 1.0729275 (651.3015, 979.04)(307.15768, 4835.1333)(308.1605, 1902.47) 3 308.1657 308.1657@1.0729275 - 123.9828@1.0906249 1.0906249 (122.97564, 5438.8633) 3 123.9828 123.9828@1.0906249 - 188.0145@1.0751008 1.0751008 (187.0073, 4360.04)(188.0114, 778.68) 1 188.0145 188.0145@1.0751008 - 208.1102@1.0742782 1.0742782 (207.10297, 4818.71) 3 208.1102 208.1102@1.0742782 - 558.3222@1.0781051 1.0781051 (593.2945, 1082.23)(557.3114, 871.29) 1 558.3222 558.3222@1.0781051 - 394.1567@1.0791065 1.0791065 (393.1494, 6197.91) 1 394.1567 394.1567@1.0791065 - 678.4436@1.0823219 1.0823219 (677.43604, 1993.93)(678.4488, 1021.365) 2 678.4436 678.4436@1.0823219 - C25 H46 Cl2 N14 O2 1.0796921 [ C25 H46 Cl2 N14 O2, mfg=75.03, overall=75.03 ] (643.32336, 1977.7161)(644.32477, 936.0146)(645.3222, 2063.0193)(646.32074, 766.86)(625.3093, 1187.88) 13 644.3313 C25 H46 Cl2 N14 O2 - 610.3564@1.0817254 1.0817254 (645.3244, 1927.6699)(646.3214, 1122.06)(609.3472, 2323.6284)(610.352, 1286.45)(611.35706, 2641.77) 7 610.3564 610.3564@1.0817254 - 410.339@1.079734 1.079734 (409.331, 1700.2325)(410.3348, 927.64) 4 410.339 410.339@1.079734 - 523.1082@1.0811094 1.0811094 (522.1009, 1005.7) 1 523.1082 523.1082@1.0811094 - 362.2447@1.1063119 1.1063119 (361.23758, 6572.6084)(362.24106, 1809.7882) 8 362.2447 362.2447@1.1063119 - 612.3609@1.0820732 1.0820732 (611.35315, 2204.7874)(612.35767, 1288.425) 4 612.3609 612.3609@1.0820732 - 348.2007@1.0951325 1.0951325 (347.19748, 8028.6304)(348.19724, 1875.4683)(349.2041, 5886.197)(350.2047, 2354.92)(351.2168, 4541.08) 7 348.2007 348.2007@1.0951325 - 506.2892@1.0826219 1.0826219 (505.28244, 2228.533)(506.28656, 846.26746)(507.28656, 2059.835) 7 506.2892 506.2892@1.0826219 - 676.414@1.0892392 1.0892392 (711.3892, 925.5)(675.4076, 3909.8184)(676.4099, 1802.6069)(677.42163, 3935.6934)(678.4259, 2023.21)(679.4346, 1858.0349) 14 676.414 676.414@1.0892392 - 494.2963@1.0860475 1.0860475 (493.28857, 1937.0024)(494.29184, 853.8975)(495.29077, 1509.085) 8 494.2963 494.2963@1.0860475 - 496.2969@1.0875037 1.0875037 (495.28818, 1940.2198)(496.29358, 825.1133) 7 496.2969 496.2969@1.0875037 - 308.2338@1.0952538 1.0952538 (615.4592, 1864.3119)(616.462, 1155.9767)(617.4719, 1339.3201)(307.22537, 2035.5541) 5 308.2338 308.2338@1.0952538 - 783.5605@1.1017714 1.1017714 (782.5531, 1129.3401)(783.5519, 832.695) 2 783.5605 783.5605@1.1017714 - 272.0693@1.0994442 1.0994442 (271.0618, 3411.6562)(272.0625, 1166.16) 5 272.0693 272.0693@1.0994442 - 417.2145@1.1079996 1.1079996 (416.20764, 2529.7053)(417.21603, 1831.84) 11 417.2145 417.2145@1.1079996 - 468.3238@1.1061454 1.1061454 (467.3166, 2337.88)(468.3184, 960.23)(469.3264, 3040.56) 1 468.3238 468.3238@1.1061454 - 528.3666@1.1071467 1.1071467 (527.3594, 1078.06)(528.3628, 622.95) 1 528.3666 528.3666@1.1071467 - 844.4943@1.1052144 1.1052144 (843.48865, 1481.5775)(844.4909, 966.01) 4 844.4943 844.4943@1.1052144 - 374.0521@1.1060368 1.1060368 (373.0454, 3023.05)(374.0466, 1136.2828)(375.03665, 989.54004) 10 374.0521 374.0521@1.1060368 - 222.1612@1.1103662 1.1103662 (443.31445, 2293.65)(221.15454, 4036.75)(222.1578, 1103.35) 2 222.1612 222.1612@1.1103662 - 284.2714@1.1095973 1.1095973 (283.26398, 6761.7925)(284.26715, 1710.8351) 4 284.2714 284.2714@1.1095973 - 302.1511@1.1103406 1.1103406 (603.2965, 2502.81)(337.1248, 1110.0)(301.14346, 1558.4724) 4 302.1511 302.1511@1.1103406 - 306.2171@1.1121322 1.1121322 (611.4286, 1040.4299)(612.4278, 854.03)(305.21033, 2114.2666)(287.2011, 2233.83) 3 306.2171 306.2171@1.1121322 - 560.4042@1.1155498 1.1155498 (559.3961, 1282.875)(560.4026, 788.44) 2 560.4042 560.4042@1.1155498 - 208.11@1.1426269 1.1426269 (207.1024, 5314.643)(208.10329, 1435.4199) 3 208.11 208.11@1.1426269 - 152.0831@1.1384768 1.1384768 (339.1401, 899.2)(303.15833, 1864.0566)(304.1625, 734.6)(151.076, 2211.2642) 5 152.0831 152.0831@1.1384768 - 152.1197@1.1092842 1.1092842 (303.23248, 5215.6235)(151.11258, 2129.086) 5 152.1197 152.1197@1.1092842 - 442.3073@1.1164783 1.1164783 (441.2974, 1997.6499)(442.30106, 886.795) 2 442.3073 442.3073@1.1164783 - 440.1553@1.1201658 1.1201658 (439.1481, 1292.41) 1 440.1553 440.1553@1.1201658 - 520.1533@1.146492 1.146492 (519.14545, 3329.102)(520.1512, 965.68)(521.1311, 1285.32) 5 520.1533 520.1533@1.146492 - 705.5625@1.1231701 1.1231701 (704.5553, 1762.44) 1 705.5625 705.5625@1.1231701 - 318.1431@1.1231701 1.1231701 (317.1358, 896.47) 1 318.1431 318.1431@1.1231701 - 456.1992@1.1738461 1.1738461 (491.1665, 1690.26)(492.1729, 929.39)(455.19415, 2815.41)(456.20264, 1255.9833)(457.20465, 1633.245) 4 456.1992 456.1992@1.1738461 - 521.1472@1.1211482 1.1211482 (520.13965, 10655.345)(521.14386, 3108.1875)(522.1373, 3882.0376) 4 521.1472 521.1472@1.1211482 - 308.1616@1.1536406 1.1536406 (307.1548, 1397.1133) 3 308.1616 308.1616@1.1536406 - 517.1525@1.1224923 1.1224923 (516.1428, 1188.495)(517.14746, 634.44336)(518.142, 10979.93) 4 517.1525 517.1525@1.1224923 - 487.2043@1.1548446 1.1548446 (486.19702, 1423.1333)(487.18933, 788.8433)(488.209, 881.42) 3 487.2043 487.2043@1.1548446 - 242.0467@1.1364241 1.1364241 (241.04121, 2025.1869)(242.0413, 904.25)(223.02856, 9867.475)(224.02911, 2289.9578)(225.02133, 2038.5261) 10 242.0467 242.0467@1.1364241 - 254.1148@1.1494957 1.1494957 (253.1078, 1919.5067) 3 254.1148 254.1148@1.1494957 - 652.5052@1.1469973 1.1469973 (1303.9998, 793.72)(687.4684, 956.01)(651.498, 1807.335)(652.5022, 1375.38) 6 652.5052 652.5052@1.1469973 - 1283.0265@1.148757 1.148757 (1282.018, 3703.6335)(1283.0216, 3136.6484)(1284.0289, 2304.0933)(1285.0352, 1410.0549) 6 1283.0265 1283.0265@1.148757 - 1042.7087@1.1495486 1.1495486 (1041.7015, 1664.5585)(1042.7046, 1194.7467) 6 1042.7087 1042.7087@1.1495486 - 642.5209@1.1630518 1.1630518 (641.51276, 1706.0013)(642.51495, 999.5379) 7 642.5209 642.5209@1.1630518 - 230.0253@1.1512115 1.1512115 (229.0181, 19240.26)(230.0212, 2060.3) 1 230.0253 230.0253@1.1512115 - 416.2193@1.1545973 1.1545973 (415.21286, 1713.6234)(416.2142, 880.5) 3 416.2193 416.2193@1.1545973 - 197.1072@1.1532145 1.1532145 (196.0999, 1103.46) 1 197.1072 197.1072@1.1532145 - 279.1833@1.1545786 1.1545786 (278.17627, 2349.0256) 9 279.1833 279.1833@1.1545786 - 316.2032@1.1527607 1.1527607 (315.19516, 4795.593)(316.1993, 1278.4186) 7 316.2032 316.2032@1.1527607 - 304.1638@1.1316134 1.1316134 (607.3177, 1401.03)(303.15677, 1607.155)(304.1591, 1294.92) 4 304.1638 304.1638@1.1316134 - 194.0942@1.1804627 1.1804627 (387.18338, 3774.2075)(388.19034, 1361.0533)(193.08684, 4205.8306)(194.08919, 1038.9015) 15 194.0942 194.0942@1.1804627 - 296.1624@1.1592234 1.1592234 (295.1551, 2859.87)(296.1593, 1063.71) 1 296.1624 296.1624@1.1592234 - 358.2136@1.1168652 1.1168652 (357.2066, 4372.845)(358.21063, 1384.5742)(339.2, 22327.64)(340.2031, 4327.12) 9 358.2136 358.2136@1.1168652 - 194.1669@1.1406918 1.1406918 (193.15964, 1906.1901) 4 194.1669 194.1669@1.1406918 - 184.1099@1.1705874 1.1705874 (367.2129, 6696.5586)(368.2162, 1808.4867)(183.10243, 6859.6895)(184.10571, 1384.2616)(165.0912, 1487.94) 12 184.1099 184.1099@1.1705874 - 472.1442@1.1752474 1.1752474 (471.1358, 1347.11)(453.1297, 629.05) 1 472.1442 472.1442@1.1752474 - 455.2154@1.154433 1.154433 (454.2063, 1746.1702) 5 455.2154 455.2154@1.154433 - 430.2737@1.1520382 1.1520382 (429.26575, 1550.13) 4 430.2737 430.2737@1.1520382 - 140.0836@1.1763101 1.1763101 (279.16043, 2226.79)(280.161, 722.34)(139.07619, 1458.7633)(121.0655, 2787.2651) 6 140.0836 140.0836@1.1763101 - 360.1145@1.184261 1.184261 (359.1072, 2050.96) 1 360.1145 360.1145@1.184261 - 482.2063@1.1599839 1.1599839 (481.19757, 1782.6901)(482.19757, 1321.005)(483.19934, 1801.4451) 4 482.2063 482.2063@1.1599839 - 246.1256@1.1528928 1.1528928 (245.11804, 2088.34)(246.1218, 681.97) 5 246.1256 246.1256@1.1528928 - 310.2139@1.1963389 1.1963389 (309.2056, 3257.425)(310.2091, 1024.76) 2 310.2139 310.2139@1.1963389 - (10S)-Juvenile hormone III diol - 1.1661133 1.1661133 C16505 (10S)-Juvenile hormone III diol [ C16 H28 O4, db=70.61, overall=70.61, CAS ID=, KEGG ID=C16505, METLIN ID=64605 ] (283.1909, 4339.9136)(284.1938, 1158.3342)(141.09198, 3217.3945)(142.0955, 1082.47)(123.0814, 1521.01) 13 142.0993 (10S)-Juvenile hormone III diol - 1.1661133 - 748.5483@1.1982822 1.1982822 (747.541, 964.06) 1 748.5483 748.5483@1.1982822 - 322.986@1.2042913 1.2042913 (321.9787, 1968.94) 1 322.986 322.986@1.2042913 - 240.9362@1.2065625 1.2065625 (239.92894, 7798.4136)(240.93054, 1682.3033)(241.92639, 2613.49) 3 240.9362 240.9362@1.2065625 - 191.8955@1.2038214 1.2038214 (190.88824, 1436.625) 2 191.8955 191.8955@1.2038214 - 332.2552@1.1697419 1.1697419 (331.2478, 1865.7942)(332.2514, 1201.55)(313.23752, 2900.42)(314.2426, 1285.48) 10 332.2552 332.2552@1.1697419 - 121.9849@1.2062944 1.2062944 (120.9776, 1170.38) 1 121.9849 121.9849@1.2062944 - 343.998@1.2062944 1.2062944 (342.9907, 1146.6) 1 343.998 343.998@1.2062944 - 222.162@1.2062944 1.2062944 (221.1548, 6326.8)(222.157, 1387.09) 1 222.162 222.162@1.2062944 - 334.0293@1.2055628 1.2055628 (333.02222, 7191.0566)(334.0246, 1394.1466)(335.02084, 915.385) 3 334.0293 334.0293@1.2055628 - 338.9284@1.2066674 1.2066674 (337.92084, 4019.495) 2 338.9284 338.9284@1.2066674 - 341.9275@1.2068235 1.2068235 (340.92023, 5933.0146)(341.9238, 860.69495)(342.9217, 2307.065) 2 341.9275 341.9275@1.2068235 - 339.9271@1.2062302 1.2062302 (338.92, 4424.017) 3 339.9271 339.9271@1.2062302 - 326.9962@1.2068967 1.2068967 (325.98868, 23480.643)(326.99094, 6362.404)(327.99176, 1630.42) 3 326.9962 326.9962@1.2068967 - 266.058@1.207231 1.207231 (265.05005, 5580.1934)(266.0533, 1240.4733)(267.0538, 1333.37) 3 266.058 266.058@1.207231 - 123.9834@1.193512 1.193512 (122.97575, 1396.085) 2 123.9834 123.9834@1.193512 - 122.037@1.2068975 1.2068975 (121.02976, 337451.56)(122.03284, 26761.412)(123.040245, 3316.8867) 3 122.037 122.037@1.2068975 - 308.9701@1.2093258 1.2093258 (307.96283, 2765.19) 2 308.9701 308.9701@1.2093258 - 335.9284@1.2088966 1.2088966 (334.92114, 3762.0203) 3 335.9284 335.9284@1.2088966 - 325.0022@1.209299 1.209299 (323.995, 1928.34) 1 325.0022 325.0022@1.209299 - 221.9622@1.2085644 1.2085644 (220.9549, 101062.54)(221.95677, 19341.57)(222.9569, 4371.46) 3 221.9622 221.9622@1.2085644 - 242.9338@1.209299 1.209299 (241.9266, 2233.54) 1 242.9338 242.9338@1.209299 - 340.9278@1.2086693 1.2086693 (339.92017, 2710.72) 2 340.9278 340.9278@1.2086693 - 78.0469@1.2075652 1.2075652 (77.039734, 23937.553)(78.04337, 2102.6433) 3 78.0469 78.0469@1.2075652 - 230.0252@1.2081711 1.2081711 (229.01805, 4659.81) 2 230.0252 230.0252@1.2081711 - 190.0244@1.2256482 1.2256482 (189.01825, 8839.095)(190.02043, 1154.9634) 4 190.0244 190.0244@1.2256482 - 355.1815@1.2129018 1.2129018 (354.17426, 5074.546)(355.17575, 2043.04) 5 355.1815 355.1815@1.2129018 - 332.1985@1.2043359 1.2043359 (367.1712, 1078.21)(331.1909, 5805.7114)(332.19427, 1917.3584) 9 332.1985 332.1985@1.2043359 - 177.9724@1.2108976 1.2108976 (176.9648, 5686.7837)(177.96648, 984.73663) 3 177.9724 177.9724@1.2108976 - 162.0339@1.2123035 1.2123035 (161.0266, 4115.33) 1 162.0339 162.0339@1.2123035 - 353.1659@1.2227039 1.2227039 (352.1587, 2606.304)(353.1627, 905.92) 5 353.1659 353.1659@1.2227039 - 371.3045@1.2224128 1.2224128 (370.29666, 1419.6001)(371.3008, 758.29) 2 371.3045 371.3045@1.2224128 - 435.2989@1.2275761 1.2275761 (434.29153, 2104.6174)(435.2959, 850.56494) 4 435.2989 435.2989@1.2275761 - 468.2504@1.2313329 1.2313329 (467.2431, 3677.53)(468.2475, 1554.51) 1 468.2504 468.2504@1.2313329 - 154.0626@1.1765299 1.1765299 (307.11734, 1063.9451)(308.1235, 619.78)(153.05508, 2307.4636)(154.05455, 728.015)(135.0447, 3726.41) 8 154.0626 154.0626@1.1765299 - 243.1837@1.256343 1.256343 (242.17636, 116909.45)(243.17944, 17879.395)(244.1826, 2805.89) 2 243.1837 243.1837@1.256343 - 622.4434@1.2742163 1.2742163 (621.43524, 1767.2808)(622.43976, 914.23596) 12 622.4434 622.4434@1.2742163 - 228.1007@1.2559032 1.2559032 (491.1717, 1392.75)(492.1795, 813.41)(455.1918, 1627.075)(456.1909, 1145.29)(457.1997, 1662.56)(227.093, 1925.155) 2 228.1007 228.1007@1.2559032 - 355.1815@1.3058604 1.3058604 (354.17468, 1192.3566) 3 355.1815 355.1815@1.3058604 - 435.2447@1.3399448 1.3399448 (434.23715, 1134.905) 2 435.2447 435.2447@1.3399448 - 269.072@1.368551 1.368551 (268.0647, 1679.28)(269.0672, 671.83) 1 269.072 269.072@1.368551 - 232.0041@1.3863951 1.3863951 (230.99667, 1873.6381) 5 232.0041 232.0041@1.3863951 - 475.0059@1.4647113 1.4647113 (473.9987, 2299.97) 1 475.0059 475.0059@1.4647113 - 301.9595@1.4677163 1.4677163 (300.952, 1040.85)(282.9419, 885.56) 1 301.9595 301.9595@1.4677163 - 763.5415@1.5106472 1.5106472 (762.534, 2827.3835)(763.5369, 1514.2233)(764.5466, 1531.85) 3 763.5415 763.5415@1.5106472 - 405.0022@1.5418438 1.5418438 (403.9949, 861.08) 1 405.0022 405.0022@1.5418438 - 316.116@1.5547019 1.5547019 (315.10873, 9160.383)(316.11145, 1775.0133) 3 316.116 316.116@1.5547019 - 374.1573@1.5607013 1.5607013 (373.15002, 5732.2266)(374.15097, 1273.68) 3 374.1573 374.1573@1.5607013 - 382.1444@1.5612078 1.5612078 (381.13696, 1986.845) 2 382.1444 382.1444@1.5612078 - 366.0779@1.5780286 1.5780286 (365.07095, 3466.5024)(366.0734, 1334.19) 5 366.0779 366.0779@1.5780286 - 450.1113@1.5822611 1.5822611 (449.10403, 1308.9834)(450.1046, 697.41) 3 450.1113 450.1113@1.5822611 - 354.1235@1.5794206 1.5794206 (353.11646, 2258.1187)(354.11807, 708.2233) 9 354.1235 354.1235@1.5794206 - 582.2957@1.5836182 1.5836182 (581.2897, 1350.2167)(582.2905, 1009.495) 6 582.2957 582.2957@1.5836182 - 966.5693@1.5990933 1.5990933 (965.5625, 1803.1349) 6 966.5693 966.5693@1.5990933 - 171.9462@1.599865 1.599865 (170.93912, 2466.504) 5 171.9462 171.9462@1.599865 - 480.0633@1.603953 1.603953 (479.056, 17146.42)(480.0596, 3685.98) 1 480.0633 480.0633@1.603953 - 685.0847@1.6102966 1.6102966 (684.0777, 4107.965)(685.0784, 1018.09) 2 685.0847 685.0847@1.6102966 - 890.1064@1.6069584 1.6069584 (889.0991, 1621.25)(890.1009, 997.08) 1 890.1064 890.1064@1.6069584 - 541.2219@1.6204529 1.6204529 (540.2132, 2521.7776)(541.2188, 784.00665) 4 541.2219 541.2219@1.6204529 - 988.5481@1.6040573 1.6040573 (987.5405, 2396.2634)(988.5427, 1761.9551)(989.5447, 1095.5) 3 988.5481 988.5481@1.6040573 - 328.9661@1.619064 1.619064 (327.95883, 4963.303)(328.96164, 1104.2201)(329.9576, 822.64) 3 328.9661 328.9661@1.619064 - 685.0843@1.6279958 1.6279958 (684.077, 4654.43)(685.0792, 1640.45)(686.0784, 824.5) 1 685.0843 685.0843@1.6279958 - 415.9739@1.6263976 1.6263976 (414.96646, 7297.48)(415.9684, 1959.7733)(416.9661, 1101.8934) 3 415.9739 415.9739@1.6263976 - 731.0863@1.6299994 1.6299994 (730.0791, 3203.6)(731.0838, 1237.69) 1 731.0863 731.0863@1.6299994 - 447.1097@1.6299994 1.6299994 (446.1024, 1577.3)(447.1035, 564.28) 1 447.1097 447.1097@1.6299994 - 480.0634@1.6250677 1.6250677 (479.05615, 12332.063)(480.05933, 2896.04)(481.05484, 1647.9135) 3 480.0634 480.0634@1.6250677 - 208.0566@1.6390156 1.6390156 (207.0494, 1839.45) 1 208.0566 208.0566@1.6390156 - 639.084@1.6123097 1.6123097 (638.0775, 2794.2148)(639.0772, 1219.2151) 2 639.084 639.084@1.6123097 - 296.147@1.645196 1.645196 (331.11588, 1180.76)(295.1393, 1850.5402) 9 296.147 296.147@1.645196 - 457.115@1.6480755 1.6480755 (456.10767, 2983.3435) 3 457.115 457.115@1.6480755 - 251.0261@1.6310678 1.6310678 (250.0198, 1327.7614) 8 251.0261 251.0261@1.6310678 - 577.2141@1.6443095 1.6443095 (576.2062, 1305.7)(577.20856, 668.26) 2 577.2141 577.2141@1.6443095 - 372.0063@1.6552564 1.6552564 (370.9993, 1328.0345) 9 372.0063 372.0063@1.6552564 - 412.0835@1.6709133 1.6709133 (411.07654, 2902.6675) 4 412.0835 412.0835@1.6709133 - C15 H26 O5 1.7058501 [ C15 H26 O5, mfg=63.55, overall=63.55 ] (321.14572, 850.9133)(285.1705, 4369.943)(286.1744, 1386.04) 13 286.1782 C15 H26 O5 - 244.1302@1.7142498 1.7142498 (279.1033, 1147.64)(243.1229, 2399.542)(244.1253, 803.37) 5 244.1302 244.1302@1.7142498 - 317.0572@1.7191609 1.7191609 (316.0499, 1554.61) 1 317.0572 317.0572@1.7191609 - 369.1592@1.7251719 1.7251719 (368.152, 1164.19) 1 369.1592 369.1592@1.7251719 - 284.0597@1.8447195 1.8447195 (319.0277, 1460.72)(283.05212, 1784.2866) 9 284.0597 284.0597@1.8447195 - 761.5259@1.8572426 1.8572426 (760.51825, 2247.7842)(761.52136, 1295.4224) 9 761.5259 761.5259@1.8572426 - 320.0349@1.863611 1.863611 (319.02704, 1762.2378) 9 320.0349 320.0349@1.863611 - 352.0644@1.89214 1.89214 (351.05743, 1898.3099) 2 352.0644 352.0644@1.89214 - 576.0526@1.8847082 1.8847082 (575.046, 1459.495) 4 576.0526 576.0526@1.8847082 - 878.1468@1.8814198 1.8814198 (877.1396, 1478.3643)(878.1416, 646.255) 7 878.1468 878.1468@1.8814198 - 347.1404@1.9059173 1.9059173 (346.1331, 2717.06)(347.1366, 899.43) 2 347.1404 347.1404@1.9059173 - 484.2349@1.9026927 1.9026927 (483.22757, 5402.085)(484.2305, 1614.5675) 4 484.2349 484.2349@1.9026927 - 98.0118@1.9528666 1.9528666 (97.0043, 1750.51) 2 98.0118 98.0118@1.9528666 - 237.0115@2.0185888 2.0185888 (236.00444, 2619.8499)(237.00487, 907.3633) 6 237.0115 237.0115@2.0185888 - 248.0367@2.0588083 2.0588083 (247.0294, 1723.47) 1 248.0367 248.0367@2.0588083 - 279.0699@2.1175725 2.1175725 (278.0593, 2714.5312)(260.05252, 9239.98) 7 279.0699 279.0699@2.1175725 - 245.0933@2.1797185 2.1797185 (244.08635, 12155.815) 2 245.0933 245.0933@2.1797185 - 328.0623@2.1199293 2.1199293 (327.0532, 691.04)(309.0446, 5100.07) 1 328.0623 328.0623@2.1199293 - 283.0585@2.1177678 2.1177678 (282.05032, 981.92395)(264.04083, 5727.1396) 5 283.0585 283.0585@2.1177678 - 359.1401@2.1176639 2.1176639 (358.13373, 1710.845)(359.1329, 1393.66) 2 359.1401 359.1401@2.1176639 - 304.096@2.1189387 2.1189387 (303.08847, 3083.46) 3 304.096 304.096@2.1189387 - 166.0618@2.1199293 2.1199293 (331.1151, 2696.18)(165.0564, 951.14) 1 166.0618 166.0618@2.1199293 - 288.138@2.1239374 2.1239374 (287.1307, 1508.48) 1 288.138 288.138@2.1239374 - 251.0384@2.125941 2.125941 (250.0311, 1199.81) 1 251.0384 251.0384@2.125941 - 258.1273@2.1397595 2.1397595 (257.12033, 3201.9143)(258.12164, 845.375)(259.1261, 926.35) 7 258.1273 258.1273@2.1397595 - 308.1274@2.1314893 2.1314893 (307.1204, 3570.6816)(308.125, 942.81)(289.1102, 32770.4)(290.113, 4154.08)(291.1149, 981.25) 7 308.1274 308.1274@2.1314893 - 376.1374@2.1423817 2.1423817 (375.1301, 1282.3201) 2 376.1374 376.1374@2.1423817 - 484.3569@2.1268768 2.1268768 (483.34952, 1129.73)(484.3532, 635.98) 3 484.3569 484.3569@2.1268768 - 323.1064@2.1632004 2.1632004 (322.09985, 1197.405)(304.0886, 1717.02) 2 323.1064 323.1064@2.1632004 - 438.0988@2.159007 2.159007 (437.09167, 1255.91)(438.0926, 810.74)(439.09143, 1086.145) 3 438.0988 438.0988@2.159007 - 218.069@2.1578586 2.1578586 (217.06198, 10920.705)(218.0653, 2097.5745) 7 218.069 218.069@2.1578586 - 269.0525@2.1582193 2.1582193 (268.04532, 1926.7913) 8 269.0525 269.0525@2.1582193 - 198.8156@2.1730354 2.1730354 (197.8083, 16184.11)(198.8064, 968.02)(199.8055, 10141.99) 1 198.8156 198.8156@2.1730354 - 247.0527@2.195051 2.195051 (246.0443, 3239.3774) 4 247.0527 247.0527@2.195051 - 276.0817@2.180224 2.180224 (275.07425, 5519.405)(276.0761, 1764.21)(277.07227, 2190.4) 2 276.0817 276.0817@2.180224 - 204.9532@2.1810513 2.1810513 (203.9459, 1208.13) 1 204.9532 204.9532@2.1810513 - 204.954@2.2195961 2.2195961 (203.94681, 1352.7) 2 204.954 204.954@2.2195961 - 173.8501@2.2556648 2.2556648 (172.84282, 4254.1934)(173.8427, 747.80664)(174.84023, 3859.2666)(175.8397, 235.5) 3 173.8501 173.8501@2.2556648 - 125.9989@2.2261422 2.2261422 (124.9916, 65188.43)(125.9945, 2377.64)(126.9885, 2940.08) 1 125.9989 125.9989@2.2261422 - 354.0575@2.1726022 2.1726022 (353.0516, 910.66504) 2 354.0575 354.0575@2.1726022 - 261.0153@2.238722 2.238722 (260.00803, 4424.68) 3 261.0153 261.0153@2.238722 - 266.991@2.3144252 2.3144252 (265.98465, 1374.2949) 2 266.991 266.991@2.3144252 - 154.0381@2.2822556 2.2822556 (153.0308, 10816.31) 1 154.0381 154.0381@2.2822556 - 193.0743@2.2866383 2.2866383 (192.0668, 1922.2849) 2 193.0743 193.0743@2.2866383 - 406.0153@2.2779648 2.2779648 (405.0084, 1278.9933) 3 406.0153 406.0153@2.2779648 - 203.0261@2.3554046 2.3554046 (202.0188, 1126.73) 1 203.0261 203.0261@2.3554046 - 310.109@2.3073475 2.3073475 (309.10168, 3115.3965)(310.1041, 1073.57) 3 310.109 310.109@2.3073475 - 393.9812@2.34604 2.34604 (392.97382, 1794.3099) 5 393.9812 393.9812@2.34604 - 165.9919@2.3900766 2.3900766 (164.9846, 2090.565) 2 165.9919 165.9919@2.3900766 - 391.9856@2.41609 2.41609 (390.9783, 1242.37) 3 391.9856 391.9856@2.41609 - 165.9917@2.4556103 2.4556103 (164.9845, 2154.25) 1 165.9917 165.9917@2.4556103 - 261.0152@2.4726455 2.4726455 (260.008, 4206.66) 1 261.0152 261.0152@2.4726455 - 205.026@2.4766536 2.4766536 (204.0187, 1549.22) 1 205.026 205.026@2.4766536 - 189.0532@2.511726 2.511726 (188.046, 112156.88)(189.0469, 27461.36) 1 189.0532 189.0532@2.511726 - 1011.0325@2.5446153 2.5446153 (1010.0254, 11027.37)(1011.0282, 2524.3)(1012.0281, 925.555) 5 1011.0325 1011.0325@2.5446153 - 261.0548@2.628969 2.628969 (260.0475, 1168.78) 1 261.0548 261.0548@2.628969 - 135.9019@2.7270372 2.7270372 (134.89471, 72075.79)(135.895, 8159.153)(136.89195, 26631.81)(137.89154, 3469.1226) 6 135.9019 135.9019@2.7270372 - 419.1718@2.7722669 2.7722669 (418.1646, 1582.17) 1 419.1718 419.1718@2.7722669 - 125.0152@2.7772775 2.7772775 (124.0079, 1302.11) 1 125.0152 125.0152@2.7772775 - 86.0369@2.853413 2.853413 (85.0297, 12281.123)(86.03303, 928.3156) 7 86.0369 86.0369@2.853413 - 114.032@2.7893023 2.7893023 (113.0248, 19895.3)(114.0255, 1250.24) 1 114.032 114.032@2.7893023 - 261.0497@2.8623452 2.8623452 (260.0424, 1595.5676) 4 261.0497 261.0497@2.8623452 - 427.0741@2.8298085 2.8298085 (426.0663, 2327.6033) 3 427.0741 427.0741@2.8298085 - 1041.0453@2.8434148 2.8434148 (1040.038, 18590.23)(1041.0417, 5217.37)(1042.0438, 994.05) 1 1041.0453 1041.0453@2.8434148 - 757.2105@2.8627205 2.8627205 (756.2032, 1379.1031) 3 757.2105 757.2105@2.8627205 - 226.0694@2.8875062 2.8875062 (225.0621, 11023.61)(226.066, 1176.91) 1 226.0694 226.0694@2.8875062 - 218.0379@2.9404078 2.9404078 (217.03055, 129876.25)(218.0339, 9826.4)(219.03516, 2119.31) 2 218.0379 218.0379@2.9404078 - 162.0532@2.919291 2.919291 (161.04576, 7528.9487)(162.04988, 981.92993)(143.0351, 4748.83)(144.0383, 687.08) 11 162.0532 162.0532@2.919291 - 578.1435@2.9556475 2.9556475 (577.1363, 1295.48) 1 578.1435 578.1435@2.9556475 - 344.8995@2.9651845 2.9651845 (343.89246, 1533.2175) 4 344.8995 344.8995@2.9651845 - 242.0371@2.9734557 2.9734557 (241.02965, 7383.455)(242.03471, 1516.1619)(243.02682, 2893.3274) 6 242.0371 242.0371@2.9734557 - 262.0452@2.9142494 2.9142494 (261.0381, 1991.345) 2 262.0452 262.0452@2.9142494 - 418.0781@3.0664988 3.0664988 (417.07098, 836.39) 2 418.0781 418.0781@3.0664988 - 462.0859@3.0969388 3.0969388 (461.0786, 1699.93) 1 462.0859 462.0859@3.0969388 - 469.1202@3.1175976 3.1175976 (468.11325, 5902.44)(469.1164, 2503.89)(470.115, 1255.85) 2 469.1202 469.1202@3.1175976 - 291.0719@3.1243327 3.1243327 (290.06442, 4106.59)(291.06836, 961.18005) 3 291.0719 291.0719@3.1243327 - 78.047@3.1327515 3.1327515 (77.0398, 7033.955) 2 78.047 78.047@3.1327515 - 447.1387@3.1201046 3.1201046 (446.13147, 15476.586)(447.13486, 4076.36) 2 447.1387 447.1387@3.1201046 - 759.1835@3.1280024 3.1280024 (758.1763, 1660.17) 1 759.1835 759.1835@3.1280024 - 229.9912@3.1369145 3.1369145 (228.9835, 2672.3)(229.98276, 1130.185) 3 229.9912 229.9912@3.1369145 - 284.0375@3.1012833 3.1012833 (283.03006, 5369.56)(284.03226, 1004.22003) 3 284.0375 284.0375@3.1012833 - 561.1197@3.132762 3.132762 (560.1123, 1083.61) 2 561.1197 561.1197@3.132762 - 297.0825@3.1477284 3.1477284 (296.07486, 3024.7542)(297.07837, 959.258) 5 297.0825 297.0825@3.1477284 - 527.2315@3.14025 3.14025 (526.2241, 3154.0234)(527.2276, 1191.5499) 3 527.2315 527.2315@3.14025 - 287.9966@3.140919 3.140919 (286.98898, 2942.96)(287.9903, 1437.84)(288.99, 887.12) 3 287.9966 287.9966@3.140919 - 657.1718@3.1360188 3.1360188 (656.1645, 2361.69)(657.168, 1327.46) 1 657.1718 657.1718@3.1360188 - 670.1607@3.1380227 3.1380227 (669.1534, 4578.41)(670.1558, 1574.1) 1 670.1607 670.1607@3.1380227 - 449.1438@3.1406245 3.1406245 (448.13605, 2706.47) 2 449.1438 449.1438@3.1406245 - 543.1617@3.139025 3.139025 (542.1544, 2411.06) 1 543.1617 543.1617@3.139025 - 238.0173@3.141029 3.141029 (237.01, 1649.94) 1 238.0173 238.0173@3.141029 - 469.1208@3.141029 3.141029 (468.1135, 10519.4)(469.1157, 2712.88) 1 469.1208 469.1208@3.141029 - 368.1127@3.1377733 3.1377733 (367.10535, 18919.25)(368.10925, 2832.21)(369.1189, 453.16) 2 368.1127 368.1127@3.1377733 - 356.0582@3.144035 3.144035 (355.0509, 1710.39) 1 356.0582 356.0582@3.144035 - 871.2001@3.1460392 3.1460392 (870.1928, 1530.72)(871.1961, 739.58) 1 871.2001 871.2001@3.1460392 - 337.0475@3.1460392 3.1460392 (336.0402, 1677.28) 1 337.0475 337.0475@3.1460392 - 453.0389@3.1432788 3.1432788 (452.03143, 1961.44)(453.03516, 812.71497) 2 453.0389 453.0389@3.1432788 - 278.0812@3.0360892 3.0360892 (555.1566, 971.17)(277.0739, 76678.46)(278.07742, 8017.739)(279.0797, 2077.3054)(280.0799, 158.34) 15 278.0812 278.0812@3.0360892 - 436.0938@3.1449287 3.1449287 (435.08597, 2008.3066)(436.0903, 1125.32) 3 436.0938 436.0938@3.1449287 - 277.0848@3.0647402 3.0647402 (276.0765, 27625.396) 6 277.0848 277.0848@3.0647402 - 274.9836@3.1500473 3.1500473 (273.9764, 1896.78)(274.9836, 839.14)(275.9817, 7348.74)(276.9872, 630.4) 1 274.9836 274.9836@3.1500473 - 372.0674@3.1459296 3.1459296 (371.05966, 4455.31) 3 372.0674 372.0674@3.1459296 - 541.2467@3.1479294 3.1479294 (540.23956, 1758.9867)(541.242, 826.11993) 3 541.2467 541.2467@3.1479294 - 276.0795@3.1462827 3.1462827 (275.07196, 6952.325) 2 276.0795 276.0795@3.1462827 - 471.087@3.1449306 3.1449306 (470.07974, 2519.34) 3 471.087 471.087@3.1449306 - 302.9617@3.1273406 3.1273406 (301.9542, 2609.5122)(302.95703, 862.7999) 5 302.9617 302.9617@3.1273406 - 569.1524@3.1429307 3.1429307 (568.14526, 3694.5469)(569.1485, 1321.855)(570.1545, 795.93) 3 569.1524 569.1524@3.1429307 - 319.9863@3.1455972 3.1455972 (318.97897, 59832.66)(319.9812, 13008.5205)(320.98245, 3877.5735)(321.9845, 421.61) 3 319.9863 319.9863@3.1455972 - 133.0527@3.1452637 3.1452637 (132.04547, 27353.197)(133.04843, 2600.7166) 3 133.0527 133.0527@3.1452637 - 340.2072@3.1482835 3.1482835 (339.19983, 37510.0)(340.203, 8418.0205)(341.1998, 2226.165) 2 340.2072 340.2072@3.1482835 - 365.9915@3.14593 3.14593 (364.98438, 8157.936)(365.9866, 2209.3433)(366.9875, 916.81) 3 365.9915 365.9915@3.14593 - 551.1304@3.1530535 3.1530535 (550.1231, 1177.56) 1 551.1304 551.1304@3.1530535 - 463.0956@3.149784 3.149784 (462.08835, 2624.685)(463.0927, 1226.52) 2 463.0956 463.0956@3.149784 - 326.1916@3.1482844 3.1482844 (325.1843, 66073.2)(326.1875, 14485.29)(327.18433, 3622.955)(328.186, 1002.74) 2 326.1916 326.1916@3.1482844 - 298.1603@3.1492853 3.1492853 (297.1531, 25493.586)(298.15625, 4563.79)(299.15308, 1821.4) 2 298.1603 298.1603@3.1492853 - 635.2074@3.1540556 3.1540556 (634.2001, 2420.79)(635.1952, 1227.02) 1 635.2074 635.2074@3.1540556 - 278.9835@3.1547627 3.1547627 (277.9765, 98999.016)(278.9785, 27833.752)(279.97873, 6602.297)(280.98035, 955.7134) 4 278.9835 278.9835@3.1547627 - 161.0477@3.1472661 3.1472661 (160.04034, 4378.4663)(161.04474, 929.54504) 3 161.0477 161.0477@3.1472661 - 565.0999@3.1469328 3.1469328 (564.0925, 3346.8467)(565.096, 1710.39)(566.0966, 782.65) 3 565.0999 565.0999@3.1469328 - 333.0894@3.1570616 3.1570616 (332.0822, 2100.73)(333.0829, 1070.36) 1 333.0894 333.0894@3.1570616 - 455.1453@3.158412 3.158412 (454.13733, 7122.815) 2 455.1453 455.1453@3.158412 - 413.1428@3.1522667 3.1522667 (412.1356, 10535.27)(413.13876, 2337.8232)(414.1397, 744.35) 3 413.1428 413.1428@3.1522667 - 656.1822@3.158064 3.158064 (655.175, 1855.85) 1 656.1822 656.1822@3.158064 - 581.1379@3.1482677 3.1482677 (580.1306, 16651.69)(581.1336, 5192.3066)(582.1359, 1212.5333) 3 581.1379 581.1379@3.1482677 - 338.0995@3.159066 3.159066 (337.0922, 1953.69) 1 338.0995 338.0995@3.159066 - 782.1773@3.1492684 3.1492684 (781.17065, 3509.04)(782.17365, 1648.0566) 3 782.1773 782.1773@3.1492684 - 574.2929@3.159066 3.159066 (573.2856, 1142.45) 1 574.2929 574.2929@3.159066 - 334.0018@3.149269 3.149269 (332.99472, 24082.943)(333.99768, 7151.404)(334.99863, 1847.4633)(314.9821, 1271.5) 3 334.0018 334.0018@3.149269 - 365.1133@3.161945 3.161945 (364.10645, 5298.0625)(365.09976, 1767.1666)(366.1081, 2817.72) 8 365.1133 365.1133@3.161945 - 446.1543@3.162072 3.162072 (445.1471, 18300.25) 1 446.1543 446.1543@3.162072 - 542.1776@3.161919 3.161919 (541.17017, 1829.83) 2 542.1776 542.1776@3.161919 - 364.1181@3.1544075 3.1544075 (363.11072, 3408.875) 2 364.1181 364.1181@3.1544075 - 394.9685@3.1690862 3.1690862 (393.9612, 1733.54) 1 394.9685 394.9685@3.1690862 - 363.0524@3.1690862 3.1690862 (362.0451, 1110.38) 1 363.0524 363.0524@3.1690862 - 513.2151@3.1586094 3.1586094 (512.20795, 3119.2234)(513.21124, 1092.9933) 3 513.2151 513.2151@3.1586094 - 396.9694@3.1623096 3.1623096 (395.96234, 1788.73) 2 396.9694 396.9694@3.1623096 - 223.0654@3.1601653 3.1601653 (222.05815, 3271.095)(223.0611, 691.84) 2 223.0654 223.0654@3.1601653 - 541.2471@3.1841168 3.1841168 (540.2398, 1447.52) 1 541.2471 541.2471@3.1841168 - 639.0971@3.185119 3.185119 (638.0898, 1256.99) 1 639.0971 639.0971@3.185119 - 237.0171@3.1826203 3.1826203 (236.00972, 14284.487)(237.01122, 1331.37)(238.00752, 4584.483)(239.0101, 661.2) 3 237.0171 237.0171@3.1826203 - 291.0721@3.1973283 3.1973283 (290.0648, 5991.69)(291.0682, 1071.855) 2 291.0721 291.0721@3.1973283 - 294.9764@3.2011516 3.2011516 (293.9691, 1296.74) 1 294.9764 294.9764@3.2011516 - 341.8965@3.1762078 3.1762078 (340.88965, 4752.465) 2 341.8965 341.8965@3.1762078 - 264.0362@3.1998324 3.1998324 (263.0289, 3132.225)(264.031, 753.02) 2 264.0362 264.0362@3.1998324 - 246.1006@3.2362225 3.2362225 (245.0934, 5889.05)(246.0963, 1086.53) 1 246.1006 246.1006@3.2362225 - 291.0719@3.2502508 3.2502508 (290.0646, 2398.78) 1 291.0719 291.0719@3.2502508 - 268.081@3.2637355 3.2637355 (303.0532, 1356.71)(267.07388, 3561.1902)(268.07483, 928.41003) 3 268.081 268.081@3.2637355 - 205.0743@3.2732973 3.2732973 (204.067, 17232.69)(205.0697, 2976.93) 1 205.0743 205.0743@3.2732973 - 161.0843@3.2986088 3.2986088 (160.07687, 2539.91)(161.0805, 746.46) 4 161.0843 161.0843@3.2986088 - 356.032@3.4736953 3.4736953 (355.0247, 2095.22) 1 356.032 356.032@3.4736953 - 201.0071@3.4983938 3.4983938 (235.97705, 1400.565)(199.9995, 1438.315) 2 201.0071 201.0071@3.4983938 - 154.9439@3.522791 3.522791 (153.9366, 1042.98) 1 154.9439 154.9439@3.522791 - 211.0512@3.6116126 3.6116126 (210.04395, 1827.24) 2 211.0512 211.0512@3.6116126 - 311.036@3.6142495 3.6142495 (310.02847, 4800.6333)(311.03253, 1177.055)(312.0255, 2480.84)(313.0273, 380.89) 3 311.036 311.036@3.6142495 - 394.0048@3.6117444 3.6117444 (392.9975, 4912.36)(393.99954, 1343.6799)(395.0017, 1025.585) 2 394.0048 394.0048@3.6117444 - 253.0775@3.6145859 3.6145859 (505.14703, 2186.59)(506.1497, 873.14)(252.07, 42336.938)(253.07314, 6473.9336)(254.0685, 2292.6467) 3 253.0775 253.0775@3.6145859 - 413.9186@3.6172523 3.6172523 (412.91125, 4468.3335)(413.91425, 1124.9)(414.9078, 6562.4854)(415.91113, 825.075)(416.9057, 2577.67) 3 413.9186 413.9186@3.6172523 - 124.0347@3.6152534 3.6152534 (123.027306, 22485.266)(124.03257, 2111.4568)(125.0242, 2122.87) 3 124.0347 124.0347@3.6152534 - 365.0911@3.61525 3.61525 (364.0833, 1741.3899)(365.0857, 623.1) 2 365.0911 365.0911@3.61525 - 338.0555@3.6219811 3.6219811 (337.0482, 1887.37) 1 338.0555 338.0555@3.6219811 - 417.9131@3.6279926 3.6279926 (416.9058, 1766.84) 1 417.9131 417.9131@3.6279926 - 300.836@3.745212 3.745212 (299.8288, 898.21) 1 300.836 300.836@3.745212 - 259.0825@3.8893993 3.8893993 (258.07565, 1164.48) 2 259.0825 259.0825@3.8893993 - 237.0871@3.968507 3.968507 (236.07922, 1769.1167) 6 237.0871 237.0871@3.968507 - 225.0309@4.0697837 4.0697837 (224.0237, 1883.16) 1 225.0309 225.0309@4.0697837 - 235.0046@4.1238728 4.1238728 (233.9974, 961.76) 1 235.0046 235.0046@4.1238728 - 448.1007@4.1441536 4.1441536 (447.09296, 3072.2815)(448.09735, 1023.762) 8 448.1007 448.1007@4.1441536 - 448.1002@4.174746 4.174746 (447.09308, 2626.11)(448.0965, 902.42) 2 448.1002 448.1002@4.174746 - 279.062@4.2280393 4.2280393 (278.0547, 2419.12) 1 279.062 279.062@4.2280393 - 221.072@4.26411 4.26411 (220.06485, 2169.02) 2 221.072 221.072@4.26411 - 366.0561@4.4018245 4.4018245 (365.0487, 9444.243)(366.05176, 1794.505) 3 366.0561 366.0561@4.4018245 - 676.0776@4.404743 4.404743 (675.07007, 1821.795)(676.0738, 654.64)(677.0696, 951.06) 2 676.0776 676.0776@4.404743 - 938.1688@4.406245 4.406245 (937.16187, 3210.005)(938.1664, 1549.455) 2 938.1688 938.1688@4.406245 - 298.069@4.4101696 4.4101696 (595.1299, 4780.1235)(596.1321, 1402.0166)(597.1361, 947.55)(297.0616, 36717.234)(298.0652, 5540.81)(299.067, 1227.9966) 3 298.069 298.069@4.4101696 - 618.119@4.409836 4.409836 (617.1115, 11823.27)(618.115, 3623.88)(619.1171, 1493.96) 3 618.119 618.119@4.409836 - 434.0431@4.4166636 4.4166636 (433.03595, 2180.55)(434.0393, 862.5) 2 434.0431 434.0431@4.4166636 - 356.0274@4.409503 4.409503 (355.02017, 4556.8833)(356.0223, 929.15)(357.0173, 1580.17) 3 356.0274 356.0274@4.409503 - 410.0819@4.4105053 4.4105053 (409.07495, 4786.4966)(410.07788, 1108.8068) 3 410.0819 410.0819@4.4105053 - 383.0463@4.414842 4.414842 (382.03915, 4467.7134)(383.04196, 1026.25) 3 383.0463 383.0463@4.414842 - 410.0822@4.481412 4.481412 (409.0749, 764.89) 1 410.0822 410.0822@4.481412 - 952.5353@4.6134534 4.6134534 (951.5254, 1229.19)(952.5336, 857.72) 2 952.5353 952.5353@4.6134534 - 944.5141@4.630949 4.630949 (943.50653, 1734.0267)(944.511, 1064.0499)(945.50714, 945.63007) 6 944.5141 944.5141@4.630949 - 1022.5304@4.637822 4.637822 (1021.5247, 2263.6343)(1022.52936, 1393.5128)(1023.5413, 874.312) 7 1022.5304 1022.5304@4.637822 - 926.5909@4.635613 4.635613 (925.5837, 1364.64) 1 926.5909 926.5909@4.635613 - 1370.3374@4.636778 4.636778 (1369.3312, 2170.4617)(1370.3335, 1057.4149) 6 1370.3374 1370.3374@4.636778 - 526.7962@4.652491 4.652491 (525.7884, 1556.6733) 3 526.7962 526.7962@4.652491 - 247.0885@4.6516333 4.6516333 (246.0813, 1484.33) 1 247.0885 247.0885@4.6516333 - 595.778@4.6669097 4.6669097 (594.77094, 2951.6602)(595.7728, 758.69)(596.7739, 1713.23) 3 595.778 595.778@4.6669097 - 861.5429@4.7387166 4.7387166 (860.53546, 2959.077)(861.5455, 647.0)(862.549, 716.68) 3 861.5429 861.5429@4.7387166 - 858.5223@4.734998 4.734998 (857.51514, 1515.315)(858.5226, 1793.58) 2 858.5223 858.5223@4.734998 - 787.5132@4.737859 4.737859 (786.50586, 1378.3401)(787.5103, 904.01) 5 787.5132 787.5132@4.737859 - 925.5037@4.7391214 4.7391214 (924.49695, 1261.9)(925.5025, 663.20996) 2 925.5037 925.5037@4.7391214 - 857.5161@4.7438006 4.7438006 (856.50964, 1887.08)(857.51526, 1616.67) 8 857.5161 857.5161@4.7438006 - 836.5362@4.768373 4.768373 (835.5289, 2581.2483)(836.5332, 935.47003) 6 836.5362 836.5362@4.768373 - 375.8783@4.7486653 4.7486653 (374.8717, 1820.4166) 3 375.8783 375.8783@4.7486653 - 817.5231@4.7851176 4.7851176 (816.51544, 1400.7433)(817.51874, 828.66)(818.53357, 853.17) 6 817.5231 817.5231@4.7851176 - C42 H76 Cl N5 O2 S 4.7879233 [ C42 H76 Cl N5 O2 S, mfg=75.65, overall=37.82 ] (748.5276, 4885.22)(749.5309, 2573.3691)(750.5412, 2653.2385)(751.5457, 1736.415) 24 749.5344 C42 H76 Cl N5 O2 S - 903.5205@4.7948065 4.7948065 (902.5133, 1640.0688)(903.51764, 931.90125)(884.505, 672.83) 9 903.5205 903.5205@4.7948065 - 713.497@4.857866 4.857866 (712.4897, 1155.22)(713.4953, 666.81) 1 713.497 713.497@4.857866 - 284.0895@5.16107 5.16107 (283.08237, 57235.59)(284.08585, 8932.633)(285.08783, 1548.66) 3 284.0895 284.0895@5.16107 - 396.103@5.163072 5.163072 (395.09567, 3459.1335)(396.0982, 677.905) 3 396.103 396.103@5.163072 - 352.0766@5.1620708 5.1620708 (351.06943, 13243.304)(352.07266, 2402.8767)(353.0743, 542.17) 3 352.0766 352.0766@5.1620708 - 420.0638@5.161403 5.161403 (419.05664, 4238.043)(420.06104, 893.93) 3 420.0638 420.0638@5.161403 - 369.0668@5.161402 5.161402 (368.05948, 4395.4834)(369.06238, 1040.1266) 3 369.0668 369.0668@5.161402 - 556.0381@5.162739 5.162739 (555.03107, 3040.42)(556.0341, 803.6767) 3 556.0381 556.0381@5.162739 - 911.5868@5.343742 5.343742 (910.579, 1566.077)(911.5825, 1081.196)(912.5912, 591.94) 7 911.5868 911.5868@5.343742 - 1019.5324@5.3502436 5.3502436 (1018.5252, 900.2)(1019.5279, 699.41) 1 1019.5324 1019.5324@5.3502436 - 943.5518@5.3631744 5.3631744 (942.5481, 1636.085)(943.5511, 1095.856)(944.561, 2164.5166)(945.5647, 1445.42)(946.5749, 0.0) 6 943.5518 943.5518@5.3631744 - 988.5445@5.393508 5.393508 (987.53735, 4752.605)(988.5415, 2292.38) 2 988.5445 988.5445@5.393508 - 334.0292@5.4330635 5.4330635 (333.0219, 6412.435)(334.02484, 1384.21) 2 334.0292 334.0292@5.4330635 - 936.5392@5.4102707 5.4102707 (935.5319, 996.33)(936.539, 724.96) 1 936.5392 936.5392@5.4102707 - 823.5368@5.410997 5.410997 (822.5288, 1310.8334) 3 823.5368 823.5368@5.410997 - 1657.1233@5.420321 5.420321 (1656.1157, 1307.7745)(1657.1202, 1333.111)(1658.1265, 1138.9845)(1659.1322, 497.13715) 11 1657.1233 1657.1233@5.420321 - 767.5457@5.475863 5.475863 (766.53784, 5077.9136)(767.5408, 3309.4502) 3 767.5457 767.5457@5.475863 - 871.5893@5.447599 5.447599 (870.57806, 1377.0732)(871.5846, 874.3)(852.5714, 15674.54)(853.577, 6694.42) 3 871.5893 871.5893@5.447599 - 961.5265@5.441983 5.441983 (960.51874, 1110.3774)(961.52875, 716.2783) 8 961.5265 961.5265@5.441983 - 989.5514@5.426507 5.426507 (988.5443, 2122.39)(989.55145, 1064.2233) 5 989.5514 989.5514@5.426507 - 896.5581@5.4629493 5.4629493 (895.5512, 5161.94)(896.5576, 2483.4001)(897.5642, 907.65) 4 896.5581 896.5581@5.4629493 - 1031.5299@5.471089 5.471089 (1030.5223, 2244.6787)(1031.5264, 1307.6112)(1032.5339, 1022.46576) 18 1031.5299 1031.5299@5.471089 - 741.5303@5.4913354 5.4913354 (740.5222, 1394.9135)(741.5248, 935.95496) 3 741.5303 741.5303@5.4913354 - 948.5892@5.4571443 5.4571443 (947.5796, 1418.4366)(948.5744, 646.35) 3 948.5892 948.5892@5.4571443 - 923.5842@5.512521 5.512521 (922.5758, 2842.07)(923.5797, 1546.0273)(924.5775, 789.975) 17 923.5842 923.5842@5.512521 - 896.5578@5.4947853 5.4947853 (895.5504, 3864.415)(896.56085, 4687.14)(897.5652, 2147.475) 2 896.5578 896.5578@5.4947853 - 1585.1259@5.5122437 5.5122437 (1584.1171, 1143.3755)(1585.1206, 1014.22003)(1586.1306, 1325.982)(1587.1357, 870.985)(1588.1462, 489.03) 9 1585.1259 1585.1259@5.5122437 - 793.5402@5.530989 5.530989 (792.53406, 1288.2937)(793.5368, 804.145)(774.5281, 1606.9099)(775.5314, 875.235) 8 793.5402 793.5402@5.530989 - 899.5854@5.624004 5.624004 (898.57715, 5530.077)(899.58075, 2456.19)(900.5856, 1459.97) 4 899.5854 899.5854@5.624004 - 1629.1119@5.535218 5.535218 (1628.1057, 1209.6525)(1629.1093, 1245.4713)(1630.1139, 812.42163) 8 1629.1119 1629.1119@5.535218 - 127.0113@5.562318 5.562318 (126.004, 12698.89) 1 127.0113 127.0113@5.562318 - 897.082@5.5783215 5.5783215 (896.0747, 928.81) 1 897.082 897.082@5.5783215 - 1382.6312@5.5783215 5.5783215 (1381.624, 1113.25)(1382.6292, 749.23) 1 1382.6312 1382.6312@5.5783215 - 500.0588@5.5824175 5.5824175 (499.0512, 1797.73) 2 500.0588 500.0588@5.5824175 - 625.073@5.580322 5.580322 (624.0657, 1364.13) 1 625.073 625.073@5.580322 - 1257.6188@5.5819397 5.5819397 (1256.6107, 1352.4099)(1257.6135, 992.42)(1258.6139, 771.155) 4 1257.6188 1257.6188@5.5819397 - 1404.6134@5.583322 5.583322 (1403.6061, 1441.68)(1404.6125, 822.89)(1405.61, 849.72) 1 1404.6134 1404.6134@5.583322 - 794.0506@5.5776677 5.5776677 (793.04364, 1593.3099) 3 794.0506 794.0506@5.5776677 - 911.6101@5.5901465 5.5901465 (910.60223, 2246.5173)(911.60455, 957.40247) 4 911.6101 911.6101@5.5901465 - 339.9987@5.5945044 5.5945044 (338.9909, 1011.93) 2 339.9987 339.9987@5.5945044 - 272.0115@5.599325 5.599325 (271.0043, 20921.1)(272.0068, 1280.67) 1 272.0115 272.0115@5.599325 - 1176.5685@5.600325 5.600325 (1175.5612, 1488.05)(1176.565, 968.1)(1177.5667, 789.24) 1 1176.5685 1176.5685@5.600325 - 830.5857@5.6023254 5.6023254 (829.5784, 6850.31) 1 830.5857 830.5857@5.6023254 - 772.5802@5.6265206 5.6265206 (771.57294, 1512.65) 5 772.5802 772.5802@5.6265206 - 1035.5591@5.644134 5.644134 (1034.5515, 2060.1924)(1035.5546, 1205.0433) 4 1035.5591 1035.5591@5.644134 - 942.5645@5.6862674 5.6862674 (941.5554, 1201.3966)(942.5753, 529.48) 3 942.5645 942.5645@5.6862674 - 1035.56@5.6938925 5.6938925 (1034.5529, 2783.5525)(1035.5553, 1490.93)(1036.5587, 625.72) 4 1035.56 1035.56@5.6938925 - 941.5569@5.733863 5.733863 (940.54895, 2737.525)(941.5547, 1469.0465)(942.55896, 830.28) 4 941.5569 941.5569@5.733863 - 779.5661@5.750092 5.750092 (778.5592, 1041.936)(779.56354, 593.35333) 5 779.5661 779.5661@5.750092 - 1103.5464@5.7444525 5.7444525 (1102.5397, 1369.675)(1103.5422, 885.5925) 10 1103.5464 1103.5464@5.7444525 - 833.6045@5.703213 5.703213 (832.5979, 6397.636)(833.6018, 1492.2137)(834.6021, 792.2) 8 833.6045 833.6045@5.703213 - 326.1915@5.8149967 5.8149967 (361.16333, 1299.6334)(325.18414, 37524.38)(326.1875, 8254.719)(327.1842, 2371.8762)(328.1816, 763.52) 8 326.1915 326.1915@5.8149967 - 1043.4893@5.8193274 5.8193274 (1042.4819, 1270.75) 1 1043.4893 1043.4893@5.8193274 - 1383.0902@5.8413796 5.8413796 (1382.0828, 1326.5441) 5 1383.0902 1383.0902@5.8413796 - 1519.3942@5.8194103 5.8194103 (1518.3895, 1045.745) 2 1519.3942 1519.3942@5.8194103 - 789.4446@5.8294554 5.8294554 (788.4365, 1118.87)(789.4374, 752.8)(790.4492, 1407.49) 2 789.4446 789.4446@5.8294554 - 134.058@5.823327 5.823327 (133.0507, 870.23) 1 134.058 134.058@5.823327 - 1174.8054@5.825999 5.825999 (1173.7954, 1543.065)(1174.7926, 843.18)(1155.792, 1064.875) 4 1174.8054 1174.8054@5.825999 - 931.5402@5.837005 5.837005 (930.53357, 1416.7301)(931.5389, 848.29663)(932.5466, 1680.0459)(933.5425, 1107.7999)(934.54816, 991.35004)(912.5253, 1776.26)(913.5286, 941.87) 7 931.5402 931.5402@5.837005 - 902.5701@5.834199 5.834199 (901.56335, 6217.758)(902.5707, 4348.0664)(903.576, 1965.458)(904.5763, 962.38) 5 902.5701 902.5701@5.834199 - 943.8568@5.842252 5.842252 (942.8495, 1333.5825) 4 943.8568 943.8568@5.842252 - 828.3627@5.841333 5.841333 (827.3544, 1692.9099) 5 828.3627 828.3627@5.841333 - 763.4279@5.8402214 5.8402214 (762.4202, 1978.6533)(763.4237, 1155.03) 3 763.4279 763.4279@5.8402214 - 899.5621@5.83612 5.83612 (898.55176, 6997.845)(899.5554, 3556.2249)(900.5594, 7553.72)(901.5629, 4357.06)(902.571, 3722.01) 6 899.5621 899.5621@5.83612 - 1088.4779@5.8425 5.8425 (1087.4718, 1647.515) 6 1088.4779 1088.4779@5.8425 - 891.5455@5.86232 5.86232 (890.5382, 1220.04) 1 891.5455 891.5455@5.86232 - 182.0793@5.8651605 5.8651605 (181.07198, 5558.5234)(182.0772, 769.49) 3 182.0793 182.0793@5.8651605 - 298.1606@5.867681 5.867681 (297.1529, 7885.8047)(298.1566, 1633.6985)(299.15417, 807.93) 7 298.1606 298.1606@5.867681 - 115.9563@5.8680296 5.8680296 (114.94915, 1507.63) 2 115.9563 115.9563@5.8680296 - 195.0903@5.8733172 5.8733172 (194.0831, 1381.67) 1 195.0903 195.0903@5.8733172 - 501.8506@5.9000044 5.9000044 (500.84427, 1909.6326) 4 501.8506 501.8506@5.9000044 - 1635.966@5.9023104 5.9023104 (1634.9586, 15052.82)(1635.9609, 5454.72)(1636.9662, 1309.93) 1 1635.966 1635.966@5.9023104 - 367.8743@5.918306 5.918306 (366.867, 1120.28) 1 367.8743 367.8743@5.918306 - 803.6568@5.9203053 5.9203053 (802.6495, 1046.5) 1 803.6568 803.6568@5.9203053 - 365.8764@5.9219227 5.9219227 (364.8695, 2616.5266) 12 365.8764 365.8764@5.9219227 - 955.6063@5.9234276 5.9234276 (954.5994, 1108.02) 3 955.6063 955.6063@5.9234276 - 1189.5149@5.924304 5.924304 (1188.5076, 732.57) 1 1189.5149 1189.5149@5.924304 - 801.659@5.923327 5.923327 (800.65155, 1141.5366) 3 801.659 801.659@5.923327 - 717.6964@5.924898 5.924898 (716.689, 1470.3824) 4 717.6964 717.6964@5.924898 - 724.9736@6.182721 6.182721 (723.96576, 1320.5713) 8 724.9736 724.9736@6.182721 - 241.0563@6.215291 6.215291 (240.04942, 2071.2515)(241.04915, 1032.875) 7 241.0563 241.0563@6.215291 - 280.1157@6.2161636 6.2161636 (279.10864, 4047.095)(280.1118, 910.12) 2 280.1157 280.1157@6.2161636 - 200.0449@6.328892 6.328892 (199.03787, 1648.8884) 7 200.0449 200.0449@6.328892 - 321.0418@6.3364773 6.3364773 (320.03436, 1516.83) 5 321.0418 321.0418@6.3364773 - 681.3845@6.4952407 6.4952407 (680.3774, 3975.3616)(681.38116, 1420.36)(682.3851, 553.99) 6 681.3845 681.3845@6.4952407 - 205.0202@6.5398164 6.5398164 (204.0129, 845.27) 1 205.0202 205.0202@6.5398164 - 625.3582@6.585188 6.585188 (624.3512, 3372.71)(625.35345, 1158.605) 2 625.3582 625.3582@6.585188 - 793.2993@6.6350875 6.6350875 (792.292, 2318.549)(793.29474, 935.9018)(794.3064, 826.13007) 15 793.2993 793.2993@6.6350875 - 205.0853@6.652786 6.652786 (204.07788, 4671.3584)(205.08095, 826.86) 11 205.0853 205.0853@6.652786 - 570.3717@6.662641 6.662641 (569.3644, 11911.76)(570.3673, 2313.3) 1 570.3717 570.3717@6.662641 - 754.3772@6.70535 6.70535 (753.37, 1090.53) 2 754.3772 754.3772@6.70535 - 555.3492@6.7085686 6.7085686 (554.3419, 2459.35)(555.3462, 821.29) 1 555.3492 555.3492@6.7085686 - 1220.6426@6.7180805 6.7180805 (1219.6348, 1421.9475)(1220.6375, 908.00256)(1221.6433, 625.305) 4 1220.6426 1220.6426@6.7180805 - 563.3211@6.7283797 6.7283797 (562.31433, 2345.4058)(563.31714, 861.40546) 14 563.3211 563.3211@6.7283797 - 793.2988@6.7375965 6.7375965 (792.2929, 1454.4) 4 793.2988 793.2988@6.7375965 - 651.3711@6.7395167 6.7395167 (650.3638, 991.85) 1 651.3711 651.3711@6.7395167 - 510.2953@6.7623696 6.7623696 (509.28867, 1183.0651) 6 510.2953 510.2953@6.7623696 - 1222.657@6.7977624 6.7977624 (1221.6489, 1543.1901)(1222.6531, 1134.96) 4 1222.657 1222.657@6.7977624 - 1154.6682@6.795422 6.795422 (1153.6622, 2151.5515)(1154.6654, 1258.276)(1155.6775, 2121.625)(1156.6829, 954.80505) 7 1154.6682 1154.6682@6.795422 - 1087.6859@6.799346 6.799346 (1086.679, 3638.6436) 9 1087.6859 1087.6859@6.799346 - 555.3084@6.797954 6.797954 (554.30164, 1717.93)(555.3049, 903.41)(556.3168, 1185.88) 11 555.3084 555.3084@6.797954 - 190.0209@6.877266 6.877266 (189.01352, 1820.215) 4 190.0209 190.0209@6.877266 - 467.3004@6.878275 6.878275 (466.2935, 1852.178) 15 467.3004 467.3004@6.878275 - 595.3102@6.90004 6.90004 (594.30316, 1186.2001) 7 595.3102 595.3102@6.90004 - 173.0312@6.894168 6.894168 (172.02344, 1404.19) 2 173.0312 173.0312@6.894168 - 581.295@6.930608 6.930608 (580.28955, 1393.905)(581.2898, 872.37) 2 581.295 581.295@6.930608 - 541.3374@6.969079 6.969079 (540.3301, 2246.91)(541.3331, 950.86) 1 541.3374 541.3374@6.969079 - 650.2217@7.1799917 7.1799917 (649.21436, 1852.4026)(650.2164, 978.1) 7 650.2217 650.2217@7.1799917 - 225.9807@7.1755953 7.1755953 (224.9734, 802.68) 1 225.9807 225.9807@7.1755953 - 557.3325@7.1754336 7.1754336 (556.3246, 4222.7944)(557.3284, 1314.6525) 12 557.3325 557.3325@7.1754336 - 743.2738@7.306243 7.306243 (742.2666, 2063.25)(743.2693, 838.79) 1 743.2738 743.2738@7.306243 - 755.2297@7.3061104 7.3061104 (754.22205, 2150.585)(755.2241, 661.48)(756.2202, 1168.41) 2 755.2297 755.2297@7.3061104 - 908.2822@7.308237 7.308237 (907.2749, 2056.94)(908.2764, 803.75)(909.2743, 898.15) 1 908.2822 908.2822@7.308237 - 602.1786@7.309234 7.309234 (601.1713, 3625.38)(602.1761, 740.38)(603.1677, 1666.76) 1 602.1786 602.1786@7.309234 - 721.2907@7.3102317 7.3102317 (720.2834, 1186.83) 1 721.2907 721.2907@7.3102317 - 146.1054@9.035898 9.035898 (145.09807, 2587.1033) 3 146.1054 146.1054@9.035898 - 512.0054@0.6756697 0.6756697 (510.9982, 1766.74) 1 512.0054 512.0054@0.6756697 - 220.8527@0.67866886 0.67866886 (255.8219, 15308.2)(256.8241, 1120.14)(257.8192, 16866.78)(258.8202, 883.01)(259.8162, 4747.77)(219.8457, 5798.64) 1 220.8527 220.8527@0.67866886 - 556.1894@0.6866664 0.6866664 (555.1821, 1977.31) 1 556.1894 556.1894@0.6866664 - 454.252@0.68966556 0.68966556 (453.2447, 1297.1) 1 454.252 454.252@0.68966556 - 426.2181@0.68966556 0.68966556 (425.2108, 1572.46) 1 426.2181 426.2181@0.68966556 - 274.8765@0.7172365 0.7172365 (273.8693, 2180.98) 2 274.8765 274.8765@0.7172365 - 246.02@0.7210227 0.7210227 (245.0127, 3347.135) 2 246.02 246.02@0.7210227 - 230.0249@0.7277694 0.7277694 (229.0173, 2353.7852) 2 230.0249 230.0249@0.7277694 - 434.987@0.72909886 0.72909886 (433.97946, 3525.9675)(434.9829, 1020.7) 4 434.987 434.987@0.72909886 - 407.9671@0.73265254 0.73265254 (406.9598, 1059.6) 1 407.9671 407.9671@0.73265254 - 456.267@0.73422134 0.73422134 (455.2594, 1578.515) 2 456.267 456.267@0.73422134 - 223.9467@0.73955584 0.73955584 (222.93901, 2211.29) 3 223.9467 223.9467@0.73955584 - 248.0003@0.8137527 0.8137527 (246.992, 23918.95)(247.996, 4940.56) 2 248.0003 248.0003@0.8137527 - 264.0091@0.7449372 0.7449372 (263.0017, 4380.053)(264.0057, 734.77) 3 264.0091 264.0091@0.7449372 - 396.1236@0.760644 0.760644 (395.1163, 1961.12) 1 396.1236 396.1236@0.760644 - 557.7084@0.7614442 0.7614442 (556.70087, 3278.7454) 9 557.7084 557.7084@0.7614442 - 649.5403@0.76259285 0.76259285 (648.53357, 4181.8325) 4 649.5403 649.5403@0.76259285 - 561.7049@0.7587234 0.7587234 (560.6973, 2089.04) 2 561.7049 561.7049@0.7587234 - 555.7104@0.7570723 0.7570723 (554.7042, 1540.855) 4 555.7104 555.7104@0.7570723 - 582.7823@0.7638679 0.7638679 (581.7748, 2426.5098) 4 582.7823 582.7823@0.7638679 - 537.7241@0.76362294 0.76362294 (536.7166, 1742.6075) 4 537.7241 537.7241@0.76362294 - 580.7839@0.7624771 0.7624771 (579.7767, 3001.9475) 4 580.7839 580.7839@0.7624771 - 559.7056@0.7612609 0.7612609 (558.699, 4678.9224)(559.69855, 1251.55)(560.69684, 2757.065) 8 559.7056 559.7056@0.7612609 - 187.9876@0.7718011 0.7718011 (186.98041, 1491.9451) 2 187.9876 187.9876@0.7718011 - 254.9634@0.77098376 0.77098376 (253.95647, 2331.3982) 6 254.9634 254.9634@0.77098376 - 545.9891@0.76848596 0.76848596 (544.9821, 3150.17)(545.9863, 1067.62) 3 545.9891 545.9891@0.76848596 - 488.9249@0.77221894 0.77221894 (487.9172, 3876.105)(488.9206, 1645.57) 2 488.9249 488.9249@0.77221894 - 502.873@0.77321863 0.77321863 (501.86652, 2108.36) 2 502.873 502.873@0.77321863 - 393.0546@0.77321863 0.77321863 (392.0475, 5553.765)(393.0505, 1768.45) 2 393.0546 393.0546@0.77321863 - 481.7956@0.7734186 0.7734186 (480.78827, 2573.398) 5 481.7956 481.7956@0.7734186 - 477.7994@0.7733528 0.7733528 (476.79233, 2464.275) 4 477.7994 477.7994@0.7733528 - 369.979@0.7715139 0.7715139 (368.97162, 15774.834)(369.97464, 2090.5986)(370.9702, 1790.127) 8 369.979 369.979@0.7715139 - 565.959@0.7737185 0.7737185 (564.9519, 1604.86) 2 565.959 565.959@0.7737185 - 504.8723@0.7746398 0.7746398 (503.865, 1548.83) 1 504.8723 504.8723@0.7746398 - 287.8954@0.7920236 0.7920236 (286.88815, 2084.4465) 3 287.8954 287.8954@0.7920236 - 408.9895@0.7889602 0.7889602 (407.98254, 5446.0615)(408.98575, 1438.9215)(409.9799, 1702.1) 9 408.9895 408.9895@0.7889602 - 306.9646@0.79163456 0.79163456 (305.9573, 1500.9) 1 306.9646 306.9646@0.79163456 - 355.9974@0.7946337 0.7946337 (354.9902, 1151.25) 1 355.9974 355.9974@0.7946337 - 237.8935@0.798322 0.798322 (236.88701, 1032.53) 3 237.8935 237.8935@0.798322 - 320.0206@0.81236345 0.81236345 (319.0135, 2461.6802)(301.0022, 1519.57) 4 320.0206 320.0206@0.81236345 - 396.1244@0.8146275 0.8146275 (395.1171, 5103.76)(396.1267, 1161.46) 1 396.1244 396.1244@0.8146275 - 283.8198@0.8176266 0.8176266 (282.8125, 1395.71) 1 283.8198 283.8198@0.8176266 - 287.1366@0.8186263 0.8186263 (286.1293, 1238.01) 1 287.1366 287.1366@0.8186263 - 138.0678@0.8246244 0.8246244 (137.0605, 1685.75) 1 138.0678 138.0678@0.8246244 - 706.3173@0.8286232 0.8286232 (705.3101, 2237.68) 1 706.3173 706.3173@0.8286232 - 164.0456@0.8644948 0.8644948 (163.04008, 1860.0884) 6 164.0456 164.0456@0.8644948 - 248.0355@0.8497404 0.8497404 (247.028, 2280.67) 2 248.0355 248.0355@0.8497404 - 480.2919@0.84337807 0.84337807 (479.28473, 2490.185)(480.2866, 1104.72) 2 480.2919 480.2919@0.84337807 - 304.1341@0.8756678 0.8756678 (303.1267, 1273.805) 2 304.1341 304.1341@0.8756678 - 263.9831@0.887497 0.887497 (262.976, 2716.6023) 9 263.9831 263.9831@0.887497 - 268.0015@0.88760495 0.88760495 (534.9953, 5512.07)(535.9988, 1062.52)(536.9937, 841.92)(266.9943, 20607.22)(267.9976, 2498.41)(268.9855, 3288.97) 1 268.0015 268.0015@0.88760495 - 608.9428@0.8855402 0.8855402 (607.9355, 1832.1699)(608.9364, 688.29004) 3 608.9428 608.9428@0.8855402 - 738.398@0.90559936 0.90559936 (737.3907, 1456.61) 1 738.398 738.398@0.90559936 - 313.911@0.91381204 0.91381204 (312.90414, 6292.5757)(313.9053, 1304.8165) 5 313.911 313.911@0.91381204 - 244.907@0.91377777 0.91377777 (243.89958, 3637.1035) 6 244.907 244.907@0.91377777 - 196.9142@0.91467166 0.91467166 (195.9064, 1399.905) 2 196.9142 196.9142@0.91467166 - 336.0161@0.9786345 0.9786345 (335.00848, 2527.58)(336.0111, 630.015)(337.0028, 599.0) 2 336.0161 336.0161@0.9786345 - 1100.9861@0.9400303 0.9400303 (1099.9784, 1900.9772) 7 1100.9861 1100.9861@0.9400303 - 179.9848@0.9387618 0.9387618 (358.96155, 2288.658)(178.97748, 5198.55) 6 179.9848 179.9848@0.9387618 - 426.1161@0.9778452 0.9778452 (425.109, 2329.18)(426.1118, 1495.31) 3 426.1161 426.1161@0.9778452 - 1357.2528@1.0170139 1.0170139 (1356.2457, 1603.2935)(1357.2445, 3184.465)(1358.2427, 2986.87)(1359.2455, 1433.55)(1360.2423, 1116.0) 3 1357.2528 1357.2528@1.0170139 - 730.1857@1.0225854 1.0225854 (729.1782, 1200.575)(730.1781, 1109.88)(731.1773, 786.45) 2 730.1857 730.1857@1.0225854 - 766.1033@1.0254158 1.0254158 (765.0955, 4757.495)(766.0966, 2396.79)(767.0945, 2079.665) 4 766.1033 766.1033@1.0254158 - 603.4531@1.0450139 1.0450139 (602.44556, 1821.226)(603.4479, 895.74805) 5 603.4531 603.4531@1.0450139 - 508.1262@1.0365585 1.0365585 (507.1189, 1639.67)(508.1228, 765.73) 1 508.1262 508.1262@1.0365585 - 616.0679@1.0381783 1.0381783 (615.0599, 1889.2334)(616.0609, 1608.89)(617.0581, 4780.17) 3 616.0679 616.0679@1.0381783 - 542.0494@1.0375582 1.0375582 (541.0422, 1978.67)(542.0426, 805.99)(543.0389, 2442.4)(544.0387, 784.84) 1 542.0494 542.0494@1.0375582 - 604.0139@1.0375582 1.0375582 (603.0066, 1817.69) 1 604.0139 604.0139@1.0375582 - 619.0655@1.038558 1.038558 (618.0582, 2464.91)(619.0467, 1873.71) 1 619.0655 619.0655@1.038558 - 462.1225@1.1240016 1.1240016 (461.1153, 1508.48)(462.11914, 657.1)(443.1073, 704.38) 4 462.1225 462.1225@1.1240016 - 582.1474@1.0435565 1.0435565 (581.1401, 1325.72) 1 582.1474 582.1474@1.0435565 - 546.031@1.0465555 1.0465555 (545.0237, 1331.62)(546.0218, 648.09) 1 546.031 546.031@1.0465555 - 522.0904@1.0485548 1.0485548 (521.0831, 2035.19) 1 522.0904 522.0904@1.0485548 - 284.0033@1.057552 1.057552 (282.996, 1896.3) 1 284.0033 284.0033@1.057552 - 428.0998@1.0740311 1.0740311 (427.09238, 1952.7981)(428.0944, 687.76337)(429.09, 2224.5151)(430.0989, 0.0) 11 428.0998 428.0998@1.0740311 - 390.0834@1.0585517 1.0585517 (389.0761, 3971.06)(390.0771, 1325.75) 1 390.0834 390.0834@1.0585517 - 436.0895@1.0595514 1.0595514 (435.0822, 2245.54) 1 436.0895 436.0895@1.0595514 - 624.9273@1.0607601 1.0607601 (623.9218, 2683.4023)(624.9246, 698.44) 4 624.9273 624.9273@1.0607601 - 420.0577@1.0604388 1.0604388 (419.05087, 3116.7751)(420.0515, 1243.23) 6 420.0577 420.0577@1.0604388 - 536.0028@1.0645499 1.0645499 (534.9955, 1438.28) 1 536.0028 536.0028@1.0645499 - 508.0302@1.0659661 1.0659661 (507.02716, 1526.365)(508.0239, 692.92)(509.026, 1329.33) 2 508.0302 508.0302@1.0659661 - 510.0315@1.0655495 1.0655495 (509.0243, 1158.6)(510.0238, 634.14) 1 510.0315 510.0315@1.0655495 - 373.1237@1.0703423 1.0703423 (372.11703, 1749.0988) 8 373.1237 373.1237@1.0703423 - 1000.9255@1.0716885 1.0716885 (999.91907, 1358.082) 5 1000.9255 1000.9255@1.0716885 - 528.9808@1.071849 1.071849 (527.9732, 1990.533)(528.98126, 879.6025)(529.9783, 4898.765)(530.9851, 1525.555)(531.9857, 6060.987)(532.9881, 1731.9)(533.9934, 3941.29)(534.9929, 1075.175) 7 528.9808 528.9808@1.071849 - 467.0879@1.0680096 1.0680096 (466.08008, 1217.0449)(467.08804, 823.72)(468.08, 1410.68) 4 467.0879 467.0879@1.0680096 - 500.1442@1.0841938 1.0841938 (499.13324, 1373.047)(500.1397, 704.8275)(501.1433, 1316.885) 7 500.1442 500.1442@1.0841938 - 405.1699@1.0715477 1.0715477 (404.1626, 1812.36)(405.1706, 1128.07) 1 405.1699 405.1699@1.0715477 - 506.9776@1.0732595 1.0732595 (505.97052, 3926.2202)(506.9728, 881.68994)(507.96915, 2337.7468) 4 506.9776 506.9776@1.0732595 - 178.8635@1.0740323 1.0740323 (177.8555, 1423.095) 2 178.8635 178.8635@1.0740323 - 326.2814@1.104152 1.104152 (325.27338, 2415.7922)(326.2768, 1022.68)(307.2639, 4223.66)(308.2664, 1117.98) 5 326.2814 326.2814@1.104152 - 312.1758@1.0756515 1.0756515 (659.3228, 962.0)(311.1685, 61149.176)(312.17172, 12133.352)(313.1682, 4169.5522)(314.1702, 894.7) 6 312.1758 312.1758@1.0756515 - 399.141@1.0762955 1.0762955 (398.1342, 2244.79) 3 399.141 399.141@1.0762955 - 334.1778@1.0755464 1.0755464 (333.1706, 2272.81) 1 334.1778 334.1778@1.0755464 - 632.4753@1.0765461 1.0765461 (631.468, 2324.08)(632.4791, 1218.36)(633.4765, 1081.37) 1 632.4753 632.4753@1.0765461 - 573.4422@1.0765461 1.0765461 (572.4349, 1993.82) 1 573.4422 573.4422@1.0765461 - 620.2916@1.076434 1.076434 (619.2851, 2790.4702)(620.2886, 1154.8971)(621.28937, 2535.477)(622.2888, 965.3467)(623.3023, 1433.11)(601.275, 4694.18)(602.27954, 1528.6299)(603.2843, 4816.295)(604.2871, 1664.06)(605.2937, 3636.73) 7 620.2916 620.2916@1.076434 - 590.2927@1.0765461 1.0765461 (589.2854, 1611.92) 1 590.2927 590.2927@1.0765461 - 534.2852@1.0754898 1.0754898 (569.2523, 1344.825)(533.2759, 1868.6091)(534.27655, 896.4666)(535.27814, 1528.04)(515.2676, 1359.13) 10 534.2852 534.2852@1.0754898 - 260.9703@1.0761019 1.0761019 (259.96313, 7781.825)(260.96503, 1402.435) 2 260.9703 260.9703@1.0761019 - 626.3213@1.0805113 1.0805113 (625.3146, 1885.12)(626.314, 799.92)(627.3147, 3196.11)(607.3021, 2250.8)(608.3129, 1204.95) 2 626.3213 626.3213@1.0805113 - 386.337@1.0775458 1.0775458 (385.3303, 994.35)(367.3187, 1023.01) 1 386.337 386.337@1.0775458 - 444.1716@1.0773435 1.0773435 (443.1663, 3044.8376)(444.17004, 1309.2466)(445.17673, 1455.4967)(446.1889, 781.67)(447.1974, 1644.05) 8 444.1716 444.1716@1.0773435 - 441.0815@1.0785455 1.0785455 (440.0743, 1304.88) 1 441.0815 441.0815@1.0785455 - 281.166@1.0785455 1.0785455 (280.1587, 1502.92) 1 281.166 281.166@1.0785455 - 578.4334@1.0795453 1.0795453 (577.4261, 1945.46) 1 578.4334 578.4334@1.0795453 - 452.3824@1.0779668 1.0779668 (451.37524, 2418.1934) 3 452.3824 452.3824@1.0779668 - 496.4105@1.0863409 1.0863409 (495.40457, 1934.8766)(496.40756, 911.79004) 3 496.4105 496.4105@1.0863409 - 548.2822@1.1059844 1.1059844 (547.2788, 1928.76)(548.2767, 953.17)(549.2653, 2221.82)(550.2789, 576.77)(551.2728, 1755.02) 2 548.2822 548.2822@1.1059844 - 630.3189@1.0791156 1.0791156 (629.31323, 2304.5715)(630.31665, 1264.3666)(631.3192, 2056.97)(632.32837, 906.50665)(633.3477, 2087.16) 6 630.3189 630.3189@1.0791156 - 339.1682@1.1004583 1.1004583 (338.16095, 3025.748)(339.16315, 1658.0149) 5 339.1682 339.1682@1.1004583 - 442.1596@1.1032242 1.1032242 (441.14917, 6716.782)(442.16058, 2994.5542)(443.1443, 1940.32)(423.1444, 3930.74)(424.1529, 1267.94)(425.1474, 4058.93)(426.1649, 757.72)(427.1603, 1164.78) 7 442.1596 442.1596@1.1032242 - 623.2959@1.0763367 1.0763367 (622.28595, 1593.2832) 3 623.2959 623.2959@1.0763367 - 598.3196@1.0805448 1.0805448 (597.3123, 1666.62) 1 598.3196 598.3196@1.0805448 - 276.2086@1.0805846 1.0805846 (551.4068, 1704.595)(552.4118, 1091.03)(275.2015, 3702.2)(276.2051, 1157.8534) 12 276.2086 276.2086@1.0805846 - 276.2414@1.0815445 1.0815445 (275.2341, 1039.18) 1 276.2414 276.2414@1.0815445 - 602.4316@1.0815445 1.0815445 (601.4243, 1488.47)(602.439, 994.47)(603.4348, 1607.16) 1 602.4316 602.4316@1.0815445 - 398.0771@1.0825425 1.0825425 (397.06946, 2624.942)(398.0719, 752.45) 6 398.0771 398.0771@1.0825425 - 694.4394@1.0898167 1.0898167 (693.4288, 2587.1453)(694.4326, 1175.1334)(695.4448, 1777.49)(696.4509, 942.85) 6 694.4394 694.4394@1.0898167 - 632.3949@1.074863 1.074863 (631.38135, 1962.7899)(632.3817, 987.49286)(633.3885, 1578.1031) 8 632.3949 632.3949@1.074863 - 274.2291@1.0820985 1.0820985 (273.222, 2523.0461) 5 274.2291 274.2291@1.0820985 - 328.1346@1.0805626 1.0805626 (327.1285, 3150.954)(328.12988, 1218.244) 8 328.1346 328.1346@1.0805626 - Decoside 1.0874441 C08860 Decoside [ C30 H42 O9, mfg=47.60, db=34.72, overall=41.16, CAS ID=111508-63-5, KEGG ID=C08860, METLIN ID=67229 ] 111508-63-5 (581.2524, 1269.8)(545.2796, 2342.6401)(546.28845, 959.39)(547.28625, 2531.195)(548.284, 485.49)(549.2922, 1675.39) 5 546.2846 Decoside - 612.4952@1.1004955 1.1004955 (611.4882, 2337.0232)(612.49194, 1245.8099)(593.4776, 9912.01)(594.4813, 4018.58)(595.4903, 2465.85) 6 612.4952 612.4952@1.1004955 - 608.3324@1.0825675 1.0825675 (607.32245, 2027.615)(608.3168, 898.245) 2 608.3324 608.3324@1.0825675 - 528.4166@1.0815678 1.0815678 (527.4081, 2490.725)(528.4078, 1075.59) 2 528.4166 528.4166@1.0815678 - 240.0672@1.0829837 1.0829837 (239.05988, 7399.62)(240.06165, 1944.99)(241.05925, 1450.95) 4 240.0672 240.0672@1.0829837 - 336.2298@1.0851077 1.0851077 (371.1989, 4445.035)(372.20367, 1669.475)(335.2224, 17581.143)(336.2256, 4230.31)(317.2121, 72050.42)(318.2154, 15597.77) 4 336.2298 336.2298@1.0851077 - Valnemulin 1.0875113 C12066 Valnemulin [ C31 H52 N2 O5 S, mfg=44.75, db=45.26, overall=45.00, CAS ID=101312-92-9, KEGG ID=C12066, METLIN ID=69285 ] 101312-92-9 (599.32776, 2048.3616)(600.3308, 991.3409)(601.3308, 2454.0527)(602.33167, 959.65607)(603.34576, 1568.345)(581.315, 1898.18)(582.3166, 1141.87)(583.324, 1453.54) 14 600.3347 Valnemulin - 529.2849@1.0835671 1.0835671 (528.27783, 1973.77) 2 529.2849 529.2849@1.0835671 - 396.3225@1.081308 1.081308 (395.31445, 3654.2002)(396.3176, 1080.44) 2 396.3225 396.3225@1.081308 - 378.0908@1.0845437 1.0845437 (377.0835, 2248.79) 1 378.0908 378.0908@1.0845437 - 524.2514@1.0824649 1.0824649 (559.2217, 1182.13)(523.2415, 1760.741)(524.2424, 755.42114)(525.2544, 1722.4532)(526.2581, 505.48)(527.2681, 3930.77) 10 524.2514 524.2514@1.0824649 - 346.1798@1.1223136 1.1223136 (345.17343, 5375.397)(346.17676, 1546.8501) 3 346.1798 346.1798@1.1223136 - 222.1253@1.0845437 1.0845437 (443.2431, 2849.16)(444.2471, 973.97)(221.1181, 4406.96) 1 222.1253 222.1253@1.0845437 - 180.0784@1.0963458 1.0963458 (395.1285, 1812.66)(359.1504, 1265.67)(179.07101, 2388.1575)(180.075, 805.02) 8 180.0784 180.0784@1.0963458 - 646.3763@1.0947881 1.0947881 (645.3649, 1503.1351)(646.36707, 812.376)(627.3604, 1769.55) 6 646.3763 646.3763@1.0947881 - 649.459@1.0845973 1.0845973 (648.4518, 3025.992)(649.46063, 1786.1859)(650.4619, 958.865) 5 649.459 649.459@1.0845973 - 444.3234@1.0985891 1.0985891 (443.31494, 3286.4402)(444.31927, 1531.7673) 6 444.3234 444.3234@1.0985891 - 322.2485@1.0901322 1.0901322 (321.24203, 18044.975)(322.24576, 4073.7063) 3 322.2485 322.2485@1.0901322 - 654.447@1.0880194 1.0880194 (653.4403, 2105.6821)(654.44653, 1058.1641) 5 654.447 654.447@1.0880194 - 198.0683@1.0977651 1.0977651 (197.06107, 6754.724)(198.0645, 5190.96) 8 198.0683 198.0683@1.0977651 - 422.1309@1.0943034 1.0943034 (421.12448, 3861.3538)(422.13324, 1397.977)(423.1372, 6766.19)(424.1529, 1516.41) 11 422.1309 422.1309@1.0943034 - 394.2331@1.0937301 1.0937301 (393.2263, 2364.7532)(394.22668, 984.625) 3 394.2331 394.2331@1.0937301 - 480.134@1.1069331 1.1069331 (479.12628, 2450.67)(480.1364, 1164.12)(481.1281, 3235.33) 2 480.134 480.134@1.1069331 - 461.162@1.0981892 1.0981892 (496.1315, 1243.56)(460.15558, 3009.2156)(461.1573, 1564.28)(462.14764, 790.66003) 7 461.162 461.162@1.0981892 - 224.1762@1.0935392 1.0935392 (483.32553, 1250.36)(447.3462, 2285.95)(448.3493, 843.17)(223.16913, 2639.4502)(224.1681, 779.53) 4 224.1762 224.1762@1.0935392 - 362.122@1.0993181 1.0993181 (361.11426, 4055.0999)(362.1185, 1472.92)(363.1156, 1125.04) 3 362.122 362.122@1.0993181 - 186.1252@1.0965515 1.0965515 (371.24268, 2158.295)(185.11806, 3295.5442)(186.1204, 583.91) 5 186.1252 186.1252@1.0965515 - 406.2699@1.1045375 1.1045375 (405.2626, 1707.89) 1 406.2699 406.2699@1.1045375 - 304.0247@1.1040177 1.1040177 (303.01697, 6771.02)(304.0219, 1699.31) 2 304.0247 304.0247@1.1040177 - 632.4637@1.105537 1.105537 (631.4564, 1244.82) 1 632.4637 632.4637@1.105537 - 196.1097@1.1267979 1.1267979 (427.18982, 2024.7968)(428.1911, 1767.44)(429.1949, 4711.05)(430.206, 2354.87)(431.2073, 702.36)(391.21225, 4688.4883)(392.21625, 1376.682)(195.10236, 3540.7126)(196.10504, 1027.455) 8 196.1097 196.1097@1.1267979 - 456.2381@1.1075122 1.1075122 (455.23074, 2244.375)(456.2191, 932.06) 2 456.2381 456.2381@1.1075122 - 302.1864@1.107011 1.107011 (301.1789, 3432.0947)(302.18228, 1016.2601) 6 302.1864 302.1864@1.107011 - 396.2827@1.1091653 1.1091653 (395.2754, 20193.057)(396.2781, 4783.6787)(397.27017, 1564.0083) 7 396.2827 396.2827@1.1091653 - 304.2397@1.1061587 1.1061587 (303.23254, 5896.14)(304.2365, 2220.42) 2 304.2397 304.2397@1.1061587 - 200.1399@1.132431 1.132431 (199.13245, 2203.33)(200.1362, 884.38) 2 200.1399 200.1399@1.132431 - 380.2547@1.1193458 1.1193458 (379.24484, 2123.78)(380.245, 647.82)(361.2371, 4724.38)(362.2405, 1185.82) 2 380.2547 380.2547@1.1193458 - 356.1987@1.1180245 1.1180245 (391.1708, 1646.92)(355.1925, 5276.2183)(356.19595, 1608.2601) 6 356.1987 356.1987@1.1180245 - 312.1758@1.1141919 1.1141919 (311.1687, 56881.227)(312.1719, 12366.48)(313.17764, 7412.73)(314.1779, 1622.45) 2 312.1758 312.1758@1.1141919 - 493.1997@1.1196733 1.1196733 (492.19186, 1187.46) 2 493.1997 493.1997@1.1196733 - 270.2194@1.1149638 1.1149638 (539.4306, 2395.6)(540.434, 903.21)(269.21194, 10127.705)(270.21518, 1991.5859) 10 270.2194 270.2194@1.1149638 - 276.2084@1.1199136 1.1199136 (275.20123, 3182.5032)(276.2037, 1267.47) 3 276.2084 276.2084@1.1199136 - 428.2052@1.1243562 1.1243562 (427.19308, 2002.7301)(428.192, 1193.22)(429.1952, 6111.49)(430.2026, 2521.43) 3 428.2052 428.2052@1.1243562 - 225.0783@1.1235315 1.1235315 (224.0711, 1993.65) 1 225.0783 225.0783@1.1235315 - 448.1456@1.113552 1.113552 (447.13712, 3235.512)(448.13956, 1156.9733)(449.13916, 3012.11)(450.1382, 1258.5)(451.1519, 1830.52) 5 448.1456 448.1456@1.113552 - 478.3291@1.1363977 1.1363977 (513.3016, 1703.84)(514.3074, 815.82)(477.3215, 2214.1301)(478.32346, 1032.0249) 3 478.3291 478.3291@1.1363977 - 524.1465@1.1233243 1.1233243 (523.1423, 1417.7914)(524.1358, 924.63995)(505.1275, 1539.62)(506.1195, 870.45)(507.1367, 900.73) 7 524.1465 524.1465@1.1233243 - 224.9608@1.1265306 1.1265306 (223.9536, 1172.66) 1 224.9608 224.9608@1.1265306 - 457.1398@1.1257282 1.1257282 (492.109, 3446.54)(456.13428, 2112.396)(457.1484, 1544.43) 5 457.1398 457.1398@1.1257282 - 418.3027@1.1276534 1.1276534 (417.29602, 9744.105)(418.30045, 2921.075) 2 418.3027 418.3027@1.1276534 - 380.2158@1.1265831 1.1265831 (379.2068, 4413.265)(380.20844, 1282.0249)(381.193, 2201.08) 2 380.2158 380.2158@1.1265831 - 462.7998@1.1295297 1.1295297 (461.7925, 878.36) 1 462.7998 462.7998@1.1295297 - 480.1342@1.1528845 1.1528845 (479.12827, 1927.5934)(480.1361, 910.55)(481.1283, 1795.68) 3 480.1342 480.1342@1.1528845 - 274.2394@1.1355278 1.1355278 (273.2322, 1024.28) 1 274.2394 274.2394@1.1355278 - 595.0921@1.1365275 1.1365275 (594.0848, 1769.72) 1 595.0921 595.0921@1.1365275 - 424.209@1.1375272 1.1375272 (423.2017, 2572.43)(424.2149, 1204.33) 1 424.209 424.209@1.1375272 - 365.2634@1.1375272 1.1375272 (364.2561, 1263.2) 1 365.2634 365.2634@1.1375272 - 348.3021@1.1233169 1.1233169 (347.29474, 1197.93) 2 348.3021 348.3021@1.1233169 - 465.3526@1.1385269 1.1385269 (464.3454, 2015.95) 1 465.3526 465.3526@1.1385269 - 266.2232@1.1052951 1.1052951 (265.21735, 1508.615) 2 266.2232 266.2232@1.1052951 - 300.229@1.1310902 1.1310902 (299.22183, 3103.1)(300.2256, 1022.91504)(301.2166, 1620.43) 5 300.229 300.229@1.1310902 - 437.0952@1.1439342 1.1439342 (472.0637, 1397.14)(436.08777, 1010.45337) 3 437.0952 437.0952@1.1439342 - 475.0685@1.1437069 1.1437069 (474.06284, 1491.35)(475.0726, 674.02) 3 475.0685 475.0685@1.1437069 - 324.2266@1.1339604 1.1339604 (323.21988, 2389.8274) 4 324.2266 324.2266@1.1339604 - 308.1987@1.1554532 1.1554532 (343.1644, 929.15)(307.19116, 7040.1187)(308.19464, 1683.892)(289.18, 2518.6) 6 308.1987 308.1987@1.1554532 - 536.4068@1.1185884 1.1185884 (535.3988, 2919.3)(536.4013, 1169.31) 2 536.4068 536.4068@1.1185884 - 396.179@1.2041943 1.2041943 (395.16956, 1649.1699)(396.1823, 1003.11)(377.1625, 3976.33)(378.1641, 1503.49) 2 396.179 396.179@1.2041943 - 324.2657@1.1587328 1.1587328 (323.25833, 2058.367) 6 324.2657 324.2657@1.1587328 - 290.1867@1.1705054 1.1705054 (289.17926, 2026.275) 2 290.1867 290.1867@1.1705054 - 256.2015@1.1634828 1.1634828 (511.3977, 622.92)(255.19417, 1878.2146) 9 256.2015 256.2015@1.1634828 - 495.1168@1.1488376 1.1488376 (494.1079, 1680.375) 2 495.1168 495.1168@1.1488376 - 336.1607@1.1821837 1.1821837 (335.15186, 2226.8025)(336.1554, 897.77) 4 336.1607 336.1607@1.1821837 - 490.3458@1.177064 1.177064 (489.33954, 3123.665)(490.3566, 767.3) 2 490.3458 490.3458@1.177064 - 380.1827@1.19144 1.19144 (415.1537, 899.56)(379.17557, 2696.8699)(380.17822, 872.66) 3 380.1827 380.1827@1.19144 - 504.3436@1.1892695 1.1892695 (503.33496, 1082.595)(485.3258, 1683.74)(486.3283, 873.64) 2 504.3436 504.3436@1.1892695 - 469.1947@1.2062027 1.2062027 (468.18625, 1221.175) 2 469.1947 469.1947@1.2062027 - 367.0516@1.1791692 1.1791692 (366.0442, 1791.6934) 3 367.0516 367.0516@1.1791692 - 180.1513@1.1825134 1.1825134 (179.1441, 1841.75) 1 180.1513 180.1513@1.1825134 - 238.1565@1.1855124 1.1855124 (237.1492, 7415.84)(238.152, 1211.31) 1 238.1565 238.1565@1.1855124 - 502.3212@1.1327899 1.1327899 (501.31494, 1204.2949)(502.323, 793.58)(503.3205, 2428.69)(504.3218, 811.66) 2 502.3212 502.3212@1.1327899 - 486.3341@1.1979673 1.1979673 (485.32666, 2864.5637)(486.32825, 1158.1333)(487.33414, 996.25665) 11 486.3341 486.3341@1.1979673 - 487.2066@1.1965091 1.1965091 (486.1993, 1009.11) 1 487.2066 487.2066@1.1965091 - 250.1577@1.197268 1.197268 (499.3095, 2192.58)(500.3105, 1050.76)(501.3158, 729.46)(249.14954, 2459.1335)(250.14694, 815.11) 3 250.1577 250.1577@1.197268 - 403.2386@1.2123978 1.2123978 (402.2312, 3583.11)(403.23608, 2336.71) 4 403.2386 403.2386@1.2123978 - 334.2117@1.2295249 1.2295249 (369.1778, 682.6)(333.20563, 1764.435) 2 334.2117 334.2117@1.2295249 - 238.157@1.2274997 1.2274997 (511.2861, 966.15)(237.1487, 1799.93) 1 238.157 238.157@1.2274997 - 491.3633@1.2304987 1.2304987 (490.356, 1004.58) 1 491.3633 491.3633@1.2304987 - 329.1684@1.2514924 1.2514924 (328.1611, 1498.32) 1 329.1684 329.1684@1.2514924 - 284.1209@1.2544914 1.2544914 (283.1137, 1270.53) 1 284.1209 284.1209@1.2544914 - 224.1047@1.201524 1.201524 (483.1768, 619.05)(223.09717, 2725.522)(224.09634, 1262.0801)(205.087, 4695.72)(206.0896, 1058.56) 5 224.1047 224.1047@1.201524 - 404.0249@1.2628397 1.2628397 (403.01736, 2135.5142) 5 404.0249 404.0249@1.2628397 - 196.8183@1.2731254 1.2731254 (195.81116, 12026.09)(196.8114, 657.815)(197.80829, 16895.309) 2 196.8183 196.8183@1.2731254 - 223.1209@1.3074756 1.3074756 (222.1136, 1390.05) 1 223.1209 223.1209@1.3074756 - 146.094@1.3369241 1.3369241 (145.08676, 1340.49) 2 146.094 146.094@1.3369241 - 654.3077@1.3384664 1.3384664 (653.3005, 1624.6) 1 654.3077 654.3077@1.3384664 - 286.178@1.3685076 1.3685076 (285.1704, 1984.325) 2 286.178 286.178@1.3685076 - 375.207@1.2746537 1.2746537 (374.19937, 2297.315) 4 375.207 375.207@1.2746537 - 229.1681@1.3755907 1.3755907 (228.16055, 13913.344)(229.16315, 2274.789) 10 229.1681 229.1681@1.3755907 - 333.1972@1.4004483 1.4004483 (332.1899, 1663.71) 1 333.1972 333.1972@1.4004483 - 378.2397@1.4357166 1.4357166 (377.2324, 2311.6501)(378.23596, 1078.99) 3 378.2397 378.2397@1.4357166 - 604.6649@1.4529992 1.4529992 (603.65784, 1937.455) 4 604.6649 604.6649@1.4529992 - 570.686@1.4519762 1.4519762 (605.6552, 2769.125)(569.6783, 1080.2151) 12 570.686 570.686@1.4519762 - 370.956@1.480446 1.480446 (369.94882, 3137.077)(370.9505, 594.8) 3 370.956 370.956@1.480446 - 586.7502@1.455474 1.455474 (585.7431, 1486.3701)(586.7466, 778.23)(587.7416, 1031.75) 4 586.7502 586.7502@1.455474 - 97.0274@1.462094 1.462094 (96.02017, 2077.807) 3 97.0274 97.0274@1.462094 - 241.9821@1.4605905 1.4605905 (240.97464, 2061.0579) 5 241.9821 241.9821@1.4605905 - GW 409544 1.4643068 C15623 GW 409544 [ C31 H30 N2 O5, mfg=70.04, db=69.66, overall=69.85, CAS ID=258345-41-4, KEGG ID=C15623, METLIN ID=70982 ] 258345-41-4 (509.20685, 2367.056)(510.20953, 920.86664) 21 510.2142 GW 409544 - 392.9372@1.470939 1.470939 (391.93088, 1107.3099) 3 392.9372 392.9372@1.470939 - 407.2751@1.4743047 1.4743047 (406.26758, 4685.05) 2 407.2751 407.2751@1.4743047 - 104.0471@1.5106323 1.5106323 (103.03997, 2676.4534) 9 104.0471 104.0471@1.5106323 - 258.0859@1.5393728 1.5393728 (293.0555, 1140.9929)(257.07812, 1887.7285) 13 258.0859 258.0859@1.5393728 - 141.0174@1.5781617 1.5781617 (140.0106, 2275.0366)(141.0198, 665.92) 3 141.0174 141.0174@1.5781617 - 546.3215@1.5107574 1.5107574 (545.314, 4086.7832)(546.3179, 1516.19)(547.3177, 840.25) 3 546.3215 546.3215@1.5107574 - 304.0903@1.5293874 1.5293874 (303.08444, 1058.8066) 3 304.0903 304.0903@1.5293874 - 255.1918@1.5404091 1.5404091 (254.1846, 1603.72) 1 255.1918 255.1918@1.5404091 - 300.2663@1.5163659 1.5163659 (299.2589, 2218.76)(300.2631, 1025.59) 2 300.2663 300.2663@1.5163659 - 337.9827@1.5774829 1.5774829 (336.97556, 2009.0126)(337.97583, 857.66003) 8 337.9827 337.9827@1.5774829 - 141.9722@1.5685471 1.5685471 (140.96466, 1317.8143) 7 141.9722 141.9722@1.5685471 - 392.0702@1.5659107 1.5659107 (391.06335, 1515.775)(392.0657, 872.12) 6 392.0702 392.0702@1.5659107 - 421.1009@1.5664824 1.5664824 (420.09442, 2069.266)(421.0955, 884.39) 5 421.1009 421.1009@1.5664824 - 434.0654@1.5664343 1.5664343 (433.05804, 6502.045) 2 434.0654 434.0654@1.5664343 - 507.0068@1.5744 1.5744 (505.9995, 1074.78) 1 507.0068 507.0068@1.5744 - 98.0117@1.4854356 1.4854356 (97.00435, 2866.6028) 7 98.0117 98.0117@1.4854356 - 70.0168@1.5782295 1.5782295 (69.0093, 3270.7068) 3 70.0168 70.0168@1.5782295 - 277.9323@1.5823978 1.5823978 (276.925, 1147.68) 1 277.9323 277.9323@1.5823978 - 609.0541@1.5845497 1.5845497 (608.04724, 1203.895) 2 609.0541 609.0541@1.5845497 - 10-Oxabenzo[def]chrysen-9-one - 1.5784571 1.5784571 C18281 10-Oxabenzo[def]chrysen-9-one [ C19 H10 O2, mfg=41.96, db=53.92, overall=47.94, KEGG ID=C18281, METLIN ID=72125 ] (305.0388, 3282.3838)(306.04138, 955.325) 13 306.046 10-Oxabenzo[def]chrysen-9-one - 1.5784571 - 596.2133@1.5811019 1.5811019 (595.20605, 2025.65)(596.2101, 803.68) 4 596.2133 596.2133@1.5811019 - 1003.1222@1.5822567 1.5822567 (1002.1155, 1433.0482)(1003.11316, 767.23627) 12 1003.1222 1003.1222@1.5822567 - 242.1509@1.5850933 1.5850933 (241.14342, 1625.9155) 11 242.1509 242.1509@1.5850933 - 675.2048@1.5871058 1.5871058 (674.19763, 1212.9833)(675.1986, 569.14) 3 675.2048 675.2048@1.5871058 - 397.0335@1.5864716 1.5864716 (396.02594, 1467.69) 2 397.0335 397.0335@1.5864716 - 412.0832@1.6033922 1.6033922 (411.076, 26398.61)(412.0782, 4847.23) 1 412.0832 412.0832@1.6033922 - 204.9736@1.6103904 1.6103904 (203.9663, 1236.81) 1 204.9736 204.9736@1.6103904 - 98.0116@1.6197169 1.6197169 (97.0044, 2004.884) 5 98.0116 98.0116@1.6197169 - 516.2749@1.6823722 1.6823722 (515.2676, 2491.59)(516.2692, 890.8) 1 516.2749 516.2749@1.6823722 - 466.2454@1.6952453 1.6952453 (465.23816, 3003.5151)(466.24167, 1000.94507)(467.23782, 1102.8975) 4 466.2454 466.2454@1.6952453 - 816.5727@1.6926856 1.6926856 (815.56647, 1366.26) 2 816.5727 816.5727@1.6926856 - 495.1286@1.7085526 1.7085526 (494.12024, 1584.78) 4 495.1286 495.1286@1.7085526 - 190.1207@1.7067282 1.7067282 (189.11319, 2185.485) 4 190.1207 190.1207@1.7067282 - 83.0372@1.7116565 1.7116565 (82.03008, 2436.0798) 6 83.0372 83.0372@1.7116565 - 516.2757@1.7145051 1.7145051 (515.2682, 3353.685)(516.27185, 1099.97)(517.2818, 1473.56) 2 516.2757 516.2757@1.7145051 - 266.1541@1.7223625 1.7223625 (531.2991, 6467.54)(532.3026, 2118.94)(533.2992, 700.69)(265.1479, 3794.69)(266.1511, 969.67) 1 266.1541 266.1541@1.7223625 - 518.2901@1.7263615 1.7263615 (517.2828, 2063.24) 1 518.2901 518.2901@1.7263615 - 203.0043@1.8511246 1.8511246 (201.99718, 1577.7115) 6 203.0043 203.0043@1.8511246 - 186.0146@1.8693296 1.8693296 (185.0073, 1143.19) 1 186.0146 186.0146@1.8693296 - 257.9691@1.8799312 1.8799312 (256.96167, 1409.407) 10 257.9691 257.9691@1.8799312 - 271.2147@2.0233426 2.0233426 (270.20764, 2357.2737)(271.2117, 827.93) 8 271.2147 271.2147@2.0233426 - 217.0265@2.1172016 2.1172016 (216.01926, 1981.1099) 2 217.0265 217.0265@2.1172016 - 474.2761@2.0792913 2.0792913 (473.2688, 806.37) 1 474.2761 474.2761@2.0792913 - 248.0504@2.1268184 2.1268184 (247.04292, 7150.9434)(248.0457, 1071.71)(249.03145, 1736.535) 6 248.0504 248.0504@2.1268184 - 235.0576@2.123285 2.123285 (234.0504, 972.48) 1 235.0576 235.0576@2.123285 - 378.2021@2.124285 2.124285 (377.1948, 1215.72) 1 378.2021 378.2021@2.124285 - 364.1893@2.1209328 2.1209328 (363.1805, 1266.8734)(364.183, 741.72) 3 364.1893 364.1893@2.1209328 - 460.1565@2.1552806 2.1552806 (459.1493, 1066.18) 1 460.1565 460.1565@2.1552806 - 183.9574@2.1625211 2.1625211 (182.94995, 1474.8826) 4 183.9574 183.9574@2.1625211 - 310.0546@2.212927 2.212927 (345.0238, 4811.7)(346.0243, 1377.28)(347.0196, 2605.82)(309.0465, 1924.654)(310.0451, 796.68) 5 310.0546 310.0546@2.212927 - 208.8445@2.1828935 2.1828935 (207.83698, 1554.3538) 8 208.8445 208.8445@2.1828935 - 323.0783@2.2502697 2.2502697 (322.071, 1907.33)(323.0647, 1150.15)(324.0625, 1785.21) 1 323.0783 323.0783@2.2502697 - 194.9866@2.2652683 2.2652683 (193.9793, 2622.71) 1 194.9866 194.9866@2.2652683 - 332.1492@2.2079291 2.2079291 (367.1173, 1421.24)(331.1459, 1237.465) 2 332.1492 332.1492@2.2079291 - 326.0496@2.2952657 2.2952657 (325.0424, 894.21) 1 326.0496 326.0496@2.2952657 - 309.9974@2.4042587 2.4042587 (308.9902, 947.03) 1 309.9974 309.9974@2.4042587 - 121.9843@2.4136648 2.4136648 (120.977, 1062.12) 2 121.9843 121.9843@2.4136648 - 1412.292@2.4872563 2.4872563 (1411.2847, 871.77)(1412.2819, 935.17) 1 1412.292 1412.292@2.4872563 - 398.9577@2.4373245 2.4373245 (397.95062, 1133.945) 2 398.9577 398.9577@2.4373245 - 92.974@2.5472565 2.5472565 (91.9668, 1055.02) 1 92.974 92.974@2.5472565 - 266.0074@2.5750682 2.5750682 (265.0001, 2513.0598) 3 266.0074 266.0074@2.5750682 - 945.5191@2.5612566 2.5612566 (944.5119, 1051.8) 1 945.5191 945.5191@2.5612566 - 369.9997@2.5652566 2.5652566 (368.9925, 2815.97)(369.994, 954.38) 1 369.9997 369.9997@2.5652566 - 621.5742@2.5900564 2.5900564 (620.5667, 850.81995) 2 621.5742 621.5742@2.5900564 - 486.2646@2.6602604 2.6602604 (485.2574, 2565.59)(486.2598, 945.57) 1 486.2646 486.2646@2.6602604 - 513.2754@2.7034695 2.7034695 (512.2681, 2100.8533)(513.2733, 884.29)(494.25735, 2836.01)(495.26074, 1028.59) 3 513.2754 513.2754@2.7034695 - 250.0669@2.6832619 2.6832619 (249.0596, 1270.7) 1 250.0669 250.0669@2.6832619 - 286.0407@2.7012632 2.7012632 (285.0335, 994.03) 1 286.0407 286.0407@2.7012632 - 201.1368@2.7146232 2.7146232 (200.12947, 3314.1367)(201.1324, 708.145) 3 201.1368 201.1368@2.7146232 - 430.0878@2.701981 2.701981 (429.07977, 993.60504) 4 430.0878 430.0878@2.701981 - 422.0965@2.744267 2.744267 (421.0892, 3770.24)(422.094, 930.92)(423.0884, 1366.15) 1 422.0965 422.0965@2.744267 - 224.069@2.7582686 2.7582686 (223.0617, 1829.09) 1 224.069 224.069@2.7582686 - 277.9965@2.8365078 2.8365078 (276.9894, 1152.35) 3 277.9965 277.9965@2.8365078 - 552.3651@2.7630184 2.7630184 (551.3579, 1941.4249)(552.3591, 849.67) 4 552.3651 552.3651@2.7630184 - 540.1663@2.7762704 2.7762704 (539.159, 2069.25)(540.1617, 991.68) 1 540.1663 540.1663@2.7762704 - 395.9772@2.7762704 2.7762704 (394.9699, 973.86) 1 395.9772 395.9772@2.7762704 - 511.2957@2.7854989 2.7854989 (510.28857, 1941.4033)(511.2909, 794.42)(512.2691, 909.79) 3 511.2957 511.2957@2.7854989 - 309.0893@2.8059657 2.8059657 (308.0817, 3920.28)(309.08813, 736.3875) 6 309.0893 309.0893@2.8059657 - 242.9597@2.8262768 2.8262768 (241.9525, 909.68) 1 242.9597 242.9597@2.8262768 - 309.0887@2.8666573 2.8666573 (308.0816, 3164.24)(309.0863, 919.34) 4 309.0887 309.0887@2.8666573 - 552.3659@2.8314009 2.8314009 (551.35815, 1445.6799)(552.3607, 761.36) 2 552.3659 552.3659@2.8314009 - 554.1678@2.8507495 2.8507495 (553.1616, 1344.46) 2 554.1678 554.1678@2.8507495 - 701.3263@2.9172914 2.9172914 (700.319, 2318.86)(701.3206, 950.2) 1 701.3263 701.3263@2.9172914 - 554.1683@2.9322944 2.9322944 (553.161, 1237.15) 1 554.1683 554.1683@2.9322944 - 411.1239@2.9673011 2.9673011 (410.1168, 903.09)(392.1059, 1104.14)(393.1021, 335.62) 1 411.1239 411.1239@2.9673011 - 430.089@2.9773033 2.9773033 (429.0817, 876.3) 1 430.089 430.089@2.9773033 - 304.0769@3.0293348 3.0293348 (303.07013, 1579.0844) 7 304.0769 304.0769@3.0293348 - 284.0758@3.0893307 3.0893307 (283.0685, 3507.75)(284.0687, 881.77) 1 284.0758 284.0758@3.0893307 - 270.0621@3.1528203 3.1528203 (269.05475, 5717.222)(270.0578, 977.53)(271.05206, 2357.845) 5 270.0621 270.0621@3.1528203 - 144.0536@3.1578848 3.1578848 (143.04626, 4517.518)(144.0491, 694.35) 6 144.0536 144.0536@3.1578848 - 514.2789@3.223373 3.223373 (513.2716, 3353.13) 1 514.2789 514.2789@3.223373 - 174.1085@3.2373776 3.2373776 (173.1012, 3379.35)(174.104, 544.09) 1 174.1085 174.1085@3.2373776 - 247.1038@3.216454 3.216454 (246.09601, 1639.425) 2 247.1038 247.1038@3.216454 - 218.0558@3.3699794 3.3699794 (217.04927, 7217.1274)(218.05286, 1174.6799)(219.04582, 2251.2666) 4 218.0558 218.0558@3.3699794 - 419.0773@3.4824848 3.4824848 (418.07, 789.25) 1 419.0773 419.0773@3.4824848 - 558.2582@3.5835404 3.5835404 (557.251, 2457.22) 1 558.2582 558.2582@3.5835404 - 724.4695@3.5975487 3.5975487 (723.4622, 1539.72)(724.4655, 1014.47) 1 724.4695 724.4695@3.5975487 - 543.3012@3.6164494 3.6164494 (542.2956, 1322.58) 2 543.3012 543.3012@3.6164494 - 1020.5743@3.6155593 3.6155593 (1019.5671, 3613.24)(1020.5705, 2515.62)(1021.5737, 1003.78) 1 1020.5743 1020.5743@3.6155593 - 611.3098@3.620186 3.620186 (610.30194, 1858.32)(611.3058, 875.85) 3 611.3098 611.3098@3.620186 - 286.9603@3.676218 3.676218 (285.95514, 3294.585)(286.9544, 1421.52) 2 286.9603 286.9603@3.676218 - 485.2796@3.716394 3.716394 (484.2728, 2966.38)(485.27667, 1346.5599) 2 485.2796 485.2796@3.716394 - 527.1578@3.7555938 3.7555938 (526.1504, 3911.5698)(527.1526, 1616.73) 2 527.1578 527.1578@3.7555938 - 504.1448@3.7657502 3.7657502 (503.1374, 1276.485) 2 504.1448 504.1448@3.7657502 - 498.2437@3.7669468 3.7669468 (497.23605, 2258.1013)(498.24, 822.988) 7 498.2437 498.2437@3.7669468 - 541.1727@3.7730975 3.7730975 (540.1658, 1923.335)(541.171, 830.03) 2 541.1727 541.1727@3.7730975 - 424.2033@3.7766662 3.7766662 (423.1961, 1299.78) 1 424.2033 424.2033@3.7766662 - 498.2431@3.7926066 3.7926066 (497.23575, 2834.9102)(498.2411, 1110.55) 2 498.2431 498.2431@3.7926066 - 387.2339@3.862731 3.862731 (386.2266, 1283.43) 1 387.2339 387.2339@3.862731 - 631.2071@3.887496 3.887496 (630.20056, 2236.375)(631.2044, 889.54)(632.199, 1352.38) 2 631.2071 631.2071@3.887496 - 653.2913@3.908463 3.908463 (652.2835, 1391.2)(653.2862, 735.28) 2 653.2913 653.2913@3.908463 - 622.289@3.9453127 3.9453127 (621.2813, 2738.09)(622.28516, 1042.312) 6 622.289 622.289@3.9453127 - 633.2038@3.9197772 3.9197772 (632.1965, 1468.01) 1 633.2038 633.2038@3.9197772 - 1031.581@4.0018477 4.0018477 (1030.5739, 1848.37) 1 1031.581 1031.581@4.0018477 - 651.2658@3.9378397 3.9378397 (650.25885, 1717.3726)(651.2642, 916.0) 4 651.2658 651.2658@3.9378397 - 649.2504@4.0199804 4.0199804 (648.2433, 1888.0901) 2 649.2504 649.2504@4.0199804 - 1086.6174@4.011998 4.011998 (1085.6094, 1484.925)(1086.6128, 972.45996)(1087.6237, 1613.36) 2 1086.6174 1086.6174@4.011998 - 1026.5508@4.012858 4.012858 (1025.5435, 7186.46)(1026.5472, 4369.04)(1027.5579, 6709.8)(1028.5612, 3548.92)(1029.5698, 2333.05) 1 1026.5508 1026.5508@4.012858 - 535.2574@4.019864 4.019864 (1105.4847, 1694.39)(1106.4873, 1055.62)(1107.4946, 2073.52)(1108.4961, 993.41)(1109.505, 850.87)(570.2268, 9912.05)(571.2296, 2821.9)(534.25, 970.01) 1 535.2574 535.2574@4.019864 - 627.3044@4.1039433 4.1039433 (626.2972, 1546.8) 1 627.3044 627.3044@4.1039433 - 573.2498@4.1064944 4.1064944 (572.24194, 2163.6467)(573.2461, 843.0)(574.2411, 1308.61) 3 573.2498 573.2498@4.1064944 - 656.2184@4.3216524 4.3216524 (655.2111, 3056.925)(656.21277, 1682.2051)(657.218, 1234.1951) 2 656.2184 656.2184@4.3216524 - 615.2156@4.3231525 4.3231525 (614.20776, 2978.205)(615.2132, 1367.45)(616.2128, 843.66) 2 615.2156 615.2156@4.3231525 - 702.2246@4.322153 4.322153 (701.21716, 1824.935)(702.2198, 694.91) 2 702.2246 702.2246@4.322153 - 695.2918@4.3226533 4.3226533 (694.2845, 1970.715)(695.2901, 829.01) 2 695.2918 695.2918@4.3226533 - 1589.8329@4.3231535 4.3231535 (1588.8259, 2325.04)(1589.8306, 2120.915)(1590.8298, 1404.575) 2 1589.8329 1589.8329@4.3231535 - 641.2374@4.322893 4.322893 (640.2308, 1565.64)(641.2342, 750.79)(642.2289, 742.91) 3 641.2374 641.2374@4.322893 - 529.3082@4.4142876 4.4142876 (528.301, 1335.18) 1 529.3082 529.3082@4.4142876 - 573.2482@4.5144167 4.5144167 (572.2409, 1862.75) 1 573.2482 573.2482@4.5144167 - 583.278@4.5194235 4.5194235 (582.2708, 2424.67)(583.2734, 910.73) 1 583.278 583.278@4.5194235 - 695.2924@4.591833 4.591833 (694.28503, 2039.4951)(695.2879, 778.775) 2 695.2924 695.2924@4.591833 - 1137.5378@4.5915227 4.5915227 (1136.5306, 1123.64)(1137.5338, 846.52) 1 1137.5378 1137.5378@4.5915227 - 622.2892@4.6007595 4.6007595 (621.2821, 1339.595)(622.2866, 701.86) 4 622.2892 622.2892@4.6007595 - 668.2535@4.5975313 4.5975313 (667.2462, 1005.46) 1 668.2535 668.2535@4.5975313 - 537.2726@4.5975313 4.5975313 (1109.5146, 2734.3)(1110.5199, 1523.01)(1111.5153, 1597.48)(536.2652, 1228.34) 1 537.2726 537.2726@4.5975313 - 1536.3481@4.61055 4.61055 (1535.341, 959.08) 1 1536.3481 1536.3481@4.61055 - 1534.345@4.61055 4.61055 (1533.3376, 1702.34) 1 1534.345 1534.345@4.61055 - 720.2558@4.613554 4.613554 (719.2485, 1215.14) 1 720.2558 720.2558@4.613554 - 995.076@4.6182256 4.6182256 (994.0687, 4376.8916)(995.07227, 1886.518)(996.0669, 5021.2217)(997.0701, 1839.1638)(998.0668, 1965.456)(999.0681, 937.82) 5 995.076 995.076@4.6182256 - 561.7237@4.6360183 4.6360183 (560.7156, 2413.4634) 3 561.7237 561.7237@4.6360183 - 614.7447@4.628659 4.628659 (613.7378, 5176.2065)(614.7394, 1858.47)(615.7358, 2665.48)(616.738, 189.68)(595.7301, 1001.0) 3 614.7447 614.7447@4.628659 - 524.7948@4.635686 4.635686 (523.7876, 5990.4346) 5 524.7948 524.7948@4.635686 - 559.8167@4.6464305 4.6464305 (558.80884, 3433.09)(559.8089, 1402.89) 3 559.8167 559.8167@4.6464305 - 1421.3673@4.646704 4.646704 (1420.3597, 3031.8801)(1421.3632, 1788.56)(1422.3578, 4418.67)(1423.3608, 1145.27)(1424.3555, 2042.86) 3 1421.3673 1421.3673@4.646704 - 856.5082@4.673637 4.673637 (855.5019, 1720.7965)(856.505, 1141.9875) 11 856.5082 856.5082@4.673637 - 791.5447@4.7537637 4.7537637 (790.5374, 5115.71) 1 791.5447 791.5447@4.7537637 - 766.5318@4.774212 4.774212 (765.5245, 4095.26) 8 766.5318 766.5318@4.774212 - 725.5347@4.8130865 4.8130865 (724.5271, 1502.77)(725.5301, 704.335) 3 725.5347 725.5347@4.8130865 - 741.5294@4.8278832 4.8278832 (740.5221, 4675.84) 1 741.5294 741.5294@4.8278832 - PE(P-18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 4.838579 PE(P-18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) [ C45 H76 N O7 P, db=47.16, overall=47.16, HMP ID=HMDB11427, METLIN ID=62226 ] (808.5088, 1548.1968)(809.5122, 898.02997) 9 809.5172 PE(P-18:1(11Z)/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) HMDB11427 - 492.1991@5.1765194 5.1765194 (491.1919, 1927.4) 1 492.1991 492.1991@5.1765194 - 497.956@5.2316318 5.2316318 (496.9487, 700.91) 1 497.956 497.956@5.2316318 - 891.5465@5.413308 5.413308 (890.53973, 3395.4995)(891.543, 1913.4562)(892.5472, 2732.3281)(893.5537, 1470.0471) 16 891.5465 891.5465@5.413308 - 866.586@5.424544 5.424544 (865.5779, 1561.7233)(866.5613, 1436.455)(867.5538, 1169.02) 3 866.586 866.586@5.424544 - 1031.5342@5.4169025 5.4169025 (1030.5264, 1774.135)(1031.531, 1081.275) 2 1031.5342 1031.5342@5.4169025 - 922.5713@5.420742 5.420742 (921.56445, 1715.7999) 2 922.5713 922.5713@5.420742 - 867.5642@5.453119 5.453119 (902.5359, 3537.72)(903.5398, 1804.65)(904.5513, 944.49)(866.5522, 1543.77)(867.553, 1582.3)(868.5527, 1109.27) 1 867.5642 867.5642@5.453119 - 919.5541@5.489203 5.489203 (918.5469, 2128.38) 1 919.5541 919.5541@5.489203 - 815.5666@5.497594 5.497594 (814.55835, 1660.1779)(815.56116, 882.20233) 9 815.5666 815.5666@5.497594 - 802.5539@5.5152655 5.5152655 (801.5466, 6387.32) 1 802.5539 802.5539@5.5152655 - 328.24@5.524049 5.524049 (327.2332, 1855.5342) 7 328.24 328.24@5.524049 - 1587.1368@5.5256634 5.5256634 (1586.1288, 1384.5024)(1587.1344, 1120.165)(1588.1443, 1346.155)(1589.1501, 476.95) 4 1587.1368 1587.1368@5.5256634 - 847.5921@5.527294 5.527294 (846.5843, 2754.72)(847.5872, 1232.99)(828.5742, 52848.85)(829.5776, 25161.14) 1 847.5921 847.5921@5.527294 - 191.0776@5.5369077 5.5369077 (190.07042, 1799.0967) 3 191.0776 191.0776@5.5369077 - 819.5616@5.528644 5.528644 (818.55493, 8951.755)(819.55804, 4298.1562)(820.5614, 1750.7676)(821.5656, 330.655) 12 819.5616 819.5616@5.528644 - 841.5895@5.5513525 5.5513525 (840.5823, 1144.16) 1 841.5895 841.5895@5.5513525 - 209.9923@5.5876236 5.5876236 (208.9851, 3047.7595) 12 209.9923 209.9923@5.5876236 - 1057.6011@5.5877376 5.5877376 (1056.5934, 1117.2101)(1057.5975, 757.3929)(1058.6097, 781.805) 8 1057.6011 1057.6011@5.5877376 - 897.5685@5.5243354 5.5243354 (896.56104, 3561.9324)(897.5648, 1811.2883)(898.57367, 1128.4027)(899.58057, 394.04) 24 897.5685 897.5685@5.5243354 - 1007.5301@5.606489 5.606489 (1006.5228, 1844.0)(1007.5231, 1084.46) 1 1007.5301 1007.5301@5.606489 - 80.9647@5.6265397 5.6265397 (79.9574, 9353.97) 1 80.9647 80.9647@5.6265397 - 503.296@5.6027145 5.6027145 (502.2893, 3148.165)(503.2934, 1117.77) 4 503.296 503.296@5.6027145 - 1171.5312@5.7423697 5.7423697 (1170.5258, 1104.338)(1171.5295, 683.145) 5 1171.5312 1171.5312@5.7423697 - 1507.7314@5.829216 5.829216 (1506.7233, 1250.0475)(1507.7257, 744.06) 4 1507.7314 1507.7314@5.829216 - 1224.7897@5.8386564 5.8386564 (1223.781, 1286.515) 2 1224.7897 1224.7897@5.8386564 - 596.295@5.818424 5.818424 (595.28815, 2063.3542)(596.2939, 975.1267) 7 596.295 596.295@5.818424 - 1587.0482@5.823062 5.823062 (1586.0409, 1289.39) 1 1587.0482 1587.0482@5.823062 - 1451.7446@5.8240647 5.8240647 (1450.7374, 1277.28) 1 1451.7446 1451.7446@5.8240647 - 1183.7965@5.836872 5.836872 (1182.7898, 1173.46)(1183.7797, 538.74) 4 1183.7965 1183.7965@5.836872 - 692.3858@5.8416653 5.8416653 (691.3792, 1227.7301) 3 692.3858 692.3858@5.8416653 - 541.2795@5.8362837 5.8362837 (540.27216, 3308.2625)(541.2755, 1470.758)(542.2842, 1320.09) 7 541.2795 541.2795@5.8362837 - 1569.393@5.834133 5.834133 (1568.3853, 1008.245) 2 1569.393 1569.393@5.834133 - 1664.7104@5.8521433 5.8521433 (1663.7032, 982.82) 1 1664.7104 1664.7104@5.8521433 - 1614.3832@5.8561544 5.8561544 (1613.3759, 1313.13)(1614.3702, 622.01) 1 1614.3832 1614.3832@5.8561544 - 1632.3752@5.85816 5.85816 (1631.3679, 1433.36) 1 1632.3752 1632.3752@5.85816 - 1156.4644@5.84253 5.84253 (1155.4565, 1747.0039) 5 1156.4644 1156.4644@5.84253 - 398.2313@5.858221 5.858221 (397.22467, 860.425) 2 398.2313 398.2313@5.858221 - Succinic anhydride - 5.8640885 5.8640885 C19524 Succinic anhydride [ C4 H4 O3, mfg=81.99, db=81.98, overall=81.98, CAS ID=108-30-5, KEGG ID=C19524, METLIN ID=24050 ] 108-30-5 (99.00887, 10184.71)(100.01232, 866.8243) 7 100.0162 Succinic anhydride - 5.8640885 - 1310.7799@5.8631744 5.8631744 (1309.7726, 1012.22) 1 1310.7799 1310.7799@5.8631744 - 964.3363@5.838761 5.838761 (963.32916, 1726.9025) 4 964.3363 964.3363@5.838761 - 204.0897@5.89326 5.89326 (203.0825, 2086.36) 1 204.0897 204.0897@5.89326 - 1073.6101@5.911312 5.911312 (1072.6029, 1024.8)(1073.5968, 574.13) 1 1073.6101 1073.6101@5.911312 - 1105.5563@5.921863 5.921863 (1104.5497, 879.7)(1105.5522, 685.265)(1106.5472, 907.295) 3 1105.5563 1105.5563@5.921863 - 755.7348@5.9324217 5.9324217 (754.7268, 1207.475) 2 755.7348 755.7348@5.9324217 - 234.1076@5.9753613 5.9753613 (233.09998, 1540.8925) 8 234.1076 234.1076@5.9753613 - 293.0967@5.974673 5.974673 (292.08948, 1166.8075) 4 293.0967 293.0967@5.974673 - 469.9027@5.9642744 5.9642744 (468.8958, 2125.8025) 8 469.9027 469.9027@5.9642744 - 594.9965@5.9809012 5.9809012 (593.98944, 1244.6401) 8 594.9965 594.9965@5.9809012 - 511.0356@5.982056 5.982056 (510.02826, 1447.508) 5 511.0356 511.0356@5.982056 - 144.0036@6.207226 6.207226 (142.9964, 1037.48) 1 144.0036 144.0036@6.207226 - 171.0529@6.214249 6.214249 (170.0461, 1344.99)(152.0342, 1033.38) 1 171.0529 171.0529@6.214249 - 595.3838@6.6114388 6.6114388 (594.37616, 1362.0475) 4 595.3838 595.3838@6.6114388 - 204.0365@6.6688933 6.6688933 (203.0293, 2261.79) 1 204.0365 204.0365@6.6688933 - 617.3663@6.6997275 6.6997275 (616.3581, 1400.8666)(617.3621, 625.76) 3 617.3663 617.3663@6.6997275 - 837.2868@6.7058916 6.7058916 (836.2794, 1535.8525)(837.283, 644.5075) 8 837.2868 837.2868@6.7058916 - 1132.6838@6.7265134 6.7265134 (1131.6665, 3019.4133)(1132.6724, 1830.4933)(1133.6804, 906.13) 3 1132.6838 1132.6838@6.7265134 - 615.3471@6.7155137 6.7155137 (614.34015, 10220.67)(615.3459, 2456.275)(616.3607, 1318.92) 2 615.3471 615.3471@6.7155137 - 535.362@6.7164664 6.7164664 (534.3551, 1437.775) 4 535.362 535.362@6.7164664 - 663.3719@6.714789 6.714789 (662.36426, 1064.515) 2 663.3719 663.3719@6.714789 - 1128.6556@6.7243333 6.7243333 (1127.6488, 1225.8417)(1128.6573, 800.44) 6 1128.6556 1128.6556@6.7243333 - 1176.6558@6.7265973 6.7265973 (1175.6489, 1351.745)(1176.6534, 991.89) 2 1176.6558 1176.6558@6.7265973 - 1244.6393@6.7271256 6.7271256 (1243.632, 1113.01)(1244.6407, 847.67) 1 1244.6393 1244.6393@6.7271256 - 1156.6796@6.730696 6.730696 (1155.6711, 1337.4457)(1156.6833, 1208.46) 7 1156.6796 1156.6796@6.730696 - 594.3713@6.7256875 6.7256875 (593.36365, 2252.734) 5 594.3713 594.3713@6.7256875 - 603.3543@6.749215 6.749215 (602.347, 1042.28) 1 603.3543 603.3543@6.749215 - 1116.7253@6.7532315 6.7532315 (1115.718, 933.49) 1 1116.7253 1116.7253@6.7532315 - 653.3285@6.7594805 6.7594805 (652.32153, 1025.045) 2 653.3285 653.3285@6.7594805 - 627.3278@6.764793 6.764793 (626.3195, 1119.2467) 3 627.3278 627.3278@6.764793 - 621.3273@6.791219 6.791219 (620.3199, 2820.0378)(621.3238, 1058.2543)(622.33295, 1491.156) 10 621.3273 621.3273@6.791219 - 1074.6807@6.8025856 6.8025856 (1073.6736, 1544.9601)(1074.6775, 946.3825)(1075.6829, 839.48) 5 1074.6807 1074.6807@6.8025856 - 1647.9835@6.8141747 6.8141747 (1646.9772, 1263.3134)(1647.9816, 1243.5568)(1648.9866, 914.36) 6 1647.9835 1647.9835@6.8141747 - 1692.9725@6.831555 6.831555 (1691.9652, 1014.39) 1 1692.9725 1692.9725@6.831555 - 556.3566@6.8391457 6.8391457 (555.34827, 2020.665) 2 556.3566 556.3566@6.8391457 - 582.3352@7.003682 7.003682 (581.328, 1744.025) 2 582.3352 582.3352@7.003682 - 1041.045@7.259492 7.259492 (1040.0378, 15213.68)(1041.0409, 4468.44)(1042.0414, 1013.32) 1 1041.045 1041.045@7.259492 - 1613.9841@11.963784 11.963784 (1612.9768, 21301.93)(1613.9788, 8021.63)(1614.9847, 2160.45) 1 1613.9841 1613.9841@11.963784 - 117.9358@13.3773575 13.3773575 (116.92825, 879.0825) 4 117.9358 117.9358@13.3773575 - 273.9755@13.457812 13.457812 (272.9682, 1240.22) 1 273.9755 273.9755@13.457812 - 258.9638@13.480254 13.480254 (257.9565, 2166.33) 1 258.9638 258.9638@13.480254 - 572.0519@0.6667114 0.6667114 (571.0447, 1655.47) 1 572.0519 572.0519@0.6667114 - 665.105@0.6677111 0.6677111 (664.0977, 1823.72) 1 665.105 665.105@0.6677111 - 673.9914@0.6650785 0.6650785 (672.9845, 1524.49) 2 673.9914 673.9914@0.6650785 - 310.0238@0.6683634 0.6683634 (619.03796, 2065.61)(309.01675, 1954.14)(310.0169, 1391.37) 3 310.0238 310.0238@0.6683634 - 504.1332@0.6737094 0.6737094 (503.1259, 1175.04) 1 504.1332 504.1332@0.6737094 - 506.1285@0.6755723 0.6755723 (505.122, 1903.9651) 2 506.1285 506.1285@0.6755723 - 699.9185@0.7806166 0.7806166 (698.91046, 7116.4478)(699.91394, 1173.3981)(700.90735, 2390.604)(701.9123, 505.98) 5 699.9185 699.9185@0.7806166 - 256.8293@0.6747693 0.6747693 (255.82214, 15333.885)(256.8225, 1312.665)(257.8193, 14584.62)(258.8198, 1159.09) 2 256.8293 256.8293@0.6747693 - 429.9698@0.6777082 0.6777082 (428.9625, 12124.71)(429.9657, 2157.19)(430.9638, 920.04) 1 429.9698 429.9698@0.6777082 - C23 H19 Cl N5 O13 0.67846453 [ C23 H19 Cl N5 O13, mfg=81.87, overall=81.87 ] (607.06, 2474.9128)(608.0632, 797.48)(609.0556, 1062.23) 7 608.0668 C23 H19 Cl N5 O13 - 606.0688@0.6807153 0.6807153 (605.06195, 1778.14)(606.0666, 685.07) 2 606.0688 606.0688@0.6807153 - 293.0427@0.67870796 0.67870796 (585.0772, 1767.43)(292.0364, 846.48) 1 293.0427 293.0427@0.67870796 - 313.9743@0.71669686 0.71669686 (312.967, 1495.92) 1 313.9743 313.9743@0.71669686 - 396.9097@0.7176966 0.7176966 (395.9024, 2329.45)(396.9035, 797.65) 1 396.9097 396.9097@0.7176966 - 389.8392@0.7216954 0.7216954 (388.832, 1758.57) 1 389.8392 389.8392@0.7216954 - 740.9102@0.7226951 0.7226951 (739.9029, 6944.04)(740.9061, 1887.48) 1 740.9102 740.9102@0.7226951 - 627.9238@0.7226951 0.7226951 (626.9165, 2702.87) 1 627.9238 627.9238@0.7226951 - 228.9972@0.72240543 0.72240543 (227.98993, 604838.0)(228.99306, 64564.45)(229.99445, 40129.734)(230.99745, 4767.215)(231.9987, 991.69) 9 228.9972 228.9972@0.72240543 - 198.9996@0.7236948 0.7236948 (197.9923, 3558.54) 1 198.9996 198.9996@0.7236948 - 425.0442@0.73369193 0.73369193 (424.037, 3630.36) 1 425.0442 425.0442@0.73369193 - 431.7136@0.74730283 0.74730283 (430.7063, 1307.805) 2 431.7136 431.7136@0.74730283 - 745.4369@0.7509725 0.7509725 (744.4299, 6566.7783)(745.4321, 661.44) 5 745.4369 745.4369@0.7509725 - 774.5069@0.75295067 0.75295067 (773.4996, 2335.73) 2 774.5069 774.5069@0.75295067 - 751.4304@0.75195026 0.75195026 (750.4232, 2952.12) 2 751.4304 751.4304@0.75195026 - 768.5134@0.7522746 0.7522746 (767.50586, 4596.08) 3 768.5134 768.5134@0.7522746 - 770.511@0.7529418 0.7529418 (769.5037, 5866.1094) 3 770.511 770.511@0.7529418 - 725.4532@0.75260115 0.75260115 (724.4459, 17802.207)(725.44763, 1266.8674)(726.4442, 15890.12) 5 725.4532 725.4532@0.75260115 - 564.6743@0.7539003 0.7539003 (563.66736, 1222.9701)(545.65674, 1748.8975)(546.6581, 748.46)(547.6539, 5290.12)(548.657, 1566.98)(549.6522, 4675.83)(550.6543, 846.06) 9 564.6743 564.6743@0.7539003 - 287.8952@0.75868464 0.75868464 (286.888, 1827.13) 1 287.8952 287.8952@0.75868464 - 728.8345@0.7597676 0.7597676 (727.8283, 2092.3835) 3 728.8345 728.8345@0.7597676 - 681.781@0.7595266 0.7595266 (680.7737, 1628.3049) 2 681.781 681.781@0.7595266 - 364.7812@0.76983505 0.76983505 (363.77383, 1731.0067) 3 364.7812 364.7812@0.76983505 - 58.9828@0.7666823 0.7666823 (57.9755, 986.41) 1 58.9828 58.9828@0.7666823 - 472.7483@0.7735445 0.7735445 (471.74112, 1908.4899) 5 472.7483 472.7483@0.7735445 - 402.0137@0.7823201 0.7823201 (401.00372, 2002.105) 2 402.0137 402.0137@0.7823201 - 535.0599@0.78826064 0.78826064 (534.053, 3164.9265)(535.0559, 1320.1699) 3 535.0599 535.0599@0.78826064 - 163.0632@0.793468 0.793468 (162.05595, 4979.314)(163.0579, 713.04) 5 163.0632 163.0632@0.793468 - 485.0073@0.7966735 0.7966735 (484.0001, 1234.43) 1 485.0073 485.0073@0.7966735 - 678.0354@0.7992616 0.7992616 (677.02924, 2649.8567)(678.0323, 1166.535)(679.0327, 726.04) 3 678.0354 678.0354@0.7992616 - 656.0545@0.7985938 0.7985938 (655.0474, 3785.4597)(656.051, 1598.655) 3 656.0545 656.0545@0.7985938 - 353.9371@0.79967266 0.79967266 (352.9298, 893.33) 1 353.9371 353.9371@0.79967266 - 413.9598@0.8025813 0.8025813 (412.95203, 1658.9067)(413.9582, 1024.46) 3 413.9598 413.9598@0.8025813 - 133.0525@0.800804 0.800804 (132.04543, 3586.42) 4 133.0525 133.0525@0.800804 - 232.0406@0.8191624 0.8191624 (231.03305, 2279.6802) 2 232.0406 232.0406@0.8191624 - 465.2997@0.8306635 0.8306635 (464.2924, 1019.01) 1 465.2997 465.2997@0.8306635 - Rhizocticin A 0.83456796 C17944 Rhizocticin A [ C11 H22 N5 O6 P, db=19.87, overall=19.87, CAS ID=114301-25-6, KEGG ID=C17944, METLIN ID=63578 ] 114301-25-6 (350.12515, 1717.745)(351.13467, 865.092) 12 351.1323 Rhizocticin A - C9 H7 N O5 S 0.8325199 [ C9 H7 N O5 S, mfg=88.44, overall=88.44 ] (239.99721, 24355.408)(241.00032, 3290.1602)(242.0029, 1753.5801) 11 241.0044 C9 H7 N O5 S - 4,6-Dihydroxyquinoline 0.8331557 C05639 4,6-Dihydroxyquinoline [ C9 H7 N O2, mfg=76.94, db=76.93, overall=76.93, CAS ID=3517-61-1, KEGG ID=C05639, HMP ID=HMDB04077, METLIN ID=58204 ] 3517-61-1 (160.04031, 9624.303)(161.04376, 1614.9966) 11 161.0478 4,6-Dihydroxyquinoline HMDB04077 - 334.1421@0.83208174 0.83208174 (333.13464, 2546.135) 4 334.1421 334.1421@0.83208174 - 253.0808@0.84857476 0.84857476 (252.07416, 2635.19) 2 253.0808 253.0808@0.84857476 - 650.9041@0.8522025 0.8522025 (649.8992, 1778.4299)(650.9061, 577.01) 2 650.9041 650.9041@0.8522025 - 240.1362@0.8767876 0.8767876 (239.12897, 2035.1635) 3 240.1362 240.1362@0.8767876 - 243.0192@0.8813107 0.8813107 (242.01233, 3306.4702) 4 243.0192 243.0192@0.8813107 - 1035.1562@0.8835415 0.8835415 (1034.1497, 6109.0337)(1035.1531, 2571.8767)(1036.149, 1771.1934) 3 1035.1562 1035.1562@0.8835415 - 124.0528@0.8846477 0.8846477 (123.0455, 1217.99) 1 124.0528 124.0528@0.8846477 - 565.1274@0.8846477 0.8846477 (564.1202, 1828.47) 1 565.1274 565.1274@0.8846477 - 1096.1736@0.8874525 0.8874525 (1095.1677, 1450.255)(1096.1714, 829.28)(1097.1677, 689.145) 2 1096.1736 1096.1736@0.8874525 - 276.1022@0.9026425 0.9026425 (275.0949, 1854.63) 1 276.1022 276.1022@0.9026425 - 241.0045@0.91190225 0.91190225 (239.99739, 2215.8467) 3 241.0045 241.0045@0.91190225 - 187.9127@0.8578473 0.8578473 (186.90497, 1361.4875) 4 187.9127 187.9127@0.8578473 - 332.8858@0.91363925 0.91363925 (331.8785, 2008.11) 1 332.8858 332.8858@0.91363925 - 297.9229@0.91484123 0.91484123 (296.91525, 956.82666) 3 297.9229 297.9229@0.91484123 - 624.2028@0.92656785 0.92656785 (623.19586, 1729.8534)(624.1992, 1134.97) 3 624.2028 624.2028@0.92656785 - 354.2226@0.96611476 0.96611476 (353.2153, 6963.5)(354.21835, 1645.9299) 2 354.2226 354.2226@0.96611476 - 595.1295@0.9586262 0.9586262 (594.1222, 1736.41) 1 595.1295 595.1295@0.9586262 - 702.396@0.96309096 0.96309096 (701.3884, 6021.0503)(702.3921, 2874.03)(703.3902, 1481.03) 2 702.396 702.396@0.96309096 - 440.1324@0.9636248 0.9636248 (439.1251, 3638.37)(440.1288, 1391.08) 1 440.1324 440.1324@0.9636248 - 241.0049@0.9666363 0.9666363 (239.99731, 5745.1)(240.99995, 1062.015) 5 241.0049 241.0049@0.9666363 - 666.3983@1.0142936 1.0142936 (665.3897, 4185.413)(666.39185, 2084.495)(667.3939, 2912.35) 7 666.3983 666.3983@1.0142936 - 511.1314@0.97362185 0.97362185 (510.1241, 877.75) 1 511.1314 511.1314@0.97362185 - 594.194@0.9866181 0.9866181 (593.1867, 1292.0) 1 594.194 594.194@0.9866181 - 499.1084@0.98664516 0.98664516 (498.1013, 5485.296)(499.10355, 2084.8384)(500.10388, 1565.4299) 7 499.1084 499.1084@0.98664516 - 380.1631@0.98765206 0.98765206 (379.15585, 4779.58)(380.15967, 1229.0675) 4 380.1631 380.1631@0.98765206 - 1488.9565@0.99561554 0.99561554 (1487.9492, 2730.68)(1488.9543, 2714.35)(1489.9513, 1720.37) 1 1488.9565 1488.9565@0.99561554 - 1491.9543@0.99661523 0.99661523 (1490.9471, 1060.14) 1 1491.9543 1491.9543@0.99661523 - 610.3358@1.0016137 1.0016137 (609.3285, 6081.91)(610.3313, 2526.41)(611.3302, 1123.94) 1 610.3358 610.3358@1.0016137 - 632.3175@1.0025846 1.0025846 (631.3105, 3918.8933)(632.3129, 1495.6034) 3 632.3175 632.3175@1.0025846 - 952.24@1.0084174 1.0084174 (951.2315, 2012.885)(952.23425, 1526.8401)(953.2322, 1469.35) 2 952.24 952.24@1.0084174 - 1259.7083@1.0096115 1.0096115 (1258.7009, 3520.17)(1259.7068, 1575.48) 1 1259.7083 1259.7083@1.0096115 - 1213.2137@1.0113013 1.0113013 (1212.2052, 3213.7124)(1213.2043, 1796.072)(1214.202, 1139.52) 5 1213.2137 1213.2137@1.0113013 - 999.5331@1.0166094 1.0166094 (998.5258, 2473.94) 1 999.5331 999.5331@1.0166094 - 843.1192@1.0222317 1.0222317 (842.1123, 1826.7161)(843.10974, 1056.9575) 5 843.1192 843.1192@1.0222317 - 1437.268@1.021608 1.021608 (1436.2606, 1302.2)(1437.2576, 839.84) 1 1437.268 1437.268@1.021608 - 884.1295@1.0226078 1.0226078 (883.1222, 951.19) 1 884.1295 884.1295@1.0226078 - 473.7297@1.0326049 1.0326049 (472.7224, 1029.15) 1 473.7297 473.7297@1.0326049 - 570.6813@1.0376359 1.0376359 (569.67554, 1325.0299) 3 570.6813 570.6813@1.0376359 - 814.065@1.0374839 1.0374839 (813.0585, 1316.895)(814.0565, 951.31)(815.0531, 1151.805) 2 814.065 814.065@1.0374839 - 130.0267@1.0401946 1.0401946 (129.01927, 10039.386)(130.02216, 907.91) 5 130.0267 130.0267@1.0401946 - 1509.287@1.0467813 1.0467813 (1508.2793, 1862.8242)(1509.2795, 1334.582)(1510.2789, 862.4625) 5 1509.287 1509.287@1.0467813 - 598.9273@1.0628723 1.0628723 (597.9201, 1937.4567)(598.9184, 1142.66)(599.9197, 1957.7734) 3 598.9273 598.9273@1.0628723 - 252.0471@1.0635961 1.0635961 (251.0399, 1111.92) 1 252.0471 252.0471@1.0635961 - 310.1608@1.0655955 1.0655955 (309.1535, 10337.78)(310.1587, 2146.78) 1 310.1608 310.1608@1.0655955 - 491.0885@1.0682949 1.0682949 (490.08014, 1572.1381)(491.08466, 856.57)(492.08154, 1656.2) 5 491.0885 491.0885@1.0682949 - 305.3139@1.0698427 1.0698427 (304.3055, 2108.0352) 2 305.3139 305.3139@1.0698427 - 1579.31@1.0708429 1.0708429 (1578.301, 1056.1599)(1579.2992, 1632.9381)(1580.3004, 1736.3721)(1581.2981, 1251.4249)(1582.295, 853.9) 5 1579.31 1579.31@1.0708429 - 282.1293@1.0725936 1.0725936 (281.1221, 3817.0) 1 282.1293 282.1293@1.0725936 - 242.0973@1.0723412 1.0723412 (241.0902, 1981.115) 2 242.0973 242.0973@1.0723412 - 422.0892@1.0725936 1.0725936 (421.0819, 1224.78) 1 422.0892 422.0892@1.0725936 - 562.4944@1.0703057 1.0703057 (561.4878, 1395.2749) 2 562.4944 562.4944@1.0703057 - 1578.309@1.0722504 1.0722504 (1577.3, 903.43)(1578.3018, 1200.91)(1579.2993, 2432.02)(1580.3008, 2429.295)(1581.2974, 2781.7031) 5 1578.309 1578.309@1.0722504 - 1582.3066@1.0717847 1.0717847 (1581.2985, 1941.75)(1582.297, 1394.015)(1583.2969, 1047.25)(1584.2946, 817.99) 4 1582.3066 1582.3066@1.0717847 - 252.136@1.0962483 1.0962483 (503.2669, 1570.32)(251.12843, 5369.767)(252.13196, 1352.4451) 3 252.136 252.136@1.0962483 - 484.083@1.0775921 1.0775921 (483.0758, 1532.26) 1 484.083 484.083@1.0775921 - 642.4048@1.0794678 1.0794678 (641.40063, 3572.2798)(642.4012, 1583.7251)(643.4078, 1395.78) 2 642.4048 642.4048@1.0794678 - 254.0943@1.0785918 1.0785918 (253.087, 1544.85) 1 254.0943 254.0943@1.0785918 - 587.2672@1.0795916 1.0795916 (586.2599, 1537.44) 1 587.2672 587.2672@1.0795916 - 627.493@1.0805913 1.0805913 (626.4857, 1025.29) 1 627.493 627.493@1.0805913 - 590.2775@1.0795118 1.0795118 (589.2653, 4252.5166)(590.26605, 1643.2933)(591.2765, 2021.8667)(592.2888, 843.97)(593.2767, 2227.78) 3 590.2775 590.2775@1.0795118 - 719.2248@1.0825907 1.0825907 (718.2175, 3858.33) 1 719.2248 719.2248@1.0825907 - 432.1509@1.0835629 1.0835629 (431.14142, 1122.735)(413.1341, 3666.205)(414.136, 1350.16) 2 432.1509 432.1509@1.0835629 - 688.3798@1.0836475 1.0836475 (687.3699, 1332.765)(688.3801, 807.22)(689.3852, 1281.7351)(690.3947, 615.34)(669.3661, 1236.14) 2 688.3798 688.3798@1.0836475 - 518.2779@1.0843337 1.0843337 (517.27075, 1583.3501) 2 518.2779 518.2779@1.0843337 - 323.1733@1.0826228 1.0826228 (322.16605, 10388.82)(323.164, 5697.225)(324.1716, 1826.38) 2 323.1733 323.1733@1.0826228 - 574.314@1.0859832 1.0859832 (573.3047, 2036.2767)(574.3064, 1036.9)(575.3153, 2015.65)(555.2891, 1852.9) 3 574.314 574.314@1.0859832 - 670.3768@1.0872773 1.0872773 (669.3672, 1535.9268)(670.3706, 858.18335)(671.3862, 5386.4)(672.39, 2236.22)(673.4009, 11619.2)(674.402, 4017.83)(675.4068, 8870.1) 3 670.3768 670.3768@1.0872773 - 659.4047@1.0839084 1.0839084 (658.39734, 1904.6525) 4 659.4047 659.4047@1.0839084 - 544.2064@1.0923125 1.0923125 (543.2001, 2115.4019)(544.20447, 852.925) 5 544.2064 544.2064@1.0923125 - 1654.3236@1.0945874 1.0945874 (1653.3163, 851.32)(1654.3177, 1085.04)(1655.3168, 999.2) 1 1654.3236 1654.3236@1.0945874 - 572.4421@1.0887734 1.0887734 (571.4351, 1671.6783)(572.43616, 969.0875) 6 572.4421 572.4421@1.0887734 - 616.4674@1.1007427 1.1007427 (615.45953, 1745.54)(616.45935, 1042.9575)(617.4729, 1436.7)(597.4514, 1141.5074)(598.4557, 694.995) 8 616.4674 616.4674@1.1007427 - 447.1574@1.1460967 1.1460967 (446.1493, 1180.0101) 3 447.1574 447.1574@1.1460967 - 194.0944@1.1589518 1.1589518 (387.1816, 4388.92)(388.1859, 1646.42)(193.0867, 3586.65)(194.08783, 980.22003) 4 194.0944 194.0944@1.1589518 - 497.2418@1.1088742 1.1088742 (496.2335, 1462.7885)(497.24585, 1101.85) 7 497.2418 497.2418@1.1088742 - 450.2956@1.1058431 1.1058431 (449.2885, 1468.56) 2 450.2956 450.2956@1.1058431 - 280.2397@1.1320099 1.1320099 (279.23297, 4668.0) 2 280.2397 280.2397@1.1320099 - 495.2036@1.113582 1.113582 (494.1963, 1460.08)(495.1998, 982.46) 1 495.2036 495.2036@1.113582 - 274.1563@1.1098675 1.1098675 (273.1494, 2492.655)(274.151, 876.47) 2 274.1563 274.1563@1.1098675 - 512.4064@1.116939 1.116939 (511.39868, 1639.375)(512.40234, 732.4033) 4 512.4064 512.4064@1.116939 - 244.0257@1.115932 1.115932 (243.01927, 1630.7949) 4 244.0257 244.0257@1.115932 - 692.5386@1.120999 1.120999 (691.5306, 1357.8033)(692.53125, 769.315)(693.5412, 1164.5599) 3 692.5386 692.5386@1.120999 - 330.1837@1.117581 1.117581 (329.1764, 2152.16) 1 330.1837 330.1837@1.117581 - 226.1567@1.1185806 1.1185806 (451.3056, 3388.0)(452.3076, 1253.95)(453.3106, 1291.37)(225.1498, 1143.0) 1 226.1567 226.1567@1.1185806 - 466.3641@1.1195164 1.1195164 (465.35687, 3080.045)(466.36053, 1017.275) 2 466.3641 466.3641@1.1195164 - 348.1971@1.1639384 1.1639384 (347.1875, 3588.49)(348.19113, 1171.9369)(329.1756, 6019.415)(330.17764, 1480.21) 12 348.1971 348.1971@1.1639384 - 81.9718@1.1226978 1.1226978 (80.964645, 14186.855) 2 81.9718 81.9718@1.1226978 - 501.0888@1.1252431 1.1252431 (536.0581, 5267.34)(537.0622, 1449.1599)(538.05566, 2562.81)(500.08456, 1398.235) 6 501.0888 501.0888@1.1252431 - 544.2068@1.1255788 1.1255788 (543.1996, 1180.06) 1 544.2068 544.2068@1.1255788 - 600.3331@1.1255788 1.1255788 (599.3259, 1073.18) 1 600.3331 600.3331@1.1255788 - 583.0113@1.1273233 1.1273233 (582.0055, 1706.14)(583.0066, 1119.01) 7 583.0113 583.0113@1.1273233 - 650.9968@1.1207244 1.1207244 (649.9895, 2112.6226)(650.9939, 757.66504)(651.98785, 5481.73)(652.9901, 1110.97)(653.9862, 4678.025)(654.9885, 1337.265)(655.98456, 1990.475) 8 650.9968 650.9968@1.1207244 - 669.0694@1.1305817 1.1305817 (668.06323, 1625.54)(669.06714, 1200.96)(670.0608, 1102.09) 4 669.0694 669.0694@1.1305817 - 321.9321@1.1325768 1.1325768 (320.9248, 1810.32) 1 321.9321 321.9321@1.1325768 - 590.3124@1.1302385 1.1302385 (589.3051, 1319.6633)(590.30786, 838.51)(591.3113, 1354.525)(592.3127, 650.82)(593.3249, 0.0)(571.2946, 1154.48) 3 590.3124 590.3124@1.1302385 - 211.0847@1.1352456 1.1352456 (457.1375, 1237.47)(210.07765, 2017.4365) 6 211.0847 211.0847@1.1352456 - 657.5396@1.1337309 1.1337309 (656.53284, 1951.7074) 4 657.5396 657.5396@1.1337309 - 666.4926@1.1411018 1.1411018 (665.4842, 2444.1118)(666.4882, 1196.33) 5 666.4926 666.4926@1.1411018 - 708.4321@1.1512372 1.1512372 (707.4239, 1444.6078)(708.4289, 787.135)(709.4265, 1342.23) 9 708.4321 708.4321@1.1512372 - 332.1608@1.1813734 1.1813734 (331.1527, 1568.53) 2 332.1608 332.1608@1.1813734 - 686.4647@1.1542586 1.1542586 (685.45703, 1360.542)(686.4619, 903.42) 5 686.4647 686.4647@1.1542586 - 357.1796@1.1530204 1.1530204 (356.17175, 3736.68)(357.17377, 1571.51) 2 357.1796 357.1796@1.1530204 - 437.3046@1.1575699 1.1575699 (436.2974, 995.85) 1 437.3046 437.3046@1.1575699 - 458.3055@1.1125551 1.1125551 (457.2966, 2004.8651)(458.2982, 872.67)(439.2829, 839.85) 6 458.3055 458.3055@1.1125551 - 390.1048@1.1505262 1.1505262 (389.09814, 1384.02)(390.1023, 608.17)(391.0998, 1511.3) 4 390.1048 390.1048@1.1505262 - 254.1877@1.1694658 1.1694658 (507.3687, 1523.08)(253.17932, 3180.3623)(254.1815, 826.47)(235.1697, 1036.44) 4 254.1877 254.1877@1.1694658 - 266.7999@1.1505013 1.1505013 (301.76898, 7507.26)(302.7677, 910.35)(303.76636, 3631.7551)(265.79245, 1184.25) 2 266.7999 266.7999@1.1505013 - 173.0476@1.1643168 1.1643168 (172.04025, 3819.085)(173.0445, 840.95) 2 173.0476 173.0476@1.1643168 - 449.1809@1.167404 1.167404 (448.1726, 2262.4001) 3 449.1809 449.1809@1.167404 - Coenzyme Q4 1.1689627 Coenzyme Q4 [ C29 H42 O4, mfg=74.15, db=73.83, overall=73.99, CAS ID=4370-62-1, Lipid ID=LMPR02010003, METLIN ID=3909 ] 4370-62-1 (489.2802, 884.11)(453.30203, 4622.892)(454.30463, 1694.5378) 11 454.3083 Coenzyme Q4 - LMPR02010003 342.1671@1.167045 1.167045 (341.15988, 1944.6167) 3 342.1671 342.1671@1.167045 - 745.1496@1.1705663 1.1705663 (744.1423, 842.59) 1 745.1496 745.1496@1.1705663 - 150.0325@1.1745652 1.1745652 (149.0252, 1181.29) 1 150.0325 150.0325@1.1745652 - 187.063@1.1755649 1.1755649 (186.0557, 2474.23) 1 187.063 187.063@1.1755649 - 260.138@1.1335459 1.1335459 (519.2678, 2206.64)(520.2818, 833.25)(521.2653, 1833.29)(259.13257, 1097.22) 2 260.138 260.138@1.1335459 - 334.2127@1.1915606 1.1915606 (333.2054, 1363.57) 1 334.2127 334.2127@1.1915606 - 569.4644@1.1995585 1.1995585 (568.4571, 1168.28) 1 569.4644 569.4644@1.1995585 - 223.0303@1.2168034 1.2168034 (222.02324, 3251.7266) 3 223.0303 223.0303@1.2168034 - 541.4413@1.177447 1.177447 (540.4289, 1268.8234)(541.4428, 1182.4) 3 541.4413 541.4413@1.177447 - 460.2029@1.2267771 1.2267771 (459.1953, 4243.3384)(460.19827, 1557.345)(461.1999, 752.55) 5 460.2029 460.2029@1.2267771 - 453.9599@1.2265512 1.2265512 (452.9527, 1800.68) 1 453.9599 453.9599@1.2265512 - 408.2974@1.2285506 1.2285506 (407.2902, 1134.01) 1 408.2974 408.2974@1.2285506 - 552.9995@1.2328076 1.2328076 (551.99304, 1146.355) 2 552.9995 552.9995@1.2328076 - 346.2139@1.2340217 1.2340217 (381.1835, 13257.775)(382.1869, 3083.335)(383.1824, 4759.44)(384.1872, 927.53)(345.20697, 1205.6) 2 346.2139 346.2139@1.2340217 - 376.1948@1.270413 1.270413 (411.164, 795.13)(375.18814, 2910.5203)(376.1931, 898.385)(377.1786, 1358.01) 3 376.1948 376.1948@1.270413 - 431.2281@1.2348078 1.2348078 (430.22113, 1159.895) 2 431.2281 431.2281@1.2348078 - 360.1967@1.2360073 1.2360073 (359.18954, 5865.737)(360.19284, 1298.8467)(361.18744, 731.77) 3 360.1967 360.1967@1.2360073 - 409.3157@1.2465458 1.2465458 (408.3084, 955.7) 1 409.3157 409.3157@1.2465458 - 454.2665@1.2525443 1.2525443 (453.2593, 1289.69) 1 454.2665 454.2665@1.2525443 - 257.1989@1.2544329 1.2544329 (256.1917, 5340.27) 2 257.1989 257.1989@1.2544329 - 331.1454@1.257543 1.257543 (330.1381, 1604.02)(331.146, 907.15) 1 331.1454 331.1454@1.257543 - 408.0192@1.2585427 1.2585427 (407.0119, 1422.44) 1 408.0192 408.0192@1.2585427 - 198.8157@1.2722986 1.2722986 (197.80835, 16123.074)(198.80885, 640.08496)(199.80585, 6654.715) 2 198.8157 198.8157@1.2722986 - 202.1204@1.22731 1.22731 (201.1131, 2140.53)(183.1026, 6771.07) 2 202.1204 202.1204@1.22731 - 112.0885@1.3523886 1.3523886 (111.081345, 1489.835) 2 112.0885 112.0885@1.3523886 - 405.024@1.3155279 1.3155279 (404.0167, 1061.29) 1 405.024 405.024@1.3155279 - 735.5411@1.3244382 1.3244382 (734.53345, 1349.2761)(735.5364, 692.80664) 8 735.5411 735.5411@1.3244382 - 382.179@1.3406721 1.3406721 (381.17206, 3151.0176)(382.17487, 1021.08875) 8 382.179 382.179@1.3406721 - 222.0887@1.3601948 1.3601948 (221.08203, 2040.0732) 3 222.0887 222.0887@1.3601948 - 215.1522@1.3885098 1.3885098 (214.145, 11843.74) 1 215.1522 215.1522@1.3885098 - 282.0967@1.4245011 1.4245011 (281.0894, 1693.17) 1 282.0967 282.0967@1.4245011 - 294.1837@1.4390734 1.4390734 (293.1765, 3294.155)(294.1798, 883.57)(295.16754, 3143.2852)(296.1702, 705.63) 2 294.1837 294.1837@1.4390734 - 269.0009@1.4534943 1.4534943 (267.9936, 3008.9) 1 269.0009 269.0009@1.4534943 - 584.7521@1.4553142 1.4553142 (583.74457, 2107.6572)(584.75696, 882.895)(585.74286, 2692.8582)(586.7487, 660.73)(587.7406, 955.00604) 11 584.7521 584.7521@1.4553142 - 214.1204@1.4824877 1.4824877 (213.1131, 1294.14) 1 214.1204 214.1204@1.4824877 - C15 H25 Cl2 N4 1.4939585 [ C15 H25 Cl2 N4, mfg=47.58, overall=47.58 ] (330.13824, 1402.476) 5 331.1456 C15 H25 Cl2 N4 - 343.1441@1.5074822 1.5074822 (342.1368, 1145.86) 1 343.1441 343.1441@1.5074822 - 764.5447@1.5375204 1.5375204 (763.53735, 1699.6866) 3 764.5447 764.5447@1.5375204 - 416.2041@1.5364758 1.5364758 (415.1968, 1926.6) 1 416.2041 416.2041@1.5364758 - 568.2817@1.5862536 1.5862536 (567.2738, 2015.5101)(568.27136, 1004.904) 8 568.2817 568.2817@1.5862536 - 540.2502@1.5894648 1.5894648 (539.243, 1093.2) 1 540.2502 540.2502@1.5894648 - 230.0479@1.6097969 1.6097969 (229.04044, 2433.492)(230.04285, 784.095) 5 230.0479 230.0479@1.6097969 - 288.0945@1.6476035 1.6476035 (287.0876, 1004.52496) 2 288.0945 288.0945@1.6476035 - 555.267@1.650453 1.650453 (554.2597, 2103.1) 1 555.267 555.267@1.650453 - 308.0005@1.653424 1.653424 (306.99304, 1864.4398) 10 308.0005 308.0005@1.653424 - 309.9988@1.6561627 1.6561627 (308.99115, 1725.6)(309.9938, 587.89) 9 309.9988 309.9988@1.6561627 - 390.9134@1.6569332 1.6569332 (389.90585, 1487.68) 3 390.9134 390.9134@1.6569332 - 343.9948@1.7135239 1.7135239 (342.98706, 1893.262)(343.99, 924.93) 5 343.9948 343.9948@1.7135239 - 161.0483@1.8044273 1.8044273 (160.041, 2064.89) 1 161.0483 161.0483@1.8044273 - 558.2607@1.842422 1.842422 (557.2534, 854.64) 1 558.2607 558.2607@1.842422 - 499.2539@1.8851209 1.8851209 (498.2473, 1292.585) 2 499.2539 499.2539@1.8851209 - 423.0471@1.8674188 1.8674188 (422.0398, 1179.59) 1 423.0471 423.0471@1.8674188 - 530.2185@1.8918786 1.8918786 (529.2099, 1321.385)(530.2093, 989.48) 4 530.2185 530.2185@1.8918786 - 258.0852@1.9193939 1.9193939 (257.0775, 1751.37) 3 258.0852 258.0852@1.9193939 - 361.1553@1.9588041 1.9588041 (360.14813, 1469.6799)(361.1593, 567.175) 2 361.1553 361.1553@1.9588041 - 217.9517@1.9614085 1.9614085 (216.9444, 1827.92) 1 217.9517 217.9517@1.9614085 - 298.0729@1.9942484 1.9942484 (297.06592, 2109.2) 3 298.0729 298.0729@1.9942484 - 606.4125@2.044402 2.044402 (605.40515, 2861.812)(606.40857, 1103.04) 5 606.4125 606.4125@2.044402 - 249.0322@2.0656416 2.0656416 (248.02489, 4011.8333) 12 249.0322 249.0322@2.0656416 - 259.9284@2.1125612 2.1125612 (258.92114, 3977.7122)(259.92938, 800.3778)(260.91913, 698.67) 9 259.9284 259.9284@2.1125612 - 117.043@2.1169674 2.1169674 (233.0715, 1587.82)(116.035095, 3604.3894)(98.02484, 2639.0151) 12 117.043 117.043@2.1169674 - 164.9964@2.1378112 2.1378112 (328.98822, 1088.635)(199.96553, 1257.4467)(163.98827, 1457.4761) 5 164.9964 164.9964@2.1378112 - 186.1262@2.1215506 2.1215506 (371.24606, 895.805)(185.1178, 2021.8068) 3 186.1262 186.1262@2.1215506 - 160.1093@2.1192245 2.1192245 (159.10214, 1233.085) 2 160.1093 160.1093@2.1192245 - 219.0963@2.1197526 2.1197526 (218.08838, 2333.5466)(200.0789, 1432.64) 3 219.0963 219.0963@2.1197526 - 204.0808@2.1166198 2.1166198 (239.0522, 1500.81)(203.07304, 4662.453)(204.07, 2176.38)(205.0707, 3404.62) 3 204.0808 204.0808@2.1166198 - 300.2295@2.11837 2.11837 (299.2216, 946.155) 2 300.2295 300.2295@2.11837 - 183.0402@2.1173334 2.1173334 (182.0325, 13911.893)(183.0372, 679.94) 7 183.0402 183.0402@2.1173334 - 309.9586@2.1173983 2.1173983 (308.9513, 1065.94) 1 309.9586 309.9586@2.1173983 - 259.0559@2.1183982 2.1183982 (294.0255, 2022.04)(258.0482, 1021.75) 1 259.0559 259.0559@2.1183982 - 146.0588@2.1211824 2.1211824 (145.05165, 4407.86)(146.0581, 1196.135) 3 146.0588 146.0588@2.1211824 - 254.1516@2.1183982 2.1183982 (253.1443, 1028.58) 1 254.1516 254.1516@2.1183982 - 103.0271@2.1183982 2.1183982 (102.0199, 1656.1) 1 103.0271 103.0271@2.1183982 - 244.964@2.11849 2.11849 (243.95573, 3345.2366)(244.9585, 848.57) 3 244.964 244.964@2.11849 - 323.0133@2.1176386 2.1176386 (322.0066, 1643.1699) 2 323.0133 323.0133@2.1176386 - 86.0736@2.120225 2.120225 (85.06625, 1407.79) 2 86.0736 86.0736@2.120225 - 325.0255@2.120398 2.120398 (324.0182, 1113.94) 1 325.0255 325.0255@2.120398 - 270.2187@2.1179047 2.1179047 (269.2115, 1259.825) 2 270.2187 270.2187@2.1179047 - 355.0594@2.1272438 2.1272438 (354.05228, 1583.1699)(336.0423, 921.325) 3 355.0594 355.0594@2.1272438 - 189.067@2.1273978 2.1273978 (188.0597, 1871.73) 1 189.067 189.067@2.1273978 - 311.053@2.1323977 2.1323977 (310.0457, 4161.15) 1 311.053 311.053@2.1323977 - 243.0561@2.1581135 2.1581135 (242.04875, 4360.35) 3 243.0561 243.0561@2.1581135 - 374.0962@2.1627154 2.1627154 (373.0903, 1288.2151) 2 374.0962 374.0962@2.1627154 - 442.1046@2.1613264 2.1613264 (441.09735, 1454.5701)(442.099, 624.57) 2 442.1046 442.1046@2.1613264 - 177.8661@2.2201688 2.2201688 (176.85875, 1313.3116)(158.8453, 788.72) 6 177.8661 177.8661@2.2201688 - 355.0607@2.1675732 2.1675732 (354.0526, 1443.4413)(336.04282, 1303.9033) 8 355.0607 355.0607@2.1675732 - 107.988@2.176772 2.176772 (106.980896, 1944.3049) 2 107.988 107.988@2.176772 - 297.0169@2.2288704 2.2288704 (296.01038, 978.475) 2 297.0169 297.0169@2.2288704 - 230.0817@2.1883965 2.1883965 (229.0744, 3358.35) 1 230.0817 230.0817@2.1883965 - 243.9692@2.1261606 2.1261606 (242.9623, 2807.7673)(224.9513, 4311.01) 7 243.9692 243.9692@2.1261606 - 654.3085@2.2082744 2.2082744 (653.30084, 4692.455)(654.30396, 1987.21) 2 654.3085 654.3085@2.2082744 - 107.9882@2.2443967 2.2443967 (106.981, 1092.91) 1 107.9882 107.9882@2.2443967 - 270.0657@2.3043988 2.3043988 (269.0584, 2938.3)(270.0653, 655.3) 1 270.0657 270.0657@2.3043988 - 323.1976@2.3049517 2.3049517 (322.19043, 2575.2334)(323.1819, 900.73)(324.1869, 1597.53) 3 323.1976 323.1976@2.3049517 - 311.9938@2.3650928 2.3650928 (310.9855, 751.945)(292.9763, 2955.36)(293.9806, 585.88)(294.9772, 1095.56) 2 311.9938 311.9938@2.3650928 - 462.9878@2.3839912 2.3839912 (461.98062, 1010.33) 3 462.9878 462.9878@2.3839912 - 328.0445@2.632677 2.632677 (327.03693, 1752.6481) 5 328.0445 328.0445@2.632677 - 250.0144@2.6549962 2.6549962 (249.00677, 2194.32)(250.0092, 643.87) 3 250.0144 250.0144@2.6549962 - 187.0531@2.638829 2.638829 (186.04578, 185574.6) 10 187.0531 187.0531@2.638829 - 253.8881@2.719579 2.719579 (252.88083, 2067.4275) 4 253.8881 253.8881@2.719579 - 1320.0325@2.6550212 2.6550212 (1319.0256, 734.54004)(1320.0255, 885.145)(1321.0248, 791.11) 2 1320.0325 1320.0325@2.6550212 - 218.0379@2.769318 2.769318 (217.03064, 375737.5)(218.03384, 27824.574)(219.03494, 5849.835)(220.0391, 311.55) 2 218.0379 218.0379@2.769318 - 162.0527@2.7712948 2.7712948 (161.04564, 5705.047)(162.0498, 738.57) 3 162.0527 162.0527@2.7712948 - 259.0505@2.8264894 2.8264894 (258.0433, 2189.29) 1 259.0505 259.0505@2.8264894 - 816.1649@2.7825644 2.7825644 (815.15906, 1329.91)(816.16077, 1024.876)(817.1611, 827.2375) 8 816.1649 816.1649@2.7825644 - 275.9897@2.8655024 2.8655024 (274.9825, 892.81) 1 275.9897 275.9897@2.8655024 - 406.0874@2.8268774 2.8268774 (405.08026, 1259.4299) 5 406.0874 406.0874@2.8268774 - 404.0892@2.8910542 2.8910542 (403.0823, 2447.22)(404.0847, 863.2)(405.0793, 965.66) 3 404.0892 404.0892@2.8910542 - 702.2697@2.8825595 2.8825595 (701.263, 1031.7867) 3 702.2697 702.2697@2.8825595 - 436.1009@2.947671 2.947671 (435.09216, 1107.375) 2 436.1009 436.1009@2.947671 - 375.1462@2.9498463 2.9498463 (374.13943, 2187.8767) 3 375.1462 375.1462@2.9498463 - 340.9051@2.9823306 2.9823306 (339.89798, 4146.6133)(340.9044, 785.78)(341.8948, 4209.36)(342.9052, 330.06) 3 340.9051 340.9051@2.9823306 - 339.1022@3.0161552 3.0161552 (338.09482, 1296.6224) 4 339.1022 339.1022@3.0161552 - 339.1021@3.0915916 3.0915916 (338.09485, 1266.3234) 3 339.1021 339.1021@3.0915916 - 426.1637@3.207615 3.207615 (425.15692, 1908.29) 5 426.1637 426.1637@3.207615 - 208.0755@3.321728 3.321728 (207.0683, 1542.05) 1 208.0755 208.0755@3.321728 - 520.1546@3.4258006 3.4258006 (519.1473, 1247.35) 1 520.1546 520.1546@3.4258006 - 200.0294@3.5048106 3.5048106 (199.0223, 1751.6) 3 200.0294 200.0294@3.5048106 - 207.0893@3.5188725 3.5188725 (206.0821, 8717.19)(207.0826, 1412.15) 1 207.0893 207.0893@3.5188725 - 250.0954@3.7575612 3.7575612 (249.08829, 2628.8525) 4 250.0954 250.0954@3.7575612 - 746.5091@4.0005393 4.0005393 (745.5016, 1646.8345)(746.5044, 843.2743)(747.51605, 1181.2781)(748.5192, 308.05) 9 746.5091 746.5091@4.0005393 - 385.8719@4.043909 4.043909 (384.86456, 3134.7776)(385.8678, 854.33997)(386.86136, 1776.265) 11 385.8719 385.8719@4.043909 - 257.0878@4.070263 4.070263 (256.08044, 1501.865) 2 257.0878 257.0878@4.070263 - 310.8998@4.1595726 4.1595726 (309.8925, 754.57)(310.8912, 503.56) 1 310.8998 310.8998@4.1595726 - 545.8742@4.30318 4.30318 (544.8668, 1618.5619) 5 545.8742 545.8742@4.30318 - 418.1258@4.302888 4.302888 (417.1185, 7280.865)(418.1225, 1801.955) 2 418.1258 418.1258@4.302888 - 997.5446@4.6188607 4.6188607 (996.5373, 1150.02)(997.5596, 832.21)(998.5457, 1010.9) 5 997.5446 997.5446@4.6188607 - 579.7878@4.6345735 4.6345735 (578.782, 1058.3099)(579.7833, 686.67)(580.7798, 1116.4349) 4 579.7878 579.7878@4.6345735 - 533.7985@4.619325 4.619325 (532.7913, 1352.88) 1 533.7985 533.7985@4.619325 - 798.0085@4.636564 4.636564 (797.00195, 1334.46) 3 798.0085 798.0085@4.636564 - 983.523@4.639886 4.639886 (982.5198, 915.775)(983.519, 750.68) 2 983.523 983.523@4.639886 - 1426.3647@4.633327 4.633327 (1425.3579, 1047.4166)(1426.35, 1200.9501) 3 1426.3647 1426.3647@4.633327 - 539.8044@4.629344 4.629344 (538.7971, 1442.98) 1 539.8044 539.8044@4.629344 - 802.0052@4.6303463 4.6303463 (800.9975, 696.37)(782.9875, 1978.26)(783.9918, 758.41)(784.9851, 1885.86) 1 802.0052 802.0052@4.6303463 - 769.977@4.6343784 4.6343784 (768.97107, 1809.4087)(769.97485, 616.68)(770.96893, 1573.21)(771.9727, 384.97)(772.9676, 895.4) 8 769.977 769.977@4.6343784 - 600.7289@4.634658 4.634658 (599.72186, 10342.913)(600.72266, 2153.5767)(601.72034, 3961.5632)(602.72186, 1182.27)(603.7194, 135.67) 3 600.7289 600.7289@4.634658 - 837.6945@4.6389365 4.6389365 (836.68713, 1685.5549) 2 837.6945 837.6945@4.6389365 - 955.5558@4.640299 4.640299 (954.5486, 1893.3324)(955.5503, 753.68)(956.5495, 1394.98) 4 955.5558 955.5558@4.640299 - 522.7965@4.6413774 4.6413774 (521.7893, 18688.965)(522.7878, 9345.81)(523.7874, 12877.41) 2 522.7965 522.7965@4.6413774 - 210.1017@4.664455 4.664455 (209.09453, 2562.825) 8 210.1017 210.1017@4.664455 - 540.7272@4.669879 4.669879 (539.7198, 1903.9166) 3 540.7272 540.7272@4.669879 - 1073.5608@4.6661863 4.6661863 (1072.5543, 1285.656) 5 1073.5608 1073.5608@4.6661863 - 942.5876@4.650254 4.650254 (941.5802, 3222.1548) 2 942.5876 942.5876@4.650254 - 378.8808@4.7125063 4.7125063 (377.8735, 2471.83) 1 378.8808 378.8808@4.7125063 - 750.5378@4.751942 4.751942 (749.5305, 1578.02) 3 750.5378 750.5378@4.751942 - 519.7575@4.6597815 4.6597815 (518.7504, 1754.2722) 13 519.7575 519.7575@4.6597815 - 379.8748@4.7495513 4.7495513 (378.8686, 2106.625)(379.8705, 1005.29) 2 379.8748 379.8748@4.7495513 - 859.5317@4.768892 4.768892 (858.52405, 2234.1458)(859.52924, 1242.3876)(860.52673, 812.45) 7 859.5317 859.5317@4.768892 - 793.5559@4.781647 4.781647 (792.5486, 1829.02) 1 793.5559 793.5559@4.781647 - 845.5548@4.7949686 4.7949686 (844.5469, 1482.596)(845.54926, 851.94006)(846.5592, 917.91) 5 845.5548 845.5548@4.7949686 - PE(20:3(8Z,11Z,14Z)/P-18:0) 4.841394 C00350 PE(20:3(8Z,11Z,14Z)/P-18:0) [ C43 H80 N O7 P, db=62.59, overall=62.59, KEGG ID=C00350, HMP ID=HMDB09379, METLIN ID=60775 ] (752.558, 2026.49)(753.56226, 1028.0392) 14 753.5653 PE(20:3(8Z,11Z,14Z)/P-18:0) HMDB09379 - 715.5141@4.8598127 4.8598127 (714.5068, 6830.01) 1 715.5141 715.5141@4.8598127 - 744.5496@4.881273 4.881273 (743.54175, 3224.5266)(744.5463, 1290.0634) 3 744.5496 744.5496@4.881273 - 175.0868@4.936137 4.936137 (174.07957, 1977.7083) 5 175.0868 175.0868@4.936137 - 589.9046@5.152829 5.152829 (588.8961, 1035.5281) 5 589.9046 589.9046@5.152829 - 268.0901@5.1454844 5.1454844 (267.0829, 1351.82) 1 268.0901 268.0901@5.1454844 - 209.0722@5.337523 5.337523 (208.06505, 2708.11) 2 209.0722 209.0722@5.337523 - 835.5595@5.3841896 5.3841896 (834.5527, 1512.4976)(835.5586, 865.96246) 4 835.5595 835.5595@5.3841896 - 1056.5319@5.4003243 5.4003243 (1055.5242, 2471.175)(1056.5326, 1304.2433)(1057.54, 932.44) 4 1056.5319 1056.5319@5.4003243 - 909.5286@5.408575 5.408575 (908.5218, 1137.95)(909.5235, 723.74) 2 909.5286 909.5286@5.408575 - 838.5846@5.4513206 5.4513206 (837.5773, 1326.35) 1 838.5846 838.5846@5.4513206 - 979.5249@5.479431 5.479431 (978.5134, 1127.85)(979.51874, 889.194)(980.52936, 942.5) 6 979.5249 979.5249@5.479431 - 869.5462@5.4763947 5.4763947 (868.539, 1770.23)(869.5555, 870.82) 1 869.5462 869.5462@5.4763947 - 839.6009@5.4852457 5.4852457 (838.5921, 1837.71)(839.5957, 957.056)(840.5762, 2592.545) 5 839.6009 839.6009@5.4852457 - 966.5586@5.4924426 5.4924426 (965.5513, 1498.25) 1 966.5586 966.5586@5.4924426 - 856.6009@5.4501915 5.4501915 (855.5928, 7927.74)(856.5974, 3324.87)(857.6034, 1743.02)(858.6042, 226.35) 3 856.6009 856.6009@5.4501915 - 529.3141@5.5131836 5.5131836 (528.308, 1216.11) 3 529.3141 529.3141@5.5131836 - 897.5688@5.5072765 5.5072765 (896.56226, 3871.115)(897.5646, 2158.55)(898.5765, 1173.19) 2 897.5688 897.5688@5.5072765 - 1613.154@5.52265 5.52265 (1612.1471, 1133.0167)(1613.1501, 955.64)(1614.1572, 666.97) 3 1613.154 1613.154@5.52265 - 856.6018@5.560651 5.560651 (855.5945, 12251.93)(856.6018, 5977.79) 1 856.6018 856.6018@5.560651 - 743.5461@5.5974464 5.5974464 (742.53845, 11227.93)(743.5415, 5416.135) 2 743.5461 743.5461@5.5974464 - 885.5851@5.574694 5.574694 (884.5779, 1648.31)(885.5788, 737.81) 1 885.5851 885.5851@5.574694 - 315.089@5.579994 5.579994 (314.08142, 1907.718)(315.0854, 626.12) 10 315.089 315.089@5.579994 - 80.9993@5.57971 5.57971 (79.992, 1621.81) 1 80.9993 80.9993@5.57971 - 407.9856@5.583769 5.583769 (406.97815, 1274.4049) 4 407.9856 407.9856@5.583769 - 209.9922@5.6027822 5.6027822 (208.9849, 2796.21) 1 209.9922 209.9922@5.6027822 - 901.5902@5.6454124 5.6454124 (900.583, 1508.7467) 3 901.5902 901.5902@5.6454124 - 501.3726@5.646923 5.646923 (500.3653, 1277.18) 1 501.3726 501.3726@5.646923 - 589.265@5.7436256 5.7436256 (588.2534, 1700.8262) 8 589.265 589.265@5.7436256 - 732.887@5.832453 5.832453 (731.87964, 1267.7949) 4 732.887 732.887@5.832453 - 930.8449@5.810469 5.810469 (929.8376, 1343.57) 1 930.8449 930.8449@5.810469 - 439.3055@5.817578 5.817578 (438.29874, 2166.7334) 3 439.3055 439.3055@5.817578 - 208.0195@5.8144827 5.8144827 (207.0122, 1439.34) 1 208.0195 208.0195@5.8144827 - 1659.707@5.816489 5.816489 (1658.6997, 1038.32) 1 1659.707 1659.707@5.816489 - 1247.1111@5.8172874 5.8172874 (1246.1056, 1647.89) 2 1247.1111 1247.1111@5.8172874 - 1179.4626@5.8174934 5.8174934 (1178.4553, 955.52) 1 1179.4626 1179.4626@5.8174934 - 1564.3903@5.838318 5.838318 (1563.3794, 1117.5475)(1564.3859, 888.29) 4 1564.3903 1564.3903@5.838318 - 1215.808@5.8225102 5.8225102 (1250.7789, 1203.2)(1214.7975, 701.53) 1 1215.808 1215.808@5.8225102 - 834.8691@5.8342934 5.8342934 (833.861, 1522.5634) 3 834.8691 834.8691@5.8342934 - 1134.3018@5.8238955 5.8238955 (1133.2952, 1582.63) 2 1134.3018 1134.3018@5.8238955 - 698.8939@5.838567 5.838567 (697.8866, 1026.05) 1 698.8939 698.8939@5.838567 - 1111.4741@5.838705 5.838705 (1110.4658, 1146.95) 2 1111.4741 1111.4741@5.838705 - 1365.0966@5.850609 5.850609 (1364.0894, 854.99) 1 1365.0966 1365.0966@5.850609 - 1020.4882@5.839992 5.839992 (1019.48413, 1391.0) 2 1020.4882 1020.4882@5.839992 - 1247.45@5.8433175 5.8433175 (1246.4421, 1084.2367) 6 1247.45 1247.45@5.8433175 - 605.8775@5.951605 5.951605 (604.8706, 2522.23) 2 605.8775 605.8775@5.951605 - 741.8534@5.8827224 5.8827224 (740.8461, 2276.07) 1 741.8534 741.8534@5.8827224 - 673.8667@5.883726 5.883726 (672.8594, 2962.63) 1 673.8667 673.8667@5.883726 - 805.7484@5.89878 5.89878 (804.7411, 1488.11) 1 805.7484 805.7484@5.89878 - 921.6585@5.9167767 5.9167767 (920.6502, 1581.5933)(921.65137, 728.35803)(922.6491, 1133.698) 6 921.6585 921.6585@5.9167767 - 265.9413@5.9469357 5.9469357 (264.93405, 1945.3667) 3 265.9413 265.9413@5.9469357 - 228.0895@5.973051 5.973051 (227.0822, 1092.41) 1 228.0895 228.0895@5.973051 - 579.0232@5.978677 5.978677 (578.01624, 1575.36) 2 579.0232 579.0232@5.978677 - 678.9674@6.182171 6.182171 (677.95966, 1107.185) 4 678.9674 678.9674@6.182171 - 337.0804@6.218371 6.218371 (336.0723, 1651.9767)(337.0786, 879.96) 3 337.0804 337.0804@6.218371 - 254.052@6.2211304 6.2211304 (253.04459, 2032.3141) 5 254.052 254.052@6.2211304 - 146.0333@6.2180057 6.2180057 (145.026, 1605.88) 1 146.0333 146.0333@6.2180057 - 200.0418@6.663995 6.663995 (199.0345, 933.67) 1 200.0418 200.0418@6.663995 - 187.0456@6.662938 6.662938 (186.03865, 3767.15) 2 187.0456 187.0456@6.662938 - 625.433@6.6961513 6.6961513 (624.4257, 1116.38)(625.4278, 543.82) 1 625.433 625.433@6.6961513 - 817.2991@6.7086577 6.7086577 (816.2923, 1926.18)(817.2963, 935.21674) 6 817.2991 817.2991@6.7086577 - 579.3533@6.713905 6.713905 (578.34546, 1255.5133)(579.3494, 767.69) 3 579.3533 579.3533@6.713905 - 1268.6438@6.7284303 6.7284303 (1267.6425, 1010.54504)(1268.6394, 773.71) 2 1268.6438 1268.6438@6.7284303 - 531.3296@6.7525215 6.7525215 (530.3223, 4767.225)(531.3266, 1191.6699)(532.3354, 619.85) 2 531.3296 531.3296@6.7525215 - 559.34@6.760077 6.760077 (558.3318, 1901.3774)(559.334, 767.925)(560.3345, 660.79) 12 559.34 559.34@6.760077 - 623.3409@6.8261247 6.8261247 (622.3325, 1297.7933) 3 623.3409 623.3409@6.8261247 - 410.2436@6.8350973 6.8350973 (409.23596, 1133.72) 2 410.2436 410.2436@6.8350973 - 615.3771@6.846909 6.846909 (614.3698, 1085.89) 1 615.3771 615.3771@6.846909 - 881.2739@6.8680897 6.8680897 (880.2661, 1130.89) 4 881.2739 881.2739@6.8680897 - 527.3582@6.9836316 6.9836316 (526.351, 7382.69)(527.3554, 1677.38) 1 527.3582 527.3582@6.9836316 - 718.2083@7.1793313 7.1793313 (717.20276, 1333.765)(718.2041, 546.22) 2 718.2083 718.2083@7.1793313 - 269.9707@7.1773405 7.1773405 (268.9638, 1823.0359)(269.9661, 1066.12) 5 269.9707 269.9707@7.1773405 - 128.0586@7.176444 7.176444 (127.05134, 7766.401)(128.0544, 917.56)(109.040825, 1008.81854) 17 128.0586 128.0586@7.176444 - 214.0924@9.069633 9.069633 (213.08557, 1085.2301) 3 214.0924 214.0924@9.069633 - 1613.9845@12.707231 12.707231 (1612.9772, 19356.87)(1613.9792, 7371.57)(1614.9855, 1999.36) 1 1613.9845 1613.9845@12.707231 - 1653.9764@12.7194805 12.7194805 (1652.971, 1323.32)(1634.9584, 8240.1)(1635.9617, 3111.66)(1636.9655, 1077.94) 1 1653.9764 1653.9764@12.7194805 - 292.0763@0.7424956 0.7424956 (291.06937, 3477.9534)(292.0738, 953.52) 3 292.0763 292.0763@0.7424956 - 446.7044@0.74997336 0.74997336 (445.69617, 1687.6024) 4 446.7044 446.7044@0.74997336 - Yellow AB 0.74829733 C19552 Yellow AB [ C16 H13 N3, mfg=45.99, db=69.98, overall=57.98, CAS ID=85-84-7, KEGG ID=C19552, METLIN ID=73225 ] 85-84-7 (282.07968, 6041.2725)(283.083, 1530.135)(284.07816, 680.72) 4 283.0872 Yellow AB - 299.0826@0.75778955 0.75778955 (298.0727, 858.33)(280.0649, 14983.87)(281.0673, 3046.14) 1 299.0826 299.0826@0.75778955 - 116.9104@0.77217436 0.77217436 (115.90314, 1249.42) 3 116.9104 116.9104@0.77217436 - 183.8819@0.7767511 0.7767511 (182.8746, 1087.13) 1 183.8819 183.8819@0.7767511 - 272.9917@0.8020551 0.8020551 (271.9847, 2941.875) 4 272.9917 272.9917@0.8020551 - 198.994@0.78671277 0.78671277 (197.98682, 3242.3574) 4 198.994 198.994@0.78671277 - C21 H10 N O2 0.79564035 [ C21 H10 N O2, mfg=78.90, overall=78.90 ] (307.06458, 8957.897)(308.06772, 1580.256) 5 308.0718 C21 H10 N O2 - 980.8381@0.8016997 0.8016997 (979.8308, 1164.43) 1 980.8381 980.8381@0.8016997 - 649.9212@0.81267685 0.81267685 (648.9139, 4842.71)(649.9187, 850.41)(650.9119, 645.23) 1 649.9212 649.9212@0.81267685 - 604.3038@0.8297882 0.8297882 (603.29645, 1412.1432)(604.2987, 833.95)(605.2997, 861.23) 3 604.3038 604.3038@0.8297882 - 602.2854@0.83063895 0.83063895 (601.2782, 1336.49) 1 602.2854 602.2854@0.83063895 - 573.309@0.83290505 0.83290505 (572.30194, 1023.5168) 3 573.309 573.309@0.83290505 - 496.285@0.86115944 0.86115944 (495.27832, 1086.9) 2 496.285 496.285@0.86115944 - 378.2071@0.87841666 0.87841666 (377.19965, 1906.732) 5 378.2071 378.2071@0.87841666 - 1134.9863@0.91345847 0.91345847 (1133.979, 1838.94) 1 1134.9863 1134.9863@0.91345847 - 397.1532@0.91537064 0.91537064 (396.1459, 4187.0234)(397.14908, 1027.665) 6 397.1532 397.1532@0.91537064 - 728.4221@1.0261977 1.0261977 (727.4148, 1313.99) 1 728.4221 728.4221@1.0261977 - 704.4194@1.0266098 1.0266098 (703.4144, 1568.5951)(704.4156, 881.13)(705.4143, 1455.76) 4 704.4194 704.4194@1.0266098 - 632.4002@1.0493227 1.0493227 (631.3923, 1637.3134)(632.3853, 630.13)(633.3967, 1352.32) 3 632.4002 632.4002@1.0493227 - 634.4031@1.0437138 1.0437138 (633.3944, 1627.5801)(634.39795, 716.81) 2 634.4031 634.4031@1.0437138 - 300.0353@1.0510262 1.0510262 (299.02783, 4466.23)(300.03143, 1217.655)(301.0236, 1065.96) 3 300.0353 300.0353@1.0510262 - 618.3859@1.0457091 1.0457091 (617.37915, 1359.145)(618.3886, 915.33)(619.38, 1551.89) 2 618.3859 618.3859@1.0457091 - 530.2602@1.0647023 1.0647023 (529.25745, 6946.89)(530.2632, 1929.2)(531.25867, 6800.83)(532.2628, 3267.93)(533.2722, 7213.3)(534.2794, 1977.61) 2 530.2602 530.2602@1.0647023 - 588.2917@1.0661926 1.0661926 (587.284, 4081.9402)(588.2878, 1648.4701)(589.2896, 3241.92)(590.29706, 1567.415)(591.2803, 2028.73) 3 588.2917 588.2917@1.0661926 - 530.9923@1.0631089 1.0631089 (529.985, 4010.32)(530.9886, 1252.86)(531.986, 7369.06)(532.9851, 1974.29)(533.9899, 4330.58)(534.9905, 1221.88) 1 530.9923 530.9923@1.0631089 - 566.5264@1.0668962 1.0668962 (565.5194, 2091.1802)(566.5243, 1134.84) 2 566.5264 566.5264@1.0668962 - 610.2683@1.0704736 1.0704736 (609.264, 1593.3633)(610.2672, 818.51)(611.265, 1683.445) 3 610.2683 610.2683@1.0704736 - 496.3764@1.0678958 1.0678958 (495.36823, 3136.1)(496.37177, 974.995) 2 496.3764 496.3764@1.0678958 - 494.2454@1.0661016 1.0661016 (493.2368, 1596.05)(475.2295, 1710.55) 1 494.2454 494.2454@1.0661016 - 553.2888@1.0690942 1.0690942 (552.2815, 1638.84)(553.2914, 883.28) 1 553.2888 553.2888@1.0690942 - 298.2505@1.0930057 1.0930057 (297.24176, 21252.387)(298.246, 4962.5)(279.233, 162828.28)(280.23602, 32002.973) 4 298.2505 298.2505@1.0930057 - 496.1562@1.0710894 1.0710894 (495.1489, 1276.5) 1 496.1562 496.1562@1.0710894 - 468.3438@1.0744323 1.0744323 (503.3161, 1931.84)(504.3159, 1159.83)(505.3076, 2035.15)(467.33615, 4930.955)(468.3382, 1583.215)(469.3195, 2766.73)(449.3253, 4159.44)(450.3302, 1350.34) 2 468.3438 468.3438@1.0744323 - 582.2604@1.0769053 1.0769053 (581.2516, 3403.5051)(582.25256, 1090.8)(583.25, 1702.215)(584.2573, 771.39) 2 582.2604 582.2604@1.0769053 - 281.1322@1.0764267 1.0764267 (561.2574, 3501.53)(562.2512, 987.43)(563.2571, 3998.9)(564.2586, 1188.99)(565.2649, 3107.31)(280.12628, 1440.6201) 2 281.1322 281.1322@1.0764267 - 310.109@1.0730846 1.0730846 (309.1017, 3161.02) 1 310.109 310.109@1.0730846 - 380.2916@1.0887536 1.0887536 (795.5575, 529.93)(379.2834, 1816.2699)(380.2851, 891.66) 4 380.2916 380.2916@1.0887536 - 596.2569@1.0780252 1.0780252 (595.25024, 3182.9668)(596.2524, 1182.7134)(597.2491, 3209.9802)(598.25073, 1077.3099)(599.2584, 1758.73) 3 596.2569 596.2569@1.0780252 - 674.4706@1.074082 1.074082 (673.4633, 5330.36)(674.465, 2127.0)(675.4792, 2589.72) 1 674.4706 674.4706@1.074082 - 480.3067@1.0760771 1.0760771 (479.2994, 1660.16)(480.3007, 603.27) 1 480.3067 480.3067@1.0760771 - 350.2786@1.0758665 1.0758665 (349.27155, 2217.49)(350.2768, 852.33) 2 350.2786 350.2786@1.0758665 - 652.4842@1.0770748 1.0770748 (651.477, 2817.93)(652.4755, 1312.55) 1 652.4842 652.4842@1.0770748 - 540.3646@1.0806683 1.0806683 (539.358, 2113.9465)(540.35986, 974.92004)(541.3714, 2367.07) 3 540.3646 540.3646@1.0806683 - 466.3282@1.0780723 1.0780723 (465.3209, 4358.83)(466.324, 1120.81) 1 466.3282 466.3282@1.0780723 - 578.2548@1.0811825 1.0811825 (577.24506, 2513.69)(578.2468, 1015.485)(579.25464, 4278.455)(580.2582, 1057.77)(581.2576, 3360.83) 2 578.2548 578.2548@1.0811825 - 556.4483@1.0823681 1.0823681 (555.4407, 4962.3765)(556.44366, 2207.4934) 3 556.4483 556.4483@1.0823681 - 448.3174@1.0806557 1.0806557 (447.3098, 2653.245)(448.3121, 1385.43) 2 448.3174 448.3174@1.0806557 - 398.228@1.0800674 1.0800674 (397.2207, 1833.02)(398.223, 598.88) 1 398.228 398.228@1.0800674 - 647.4448@1.0831108 1.0831108 (646.43774, 12905.2)(647.4484, 5967.53)(648.4521, 2348.62) 2 647.4448 647.4448@1.0831108 - 627.4786@1.0810649 1.0810649 (626.4713, 6775.08)(627.4808, 3742.46)(628.4827, 1068.19) 1 627.4786 627.4786@1.0810649 - 344.0884@1.0810649 1.0810649 (343.0811, 2684.76)(344.0816, 752.16) 1 344.0884 344.0884@1.0810649 - 628.3798@1.0820625 1.0820625 (627.3726, 2554.92)(628.3768, 1087.47)(629.3824, 1381.89) 1 628.3798 628.3798@1.0820625 - 730.5728@1.0820625 1.0820625 (729.5655, 1553.21)(730.571, 838.82) 1 730.5728 730.5728@1.0820625 - 234.1252@1.1324259 1.1324259 (233.11795, 2063.434)(234.1222, 663.96497) 5 234.1252 234.1252@1.1324259 - 498.3171@1.0840576 1.0840576 (497.3098, 2210.7)(498.3202, 952.32) 1 498.3171 498.3171@1.0840576 - 454.1701@1.0840576 1.0840576 (453.1628, 2613.77)(454.1662, 1267.97) 1 454.1701 454.1701@1.0840576 - 606.4479@1.0949131 1.0949131 (605.44165, 3871.975)(606.44617, 1742.855)(607.45703, 4200.777) 4 606.4479 606.4479@1.0949131 - 706.4611@1.0840576 1.0840576 (705.4539, 2704.59)(706.4572, 1309.41) 1 706.4611 706.4611@1.0840576 - 372.2504@1.0873982 1.0873982 (371.24323, 5822.0947)(372.2459, 1516.9099)(373.2502, 893.23) 2 372.2504 372.2504@1.0873982 - 684.4804@1.0854039 1.0854039 (683.4726, 6619.575)(684.47504, 2950.2349)(685.48474, 2576.98)(686.4841, 1419.19) 2 684.4804 684.4804@1.0854039 - 612.3844@1.0850552 1.0850552 (611.3771, 1734.78)(612.3745, 810.67) 1 612.3844 612.3844@1.0850552 - 382.0726@1.0878047 1.0878047 (381.06702, 3131.604)(382.06833, 1112.0834)(383.0677, 995.79) 5 382.0726 382.0726@1.0878047 - 453.1586@1.0850552 1.0850552 (452.1513, 3325.42) 1 453.1586 453.1586@1.0850552 - 379.1477@1.0897418 1.0897418 (378.14124, 3935.51) 4 379.1477 379.1477@1.0897418 - 414.3281@1.0860528 1.0860528 (413.3208, 2164.01)(414.3233, 759.74)(415.3205, 1601.55) 1 414.3281 414.3281@1.0860528 - 301.0393@1.0885514 1.0885514 (300.03156, 2765.94)(301.0318, 1282.8) 4 301.0393 301.0393@1.0885514 - 609.4672@1.0880479 1.0880479 (608.46, 2655.27) 1 609.4672 609.4672@1.0880479 - 225.0365@1.0890453 1.0890453 (224.0293, 1404.32) 1 225.0365 225.0365@1.0890453 - 388.2459@1.0890453 1.0890453 (387.2387, 1707.08)(388.2436, 773.98) 1 388.2459 388.2459@1.0890453 - 424.3161@1.0890453 1.0890453 (423.3088, 1642.09) 1 424.3161 424.3161@1.0890453 - 718.3654@1.092738 1.092738 (717.35693, 2109.88)(718.365, 1224.635)(719.3658, 3829.23) 3 718.3654 718.3654@1.092738 - 604.4303@1.090545 1.090545 (603.4222, 1275.1733)(604.4285, 968.03) 3 604.4303 604.4303@1.090545 - 370.2348@1.0929629 1.0929629 (739.458, 1054.61)(369.22888, 7238.5366)(370.23166, 1793.6266) 3 370.2348 370.2348@1.0929629 - 596.4262@1.094033 1.094033 (595.4189, 3031.9)(596.4227, 1201.19) 1 596.4262 596.4262@1.094033 - 378.1873@1.0924819 1.0924819 (377.18005, 3740.0)(378.18546, 1256.97) 2 378.1873 378.1873@1.0924819 - 598.4425@1.094033 1.094033 (597.4357, 2271.92)(598.4382, 872.33)(579.4242, 1513.16) 1 598.4425 598.4425@1.094033 - 666.4693@1.094033 1.094033 (665.462, 4281.45)(666.4649, 1824.6)(667.4776, 4172.57)(668.4808, 1303.81)(669.4903, 1688.27) 1 666.4693 666.4693@1.094033 - 658.4629@1.098374 1.098374 (657.45654, 29906.395)(658.4603, 10505.42)(659.46844, 3643.9248)(660.469, 1011.05) 2 658.4629 658.4629@1.098374 - 423.2099@1.091985 1.091985 (422.20422, 3757.4102)(423.2002, 1606.23) 2 423.2099 423.2099@1.091985 - 220.077@1.1039332 1.1039332 (219.06923, 3977.883)(220.07155, 1177.61) 3 220.077 220.077@1.1039332 - 1044.7227@1.0960282 1.0960282 (1043.7153, 1812.28)(1044.7197, 1237.92) 1 1044.7227 1044.7227@1.0960282 - 226.1205@1.0979459 1.0979459 (225.11327, 16469.979)(226.1168, 2482.8997) 6 226.1205 226.1205@1.0979459 - 481.1513@1.0980233 1.0980233 (480.144, 1784.47) 1 481.1513 481.1513@1.0980233 - 631.4389@1.1000183 1.1000183 (630.4316, 3848.68)(631.4475, 2710.47)(632.4522, 1104.64) 1 631.4389 631.4389@1.1000183 - 660.4185@1.0900536 1.0900536 (659.40674, 1899.9509)(660.4118, 1008.8658)(661.3901, 1054.98) 10 660.4185 660.4185@1.0900536 - 1022.7433@1.1010158 1.1010158 (1021.736, 1846.08)(1022.7384, 1118.25) 1 1022.7433 1022.7433@1.1010158 - 150.1045@1.1262953 1.1262953 (149.09706, 2103.516) 5 150.1045 150.1045@1.1262953 - 342.2052@1.1257937 1.1257937 (341.19757, 28860.209)(342.20074, 6431.88) 2 342.2052 342.2052@1.1257937 - 428.1135@1.1020133 1.1020133 (427.1062, 2121.65) 1 428.1135 428.1135@1.1020133 - 283.2588@1.1020133 1.1020133 (282.2515, 3048.08) 1 283.2588 283.2588@1.1020133 - 444.1328@1.1077935 1.1077935 (443.12305, 3561.7083)(444.1245, 1011.40594)(445.11905, 5342.962)(446.12726, 1077.405)(447.1347, 3215.015) 6 444.1328 444.1328@1.1077935 - 264.2085@1.1114014 1.1114014 (563.3812, 1124.48)(299.1826, 1666.4)(263.2012, 2030.9467)(264.2049, 813.94) 3 264.2085 264.2085@1.1114014 - 142.0017@1.1064459 1.1064459 (282.9922, 1034.86)(140.9939, 6199.77) 3 142.0017 142.0017@1.1064459 - 722.3868@1.1140152 1.1140152 (721.3813, 2302.4033)(722.3791, 1030.41)(723.3834, 694.06) 3 722.3868 722.3868@1.1140152 - 364.2015@1.1418061 1.1418061 (399.1706, 5743.1)(400.1716, 1584.47)(401.1698, 4873.95)(402.1773, 1092.99)(403.1889, 4531.27)(363.19095, 20629.266)(364.193, 4218.295)(365.19482, 9571.335)(366.19714, 2360.755)(367.2129, 3364.09)(368.2164, 941.5) 2 364.2015 364.2015@1.1418061 - 387.2071@1.1098866 1.1098866 (386.19952, 2660.73) 4 387.2071 387.2071@1.1098866 - 427.1976@1.1133512 1.1133512 (426.1891, 1979.77) 3 427.1976 427.1976@1.1133512 - 768.3638@1.1089959 1.1089959 (767.3565, 1677.24)(768.3623, 904.47)(769.3577, 1777.21) 1 768.3638 768.3638@1.1089959 - 710.4211@1.1209055 1.1209055 (709.4202, 2564.7375)(710.42334, 1251.9933) 4 710.4211 710.4211@1.1209055 - 354.2042@1.1068484 1.1068484 (707.4009, 2428.255)(708.4018, 1189.385)(709.4153, 3819.11)(710.4175, 1487.45)(711.4331, 2679.58)(353.1965, 2259.75)(354.2012, 929.59) 2 354.2042 354.2042@1.1068484 - 612.4228@1.1119885 1.1119885 (611.4155, 3433.21)(612.4196, 1239.67)(613.3949, 2283.91) 1 612.4228 612.4228@1.1119885 - 522.3549@1.1193475 1.1193475 (521.3469, 2326.4434)(522.3502, 1294.31)(523.361, 2422.11) 3 522.3549 522.3549@1.1193475 - 98.073@1.1380384 1.1380384 (195.13867, 2000.2866)(97.06585, 1196.75) 4 98.073 98.073@1.1380384 - 136.0886@1.1129861 1.1129861 (135.0813, 1884.05) 1 136.0886 136.0886@1.1129861 - 996.6436@1.1139836 1.1139836 (995.6356, 780.28)(977.6263, 1662.07)(978.6302, 1106.45)(979.6347, 1191.37) 1 996.6436 996.6436@1.1139836 - 687.4279@1.114981 1.114981 (686.4206, 4962.38) 1 687.4279 687.4279@1.114981 - 746.5664@1.114981 1.114981 (745.5591, 2043.98)(746.566, 1092.48) 1 746.5664 746.5664@1.114981 - 568.395@1.1159787 1.1159787 (567.3873, 1779.86)(568.3916, 886.89)(569.403, 1144.02)(549.3775, 1254.77)(550.3815, 567.0) 1 568.395 568.395@1.1159787 - 1000.6671@1.1159787 1.1159787 (999.6599, 3848.02)(1000.6623, 2296.11)(1001.6715, 2017.71) 1 1000.6671 1000.6671@1.1159787 - 684.4173@1.1159787 1.1159787 (683.4101, 1560.67)(684.4133, 885.25)(685.4162, 11027.79) 1 684.4173 684.4173@1.1159787 - 362.1849@1.1177233 1.1177233 (361.17752, 3749.2168)(362.1786, 1199.14) 3 362.1849 362.1849@1.1177233 - 704.4355@1.1169761 1.1169761 (703.4282, 5752.86)(704.4319, 2518.1) 1 704.4355 704.4355@1.1169761 - 982.656@1.1169761 1.1169761 (981.6488, 2788.23)(982.6498, 1424.01)(983.6637, 3689.92)(984.6682, 2083.27)(985.6756, 1529.97)(963.638, 910.66) 1 982.656 982.656@1.1169761 - 614.4365@1.1169761 1.1169761 (613.4293, 3297.85)(614.4316, 1336.27)(615.4459, 1305.48) 1 614.4365 614.4365@1.1169761 - 747.4447@1.1179737 1.1179737 (746.4374, 964.41)(747.4332, 827.76) 1 747.4447 747.4447@1.1179737 - 772.4583@1.1179737 1.1179737 (771.4511, 1079.03) 1 772.4583 772.4583@1.1179737 - 565.0969@1.1224729 1.1224729 (564.0896, 7615.814)(565.09235, 2139.26)(566.0871, 3634.7034)(567.0922, 2580.15)(568.0878, 1282.2) 3 565.0969 565.0969@1.1224729 - 670.4285@1.1186401 1.1186401 (669.42224, 6602.885)(670.4248, 2822.5098)(671.43634, 10808.65)(672.43896, 4191.385)(673.45215, 1802.7051)(674.4543, 962.06) 2 670.4285 670.4285@1.1186401 - 754.3701@1.1199687 1.1199687 (753.3628, 1749.31)(754.3627, 736.17)(755.3708, 596.43) 1 754.3701 754.3701@1.1199687 - 720.3752@1.1057943 1.1057943 (719.36835, 2249.1335)(720.37415, 885.78503)(721.376, 1490.2)(701.3566, 958.77) 3 720.3752 720.3752@1.1057943 - 300.1927@1.1199687 1.1199687 (599.3802, 2670.03)(600.3795, 1545.51)(601.3926, 1840.18)(299.1825, 1729.84) 1 300.1927 300.1927@1.1199687 - 252.2448@1.1199687 1.1199687 (251.2375, 6096.11)(252.2409, 1596.23) 1 252.2448 252.2448@1.1199687 - 1032.658@1.1209662 1.1209662 (1031.6515, 1893.96)(1032.6526, 1129.84)(1033.6573, 920.73)(1013.6392, 1325.42)(1014.6412, 875.52)(1015.6533, 1472.53) 1 1032.658 1032.658@1.1209662 - 718.4166@1.1198137 1.1198137 (717.4105, 2621.76)(718.41016, 1148.09)(719.426, 2692.5)(720.4291, 1597.79) 2 718.4166 718.4166@1.1198137 - 232.1449@1.1229612 1.1229612 (231.1376, 2436.86) 1 232.1449 232.1449@1.1229612 - 998.6521@1.1239587 1.1239587 (997.6448, 1260.12)(998.6423, 742.01) 1 998.6521 998.6521@1.1239587 - 326.2056@1.1365267 1.1365267 (651.4089, 2284.56)(652.4121, 997.75)(361.1681, 2033.31)(325.1958, 57315.773)(326.20004, 13076.32) 2 326.2056 326.2056@1.1365267 - 512.3689@1.1249561 1.1249561 (511.3616, 2767.55)(512.3644, 1230.55) 1 512.3689 512.3689@1.1249561 - 650.4697@1.1299436 1.1299436 (649.4624, 1168.54) 1 650.4697 650.4697@1.1299436 - 733.5008@1.1309412 1.1309412 (732.4936, 1343.51) 1 733.5008 733.5008@1.1309412 - 484.3402@1.1309412 1.1309412 (483.3329, 10889.42)(484.3352, 3298.18)(485.3438, 4622.7) 1 484.3402 484.3402@1.1309412 - 506.3233@1.1309412 1.1309412 (505.316, 2970.08)(506.3198, 817.47)(507.325, 1785.9) 1 506.3233 506.3233@1.1309412 - 413.1605@1.1329361 1.1329361 (412.1533, 1259.67) 1 413.1605 413.1605@1.1329361 - 730.4848@1.1297535 1.1297535 (729.47784, 3237.072)(730.4825, 1715.8479)(731.4929, 1436.5361) 5 730.4848 730.4848@1.1297535 - 192.0533@1.1336129 1.1336129 (419.0768, 721.62)(191.04584, 1883.984) 5 192.0533 192.0533@1.1336129 - 498.3185@1.1325433 1.1325433 (497.31128, 2535.69)(498.31537, 1213.135) 2 498.3185 498.3185@1.1325433 - 547.3368@1.1359286 1.1359286 (546.3295, 1497.66) 1 547.3368 547.3368@1.1359286 - 528.3284@1.1359286 1.1359286 (527.3205, 1183.94)(509.3106, 2463.18)(510.3145, 1037.51)(511.3238, 1887.02) 1 528.3284 528.3284@1.1359286 - 706.449@1.1359286 1.1359286 (705.4418, 4057.73)(706.4425, 1537.65) 1 706.449 706.449@1.1359286 - 454.2305@1.1359286 1.1359286 (453.2233, 3402.74) 1 454.2305 454.2305@1.1359286 - 702.4203@1.1164382 1.1164382 (701.4211, 1940.43)(702.4218, 1093.1434)(703.4333, 1644.43) 3 702.4203 702.4203@1.1164382 - 198.1254@1.1410875 1.1410875 (197.11816, 17366.402)(198.1213, 2158.015) 3 198.1254 198.1254@1.1410875 - 570.341@1.1439085 1.1439085 (569.3338, 2042.23)(570.3332, 1097.27)(571.3482, 2946.62)(572.3494, 1355.39)(573.3588, 1241.84) 1 570.341 570.341@1.1439085 - 481.2545@1.1439085 1.1439085 (480.2473, 1261.17) 1 481.2545 481.2545@1.1439085 - 464.2611@1.1448425 1.1448425 (463.2543, 3550.966)(464.25717, 1369.4226) 5 464.2611 464.2611@1.1448425 - 728.433@1.1449059 1.1449059 (727.4257, 3458.66)(728.4312, 1548.31) 1 728.433 728.433@1.1449059 - 448.2667@1.1459035 1.1459035 (447.2594, 3049.11)(429.2488, 3528.04)(430.2487, 1202.56) 1 448.2667 448.2667@1.1459035 - 762.4711@1.1459035 1.1459035 (761.4638, 2093.44)(762.4665, 793.94)(763.4634, 986.46) 1 762.4711 762.4711@1.1459035 - 462.1175@1.146901 1.146901 (461.1102, 1501.56) 1 462.1175 462.1175@1.146901 - 516.3267@1.1478984 1.1478984 (515.3194, 2070.93)(516.3228, 822.0)(517.3096, 1012.51) 1 516.3267 516.3267@1.1478984 - 714.4878@1.148896 1.148896 (713.4806, 4501.99)(714.484, 1880.12)(715.4906, 1631.25)(716.5024, 347.08) 1 714.4878 714.4878@1.148896 - 444.1516@1.1508908 1.1508908 (443.1444, 3062.83) 1 444.1516 444.1516@1.1508908 - 244.1304@1.1528858 1.1528858 (279.0993, 2689.96)(243.1233, 4610.9) 1 244.1304 244.1304@1.1528858 - 199.0479@1.1546383 1.1546383 (198.04036, 1872.89) 3 199.0479 199.0479@1.1546383 - 242.1146@1.1975856 1.1975856 (241.1079, 3877.617)(242.1118, 904.39)(223.09656, 11703.97)(224.0997, 1747.95) 3 242.1146 242.1146@1.1975856 - 690.4528@1.1538833 1.1538833 (689.4455, 4942.04)(690.4505, 1563.97) 1 690.4528 690.4528@1.1538833 - 402.2241@1.1558782 1.1558782 (401.2168, 3188.59)(402.2207, 952.89) 1 402.2241 402.2241@1.1558782 - 214.0837@1.1527194 1.1527194 (463.1332, 1166.63)(213.07686, 2412.9634) 3 214.0837 214.0837@1.1527194 - 396.2497@1.1896319 1.1896319 (395.24265, 2442.466)(396.24536, 1015.0334)(397.2518, 1056.38)(377.2325, 5893.08)(378.23608, 2089.37) 5 396.2497 396.2497@1.1896319 - 112.0884@1.159868 1.159868 (223.1694, 4358.88)(111.0815, 1167.92) 1 112.0884 112.0884@1.159868 - 204.1504@1.1618631 1.1618631 (203.1431, 2021.53) 1 204.1504 204.1504@1.1618631 - 150.1044@1.193901 1.193901 (149.09688, 2309.4202) 6 150.1044 150.1044@1.193901 - 342.204@1.1771578 1.1771578 (341.19678, 28427.06)(342.1998, 5780.115) 2 342.204 342.204@1.1771578 - 182.1303@1.1807411 1.1807411 (181.123, 6633.875)(182.1262, 1392.35) 2 182.1303 182.1303@1.1807411 - 190.1355@1.1715047 1.1715047 (189.1277, 1473.4199) 2 190.1355 190.1355@1.1715047 - 412.2439@1.1906315 1.1906315 (411.2374, 2049.2869)(412.2347, 1138.82)(393.2262, 5033.965)(394.23065, 1621.085) 3 412.2439 412.2439@1.1906315 - 558.3733@1.148789 1.148789 (593.3382, 886.1)(557.3697, 2276.51)(558.3648, 1582.21) 2 558.3733 558.3733@1.148789 - 468.3084@1.17483 1.17483 (467.3011, 1179.87) 1 468.3084 468.3084@1.17483 - 405.1995@1.1819364 1.1819364 (404.19202, 3481.1934) 3 405.1995 405.1995@1.1819364 - 182.1671@1.1777338 1.1777338 (181.1595, 1840.2351) 2 182.1671 182.1671@1.1777338 - 482.3577@1.1768248 1.1768248 (481.3504, 1696.32) 1 482.3577 482.3577@1.1768248 - 374.1985@1.176661 1.176661 (747.3889, 711.42)(373.19098, 12177.67)(374.19434, 2708.635)(375.2028, 3491.82)(355.1781, 5467.8) 2 374.1985 374.1985@1.176661 - 454.1206@1.1762989 1.1762989 (453.11365, 2642.3499)(454.1059, 712.13)(455.1188, 1450.93)(435.1038, 1835.1) 3 454.1206 454.1206@1.1762989 - 692.408@1.1788197 1.1788197 (691.4007, 1588.79)(692.4072, 683.89)(693.4096, 1116.25) 1 692.408 692.408@1.1788197 - 697.447@1.1828094 1.1828094 (696.4397, 1543.2) 1 697.447 697.447@1.1828094 - 372.1961@1.1772606 1.1772606 (371.1856, 3135.15)(372.19006, 925.01)(353.1815, 1869.21) 2 372.1961 372.1961@1.1772606 - 674.4583@1.1838069 1.1838069 (673.451, 4551.19)(674.4545, 1261.25) 1 674.4583 674.4583@1.1838069 - 732.4199@1.1543702 1.1543702 (731.40845, 1515.8574)(732.416, 1070.4434)(733.4219, 833.73)(713.3896, 934.15) 4 732.4199 732.4199@1.1543702 - 423.1474@1.1897819 1.1897819 (422.14038, 1950.7849) 2 423.1474 423.1474@1.1897819 - 284.1622@1.2414668 1.2414668 (283.15466, 2034.865)(284.1569, 943.39) 2 284.1622 284.1622@1.2414668 - 403.1835@1.1867992 1.1867992 (402.1762, 1214.33) 1 403.1835 403.1835@1.1867992 - 384.2862@1.1867992 1.1867992 (383.2789, 966.06) 1 384.2862 384.2862@1.1867992 - 138.1043@1.188794 1.188794 (137.097, 3614.93) 1 138.1043 138.1043@1.188794 - 441.1593@1.1351027 1.1351027 (440.15265, 2683.2175)(441.1413, 1743.51) 4 441.1593 441.1593@1.1351027 - 710.421@1.1886287 1.1886287 (709.4127, 2111.705)(710.4155, 909.075)(711.4302, 1587.2001) 2 710.421 710.421@1.1886287 - 688.4377@1.1907889 1.1907889 (687.4305, 2947.36)(688.4347, 1118.26) 1 688.4377 688.4377@1.1907889 - 680.4474@1.1306552 1.1306552 (679.4431, 1878.64)(680.4476, 921.08)(681.4444, 1246.14)(661.4281, 2301.78)(662.4323, 1366.89)(663.4443, 1598.07) 3 680.4474 680.4474@1.1306552 - 426.1635@1.1926658 1.1926658 (425.1554, 5118.05)(426.16913, 1871.875)(427.15466, 5103.6953)(428.1542, 1074.72) 2 426.1635 426.1635@1.1926658 - 722.4388@1.1937811 1.1937811 (721.4315, 1491.15) 1 722.4388 722.4388@1.1937811 - 158.0582@1.1986492 1.1986492 (157.05078, 3245.0)(158.055, 734.92) 6 158.0582 158.0582@1.1986492 - 446.161@1.195776 1.195776 (445.1537, 4203.26)(446.152, 1395.85) 1 446.161 446.161@1.195776 - 431.2516@1.197771 1.197771 (430.2443, 2605.12) 1 431.2516 431.2516@1.197771 - 344.2925@1.197771 1.197771 (343.2852, 2247.71) 1 344.2925 344.2925@1.197771 - 602.4128@1.1997657 1.1997657 (601.4055, 2449.87)(602.4106, 992.36) 1 602.4128 602.4128@1.1997657 - 539.4168@1.1997657 1.1997657 (574.3862, 1794.12)(575.3898, 1055.92)(538.4096, 3953.4)(539.4144, 1299.61)(540.4243, 1673.05) 1 539.4168 539.4168@1.1997657 - 410.2313@1.2023542 1.2023542 (445.19757, 1229.505)(409.22308, 4189.012)(410.22562, 1283.9226) 4 410.2313 410.2313@1.2023542 - 782.4086@1.202758 1.202758 (781.4013, 687.11)(782.4058, 586.13)(783.4153, 1319.28)(784.42, 714.52)(785.4329, 860.25) 1 782.4086 782.4086@1.202758 - 170.0939@1.2588458 1.2588458 (169.0867, 3072.735) 2 170.0939 170.0939@1.2588458 - 194.094@1.2087424 1.2087424 (193.0867, 8086.81)(194.0902, 1425.45) 1 194.094 194.094@1.2087424 - 386.2295@1.2055442 1.2055442 (385.22235, 3541.29)(386.2251, 1508.9) 2 386.2295 386.2295@1.2055442 - 302.2451@1.2147269 1.2147269 (301.2379, 2871.09)(302.2417, 649.65) 1 302.2451 302.2451@1.2147269 - 182.0941@1.1853502 1.1853502 (399.1541, 2412.78)(400.1547, 932.19)(401.1516, 2878.22)(363.1817, 5179.99)(364.1851, 1358.74)(181.0864, 5075.335)(182.08975, 1162.48) 4 182.0941 182.0941@1.1853502 - 401.2222@1.2231522 1.2231522 (400.21497, 4035.8)(401.218, 3925.28) 2 401.2222 401.2222@1.2231522 - 423.208@1.2256982 1.2256982 (422.2007, 2015.11) 1 423.208 423.208@1.2256982 - 286.2135@1.225128 1.225128 (285.20654, 3336.61)(286.21, 759.565) 3 286.2135 286.2135@1.225128 - 396.1897@1.2266957 1.2266957 (395.1824, 2791.72)(396.1853, 1169.74) 1 396.1897 396.1897@1.2266957 - 260.1258@1.2276931 1.2276931 (259.1223, 560.55)(241.1077, 6962.5)(242.1115, 1199.83) 1 260.1258 260.1258@1.2276931 - 508.1687@1.2499586 1.2499586 (507.1624, 1553.9551)(508.1703, 561.415)(509.164, 598.45996) 2 508.1687 508.1687@1.2499586 - 407.205@1.248638 1.248638 (406.1978, 1238.52) 1 407.205 407.205@1.248638 - 405.2562@1.2496353 1.2496353 (404.2443, 918.62)(386.2388, 9825.55)(387.2413, 5430.71) 1 405.2562 405.2562@1.2496353 - 393.2349@1.2496353 1.2496353 (392.2276, 6052.35)(393.2307, 2741.47) 1 393.2349 393.2349@1.2496353 - 248.1445@1.2426128 1.2426128 (283.11438, 2857.0352)(247.13513, 2718.0942)(248.138, 729.25) 5 248.1445 248.1445@1.2426128 - 258.1113@1.2409602 1.2409602 (293.08115, 1959.2251)(257.10318, 2112.1533) 3 258.1113 258.1113@1.2409602 - 446.3015@1.3244312 1.3244312 (445.29535, 1293.605) 2 446.3015 446.3015@1.3244312 - 116.0472@1.2875346 1.2875346 (115.0399, 2195.49) 1 116.0472 116.0472@1.2875346 - 282.9785@1.2965106 1.2965106 (281.9712, 1587.54) 1 282.9785 282.9785@1.2965106 - 445.1949@1.2548447 1.2548447 (444.18613, 1595.2167)(445.1879, 645.36) 3 445.1949 445.1949@1.2548447 - 440.253@1.3174541 1.3174541 (439.2457, 1560.99) 1 440.253 440.253@1.3174541 - 156.0785@1.3201033 1.3201033 (155.07129, 8219.999)(156.07439, 1252.476) 8 156.0785 156.0785@1.3201033 - 434.1639@1.2753952 1.2753952 (433.15845, 1066.4451) 2 434.1639 434.1639@1.2753952 - 180.1149@1.3434532 1.3434532 (179.10759, 3100.136) 5 180.1149 180.1149@1.3434532 - 554.2575@1.3613343 1.3613343 (553.2502, 1368.26) 1 554.2575 554.2575@1.3613343 - 218.1509@1.3613343 1.3613343 (217.1436, 1690.15) 1 218.1509 218.1509@1.3613343 - 562.2427@1.3643261 1.3643261 (561.2354, 1304.35) 1 562.2427 562.2427@1.3643261 - 995.9373@1.3782877 1.3782877 (994.93, 1308.74) 1 995.9373 995.9373@1.3782877 - 296.9566@1.3811462 1.3811462 (295.949, 2730.655)(296.9518, 1013.525) 2 296.9566 296.9566@1.3811462 - 373.1916@1.2945884 1.2945884 (372.18457, 1500.9332) 3 373.1916 373.1916@1.2945884 - 306.1493@1.4438862 1.4438862 (305.1422, 2080.6226)(306.1463, 617.88) 4 306.1493 306.1493@1.4438862 - 290.1365@1.4131906 1.4131906 (289.1292, 1403.02) 1 290.1365 290.1365@1.4131906 - 260.1257@1.4141879 1.4141879 (259.1184, 5497.09)(260.1221, 1118.54) 1 260.1257 260.1257@1.4141879 - 230.1518@1.4141879 1.4141879 (229.1445, 2441.25) 1 230.1518 230.1518@1.4141879 - 302.2086@1.415185 1.415185 (301.2013, 1933.94) 1 302.2086 302.2086@1.415185 - 662.5111@1.419174 1.419174 (661.5038, 1023.47) 1 662.5111 662.5111@1.419174 - 242.0648@1.4275637 1.4275637 (241.05803, 3437.5764)(242.0608, 698.47) 3 242.0648 242.0648@1.4275637 - 234.1468@1.4281487 1.4281487 (233.1395, 1798.34) 1 234.1468 234.1468@1.4281487 - 413.0672@1.512908 1.512908 (412.0599, 2016.19) 1 413.0672 413.0672@1.512908 - 200.1414@1.5450914 1.5450914 (199.13416, 1829.76) 2 200.1414 200.1414@1.5450914 - 198.0895@1.587691 1.587691 (197.0822, 1206.0) 1 198.0895 198.0895@1.587691 - 666.0857@1.5971153 1.5971153 (665.0781, 2703.8) 2 666.0857 666.0857@1.5971153 - 351.9681@1.6136148 1.6136148 (350.9608, 2099.69)(351.9663, 731.63)(352.9672, 974.33) 1 351.9681 351.9681@1.6136148 - 739.0906@1.6245825 1.6245825 (738.0833, 2443.97)(739.0839, 1024.33) 1 739.0906 739.0906@1.6245825 - 604.2172@1.6321855 1.6321855 (603.20996, 2204.9634)(604.2125, 1316.81) 3 604.2172 604.2172@1.6321855 - 753.5194@1.6570802 1.6570802 (752.5126, 1037.26)(753.5171, 633.54504) 2 753.5194 753.5194@1.6570802 - 314.0028@1.6608799 1.6608799 (312.99585, 2077.83) 2 314.0028 314.0028@1.6608799 - 388.1269@1.693378 1.693378 (387.1197, 1899.53) 1 388.1269 388.1269@1.693378 - 376.1148@1.7081901 1.7081901 (375.1061, 1476.3134) 3 376.1148 376.1148@1.7081901 - 391.1653@1.708333 1.708333 (390.1581, 1141.0) 1 391.1653 391.1653@1.708333 - 434.1536@1.6353774 1.6353774 (433.1444, 1610.2649)(434.148, 720.43) 2 434.1536 434.1536@1.6353774 - 110.073@1.7094691 1.7094691 (255.1148, 1488.03)(109.06575, 2429.335) 2 110.073 110.073@1.7094691 - 135.0684@1.7088662 1.7088662 (134.06107, 2690.0) 3 135.0684 135.0684@1.7088662 - 368.9358@1.7123407 1.7123407 (403.904, 1158.64)(367.9287, 1082.5333) 3 368.9358 368.9358@1.7123407 - 174.9699@1.7236437 1.7236437 (173.96242, 1288.3334)(174.95801, 420.03) 3 174.9699 174.9699@1.7236437 - C10 H22 Cl2 N4 O2 S3 1.8819574 [ C10 H22 Cl2 N4 O2 S3, mfg=47.61, overall=47.61 ] (395.02097, 2549.517) 14 396.028 C10 H22 Cl2 N4 O2 S3 - 243.0213@1.8933667 1.8933667 (242.01419, 2217.621) 9 243.0213 243.0213@1.8933667 - 238.0338@2.0007262 2.0007262 (237.02705, 1301.325) 2 238.0338 238.0338@2.0007262 - 1041.0453@2.0147674 2.0147674 (1040.038, 24617.426)(1041.0404, 6785.0547)(1042.0435, 2147.545) 2 1041.0453 1041.0453@2.0147674 - 408.287@2.0430229 2.0430229 (815.5648, 564.72)(443.25726, 1360.74)(407.27988, 7201.884)(408.28296, 2471.15)(409.2854, 1223.36) 7 408.287 408.287@2.0430229 - 160.0162@2.0645733 2.0645733 (159.00882, 10962.943) 5 160.0162 160.0162@2.0645733 - 159.0197@2.06648 2.06648 (158.01247, 7238.4883) 6 159.0197 159.0197@2.06648 - 214.0817@2.11109 2.11109 (213.0744, 1535.84) 1 214.0817 214.0817@2.11109 - 751.5045@2.112266 2.112266 (750.4968, 2857.94)(751.4995, 1398.8)(752.5113, 1263.95) 2 751.5045 751.5045@2.112266 - 264.0998@2.1172225 2.1172225 (263.0906, 1479.0267)(245.0821, 19261.0)(246.0836, 2531.57)(247.0846, 2362.5) 3 264.0998 264.0998@2.1172225 - 347.1423@2.1300304 2.1300304 (346.135, 1301.38) 1 347.1423 347.1423@2.1300304 - 506.1855@2.1529582 2.1529582 (505.1782, 1317.38) 1 506.1855 506.1855@2.1529582 - 224.8569@2.1796298 2.1796298 (223.84879, 1865.385)(205.8399, 1899.77) 4 224.8569 224.8569@2.1796298 - 95.9879@2.2317102 2.2317102 (94.9807, 6159.43) 1 95.9879 95.9879@2.2317102 - 280.05@2.2899556 2.2899556 (279.04193, 2382.9175)(280.04828, 443.855)(281.03174, 958.16003) 4 280.05 280.05@2.2899556 - 262.1431@2.3742433 2.3742433 (261.13635, 1746.935)(262.1383, 599.99) 2 262.1431 262.1431@2.3742433 - 198.1258@2.5297744 2.5297744 (197.1185, 1709.79) 1 198.1258 198.1258@2.5297744 - 203.0453@2.5492241 2.5492241 (202.03885, 5612.1025) 5 203.0453 203.0453@2.5492241 - 295.043@2.6105268 2.6105268 (294.03552, 1223.5934)(295.0361, 822.28) 3 295.043 295.043@2.6105268 - 262.0447@2.7664628 2.7664628 (261.03775, 2298.265) 2 262.0447 262.0447@2.7664628 - 274.0824@2.866019 2.866019 (273.0748, 2383.88) 2 274.0824 274.0824@2.866019 - 549.1798@2.833393 2.833393 (548.1723, 2317.06)(549.1737, 860.53) 2 549.1798 549.1798@2.833393 - 557.2541@3.3233588 3.3233588 (556.2461, 1500.085) 2 557.2541 557.2541@3.3233588 - 307.9532@3.4822896 3.4822896 (306.94586, 2003.6221) 5 307.9532 307.9532@3.4822896 - 333.9692@3.490715 3.490715 (332.96185, 1419.585) 2 333.9692 333.9692@3.490715 - 318.9868@3.5734138 3.5734138 (317.9797, 1999.153)(318.9817, 772.07996)(319.9835, 523.87) 7 318.9868 318.9868@3.5734138 - 272.9819@3.5808613 3.5808613 (271.9746, 1321.44) 1 272.9819 272.9819@3.5808613 - 998.591@3.6137884 3.6137884 (997.5838, 1454.5)(998.588, 1192.51) 1 998.591 998.591@3.6137884 - 584.273@3.623781 3.623781 (583.26654, 2901.6226)(584.26935, 943.525) 4 584.273 584.273@3.623781 - 257.0667@3.761248 3.761248 (256.05988, 1525.6721) 5 257.0667 257.0667@3.761248 - 446.186@3.765472 3.765472 (445.1787, 2156.49)(446.182, 824.92) 1 446.186 446.186@3.765472 - 598.2535@3.8402398 3.8402398 (597.2458, 1865.81)(598.2492, 788.88) 2 598.2535 598.2535@3.8402398 - 1110.5225@3.9096134 3.9096134 (1109.5138, 2469.3865)(1110.5176, 1523.1266)(1111.514, 2096.31)(1112.5166, 1057.13) 3 1110.5225 1110.5225@3.9096134 - 1647.7924@3.9102032 3.9102032 (1646.785, 870.89)(1647.7877, 742.06)(1648.786, 837.94) 1 1647.7924 1647.7924@3.9102032 - 558.302@3.911672 3.911672 (557.29565, 1065.7)(539.2826, 943.73) 2 558.302 558.302@3.911672 - 213.0307@3.947507 3.947507 (212.02344, 4072.0798)(213.01736, 1272.8774)(214.0197, 602.1) 9 213.0307 213.0307@3.947507 - 1052.5632@4.0111427 4.0111427 (1051.5542, 5950.85)(1052.5585, 3512.17)(1053.5596, 2117.475)(1054.5629, 668.97) 3 1052.5632 1052.5632@4.0111427 - 383.9246@4.0080414 4.0080414 (382.9174, 1435.61) 1 383.9246 383.9246@4.0080414 - 656.2178@4.011641 4.011641 (655.2098, 2455.0625)(656.21326, 1240.2576)(657.2185, 1241.2968) 4 656.2178 656.2178@4.011641 - 631.2062@4.011037 4.011037 (630.1989, 1320.89) 1 631.2062 631.2062@4.011037 - 748.5243@4.010744 4.010744 (747.5164, 1413.2451)(748.5181, 806.08) 2 748.5243 748.5243@4.010744 - 537.2727@4.327555 4.327555 (1109.5137, 1830.6934)(1110.5177, 1308.36)(1111.5122, 1247.595)(1112.5167, 831.18)(572.2422, 9316.742)(573.2455, 2699.518)(574.2404, 3540.224)(536.26544, 1907.9619) 5 537.2727 537.2727@4.327555 - 326.1135@4.3426247 4.3426247 (325.1062, 1525.55) 1 326.1135 326.1135@4.3426247 - 641.2378@4.60177 4.60177 (640.22986, 1903.6401)(641.23584, 556.205)(642.2295, 701.9) 4 641.2378 641.2378@4.60177 - 523.793@4.661682 4.661682 (522.78656, 3900.519)(523.78735, 1912.825)(524.78296, 8500.66)(525.78723, 688.595)(526.7809, 8646.845)(527.7849, 710.29004)(528.7804, 2751.325) 10 523.793 523.793@4.661682 - 894.5452@4.718138 4.718138 (893.53766, 2132.1116)(894.5414, 1003.9) 6 894.5452 894.5452@4.718138 - 773.5213@4.8180394 4.8180394 (772.5135, 1185.8365)(773.5166, 868.08) 3 773.5213 773.5213@4.8180394 - 776.539@4.8264537 4.8264537 (775.5317, 1133.31)(776.5392, 660.99) 1 776.539 776.539@4.8264537 - 775.5346@4.8260174 4.8260174 (774.52814, 2289.828)(775.53094, 1021.8475) 5 775.5346 775.5346@4.8260174 - 773.5198@4.87847 4.87847 (772.5126, 1427.22) 1 773.5198 773.5198@4.87847 - 919.5709@5.4080706 5.4080706 (918.5636, 982.46)(919.5721, 837.88)(920.5781, 726.78) 1 919.5709 919.5709@5.4080706 - 997.5439@5.4932466 5.4932466 (996.5366, 1659.22)(997.5401, 926.34) 1 997.5439 997.5439@5.4932466 - 941.0449@5.56742 5.56742 (940.0376, 1186.88) 1 941.0449 941.0449@5.56742 - 1066.0587@5.5684223 5.5684223 (1065.0514, 990.63) 1 1066.0587 1066.0587@5.5684223 - 669.036@5.5779366 5.5779366 (668.0286, 1273.3966) 3 669.036 669.036@5.5779366 - 691.0173@5.573435 5.573435 (690.0101, 1278.04) 1 691.0173 691.0173@5.573435 - 772.4001@5.7775917 5.7775917 (771.3919, 1841.6034)(772.3981, 860.025) 3 772.4001 772.4001@5.7775917 - 1106.8173@5.810116 5.810116 (1105.8099, 1331.6)(1106.809, 706.5) 1 1106.8173 1106.8173@5.810116 - 432.2705@5.8141294 5.8141294 (431.2633, 1243.36) 1 432.2705 432.2705@5.8141294 - 895.5761@5.832112 5.832112 (930.5334, 1403.74)(894.56757, 3605.5408)(895.5695, 2051.106)(896.5824, 8764.634)(897.5856, 4340.3057)(876.5542, 1610.02) 11 895.5761 895.5761@5.832112 - 920.5761@5.8309517 5.8309517 (919.571, 1386.48)(920.57697, 1079.3567)(921.5811, 703.69) 3 920.5761 920.5761@5.8309517 - 1270.2777@5.830008 5.830008 (1269.2694, 1477.7799) 3 1270.2777 1270.2777@5.830008 - 170.096@5.950776 5.950776 (169.08803, 1257.1914) 7 170.096 170.096@5.950776 - 382.1978@5.8479357 5.8479357 (381.19012, 1456.01) 2 382.1978 382.1978@5.8479357 - 883.5727@5.8562717 5.8562717 (882.5654, 1029.4) 1 883.5727 883.5727@5.8562717 - 286.0377@6.1091084 6.1091084 (285.03085, 1234.465) 2 286.0377 286.0377@6.1091084 - 300.9267@6.2251654 6.2251654 (299.91904, 1459.9199) 4 300.9267 300.9267@6.2251654 - 146.0846@6.2455416 6.2455416 (145.07706, 5093.705)(146.0805, 1181.52) 2 146.0846 146.0846@6.2455416 - 318.0277@6.328327 6.328327 (317.0204, 1022.63) 1 318.0277 318.0277@6.328327 - 307.016@6.401726 6.401726 (306.0088, 1447.08) 1 307.016 307.016@6.401726 - 879.5816@6.4422145 6.4422145 (878.5747, 1826.7633)(879.5784, 1107.74) 3 879.5816 879.5816@6.4422145 - 949.584@6.4660935 6.4660935 (948.5768, 1286.85)(949.5815, 746.65) 1 949.584 949.584@6.4660935 - 895.5419@6.5445657 6.5445657 (894.5346, 2133.05)(895.5375, 1068.41) 1 895.5419 895.5419@6.5445657 - 773.3683@6.607311 6.607311 (772.3623, 1675.91)(773.3641, 1003.34) 2 773.3683 773.3683@6.607311 - 623.3775@6.6170235 6.6170235 (622.3712, 1514.505) 2 623.3775 623.3775@6.6170235 - 879.5461@6.6220574 6.6220574 (878.5388, 1776.32)(879.542, 850.82) 1 879.5461 879.5461@6.6220574 - 785.4317@6.631828 6.631828 (784.4248, 1912.0016)(785.4279, 1051.086) 6 785.4317 785.4317@6.631828 - 813.3258@6.6673574 6.6673574 (812.3185, 1233.79) 1 813.3258 813.3258@6.6673574 - 665.314@6.7956753 6.7956753 (664.30646, 1764.62)(665.31, 686.86) 2 665.314 665.314@6.7956753 - 1092.6577@6.867196 6.867196 (1091.6506, 1382.6481)(1092.6545, 895.745)(1093.6396, 811.45) 5 1092.6577 1092.6577@6.867196 - 1148.645@6.8935485 6.8935485 (1147.639, 1931.66)(1148.6433, 1241.435) 4 1148.645 1148.645@6.8935485 - 261.9661@6.9094753 6.9094753 (260.9589, 1745.2666) 3 261.9661 261.9661@6.9094753 - 797.4677@6.958503 6.958503 (796.4604, 1574.83)(797.463, 881.14) 1 797.4677 797.4677@6.958503 - 585.3636@7.0349674 7.0349674 (584.35596, 1751.3)(585.35974, 825.28) 4 585.3636 585.3636@7.0349674 - 234.0351@7.1627626 7.1627626 (233.0279, 3709.73) 2 234.0351 234.0351@7.1627626 - 647.3276@7.178726 7.178726 (646.32056, 2314.915)(647.3236, 1234.35) 2 647.3276 647.3276@7.178726 - 685.3067@7.1965494 7.1965494 (684.2994, 1524.53) 1 685.3067 685.3067@7.1965494 - 629.3167@7.213541 7.213541 (628.30945, 2712.5452)(629.31287, 968.6975) 4 629.3167 629.3167@7.213541 - 234.0354@7.303559 7.303559 (233.0281, 2299.33) 1 234.0354 234.0354@7.303559 - 259.078@7.2995167 7.2995167 (258.07098, 2655.95) 4 259.078 259.078@7.2995167 - 632.3355@7.4176984 7.4176984 (631.3283, 2775.1)(632.3303, 919.4) 1 632.3355 632.3355@7.4176984 - 529.2283@7.41494 7.41494 (528.2209, 2973.1426)(529.2238, 1026.24) 7 529.2283 529.2283@7.41494 - 465.2124@7.487883 7.487883 (464.20517, 1749.34) 3 465.2124 465.2124@7.487883 - 671.3267@7.5447516 7.5447516 (670.31934, 828.28503) 2 671.3267 671.3267@7.5447516 - 574.0505@0.66460836 0.66460836 (573.04315, 1811.5934) 3 574.0505 574.0505@0.66460836 - 675.9887@0.6645884 0.6645884 (674.9816, 2745.95)(675.9843, 1236.85)(676.9785, 2825.36) 2 675.9887 675.9887@0.6645884 - 309.0239@0.6674421 0.6674421 (617.0404, 1383.31)(308.0168, 1017.98) 1 309.0239 309.0239@0.6674421 - 280.0229@0.726549 0.726549 (279.01636, 1429.605) 2 280.0229 280.0229@0.726549 - 80.9646@0.7313908 0.7313908 (79.9573, 10573.25)(80.9648, 1353.14) 1 80.9646 80.9646@0.7313908 - 727.4509@0.7524579 0.7524579 (726.44366, 10934.7295)(727.4478, 1240.78) 3 727.4509 727.4509@0.7524579 - 704.8013@0.76036686 0.76036686 (703.7941, 1314.12) 1 704.8013 704.8013@0.76036686 - 535.7257@0.7620831 0.7620831 (534.7184, 2019.29) 2 535.7257 535.7257@0.7620831 - 650.9255@0.766621 0.766621 (649.9182, 2796.505)(650.9092, 186.48001)(651.9168, 1458.375) 2 650.9255 650.9255@0.766621 - 496.0486@0.76923037 0.76923037 (495.04163, 4732.6274)(496.04507, 1659.0767)(497.0443, 841.23) 4 496.0486 496.0486@0.76923037 - 457.8162@0.7702573 0.7702573 (456.8082, 2061.6301) 3 457.8162 457.8162@0.7702573 - 612.6927@0.77228445 0.77228445 (611.6847, 2538.79) 3 612.6927 612.6927@0.77228445 - 459.8136@0.7713578 0.7713578 (458.8063, 1300.71) 1 459.8136 459.8136@0.7713578 - 629.8476@0.7719865 0.7719865 (628.84045, 2077.565) 2 629.8476 629.8476@0.7719865 - 598.7451@0.77257705 0.77257705 (597.7368, 1813.73) 2 598.7451 598.7451@0.77257705 - 708.5627@0.77248603 0.77248603 (707.55554, 1715.4099) 2 708.5627 708.5627@0.77248603 - 625.8542@0.7723569 0.7723569 (624.8469, 2071.85) 1 625.8542 625.8542@0.7723569 - 323.8536@0.7843469 0.7843469 (322.8464, 1470.29) 1 323.8536 323.8536@0.7843469 - 177.8825@0.7969415 0.7969415 (176.87497, 1392.544) 5 177.8825 177.8825@0.7969415 - 269.0718@0.7898286 0.7898286 (268.06473, 3879.3916)(269.06937, 1035.0525)(270.0595, 812.63) 6 269.0718 269.0718@0.7898286 - 661.009@0.80105776 0.80105776 (660.0023, 2300.035) 2 661.009 661.009@0.80105776 - 328.0517@0.7983351 0.7983351 (327.0444, 2685.79) 1 328.0517 328.0517@0.7983351 - 673.0816@0.79905576 0.79905576 (672.07385, 10982.885)(673.07715, 3678.605)(674.0731, 2316.145) 2 673.0816 673.0816@0.79905576 - 505.975@0.7993342 0.7993342 (504.9677, 1598.79) 1 505.975 505.975@0.7993342 - 913.027@0.8013325 0.8013325 (912.0197, 1340.59) 1 913.027 913.027@0.8013325 - 1134.0076@0.80432993 0.80432993 (1133.0002, 2726.35)(1134.0033, 1210.59) 1 1134.0076 1134.0076@0.80432993 - 453.0157@0.81931716 0.81931716 (452.0084, 1424.03) 1 453.0157 453.0157@0.81931716 - 529.1764@0.8203163 0.8203163 (528.1691, 1995.12) 1 529.1764 529.1764@0.8203163 - 501.146@0.8255573 0.8255573 (500.13922, 5604.945)(501.14276, 1574.575)(502.1405, 1044.71) 2 501.146 501.146@0.8255573 - 379.1641@0.8273103 0.8273103 (378.1568, 811.93) 1 379.1641 379.1641@0.8273103 - 310.0442@0.8600567 0.8600567 (309.0368, 2474.92) 2 310.0442 310.0442@0.8600567 - 269.9915@0.87441427 0.87441427 (268.9845, 3288.3916) 9 269.9915 269.9915@0.87441427 - 154.8745@0.8831616 0.8831616 (153.86784, 7243.49)(154.86804, 1160.5667)(155.86543, 4795.2466)(156.8634, 770.08) 3 154.8745 154.8745@0.8831616 - 1167.0193@0.88498867 0.88498867 (1166.013, 3223.2002)(1167.0175, 1303.83) 2 1167.0193 1167.0193@0.88498867 - 545.9559@0.88330805 0.88330805 (544.94934, 1510.06)(545.9529, 774.38) 2 545.9559 545.9559@0.88330805 - 1040.113@0.8841103 0.8841103 (1039.1061, 3393.577)(1040.1035, 2553.18)(1041.0997, 1693.08) 3 1040.113 1040.113@0.8841103 - 322.0506@0.8765393 0.8765393 (321.04315, 2269.685)(322.0454, 971.5) 2 322.0506 322.0506@0.8765393 - 384.2145@0.9002466 0.9002466 (383.2072, 1580.26) 1 384.2145 384.2145@0.9002466 - 213.0102@0.92658794 0.92658794 (212.0028, 1964.61) 2 213.0102 213.0102@0.92658794 - 206.9478@0.9122359 0.9122359 (205.9405, 1180.28) 1 206.9478 206.9478@0.9122359 - 382.9892@0.920842 0.920842 (381.98245, 2414.9973) 4 382.9892 382.9892@0.920842 - 574.0421@0.92299056 0.92299056 (573.0344, 7179.355)(574.0387, 1886.685) 2 574.0421 574.0421@0.92299056 - 597.1185@0.9212279 0.9212279 (596.1113, 5008.56)(597.1133, 1429.03) 1 597.1185 597.1185@0.9212279 - 583.102@0.9232261 0.9232261 (582.0948, 4573.74)(583.0996, 1481.41) 1 583.102 583.102@0.9232261 - 596.0979@0.9242252 0.9242252 (595.0906, 1282.76) 1 596.0979 596.0979@0.9242252 - 582.0079@0.9272225 0.9272225 (581.0006, 2332.19) 1 582.0079 582.0079@0.9272225 - 484.9449@0.92922074 0.92922074 (483.9376, 1454.56) 1 484.9449 484.9449@0.92922074 - 484.3058@0.942209 0.942209 (483.2985, 1236.81) 1 484.3058 484.3058@0.942209 - 556.1543@0.99016535 0.99016535 (555.147, 3327.45) 1 556.1543 556.1543@0.99016535 - 552.1452@0.9990711 0.9990711 (551.1382, 1723.165) 2 552.1452 552.1452@0.9990711 - 1138.1938@1.0091479 1.0091479 (1137.1866, 2225.28) 1 1138.1938 1138.1938@1.0091479 - 1014.5235@1.019074 1.019074 (1013.51636, 1222.845) 2 1014.5235 1014.5235@1.019074 - 1330.1444@1.025133 1.025133 (1329.1371, 865.42)(1330.1339, 733.9)(1331.1389, 604.21) 1 1330.1444 1330.1444@1.025133 - 1011.9626@1.0337205 1.0337205 (1010.9568, 727.19)(1011.9543, 686.97) 2 1011.9626 1011.9626@1.0337205 - 1059.4417@1.0374213 1.0374213 (1058.4341, 1318.9712)(1059.4331, 942.39343)(1060.4327, 1057.7944)(1061.4272, 730.16) 9 1059.4417 1059.4417@1.0374213 - 1109.9131@1.0351237 1.0351237 (1108.9058, 1452.38)(1109.9072, 1117.67) 1 1109.9131 1109.9131@1.0351237 - 1550.1968@1.0361227 1.0361227 (1549.1895, 1105.63) 1 1550.1968 1550.1968@1.0361227 - 568.6843@1.0371219 1.0371219 (567.677, 879.11) 1 568.6843 568.6843@1.0371219 - 681.9917@1.0444683 1.0444683 (680.98486, 1187.065)(681.9866, 719.46) 2 681.9917 681.9917@1.0444683 - 242.7753@1.0574116 1.0574116 (241.76787, 4882.56)(242.76787, 766.796)(243.76546, 8847.952)(244.76575, 1051.108)(245.7634, 4812.1064)(246.7636, 854.06) 5 242.7753 242.7753@1.0574116 - 226.0182@1.1456324 1.1456324 (225.00854, 6036.902)(226.01167, 1566.198)(227.00752, 1209.41) 6 226.0182 226.0182@1.1456324 - 510.34@1.0670937 1.0670937 (509.3328, 1373.75)(510.3348, 720.02) 1 510.34 510.34@1.0670937 - 572.9296@1.067154 1.067154 (571.9226, 2287.4968)(572.9279, 688.01)(573.9308, 7928.64)(574.9319, 2066.84) 3 572.9296 572.9296@1.067154 - 550.9265@1.0686601 1.0686601 (549.9196, 4360.317)(550.9223, 1170.5779)(551.91785, 4456.558)(552.9232, 1134.0349)(553.91705, 1696.0) 7 550.9265 550.9265@1.0686601 - 534.9996@1.0697598 1.0697598 (533.99335, 3818.4133)(534.99695, 1196.2151)(535.9986, 1666.9) 3 534.9996 534.9996@1.0697598 - 533.997@1.072089 1.072089 (532.9898, 2136.71) 1 533.997 533.997@1.072089 - 381.1678@1.0765774 1.0765774 (380.16055, 7241.0) 2 381.1678 381.1678@1.0765774 - 378.1547@1.078085 1.078085 (413.1305, 2417.9648)(377.15002, 2442.7075)(378.155, 964.85254)(379.1579, 21610.16) 4 378.1547 378.1547@1.078085 - 406.182@1.0780834 1.0780834 (441.1511, 1985.49)(405.1754, 1111.68) 1 406.182 406.182@1.0780834 - 274.0148@1.0800804 1.0800804 (273.00757, 2639.71) 2 274.0148 274.0148@1.0800804 - 430.0976@1.0884451 1.0884451 (465.0696, 560.03)(429.09024, 1868.408)(430.09625, 885.89) 5 430.0976 430.0976@1.0884451 - 668.2419@1.0798818 1.0798818 (667.23425, 4284.865)(668.2343, 2025.42) 2 668.2419 668.2419@1.0798818 - 348.1843@1.0783695 1.0783695 (347.17462, 1838.518)(348.1751, 934.87) 5 348.1843 348.1843@1.0783695 - 550.2568@1.0824732 1.0824732 (549.24976, 2222.0166)(550.25006, 1127.22) 3 550.2568 550.2568@1.0824732 - 664.3895@1.0830786 1.0830786 (663.3823, 2021.52)(664.3798, 983.04)(665.3952, 1241.64) 1 664.3895 664.3895@1.0830786 - 768.3468@1.0830786 1.0830786 (767.3395, 1003.01) 1 768.3468 768.3468@1.0830786 - 522.2769@1.0830786 1.0830786 (521.2696, 1611.14) 1 522.2769 522.2769@1.0830786 - 672.4833@1.0860758 1.0860758 (671.4761, 814.65) 1 672.4833 672.4833@1.0860758 - 550.3037@1.0901557 1.0901557 (549.29736, 1724.0267)(550.29767, 837.67) 3 550.3037 550.3037@1.0901557 - 552.2669@1.0858237 1.0858237 (551.2595, 1562.6699) 2 552.2669 552.2669@1.0858237 - 538.263@1.088074 1.088074 (537.2557, 920.52) 1 538.263 538.263@1.088074 - 502.2577@1.0844989 1.0844989 (501.25107, 1825.81)(502.2594, 1386.87)(503.2633, 2829.93) 3 502.2577 502.2577@1.0844989 - 585.0704@1.0939956 1.0939956 (584.06305, 2137.795)(585.0635, 884.73)(586.0615, 1159.04) 2 585.0704 585.0704@1.0939956 - 422.1437@1.0918734 1.0918734 (421.1368, 1642.155)(422.1399, 1159.97) 2 422.1437 422.1437@1.0918734 - 527.2661@1.0930692 1.0930692 (526.2588, 1470.97) 1 527.2661 527.2661@1.0930692 - 482.2031@1.0950673 1.0950673 (481.1958, 1601.12) 1 482.2031 482.2031@1.0950673 - 482.2407@1.1006272 1.1006272 (481.2334, 2174.2)(482.23422, 1240.1067)(483.22607, 2949.7268) 5 482.2407 482.2407@1.1006272 - 270.0097@1.1030596 1.1030596 (269.0024, 1616.01) 1 270.0097 270.0097@1.1030596 - 638.1633@1.1075823 1.1075823 (637.1556, 942.21497) 2 638.1633 638.1633@1.1075823 - 366.275@1.1113694 1.1113694 (365.2675, 2848.4321)(366.27054, 1066.27) 5 366.275 366.275@1.1113694 - 302.0784@1.1145453 1.1145453 (301.07153, 3886.17)(302.0754, 1116.91) 3 302.0784 302.0784@1.1145453 - 120.0875@1.1160473 1.1160473 (239.1658, 1980.75)(119.0807, 2689.16) 1 120.0875 120.0875@1.1160473 - 573.0691@1.1153747 1.1153747 (572.0621, 1912.54)(573.0679, 773.75)(574.062, 1200.285) 3 573.0691 573.0691@1.1153747 - 542.2568@1.1100203 1.1100203 (541.2476, 1418.7267)(542.24634, 751.83997)(543.2626, 2444.35)(523.2412, 1432.75) 3 542.2568 542.2568@1.1100203 - 454.0931@1.1230406 1.1230406 (453.0859, 1697.85) 1 454.0931 454.0931@1.1230406 - 617.4442@1.1240396 1.1240396 (616.437, 935.03)(617.4274, 936.9)(618.4307, 1022.22) 1 617.4442 617.4442@1.1240396 - 234.1622@1.1260377 1.1260377 (233.1549, 1671.54) 1 234.1622 234.1622@1.1260377 - 667.0738@1.1276917 1.1276917 (666.0654, 1266.2576)(667.0682, 691.18)(668.06354, 1542.2233)(669.0642, 732.2)(670.0631, 1013.58) 4 667.0738 667.0738@1.1276917 - 713.0198@1.130034 1.130034 (712.0126, 1358.36)(713.0149, 789.12)(714.0089, 1026.18) 1 713.0198 713.0198@1.130034 - 280.8759@1.1302565 1.1302565 (279.86804, 1407.96) 2 280.8759 280.8759@1.1302565 - 314.2795@1.1370273 1.1370273 (313.2723, 1321.72) 1 314.2795 314.2795@1.1370273 - 667.4861@1.1470803 1.1470803 (666.4802, 1143.1699)(667.4862, 514.03) 2 667.4861 667.4861@1.1470803 - 189.0787@1.1595862 1.1595862 (188.07126, 2942.0) 2 189.0787 189.0787@1.1595862 - 190.9886@1.1905055 1.1905055 (189.9814, 2833.905) 2 190.9886 190.9886@1.1905055 - 524.3102@1.2031777 1.2031777 (523.3026, 1483.095) 2 524.3102 524.3102@1.2031777 - 552.3114@1.2014965 1.2014965 (551.3036, 1880.64)(552.3064, 1203.98)(553.315, 999.89) 4 552.3114 552.3114@1.2014965 - 436.2432@1.2297461 1.2297461 (435.23462, 2382.085)(436.2376, 875.82) 2 436.2432 436.2432@1.2297461 - 469.2674@1.2325279 1.2325279 (468.25943, 3177.9167)(469.26, 1224.9634) 3 469.2674 469.2674@1.2325279 - 474.2589@1.2361797 1.2361797 (473.25107, 2413.978)(474.2539, 1203.6901) 5 474.2589 474.2589@1.2361797 - 426.1945@1.2349321 1.2349321 (425.1873, 1095.05) 1 426.1945 426.1945@1.2349321 - 488.1958@1.2359312 1.2359312 (487.1885, 1367.32)(488.1892, 692.49) 1 488.1958 488.1958@1.2359312 - 464.2299@1.2361143 1.2361143 (463.22226, 2444.206)(464.22632, 1550.9233)(465.22375, 1400.9701) 5 464.2299 464.2299@1.2361143 - 138.068@1.2094322 1.2094322 (275.12796, 1908.7201)(276.1297, 712.92)(137.06052, 2779.058)(138.06076, 889.99) 10 138.068 138.068@1.2094322 - 150.0083@1.2420166 1.2420166 (149.00093, 1591.0468) 3 150.0083 150.0083@1.2420166 - 288.1574@1.2419254 1.2419254 (287.1501, 976.59) 1 288.1574 288.1574@1.2419254 - 129.0173@1.2495956 1.2495956 (128.01013, 2258.205) 4 129.0173 129.0173@1.2495956 - 378.0037@1.258759 1.258759 (376.99643, 2937.6323)(378.0035, 798.18)(378.9945, 1789.62) 4 378.0037 378.0037@1.258759 - 328.1596@1.2579095 1.2579095 (327.1523, 1176.4) 1 328.1596 328.1596@1.2579095 - 461.817@1.2579095 1.2579095 (460.8097, 1785.84) 1 461.817 461.817@1.2579095 - 406.0226@1.2612789 1.2612789 (405.0148, 2591.2375) 4 406.0226 406.0226@1.2612789 - 430.1124@1.2619057 1.2619057 (429.1051, 951.56) 1 430.1124 430.1124@1.2619057 - 301.1426@1.2608318 1.2608318 (300.13525, 1656.09)(301.1481, 921.22)(302.1342, 622.5) 3 301.1426 301.1426@1.2608318 - 332.0694@1.2688987 1.2688987 (331.0621, 1100.67) 1 332.0694 332.0694@1.2688987 - 470.3716@1.3298383 1.3298383 (469.3643, 1785.11) 1 470.3716 470.3716@1.3298383 - 304.8953@1.3767914 1.3767914 (303.888, 902.81) 1 304.8953 304.8953@1.3767914 - 194.0971@1.4237441 1.4237441 (193.0898, 1045.68) 1 194.0971 194.0971@1.4237441 - 1025.0485@1.4287808 1.4287808 (1024.0408, 1112.815) 2 1025.0485 1025.0485@1.4287808 - 296.1735@1.4377272 1.4377272 (331.1431, 1301.81)(295.16693, 2875.89)(296.1714, 871.92) 2 296.1735 296.1735@1.4377272 - 897.6316@1.450717 1.450717 (896.6243, 1758.88) 1 897.6316 897.6316@1.450717 - 443.8234@1.4554275 1.4554275 (442.81607, 2516.5344) 7 443.8234 443.8234@1.4554275 - 899.6306@1.4527149 1.4527149 (898.6233, 1950.17) 1 899.6306 899.6306@1.4527149 - 521.7513@1.4517034 1.4517034 (520.74384, 2144.6965) 6 521.7513 521.7513@1.4517034 - 545.7466@1.4544228 1.4544228 (544.7392, 1785.9266) 6 545.7466 545.7466@1.4544228 - 441.8254@1.4526106 1.4526106 (476.79495, 26216.287)(477.7982, 2441.1401)(478.79282, 88873.91)(479.79636, 8056.768)(480.79077, 105441.79)(481.79416, 9196.856)(482.78867, 49852.24)(483.7921, 4566.2515)(484.7864, 8432.513)(485.78918, 660.2934)(440.81857, 1078.5233) 6 441.8254 441.8254@1.4526106 - 582.754@1.4535073 1.4535073 (581.74695, 1063.275)(582.7612, 866.58)(583.7459, 3103.76)(584.7549, 1149.46)(585.7423, 2945.08)(586.7513, 846.13)(587.7414, 1353.63) 2 582.754 582.754@1.4535073 - 568.688@1.4535179 1.4535179 (603.6576, 2444.142)(567.6807, 1055.386) 5 568.688 568.688@1.4535179 - 319.9428@1.4946727 1.4946727 (318.9355, 1052.64) 1 319.9428 319.9428@1.4946727 - 253.0176@1.4996675 1.4996675 (252.0104, 1195.05) 1 253.0176 253.0176@1.4996675 - 481.7981@1.4845887 1.4845887 (480.79095, 3585.615) 2 481.7981 481.7981@1.4845887 - 176.1046@1.5306361 1.5306361 (175.0973, 1237.54) 1 176.1046 176.1046@1.5306361 - 767.5578@1.538628 1.538628 (766.5505, 1086.25) 1 767.5578 767.5578@1.538628 - 159.9824@1.5626038 1.5626038 (158.9751, 723.86)(140.9646, 1201.49) 1 159.9824 159.9824@1.5626038 - 765.556@1.5364745 1.5364745 (764.54834, 3419.785)(765.5522, 1278.3501)(766.5536, 953.44) 2 765.556 765.556@1.5364745 - 112.0389@1.5822918 1.5822918 (111.03141, 3345.0142)(112.03916, 885.49664) 5 112.0389 112.0389@1.5822918 - 268.0171@1.6019892 1.6019892 (267.00974, 5068.297)(268.0128, 855.8833) 3 268.0171 268.0171@1.6019892 - 404.929@1.5885775 1.5885775 (403.9217, 945.55) 1 404.929 404.929@1.5885775 - 228.1359@1.6133293 1.6133293 (227.12737, 1692.1201) 5 228.1359 228.1359@1.6133293 - 205.0221@1.6095561 1.6095561 (239.9898, 1751.64)(204.0168, 1016.37) 1 205.0221 205.0221@1.6095561 - 254.0718@1.6587737 1.6587737 (253.06412, 1801.892) 5 254.0718 254.0718@1.6587737 - 322.1543@1.71445 1.71445 (321.1471, 1371.27) 1 322.1543 322.1543@1.71445 - 251.0454@1.732323 1.732323 (250.03816, 1438.3634) 3 251.0454 251.0454@1.732323 - 387.0127@1.8439405 1.8439405 (386.0056, 1597.5) 2 387.0127 387.0127@1.8439405 - 98.0502@1.8792851 1.8792851 (97.043, 2138.49) 1 98.0502 98.0502@1.8792851 - 534.0689@1.8792851 1.8792851 (533.0616, 1533.72) 1 534.0689 534.0689@1.8792851 - 398.0253@1.8877819 1.8877819 (397.01904, 1034.63) 4 398.0253 398.0253@1.8877819 - 190.0593@1.9232417 1.9232417 (189.052, 3256.25) 1 190.0593 190.0593@1.9232417 - 115.0996@1.9386475 1.9386475 (114.092224, 1896.2402) 5 115.0996 115.0996@1.9386475 - 606.4113@2.0151522 2.0151522 (605.4041, 2109.57) 1 606.4113 606.4113@2.0151522 - 381.9124@2.1120603 2.1120603 (380.9051, 1238.04) 1 381.9124 381.9124@2.1120603 - 304.9028@2.1150575 2.1150575 (303.8955, 912.22) 1 304.9028 304.9028@2.1150575 - 240.1357@2.1150575 2.1150575 (239.1284, 1104.64) 1 240.1357 240.1357@2.1150575 - 224.9613@2.111609 2.111609 (223.95454, 1219.985) 2 224.9613 224.9613@2.111609 - 193.1225@2.1160564 2.1160564 (192.1152, 1413.37) 1 193.1225 193.1225@2.1160564 - 301.9279@2.1160564 2.1160564 (336.8981, 1695.18)(300.9193, 865.51) 1 301.9279 301.9279@2.1160564 - 275.0424@2.1160564 2.1160564 (274.0351, 990.01) 1 275.0424 275.0424@2.1160564 - 327.9161@2.1125464 2.1125464 (326.90884, 1345.596) 5 327.9161 327.9161@2.1125464 - 158.0442@2.1198595 2.1198595 (351.05603, 1030.4)(157.0363, 1553.1533)(139.02612, 3817.3098)(140.0332, 1226.37) 3 158.0442 158.0442@2.1198595 - 458.3222@2.1190536 2.1190536 (457.3149, 1881.2) 1 458.3222 458.3222@2.1190536 - 334.1424@2.122051 2.122051 (333.1351, 3360.22) 1 334.1424 334.1424@2.122051 - 486.2887@2.122051 2.122051 (485.2814, 970.53) 1 486.2887 486.2887@2.122051 - 276.1721@2.1184182 2.1184182 (275.16513, 1716.1632)(276.16516, 816.06) 6 276.1721 276.1721@2.1184182 - 472.334@2.12305 2.12305 (471.3267, 879.59) 1 472.334 472.334@2.12305 - 187.1212@2.1247485 2.1247485 (409.2138, 696.13)(186.1143, 1445.0924) 4 187.1212 187.1212@2.1247485 - 161.0483@2.1304588 2.1304588 (357.0651, 3495.6067)(358.07123, 1100.1)(160.04024, 1339.49) 3 161.0483 161.0483@2.1304588 - 174.0885@2.129199 2.129199 (173.0814, 4604.51)(174.08025, 866.5) 2 174.0885 174.0885@2.129199 - 210.0743@2.1310422 2.1310422 (209.067, 13413.18)(210.0728, 1726.12) 1 210.0743 210.0743@2.1310422 - 346.1449@2.1252444 2.1252444 (345.13657, 2387.1501)(346.1356, 1375.87)(347.1338, 2189.26) 3 346.1449 346.1449@2.1252444 - C4 H2 Cl N3 S3 2.1504054 [ C4 H2 Cl N3 S3, mfg=73.42, overall=73.42 ] (221.90297, 5716.2773)(222.90408, 1153.66)(223.90039, 1941.25) 7 222.9103 C4 H2 Cl N3 S3 - 496.3108@2.1550202 2.1550202 (495.3035, 1058.86) 1 496.3108 496.3108@2.1550202 - 273.9793@2.1550202 2.1550202 (272.972, 2043.7)(273.9768, 930.64) 1 273.9793 273.9793@2.1550202 - 185.9541@2.1570182 2.1570182 (184.9468, 1666.7) 1 185.9541 185.9541@2.1570182 - 474.1733@2.1570182 2.1570182 (473.166, 1023.09) 1 474.1733 474.1733@2.1570182 - 268.0422@2.1409123 2.1409123 (303.0113, 11114.9)(267.0367, 1894.9525) 4 268.0422 268.0422@2.1409123 - 400.1647@2.1710055 2.1710055 (399.1574, 1043.61) 1 400.1647 400.1647@2.1710055 - 139.8974@2.1760008 2.1760008 (138.8901, 1564.37) 1 139.8974 139.8974@2.1760008 - 144.059@2.1939845 2.1939845 (143.0517, 2616.98) 1 144.059 144.059@2.1939845 - 287.9756@2.222958 2.222958 (286.9681, 1258.27)(268.9582, 646.0) 1 287.9756 287.9756@2.222958 - 233.1261@2.2369456 2.2369456 (232.1188, 845.8) 1 233.1261 233.1261@2.2369456 - 404.0196@2.2533958 2.2533958 (403.0124, 1470.8674) 4 404.0196 404.0196@2.2533958 - 348.1441@2.3278654 2.3278654 (347.1369, 897.62) 1 348.1441 348.1441@2.3278654 - 399.9558@2.415173 2.415173 (398.94885, 1233.04) 2 399.9558 399.9558@2.415173 - 399.9565@2.5157108 2.5157108 (398.9492, 1269.54) 1 399.9565 399.9565@2.5157108 - 838.0144@2.565437 2.565437 (837.00616, 934.61005)(838.0058, 617.8067) 3 838.0144 838.0144@2.565437 - 1427.0421@2.5062816 2.5062816 (1426.0328, 1001.25336)(1427.0312, 268.41)(1428.0293, 769.61) 3 1427.0421 1427.0421@2.5062816 - 271.1787@2.5726676 2.5726676 (270.1714, 1364.81) 1 271.1787 271.1787@2.5726676 - 318.074@2.5756655 2.5756655 (317.0668, 1090.71) 1 318.074 318.074@2.5756655 - 256.0431@2.588297 2.588297 (255.03589, 1321.9299) 2 256.0431 256.0431@2.588297 - 346.0481@2.6446152 2.6446152 (345.0408, 984.97) 1 346.0481 346.0481@2.6446152 - 182.058@2.664601 2.664601 (181.0507, 19624.33)(182.0523, 2077.09) 1 182.058 182.058@2.664601 - 124.957@2.6675992 2.6675992 (123.9498, 2408.56) 1 124.957 124.957@2.6675992 - 304.0777@2.6591187 2.6591187 (303.07095, 2215.11)(304.0733, 616.62) 3 304.0777 304.0777@2.6591187 - 249.8873@2.7006273 2.7006273 (248.88007, 1286.9634) 3 249.8873 249.8873@2.7006273 - 202.0648@2.7057304 2.7057304 (201.05789, 8647.29)(202.06075, 1091.105) 2 202.0648 202.0648@2.7057304 - 245.0879@2.6875854 2.6875854 (244.0806, 1142.02) 1 245.0879 245.0879@2.6875854 - 255.8882@2.6995208 2.6995208 (254.88066, 1214.6266) 3 255.8882 255.8882@2.6995208 - 198.8154@2.7005765 2.7005765 (197.8081, 12263.15)(198.8089, 617.53)(199.8052, 6560.88) 1 198.8154 198.8154@2.7005765 - 465.1333@2.730958 2.730958 (464.12616, 2838.2349) 4 465.1333 465.1333@2.730958 - 708.3197@2.720428 2.720428 (707.3136, 1433.335)(708.3156, 663.66) 2 708.3197 708.3197@2.720428 - 168.9592@2.7761943 2.7761943 (167.9521, 5300.86) 3 168.9592 168.9592@2.7761943 - 506.2545@2.750205 2.750205 (505.24695, 2530.6377)(506.25034, 757.89667) 4 506.2545 506.2545@2.750205 - 225.0099@2.7322526 2.7322526 (224.0027, 4485.575)(225.00587, 934.57715) 8 225.0099 225.0099@2.7322526 - 308.9223@2.7810907 2.7810907 (307.91473, 1158.85) 2 308.9223 308.9223@2.7810907 - 758.2067@2.7585382 2.7585382 (757.1994, 1714.9)(758.2024, 722.96)(759.2159, 594.69) 1 758.2067 758.2067@2.7585382 - 362.1221@2.870471 2.870471 (361.1148, 1175.25) 1 362.1221 362.1221@2.870471 - 274.9858@2.8894603 2.8894603 (273.9785, 3622.82) 1 274.9858 274.9858@2.8894603 - 708.3177@2.9098232 2.9098232 (707.31146, 1248.9451)(708.3163, 802.72) 2 708.3177 708.3177@2.9098232 - 308.9217@2.897014 2.897014 (307.9154, 916.0633) 3 308.9217 308.9217@2.897014 - 243.0584@2.8503535 2.8503535 (242.05139, 1763.7125)(243.0537, 523.44)(244.0511, 549.17) 4 243.0584 243.0584@2.8503535 - 429.0745@2.9274402 2.9274402 (428.0672, 855.43) 1 429.0745 429.0745@2.9274402 - C31 H46 N S 2.927772 [ C31 H46 N S, mfg=62.16, overall=62.16 ] (463.32724, 2109.869)(464.33047, 1011.504) 10 464.3345 C31 H46 N S - 474.2463@2.9313915 2.9313915 (473.2394, 1605.3667) 3 474.2463 474.2463@2.9313915 - 606.1348@2.9394388 2.9394388 (605.1273, 1238.7875) 4 606.1348 606.1348@2.9394388 - 492.2384@2.9333954 2.9333954 (491.23105, 2240.1602) 2 492.2384 492.2384@2.9333954 - 488.0119@2.9624221 2.9624221 (487.0046, 1486.4) 1 488.0119 488.0119@2.9624221 - 459.1478@2.9823298 2.9823298 (458.1408, 9333.895)(459.14185, 3003.46) 2 459.1478 459.1478@2.9823298 - 394.976@2.9774408 2.9774408 (393.96774, 1032.975)(394.9686, 373.15) 2 394.976 394.976@2.9774408 - 375.0715@3.0780149 3.0780149 (374.0642, 2181.104)(375.06918, 944.3575) 5 375.0715 375.0715@3.0780149 - 318.0711@3.2443135 3.2443135 (317.0638, 1379.55) 1 318.0711 318.0711@3.2443135 - 183.082@3.36848 3.36848 (182.0753, 2063.6667) 3 183.082 183.082@3.36848 - 290.0428@3.5869262 3.5869262 (289.0358, 1509.175) 2 290.0428 290.0428@3.5869262 - 252.954@3.685189 3.685189 (251.94722, 1465.7233) 3 252.954 252.954@3.685189 - 165.0651@4.0919747 4.0919747 (164.05814, 1913.446) 5 165.0651 165.0651@4.0919747 - 243.0859@4.263604 4.263604 (242.0786, 1963.86) 1 243.0859 243.0859@4.263604 - 486.1128@4.278619 4.278619 (485.1055, 2600.19) 1 486.1128 486.1128@4.278619 - 440.108@4.2924914 4.2924914 (475.0775, 1692.43)(439.1002, 1668.9867) 3 440.108 440.108@4.2924914 - 269.163@4.3827257 4.3827257 (268.1557, 1838.1) 1 269.163 269.163@4.3827257 - 253.0952@4.482018 4.482018 (252.0877, 2206.5632) 3 253.0952 253.0952@4.482018 - 540.7825@4.636764 4.636764 (539.775, 1942.5845)(540.7905, 705.65)(541.773, 5905.07) 9 540.7825 540.7825@4.636764 - 513.7637@4.636979 4.636979 (512.7566, 984.805) 2 513.7637 513.7637@4.636979 - 583.7495@4.6459413 4.6459413 (582.7418, 944.42505) 2 583.7495 583.7495@4.6459413 - 593.7797@4.598587 4.598587 (592.7719, 2990.58) 3 593.7797 593.7797@4.598587 - 1011.5695@4.6030064 4.6030064 (1010.5622, 1239.27) 1 1011.5695 1011.5695@4.6030064 - 555.8203@4.605009 4.605009 (554.813, 8214.61)(555.8142, 2703.55) 1 555.8203 555.8203@4.605009 - 785.9928@4.6353493 4.6353493 (784.9856, 1478.9183)(785.98157, 1002.0225)(786.9822, 896.60754) 6 785.9928 785.9928@4.6353493 - 771.976@4.636558 4.636558 (770.969, 1855.0016)(771.9701, 699.21497)(772.96826, 858.02997) 6 771.976 771.976@4.636558 - 552.826@4.6340523 4.6340523 (551.8187, 902.47) 1 552.826 552.826@4.6340523 - 537.7786@4.640212 4.640212 (1074.552, 1722.16)(536.7682, 1734.0563) 8 537.7786 537.7786@4.640212 - 1338.3083@4.6645594 4.6645594 (1337.3011, 1121.9933)(1338.3038, 809.43)(1339.3015, 1085.655)(1340.3002, 422.99)(1341.3094, 281.35) 3 1338.3083 1338.3083@4.6645594 - 380.8785@4.683128 4.683128 (379.8713, 2650.07) 1 380.8785 380.8785@4.683128 - 517.759@4.691982 4.691982 (516.7521, 3384.608) 5 517.759 517.759@4.691982 - 837.5421@4.7512393 4.7512393 (836.5348, 1491.5) 1 837.5421 837.5421@4.7512393 - 775.5511@4.7506256 4.7506256 (774.54407, 3989.65)(775.5458, 2500.41)(776.5527, 1330.06) 2 775.5511 775.5511@4.7506256 - 803.582@4.756248 4.756248 (802.5747, 915.85)(803.5785, 807.09) 1 803.582 803.582@4.756248 - 171.0542@4.7662654 4.7662654 (170.0469, 1015.31) 1 171.0542 171.0542@4.7662654 - 849.5124@4.772276 4.772276 (848.5021, 640.05)(830.4948, 6578.8)(831.4989, 3265.42)(832.5064, 3299.14) 1 849.5124 849.5124@4.772276 - 805.5964@4.81235 4.81235 (804.58936, 1211.47)(805.595, 792.51) 3 805.5964 805.5964@4.81235 - 767.5455@4.8161163 4.8161163 (766.53827, 17981.969)(767.542, 8361.62)(768.5458, 3108.35)(769.55, 781.98) 2 767.5455 767.5455@4.8161163 - 780.5844@4.835388 4.835388 (779.5771, 1217.01)(780.5885, 1035.79) 1 780.5844 780.5844@4.835388 - 805.5957@4.8474107 4.8474107 (804.5884, 964.22) 1 805.5957 805.5957@4.8474107 - 851.489@4.8900166 4.8900166 (850.4826, 1240.52) 3 851.489 851.489@4.8900166 - 381.8907@4.889442 4.889442 (380.88354, 1913.2633) 3 381.8907 381.8907@4.889442 - 876.5691@5.3646207 5.3646207 (875.5618, 2966.45) 1 876.5691 876.5691@5.3646207 - 962.5532@5.3906956 5.3906956 (961.5459, 948.75) 1 962.5532 962.5532@5.3906956 - 1003.5165@5.4068775 5.4068775 (1002.5116, 1101.938)(1003.51794, 810.38605)(1004.5232, 604.26) 5 1003.5165 1003.5165@5.4068775 - 1015.5708@5.4321365 5.4321365 (1014.55835, 1155.6566)(1015.56177, 697.64) 3 1015.5708 1015.5708@5.4321365 - 792.5496@5.423506 5.423506 (791.54175, 3159.71)(792.55115, 2225.58)(793.554, 1487.25) 3 792.5496 792.5496@5.423506 - 893.5407@5.4336357 5.4336357 (892.53174, 2290.0483)(893.5381, 1194.1617) 6 893.5407 893.5407@5.4336357 - 1099.5178@5.4689283 5.4689283 (1098.5105, 1604.56)(1099.5128, 860.55) 1 1099.5178 1099.5178@5.4689283 - 895.5543@5.477882 5.477882 (894.547, 10118.275)(895.55023, 5190.26)(896.5587, 3055.29) 2 895.5543 895.5543@5.477882 - 1033.5417@5.5030155 5.5030155 (1032.535, 1187.5226)(1033.5392, 756.08) 4 1033.5417 1033.5417@5.5030155 - 770.5643@5.506275 5.506275 (769.5561, 1636.4233)(770.56555, 732.845) 3 770.5643 770.5643@5.506275 - 787.5714@5.5210905 5.5210905 (786.5649, 643.0)(768.5534, 2695.15) 1 787.5714 787.5714@5.5210905 - 923.5809@5.5453324 5.5453324 (922.5756, 2148.2634)(923.5806, 1258.2367) 3 923.5809 923.5809@5.5453324 - 833.6043@5.5732584 5.5732584 (832.597, 6806.46)(833.5991, 1482.86) 1 833.6043 833.6043@5.5732584 - 772.5795@5.5732584 5.5732584 (771.5722, 1240.86) 1 772.5795 772.5795@5.5732584 - 1165.5474@5.580415 5.580415 (1164.5388, 1210.866)(1165.5422, 804.8725)(1166.5494, 720.29) 5 1165.5474 1165.5474@5.580415 - 1244.5527@5.576268 5.576268 (1243.5454, 1338.2) 1 1244.5527 1244.5527@5.576268 - 871.554@5.6029997 5.6029997 (870.54626, 11190.895)(871.5502, 5875.705) 2 871.554 871.554@5.6029997 - 833.605@5.6073713 5.6073713 (832.5978, 8666.49)(833.6023, 1859.83) 1 833.605 833.605@5.6073713 - 1561.1246@5.6114526 5.6114526 (1560.1178, 1283.7167)(1561.1211, 1227.8401)(1562.1271, 1007.14667) 3 1561.1246 1561.1246@5.6114526 - 695.4355@5.6685805 5.6685805 (694.4282, 2156.07)(695.4343, 876.04) 1 695.4355 695.4355@5.6685805 - 939.5411@5.7398334 5.7398334 (938.5338, 1685.2) 1 939.5411 939.5411@5.7398334 - 1104.5483@5.720211 5.720211 (1103.5428, 1270.93)(1104.5449, 668.51) 3 1104.5483 1104.5483@5.720211 - 939.5399@5.7729554 5.7729554 (938.5326, 1169.68) 1 939.5399 939.5399@5.7729554 - 1202.289@5.814664 5.814664 (1201.282, 1626.125) 2 1202.289 1202.289@5.814664 - 896.3493@5.8351197 5.8351197 (895.34186, 1620.86) 6 896.3493 896.3493@5.8351197 - 1252.1208@5.8141103 5.8141103 (1251.1136, 956.3) 1 1252.1208 1252.1208@5.8141103 - 1383.4216@5.8321476 5.8321476 (1382.4154, 1191.7666) 3 1383.4216 1383.4216@5.8321476 - 1100.3104@5.8314815 5.8314815 (1099.3036, 1649.0634) 3 1100.3104 1100.3104@5.8314815 - 1251.7888@5.8150845 5.8150845 (1250.78, 1270.46) 2 1251.7888 1251.7888@5.8150845 - 1576.2202@5.8171215 5.8171215 (1575.2129, 1089.41) 1 1576.2202 1576.2202@5.8171215 - 1478.4149@5.819129 5.819129 (1477.4076, 1165.31) 1 1478.4149 1478.4149@5.819129 - 1474.0709@5.8201327 5.8201327 (1473.0637, 1144.65) 1 1474.0709 1474.0709@5.8201327 - 1433.7512@5.846023 5.846023 (1432.7389, 866.68506) 2 1433.7512 1433.7512@5.846023 - 1032.3239@5.846742 5.846742 (1031.3153, 1562.6566) 3 1032.3239 1032.3239@5.846742 - 1242.7909@5.829678 5.829678 (1241.7828, 1454.0566) 3 1242.7909 1242.7909@5.829678 - 739.7606@5.8984385 5.8984385 (738.7533, 993.1) 1 739.7606 739.7606@5.8984385 - 837.6974@5.9166737 5.9166737 (836.68994, 2164.9)(837.68915, 842.4283)(838.68695, 1091.065) 6 837.6974 837.6974@5.9166737 - 1091.5793@5.9175153 5.9175153 (1090.572, 1146.22) 1 1091.5793 1091.5793@5.9175153 - 671.7738@5.929564 5.929564 (670.7665, 1011.47) 1 671.7738 671.7738@5.929564 - 459.1224@5.9705853 5.9705853 (458.11578, 1868.771)(459.1183, 953.48) 9 459.1224 459.1224@5.9705853 - 307.0744@5.9705367 5.9705367 (306.0669, 1561.4238) 8 307.0744 307.0744@5.9705367 - 588.9759@5.9777627 5.9777627 (587.9687, 891.7) 1 588.9759 588.9759@5.9777627 - 742.9797@6.107324 6.107324 (741.9724, 936.17) 1 742.9797 742.9797@6.107324 - 131.1379@6.1098337 6.1098337 (130.13025, 1320.45) 2 131.1379 131.1379@6.1098337 - 792.9605@6.1856833 6.1856833 (791.9532, 937.58) 1 792.9605 792.9605@6.1856833 - 779.5638@6.3364167 6.3364167 (778.5565, 1020.66) 1 779.5638 779.5638@6.3364167 - 253.0542@6.3424473 6.3424473 (252.0469, 1129.56) 1 253.0542 253.0542@6.3424473 - 391.0071@6.6863427 6.6863427 (389.9999, 1254.5) 1 391.0071 391.0071@6.6863427 - 822.3643@6.7047257 6.7047257 (821.3567, 1228.38) 2 822.3643 822.3643@6.7047257 - 532.3338@6.7539277 6.7539277 (531.3265, 1504.13) 3 532.3338 532.3338@6.7539277 - 1288.6295@6.807083 6.807083 (1287.6222, 1574.89) 1 1288.6295 1288.6295@6.807083 - 1264.63@6.818887 6.818887 (1263.6224, 972.37)(1264.622, 798.4) 2 1264.63 1264.63@6.818887 - 570.3724@6.8513646 6.8513646 (569.3651, 1025.23) 1 570.3724 570.3724@6.8513646 - 105.0427@6.912346 6.912346 (104.035645, 1426.605) 2 105.0427 105.0427@6.912346 - 299.9498@0.70721394 0.70721394 (298.9425, 812.06) 1 299.9498 299.9498@0.70721394 - 299.9955@0.7360228 0.7360228 (298.98837, 1619.878)(280.97836, 1794.9767) 5 299.9955 299.9955@0.7360228 - 428.9206@0.7670326 0.7670326 (427.9134, 1487.55) 1 428.9206 428.9206@0.7670326 - 318.1458@0.77213365 0.77213365 (317.13882, 2257.0566) 3 318.1458 318.1458@0.77213365 - 230.1671@0.7700234 0.7700234 (229.1598, 1172.57) 1 230.1671 230.1671@0.7700234 - 258.9765@0.7710203 0.7710203 (257.9692, 4079.46) 1 258.9765 258.9765@0.7710203 - 279.8362@0.78796744 0.78796744 (278.8289, 1439.92) 1 279.8362 279.8362@0.78796744 - 255.9895@0.7999297 0.7999297 (254.9822, 1434.06) 1 255.9895 255.9895@0.7999297 - 606.3123@0.8288374 0.8288374 (605.305, 973.19) 1 606.3123 606.3123@0.8288374 - 224.8796@0.91115767 0.91115767 (223.87245, 1673.88) 2 224.8796 224.8796@0.91115767 - 308.1626@0.9212861 0.9212861 (307.1548, 1546.34) 2 308.1626 308.1626@0.9212861 - 990.7306@0.9982648 0.9982648 (989.7233, 933.66)(990.7252, 686.87)(991.7422, 855.51) 1 990.7306 990.7306@0.9982648 - 964.7183@0.9982648 0.9982648 (963.711, 2078.48)(964.7148, 1623.69)(965.7279, 1702.84) 1 964.7183 964.7183@0.9982648 - 982.7338@1.0032471 1.0032471 (981.7265, 1110.6) 1 982.7338 982.7338@1.0032471 - 758.5678@1.007233 1.007233 (757.5605, 2911.33)(758.5646, 1421.21) 1 758.5678 758.5678@1.007233 - 994.6796@1.007233 1.007233 (993.6723, 821.57)(994.6846, 743.02)(995.6964, 656.61) 1 994.6796 994.6796@1.007233 - 1026.2578@1.0058849 1.0058849 (1025.2512, 1157.78)(1026.2505, 1005.1)(1027.2485, 1060.925) 2 1026.2578 1026.2578@1.0058849 - 814.558@1.0082295 1.0082295 (813.5507, 3799.97)(814.5547, 2444.5)(815.5587, 1066.47) 1 814.558 814.558@1.0082295 - 932.7282@1.0102224 1.0102224 (931.7209, 1189.15)(932.7245, 894.01)(933.7369, 1313.16) 1 932.7282 932.7282@1.0102224 - 1135.1991@1.0112189 1.0112189 (1134.1918, 1521.55) 1 1135.1991 1135.1991@1.0112189 - 774.5619@1.0122153 1.0122153 (773.5546, 1293.73) 1 774.5619 774.5619@1.0122153 - 726.4692@1.0171976 1.0171976 (725.462, 1075.68)(726.4647, 553.27) 1 726.4692 726.4692@1.0171976 - 810.4903@1.0181941 1.0181941 (809.4831, 1318.88) 1 810.4903 810.4903@1.0181941 - 842.4899@1.0221798 1.0221798 (841.4826, 1235.38) 1 842.4899 842.4899@1.0221798 - 499.9764@1.0281584 1.0281584 (498.9678, 1615.55)(480.9603, 1667.95) 1 499.9764 499.9764@1.0281584 - 497.9791@1.0281584 1.0281584 (496.9719, 1301.31) 1 497.9791 497.9791@1.0281584 - 722.4789@1.0291548 1.0291548 (721.4716, 1599.11)(722.4751, 983.91) 1 722.4789 722.4789@1.0291548 - 686.5614@1.0301512 1.0301512 (685.5542, 1502.16) 1 686.5614 686.5614@1.0301512 - 519.9185@1.0301512 1.0301512 (518.9113, 1733.22) 1 519.9185 519.9185@1.0301512 - 485.96@1.0311478 1.0311478 (484.9527, 2542.38) 1 485.96 485.96@1.0311478 - 851.4828@1.0311478 1.0311478 (850.4755, 2644.96)(851.4831, 1710.61) 1 851.4828 851.4828@1.0311478 - 814.4729@1.0394704 1.0394704 (813.4646, 1176.0349)(814.4703, 693.55)(815.4812, 3699.65)(816.4852, 2024.95)(817.4833, 3387.52) 2 814.4729 814.4729@1.0394704 - 880.4709@1.034137 1.034137 (879.4607, 2335.87)(880.4571, 1064.8)(881.4675, 1733.11)(882.4703, 823.19)(883.4783, 685.64)(861.4589, 974.18) 1 880.4709 880.4709@1.034137 - 819.4924@1.0339711 1.0339711 (818.4848, 1426.6)(819.48315, 845.53)(800.4747, 891.63) 2 819.4924 819.4924@1.0339711 - 487.9556@1.03613 1.03613 (486.9483, 1494.81) 1 487.9556 487.9556@1.03613 - 450.002@1.03613 1.03613 (448.9947, 1613.64) 1 450.002 450.002@1.03613 - 830.4711@1.0381227 1.0381227 (829.4638, 1961.44)(830.4671, 1064.35)(831.4693, 2502.21)(832.4726, 1172.76) 1 830.4711 830.4711@1.0381227 - 696.3206@1.0381227 1.0381227 (695.3133, 1966.06)(696.314, 834.85) 1 696.3206 696.3206@1.0381227 - 864.4738@1.053957 1.053957 (863.46326, 1356.97)(864.4658, 1024.89)(865.4737, 1759.16)(866.4741, 839.19)(845.4608, 1233.01)(846.4598, 874.95) 2 864.4738 864.4738@1.053957 - 798.4785@1.0414617 1.0414617 (797.4712, 1505.9299)(798.4746, 882.2)(799.4754, 1732.99) 2 798.4785 798.4785@1.0414617 - 714.5836@1.041112 1.041112 (713.5763, 1728.21)(714.577, 851.37) 1 714.5836 714.5836@1.041112 - 742.5694@1.0431048 1.0431048 (741.5622, 923.69) 1 742.5694 742.5694@1.0431048 - 447.3826@1.0450976 1.0450976 (446.3753, 1243.49) 1 447.3826 447.3826@1.0450976 - 782.5673@1.0450976 1.0450976 (781.5605, 4287.01)(782.5654, 2463.08)(783.5684, 1024.82)(763.5486, 2425.26)(764.552, 1050.25) 1 782.5673 782.5673@1.0450976 - 834.4903@1.0470903 1.0470903 (833.483, 1607.2)(834.4868, 879.28) 1 834.4903 834.4903@1.0470903 - 760.5827@1.0570543 1.0570543 (759.5754, 2334.27)(760.5793, 1211.4) 1 760.5827 760.5827@1.0570543 - 251.9854@1.0570543 1.0570543 (250.9781, 1443.01) 1 251.9854 251.9854@1.0570543 - 780.5464@1.0600435 1.0600435 (779.5391, 1813.17)(780.5497, 891.76) 1 780.5464 780.5464@1.0600435 - 814.5585@1.0679162 1.0679162 (813.5509, 3309.03)(814.5559, 1817.03)(815.5646, 1830.3699) 2 814.5585 814.5585@1.0679162 - 402.0164@1.0630326 1.0630326 (401.0091, 1575.78) 1 402.0164 402.0164@1.0630326 - 312.3015@1.0664053 1.0664053 (311.2939, 3884.0166)(312.29745, 989.41327) 3 312.3015 312.3015@1.0664053 - 848.5629@1.069011 1.069011 (847.5556, 1372.27)(848.5553, 783.08)(849.5551, 654.34) 1 848.5629 848.5629@1.069011 - 410.2154@1.069011 1.069011 (409.2081, 1527.4)(410.2074, 749.54) 1 410.2154 410.2154@1.069011 - 254.1158@1.0739927 1.0739927 (253.1086, 1698.03) 1 254.1158 254.1158@1.0739927 - 804.5294@1.0739927 1.0739927 (803.5221, 1825.51)(804.5217, 1121.58)(805.5367, 1457.36) 1 804.5294 804.5294@1.0739927 - 820.5278@1.0759854 1.0759854 (819.5206, 945.82)(820.5241, 695.53)(821.5301, 959.84) 1 820.5278 820.5278@1.0759854 - 194.13@1.0759854 1.0759854 (193.1228, 1613.12) 1 194.13 194.13@1.0759854 - 208.1452@1.1130366 1.1130366 (207.13847, 1430.3633) 3 208.1452 208.1452@1.1130366 - 62.9956@1.0992475 1.0992475 (61.98837, 7338.3667) 3 62.9956 62.9956@1.0992475 - 600.382@1.0799708 1.0799708 (599.3747, 1956.93)(600.3734, 1198.9) 1 600.382 600.382@1.0799708 - 288.1724@1.1034786 1.1034786 (575.3351, 770.83)(287.16428, 3733.885)(288.16855, 1507.46) 6 288.1724 288.1724@1.1034786 - 514.3767@1.0809672 1.0809672 (513.3694, 1107.63) 1 514.3767 514.3767@1.0809672 - 536.3424@1.0829599 1.0829599 (535.3351, 1198.55) 1 536.3424 536.3424@1.0829599 - 668.4567@1.0829599 1.0829599 (667.4494, 1138.06)(668.4562, 997.71)(669.4506, 1760.22)(670.4553, 627.16)(671.4633, 1235.1) 1 668.4567 668.4567@1.0829599 - 833.571@1.0829599 1.0829599 (832.5637, 1220.14)(833.5566, 831.66) 1 833.571 833.571@1.0829599 - 488.4043@1.085949 1.085949 (487.397, 965.5) 1 488.4043 488.4043@1.085949 - 450.3471@1.088938 1.088938 (449.3398, 7543.92)(450.3448, 2029.33)(451.338, 3488.01) 1 450.3471 450.3471@1.088938 - 422.3168@1.0959123 1.0959123 (421.3095, 5800.49)(422.3134, 1614.19)(423.3071, 2817.57) 1 422.3168 422.3168@1.0959123 - 780.665@1.0959123 1.0959123 (779.6577, 5491.6)(780.6595, 3240.68)(781.6646, 1120.48) 1 780.665 780.665@1.0959123 - 343.219@1.0989013 1.0989013 (342.2117, 4316.66) 1 343.219 343.219@1.0989013 - 432.3437@1.0998976 1.0998976 (431.3364, 3686.58)(432.3378, 989.37)(433.3313, 1234.87) 1 432.3437 432.3437@1.0998976 - 751.6344@1.0998976 1.0998976 (750.6272, 2874.42) 1 751.6344 751.6344@1.0998976 - 871.5709@1.1018903 1.1018903 (870.5636, 1038.78)(871.5615, 1152.96) 1 871.5709 871.5709@1.1018903 - 676.4559@1.1038829 1.1038829 (675.4486, 3325.67)(676.4522, 1444.87)(677.4279, 2210.74)(678.4271, 1110.21)(679.4346, 1212.32) 1 676.4559 676.4559@1.1038829 - 60.0212@1.1038829 1.1038829 (59.014, 1366.01) 1 60.0212 60.0212@1.1038829 - 845.5006@1.1048793 1.1048793 (844.4933, 1949.13)(845.4936, 1469.12)(846.4959, 868.92) 1 845.5006 845.5006@1.1048793 - 441.2327@1.1068718 1.1068718 (440.2254, 4887.76)(441.2301, 1938.74) 1 441.2327 441.2327@1.1068718 - 1082.9093@1.1068718 1.1068718 (1081.902, 8176.36)(1082.9056, 5077.23)(1083.9105, 2087.06) 1 1082.9093 1082.9093@1.1068718 - 744.5903@1.1078237 1.1078237 (743.58276, 2789.38)(744.5856, 1624.765)(745.5826, 842.27) 2 744.5903 744.5903@1.1078237 - 312.0958@1.1072518 1.1072518 (311.09006, 4418.9136)(312.09235, 1069.03) 3 312.0958 312.0958@1.1072518 - 142.0994@1.1078681 1.1078681 (283.1915, 1906.44)(141.0921, 1894.39) 1 142.0994 142.0994@1.1078681 - 327.1961@1.1109961 1.1109961 (326.19098, 11420.775)(327.18427, 4062.91)(328.1828, 1002.21) 2 327.1961 327.1961@1.1109961 - 736.5628@1.110857 1.110857 (735.5556, 2395.17)(736.5605, 1687.26) 1 736.5628 736.5628@1.110857 - 691.61@1.1118534 1.1118534 (690.6027, 1331.08) 1 691.61 691.61@1.1118534 - 345.1268@1.1118534 1.1118534 (344.1195, 2550.97)(345.1242, 995.06) 1 345.1268 345.1268@1.1118534 - 554.3527@1.1118534 1.1118534 (553.3455, 1258.66)(554.3579, 768.03)(555.3547, 873.78) 1 554.3527 554.3527@1.1118534 - 768.5547@1.1128497 1.1128497 (767.5474, 1779.09)(768.5484, 1146.96) 1 768.5547 768.5547@1.1128497 - 779.5206@1.113846 1.113846 (778.5133, 1469.53) 1 779.5206 779.5206@1.113846 - 124.0882@1.1907439 1.1907439 (283.1483, 1054.23)(247.16956, 2230.32)(123.081345, 2426.2712) 8 124.0882 124.0882@1.1907439 - 814.4641@1.1148423 1.1148423 (813.4568, 1241.93) 1 814.4641 814.4641@1.1148423 - 710.595@1.1158385 1.1158385 (709.5878, 2332.2)(710.5842, 1165.35) 1 710.595 710.595@1.1158385 - 756.5891@1.1168349 1.1168349 (755.5818, 2061.06)(756.5869, 1236.66)(757.5712, 1227.41) 1 756.5891 756.5891@1.1168349 - 667.5423@1.1198238 1.1198238 (666.535, 2033.57) 1 667.5423 667.5423@1.1198238 - 738.589@1.1198238 1.1198238 (737.5817, 1985.9)(738.5848, 842.78)(739.581, 666.29) 1 738.589 738.589@1.1198238 - 194.13@1.1212769 1.1212769 (193.12265, 1929.77)(175.1121, 653.92) 2 194.13 194.13@1.1212769 - 226.2297@1.1228127 1.1228127 (225.2224, 1508.38) 1 226.2297 226.2297@1.1228127 - 612.4773@1.123809 1.123809 (611.4701, 1583.68)(612.4714, 760.63) 1 612.4773 612.4773@1.123809 - 683.5979@1.1248052 1.1248052 (682.5906, 3666.47)(683.5934, 2146.06)(684.5959, 1712.98) 1 683.5979 683.5979@1.1248052 - 230.092@1.1248052 1.1248052 (229.0847, 1376.19) 1 230.092 230.092@1.1248052 - 667.6103@1.1248052 1.1248052 (666.603, 2947.62)(667.6022, 1487.42) 1 667.6103 667.6103@1.1248052 - 82.0419@1.1258014 1.1258014 (163.0763, 1455.26)(81.035, 873.56) 1 82.0419 82.0419@1.1258014 - 250.228@1.1284533 1.1284533 (249.2195, 1712.37) 2 250.228 250.228@1.1284533 - 695.6359@1.1307828 1.1307828 (694.6286, 2222.21) 1 695.6359 695.6359@1.1307828 - 410.1493@1.1203821 1.1203821 (445.11835, 2254.8)(446.1346, 725.7)(409.14105, 3021.588)(410.1459, 1015.72675)(411.14444, 1281.6599) 9 410.1493 410.1493@1.1203821 - 168.0785@1.134768 1.134768 (167.0712, 2660.16)(149.0607, 1856.79) 1 168.0785 168.0785@1.134768 - 109.0291@1.1526406 1.1526406 (108.021774, 1460.8779) 5 109.0291 109.0291@1.1526406 - 498.0306@1.1312134 1.1312134 (497.02246, 1500.995) 2 498.0306 498.0306@1.1312134 - 703.5435@1.1323547 1.1323547 (702.5382, 1283.44) 2 703.5435 703.5435@1.1323547 - 311.217@1.1407456 1.1407456 (310.2097, 1561.63) 1 311.217 311.217@1.1407456 - 713.581@1.1447307 1.1447307 (712.5737, 1130.07) 1 713.581 713.581@1.1447307 - 182.0576@1.1441028 1.1441028 (181.05022, 3201.1)(182.05078, 810.77246) 5 182.0576 182.0576@1.1441028 - 486.0118@1.1507083 1.1507083 (485.0046, 1238.36) 1 486.0118 486.0118@1.1507083 - 556.4129@1.1536969 1.1536969 (555.4056, 2661.87)(556.4081, 1092.25) 1 556.4129 556.4129@1.1536969 - 438.3077@1.1596744 1.1596744 (437.3004, 2064.97)(438.3071, 864.15) 1 438.3077 438.3077@1.1596744 - 463.2053@1.167808 1.167808 (462.19797, 2258.21)(463.20068, 971.77496)(464.2125, 661.89) 4 463.2053 463.2053@1.167808 - 448.2864@1.1751617 1.1751617 (447.27753, 2506.68)(448.275, 1022.45276)(449.27335, 659.615)(429.2678, 1686.73) 11 448.2864 448.2864@1.1751617 - 134.0725@1.1940737 1.1940737 (133.0657, 1143.495) 2 134.0725 134.0725@1.1940737 - 344.2193@1.2154617 1.2154617 (343.212, 1260.73) 1 344.2193 344.2193@1.2154617 - 489.3647@1.2292663 1.2292663 (488.35822, 2082.525)(489.3617, 983.17004) 2 489.3647 489.3647@1.2292663 - 116.0836@1.2333925 1.2333925 (115.0763, 1616.65) 1 116.0836 116.0836@1.2333925 - 226.0843@1.3037767 1.3037767 (225.0776, 1936.21) 2 226.0843 226.0843@1.3037767 - 268.0949@1.2470231 1.2470231 (267.0873, 2511.45)(268.0887, 667.6) 4 268.0949 268.0949@1.2470231 - 240.0997@1.2004365 1.2004365 (275.0697, 1179.9401)(239.09148, 2419.0767)(240.09515, 628.23) 3 240.0997 240.0997@1.2004365 - 294.0887@1.2599442 1.2599442 (293.08078, 2234.4976)(294.0844, 915.91)(295.0834, 1363.69) 4 294.0887 294.0887@1.2599442 - 612.4157@1.2692529 1.2692529 (611.4084, 1002.11) 1 612.4157 612.4157@1.2692529 - 872.6674@1.2752295 1.2752295 (871.6601, 856.37) 1 872.6674 872.6674@1.2752295 - 855.6789@1.2884142 1.2884142 (854.67145, 1870.3365)(855.6747, 1637.18) 3 855.6789 855.6789@1.2884142 - 845.6502@1.2844926 1.2844926 (844.6411, 1570.3766)(845.646, 1424.38)(846.6425, 1188.99) 3 845.6502 845.6502@1.2844926 - 762.5582@1.3100921 1.3100921 (761.551, 1255.3)(762.5568, 892.22) 1 762.5582 762.5582@1.3100921 - 202.0344@1.3588976 1.3588976 (201.0271, 4535.8) 1 202.0344 202.0344@1.3588976 - 184.1103@1.3778214 1.3778214 (367.2136, 771.4)(183.1028, 1231.56) 1 184.1103 184.1103@1.3778214 - 230.0008@1.4364748 1.4364748 (228.99275, 2358.39) 2 230.0008 230.0008@1.4364748 - 855.6784@1.4385749 1.4385749 (854.6711, 1087.64)(855.6757, 637.68) 1 855.6784 855.6784@1.4385749 - 199.03@1.4445505 1.4445505 (198.0227, 2172.22)(199.0159, 754.33) 1 199.03 199.03@1.4445505 - 342.277@1.4812713 1.4812713 (341.27005, 1246.685)(342.2728, 712.26) 2 342.277 342.277@1.4812713 - 218.0692@1.5018744 1.5018744 (217.0623, 5529.64)(218.0647, 1223.37) 2 218.0692 218.0692@1.5018744 - 186.0396@1.5813321 1.5813321 (185.0321, 8364.927)(186.03635, 1091.66) 17 186.0396 186.0396@1.5813321 - 278.0669@1.5819814 1.5819814 (277.0596, 4809.63) 1 278.0669 278.0669@1.5819814 - 737.5248@1.7652067 1.7652067 (736.5175, 2915.61)(737.5206, 1153.91) 1 737.5248 737.5248@1.7652067 - 492.2016@1.8749237 1.8749237 (491.1942, 1335.5333) 3 492.2016 492.2016@1.8749237 - 948.0252@1.8953758 1.8953758 (947.017, 1209.7933)(948.0155, 656.99) 3 948.0252 948.0252@1.8953758 - 406.0569@1.8979024 1.8979024 (405.0499, 1212.1901) 2 406.0569 406.0569@1.8979024 - 158.0441@2.003457 2.003457 (157.03656, 1760.955) 2 158.0441 158.0441@2.003457 - 246.0349@2.0241013 2.0241013 (245.0276, 1299.17) 1 246.0349 246.0349@2.0241013 - 289.0418@2.0694547 2.0694547 (288.0343, 1210.485) 2 289.0418 289.0418@2.0694547 - 175.0324@2.0687277 2.0687277 (174.02454, 1506.5) 3 175.0324 175.0324@2.0687277 - 308.0495@2.0948012 2.0948012 (307.0422, 1754.5) 1 308.0495 308.0495@2.0948012 - 244.0522@2.1529574 2.1529574 (243.04495, 16184.824)(244.04617, 2956.62)(245.04381, 6250.88)(225.0343, 5325.47)(226.0368, 1152.68)(227.0311, 2518.78) 4 244.0522 244.0522@2.1529574 - 410.1009@2.153553 2.153553 (409.0928, 930.69)(391.0834, 1668.94) 1 410.1009 410.1009@2.153553 - 232.0739@2.1684904 2.1684904 (231.0666, 3745.27)(232.0708, 1301.47) 1 232.0739 232.0739@2.1684904 - 97.9292@2.1774526 2.1774526 (96.9219, 1229.61) 1 97.9292 97.9292@2.1774526 - 276.0286@2.2043397 2.2043397 (275.0213, 1801.15) 1 276.0286 276.0286@2.2043397 - 261.0524@2.2202733 2.2202733 (260.0451, 1883.15) 1 261.0524 261.0524@2.2202733 - 393.9808@2.2620995 2.2620995 (392.9735, 998.2) 1 393.9808 393.9808@2.2620995 - 209.0031@2.2690706 2.2690706 (207.9958, 1497.9) 1 209.0031 209.0031@2.2690706 - 267.9875@2.304395 2.304395 (266.97992, 3029.825) 2 267.9875 267.9875@2.304395 - 260.0177@2.3498182 2.3498182 (259.01093, 3232.22) 2 260.0177 260.0177@2.3498182 - 307.0725@2.4214494 2.4214494 (306.0653, 1169.73) 1 307.0725 307.0725@2.4214494 - 320.9811@2.4393775 2.4393775 (319.9738, 1080.02) 1 320.9811 320.9811@2.4393775 - 839.0162@2.449338 2.449338 (838.0089, 1223.32)(839.0029, 860.28) 1 839.0162 839.0162@2.449338 - 321.9783@2.5230477 2.5230477 (320.971, 1099.04) 1 321.9783 321.9783@2.5230477 - 947.017@2.5429704 2.5429704 (946.0097, 1120.66)(947.0071, 895.91) 1 947.017 947.017@2.5429704 - 298.0556@2.5589087 2.5589087 (297.0484, 1527.62)(298.049, 717.26) 1 298.0556 298.0556@2.5589087 - 330.0379@2.5589087 2.5589087 (329.0306, 5937.71) 1 330.0379 330.0379@2.5589087 - 753.5212@2.560901 2.560901 (752.5139, 7081.29)(753.5156, 3541.72)(754.5176, 1235.91) 1 753.5212 753.5212@2.560901 - 97.9296@2.5798283 2.5798283 (96.9223, 1209.38) 1 97.9296 97.9296@2.5798283 - 261.0341@2.582817 2.582817 (260.0268, 2186.9) 1 261.0341 261.0341@2.582817 - 279.1137@2.5887942 2.5887942 (278.1064, 1203.35) 1 279.1137 279.1137@2.5887942 - 398.1657@2.5907865 2.5907865 (397.1584, 2839.08)(398.1608, 794.46)(399.1547, 1230.93) 1 398.1657 398.1657@2.5907865 - 292.0593@2.6236618 2.6236618 (291.052, 1036.33) 1 292.0593 292.0593@2.6236618 - 154.8758@2.6525536 2.6525536 (153.8686, 10625.02)(154.8694, 1377.69)(155.866, 7147.81)(156.8651, 900.27) 1 154.8758 154.8758@2.6525536 - 411.1236@2.6934028 2.6934028 (410.1163, 2489.59) 1 411.1236 411.1236@2.6934028 - 393.1127@2.729709 2.729709 (428.0826, 1044.42)(392.10645, 2798.9802) 3 393.1127 393.1127@2.729709 - 694.3036@2.7647645 2.7647645 (693.2966, 2085.9316)(694.2991, 824.72003) 6 694.3036 694.3036@2.7647645 - 291.1@2.7063553 2.7063553 (290.0927, 1575.93) 1 291.1 291.1@2.7063553 - 268.9993@2.714743 2.714743 (267.99243, 2041.78) 2 268.9993 268.9993@2.714743 - 404.0892@2.7143261 2.7143261 (403.0819, 2504.04) 1 404.0892 404.0892@2.7143261 - 425.0396@2.7312648 2.7312648 (424.0323, 3642.67)(425.0317, 1135.74) 1 425.0396 425.0396@2.7312648 - 284.1109@2.7757635 2.7757635 (283.10342, 3434.2266)(284.1066, 690.93) 3 284.1109 284.1109@2.7757635 - 759.2119@2.7731154 2.7731154 (758.2047, 1288.25) 1 759.2119 759.2119@2.7731154 - 298.088@2.8263474 2.8263474 (297.08276, 1642.485) 2 298.088 298.088@2.8263474 - 404.0897@2.8533673 2.8533673 (403.0821, 2410.69)(404.08527, 816.975)(405.0801, 907.5) 2 404.0897 404.0897@2.8533673 - 743.2148@2.8340585 2.8340585 (742.2072, 3003.21) 3 743.2148 743.2148@2.8340585 - 666.2718@2.8368928 2.8368928 (665.2645, 1009.57) 1 666.2718 666.2718@2.8368928 - 766.1934@2.8425088 2.8425088 (765.1867, 938.45) 2 766.1934 766.1934@2.8425088 - 279.085@2.8523378 2.8523378 (278.0776, 7881.18)(279.07764, 2107.62) 2 279.085 279.085@2.8523378 - 743.2136@2.8787508 2.8787508 (742.2064, 1264.52) 1 743.2136 743.2136@2.8787508 - 382.2435@2.8807442 2.8807442 (381.2362, 893.94) 1 382.2435 382.2435@2.8807442 - 758.2075@2.9211204 2.9211204 (793.1748, 588.56)(757.19995, 2636.4702)(758.20435, 1079.0834) 4 758.2075 758.2075@2.9211204 - 815.1683@2.9176219 2.9176219 (814.161, 1222.49) 1 815.1683 815.1683@2.9176219 - 436.3036@2.9254074 2.9254074 (435.29596, 1559.765) 2 436.3036 436.3036@2.9254074 - 744.2135@2.8931034 2.8931034 (743.2058, 1906.36)(744.2081, 1060.06) 2 744.2135 744.2135@2.8931034 - 298.0882@2.9993603 2.9993603 (297.0809, 2225.55) 1 298.0882 298.0882@2.9993603 - 199.0945@3.3464165 3.3464165 (198.0872, 1400.29) 1 199.0945 199.0945@3.3464165 - 213.1098@3.5381343 3.5381343 (212.10251, 1509.6342) 7 213.1098 213.1098@3.5381343 - 774.5405@3.5460174 3.5460174 (773.5332, 2112.6)(774.5369, 870.0) 1 774.5405 774.5405@3.5460174 - 450.191@3.8145971 3.8145971 (449.18335, 1810.0502) 3 450.191 450.191@3.8145971 - 654.3087@3.9539733 3.9539733 (653.30206, 1192.855) 2 654.3087 654.3087@3.9539733 - 474.2874@3.9523892 3.9523892 (473.28107, 1223.4651) 2 474.2874 474.2874@3.9523892 - 168.0202@4.285724 4.285724 (167.013, 1336.92) 1 168.0202 168.0202@4.285724 - 181.1197@4.6012936 4.6012936 (180.1124, 1114.3) 1 181.1197 181.1197@4.6012936 - 912.5682@4.6141443 4.6141443 (911.56256, 1603.36)(912.5694, 770.48)(913.5766, 928.03) 2 912.5682 912.5682@4.6141443 - 971.533@4.617336 4.617336 (970.5257, 1600.18)(971.5287, 910.29) 1 971.533 971.533@4.617336 - 1090.5177@4.628163 4.628163 (1089.5101, 1767.19)(1090.5126, 1137.88)(1091.5197, 799.28) 2 1090.5177 1090.5177@4.628163 - 377.877@4.620343 4.620343 (376.8698, 11221.32)(377.8735, 1256.42)(378.8676, 6106.66) 1 377.877 377.877@4.620343 - 917.6024@4.6253567 4.6253567 (916.5951, 1634.18)(917.5965, 780.87)(918.5915, 1443.93) 1 917.6024 917.6024@4.6253567 - 457.803@4.6222143 4.6222143 (492.77203, 3555.7)(456.79572, 100661.66)(457.7986, 2001.1) 2 457.803 457.803@4.6222143 - 914.5852@4.6293674 4.6293674 (913.5779, 1036.42) 1 914.5852 914.5852@4.6293674 - 994.4993@4.6494226 4.6494226 (993.492, 1452.79)(994.4964, 938.75) 1 994.4993 994.4993@4.6494226 - 956.5569@4.668477 4.668477 (955.5496, 1460.32)(956.5546, 852.05) 1 956.5569 956.5569@4.668477 - 998.5285@4.7126102 4.7126102 (997.5212, 1636.6)(998.5269, 1005.38) 1 998.5285 998.5285@4.7126102 - 970.5003@4.741703 4.741703 (969.493, 1253.47)(970.4979, 899.29) 1 970.5003 970.5003@4.741703 - 866.5147@4.7551746 4.7551746 (865.50714, 2390.045)(866.5095, 1101.405) 2 866.5147 866.5147@4.7551746 - 983.5278@4.7547464 4.7547464 (982.5205, 1263.43)(983.5243, 714.28) 1 983.5278 983.5278@4.7547464 - 717.5287@4.890504 4.890504 (716.5199, 1947.575)(717.5252, 997.96) 2 717.5287 717.5287@4.890504 - 964.5123@4.892257 4.892257 (963.5051, 892.75) 1 964.5123 964.5123@4.892257 - 932.5256@4.950505 4.950505 (931.5183, 1245.91) 1 932.5256 932.5256@4.950505 - 932.5252@5.0046096 5.0046096 (931.51733, 1698.2434)(932.52075, 1222.5851)(933.5282, 643.21497) 9 932.5252 932.5252@5.0046096 - 724.3791@5.2487226 5.2487226 (723.3722, 1520.225)(724.3721, 964.555) 2 724.3791 724.3791@5.2487226 - 702.3586@5.277253 5.277253 (701.3513, 1351.11) 1 702.3586 702.3586@5.277253 - 952.5633@5.3275795 5.3275795 (951.556, 977.52) 1 952.5633 952.5633@5.3275795 - 883.5558@5.3327837 5.3327837 (882.54895, 3842.5298)(883.55286, 1807.06)(884.5593, 464.6) 2 883.5558 883.5558@5.3327837 - 766.3505@5.354762 5.354762 (765.3432, 1035.9) 1 766.3505 766.3505@5.354762 - 915.5463@5.3722963 5.3722963 (914.53894, 1449.34)(915.54266, 691.30664)(916.54364, 701.79504) 4 915.5463 915.5463@5.3722963 - 854.5843@5.4228578 5.4228578 (853.5754, 8805.38) 3 854.5843 854.5843@5.4228578 - 894.5649@5.4010844 5.4010844 (893.5576, 1676.13) 1 894.5649 894.5649@5.4010844 - 883.544@5.4164696 5.4164696 (882.53723, 1432.81)(883.5408, 777.32)(884.5543, 316.45)(864.5253, 1269.6) 2 883.544 883.544@5.4164696 - 684.3463@5.4262652 5.4262652 (683.339, 1405.74) 1 684.3463 684.3463@5.4262652 - 361.2462@5.4350414 5.4350414 (360.2391, 6822.8203)(361.2421, 2139.61)(362.2444, 636.39) 3 361.2462 361.2462@5.4350414 - 923.5378@5.478412 5.478412 (922.5299, 2893.02)(923.5327, 1467.8474)(924.5408, 1054.125) 4 923.5378 923.5378@5.478412 - 801.5503@5.4785786 5.4785786 (800.54333, 13814.734)(801.54614, 6650.4697) 2 801.5503 801.5503@5.4785786 - 855.5973@5.4857616 5.4857616 (854.5901, 24843.844)(855.59344, 12409.165)(856.5969, 3016.4)(857.601, 492.89) 2 855.5973 855.5973@5.4857616 - 983.5631@5.5078793 5.5078793 (982.5495, 733.86)(964.5471, 1610.78)(965.5546, 1099.92) 1 983.5631 983.5631@5.5078793 - 853.5793@5.5139265 5.5139265 (852.5721, 3635.41)(853.5765, 1487.63) 1 853.5793 853.5793@5.5139265 - 361.2461@5.5875654 5.5875654 (360.2389, 2856.35) 2 361.2461 361.2461@5.5875654 - 950.563@5.600529 5.600529 (949.5552, 4525.3003)(950.5586, 2459.2285)(951.5647, 1434.0) 6 950.563 950.563@5.600529 - 874.5729@5.732535 5.732535 (873.56537, 1872.5166)(874.56934, 842.238) 6 874.5729 874.5729@5.732535 - 889.5526@5.697178 5.697178 (888.5441, 793.38666)(889.5528, 633.42) 3 889.5526 889.5526@5.697178 - 871.5534@5.6772943 5.6772943 (870.5461, 5041.66)(871.5493, 2662.47) 1 871.5534 871.5534@5.6772943 - 819.5763@5.6904116 5.6904116 (818.5691, 1359.31)(819.5581, 1187.92) 1 819.5763 819.5763@5.6904116 - 1145.5157@5.706245 5.706245 (1144.5083, 921.345)(1145.517, 784.85) 2 1145.5157 1145.5157@5.706245 - 1145.5189@5.755008 5.755008 (1144.5116, 1052.17) 1 1145.5189 1145.5189@5.755008 - 1100.809@5.8034744 5.8034744 (1099.8016, 1551.53) 1 1100.809 1100.809@5.8034744 - 1065.8156@5.804484 5.804484 (1064.8082, 6652.11)(1065.8099, 1566.16) 1 1065.8156 1065.8156@5.804484 - 1206.4607@5.813507 5.813507 (1205.4543, 1050.125) 2 1206.4607 1206.4607@5.813507 - 1523.7303@5.8364096 5.8364096 (1522.7239, 1048.2)(1523.7241, 963.54) 2 1523.7303 1523.7303@5.8364096 - 572.2938@5.826998 5.826998 (571.2875, 1229.17) 2 572.2938 572.2938@5.826998 - 933.5532@5.8358083 5.8358083 (932.5467, 2060.6675)(933.5491, 1165.5312)(934.5566, 1311.3883)(935.56476, 562.15497) 8 933.5532 933.5532@5.8358083 - 865.5216@5.8267365 5.8267365 (864.5168, 1340.026)(865.51874, 849.73334)(866.52924, 1726.75) 5 865.5216 865.5216@5.8267365 - 1235.7837@5.832657 5.832657 (1234.7754, 2764.66)(1235.7766, 924.145) 5 1235.7837 1235.7837@5.832657 - 1297.1107@5.8388247 5.8388247 (1296.1034, 1324.21) 1 1297.1107 1297.1107@5.8388247 - 1292.4387@5.8421993 5.8421993 (1291.4312, 1666.9) 4 1292.4387 1292.4387@5.8421993 - 1410.4209@5.8418555 5.8418555 (1409.4136, 1220.89) 1 1410.4209 1410.4209@5.8418555 - 1072.8234@5.847737 5.847737 (1071.8151, 1900.42) 3 1072.8234 1072.8234@5.847737 - 851.5512@5.844221 5.844221 (850.54034, 2518.367)(851.54425, 1454.3934)(852.54663, 1245.2733) 3 851.5512 851.5512@5.844221 - 535.7958@5.9187045 5.9187045 (1106.5553, 761.26)(534.79004, 1223.1266) 3 535.7958 535.7958@5.9187045 - 855.6694@5.914793 5.914793 (854.6626, 1510.21) 2 855.6694 855.6694@5.914793 - 687.748@5.913595 5.913595 (686.7407, 1534.59) 1 687.748 687.748@5.913595 - 542.9827@5.964679 5.964679 (541.9758, 1099.7) 5 542.9827 542.9827@5.964679 - 668.0763@5.952007 5.952007 (667.069, 1499.05) 1 668.0763 668.0763@5.952007 - 736.0665@5.956051 5.956051 (735.0592, 1243.84) 1 736.0665 736.0665@5.956051 - 363.1758@5.957062 5.957062 (362.1685, 1795.36) 1 363.1758 363.1758@5.957062 - 278.0976@5.9672403 5.9672403 (277.0905, 1458.8) 2 278.0976 278.0976@5.9672403 - 652.104@5.959084 5.959084 (651.0967, 1925.19) 1 652.104 652.104@5.959084 - 584.1156@5.960095 5.960095 (583.1083, 1781.07) 1 584.1156 584.1156@5.960095 - 720.0916@5.963128 5.963128 (719.0843, 1491.04) 1 720.0916 720.0916@5.963128 - 788.0764@5.964139 5.964139 (787.0691, 1566.91) 1 788.0764 788.0764@5.964139 - 636.129@5.964139 5.964139 (635.1218, 1496.79) 1 636.129 636.129@5.964139 - 913.1721@5.964139 5.964139 (912.1648, 871.52) 1 913.1721 913.1721@5.964139 - 568.1427@5.9661613 5.9661613 (567.1354, 1714.57) 1 568.1427 568.1427@5.9661613 - 730.9712@5.9770136 5.9770136 (729.96326, 946.16003) 2 730.9712 730.9712@5.9770136 - 202.0206@5.9844155 5.9844155 (201.01299, 1620.8667) 3 202.0206 202.0206@5.9844155 - 723.4683@6.060224 6.060224 (722.461, 1584.0)(723.4636, 994.46) 1 723.4683 723.4683@6.060224 - 171.0979@6.0754023 6.0754023 (170.0907, 1576.95) 1 171.0979 171.0979@6.0754023 - 453.9293@6.149634 6.149634 (452.92215, 4084.515)(453.9238, 869.87) 4 453.9293 453.9293@6.149634 - 323.02@6.686185 6.686185 (322.01263, 1130.175) 2 323.02 323.02@6.686185 - 706.3459@6.7602897 6.7602897 (705.3387, 2657.51)(706.3391, 914.72) 1 706.3459 706.3459@6.7602897 - 909.3065@6.7613072 6.7613072 (908.2993, 999.32) 1 909.3065 909.3065@6.7613072 - 245.9706@6.8014503 6.8014503 (244.9629, 2257.2234) 3 245.9706 245.9706@6.8014503 - 625.2967@6.839685 6.839685 (624.2894, 736.49) 1 625.2967 625.2967@6.839685 - 1041.0455@13.782367 13.782367 (1040.0382, 18599.9)(1041.0402, 4725.08)(1042.0406, 1340.89) 1 1041.0455 1041.0455@13.782367 - 153.9863@13.813663 13.813663 (152.979, 1667.27) 1 153.9863 153.9863@13.813663 - 656.0813@0.6578347 0.6578347 (655.074, 2332.28) 1 656.0813 656.0813@0.6578347 - 654.0839@0.6588344 0.6588344 (653.0766, 2084.01) 1 654.0839 654.0839@0.6588344 - 656.1004@0.7028205 0.7028205 (655.0931, 3288.38)(656.0971, 901.26)(657.0908, 2313.54) 1 656.1004 656.1004@0.7028205 - 366.0042@0.720305 0.720305 (364.9968, 5615.17)(365.9999, 941.72)(366.9983, 548.29) 2 366.0042 366.0042@0.720305 - 417.9982@0.73081136 0.73081136 (416.991, 1109.16) 1 417.9982 417.9982@0.73081136 - 352.2054@0.7402983 0.7402983 (351.19806, 2200.81)(352.201, 926.18) 2 352.2054 352.2054@0.7402983 - 735.7163@0.740808 0.740808 (734.709, 1731.47) 1 735.7163 735.7163@0.740808 - 260.0898@0.75780237 0.75780237 (519.1721, 6234.3)(520.1749, 1795.52)(521.1797, 1548.07)(259.0828, 1346.58) 1 260.0898 260.0898@0.75780237 - 440.2227@0.7598016 0.7598016 (439.2154, 5184.51)(440.2185, 1143.66)(441.2289, 967.25) 1 440.2227 440.2227@0.7598016 - 670.08@0.76280063 0.76280063 (669.0728, 11218.04)(670.0753, 3312.87)(671.0693, 9664.72)(672.0718, 2455.09)(673.0669, 4257.15)(674.0707, 1181.91)(675.065, 1195.67) 1 670.08 670.08@0.76280063 - 936.8002@0.76280063 0.76280063 (935.7929, 2549.82) 1 936.8002 936.8002@0.76280063 - 668.0825@0.76280063 0.76280063 (667.0753, 5476.69) 1 668.0825 668.0825@0.76280063 - 747.073@0.7697983 0.7697983 (746.0657, 8027.97)(747.069, 2419.12)(748.0663, 1571.08) 1 747.073 747.073@0.7697983 - 752.0296@0.7727972 0.7727972 (751.0223, 4042.26) 1 752.0296 752.0296@0.7727972 - 263.9445@0.82777816 0.82777816 (262.9372, 1917.35) 1 263.9445 263.9445@0.82777816 - 289.048@0.8740158 0.8740158 (288.04105, 1862.9532) 3 289.048 289.048@0.8740158 - 173.9989@0.8497703 0.8497703 (172.9916, 5326.12) 1 173.9989 173.9989@0.8497703 - 290.0442@0.87176234 0.87176234 (289.0369, 7570.65) 1 290.0442 290.0442@0.87176234 - 557.9846@0.8842991 0.8842991 (556.9776, 1831.7734)(557.9794, 639.43994) 3 557.9846 557.9846@0.8842991 - 402.9048@0.9144769 0.9144769 (401.89648, 1636.0767) 3 402.9048 402.9048@0.9144769 - 357.1782@0.9127472 0.9127472 (356.1709, 1814.43) 1 357.1782 357.1782@0.9127472 - 388.155@0.9197447 0.9197447 (387.1477, 12943.91)(388.1511, 3041.61)(389.1483, 910.43) 1 388.155 388.155@0.9197447 - 199.0301@0.92174387 0.92174387 (198.0229, 3165.38) 1 199.0301 199.0301@0.92174387 - 343.1453@0.9367382 0.9367382 (342.138, 5273.9)(343.1413, 1335.25) 1 343.1453 343.1453@0.9367382 - 300.0843@0.9757233 0.9757233 (299.077, 1831.17) 1 300.0843 300.0843@0.9757233 - 90.0316@0.9897179 0.9897179 (89.0239, 401.8)(71.0137, 2738.51) 1 90.0316 90.0316@0.9897179 - 75.9979@1.0090299 1.0090299 (74.990845, 2316.325) 2 75.9979 75.9979@1.0090299 - 879.2212@1.0077108 1.0077108 (878.2139, 1730.9)(879.2142, 1489.56) 1 879.2212 879.2212@1.0077108 - 1066.1772@1.0107096 1.0107096 (1065.1699, 1897.89) 1 1066.1772 1066.1772@1.0107096 - 92.0293@1.0100288 1.0100288 (91.022156, 2907.3198)(92.0256, 925.16) 2 92.0293 92.0293@1.0100288 - 748.4482@1.0217053 1.0217053 (747.4409, 1083.84) 1 748.4482 748.4482@1.0217053 - 1012.524@1.0198231 1.0198231 (1011.5164, 1762.7467)(1012.52167, 1018.2834)(1013.51746, 2105.9)(1014.5196, 1568.2) 3 1012.524 1012.524@1.0198231 - 696.4306@1.0287026 1.0287026 (695.4233, 1094.66) 1 696.4306 696.4306@1.0287026 - 1436.266@1.026757 1.026757 (1435.2583, 1853.385)(1436.261, 992.72) 2 1436.266 1436.266@1.026757 - 400.2604@1.0586905 1.0586905 (399.2531, 893.05) 1 400.2604 400.2604@1.0586905 - 622.9271@1.0612105 1.0612105 (621.9204, 1870.4667) 3 622.9271 622.9271@1.0612105 - 474.2882@1.0606897 1.0606897 (473.281, 3316.51)(474.2853, 1564.79) 1 474.2882 474.2882@1.0606897 - 361.1553@1.0702684 1.0702684 (360.1482, 13443.734)(361.1565, 3132.03)(362.1529, 1360.7749) 2 361.1553 361.1553@1.0702684 - 336.3016@1.0686865 1.0686865 (335.2943, 841.16) 1 336.3016 336.3016@1.0686865 - 524.2395@1.073096 1.073096 (523.2307, 1747.255)(524.2319, 660.05505) 2 524.2395 524.2395@1.073096 - 342.1501@1.0716853 1.0716853 (341.1428, 5170.66) 1 342.1501 342.1501@1.0716853 - 343.1458@1.0747648 1.0747648 (342.1384, 10551.115)(343.14246, 2170.4949)(344.1375, 1087.71) 2 343.1458 343.1458@1.0747648 - 502.1509@1.074997 1.074997 (501.14645, 1524.0502)(502.15182, 843.07666)(503.1378, 1203.55) 3 502.1509 502.1509@1.074997 - 357.1681@1.0776827 1.0776827 (356.1608, 10434.71)(357.1614, 3117.73) 1 357.1681 357.1681@1.0776827 - 452.086@1.0776827 1.0776827 (451.0788, 31764.7)(452.0825, 6959.24)(453.0768, 34044.69)(454.0806, 7520.94)(455.0803, 2521.5)(456.0784, 430.7) 1 452.086 452.086@1.0776827 - 400.1611@1.0840551 1.0840551 (399.15363, 8146.088)(400.15338, 3214.88)(401.1525, 8562.58)(402.1564, 2798.5977)(403.1573, 3186.5825) 4 400.1611 400.1611@1.0840551 - 424.16@1.0992328 1.0992328 (423.15097, 4313.4062)(424.1585, 1667.1074)(425.15698, 4778.53)(426.16306, 1414.7949)(427.16483, 3415.5867)(428.1703, 1020.4)(429.1818, 2258.35) 5 424.16 424.16@1.0992328 - 374.2797@1.0816681 1.0816681 (373.27203, 1328.115) 2 374.2797 374.2797@1.0816681 - 544.2741@1.0866792 1.0866792 (543.2665, 1514.17)(525.2564, 2276.81)(526.264, 1033.01)(527.2648, 2750.48) 1 544.2741 544.2741@1.0866792 - 126.068@1.1682286 1.1682286 (251.1285, 3532.3901)(125.06077, 4034.2617)(126.0642, 1221.62)(107.0503, 1029.325) 6 126.068 126.068@1.1682286 - 372.1604@1.0926768 1.0926768 (371.1531, 237180.25)(372.1563, 51912.67)(373.1549, 16640.69)(374.1557, 1950.85) 1 372.1604 372.1604@1.0926768 - 246.0926@1.0926768 1.0926768 (491.1736, 599.91)(245.0853, 46009.54)(246.0888, 6351.72)(247.0829, 2086.68) 1 246.0926 246.0926@1.0926768 - 468.2647@1.0917339 1.0917339 (467.2577, 1338.1125)(468.2555, 551.13) 4 468.2647 468.2647@1.0917339 - 542.2069@1.0949043 1.0949043 (541.19995, 1852.56)(542.2068, 1139.23)(543.2016, 1511.3002)(544.2004, 360.85) 4 542.2069 542.2069@1.0949043 - 412.2194@1.0942496 1.0942496 (411.21234, 2162.41)(412.2093, 1004.9) 2 412.2194 412.2194@1.0942496 - 332.2341@1.0967463 1.0967463 (331.2264, 3467.965)(332.2291, 1028.98)(333.237, 1802.61) 2 332.2341 332.2341@1.0967463 - 686.4361@1.1026953 1.1026953 (685.4375, 1664.1967)(686.4498, 1017.31) 3 686.4361 686.4361@1.1026953 - 323.2515@1.0986742 1.0986742 (322.2443, 4298.96)(323.2576, 2320.68) 1 323.2515 323.2515@1.0986742 - 169.0376@1.101673 1.101673 (373.0447, 2510.34)(374.0463, 964.83)(168.0303, 2342.16) 1 169.0376 169.0376@1.101673 - 376.2241@1.1892786 1.1892786 (375.21622, 5877.62)(376.2202, 1775.0575) 4 376.2241 376.2241@1.1892786 - 787.5656@1.1031961 1.1031961 (786.55817, 1044.5934)(787.55493, 760.28)(788.5591, 908.6667) 3 787.5656 787.5656@1.1031961 - 469.3261@1.1056713 1.1056713 (468.3188, 1077.12) 1 469.3261 469.3261@1.1056713 - 397.2843@1.1071783 1.1071783 (396.278, 4402.5303)(397.2681, 1667.95) 2 397.2843 397.2843@1.1071783 - 370.1446@1.1106693 1.1106693 (369.1373, 5387.34) 1 370.1446 370.1446@1.1106693 - 468.0814@1.1186659 1.1186659 (467.0741, 4546.94)(468.0798, 960.24)(469.0724, 4214.62)(470.0764, 574.04) 1 468.0814 468.0814@1.1186659 - 388.1553@1.1186659 1.1186659 (423.126, 2331.87)(387.1479, 13423.31)(388.1514, 3199.38)(389.159, 3393.87) 1 388.1553 388.1553@1.1186659 - 471.2054@1.1206377 1.1206377 (470.19785, 2229.57) 2 471.2054 471.2054@1.1206377 - 568.0999@1.1194556 1.1194556 (567.0921, 2111.6516)(568.08655, 1428.659) 11 568.0999 568.0999@1.1194556 - 181.9812@1.1216648 1.1216648 (180.974, 2604.03) 1 181.9812 181.9812@1.1216648 - 620.3558@1.1095854 1.1095854 (619.3443, 1824.585)(620.34424, 759.8233)(621.3545, 1119.27) 4 620.3558 620.3558@1.1095854 - 451.1492@1.1240175 1.1240175 (450.13885, 1672.855) 2 451.1492 451.1492@1.1240175 - 424.0884@1.1216325 1.1216325 (423.08212, 1567.9774) 4 424.0884 424.0884@1.1216325 - 208.0744@1.1236503 1.1236503 (415.1453, 1578.705)(207.06635, 1232.7051) 2 208.0744 208.0744@1.1236503 - 360.1611@1.1246635 1.1246635 (359.1539, 7499.01)(360.1552, 2542.08) 1 360.1611 360.1611@1.1246635 - 644.5366@1.1246635 1.1246635 (643.5293, 1684.65)(644.5276, 807.78) 1 644.5366 644.5366@1.1246635 - 392.3284@1.1316606 1.1316606 (391.3206, 791.83)(373.3108, 1493.71) 1 392.3284 392.3284@1.1316606 - 1262.0413@1.1326602 1.1326602 (1261.034, 1615.46) 1 1262.0413 1262.0413@1.1326602 - 688.4805@1.1326602 1.1326602 (687.4732, 2043.98)(688.4801, 972.55)(689.472, 898.49) 1 688.4805 688.4805@1.1326602 - 172.0198@1.1452606 1.1452606 (171.01254, 2352.2922) 5 172.0198 172.0198@1.1452606 - 1278.9908@1.1506526 1.1506526 (1277.9836, 2288.8)(1278.9879, 1830.41)(1279.9955, 2019.0)(1280.9967, 758.69)(1282.0137, 1527.24) 1 1278.9908 1278.9908@1.1506526 - 713.4782@1.1531873 1.1531873 (712.47235, 1363.7766)(713.4794, 871.72) 3 713.4782 713.4782@1.1531873 - 626.4869@1.1518736 1.1518736 (625.48, 1272.53)(626.4888, 681.49) 2 626.4869 626.4869@1.1518736 - 294.2196@1.1196524 1.1196524 (587.4303, 1363.66)(293.21115, 511776.72)(294.21503, 100207.71) 2 294.2196 294.2196@1.1196524 - 423.1118@1.1586493 1.1586493 (422.1045, 1220.64) 1 423.1118 423.1118@1.1586493 - 175.0296@1.1596488 1.1596488 (174.0223, 1973.53) 1 175.0296 175.0296@1.1596488 - 470.3396@1.16302 1.16302 (469.33157, 4411.2153)(470.33502, 2130.118) 7 470.3396 470.3396@1.16302 - 600.4735@1.1646467 1.1646467 (599.4662, 1093.57)(600.4704, 675.4) 1 600.4735 600.4735@1.1646467 - 184.1459@1.1746283 1.1746283 (183.13875, 2548.29)(165.1275, 731.4) 2 184.1459 184.1459@1.1746283 - 340.0984@1.1786265 1.1786265 (339.09058, 2880.22)(340.0904, 1526.84) 2 340.0984 340.0984@1.1786265 - 308.0932@1.1896362 1.1896362 (307.0859, 3179.04) 1 308.0932 308.0932@1.1896362 - 142.0628@1.1976327 1.1976327 (141.0555, 38955.14)(142.0592, 2829.34) 1 142.0628 142.0628@1.1976327 - 158.1305@1.218297 1.218297 (157.12297, 1388.5)(139.11255, 3153.035) 4 158.1305 158.1305@1.218297 - 370.1444@1.2166246 1.2166246 (369.1371, 11179.65)(370.1404, 2773.27) 1 370.1444 370.1444@1.2166246 - 343.0488@1.2206228 1.2206228 (342.0415, 1409.33) 1 343.0488 343.0488@1.2206228 - 302.0447@1.2216223 1.2216223 (301.0374, 2540.02) 1 302.0447 302.0447@1.2216223 - 486.3379@1.1905617 1.1905617 (485.32724, 3266.6873)(486.32874, 1265.75)(487.3413, 2240.08)(488.345, 896.62)(489.357, 4501.41) 4 486.3379 486.3379@1.1905617 - 607.3895@1.2272834 1.2272834 (606.38214, 1612.0734)(607.38556, 785.95996) 3 607.3895 607.3895@1.2272834 - 215.1599@1.2276199 1.2276199 (214.1527, 1641.17) 1 215.1599 215.1599@1.2276199 - 359.2128@1.252094 1.252094 (358.20566, 2448.695) 2 359.2128 359.2128@1.252094 - 345.1967@1.2526089 1.2526089 (344.1895, 6613.32)(345.1955, 1185.0)(346.1755, 749.73) 1 345.1967 345.1967@1.2526089 - 345.1604@1.2544646 1.2544646 (344.15378, 4662.03)(345.1587, 1472.0) 3 345.1604 345.1604@1.2544646 - 385.1576@1.2566072 1.2566072 (384.1504, 2275.41) 1 385.1576 385.1576@1.2566072 - 279.1594@1.2586062 1.2586062 (278.1521, 2021.79) 1 279.1594 279.1594@1.2586062 - 266.1055@1.2616049 1.2616049 (265.0983, 1118.05) 1 266.1055 266.1055@1.2616049 - 262.0875@1.2636042 1.2636042 (261.08, 8179.03)(262.0827, 1119.9)(243.0702, 3305.74) 1 262.0875 262.0875@1.2636042 - 215.9728@1.2962701 1.2962701 (214.96487, 1551.2799) 4 215.9728 215.9728@1.2962701 - 228.0038@1.3585618 1.3585618 (226.9965, 2776.99) 1 228.0038 228.0038@1.3585618 - 204.0999@1.3858302 1.3858302 (203.09256, 1759.47) 2 204.0999 204.0999@1.3858302 - 272.1619@1.3365555 1.3365555 (271.15466, 4299.7373)(272.1584, 820.0825) 4 272.1619 272.1619@1.3365555 - 482.1942@1.4215331 1.4215331 (481.1869, 1949.3) 1 482.1942 482.1942@1.4215331 - 270.1459@1.4225326 1.4225326 (269.1387, 2763.34)(270.141, 997.82) 1 270.1459 270.1459@1.4225326 - 260.9702@1.456517 1.456517 (259.9629, 1950.01)(260.964, 394.34)(261.969, 995.32) 1 260.9702 260.9702@1.456517 - 553.0282@1.4575164 1.4575164 (552.0209, 1162.53) 1 553.0282 553.0282@1.4575164 - 445.8213@1.4563838 1.4563838 (444.81448, 2245.975) 8 445.8213 445.8213@1.4563838 - 449.9821@1.4595156 1.4595156 (448.9748, 1109.23) 1 449.9821 449.9821@1.4595156 - 562.1701@1.460515 1.460515 (561.1628, 1344.64)(562.1658, 653.81) 1 562.1701 562.1701@1.460515 - 144.0788@1.4599131 1.4599131 (143.07141, 61681.816)(144.0747, 10020.34)(145.0766, 1675.44) 2 144.0788 144.0788@1.4599131 - 100.0887@1.4615146 1.4615146 (99.0814, 32301.86)(100.0846, 2295.7) 1 100.0887 100.0887@1.4615146 - 288.0236@1.4625142 1.4625142 (287.0164, 1060.71) 1 288.0236 288.0236@1.4625142 - 168.0765@1.4625142 1.4625142 (167.0692, 1598.02) 1 168.0765 168.0765@1.4625142 - 244.0039@1.4635136 1.4635136 (242.9966, 11628.59)(243.9985, 2312.5) 1 244.0039 244.0039@1.4635136 - 95.9879@1.4635136 1.4635136 (94.9806, 2860.29)(76.9701, 3953.48) 1 95.9879 95.9879@1.4635136 - 113.0226@1.5004964 1.5004964 (112.0153, 1098.29) 1 113.0226 113.0226@1.5004964 - 518.1831@1.5164888 1.5164888 (517.1758, 965.88) 1 518.1831 518.1831@1.5164888 - 276.0666@1.5284833 1.5284833 (275.0593, 7874.73)(276.0633, 1127.31) 1 276.0666 276.0666@1.5284833 - 805.5113@1.5335989 1.5335989 (804.505, 1060.155)(805.509, 771.46) 2 805.5113 805.5113@1.5335989 - 142.0628@1.5384785 1.5384785 (141.0555, 5172.1) 1 142.0628 142.0628@1.5384785 - 527.2024@1.5434761 1.5434761 (526.1952, 1058.4) 1 527.2024 527.2024@1.5434761 - 966.5713@1.5534714 1.5534714 (965.564, 2566.58) 1 966.5713 966.5713@1.5534714 - 290.0815@1.5544709 1.5544709 (289.0742, 3475.57) 1 290.0815 290.0815@1.5544709 - 445.1252@1.5594685 1.5594685 (444.1179, 1871.09) 1 445.1252 445.1252@1.5594685 - 308.0758@1.5594685 1.5594685 (307.0686, 1641.78) 1 308.0758 308.0758@1.5594685 - 201.978@1.5433139 1.5433139 (200.9705, 2453.5618) 6 201.978 201.978@1.5433139 - 943.5489@1.5664653 1.5664653 (942.5416, 5136.4) 1 943.5489 943.5489@1.5664653 - 594.0819@1.5684643 1.5684643 (593.0746, 5904.62) 1 594.0819 594.0819@1.5684643 - 277.1332@1.5859354 1.5859354 (553.2578, 2019.5)(276.12677, 1118.48) 2 277.1332 277.1332@1.5859354 - 386.021@1.5932689 1.5932689 (385.01416, 1332.35) 2 386.021 386.021@1.5932689 - 678.0586@1.607438 1.607438 (677.0517, 1109.9366) 3 678.0586 678.0586@1.607438 - 332.1223@1.6503965 1.6503965 (331.11484, 2486.95)(332.1173, 750.2) 4 332.1223 332.1223@1.6503965 - 402.2248@1.6487966 1.6487966 (401.21793, 2294.4434)(402.22192, 763.25995) 3 402.2248 402.2248@1.6487966 - 555.2383@1.6484259 1.6484259 (554.231, 2572.55)(555.2429, 1009.74) 1 555.2383 555.2383@1.6484259 - 248.0722@1.7021568 1.7021568 (247.0645, 2922.095) 2 248.0722 248.0722@1.7021568 - 308.0586@1.6569616 1.6569616 (307.0513, 1672.0636)(308.0572, 743.615) 8 308.0586 308.0586@1.6569616 - 416.2405@1.6567959 1.6567959 (415.2329, 1711.3168)(416.2359, 753.08) 3 416.2405 416.2405@1.6567959 - 309.0702@1.6994013 1.6994013 (308.063, 1008.44) 1 309.0702 309.0702@1.6994013 - 406.9055@1.710993 1.710993 (405.8986, 1069.5) 2 406.9055 406.9055@1.710993 - 282.0617@1.8463291 1.8463291 (281.0544, 6091.35) 1 282.0617 282.0617@1.8463291 - 966.5726@1.848328 1.848328 (965.5653, 1116.45) 1 966.5726 966.5726@1.848328 - 798.4859@1.854325 1.854325 (797.4787, 1147.78) 1 798.4859 798.4859@1.854325 - 1497.0314@1.8557415 1.8557415 (1496.023, 1299.99)(1497.0258, 1190.37)(1498.0281, 1062.0) 2 1497.0314 1497.0314@1.8557415 - 709.4941@1.749876 1.749876 (708.4873, 2052.69)(709.4907, 1227.52)(710.4925, 652.09) 5 709.4941 709.4941@1.749876 - 749.5258@1.8653197 1.8653197 (748.5185, 1754.22)(749.5211, 1005.34) 1 749.5258 749.5258@1.8653197 - 363.0647@1.8818789 1.8818789 (362.0576, 2543.9695)(363.0576, 808.4267) 12 363.0647 363.0647@1.8818789 - 735.5096@1.846251 1.846251 (734.50226, 2724.06)(735.5057, 1675.83) 2 735.5096 735.5096@1.846251 - 227.0769@1.9402825 1.9402825 (226.0696, 1000.6) 1 227.0769 227.0769@1.9402825 - 266.1132@1.9912571 1.9912571 (265.1059, 1492.5) 1 266.1132 266.1132@1.9912571 - 114.0497@2.1151953 2.1151953 (113.0424, 5439.47)(114.0453, 1024.96) 1 114.0497 114.0497@2.1151953 - 356.1657@2.119193 2.119193 (355.1584, 14607.62)(356.1649, 3665.78)(357.1622, 1416.8) 1 356.1657 356.1657@2.119193 - 126.0681@2.119193 2.119193 (251.1288, 1655.66)(125.0608, 5594.1) 1 126.0681 126.0681@2.119193 - 188.0313@2.1204948 2.1204948 (187.0246, 2042.095) 2 188.0313 188.0313@2.1204948 - 172.0744@2.1190934 2.1190934 (171.06691, 4743.8257)(172.06467, 1528.188)(173.0552, 1912.86) 5 172.0744 172.0744@2.1190934 - 349.1045@2.1424124 2.1424124 (348.0978, 2143.5767) 3 349.1045 349.1045@2.1424124 - 127.9955@2.1401827 2.1401827 (126.9883, 1971.07) 1 127.9955 127.9955@2.1401827 - 358.1168@2.1551752 2.1551752 (357.1095, 893.36) 1 358.1168 358.1168@2.1551752 - 552.1848@2.1602106 2.1602106 (551.1775, 1862.2051)(552.1797, 914.52)(533.16675, 1567.7167) 4 552.1848 552.1848@2.1602106 - 386.1055@2.1427763 2.1427763 (385.09814, 2393.7883)(386.1001, 876.885)(387.1008, 874.94) 6 386.1055 386.1055@2.1427763 - 204.0415@2.1791635 2.1791635 (203.0342, 8448.93) 1 204.0415 204.0415@2.1791635 - 127.9955@2.1801264 2.1801264 (126.9881, 2607.367) 3 127.9955 127.9955@2.1801264 - 158.0938@2.2077181 2.2077181 (157.08656, 1432.71) 3 158.0938 158.0938@2.2077181 - 655.3111@2.2129204 2.2129204 (654.3041, 1602.39) 2 655.3111 655.3111@2.2129204 - 331.0189@2.262082 2.262082 (330.01147, 1838.485) 2 331.0189 331.0189@2.262082 - 190.0844@2.3138306 2.3138306 (189.07681, 1775.735) 2 190.0844 190.0844@2.3138306 - 253.9532@2.3630726 2.3630726 (252.9459, 1240.34) 1 253.9532 253.9532@2.3630726 - 294.9865@2.3900592 2.3900592 (293.9792, 1019.89) 1 294.9865 294.9865@2.3900592 - 262.0119@2.4324036 2.4324036 (261.0046, 8050.154)(262.00684, 2389.3267)(263.0032, 4187.23)(264.0047, 709.42) 3 262.0119 262.0119@2.4324036 - 164.9953@2.4090292 2.4090292 (163.98845, 1185.7067) 6 164.9953 164.9953@2.4090292 - 310.9983@2.4720197 2.4720197 (309.992, 609.18)(291.9802, 1975.48) 1 310.9983 310.9983@2.4720197 - 392.9838@2.4439878 2.4439878 (391.97687, 1355.18) 2 392.9838 392.9838@2.4439878 - 253.9534@2.4920099 2.4920099 (252.9462, 1237.27) 1 253.9534 253.9534@2.4920099 - 275.067@2.526853 2.526853 (274.06024, 2508.1775) 4 275.067 275.067@2.526853 - 215.9532@2.5599775 2.5599775 (214.9459, 1546.84) 1 215.9532 215.9532@2.5599775 - 223.0211@2.598959 2.598959 (222.0138, 1176.02) 1 223.0211 223.0211@2.598959 - 285.0403@2.664544 2.664544 (320.0069, 960.36)(284.0335, 1517.5549) 2 285.0403 285.0403@2.664544 - 275.0674@2.619911 2.619911 (274.06058, 1513.025) 4 275.0674 275.0674@2.619911 - 1426.5367@2.664985 2.664985 (1425.5288, 879.115)(1426.5338, 797.49) 2 1426.5367 1426.5367@2.664985 - 372.1602@2.6509347 2.6509347 (371.1529, 7423.59)(372.1561, 1513.58) 1 372.1602 372.1602@2.6509347 - 199.0288@2.6474087 2.6474087 (198.02167, 3116.2297)(199.0279, 676.295) 3 199.0288 199.0288@2.6474087 - 1413.2914@2.6799214 2.6799214 (1412.284, 972.22)(1413.2771, 883.43)(1414.2712, 921.86) 1 1413.2914 1413.2914@2.6799214 - 302.0832@2.717904 2.717904 (301.0759, 2881.29)(302.0748, 1449.83)(303.0707, 1845.25) 1 302.0832 302.0832@2.717904 - 365.1868@2.7375886 2.7375886 (364.17935, 6451.103)(365.1832, 1087.25) 3 365.1868 365.1868@2.7375886 - 291.0055@2.8518734 2.8518734 (289.99805, 1519.8461) 5 291.0055 291.0055@2.8518734 - 353.115@2.806864 2.806864 (352.1077, 1386.41) 1 353.115 353.115@2.806864 - 558.1665@2.8588088 2.8588088 (557.1597, 1571.17) 3 558.1665 558.1665@2.8588088 - 736.2252@2.8380625 2.8380625 (735.2183, 1614.665) 8 736.2252 736.2252@2.8380625 - 293.0936@2.8909671 2.8909671 (292.08618, 1788.0433) 3 293.0936 293.0936@2.8909671 - 336.0098@2.8878696 2.8878696 (335.00174, 1318.0057) 7 336.0098 336.0098@2.8878696 - 592.1392@2.9078197 2.9078197 (591.132, 1538.26) 1 592.1392 592.1392@2.9078197 - 277.0006@2.9115973 2.9115973 (275.99414, 1135.3524) 4 277.0006 277.0006@2.9115973 - 228.944@2.9288108 2.9288108 (227.9367, 3216.56)(228.9375, 776.39) 1 228.944 228.944@2.9288108 - 397.9756@2.9017544 2.9017544 (396.96805, 1009.505) 2 397.9756 397.9756@2.9017544 - 86.037@2.9353616 2.9353616 (85.0297, 14957.19)(86.033554, 922.845) 2 86.037 86.037@2.9353616 - 296.0913@2.9528005 2.9528005 (295.084, 6610.83) 1 296.0913 296.0913@2.9528005 - 592.1392@2.9568636 2.9568636 (591.1313, 1516.1901)(592.13293, 839.71497)(593.1305, 848.59) 3 592.1392 592.1392@2.9568636 - 170.0371@2.9697933 2.9697933 (169.0298, 1093.82) 1 170.0371 170.0371@2.9697933 - 296.0919@2.985787 2.985787 (295.0846, 4227.71)(296.0867, 1102.72)(297.0797, 1714.13) 1 296.0919 296.0919@2.985787 - 645.1972@2.9957268 2.9957268 (644.18976, 1505.3566) 6 645.1972 645.1972@2.9957268 - 562.1188@3.011749 3.011749 (561.11145, 1519.3201)(562.1169, 778.69) 5 562.1188 562.1188@3.011749 - 382.0932@3.0706773 3.0706773 (381.0855, 2285.2998)(382.089, 818.605) 4 382.0932 382.0932@3.0706773 - 268.0801@3.0767498 3.0767498 (303.0489, 809.13)(267.0729, 5229.54) 1 268.0801 268.0801@3.0767498 - 376.07@3.10174 3.10174 (375.0627, 1219.21) 1 376.07 376.07@3.10174 - 253.8875@3.1357267 3.1357267 (252.8802, 1080.07) 1 253.8875 253.8875@3.1357267 - 193.0739@3.2918315 3.2918315 (192.06665, 4955.525) 2 193.0739 193.0739@3.2918315 - 275.0665@3.474609 3.474609 (274.0593, 1108.53) 1 275.0665 275.0665@3.474609 - 198.0151@3.5098972 3.5098972 (197.00775, 2349.605) 2 198.0151 198.0151@3.5098972 - 373.2176@3.5205953 3.5205953 (372.2103, 7554.65)(373.212, 1720.79) 1 373.2176 373.2176@3.5205953 - 373.2177@3.5975735 3.5975735 (372.2104, 1698.43) 1 373.2177 373.2177@3.5975735 - 493.228@3.7655325 3.7655325 (492.2207, 1130.89) 1 493.228 493.228@3.7655325 - 508.2149@3.767532 3.767532 (507.2077, 1330.03) 1 508.2149 508.2149@3.767532 - 511.0946@3.7695315 3.7695315 (546.0644, 1535.27)(510.087, 1642.03)(511.0916, 1052.54)(512.087, 1001.32) 1 511.0946 511.0946@3.7695315 - 486.1547@3.7695315 3.7695315 (485.1474, 1817.76) 1 486.1547 486.1547@3.7695315 - 454.217@3.767535 3.767535 (453.20996, 1957.115) 4 454.217 454.217@3.767535 - 900.5731@4.195472 4.195472 (899.5658, 1236.81) 1 900.5731 900.5731@4.195472 - 344.1832@4.203471 4.203471 (343.1759, 1126.77) 1 344.1832 344.1832@4.203471 - 503.3231@4.24047 4.24047 (502.3158, 4318.01)(503.319, 1363.3) 1 503.3231 503.3231@4.24047 - 462.8017@4.6382184 4.6382184 (461.7952, 3489.63) 3 462.8017 462.8017@4.6382184 - 729.8763@4.654492 4.654492 (728.869, 966.52) 1 729.8763 729.8763@4.654492 - 927.519@4.7705126 4.7705126 (926.5118, 1621.91)(927.5168, 1223.61)(928.5193, 680.64) 1 927.519 927.519@4.7705126 - 859.5326@4.7745132 4.7745132 (858.5253, 4641.73)(859.5292, 2557.37) 1 859.5326 859.5326@4.7745132 - 971.5101@4.812522 4.812522 (970.5028, 1256.57)(971.5032, 709.78) 1 971.5101 971.5101@4.812522 - 879.5191@4.8851547 4.8851547 (878.5128, 1233.505)(879.5154, 890.94) 2 879.5191 879.5191@4.8851547 - 589.9039@5.314304 5.314304 (588.8972, 1181.9) 3 589.9039 589.9039@5.314304 - 1191.5022@5.397375 5.397375 (1190.4943, 1543.15)(1191.4989, 937.37665)(1192.4995, 666.2) 3 1191.5022 1191.5022@5.397375 - 1045.5048@5.4067597 5.4067597 (1044.4976, 861.12) 1 1045.5048 1045.5048@5.4067597 - 223.1644@5.4177666 5.4177666 (222.1572, 1301.93) 1 223.1644 223.1644@5.4177666 - 841.5433@5.443804 5.443804 (840.53436, 1379.46)(841.5386, 817.94336)(842.542, 789.805)(822.5298, 1243.01)(823.53, 622.27) 3 841.5433 841.5433@5.443804 - 791.5449@5.4487844 5.4487844 (790.5377, 6518.3)(791.5407, 3122.47) 1 791.5449 791.5449@5.4487844 - 963.5417@5.4915586 5.4915586 (962.53424, 3813.9802)(963.5384, 2018.31)(964.5478, 1881.3932) 3 963.5417 963.5417@5.4915586 - 1282.8448@5.5752125 5.5752125 (1281.8368, 1314.545)(1282.8396, 1606.09)(1283.8486, 1047.04) 2 1282.8448 1282.8448@5.5752125 - 1035.6187@5.58571 5.58571 (1034.6119, 983.61664)(1035.6122, 757.64) 3 1035.6187 1035.6187@5.58571 - 872.5576@5.612893 5.612893 (871.5503, 5243.58)(872.5586, 2556.13)(873.5636, 770.05) 1 872.5576 872.5576@5.612893 - 672.2805@5.6229005 5.6229005 (671.2732, 1475.53) 1 672.2805 672.2805@5.6229005 - 729.2473@5.634257 5.634257 (728.2393, 1224.7032)(729.2428, 802.52) 3 729.2473 729.2473@5.634257 - 617.2914@5.665799 5.665799 (616.28326, 1252.07) 2 617.2914 617.2914@5.665799 - 1009.5434@5.7413497 5.7413497 (1008.5361, 1675.2933)(1009.54266, 925.69006) 3 1009.5434 1009.5434@5.7413497 - 280.2394@5.636664 5.636664 (279.23267, 1380.3134) 3 280.2394 280.2394@5.636664 - 1036.5638@5.725715 5.725715 (1035.5555, 1649.3732)(1036.5582, 717.30664) 6 1036.5638 1036.5638@5.725715 - 969.5817@5.7059627 5.7059627 (968.5744, 847.13)(969.579, 573.39) 1 969.5817 969.5817@5.7059627 - 1292.4364@5.8180547 5.8180547 (1291.4291, 1326.15) 1 1292.4364 1292.4364@5.8180547 - 539.2645@5.8253345 5.8253345 (538.2568, 2323.8232) 3 539.2645 539.2645@5.8253345 - 862.3553@5.842056 5.842056 (861.3482, 1595.1249) 4 862.3553 862.3553@5.842056 - 1378.768@5.851084 5.851084 (1377.758, 1311.07)(1359.7532, 965.11) 1 1378.768 1378.768@5.851084 - 115.0637@5.8639135 5.8639135 (114.0564, 1178.8) 2 115.0637 115.0637@5.8639135 - 213.929@5.9222145 5.9222145 (212.92155, 1129.1951) 2 213.929 213.929@5.9222145 - 610.9702@5.967056 5.967056 (609.9628, 1080.0499) 3 610.9702 610.9702@5.967056 - 75.032@5.986053 5.986053 (74.0248, 2083.3865) 3 75.032 75.032@5.986053 - 673.8646@6.1473784 6.1473784 (672.8573, 864.53) 1 673.8646 673.8646@6.1473784 - 405.1989@6.218092 6.218092 (404.1918, 1948.6699) 3 405.1989 405.1989@6.218092 - 598.4037@6.703215 6.703215 (597.396, 3827.505)(598.3989, 1036.64) 2 598.4037 598.4037@6.703215 - 813.2874@6.730234 6.730234 (812.2796, 857.65) 2 813.2874 813.2874@6.730234 - 1684.0789@6.761178 6.761178 (1683.0713, 1244.765)(1684.0725, 1240.475) 2 1684.0789 1684.0789@6.761178 - 1616.0875@6.7624907 6.7624907 (1615.082, 1952.4332)(1616.088, 1365.93)(1617.0879, 875.03) 3 1616.0875 1616.0875@6.7624907 - 258.083@6.8354726 6.8354726 (257.07562, 1902.55)(258.07294, 704.71) 4 258.083 258.083@6.8354726 - 558.3288@6.840218 6.840218 (557.321, 1543.9252)(558.32263, 620.115) 6 558.3288 558.3288@6.840218 - 348.0571@7.179039 7.179039 (347.04993, 1034.19) 2 348.0571 348.0571@7.179039 - 698.0892@7.1789737 7.1789737 (697.0819, 983.33) 1 698.0892 698.0892@7.1789737 - 368.9701@7.308243 7.308243 (367.9628, 816.17) 1 368.9701 368.9701@7.308243 - 175.0954@7.707794 7.707794 (174.0885, 1454.7334) 3 175.0954 175.0954@7.707794 - 1066.9323@8.637051 8.637051 (1065.925, 11612.31)(1066.9268, 4571.61)(1067.9276, 1562.94) 1 1066.9323 1066.9323@8.637051 - 211.9567@13.46054 13.46054 (210.9494, 3834.36)(211.952, 744.87) 1 211.9567 211.9567@13.46054 - 337.097@0.7113788 0.7113788 (336.0904, 2441.9302) 2 337.097 337.097@0.7113788 - 323.1178@0.7115631 0.7115631 (322.1106, 1662.52) 1 323.1178 323.1178@0.7115631 - 309.1024@0.71356475 0.71356475 (308.0951, 1593.72) 1 309.1024 309.1024@0.71356475 - 255.0913@0.7175681 0.7175681 (254.084, 1756.0) 1 255.0913 255.0913@0.7175681 - 261.0688@0.71918064 0.71918064 (260.0615, 2745.17) 2 261.0688 261.0688@0.71918064 - 262.0649@0.72012436 0.72012436 (261.05792, 7424.138)(262.0609, 1467.4175) 7 262.0649 262.0649@0.72012436 - 195.9678@0.7236377 0.7236377 (194.96054, 2093.06) 2 195.9678 195.9678@0.7236377 - 243.0423@0.73194647 0.73194647 (242.03534, 3734.7415) 6 243.0423 243.0423@0.73194647 - 227.0838@0.7351296 0.7351296 (226.07658, 1871.9567) 3 227.0838 227.0838@0.7351296 - 294.0225@0.744591 0.744591 (293.0152, 1164.51) 1 294.0225 294.0225@0.744591 - 688.6044@0.7609148 0.7609148 (687.5979, 2008.52) 2 688.6044 688.6044@0.7609148 - 786.4726@0.7606047 0.7606047 (785.4653, 1320.4) 1 786.4726 786.4726@0.7606047 - 365.7682@0.7676108 0.7676108 (364.7609, 5390.48) 1 365.7682 365.7682@0.7676108 - 603.8696@0.76861167 0.76861167 (602.8623, 3045.99) 1 603.8696 603.8696@0.76861167 - 591.6144@0.7732469 0.7732469 (590.6072, 3679.7852) 2 591.6144 591.6144@0.7732469 - 610.6946@0.77261513 0.77261513 (609.6873, 2377.98) 1 610.6946 610.6946@0.77261513 - 710.5616@0.77361596 0.77361596 (709.5544, 1746.56) 1 710.5616 710.5616@0.77361596 - 614.691@0.7734006 0.7734006 (613.6837, 2821.895) 2 614.691 614.691@0.7734006 - 706.5647@0.7756177 0.7756177 (705.5574, 2319.66) 1 706.5647 706.5647@0.7756177 - 385.7397@0.77664566 0.77664566 (384.73315, 1398.025) 2 385.7397 385.7397@0.77664566 - 327.8446@0.7886291 0.7886291 (326.8373, 3192.8) 1 327.8446 327.8446@0.7886291 - 516.8103@0.7886291 0.7886291 (515.803, 2565.28) 1 516.8103 516.8103@0.7886291 - 520.8071@0.7906309 0.7906309 (519.7999, 2689.51) 1 520.8071 520.8071@0.7906309 - 475.9963@0.8226593 0.8226593 (474.9891, 1428.31) 1 475.9963 475.9963@0.8226593 - 281.8192@0.8506846 0.8506846 (280.812, 2018.61) 1 281.8192 281.8192@0.8506846 - 232.0757@0.84688693 0.84688693 (231.06834, 2904.1882)(232.07115, 706.655) 6 232.0757 232.0757@0.84688693 - 1045.0685@0.8826422 0.8826422 (1044.0612, 1463.8365)(1045.064, 743.045) 3 1045.0685 1045.0685@0.8826422 - 107.049@0.88478947 0.88478947 (106.04155, 1957.25) 2 107.049 107.049@0.88478947 - 412.0811@0.8845365 0.8845365 (411.0742, 3373.025)(412.0758, 989.36) 2 412.0811 412.0811@0.8845365 - 147.9938@0.8887195 0.8887195 (146.9865, 1759.49) 1 147.9938 147.9938@0.8887195 - 540.3114@0.9568885 0.9568885 (539.30414, 2285.5757)(540.30725, 1149.855) 7 540.3114 540.3114@0.9568885 - 108.0574@0.9934225 0.9934225 (107.05009, 2240.438) 5 108.0574 108.0574@0.9934225 - 152.0472@0.99497956 0.99497956 (151.03993, 3963.7666)(152.0356, 861.67) 3 152.0472 152.0472@0.99497956 - 340.0547@1.0029035 1.0029035 (339.0479, 2398.126)(340.0504, 807.81) 5 340.0547 340.0547@1.0029035 - 1209.217@1.010836 1.010836 (1208.2097, 3300.47) 1 1209.217 1209.217@1.010836 - 535.8954@1.0333476 1.0333476 (534.8877, 1802.5366)(516.87854, 3078.405) 3 535.8954 535.8954@1.0333476 - 537.8925@1.0338588 1.0338588 (536.8848, 802.1)(518.8748, 5196.65)(519.8785, 852.28)(520.8732, 3834.05) 1 537.8925 537.8925@1.0338588 - 483.9258@1.0332499 1.0332499 (482.91895, 3229.625) 2 483.9258 483.9258@1.0332499 - 273.8321@1.0350325 1.0350325 (272.8245, 1687.84) 2 273.8321 273.8321@1.0350325 - 958.4915@1.036359 1.036359 (957.4859, 1637.1235)(958.48517, 810.78406)(959.48376, 3046.886)(960.48047, 1180.96)(961.4808, 3042.63) 11 958.4915 958.4915@1.036359 - 1107.9172@1.038091 1.038091 (1106.9081, 1661.88)(1107.9084, 1376.7549)(1108.907, 1311.69) 2 1107.9172 1107.9172@1.038091 - 962.4885@1.0352746 1.0352746 (961.4817, 3094.8022)(962.4803, 1064.308)(963.4791, 2524.222) 9 962.4885 962.4885@1.0352746 - 430.18@1.0718967 1.0718967 (429.1727, 1301.56) 1 430.18 430.18@1.0718967 - 312.2637@1.0761268 1.0761268 (311.2573, 2243.465) 4 312.2637 312.2637@1.0761268 - 498.1405@1.0752059 1.0752059 (497.1326, 1258.77)(498.1362, 810.52)(499.1344, 1536.38) 2 498.1405 498.1405@1.0752059 - 610.4027@1.0987517 1.0987517 (609.39734, 1183.75) 2 610.4027 610.4027@1.0987517 - 660.406@1.0829078 1.0829078 (659.3987, 1999.46)(660.404, 1053.04)(661.3788, 1433.87) 1 660.406 660.406@1.0829078 - 594.3101@1.0839088 1.0839088 (593.3029, 1571.24)(594.3096, 617.74)(595.318, 1192.49) 1 594.3101 594.3101@1.0839088 - 654.3295@1.0815812 1.0815812 (653.31995, 1665.0549)(654.3252, 1044.6799)(655.3287, 3306.57) 4 654.3295 654.3295@1.0815812 - 568.2805@1.0798463 1.0798463 (567.26855, 2062.2)(568.2782, 976.69) 2 568.2805 568.2805@1.0798463 - 442.117@1.0834936 1.0834936 (441.10925, 1446.75) 2 442.117 442.117@1.0834936 - 628.3664@1.0869118 1.0869118 (663.3391, 725.26)(627.3573, 1359.0) 1 628.3664 628.3664@1.0869118 - 584.2575@1.0818043 1.0818043 (583.25305, 1975.01)(584.2529, 1020.10504)(585.2595, 2115.92)(586.2626, 881.67)(587.2784, 3426.58) 2 584.2575 584.2575@1.0818043 - 568.2259@1.1079332 1.1079332 (567.2186, 1743.5) 1 568.2259 568.2259@1.1079332 - 363.9212@1.1109363 1.1109363 (362.9139, 1269.45) 1 363.9212 363.9212@1.1109363 - 606.1756@1.1159414 1.1159414 (605.1684, 1320.14) 1 606.1756 606.1756@1.1159414 - 628.4176@1.1189444 1.1189444 (627.4104, 1740.35) 1 628.4176 628.4176@1.1189444 - 276.1734@1.1080804 1.1080804 (275.1658, 3291.3567)(276.1685, 1289.85) 3 276.1734 276.1734@1.1080804 - 222.9629@1.1260394 1.1260394 (221.95584, 2132.235) 2 222.9629 222.9629@1.1260394 - 430.2945@1.1279536 1.1279536 (429.2873, 1985.81) 1 430.2945 430.2945@1.1279536 - 592.3169@1.128782 1.128782 (591.30963, 1388.935) 2 592.3169 592.3169@1.128782 - 666.2983@1.1329588 1.1329588 (665.291, 1039.95) 1 666.2983 666.2983@1.1329588 - 710.4361@1.1422262 1.1422262 (709.4298, 1743.842)(710.4364, 900.908)(711.4393, 1116.4166) 5 710.4361 710.4361@1.1422262 - 143.0367@1.1439701 1.1439701 (142.0294, 1761.81) 1 143.0367 143.0367@1.1439701 - 431.2389@1.168996 1.168996 (430.2316, 1051.12) 1 431.2389 431.2389@1.168996 - 445.2188@1.168996 1.168996 (444.2115, 1000.91) 1 445.2188 445.2188@1.168996 - 272.1622@1.1740012 1.1740012 (271.1539, 857.4)(253.1444, 17128.54)(254.1482, 2514.72) 1 272.1622 272.1622@1.1740012 - 214.1205@1.1615059 1.1615059 (213.11304, 3123.92)(214.1172, 700.05) 3 214.1205 214.1205@1.1615059 - 416.0812@1.1390448 1.1390448 (415.07336, 1114.4625) 4 416.0812 416.0812@1.1390448 - 602.3291@1.1820096 1.1820096 (601.3219, 1592.74)(602.3259, 715.07) 1 602.3291 602.3291@1.1820096 - 510.237@1.1860137 1.1860137 (509.2297, 956.93) 1 510.237 510.237@1.1860137 - 541.3013@1.2010295 1.2010295 (540.294, 1604.54) 1 541.3013 541.3013@1.2010295 - 470.3029@1.1991042 1.1991042 (469.2965, 2447.9302)(470.29996, 1032.3867)(471.3102, 2119.77) 4 470.3029 470.3029@1.1991042 - 526.3258@1.2055761 1.2055761 (525.3184, 1812.21) 3 526.3258 526.3258@1.2055761 - 447.232@1.2220516 1.2220516 (446.2248, 1119.27) 1 447.232 447.232@1.2220516 - 276.1741@1.1753992 1.1753992 (275.1665, 3017.205)(276.1684, 1109.2) 2 276.1741 276.1741@1.1753992 - 212.0688@1.2082968 1.2082968 (211.06143, 1327.525) 4 212.0688 212.0688@1.2082968 - 265.1654@1.2590909 1.2590909 (300.1348, 1497.86)(264.1582, 1698.88) 1 265.1654 265.1654@1.2590909 - 368.0434@1.2721049 1.2721049 (367.0361, 1302.71) 1 368.0434 368.0434@1.2721049 - 378.207@1.3207304 1.3207304 (377.1988, 1451.3099)(378.1966, 800.65)(379.2044, 608.94)(359.1892, 8219.4)(360.1925, 2009.15) 2 378.207 378.207@1.3207304 - 186.0894@1.3361386 1.3361386 (185.08197, 2666.53) 3 186.0894 186.0894@1.3361386 - 242.1516@1.4354725 1.4354725 (241.14404, 1064.2849) 2 242.1516 242.1516@1.4354725 - 201.0686@1.4939613 1.4939613 (200.0611, 1206.05) 2 201.0686 201.0686@1.4939613 - 552.8682@1.4382863 1.4382863 (551.8609, 2512.93)(552.8532, 1840.62) 1 552.8682 552.8682@1.4382863 - 561.8854@1.4549521 1.4549521 (560.8774, 1494.6133) 3 561.8854 561.8854@1.4549521 - 637.8303@1.4583085 1.4583085 (636.8231, 1209.04) 1 637.8303 637.8303@1.4583085 - 598.7668@1.4550705 1.4550705 (597.7605, 1445.0801) 2 598.7668 598.7668@1.4550705 - 854.109@1.4592761 1.4592761 (853.1008, 1348.57) 3 854.109 854.109@1.4592761 - 140.0336@1.4660132 1.4660132 (139.0263, 3819.44) 2 140.0336 140.0336@1.4660132 - 345.1596@1.4703219 1.4703219 (344.1523, 2349.98)(345.1552, 738.03) 1 345.1596 345.1596@1.4703219 - 324.9509@1.4703219 1.4703219 (323.9436, 6948.01)(324.9445, 1733.7) 1 324.9509 324.9509@1.4703219 - 401.8899@1.5128198 1.5128198 (400.88254, 2088.2432) 3 401.8899 401.8899@1.5128198 - 738.5287@1.5534152 1.5534152 (737.5214, 7940.25)(738.523, 2409.16) 1 738.5287 738.5287@1.5534152 - 304.0593@1.5684321 1.5684321 (303.052, 966.4) 1 304.0593 304.0593@1.5684321 - 734.0093@1.5824479 1.5824479 (733.002, 940.5) 1 734.0093 734.0093@1.5824479 - 186.0393@1.5874536 1.5874536 (185.032, 11163.13)(186.038, 804.42) 1 186.0393 186.0393@1.5874536 - 280.0657@1.5329391 1.5329391 (279.0607, 2129.33)(280.0612, 1106.03) 2 280.0657 280.0657@1.5329391 - 240.9979@1.6183137 1.6183137 (239.99084, 1231.05) 2 240.9979 240.9979@1.6183137 - 240.9983@1.7446997 1.7446997 (239.99069, 1413.8049) 2 240.9983 240.9983@1.7446997 - 310.0541@1.8507544 1.8507544 (309.0468, 1273.83) 1 310.0541 310.0541@1.8507544 - 506.2165@1.8637693 1.8637693 (505.2092, 1495.41) 1 506.2165 506.2165@1.8637693 - 354.0454@1.8847934 1.8847934 (353.0381, 1777.02) 1 354.0454 354.0454@1.8847934 - 72.032@1.8867956 1.8867956 (71.0248, 2894.28) 1 72.032 72.032@1.8867956 - 186.0409@1.9518702 1.9518702 (185.0337, 1192.36) 1 186.0409 186.0409@1.9518702 - 158.0751@2.0019271 2.0019271 (157.0678, 1802.02) 1 158.0751 158.0751@2.0019271 - 338.9664@2.0259545 2.0259545 (337.9591, 5465.34)(338.9612, 1441.21) 1 338.9664 338.9664@2.0259545 - 158.0753@2.0465906 2.0465906 (157.06766, 1548.53) 2 158.0753 158.0753@2.0465906 - 234.019@2.0559886 2.0559886 (233.0117, 1301.17) 1 234.019 234.019@2.0559886 - 261.031@2.1100495 2.1100495 (260.0237, 2238.29) 1 261.031 261.031@2.1100495 - 291.0601@2.1662407 2.1662407 (290.0511, 1938.88) 2 291.0601 291.0601@2.1662407 - 280.0017@2.1160564 2.1160564 (278.9944, 1366.22) 1 280.0017 280.0017@2.1160564 - 303.0948@2.118793 2.118793 (302.0876, 1331.375) 2 303.0948 303.0948@2.118793 - 190.0658@2.1170573 2.1170573 (189.0585, 3072.71) 1 190.0658 190.0658@2.1170573 - 230.0422@2.1170573 2.1170573 (229.0349, 1780.46) 1 230.0422 230.0422@2.1170573 - 172.1084@2.0902164 2.0902164 (343.2129, 1191.56)(171.10066, 1645.7832) 3 172.1084 172.1084@2.0902164 - 116.0192@2.1190598 2.1190598 (231.0304, 6449.92)(115.012, 37813.48)(116.0071, 1788.15) 1 116.0192 116.0192@2.1190598 - 305.0674@2.118035 2.118035 (304.0581, 2304.7666) 3 305.0674 305.0674@2.118035 - 296.1429@2.1185029 2.1185029 (331.1098, 1252.52)(295.1365, 1837.7233)(296.1401, 853.54) 6 296.1429 296.1429@2.1185029 - 287.0879@2.1270688 2.1270688 (286.0806, 1275.18) 1 287.0879 287.0879@2.1270688 - 159.9477@2.125956 2.125956 (158.94072, 8329.607) 7 159.9477 159.9477@2.125956 - 391.1494@2.1510956 2.1510956 (390.1421, 1057.61) 1 391.1494 391.1494@2.1510956 - 416.0257@2.1581032 2.1581032 (415.0184, 788.19) 1 416.0257 416.0257@2.1581032 - 303.0904@2.1601057 2.1601057 (302.0831, 1300.8) 1 303.0904 303.0904@2.1601057 - 215.0825@2.1661124 2.1661124 (214.0753, 1333.68) 1 215.0825 215.0825@2.1661124 - 118.0626@2.1136918 2.1136918 (117.0554, 3944.54) 2 118.0626 118.0626@2.1136918 - 250.0839@2.1751225 2.1751225 (249.0756, 766.02)(231.0661, 14439.84)(232.0701, 1397.82) 1 250.0839 250.0839@2.1751225 - 232.0373@2.1761236 2.1761236 (231.03, 3244.27)(232.0243, 887.34) 1 232.0373 232.0373@2.1761236 - 318.0908@2.2056117 2.2056117 (317.08475, 1725.27) 2 318.0908 318.0908@2.2056117 - 265.0483@2.22718 2.22718 (264.041, 1563.29) 1 265.0483 265.0483@2.22718 - 305.0229@2.2421968 2.2421968 (304.0156, 2090.44)(305.0127, 906.06) 1 305.0229 305.0229@2.2421968 - 654.3068@2.2592154 2.2592154 (653.2996, 1863.85) 1 654.3068 654.3068@2.2592154 - 375.0251@2.29595 2.29595 (374.01703, 1071.835) 2 375.0251 375.0251@2.29595 - 463.9862@2.3543186 2.3543186 (462.979, 1080.24) 1 463.9862 463.9862@2.3543186 - 278.0235@2.3887992 2.3887992 (277.0158, 1092.255) 2 278.0235 278.0235@2.3887992 - 163.0634@2.4742303 2.4742303 (162.05614, 2962.5867)(163.0597, 658.15) 3 163.0634 163.0634@2.4742303 - 250.8896@2.5064785 2.5064785 (249.8823, 1295.07) 1 250.8896 250.8896@2.5064785 - 116.0281@2.5050309 2.5050309 (115.02084, 11088.475)(116.025955, 792.725) 2 116.0281 116.0281@2.5050309 - 187.0532@2.5084808 2.5084808 (186.046, 373905.6) 1 187.0532 187.0532@2.5084808 - 280.0859@2.6130474 2.6130474 (279.07584, 3086.4277)(280.0781, 787.59) 5 280.0859 280.0859@2.6130474 - 260.0515@2.5941763 2.5941763 (259.0442, 10851.41)(260.04544, 1142.135) 2 260.0515 260.0515@2.5941763 - 1321.0269@2.6255982 2.6255982 (1320.0195, 1072.0)(1321.0239, 893.71) 1 1321.0269 1321.0269@2.6255982 - 284.0371@2.6372886 2.6372886 (283.0296, 6349.745)(284.0313, 920.985)(285.0353, 678.35) 2 284.0371 284.0371@2.6372886 - 283.0412@2.6771696 2.6771696 (318.0119, 886.36)(282.0337, 2019.7572) 7 283.0412 283.0412@2.6771696 - 284.0373@2.7086785 2.7086785 (319.0071, 1565.1)(283.0298, 4514.61)(284.0336, 917.94) 1 284.0373 284.0373@2.7086785 - 96.0214@2.8515072 2.8515072 (95.014114, 3828.5718)(96.0173, 696.02) 5 96.0214 96.0214@2.8515072 - 102.0316@2.7807455 2.7807455 (101.0243, 5563.19) 1 102.0316 102.0316@2.7807455 - 616.1186@2.813791 2.813791 (615.1118, 890.48) 2 616.1186 616.1186@2.813791 - 468.0381@2.8113112 2.8113112 (467.0303, 1378.95) 2 468.0381 468.0381@2.8113112 - 92.0365@2.8496768 2.8496768 (91.02916, 3137.4878) 5 92.0365 92.0365@2.8496768 - 155.0076@2.815777 2.815777 (154.0003, 2602.94) 1 155.0076 155.0076@2.815777 - 271.0988@2.8197806 2.8197806 (270.0915, 27686.69)(271.0928, 6142.68) 1 271.0988 271.0988@2.8197806 - 765.1972@2.8363147 2.8363147 (764.1902, 1812.765)(765.1866, 1114.23)(766.1894, 573.64) 2 765.1972 765.1972@2.8363147 - 556.1619@2.8448029 2.8448029 (591.1312, 1248.34)(555.1546, 28222.79)(556.1579, 5711.82)(557.1593, 1803.9) 1 556.1619 556.1619@2.8448029 - 189.9552@2.8658211 2.8658211 (188.9479, 4526.75)(189.9466, 1128.53) 1 189.9552 189.9552@2.8658211 - 227.0743@2.8534155 2.8534155 (226.0663, 1156.145) 2 227.0743 227.0743@2.8534155 - 616.1194@2.9328783 2.9328783 (615.1121, 1307.61) 1 616.1194 616.1194@2.9328783 - 613.1239@2.9557748 2.9557748 (612.11633, 1250.3401) 2 613.1239 613.1239@2.9557748 - 285.067@2.9558973 2.9558973 (284.0597, 3316.15)(285.0623, 896.8) 1 285.067 285.067@2.9558973 - 320.9914@2.9709094 2.9709094 (319.9841, 8879.97)(320.9961, 1486.26)(321.9849, 868.93) 1 320.9914 320.9914@2.9709094 - 342.9019@2.959405 2.959405 (341.89474, 4359.029)(342.90518, 704.26495)(343.89224, 1269.53) 6 342.9019 342.9019@2.959405 - 393.1122@2.9780757 2.9780757 (392.10504, 1641.1) 2 393.1122 393.1122@2.9780757 - 370.1218@2.9839199 2.9839199 (369.1145, 6016.04)(370.122, 1081.83)(371.1252, 548.1) 1 370.1218 370.1218@2.9839199 - 555.1647@3.0239515 3.0239515 (554.1574, 1409.18) 1 555.1647 555.1647@3.0239515 - 513.2755@3.0419655 3.0419655 (512.2682, 1605.05) 1 513.2755 513.2755@3.0419655 - 472.1235@3.0597608 3.0597608 (471.1163, 1935.73) 2 472.1235 472.1235@3.0597608 - 136.0387@3.1303868 3.1303868 (135.03171, 3043.345) 2 136.0387 136.0387@3.1303868 - 288.0651@3.0839972 3.0839972 (287.0578, 1043.06) 1 288.0651 288.0651@3.0839972 - 288.0655@3.1170213 3.1170213 (287.0582, 2029.68) 1 288.0655 288.0655@3.1170213 - 546.2602@3.1536894 3.1536894 (545.2528, 1639.85)(546.2578, 764.745) 5 546.2602 546.2602@3.1536894 - 382.0549@3.1800654 3.1800654 (381.0477, 1243.85) 1 382.0549 382.0549@3.1800654 - 280.0968@3.3296468 3.3296468 (279.08926, 8701.183)(280.09326, 1294.1267) 4 280.0968 280.0968@3.3296468 - 160.093@3.42621 3.42621 (159.0857, 2440.76) 1 160.093 160.093@3.42621 - 375.0715@3.4742324 3.4742324 (374.0642, 870.1) 1 375.0715 375.0715@3.4742324 - 276.1109@3.8482447 3.8482447 (275.10364, 3945.905)(276.10635, 783.43994) 2 276.1109 276.1109@3.8482447 - 739.5141@4.02572 4.02572 (738.50653, 1400.9025)(739.5102, 789.3033)(740.5212, 888.69) 4 739.5141 739.5141@4.02572 - 145.0736@4.135323 4.135323 (144.0663, 3425.04) 1 145.0736 145.0736@4.135323 - 315.8399@4.578105 4.578105 (314.8326, 1359.4) 1 315.8399 315.8399@4.578105 - 523.7939@4.6060824 4.6060824 (522.7866, 4838.21) 1 523.7939 523.7939@4.6060824 - 939.5851@4.637224 4.637224 (938.57806, 15242.035)(939.5815, 1001.88)(940.5765, 4071.96)(941.5804, 651.34)(942.5759, 1575.22) 2 939.5851 939.5851@4.637224 - 653.81@4.6250668 4.6250668 (652.8027, 1355.97) 1 653.81 653.81@4.6250668 - 602.7272@4.634065 4.634065 (601.7199, 4928.267)(602.72125, 1203.4332) 3 602.7272 602.7272@4.634065 - 556.822@4.6380553 4.6380553 (555.8147, 4695.53) 1 556.822 556.822@4.6380553 - 255.9585@4.642062 4.642062 (254.9509, 1923.652) 5 255.9585 255.9585@4.642062 - 557.8185@4.6494293 4.6494293 (556.80804, 4956.7)(557.8131, 3137.59)(558.809, 7330.78)(559.8103, 1364.74)(560.8067, 4279.7)(561.8075, 1303.5) 4 557.8185 557.8185@4.6494293 - 1341.3107@4.663033 4.663033 (1340.3033, 936.2) 1 1341.3107 1341.3107@4.663033 - 1487.3541@4.6663036 4.6663036 (1486.3489, 1010.1749) 2 1487.3541 1487.3541@4.6663036 - 285.9661@4.640297 4.640297 (284.95868, 949.655) 2 285.9661 285.9661@4.640297 - 540.7826@4.686012 4.686012 (539.7754, 1738.52) 1 540.7826 540.7826@4.686012 - 776.5528@4.730968 4.730968 (775.5455, 2869.7)(776.5526, 978.99) 1 776.5528 776.5528@4.730968 - 843.5383@4.7275567 4.7275567 (842.5303, 1197.2034)(843.53516, 667.24335) 3 843.5383 843.5383@4.7275567 - 848.4914@4.781699 4.781699 (847.48267, 830.64)(848.4946, 779.195) 2 848.4914 848.4914@4.781699 - 131.0583@4.775902 4.775902 (130.051, 2214.97) 5 131.0583 131.0583@4.775902 - 779.5796@4.8348274 4.8348274 (778.5727, 2050.995)(779.577, 980.6675) 4 779.5796 779.5796@4.8348274 - 777.5662@4.84784 4.84784 (776.5589, 2186.48) 1 777.5662 777.5662@4.84784 - 449.878@4.8857937 4.8857937 (448.8707, 1556.45) 1 449.878 449.878@4.8857937 - 274.0602@4.9367285 4.9367285 (273.0529, 1005.65) 1 274.0602 274.0602@4.9367285 - 1055.5286@5.4588075 5.4588075 (1054.5212, 1637.78)(1055.5258, 1210.87)(1056.5319, 781.9) 1 1055.5286 1055.5286@5.4588075 - 840.6029@5.4677877 5.4677877 (839.5956, 1204.0) 1 840.6029 840.6029@5.4677877 - 884.5826@5.566557 5.566557 (883.5753, 3929.56)(884.5747, 1470.57) 1 884.5826 884.5826@5.566557 - 480.3036@5.575535 5.575535 (479.2963, 986.28) 1 480.3036 480.3036@5.575535 - 843.5887@5.55539 5.55539 (842.5863, 1033.26) 2 843.5887 843.5887@5.55539 - 1097.5565@5.6033416 5.6033416 (1096.5499, 1764.365)(1097.5538, 1108.1599) 2 1097.5565 1097.5565@5.6033416 - 845.6113@5.635385 5.635385 (844.6041, 1016.78) 1 845.6113 845.6113@5.635385 - 845.6131@5.680268 5.680268 (844.6058, 857.9)(845.6076, 734.31) 1 845.6131 845.6131@5.680268 - 808.591@5.6616325 5.6616325 (807.5849, 1069.71) 2 808.591 808.591@5.6616325 - 900.5886@5.73927 5.73927 (899.5812, 3540.2021)(900.5854, 1426.08) 4 900.5886 900.5886@5.73927 - 1077.529@5.7091203 5.7091203 (1076.522, 1191.33)(1077.5353, 736.3) 3 1077.529 1077.529@5.7091203 - 1088.4767@5.819878 5.819878 (1087.4694, 2014.12) 1 1088.4767 1088.4767@5.819878 - 1243.2928@5.8248634 5.8248634 (1242.2856, 802.29) 1 1243.2928 1243.2928@5.8248634 - 721.4173@5.8248634 5.8248634 (720.41, 1124.28) 1 721.4173 721.4173@5.8248634 - 1610.0476@5.836828 5.836828 (1609.0403, 879.39) 1 1610.0476 1610.0476@5.836828 - 131.0735@5.8456254 5.8456254 (130.06598, 2331.4167)(131.0703, 582.83) 6 131.0735 131.0735@5.8456254 - 766.8809@5.8494043 5.8494043 (765.8728, 1398.96) 2 766.8809 766.8809@5.8494043 - 1035.5585@5.8587623 5.8587623 (1034.5511, 1085.08) 1 1035.5585 1035.5585@5.8587623 - 1609.7108@5.85976 5.85976 (1608.7035, 1905.45) 1 1609.7108 1609.7108@5.85976 - 1360.4241@5.85728 5.85728 (1359.4178, 1348.7474) 4 1360.4241 1360.4241@5.85728 - 159.9464@5.8687053 5.8687053 (158.93929, 2637.1133) 3 159.9464 159.9464@5.8687053 - 125.0145@5.8737173 5.8737173 (124.0072, 2245.14) 1 125.0145 125.0145@5.8737173 - 694.9308@5.9654293 5.9654293 (693.9235, 765.9) 1 694.9308 694.9308@5.9654293 - 401.9153@6.015172 6.015172 (400.908, 1185.165) 2 401.9153 401.9153@6.015172 - 437.0754@6.2028384 6.2028384 (436.0672, 1314.36) 2 437.0754 437.0754@6.2028384 - 536.9662@6.2145553 6.2145553 (535.9589, 1082.53) 1 536.9662 536.9662@6.2145553 - 291.045@6.3350825 6.3350825 (290.0378, 867.37) 1 291.045 291.045@6.3350825 - 185.0665@6.340062 6.340062 (184.0592, 7911.56)(185.062, 1013.91) 1 185.0665 185.0665@6.340062 - 747.5599@6.583229 6.583229 (746.5526, 1697.8141)(747.5614, 1306.5) 5 747.5599 747.5599@6.583229 - 885.288@6.6081133 6.6081133 (884.27966, 1604.6439)(885.2825, 835.13995) 5 885.288 885.288@6.6081133 - 590.4381@6.634759 6.634759 (589.4308, 903.38) 1 590.4381 590.4381@6.634759 - 356.1656@6.660634 6.660634 (355.1583, 2350.86)(356.1609, 907.51) 1 356.1656 356.1656@6.660634 - 839.3014@6.675908 6.675908 (838.2949, 1101.63) 5 839.3014 839.3014@6.675908 - 655.3089@6.6745663 6.6745663 (654.3016, 1062.21) 1 655.3089 655.3089@6.6745663 - 776.381@6.6764717 6.6764717 (775.37244, 1146.7) 2 776.381 776.381@6.6764717 - 750.5784@6.693474 6.693474 (749.5711, 866.29) 1 750.5784 750.5784@6.693474 - 1200.6561@6.713375 6.713375 (1199.6488, 1647.89)(1200.653, 1023.93) 1 1200.6561 1200.6561@6.713375 - 217.057@6.8100734 6.8100734 (216.04967, 1293.1034) 3 217.057 217.057@6.8100734 - 565.3359@6.9013934 6.9013934 (564.3287, 1602.34)(565.3342, 907.3) 1 565.3359 565.3359@6.9013934 - 204.0281@7.1579037 7.1579037 (203.0208, 2595.28) 1 204.0281 204.0281@7.1579037 - 394.0629@7.17341 7.17341 (393.0557, 1413.845) 2 394.0629 394.0629@7.17341 - 1066.9315@8.81251 8.81251 (1065.9242, 9237.96)(1066.9274, 3234.71) 1 1066.9315 1066.9315@8.81251 - 151.9896@13.259117 13.259117 (150.9824, 1204.96) 1 151.9896 151.9896@13.259117 - 250.9653@0.72988796 0.72988796 (249.958, 1002.0) 1 250.9653 250.9653@0.72988796 - 97.0526@0.7343036 0.7343036 (96.0456, 1750.345) 2 97.0526 97.0526@0.7343036 - 390.0381@0.7679509 0.7679509 (389.0309, 1671.8) 1 390.0381 390.0381@0.7679509 - 352.0615@0.7699542 0.7699542 (351.0542, 2586.09)(352.054, 828.31) 1 352.0615 352.0615@0.7699542 - 423.9899@0.7719576 0.7719576 (422.9826, 1694.04) 1 423.9899 423.9899@0.7719576 - 705.1554@0.7789694 0.7789694 (704.1481, 810.02) 1 705.1554 705.1554@0.7789694 - 463.9791@0.7939949 0.7939949 (462.9718, 886.91) 1 463.9791 463.9791@0.7939949 - 467.9664@0.9234063 0.9234063 (466.95935, 1233.72) 2 467.9664 467.9664@0.9234063 - 252.1025@0.97432053 0.97432053 (251.0952, 1931.09) 1 252.1025 252.1025@0.97432053 - 316.9811@0.99035114 0.99035114 (315.9738, 1818.32) 1 316.9811 316.9811@0.99035114 - 236.8857@1.0506337 1.0506337 (235.8782, 1148.395) 2 236.8857 236.8857@1.0506337 - 700.4539@1.0274227 1.0274227 (699.4466, 1689.12) 1 700.4539 700.4539@1.0274227 - 406.7365@1.0284245 1.0284245 (405.7292, 1244.41) 1 406.7365 406.7365@1.0284245 - 732.4481@1.0259725 1.0259725 (731.4369, 1261.24)(732.4372, 724.44)(733.4453, 950.76) 2 732.4481 732.4481@1.0259725 - 366.3495@1.0595739 1.0595739 (365.34155, 1230.3999) 2 366.3495 366.3495@1.0595739 - 548.929@1.0705073 1.0705073 (547.9218, 1620.52) 1 548.929 548.929@1.0705073 - 176.8648@1.0719995 1.0719995 (175.85735, 1372.115) 2 176.8648 176.8648@1.0719995 - 294.8907@1.0745152 1.0745152 (293.8835, 1120.58) 1 294.8907 294.8907@1.0745152 - 210.1605@1.0925959 1.0925959 (419.31488, 1948.935)(209.15407, 2702.1125) 4 210.1605 210.1605@1.0925959 - 618.2868@1.0783255 1.0783255 (617.2833, 2095.1074)(618.2783, 1056.4999)(619.283, 3196.8066)(620.2871, 1631.32)(621.2857, 4819.89) 4 618.2868 618.2868@1.0783255 - 370.2479@1.0805272 1.0805272 (369.2406, 4411.77)(370.2394, 1272.62) 1 370.2479 370.2479@1.0805272 - 624.31@1.0778266 1.0778266 (623.29803, 1918.1432)(624.3054, 835.06995)(625.30457, 1458.78) 3 624.31 624.31@1.0778266 - 464.1304@1.0855372 1.0855372 (463.1231, 1222.13) 1 464.1304 464.1304@1.0855372 - 372.2652@1.0825869 1.0825869 (371.2574, 3172.0576)(372.26068, 1048.39) 4 372.2652 372.2652@1.0825869 - 562.2554@1.0818235 1.0818235 (561.25385, 1872.4766)(562.25183, 840.2)(563.2575, 2275.39)(564.2629, 354.03)(565.26294, 1911.715)(543.249, 1229.51) 3 562.2554 562.2554@1.0818235 - 784.4028@1.0875412 1.0875412 (783.3955, 999.95) 1 784.4028 784.4028@1.0875412 - 436.1676@1.0885432 1.0885432 (471.1376, 7893.46)(472.1381, 2767.17)(473.1394, 7383.01)(474.1405, 2525.76)(475.1515, 2623.42)(435.1556, 1267.3) 1 436.1676 436.1676@1.0885432 - 670.4407@1.0876778 1.0876778 (669.4383, 2042.75)(670.4458, 1061.31)(671.4484, 1753.2367) 4 670.4407 670.4407@1.0876778 - 456.1474@1.0919354 1.0919354 (455.1387, 2842.1401) 2 456.1474 456.1474@1.0919354 - 504.1355@1.0919363 1.0919363 (503.12854, 3350.99)(504.12366, 1300.175)(505.1282, 5409.15)(506.1336, 1569.36) 2 504.1355 504.1355@1.0919363 - 368.1815@1.1474521 1.1474521 (367.17255, 2126.0051)(368.1793, 1341.43)(369.1681, 1441.99)(349.1632, 1844.04) 2 368.1815 368.1815@1.1474521 - 98.9951@1.1085835 1.1085835 (97.9878, 1718.23) 1 98.9951 98.9951@1.1085835 - 497.2268@1.1085835 1.1085835 (496.2195, 1693.99)(497.2319, 978.18)(498.2283, 12640.72) 1 497.2268 497.2268@1.1085835 - 500.2383@1.1095854 1.1095854 (499.231, 5648.96)(500.2314, 1734.74) 1 500.2383 500.2383@1.1095854 - 688.4534@1.1095854 1.1095854 (687.4461, 1417.24)(688.4484, 973.55) 1 688.4534 688.4534@1.1095854 - 346.191@1.1105614 1.1105614 (345.1812, 3045.0962)(346.18228, 1207.1266)(347.1907, 2824.85) 5 346.191 346.191@1.1105614 - 396.1678@1.1052912 1.1052912 (431.1331, 959.18)(395.15665, 3707.8398)(396.1525, 678.91003) 3 396.1678 396.1678@1.1052912 - 636.4292@1.1176016 1.1176016 (635.4219, 1270.56) 1 636.4292 636.4292@1.1176016 - 212.1044@1.185711 1.185711 (459.1787, 1420.17)(423.2014, 2751.17)(424.2108, 1124.85)(211.0973, 2082.6667) 3 212.1044 212.1044@1.185711 - 714.5124@1.1266198 1.1266198 (713.5051, 1256.11)(714.5184, 802.78) 1 714.5124 714.5124@1.1266198 - 561.0708@1.1266198 1.1266198 (560.0635, 1239.25) 1 561.0708 561.0708@1.1266198 - 510.1208@1.1276219 1.1276219 (509.1136, 1548.12)(510.1194, 933.57) 1 510.1208 510.1208@1.1276219 - 246.1258@1.1336341 1.1336341 (245.1186, 1924.49) 1 246.1258 246.1258@1.1336341 - 204.1144@1.1338485 1.1338485 (203.10718, 2993.37) 3 204.1144 204.1144@1.1338485 - 382.1136@1.1356381 1.1356381 (381.1064, 1135.48) 1 382.1136 382.1136@1.1356381 - 302.2247@1.1386442 1.1386442 (301.2174, 3476.7)(302.2197, 1061.2) 1 302.2247 302.2247@1.1386442 - 411.1908@1.1396463 1.1396463 (410.1836, 1593.57) 1 411.1908 411.1908@1.1396463 - 170.0584@1.1456586 1.1456586 (169.0511, 1493.39) 1 170.0584 170.0584@1.1456586 - 319.2226@1.1486647 1.1486647 (318.2153, 1951.04) 1 319.2226 319.2226@1.1486647 - 406.2468@1.1576831 1.1576831 (405.2396, 3462.04)(406.245, 1223.14) 1 406.2468 406.2468@1.1576831 - 202.0937@1.1626935 1.1626935 (403.1811, 2793.2)(404.1896, 1753.12)(201.085, 903.32) 1 202.0937 202.0937@1.1626935 - 466.1229@1.1667017 1.1667017 (465.1157, 2153.89)(466.116, 837.76)(467.1054, 2102.22)(468.1044, 797.95) 1 466.1229 466.1229@1.1667017 - 456.1449@1.1667017 1.1667017 (455.1376, 3228.3) 1 456.1449 456.1449@1.1667017 - 164.0832@1.1679865 1.1679865 (163.07605, 2921.4475)(164.07832, 924.3301) 4 164.0832 164.0832@1.1679865 - 369.2223@1.1411735 1.1411735 (368.21515, 1770.4) 2 369.2223 369.2223@1.1411735 - 297.2383@1.1697079 1.1697079 (296.231, 2274.58) 1 297.2383 297.2383@1.1697079 - 320.125@1.1757203 1.1757203 (319.1177, 1003.29) 1 320.125 320.125@1.1757203 - 436.1095@1.1761521 1.1761521 (435.1007, 1273.87) 2 436.1095 436.1095@1.1761521 - 128.988@1.1780322 1.1780322 (127.980804, 3747.215) 2 128.988 128.988@1.1780322 - 490.1424@1.1884974 1.1884974 (489.13635, 1390.1066)(490.13, 1003.995) 3 490.1424 490.1424@1.1884974 - 453.1997@1.1907775 1.1907775 (452.19232, 2418.3901) 2 453.1997 453.1997@1.1907775 - 464.1347@1.194438 1.194438 (499.1003, 970.57)(463.1312, 1886.4375)(464.12677, 884.77)(465.13403, 1855.4851) 4 464.1347 464.1347@1.194438 - 520.1259@1.1957618 1.1957618 (519.1186, 2014.13)(520.1279, 1045.07)(521.1273, 1607.87) 1 520.1259 520.1259@1.1957618 - 440.2051@1.2621535 1.2621535 (439.19788, 3091.7651)(440.2108, 1284.68)(441.2111, 1535.02) 2 440.2051 440.2051@1.2621535 - 218.1665@1.19977 1.19977 (217.1592, 868.35) 1 218.1665 218.1665@1.19977 - 308.1257@1.1938341 1.1938341 (307.11838, 2814.6372)(308.12393, 1247.9166)(289.10748, 1142.94) 7 308.1257 308.1257@1.1938341 - 439.2194@1.2067847 1.2067847 (438.2122, 2517.06) 1 439.2194 439.2194@1.2067847 - 316.2596@1.2087889 1.2087889 (315.2523, 1251.89) 1 316.2596 316.2596@1.2087889 - 318.2185@1.1604923 1.1604923 (317.2105, 2241.625)(318.2154, 1048.265) 6 318.2185 318.2185@1.1604923 - 203.1237@1.2117951 1.2117951 (202.1164, 1918.2) 1 203.1237 203.1237@1.2117951 - 306.1464@1.1631056 1.1631056 (341.1193, 1007.66)(305.13986, 2253.5)(287.1268, 1740.4) 2 306.1464 306.1464@1.1631056 - 281.0728@1.2215244 1.2215244 (280.06528, 2878.1165)(281.06665, 1707.9951)(282.0612, 1046.03) 3 281.0728 281.0728@1.2215244 - 491.2474@1.2348434 1.2348434 (490.2401, 1288.62) 1 491.2474 491.2474@1.2348434 - 166.0992@1.2116455 1.2116455 (331.19055, 3819.365)(332.19324, 1093.4299)(165.09135, 1133.545) 2 166.0992 166.0992@1.2116455 - 152.0834@1.2518792 1.2518792 (151.0762, 1211.51)(133.0656, 1014.72) 1 152.0834 152.0834@1.2518792 - 426.1732@1.2518792 1.2518792 (425.1659, 1613.07)(426.1687, 921.53) 1 426.1732 426.1732@1.2518792 - 504.1347@1.2528814 1.2528814 (503.1274, 1266.17) 1 504.1347 504.1347@1.2528814 - 483.2674@1.2535365 1.2535365 (482.26086, 2121.6433)(483.26605, 1083.14)(464.2491, 965.66) 3 483.2674 483.2674@1.2535365 - 196.1452@1.2568898 1.2568898 (427.258, 2128.01)(195.1395, 830.54) 1 196.1452 196.1452@1.2568898 - 761.5266@1.2568232 1.2568232 (760.5191, 2189.57)(761.5228, 1379.0024)(762.5333, 7015.94)(763.537, 3436.9001)(764.5482, 9040.545) 6 761.5266 761.5266@1.2568232 - 423.9508@1.2588941 1.2588941 (422.9435, 1219.88) 1 423.9508 423.9508@1.2588941 - 428.1958@1.2570386 1.2570386 (427.1886, 2674.4849)(428.1935, 1458.78)(429.19586, 1769.135) 2 428.1958 428.1958@1.2570386 - 459.8179@1.2598962 1.2598962 (458.8106, 1329.92) 1 459.8179 459.8179@1.2598962 - 128.0835@1.2234327 1.2234327 (255.15999, 2762.2864)(256.16254, 757.155)(127.075966, 1924.8966) 3 128.0835 128.0835@1.2234327 - 682.4614@1.3290439 1.3290439 (681.4541, 1095.11) 1 682.4614 682.4614@1.3290439 - 366.2137@1.3530957 1.3530957 (365.2065, 3942.17)(366.2107, 1173.53)(367.2117, 1930.09) 1 366.2137 366.2137@1.3530957 - 264.0576@1.3571044 1.3571044 (263.0504, 1983.72) 1 264.0576 264.0576@1.3571044 - 286.1405@1.3655541 1.3655541 (285.13385, 1312.65) 2 286.1405 286.1405@1.3655541 - 282.1442@1.3841631 1.3841631 (281.1369, 789.93) 1 282.1442 282.1442@1.3841631 - 145.0526@1.3942935 1.3942935 (144.04535, 2368.5352) 2 145.0526 145.0526@1.3942935 - 195.0205@1.40554 1.40554 (194.01315, 1731.69)(195.0066, 792.64) 2 195.0205 195.0205@1.40554 - 272.2351@1.4686708 1.4686708 (271.22754, 2246.83)(272.2309, 1053.635) 3 272.2351 272.2351@1.4686708 - 527.7452@1.4541526 1.4541526 (526.7383, 3293.701) 8 527.7452 527.7452@1.4541526 - 850.1029@1.4620304 1.4620304 (849.09766, 1349.5) 2 850.1029 850.1029@1.4620304 - 852.1067@1.4610027 1.4610027 (851.1016, 2155.3726)(852.104, 762.34)(853.10156, 1806.0533)(854.1045, 818.435)(855.1032, 883.8) 4 852.1067 852.1067@1.4610027 - 340.2598@1.4643729 1.4643729 (339.25244, 1370.03) 2 340.2598 340.2598@1.4643729 - 394.2714@1.4991745 1.4991745 (393.2638, 3030.0898)(394.26663, 1140.7167) 4 394.2714 394.2714@1.4991745 - 218.0938@1.5775908 1.5775908 (217.0865, 4156.1) 1 218.0938 218.0938@1.5775908 - 404.0336@1.5835142 1.5835142 (403.0262, 1662.89) 3 404.0336 404.0336@1.5835142 - 221.069@1.5919366 1.5919366 (220.06146, 4194.56)(221.0586, 465.33) 2 221.069 221.069@1.5919366 - 251.0262@1.6156762 1.6156762 (250.0189, 1410.24) 1 251.0262 251.0262@1.6156762 - 304.1348@1.6216896 1.6216896 (303.1275, 2091.46) 1 304.1348 304.1348@1.6216896 - 531.2117@1.6697975 1.6697975 (530.2044, 1500.26) 1 531.2117 531.2117@1.6697975 - 277.0956@1.8868134 1.8868134 (276.08804, 2497.386)(277.09155, 847.33) 5 277.0956 277.0956@1.8868134 - 498.2504@1.9023187 1.9023187 (497.2431, 3574.11)(498.2453, 1146.44) 1 498.2504 498.2504@1.9023187 - 476.2746@1.905851 1.905851 (475.26718, 2904.7031)(476.26865, 1274.205) 3 476.2746 476.2746@1.905851 - 360.949@2.0225842 2.0225842 (359.9417, 1123.13) 1 360.949 360.949@2.0225842 - 172.11@2.044632 2.044632 (171.1027, 1733.43) 1 172.11 172.11@2.044632 - 131.0245@2.0776873 2.0776873 (130.01736, 2965.9626) 4 131.0245 131.0245@2.0776873 - 301.0973@2.1187923 2.1187923 (300.0901, 1681.24) 1 301.0973 301.0973@2.1187923 - 308.0596@2.1197944 2.1197944 (307.0524, 1176.16) 1 308.0596 308.0596@2.1197944 - 466.3124@2.1197944 2.1197944 (465.3051, 1571.79) 1 466.3124 466.3124@2.1197944 - 193.0094@2.1200695 2.1200695 (192.00215, 2429.33) 2 193.0094 193.0094@2.1200695 - 228.0985@2.1217988 2.1217988 (455.191, 1163.0)(227.09, 1222.7) 1 228.0985 228.0985@2.1217988 - 316.1863@2.1230166 2.1230166 (315.17972, 1579.9199) 3 316.1863 316.1863@2.1230166 - 175.9955@2.1217988 2.1217988 (174.9882, 1500.2) 1 175.9955 175.9955@2.1217988 - 181.0404@2.1173685 2.1173685 (180.03328, 6960.0576)(181.0403, 1051.8075)(182.03242, 8411.62)(183.0331, 0.0)(184.0323, 526.51) 9 181.0404 181.0404@2.1173685 - 252.0984@2.1217988 2.1217988 (503.1853, 584.41)(251.0916, 1399.32) 1 252.0984 252.0984@2.1217988 - 208.0196@2.1203153 2.1203153 (207.01324, 2437.975)(208.02295, 890.155) 2 208.0196 208.0196@2.1203153 - 300.0149@2.123803 2.123803 (299.0076, 1879.9) 1 300.0149 300.0149@2.123803 - 165.0431@2.1201048 2.1201048 (164.0354, 1470.755)(146.0257, 2432.94)(147.0353, 728.67) 2 165.0431 165.0431@2.1201048 - 88.0526@2.1203914 2.1203914 (123.021255, 1047.825)(87.04535, 1263.16) 2 88.0526 88.0526@2.1203914 - 329.1912@2.1248052 2.1248052 (328.184, 2275.9) 1 329.1912 329.1912@2.1248052 - 380.221@2.1258073 2.1258073 (379.2137, 982.6) 1 380.221 380.221@2.1258073 - 272.2339@2.1252146 2.1252146 (271.22714, 1266.07) 2 272.2339 272.2339@2.1252146 - 288.1577@2.1278117 2.1278117 (287.1504, 1140.36) 1 288.1577 288.1577@2.1278117 - 160.0631@2.1278117 2.1278117 (319.1203, 3342.31)(159.0553, 2655.39) 1 160.0631 160.0631@2.1278117 - 357.0759@2.1348267 2.1348267 (356.0686, 1129.78) 1 357.0759 357.0759@2.1348267 - 229.1674@2.1403594 2.1403594 (228.16037, 1459.5375) 4 229.1674 229.1674@2.1403594 - 202.1203@2.140109 2.140109 (201.11319, 1416.4) 2 202.1203 202.1203@2.140109 - 326.9229@2.15988 2.15988 (325.9156, 1179.51) 1 326.9229 326.9229@2.15988 - 372.0162@2.1469324 2.1469324 (371.00876, 2800.305)(372.0055, 696.58)(372.9968, 709.94) 2 372.0162 372.0162@2.1469324 - 456.1218@2.166895 2.166895 (455.1146, 935.17) 1 456.1218 456.1218@2.166895 - 291.1205@2.1779182 2.1779182 (290.1132, 1762.01) 1 291.1205 291.1205@2.1779182 - 177.8649@2.2109876 2.2109876 (176.8577, 1392.25) 1 177.8649 177.8649@2.2109876 - 260.0177@2.2520728 2.2520728 (259.0104, 2387.52) 1 260.0177 260.0177@2.2520728 - 177.8654@2.2600894 2.2600894 (176.8581, 1334.26) 1 177.8654 177.8654@2.2600894 - 263.0147@2.2650995 2.2650995 (262.0074, 2196.57) 1 263.0147 263.0147@2.2650995 - 282.0195@2.271112 2.271112 (281.0106, 1422.36)(263.0028, 3515.96) 1 282.0195 282.0195@2.271112 - 264.0105@2.3021753 2.3021753 (263.0032, 4720.32) 1 264.0105 264.0105@2.3021753 - 398.9574@2.3322358 2.3322358 (397.9501, 823.16) 1 398.9574 398.9574@2.3322358 - 179.9562@2.3743193 2.3743193 (178.9489, 1360.05) 1 179.9562 179.9562@2.3743193 - 254.067@2.3923547 2.3923547 (253.0598, 1855.61) 1 254.067 254.067@2.3923547 - 306.0187@2.403376 2.403376 (305.0114, 1753.93) 1 306.0187 306.0187@2.403376 - 310.034@2.5523992 2.5523992 (309.0267, 1507.26)(291.0161, 1485.015) 5 310.034 310.034@2.5523992 - 255.0874@2.5456429 2.5456429 (254.0801, 1390.25) 1 255.0874 255.0874@2.5456429 - 948.0165@2.614756 2.614756 (947.0084, 710.655)(948.005, 651.24) 2 948.0165 948.0165@2.614756 - 259.0549@2.5857146 2.5857146 (258.0476, 4904.96) 1 259.0549 259.0549@2.5857146 - 299.9973@2.6306741 2.6306741 (298.9899, 1189.815) 2 299.9973 299.9973@2.6306741 - 322.01@2.7169354 2.7169354 (321.0028, 2432.33)(322.0064, 539.21) 1 322.01 322.01@2.7169354 - 343.2714@2.7169354 2.7169354 (342.2641, 1198.06) 1 343.2714 343.2714@2.7169354 - 550.2584@2.7389703 2.7389703 (549.2511, 1813.53) 1 550.2584 550.2584@2.7389703 - 842.3577@2.7449799 2.7449799 (841.3504, 1048.12) 1 842.3577 842.3577@2.7449799 - 549.1789@2.7580001 2.7580001 (548.1716, 2244.78)(549.1738, 909.91) 1 549.1789 549.1789@2.7580001 - 306.9257@2.7630079 2.7630079 (305.9185, 4445.01) 1 306.9257 306.9257@2.7630079 - 490.0088@2.85915 2.85915 (489.0015, 881.53) 1 490.0088 490.0088@2.85915 - 58.0418@2.9041386 2.9041386 (57.0344, 1550.145) 4 58.0418 58.0418@2.9041386 - 506.2544@2.9452655 2.9452655 (505.2471, 2403.98)(506.252, 780.19) 1 506.2544 506.2544@2.9452655 - 285.0793@3.0894325 3.0894325 (284.072, 1712.59) 1 285.0793 285.0793@3.0894325 - 383.9973@3.0905676 3.0905676 (382.9901, 2238.6282) 6 383.9973 383.9973@3.0905676 - 269.0836@3.1785173 3.1785173 (268.0763, 1042.86) 1 269.0836 269.0836@3.1785173 - 89.0478@3.594702 3.594702 (88.0405, 3287.81) 1 89.0478 89.0478@3.594702 - 319.1164@3.695687 3.695687 (318.1091, 1844.74) 1 319.1164 319.1164@3.695687 - 260.1489@4.1273136 4.1273136 (259.1416, 1713.16) 1 260.1489 260.1489@4.1273136 - 918.5443@4.60081 4.60081 (917.5377, 2678.4358)(918.542, 1421.0385)(919.54565, 677.49) 7 918.5443 918.5443@4.60081 - 633.8762@4.6043363 4.6043363 (632.86774, 1866.8826) 4 633.8762 633.8762@4.6043363 - 680.9099@4.626198 4.626198 (679.9006, 1357.1875) 4 680.9099 680.9099@4.626198 - 206.0519@4.8084965 4.8084965 (205.0446, 2898.19) 1 206.0519 206.0519@4.8084965 - 324.0791@4.809493 4.809493 (323.0718, 1844.16) 1 324.0791 324.0791@4.809493 - 768.5486@4.8174615 4.8174615 (767.5414, 1675.61)(768.547, 691.13) 1 768.5486 768.5486@4.8174615 - 875.561@5.4172997 5.4172997 (874.5537, 1110.36) 1 875.561 875.561@5.4172997 - 833.5421@5.4408364 5.4408364 (832.534, 3059.0266)(833.5366, 1533.5751) 6 833.5421 833.5421@5.4408364 - 841.5602@5.4842477 5.4842477 (840.5594, 1955.6699)(841.5643, 1143.61)(842.5547, 6328.8)(843.5581, 3127.52)(844.5693, 9394.28) 3 841.5602 841.5602@5.4842477 - 875.5517@5.501782 5.501782 (874.5459, 1553.6299)(875.5477, 953.71) 3 875.5517 875.5517@5.501782 - 846.5799@5.5105276 5.5105276 (845.57214, 2773.505) 4 846.5799 846.5799@5.5105276 - 388.1212@5.540835 5.540835 (387.114, 1891.835) 2 388.1212 388.1212@5.540835 - 557.2747@5.6175385 5.6175385 (556.2675, 1163.9701)(557.269, 719.87) 3 557.2747 557.2747@5.6175385 - 705.247@5.6534357 5.6534357 (704.2396, 1217.65) 2 705.247 705.247@5.6534357 - 1008.5329@5.659973 5.659973 (1007.52466, 1852.5468)(1008.53467, 1476.38)(1009.5402, 753.37) 3 1008.5329 1008.5329@5.659973 - 874.5719@5.7061706 5.7061706 (873.5647, 1975.35) 1 874.5719 874.5719@5.7061706 - 749.2357@5.709146 5.709146 (748.2284, 1466.93) 1 749.2357 749.2357@5.709146 - 557.2748@5.7544327 5.7544327 (556.2679, 2092.8435)(557.2717, 911.61)(538.2567, 3490.41)(539.2622, 1075.08) 3 557.2748 557.2748@5.7544327 - 533.2747@5.697025 5.697025 (532.26685, 2420.7625)(533.27124, 841.42004) 4 533.2747 533.2747@5.697025 - 864.5914@5.736918 5.736918 (863.5842, 1061.53) 1 864.5914 864.5914@5.736918 - 1315.0995@5.823184 5.823184 (1314.0922, 1513.98) 1 1315.0995 1315.0995@5.823184 - 555.2587@5.8259807 5.8259807 (554.2523, 1112.53) 2 555.2587 555.2587@5.8259807 - 877.5652@5.8281403 5.8281403 (876.558, 2640.79)(877.562, 1027.74) 1 877.5652 877.5652@5.8281403 - 1168.2982@5.84379 5.84379 (1167.2898, 1413.65) 2 1168.2982 1168.2982@5.84379 - 1270.1127@5.850125 5.850125 (1269.1053, 1145.6234) 3 1270.1127 1270.1127@5.850125 - 1519.0624@5.8529215 5.8529215 (1518.0552, 1424.19) 1 1519.0624 1519.0624@5.8529215 - 875.549@5.8371773 5.8371773 (910.5282, 628.72)(911.5371, 533.38)(912.5255, 1815.13)(874.5428, 3113.2832)(875.5435, 1535.3068)(876.5559, 2437.0325)(877.5576, 1569.64) 6 875.549 875.549@5.8371773 - 515.2639@5.861797 5.861797 (514.25665, 2514.8066)(515.2597, 810.82) 3 515.2639 515.2639@5.861797 - 902.8532@5.8432198 5.8432198 (901.84717, 1649.5734) 3 902.8532 902.8532@5.8432198 - 900.5701@5.869771 5.869771 (899.5628, 1519.98) 1 900.5701 900.5701@5.869771 - 551.7742@5.922291 5.922291 (550.7669, 946.08) 1 551.7742 551.7742@5.922291 - 1037.5669@5.925263 5.925263 (1036.5596, 1161.36) 1 1037.5669 1037.5669@5.925263 - 547.253@5.972814 5.972814 (546.2457, 1641.89) 1 547.253 547.253@5.972814 - 262.1027@5.9738045 5.9738045 (261.0954, 3280.84)(262.1065, 889.59) 1 262.1027 262.1027@5.9738045 - 589.2645@5.9738045 5.9738045 (588.2572, 1375.03) 1 589.2645 589.2645@5.9738045 - 571.2554@5.923591 5.923591 (570.24756, 1650.89)(571.2512, 866.73)(572.2624, 1715.8) 2 571.2554 571.2554@5.923591 - 165.0789@6.0302305 6.0302305 (164.07155, 2099.685) 2 165.0789 165.0789@6.0302305 - 607.0056@6.1271777 6.1271777 (605.9989, 1366.89)(587.9903, 1239.16) 5 607.0056 607.0056@6.1271777 - 469.9022@6.215322 6.215322 (468.8949, 1274.41) 1 469.9022 469.9022@6.215322 - 877.5659@6.3661585 6.3661585 (876.5592, 1372.4299)(877.5626, 1078.0) 2 877.5659 877.5659@6.3661585 - 639.3737@6.483158 6.483158 (638.3664, 6286.82)(639.3707, 3025.78) 1 639.3737 639.3737@6.483158 - 565.3373@6.547333 6.547333 (564.33, 1420.26) 1 565.3373 565.3373@6.547333 - 597.3998@6.6945324 6.6945324 (596.39246, 12012.734)(597.3955, 4244.19)(598.3973, 834.3) 2 597.3998 597.3998@6.6945324 - 565.3377@6.709821 6.709821 (564.33014, 125916.04)(565.3333, 38699.62) 3 565.3377 565.3377@6.709821 - 231.0718@6.733814 6.733814 (230.0653, 1525.6499) 2 231.0718 231.0718@6.733814 - 1297.6941@6.7465982 6.7465982 (1296.6868, 948.92) 1 1297.6941 1297.6941@6.7465982 - 645.3271@6.760736 6.760736 (644.31934, 2282.16)(645.3231, 993.675) 4 645.3271 645.3271@6.760736 - 1108.6693@6.7702556 6.7702556 (1107.662, 994.71) 1 1108.6693 1108.6693@6.7702556 - 1058.6506@6.8330097 6.8330097 (1057.6433, 843.76)(1058.6476, 661.4) 2 1058.6506 1058.6506@6.8330097 - 232.0664@6.8402205 6.8402205 (231.0592, 1596.12) 1 232.0664 232.0664@6.8402205 - 566.3399@6.8806076 6.8806076 (565.3326, 1357.14)(566.3431, 1011.89) 1 566.3399 566.3399@6.8806076 - 519.2946@6.8806076 6.8806076 (518.2874, 2435.09)(519.2929, 1061.62) 1 519.2946 519.2946@6.8806076 - 629.3306@6.893992 6.893992 (664.30664, 3995.8599)(665.31055, 1247.79)(628.3236, 1550.3318)(629.3273, 1413.11) 5 629.3306 629.3306@6.893992 - 581.3318@6.989749 6.989749 (580.3246, 5005.025)(581.32715, 1606.1951) 2 581.3318 581.3318@6.989749 - 629.331@6.9869394 6.9869394 (628.3237, 2414.57)(629.327, 1159.61) 1 629.331 629.331@6.9869394 - 717.3059@7.054221 7.054221 (716.2992, 1212.15) 2 717.3059 717.3059@7.054221 - 605.3316@7.07781 7.07781 (604.32477, 2264.0732)(605.32947, 835.8) 3 605.3316 605.3316@7.07781 - 741.417@7.519331 7.519331 (740.4097, 1111.42) 1 741.417 741.417@7.519331 - 507.2228@7.536975 7.536975 (506.2155, 800.24) 1 507.2228 507.2228@7.536975 - 371.0957@9.106353 9.106353 (370.08878, 1164.2933) 3 371.0957 371.0957@9.106353 - 1041.0455@11.802622 11.802622 (1040.0378, 30227.18)(1041.0406, 8302.09)(1042.0438, 2147.17) 2 1041.0455 1041.0455@11.802622 - 874.9806@11.79941 11.79941 (873.9733, 1362.8) 1 874.9806 874.9806@11.79941 - 117.9356@12.897297 12.897297 (116.9283, 732.3) 1 117.9356 117.9356@12.897297 - 258.8268@0.67884123 0.67884123 (257.81946, 14439.811)(258.81955, 1266.1)(259.81647, 4835.2) 2 258.8268 258.8268@0.67884123 - 283.9476@0.7640827 0.7640827 (282.94025, 1799.565) 2 283.9476 283.9476@0.7640827 - 227.0624@0.766426 0.766426 (226.0551, 1342.45) 1 227.0624 227.0624@0.766426 - 937.1723@0.7724308 0.7724308 (936.165, 2321.74)(937.1689, 1022.54) 1 937.1723 937.1723@0.7724308 - 267.9705@0.7724308 0.7724308 (266.9632, 2251.86) 1 267.9705 267.9705@0.7724308 - 82.9612@0.792953 0.792953 (81.95357, 1829.8002) 3 82.9612 82.9612@0.792953 - 203.0255@0.79544216 0.79544216 (202.01834, 3195.645) 2 203.0255 203.0255@0.79544216 - 492.3414@0.81895494 0.81895494 (491.33636, 1374.4099)(492.3411, 521.68) 2 492.3414 492.3414@0.81895494 - 466.1667@0.86159396 0.86159396 (465.15933, 3824.6565)(466.16226, 1283.4899)(467.17273, 1169.77) 6 466.1667 466.1667@0.86159396 - 364.2285@0.86277854 0.86277854 (363.22064, 3131.6382)(364.2237, 1047.45) 5 364.2285 364.2285@0.86277854 - 222.0923@0.86256826 0.86256826 (443.17728, 4890.485)(444.18054, 1207.42)(221.08542, 2774.8225) 4 222.0923 222.0923@0.86256826 - 242.0587@0.879892 0.879892 (241.05176, 4226.24) 2 242.0587 242.0587@0.879892 - 196.9603@0.9515811 0.9515811 (195.9531, 1158.32) 1 196.9603 196.9603@0.9515811 - 418.2175@0.9665946 0.9665946 (417.2102, 8557.15)(418.2129, 2431.91) 1 418.2175 418.2175@0.9665946 - 368.2377@0.9695972 0.9695972 (367.2305, 3662.86)(368.2355, 1632.0) 1 368.2377 368.2377@0.9695972 - 322.1434@0.97660357 0.97660357 (321.1361, 1607.58) 1 322.1434 322.1434@0.97660357 - 208.0196@0.9966218 0.9966218 (207.0123, 4941.0)(208.02, 631.12)(209.0104, 488.32) 1 208.0196 208.0196@0.9966218 - 624.3519@1.0026273 1.0026273 (623.3446, 2418.92)(624.3472, 941.11) 1 624.3519 624.3519@1.0026273 - 916.1401@1.0186421 1.0186421 (915.1328, 2659.04)(916.1308, 1365.83) 1 916.1401 916.1401@1.0186421 - 200.0165@1.0196431 1.0196431 (199.0092, 1159.57) 1 200.0165 200.0165@1.0196431 - 164.8645@1.0286514 1.0286514 (163.8572, 2409.61)(164.852, 587.06)(165.8549, 2571.16) 1 164.8645 164.8645@1.0286514 - 392.2586@1.0316541 1.0316541 (391.2513, 1766.12)(392.2565, 701.35) 1 392.2586 392.2586@1.0316541 - 284.1445@1.0366588 1.0366588 (283.1372, 6499.48)(284.1411, 990.0)(285.1354, 575.48) 1 284.1445 284.1445@1.0366588 - 270.1292@1.049671 1.049671 (269.1219, 10648.06)(270.126, 2382.6)(271.1203, 690.9) 1 270.1292 270.1292@1.049671 - 530.2731@1.0676881 1.0676881 (529.2658, 3597.53)(530.2722, 1802.83)(531.2654, 5004.17)(532.2694, 1798.62)(533.2674, 4475.37)(534.2731, 1318.74) 1 530.2731 530.2731@1.0676881 - 458.3027@1.0736938 1.0736938 (457.2954, 1790.58)(458.3028, 653.8) 1 458.3027 458.3027@1.0736938 - 491.0581@1.0746948 1.0746948 (490.0508, 1609.76) 1 491.0581 491.0581@1.0746948 - 212.1772@1.0792227 1.0792227 (459.3247, 1458.34)(423.34708, 1913.0566)(424.3503, 893.66003)(211.17027, 969.48) 3 212.1772 212.1772@1.0792227 - 560.3049@1.0756958 1.0756958 (559.2976, 3712.83)(560.3072, 1668.72)(561.2942, 4052.14) 1 560.3049 560.3049@1.0756958 - 542.3829@1.0776976 1.0776976 (541.3756, 1957.84)(542.377, 685.64) 1 542.3829 542.3829@1.0776976 - 200.1771@1.0796995 1.0796995 (199.1698, 1185.0) 1 200.1771 200.1771@1.0796995 - 536.264@1.0807005 1.0807005 (535.2568, 1918.78)(536.2657, 944.41)(537.2459, 1977.41) 1 536.264 536.264@1.0807005 - 634.2898@1.0827024 1.0827024 (633.2825, 1461.92)(634.2812, 809.54)(635.2887, 1645.66) 1 634.2898 634.2898@1.0827024 - 654.2976@1.0827024 1.0827024 (653.2903, 1242.11)(654.2899, 877.02)(655.3027, 1062.95) 1 654.2976 654.2976@1.0827024 - 313.3008@1.0827024 1.0827024 (312.2936, 1398.28) 1 313.3008 313.3008@1.0827024 - 572.2521@1.0789342 1.0789342 (571.24115, 1421.7949)(572.2544, 800.725) 2 572.2521 572.2521@1.0789342 - 242.2238@1.0837033 1.0837033 (241.2165, 918.66) 1 242.2238 242.2238@1.0837033 - 470.1746@1.0857053 1.0857053 (469.1661, 1658.14)(451.1572, 2597.91) 1 470.1746 470.1746@1.0857053 - 201.1082@1.0967158 1.0967158 (401.2055, 1271.03)(200.1024, 1111.29) 1 201.1082 201.1082@1.0967158 - 322.2135@1.110375 1.110375 (643.4182, 2402.0134)(644.41565, 802.48)(321.20685, 1984.935)(303.1954, 1283.44) 4 322.2135 322.2135@1.110375 - 657.4536@1.1017207 1.1017207 (656.4463, 3087.23) 1 657.4536 657.4536@1.1017207 - 467.1337@1.1064839 1.1064839 (466.12668, 2504.433)(467.1276, 1294.4517)(468.12473, 2596.445)(469.1246, 1307.53)(470.1331, 920.33)(448.12, 1740.96) 9 467.1337 467.1337@1.1064839 - 266.1863@1.1057247 1.1057247 (265.1791, 5476.18)(266.183, 1188.26) 1 266.1863 266.1863@1.1057247 - 784.5545@1.1067256 1.1067256 (783.5473, 870.42)(784.5559, 588.47) 1 784.5545 784.5545@1.1067256 - 220.0317@1.1087276 1.1087276 (219.0244, 1849.02) 1 220.0317 220.0317@1.1087276 - 249.0879@1.1107295 1.1107295 (248.0806, 3730.68) 1 249.0879 249.0879@1.1107295 - 256.167@1.1646923 1.1646923 (511.3229, 1153.75)(255.15947, 1909.7281) 5 256.167 256.167@1.1646923 - 686.422@1.113498 1.113498 (685.4173, 1803.616)(686.4201, 937.0424)(687.43286, 2628.9167)(688.4347, 1331.02) 5 686.422 686.422@1.113498 - 358.2712@1.1197382 1.1197382 (715.5333, 726.92)(357.2666, 701.12)(339.2532, 7596.42)(340.2564, 1923.8) 1 358.2712 358.2712@1.1197382 - 250.0781@1.1207392 1.1207392 (249.0708, 3878.75)(250.0738, 1538.76)(251.0597, 3142.85)(252.0683, 559.52)(253.0725, 532.63) 1 250.0781 250.0781@1.1207392 - 554.416@1.1215255 1.1215255 (553.4091, 827.30005)(535.3989, 3370.1602)(536.40265, 1345.72) 2 554.416 554.416@1.1215255 - 552.4017@1.1247431 1.1247431 (551.3955, 1631.02)(533.3824, 1473.29) 1 552.4017 552.4017@1.1247431 - 606.2951@1.0918624 1.0918624 (605.2879, 2583.5276)(606.2972, 1249.6433)(607.3001, 2002.4933) 4 606.2951 606.2951@1.0918624 - 252.0993@1.1544698 1.1544698 (251.092, 1934.09)(252.092, 542.91) 3 252.0993 252.0993@1.1544698 - 493.1158@1.1279378 1.1279378 (492.1089, 4448.435)(493.1175, 3047.74)(494.1087, 2734.91) 2 493.1158 493.1158@1.1279378 - 396.0776@1.130749 1.130749 (395.0704, 1590.93)(396.0707, 766.92)(397.0709, 1583.21) 1 396.0776 396.0776@1.130749 - 236.1758@1.1292465 1.1292465 (235.1684, 1406.31) 2 236.1758 236.1758@1.1292465 - 498.1746@1.1985189 1.1985189 (497.16675, 4030.93)(498.1688, 2216.83)(499.1697, 1696.17) 2 498.1746 498.1746@1.1985189 - 312.1057@1.1485456 1.1485456 (311.09985, 3904.165)(312.09888, 936.145) 2 312.1057 312.1057@1.1485456 - 482.138@1.1445805 1.1445805 (517.1014, 591.16)(481.12906, 2911.56)(482.12634, 1145.1475)(463.12512, 1776.5701) 5 482.138 482.138@1.1445805 - 664.4769@1.1547729 1.1547729 (663.4696, 1239.37)(664.4776, 732.12) 1 664.4769 664.4769@1.1547729 - 425.2256@1.1580522 1.1580522 (424.21735, 2345.065) 2 425.2256 425.2256@1.1580522 - 646.5132@1.1746916 1.1746916 (681.4737, 1469.78)(645.5059, 5451.19)(646.5116, 2246.362)(647.5153, 784.21) 6 646.5132 646.5132@1.1746916 - 367.2061@1.1750684 1.1750684 (402.1739, 1162.62)(366.19955, 1907.72) 2 367.2061 367.2061@1.1750684 - 283.1479@1.1787968 1.1787968 (282.1406, 1031.35) 1 283.1479 283.1479@1.1787968 - 410.1501@1.1826029 1.1826029 (445.1243, 774.26)(409.14307, 4006.8198)(410.1506, 1113.33) 2 410.1501 410.1501@1.1826029 - 398.1949@1.1480546 1.1480546 (397.18372, 2057.2651)(398.17853, 811.475)(399.1705, 2957.72) 2 398.1949 398.1949@1.1480546 - 696.4447@1.1908089 1.1908089 (695.4374, 1644.93)(696.4405, 685.47)(697.446, 712.59) 1 696.4447 696.4447@1.1908089 - 451.167@1.1938119 1.1938119 (450.1597, 941.63) 1 451.167 451.167@1.1938119 - 395.237@1.1938119 1.1938119 (430.2065, 4189.23)(431.2188, 1613.46)(394.229, 1108.86) 1 395.237 395.237@1.1938119 - 176.1199@1.192992 1.192992 (175.1128, 2638.155) 2 176.1199 176.1199@1.192992 - 264.1014@1.2240952 1.2240952 (263.09335, 1474.4651)(264.0972, 620.8) 2 264.1014 264.1014@1.2240952 - 676.4916@1.199818 1.199818 (675.4844, 1728.36)(676.4839, 892.55) 1 676.4916 676.4916@1.199818 - 251.1527@1.2017493 1.2017493 (250.14551, 2033.7001) 2 251.1527 251.1527@1.2017493 - 229.1389@1.2348539 1.2348539 (228.1317, 1469.92) 1 229.1389 229.1389@1.2348539 - 447.3356@1.2415612 1.2415612 (446.32977, 1165.5249) 2 447.3356 447.3356@1.2415612 - 102.0317@1.2478902 1.2478902 (101.0242, 2423.32) 2 102.0317 102.0317@1.2478902 - 518.3236@1.2488247 1.2488247 (517.3164, 1980.6866)(518.3179, 967.725)(519.3228, 742.42) 3 518.3236 518.3236@1.2488247 - 388.2479@1.2488683 1.2488683 (387.2407, 2847.68) 1 388.2479 388.2479@1.2488683 - 312.1214@1.2058308 1.2058308 (311.1124, 1590.25)(312.1168, 702.94)(293.1058, 1895.36) 2 312.1214 312.1214@1.2058308 - 524.1644@1.2538736 1.2538736 (523.1568, 1254.89)(505.1468, 1888.33)(506.1539, 889.04)(507.159, 1458.86) 1 524.1644 524.1644@1.2538736 - 751.5076@1.2568767 1.2568767 (750.5003, 1338.38)(751.5028, 1317.69) 1 751.5076 751.5076@1.2568767 - 398.1922@1.2688892 1.2688892 (397.1849, 3314.31)(398.1879, 1059.65) 1 398.1922 398.1922@1.2688892 - 187.0532@1.2748955 1.2748955 (186.0459, 12967.82) 1 187.0532 187.0532@1.2748955 - 188.0494@1.2757777 1.2757777 (187.04237, 24394.14)(188.04317, 2518.0767)(189.0487, 1407.05) 3 188.0494 188.0494@1.2757777 - 522.3184@1.2778667 1.2778667 (521.31244, 1469.7999)(522.3157, 974.81) 3 522.3184 522.3184@1.2778667 - 220.8528@1.2809018 1.2809018 (255.8222, 9155.95)(256.8222, 747.79)(257.8193, 9227.42)(258.8191, 650.85)(259.8161, 3145.43)(219.8458, 3371.15) 1 220.8528 220.8528@1.2809018 - 97.0529@1.3519313 1.3519313 (96.045654, 1765.7251) 2 97.0529 97.0529@1.3519313 - 164.1203@1.3431377 1.3431377 (163.1129, 1426.165) 2 164.1203 164.1203@1.3431377 - 395.2373@1.3980277 1.3980277 (394.23, 946.16)(395.2451, 249.6) 1 395.2373 395.2373@1.3980277 - 388.2452@1.410041 1.410041 (387.2372, 844.63)(369.2274, 5545.39)(370.2314, 1594.82) 1 388.2452 388.2452@1.410041 - 907.9478@1.4220542 1.4220542 (906.9405, 2802.79)(907.9447, 521.84)(908.9364, 1160.1) 1 907.9478 907.9478@1.4220542 - 420.1942@1.4340675 1.4340675 (419.1834, 941.62)(401.178, 1625.83) 1 420.1942 420.1942@1.4340675 - 172.0733@1.4560921 1.4560921 (343.1394, 4194.83)(344.143, 1216.36)(171.0659, 1812.75) 1 172.0733 172.0733@1.4560921 - 240.1349@1.4931338 1.4931338 (239.1276, 1364.8) 1 240.1349 240.1349@1.4931338 - 257.1624@1.5618206 1.5618206 (256.15524, 1261.5133) 3 257.1624 257.1624@1.5618206 - 301.1571@1.5742269 1.5742269 (300.1498, 1162.32) 1 301.1571 301.1571@1.5742269 - 432.2103@1.5807444 1.5807444 (431.2036, 1792.275) 2 432.2103 432.2103@1.5807444 - 149.0477@1.5912467 1.5912467 (148.0405, 1345.0) 1 149.0477 149.0477@1.5912467 - 556.0518@1.6403043 1.6403043 (591.0212, 1243.03)(555.0445, 1593.08) 1 556.0518 556.0518@1.6403043 - 121.0526@1.7143928 1.7143928 (120.0453, 31828.82)(121.0482, 3480.93) 1 121.0526 121.0526@1.7143928 - 128.0835@1.7153939 1.7153939 (127.076, 1628.15)(109.0658, 3340.15) 1 128.0835 128.0835@1.7153939 - 150.0538@1.7244048 1.7244048 (185.0231, 2951.05)(149.0466, 2342.84) 1 150.0538 150.0538@1.7244048 - 382.0744@1.7314132 1.7314132 (381.0671, 1059.97) 1 382.0744 382.0744@1.7314132 - 242.0178@1.7345227 1.7345227 (241.01045, 6183.875)(242.01236, 795.49) 2 242.0178 242.0178@1.7345227 - 196.0121@1.7374204 1.7374204 (195.0048, 3487.22) 1 196.0121 196.0121@1.7374204 - 56.0259@1.8655775 1.8655775 (55.0186, 1215.41) 1 56.0259 56.0259@1.8655775 - 100.0162@1.871585 1.871585 (99.0089, 10594.24)(100.0119, 722.46) 1 100.0162 100.0162@1.871585 - 320.0336@1.9096324 1.9096324 (319.0264, 1475.28) 1 320.0336 320.0336@1.9096324 - 79.9932@1.9657028 1.9657028 (78.9859, 1609.4) 1 79.9932 79.9932@1.9657028 - 394.0369@2.0167675 2.0167675 (393.0296, 1699.26) 1 394.0369 394.0369@2.0167675 - 384.0068@2.01877 2.01877 (382.9995, 1309.57) 1 384.0068 384.0068@2.01877 - 945.9386@2.01877 2.01877 (944.9314, 2290.58)(945.9378, 636.7)(946.9285, 671.46) 1 945.9386 945.9386@2.01877 - 313.9722@2.0678325 2.0678325 (312.965, 1151.47) 1 313.9722 313.9722@2.0678325 - 478.2245@2.1138916 2.1138916 (477.2172, 1755.3)(478.2235, 623.95)(479.2042, 528.15) 1 478.2245 478.2245@2.1138916 - 106.0249@2.1188982 2.1188982 (105.0176, 1318.25) 1 106.0249 106.0249@2.1188982 - 400.2066@2.1209006 2.1209006 (399.1998, 1616.77)(381.1885, 2785.69)(382.1893, 816.25)(383.1906, 1335.1) 1 400.2066 400.2066@2.1209006 - 206.0771@2.1181664 2.1181664 (411.1426, 1280.48)(205.07057, 3209.5989)(187.05908, 4892.89)(188.0612, 1831.7051) 7 206.0771 206.0771@2.1181664 - 287.1115@2.1212847 2.1212847 (286.10416, 1584.5668) 3 287.1115 287.1115@2.1212847 - 109.0278@2.1229033 2.1229033 (108.0206, 3108.79)(109.0303, 971.62)(110.0247, 1342.6) 1 109.0278 109.0278@2.1229033 - 255.0746@2.1239045 2.1239045 (254.0674, 2830.81) 1 255.0746 255.0746@2.1239045 - 165.0785@2.1239045 2.1239045 (164.0712, 766.63)(146.0607, 6086.35)(147.0643, 1329.62) 1 165.0785 165.0785@2.1239045 - 320.0798@2.1239045 2.1239045 (355.05, 3791.82)(356.0637, 1556.87)(319.0721, 3745.98) 1 320.0798 320.0798@2.1239045 - 329.1285@2.1239045 2.1239045 (328.1212, 1440.16) 1 329.1285 329.1285@2.1239045 - 348.1056@2.128911 2.128911 (347.0983, 2396.05) 1 348.1056 348.1056@2.128911 - 288.0808@2.1299121 2.1299121 (287.0735, 3266.66) 1 288.0808 288.0808@2.1299121 - 349.0051@2.1319149 2.1319149 (347.9979, 1427.66)(349.0115, 563.06) 1 349.0051 349.0051@2.1319149 - 472.1958@2.152942 2.152942 (471.1889, 808.62)(453.1779, 6986.33)(454.1827, 1887.86)(455.1892, 1645.59) 1 472.1958 472.1958@2.152942 - 376.0966@2.1689627 2.1689627 (375.0894, 1306.88) 1 376.0966 376.0966@2.1689627 - 221.0439@2.1577256 2.1577256 (220.0353, 2429.6902)(221.032, 1331.8) 3 221.0439 221.0439@2.1577256 - 241.1678@2.2317696 2.2317696 (240.16089, 1750.645) 2 241.1678 241.1678@2.2317696 - 422.1702@2.268744 2.268744 (421.1634, 2119.88)(422.1677, 734.32)(423.1615, 1070.79) 4 422.1702 422.1702@2.268744 - 241.1683@2.4291778 2.4291778 (240.1607, 1511.185) 2 241.1683 241.1683@2.4291778 - 161.0686@2.4914937 2.4914937 (160.06155, 1690.195) 4 161.0686 161.0686@2.4914937 - 498.1739@2.4963896 2.4963896 (497.1666, 10421.32)(498.17, 3641.15)(499.1674, 1639.29) 1 498.1739 498.1739@2.4963896 - 147.0898@2.5274305 2.5274305 (146.0825, 1335.27) 1 147.0898 147.0898@2.5274305 - 484.1583@2.5714881 2.5714881 (483.151, 3509.94)(484.1541, 1254.35) 1 484.1583 484.1583@2.5714881 - 230.0715@2.6331615 2.6331615 (229.064, 1804.13) 2 230.0715 230.0715@2.6331615 - 460.2285@2.7447145 2.7447145 (459.2213, 849.04) 1 460.2285 460.2285@2.7447145 - 680.2883@2.7677443 2.7677443 (679.281, 2757.42)(680.2851, 799.36) 1 680.2883 680.2883@2.7677443 - 398.2334@2.8292603 2.8292603 (397.2256, 1336.37) 2 398.2334 398.2334@2.8292603 - 107.9883@2.809867 2.809867 (106.98075, 1485.3) 2 107.9883 107.9883@2.809867 - 465.1342@2.830826 2.830826 (464.1269, 3656.12) 1 465.1342 465.1342@2.830826 - 487.0086@2.8348312 2.8348312 (486.0013, 1575.33) 1 487.0086 487.0086@2.8348312 - 507.258@2.8358324 2.8358324 (506.2507, 1277.8)(507.247, 856.04) 1 507.258 507.258@2.8358324 - 932.2608@2.8398376 2.8398376 (931.2535, 1818.72)(932.2582, 1192.92) 1 932.2608 932.2608@2.8398376 - 751.2025@2.840839 2.840839 (750.1952, 1758.54)(751.1914, 1601.23) 1 751.2025 751.2025@2.840839 - 93.0329@2.840839 2.840839 (92.0257, 12938.68) 1 93.0329 93.0329@2.840839 - 562.1546@2.8428414 2.8428414 (561.1473, 1434.65) 1 562.1546 562.1546@2.8428414 - 298.1601@2.8598635 2.8598635 (297.1528, 22502.5)(298.1562, 4117.33)(299.1518, 1705.7) 1 298.1601 298.1601@2.8598635 - 446.3027@2.9349597 2.9349597 (445.2954, 1964.96)(446.3012, 1084.61) 1 446.3027 446.3027@2.9349597 - 342.0338@3.0611196 3.0611196 (341.0265, 1705.11) 1 342.0338 342.0338@3.0611196 - 552.1557@3.0841484 3.0841484 (551.1484, 1427.44) 1 552.1557 552.1557@3.0841484 - 353.095@3.0891545 3.0891545 (352.0877, 1188.02) 1 353.095 353.095@3.0891545 - 300.976@3.6768403 3.6768403 (299.9687, 1746.48) 1 300.976 300.976@3.6768403 - 396.1033@4.46352 4.46352 (395.096, 2082.27) 1 396.1033 396.1033@4.46352 - 352.076@4.4705243 4.4705243 (351.0687, 2349.89) 1 352.076 352.076@4.4705243 - 631.8792@4.6024656 4.6024656 (630.8705, 2175.985) 2 631.8792 631.8792@4.6024656 - 307.1022@4.9927454 4.9927454 (306.0949, 1733.91) 1 307.1022 307.1022@4.9927454 - 873.5383@5.4834538 5.4834538 (872.5371, 1835.2367)(873.53564, 937.14667)(874.54535, 2091.43)(875.5473, 1196.16) 3 873.5383 873.5383@5.4834538 - 833.5396@5.626685 5.626685 (832.5324, 858.89) 1 833.5396 833.5396@5.626685 - 511.2871@5.8115873 5.8115873 (510.2798, 1303.37) 1 511.2871 511.2871@5.8115873 - 1093.1531@5.8155847 5.8155847 (1092.1458, 949.69) 1 1093.1531 1093.1531@5.8155847 - 827.5264@5.8337917 5.8337917 (862.4987, 737.27)(826.51886, 1318.075)(827.52423, 748.5833)(828.521, 755.08) 4 827.5264 827.5264@5.8337917 - 128.048@5.8315744 5.8315744 (127.0407, 1124.87) 1 128.048 128.048@5.8315744 - 857.5139@5.839358 5.839358 (856.4987, 1388.35)(857.51215, 850.57245)(858.517, 1189.3025)(859.5155, 452.52) 5 857.5139 857.5139@5.839358 - 1283.7915@5.8450837 5.8450837 (1318.7596, 1040.59)(1282.7861, 924.88) 2 1283.7915 1283.7915@5.8450837 - 794.3695@5.841629 5.841629 (793.3613, 1671.03) 2 794.3695 794.3695@5.841629 - 727.4488@5.842039 5.842039 (762.4183, 3038.91)(763.4257, 1492.19)(726.44604, 1249.42)(727.4468, 724.165)(728.4459, 777.02) 2 727.4488 727.4488@5.842039 - 703.4416@5.913516 5.913516 (702.4343, 1590.01)(703.4372, 802.42) 1 703.4416 703.4416@5.913516 - 721.4522@6.0289283 6.0289283 (720.4446, 1728.96)(721.44763, 850.05994) 2 721.4522 721.4522@6.0289283 - 605.8782@6.144797 6.144797 (604.8707, 1280.4166) 6 605.8782 605.8782@6.144797 - 721.4511@6.091362 6.091362 (720.4438, 1714.99)(721.4485, 801.68) 1 721.4511 721.4511@6.091362 - 205.0848@6.1413116 6.1413116 (204.0776, 2301.75)(205.0796, 566.97) 1 205.0848 205.0848@6.1413116 - 252.0738@6.1602917 6.1602917 (251.0665, 1443.34) 1 252.0738 252.0738@6.1602917 - 262.1027@6.164287 6.164287 (261.0954, 1542.01) 1 262.1027 262.1027@6.164287 - 763.4264@6.2421994 6.2421994 (762.4191, 1116.14) 1 763.4264 763.4264@6.2421994 - 275.0517@6.251189 6.251189 (274.0445, 2416.07) 1 275.0517 275.0517@6.251189 - 693.3893@6.282151 6.282151 (692.3821, 1035.97)(693.3805, 536.7) 1 693.3893 693.3893@6.282151 - 882.6023@6.3721886 6.3721886 (881.5942, 2520.25)(882.5971, 1258.51) 2 882.6023 882.6023@6.3721886 - 709.4163@6.3780713 6.3780713 (708.4087, 2176.435)(709.4123, 1041.28)(690.3989, 2572.065)(691.4022, 1128.31) 2 709.4163 709.4163@6.3780713 - 869.3882@6.3800244 6.3800244 (868.3809, 1951.01)(869.3828, 1024.57) 1 869.3882 869.3882@6.3800244 - 607.3836@6.4399405 6.4399405 (606.3764, 1072.53) 1 607.3836 607.3836@6.4399405 - 682.3888@6.4746084 6.4746084 (681.3814, 2499.3726)(682.38513, 860.1376) 4 682.3888 682.3888@6.4746084 - 637.3948@6.490865 6.490865 (636.3875, 2356.08) 1 637.3948 637.3948@6.490865 - 654.3931@6.503845 6.503845 (653.3858, 2603.73)(654.3894, 794.2) 1 654.3931 654.3931@6.503845 - 775.3498@6.5218177 6.5218177 (774.3425, 1552.31)(775.3459, 660.11) 1 775.3498 775.3498@6.5218177 - 657.3845@6.5228157 6.5228157 (656.3773, 1960.25) 1 657.3845 657.3845@6.5228157 - 527.2856@6.5917044 6.5917044 (526.2783, 1177.07) 1 527.2856 527.2856@6.5917044 - 557.3228@6.7854037 6.7854037 (556.31323, 1221.1366) 3 557.3228 557.3228@6.7854037 - 527.3196@6.784441 6.784441 (526.31287, 1541.1399) 2 527.3196 527.3196@6.784441 - 637.2503@6.766716 6.766716 (636.2478, 1147.355)(618.2311, 1313.48) 2 637.2503 637.2503@6.766716 - 665.3896@6.9969068 6.9969068 (664.3823, 2062.71)(665.3843, 948.22) 1 665.3896 665.3896@6.9969068 - 595.3122@6.9979043 6.9979043 (594.3049, 2020.45)(595.3061, 545.82)(596.3171, 450.06) 1 595.3122 595.3122@6.9979043 - 647.3034@7.019854 7.019854 (646.2961, 1481.05)(647.3003, 622.8) 1 647.3034 647.3034@7.019854 - 274.0775@7.170817 7.170817 (273.0703, 8498.564)(274.07364, 1267.38) 5 274.0775 274.0775@7.170817 - 598.3305@7.2765374 7.2765374 (597.3238, 1445.47) 2 598.3305 598.3305@7.2765374 - 671.3275@7.456486 7.456486 (670.3205, 1725.4467)(671.323, 904.355)(672.3346, 883.17) 3 671.3275 671.3275@7.456486 - 511.2179@7.477616 7.477616 (510.2106, 1546.88) 1 511.2179 511.2179@7.477616 - 483.2228@7.5307736 7.5307736 (482.21515, 1931.855)(464.2054, 1141.91) 2 483.2228 483.2228@7.5307736 - 469.2082@7.6520476 7.6520476 (468.2009, 1592.26) 1 469.2082 469.2082@7.6520476 - 523.2167@7.662013 7.662013 (522.2094, 1191.0) 1 523.2167 523.2167@7.662013 - 683.3233@7.744723 7.744723 (682.3161, 1783.52) 1 683.3233 683.3233@7.744723 - 655.3312@7.8001676 7.8001676 (654.324, 1433.29) 2 655.3312 655.3312@7.8001676 - 555.3157@7.8035088 7.8035088 (554.3084, 2425.79)(555.3107, 1112.98) 1 555.3157 555.3157@7.8035088 - 443.1912@7.820849 7.820849 (442.1842, 1691.4) 2 443.1912 443.1912@7.820849 - 117.9362@13.217454 13.217454 (116.9289, 1031.39) 1 117.9362 117.9362@13.217454 - 67.0058@0.7018016 0.7018016 (65.9985, 1463.37) 1 67.0058 67.0058@0.7018016 - 340.1691@0.72379404 0.72379404 (339.1618, 1954.94) 1 340.1691 340.1691@0.72379404 - 338.0091@0.7287923 0.7287923 (337.0018, 1519.58) 1 338.0091 338.0091@0.7287923 - 354.0048@0.74378717 0.74378717 (352.9975, 2859.29) 1 354.0048 354.0048@0.74378717 - 737.7136@0.74378717 0.74378717 (736.7063, 1237.7) 1 737.7136 737.7136@0.74378717 - 215.007@0.7507847 0.7507847 (213.9997, 6304.63) 1 215.007 215.007@0.7507847 - 552.6574@0.7529087 0.7529087 (551.6499, 1649.4335) 3 552.6574 552.6574@0.7529087 - 729.4495@0.7532576 0.7532576 (728.4424, 2550.855) 2 729.4495 729.4495@0.7532576 - 299.1417@0.76243865 0.76243865 (298.13464, 4053.81) 2 299.1417 299.1417@0.76243865 - 569.0645@0.7687783 0.7687783 (568.0573, 1184.82) 1 569.0645 569.0645@0.7687783 - 352.0106@0.7727769 0.7727769 (351.0033, 2010.42) 1 352.0106 352.0106@0.7727769 - 569.0056@0.79776794 0.79776794 (567.9983, 3809.33) 1 569.0056 569.0056@0.79776794 - 426.1768@0.8037658 0.8037658 (425.1695, 959.14) 1 426.1768 426.1768@0.8037658 - 561.1822@0.8047654 0.8047654 (560.1749, 1260.05) 1 561.1822 561.1822@0.8047654 - 291.0484@0.8047654 0.8047654 (290.0412, 1330.29) 1 291.0484 291.0484@0.8047654 - 275.0508@0.8197789 0.8197789 (274.0415, 1689.46) 2 275.0508 275.0508@0.8197789 - 474.2328@0.8207595 0.8207595 (473.2255, 1202.41) 1 474.2328 474.2328@0.8207595 - 332.0564@0.85274756 0.85274756 (331.0491, 3162.41) 1 332.0564 332.0564@0.85274756 - 250.0146@0.88673466 0.88673466 (249.0074, 958.11) 1 250.0146 250.0146@0.88673466 - 1212.7576@0.9926479 0.9926479 (1211.7504, 2053.525)(1212.7538, 1601.29)(1213.7535, 1371.385) 2 1212.7576 1212.7576@0.9926479 - 998.53@1.0145183 1.0145183 (997.5231, 2241.57)(998.525, 1351.05) 2 998.53 998.53@1.0145183 - 533.8959@1.0306767 1.0306767 (532.8887, 1802.29) 1 533.8959 533.8959@1.0306767 - 275.0047@1.0356746 1.0356746 (273.9974, 1413.22) 1 275.0047 275.0047@1.0356746 - 1506.288@1.0422964 1.0422964 (1505.2811, 1458.726)(1506.2799, 1440.4856)(1507.2798, 1169.2488)(1508.2819, 444.67) 10 1506.288 1506.288@1.0422964 - 181.0408@1.0666615 1.0666615 (180.0335, 8417.94)(181.0278, 1134.25) 1 181.0408 181.0408@1.0666615 - 298.2849@1.0666615 1.0666615 (297.2776, 1933.36) 1 298.2849 298.2849@1.0666615 - 291.0289@1.067661 1.067661 (290.0216, 1845.82) 1 291.0289 291.0289@1.067661 - 504.9782@1.0696602 1.0696602 (503.9709, 1710.09) 1 504.9782 504.9782@1.0696602 - 186.0363@1.0716593 1.0716593 (371.066, 2491.75)(372.068, 1294.29)(185.0284, 1367.81) 1 186.0363 186.0363@1.0716593 - 360.3016@1.0712569 1.0712569 (359.29382, 1550.175) 2 360.3016 360.3016@1.0712569 - 506.3523@1.074658 1.074658 (505.345, 1530.67)(506.3475, 756.31) 1 506.3523 506.3523@1.074658 - 266.1551@1.0777488 1.0777488 (567.2748, 1234.74)(265.1482, 8364.25)(266.15088, 1655.94)(267.1534, 1004.29) 2 266.1551 266.1551@1.0777488 - 320.201@1.0756576 1.0756576 (639.3943, 1305.61)(640.3963, 731.37)(641.4012, 1315.18)(319.1939, 2028.11) 1 320.201 320.201@1.0756576 - 246.9547@1.0766572 1.0766572 (245.9474, 48480.1)(246.9491, 7146.81)(247.9486, 2252.21) 1 246.9547 246.9547@1.0766572 - 461.2409@1.0776567 1.0776567 (460.2337, 1472.65) 1 461.2409 461.2409@1.0776567 - 524.4419@1.0782495 1.0782495 (523.4348, 1775.02)(524.44006, 793.275)(505.4249, 1057.38) 2 524.4419 524.4419@1.0782495 - 340.2607@1.077951 1.077951 (339.25275, 9167.92)(340.2566, 2264.46)(321.243, 20842.99)(322.2457, 5575.05) 2 340.2607 340.2607@1.077951 - 554.4341@1.0786563 1.0786563 (553.4268, 1564.18) 1 554.4341 554.4341@1.0786563 - 442.3646@1.0810405 1.0810405 (441.35645, 1213.8066)(423.34668, 3246.3435)(424.35025, 1024.9) 3 442.3646 442.3646@1.0810405 - 242.1514@1.0989294 1.0989294 (519.27026, 1362.21)(241.144, 2244.5332)(242.1477, 732.13) 3 242.1514 242.1514@1.0989294 - 714.4159@1.0826546 1.0826546 (713.4086, 1234.01)(714.4138, 871.42)(715.4266, 904.37) 1 714.4159 714.4159@1.0826546 - 421.2491@1.0836542 1.0836542 (420.2418, 1144.39) 1 421.2491 421.2491@1.0836542 - 418.2351@1.0842438 1.0842438 (417.22726, 3064.0752)(418.23047, 1115.88) 2 418.2351 418.2351@1.0842438 - 490.1552@1.0866529 1.0866529 (489.1474, 860.41)(471.1374, 4627.37)(472.1347, 1857.02)(473.1392, 4783.52)(474.1377, 1662.47)(475.1554, 1878.58) 1 490.1552 490.1552@1.0866529 - 518.2089@1.0936499 1.0936499 (517.2016, 1078.25) 1 518.2089 518.2089@1.0936499 - 258.0531@1.0946494 1.0946494 (257.0458, 2247.13) 1 258.0531 258.0531@1.0946494 - 521.4154@1.1006467 1.1006467 (520.4081, 1907.7) 1 521.4154 521.4154@1.1006467 - 469.1312@1.1048107 1.1048107 (504.1002, 1197.35)(468.12466, 1601.9266) 3 469.1312 469.1312@1.1048107 - 269.2069@1.1056446 1.1056446 (268.1996, 3585.7) 1 269.2069 269.2069@1.1056446 - 342.1131@1.111642 1.111642 (341.1058, 1254.53) 1 342.1131 342.1131@1.111642 - 260.1769@1.1126417 1.1126417 (519.3466, 841.57)(259.1696, 941.2) 1 260.1769 260.1769@1.1126417 - 516.3734@1.1136411 1.1136411 (515.3661, 1108.03) 1 516.3734 516.3734@1.1136411 - 298.1605@1.1136411 1.1136411 (297.1532, 15563.51)(298.157, 3378.12) 1 298.1605 298.1605@1.1136411 - 360.2291@1.1176394 1.1176394 (359.2219, 15712.47)(360.2259, 3639.57) 1 360.2291 360.2291@1.1176394 - 390.2029@1.127635 1.127635 (389.1956, 2852.79)(390.202, 849.88) 1 390.2029 390.2029@1.127635 - 429.1963@1.1231517 1.1231517 (428.1911, 1372.4199) 2 429.1963 429.1963@1.1231517 - 592.4686@1.1403887 1.1403887 (591.4619, 1641.935)(592.4638, 1105.38) 2 592.4686 592.4686@1.1403887 - 359.2179@1.1496253 1.1496253 (358.2106, 1123.92) 1 359.2179 359.2179@1.1496253 - 437.1968@1.17422 1.17422 (436.1925, 1443.8301) 2 437.1968 437.1968@1.17422 - 332.1982@1.1676173 1.1676173 (331.1909, 4463.03)(332.1928, 1129.05) 1 332.1982 332.1982@1.1676173 - 124.0884@1.2037592 1.2037592 (247.1699, 1404.49)(123.081, 1712.6849) 2 124.0884 124.0884@1.2037592 - 292.1326@1.1756138 1.1756138 (291.1253, 1571.5) 1 292.1326 292.1326@1.1756138 - 325.1099@1.1756138 1.1756138 (324.1027, 2240.95) 1 325.1099 325.1099@1.1756138 - 383.1152@1.1766133 1.1766133 (382.1079, 2445.6)(383.1106, 1242.43) 1 383.1152 383.1152@1.1766133 - 369.0511@1.1766133 1.1766133 (404.0177, 1532.14)(368.0456, 2309.3) 1 369.0511 369.0511@1.1766133 - 454.1318@1.1700009 1.1700009 (453.1238, 1151.48) 2 454.1318 454.1318@1.1700009 - 480.3433@1.1786124 1.1786124 (479.336, 2149.84) 1 480.3433 480.3433@1.1786124 - 272.0904@1.1826105 1.1826105 (271.0831, 1347.53) 1 272.0904 272.0904@1.1826105 - 464.3317@1.1836101 1.1836101 (463.3244, 2016.49) 1 464.3317 464.3317@1.1836101 - 462.3157@1.1896075 1.1896075 (497.2855, 762.06)(461.3083, 1835.71)(462.3226, 1008.57) 1 462.3157 462.3157@1.1896075 - 487.3371@1.2155955 1.2155955 (486.3298, 2338.71)(487.338, 1309.15) 1 487.3371 487.3371@1.2155955 - 242.0796@1.2355864 1.2355864 (241.0723, 875.16) 1 242.0796 242.0796@1.2355864 - 254.115@1.2395846 1.2395846 (253.1077, 1533.97) 1 254.115 254.115@1.2395846 - 329.2274@1.2495799 1.2495799 (328.2201, 1076.68) 1 329.2274 329.2274@1.2495799 - 556.3374@1.2555772 1.2555772 (555.3301, 1410.97) 1 556.3374 556.3374@1.2555772 - 168.1149@1.2655725 1.2655725 (167.1076, 1320.28) 1 168.1149 168.1149@1.2655725 - 192.1511@1.2865626 1.2865626 (191.1438, 1152.02) 1 192.1511 192.1511@1.2865626 - 260.0353@1.3055537 1.3055537 (259.028, 1756.08) 1 260.0353 260.0353@1.3055537 - 200.1031@1.3445351 1.3445351 (235.0724, 6175.08)(199.096, 874.9) 1 200.1031 200.1031@1.3445351 - 388.1983@1.335309 1.335309 (387.19135, 1638.85)(388.19434, 750.795) 2 388.1983 388.1983@1.335309 - 226.157@1.3465341 1.3465341 (225.1498, 921.38) 1 226.157 226.157@1.3465341 - 393.1459@1.3735211 1.3735211 (392.1386, 861.4) 1 393.1459 393.1459@1.3735211 - 126.0314@1.3773644 1.3773644 (125.02435, 7778.875)(126.0278, 1238.33) 2 126.0314 126.0314@1.3773644 - 357.1956@1.3895133 1.3895133 (356.1883, 1963.8) 1 357.1956 357.1956@1.3895133 - 258.1828@1.3981812 1.3981812 (257.1753, 3012.305)(258.1789, 865.28) 2 258.1828 258.1828@1.3981812 - 345.1969@1.4095035 1.4095035 (344.1896, 1419.75) 1 345.1969 345.1969@1.4095035 - 158.9746@1.4271249 1.4271249 (157.96704, 1873.13) 2 158.9746 158.9746@1.4271249 - 454.2927@1.4648322 1.4648322 (453.28503, 7730.975)(454.2882, 2040.33)(455.2896, 848.14) 2 454.2927 454.2927@1.4648322 - 745.5707@1.4798234 1.4798234 (744.56287, 850.065)(745.563, 685.76) 2 745.5707 745.5707@1.4798234 - 403.0137@1.5594281 1.5594281 (402.0065, 1406.24) 1 403.0137 403.0137@1.5594281 - 106.0522@1.5694231 1.5694231 (105.0449, 2308.69) 1 106.0522 106.0522@1.5694231 - 420.1041@1.571422 1.571422 (419.0969, 987.4) 1 420.1041 420.1041@1.571422 - 98.0117@1.579418 1.579418 (97.0044, 2307.14) 1 98.0117 98.0117@1.579418 - 556.238@1.5768279 1.5768279 (555.2339, 1009.265) 2 556.238 556.238@1.5768279 - 1025.0491@1.6513804 1.6513804 (1024.0417, 982.67) 1 1025.0491 1025.0491@1.6513804 - 112.0274@1.6568007 1.6568007 (111.02005, 3060.755) 2 112.0274 112.0274@1.6568007 - 362.0058@1.7123482 1.7123482 (360.9976, 676.67)(342.9884, 1026.91) 1 362.0058 362.0058@1.7123482 - 348.1186@1.7123482 1.7123482 (347.1113, 2040.19) 1 348.1186 348.1186@1.7123482 - 436.1518@1.7159104 1.7159104 (435.14386, 1239.74) 2 436.1518 436.1518@1.7159104 - 260.9701@1.7229095 1.7229095 (259.96277, 7329.26)(260.96442, 1716.73) 2 260.9701 260.9701@1.7229095 - 328.2218@1.7263408 1.7263408 (327.2145, 1151.82) 1 328.2218 328.2218@1.7263408 - 143.0326@1.7263408 1.7263408 (142.0253, 1076.33) 1 143.0326 143.0326@1.7263408 - 214.0845@1.7661504 1.7661504 (213.07666, 1540.8234) 3 214.0845 214.0845@1.7661504 - 207.1621@1.8172917 1.8172917 (206.1548, 1508.75) 1 207.1621 207.1621@1.8172917 - 242.152@1.8182912 1.8182912 (241.1447, 1290.84) 1 242.152 242.152@1.8182912 - 500.1572@1.8556416 1.8556416 (499.14948, 1353.715) 2 500.1572 500.1572@1.8556416 - 222.037@2.1028874 2.1028874 (221.02898, 4464.1934)(222.03549, 981.34)(223.02605, 981.595) 3 222.037 222.037@2.1028874 - 331.9845@2.1101294 2.1101294 (330.9773, 1167.74) 1 331.9845 331.9845@2.1101294 - 216.0304@2.1131277 2.1131277 (215.0231, 1725.22) 1 216.0304 216.0304@2.1131277 - 267.0432@2.1550741 2.1550741 (266.03903, 1554.7866)(248.02576, 2612.255) 3 267.0432 267.0432@2.1550741 - 269.199@2.1251209 2.1251209 (268.1917, 1564.57) 1 269.199 269.199@2.1251209 - 290.1712@2.153105 2.153105 (289.164, 1533.19) 1 290.1712 290.1712@2.153105 - 403.1309@2.1514606 2.1514606 (402.12433, 1772.34) 2 403.1309 403.1309@2.1514606 - 478.0731@2.1571028 2.1571028 (477.0659, 1294.68) 1 478.0731 478.0731@2.1571028 - 278.0797@2.1727552 2.1727552 (277.0732, 3581.045)(278.073, 798.605)(259.0595, 1039.81) 2 278.0797 278.0797@2.1727552 - 124.9561@2.2210665 2.2210665 (123.9489, 1622.77) 1 124.9561 124.9561@2.2210665 - 334.0154@2.2560465 2.2560465 (333.0082, 1720.43) 1 334.0154 334.0154@2.2560465 - 323.0695@2.296519 2.296519 (322.0623, 1829.205) 2 323.0695 323.0695@2.296519 - 334.0145@2.3674378 2.3674378 (333.00684, 2155.4734)(334.00012, 693.16)(334.997, 800.69) 3 334.0145 334.0145@2.3674378 - 335.1402@2.393968 2.393968 (334.1329, 1842.4) 1 335.1402 335.1402@2.393968 - 266.9915@2.4549334 2.4549334 (265.9842, 2809.44) 1 266.9915 266.9915@2.4549334 - 390.986@2.4889138 2.4889138 (389.9788, 805.52) 1 390.986 390.986@2.4889138 - 274.0674@2.541792 2.541792 (273.06177, 1740.9467) 3 274.0674 274.0674@2.541792 - 407.0532@2.5508785 2.5508785 (406.0459, 904.84) 1 407.0532 407.0532@2.5508785 - 309.0368@2.5538769 2.5538769 (308.0288, 1309.51)(290.0197, 1895.06) 1 309.0368 309.0368@2.5538769 - 291.0259@2.6068468 2.6068468 (290.0186, 1457.35) 1 291.0259 291.0259@2.6068468 - 219.1117@2.6098452 2.6098452 (218.1044, 1760.34) 1 219.1117 219.1117@2.6098452 - 289.0612@2.7277784 2.7277784 (288.0539, 1106.1) 1 289.0612 289.0612@2.7277784 - 332.0331@2.74277 2.74277 (331.0259, 1118.64) 1 332.0331 332.0331@2.74277 - 547.1789@2.7868717 2.7868717 (546.17206, 3777.1868) 3 547.1789 547.1789@2.7868717 - 278.0813@2.7747521 2.7747521 (555.1548, 14977.05)(556.1576, 3640.15)(557.1607, 885.83)(277.0741, 76865.15)(278.0773, 7109.67) 1 278.0813 278.0813@2.7747521 - 458.1439@2.8137305 2.8137305 (457.1366, 22013.37)(458.1404, 4753.47)(459.1414, 960.99) 1 458.1439 458.1439@2.8137305 - 296.1439@2.817728 2.817728 (295.1366, 960.01) 1 296.1439 296.1439@2.817728 - 312.1759@2.8387163 2.8387163 (311.1686, 44485.35)(312.1717, 8217.95)(313.1682, 2861.76) 1 312.1759 312.1759@2.8387163 - 458.144@2.8487108 2.8487108 (457.1367, 20928.26)(458.1401, 4245.27) 1 458.144 458.144@2.8487108 - 327.1949@2.8537083 2.8537083 (326.1876, 9631.96)(327.1844, 3122.45) 1 327.1949 327.1949@2.8537083 - 281.1257@2.8726976 2.8726976 (280.1185, 1080.46) 1 281.1257 281.1257@2.8726976 - 277.0845@2.8806932 2.8806932 (553.16, 1538.25)(276.0773, 16927.44) 1 277.0845 277.0845@2.8806932 - 564.2706@2.906679 2.906679 (563.2633, 1067.28) 1 564.2706 564.2706@2.906679 - 400.2089@2.9076784 2.9076784 (399.2017, 1360.47) 1 400.2089 400.2089@2.9076784 - 206.06@2.9186723 2.9186723 (205.0527, 9152.26)(206.057, 863.74) 1 206.06 206.06@2.9186723 - 816.1671@2.9386613 2.9386613 (815.1598, 952.27) 1 816.1671 816.1671@2.9386613 - 426.0715@2.9876347 2.9876347 (425.0642, 6006.94) 1 426.0715 426.0715@2.9876347 - 328.0385@3.057597 3.057597 (327.0312, 3564.99) 1 328.0385 328.0385@3.057597 - 602.2372@3.0995746 3.0995746 (601.2299, 1329.78) 1 602.2372 602.2372@3.0995746 - 135.0545@3.1534564 3.1534564 (134.04721, 5875.7656)(135.0475, 595.52) 5 135.0545 135.0545@3.1534564 - 134.0404@3.3044682 3.3044682 (267.0742, 3239.31)(133.0321, 971.48) 1 134.0404 134.0404@3.3044682 - 245.1628@4.1313443 4.1313443 (244.15515, 2412.315) 2 245.1628 245.1628@4.1313443 - 283.9852@4.2780704 4.2780704 (282.978, 1034.32) 1 283.9852 283.9852@4.2780704 - 194.107@4.5590963 4.5590963 (193.10019, 1295.1699) 2 194.107 194.107@4.5590963 - 849.5505@5.3737526 5.3737526 (848.54297, 5746.9697)(849.5479, 2499.1) 2 849.5505 849.5505@5.3737526 - 977.513@5.398977 5.398977 (976.5057, 1025.25) 1 977.513 977.513@5.398977 - 1100.526@5.4459844 5.4459844 (1099.5187, 863.54) 1 1100.526 1100.526@5.4459844 - 935.5547@5.4599867 5.4599867 (970.5235, 1367.59)(971.5266, 954.95)(934.5486, 875.32) 1 935.5547 935.5547@5.4599867 - 839.5969@5.4629874 5.4629874 (838.5896, 1437.28)(839.5972, 834.88) 1 839.5969 839.5969@5.4629874 - 806.5787@5.4909925 5.4909925 (805.5715, 2672.56) 1 806.5787 806.5787@5.4909925 - 883.5793@5.57101 5.57101 (882.572, 8624.07)(883.5757, 4011.95)(884.5773, 1254.01)(885.5788, 188.09) 1 883.5793 883.5793@5.57101 - 1323.5636@5.5850134 5.5850134 (1322.5563, 960.96) 1 1323.5636 1323.5636@5.5850134 - 282.2559@5.645029 5.645029 (281.2486, 2394.95) 1 282.2559 282.2559@5.645029 - 1569.7283@5.815084 5.815084 (1568.721, 951.52) 1 1569.7283 1569.7283@5.815084 - 390.1325@5.8178673 5.8178673 (389.12534, 2336.4934)(390.1304, 1245.65) 3 390.1325 390.1325@5.8178673 - 929.5282@5.833136 5.833136 (928.51965, 1475.056)(929.52203, 1000.75)(930.5332, 2046.935) 5 929.5282 929.5282@5.833136 - 1066.3176@5.834715 5.834715 (1065.3098, 1744.4199) 2 1066.3176 1066.3176@5.834715 - 1439.7448@5.8240876 5.8240876 (1438.7375, 1418.3) 1 1439.7448 1439.7448@5.8240876 - 1542.0585@5.8437204 5.8437204 (1541.0516, 1203.0651) 2 1542.0585 1542.0585@5.8437204 - 1319.7715@5.8394346 5.8394346 (1318.7642, 995.08496) 2 1319.7715 1319.7715@5.8394346 - 1338.0972@5.8375273 5.8375273 (1337.0889, 1170.236) 5 1338.0972 1338.0972@5.8375273 - 905.6852@5.9212265 5.9212265 (904.6768, 1321.1799) 2 905.6852 905.6852@5.9212265 - 374.1333@5.9611435 5.9611435 (373.126, 1126.46) 1 374.1333 374.1333@5.9611435 - 339.2049@5.963145 5.963145 (338.1976, 1374.57) 1 339.2049 339.2049@5.963145 - 537.891@5.983154 5.983154 (536.8838, 1250.4) 1 537.891 537.891@5.983154 - 175.0374@6.3428054 6.3428054 (174.02997, 1759.6641) 5 175.0374 175.0374@6.3428054 - 328.2407@6.60656 6.60656 (327.2334, 1272.12) 1 328.2407 328.2407@6.60656 - 244.961@6.785724 6.785724 (243.9538, 805.69) 1 244.961 244.961@6.785724 - 503.3003@6.829191 6.829191 (502.29324, 1133.25) 2 503.3003 503.3003@6.829191 - 609.3236@6.902843 6.902843 (608.3163, 1678.07) 1 609.3236 609.3236@6.902843 - 481.3162@6.9198613 6.9198613 (480.3089, 1370.59) 1 481.3162 481.3162@6.9198613 - 132.0535@7.168709 7.168709 (131.04619, 3231.0718)(113.035, 1229.49) 5 132.0535 132.0535@7.168709 - 730.1657@7.1821065 7.1821065 (729.15735, 949.58496) 2 730.1657 730.1657@7.1821065 - 214.0566@7.188175 7.188175 (213.0493, 10068.33)(214.0527, 1005.87) 1 214.0566 214.0566@7.188175 - 505.1598@7.304328 7.304328 (504.1525, 1289.73) 1 505.1598 505.1598@7.304328 - 174.1@7.5494084 7.5494084 (173.09296, 941.825) 2 174.1 174.1@7.5494084 - 586.0842@0.676897 0.676897 (585.077, 1583.1) 1 586.0842 586.0842@0.676897 - 232.004@0.73532933 0.73532933 (230.99615, 2799.6501) 2 232.004 232.004@0.73532933 - 364.0247@0.7387957 0.7387957 (363.01733, 7576.154)(364.02084, 1577.4268) 3 364.0247 364.0247@0.7387957 - 443.6821@0.7538237 0.7538237 (442.67465, 2783.8)(443.68774, 986.21)(444.6725, 1118.315) 2 443.6821 443.6821@0.7538237 - 163.877@0.7688796 0.7688796 (162.8697, 1576.03) 1 163.877 163.877@0.7688796 - 484.7666@0.77104795 0.77104795 (483.7589, 1248.8899) 2 484.7666 484.7666@0.77104795 - 260.068@0.7833181 0.7833181 (259.06015, 1511.01) 2 260.068 260.068@0.7833181 - 352.1886@0.827419 0.827419 (351.18094, 1743.5499) 3 352.1886 352.1886@0.827419 - 307.0589@0.90585154 0.90585154 (306.0517, 1141.98) 1 307.0589 307.0589@0.90585154 - 682.4076@1.0676823 1.0676823 (681.40204, 1602.2151)(682.40186, 776.06995) 2 682.4076 682.4076@1.0676823 - 377.8746@1.0687797 1.0687797 (376.867, 2105.91) 2 377.8746 377.8746@1.0687797 - 624.3243@1.0818119 1.0818119 (623.3197, 1050.17)(605.3056, 1751.51)(606.3108, 1200.94)(607.3192, 1711.24) 1 624.3243 624.3243@1.0818119 - 630.378@1.0828238 1.0828238 (665.3452, 1385.51)(629.369, 1998.53)(630.3644, 884.96497)(631.3766, 1598.17)(611.3527, 1766.93) 2 630.378 630.378@1.0828238 - 584.3158@1.0848112 1.0848112 (619.2848, 1508.98)(583.3088, 2299.21)(584.3169, 950.1) 1 584.3158 584.3158@1.0848112 - 354.2792@1.1139677 1.1139677 (389.2481, 5061.5947)(390.25287, 1042.125)(353.26776, 961.91) 2 354.2792 354.2792@1.1139677 - 424.2804@1.1107118 1.1107118 (423.27448, 1753.375)(424.27686, 699.99)(425.2603, 626.45)(405.2619, 1236.19) 2 424.2804 424.2804@1.1107118 - 523.1448@1.1198028 1.1198028 (522.1375, 2866.71)(523.1432, 907.63)(524.1325, 691.66) 1 523.1448 523.1448@1.1198028 - 654.9936@1.1239549 1.1239549 (653.9861, 2316.925) 2 654.9936 654.9936@1.1239549 - 659.555@1.1248016 1.1248016 (658.5478, 2445.1) 1 659.555 659.555@1.1248016 - 522.1518@1.1258014 1.1258014 (521.1446, 3808.02) 1 522.1518 522.1518@1.1258014 - 207.0537@1.1276269 1.1276269 (449.0802, 972.56)(206.04639, 1768.705) 4 207.0537 207.0537@1.1276269 - 209.1087@1.1865971 1.1865971 (208.1037, 1145.2151) 2 209.1087 209.1087@1.1865971 - 692.0736@1.1666049 1.1666049 (691.0664, 2881.345)(692.0686, 888.0) 2 692.0736 692.0736@1.1666049 - 482.2876@1.1937848 1.1937848 (481.2804, 1731.18) 1 482.2876 482.2876@1.1937848 - 436.2812@1.1987836 1.1987836 (471.2466, 866.94)(435.2745, 4552.68)(436.2781, 1668.34) 1 436.2812 436.2812@1.1987836 - 617.1642@1.2007831 1.2007831 (616.1569, 1389.1) 1 617.1642 617.1642@1.2007831 - 619.1651@1.2027825 1.2027825 (618.1578, 1233.33) 1 619.1651 619.1651@1.2027825 - 428.1388@1.2332684 1.2332684 (427.13113, 2616.18)(428.1357, 790.46) 3 428.1388 428.1388@1.2332684 - 358.181@1.1942586 1.1942586 (357.1741, 1570.6799) 2 358.181 358.181@1.1942586 - 486.1971@1.2367741 1.2367741 (485.1898, 1996.99)(486.1931, 798.81)(487.1883, 2336.74) 1 486.1971 486.1971@1.2367741 - 436.2825@1.2377739 1.2377739 (435.2752, 5806.19)(436.278, 2055.52) 1 436.2825 436.2825@1.2377739 - 482.287@1.2467716 1.2467716 (481.2797, 2315.06)(482.2833, 904.72) 1 482.287 482.287@1.2467716 - 777.5211@1.2566373 1.2566373 (776.5134, 2458.67)(777.51697, 1315.8519)(778.5281, 3626.65)(779.53186, 2203.5151) 5 777.5211 777.5211@1.2566373 - 617.4651@1.2787635 1.2787635 (616.4579, 3303.02)(617.4608, 1966.81) 1 617.4651 617.4651@1.2787635 - 488.2432@1.2846615 1.2846615 (487.2366, 3223.835)(488.241, 1461.67) 2 488.2432 488.2432@1.2846615 - 438.2976@1.3540583 1.3540583 (437.2906, 4989.78)(438.29425, 1568.1)(439.2938, 650.83) 2 438.2976 438.2976@1.3540583 - 185.0692@1.3687402 1.3687402 (184.0619, 1216.38) 1 185.0692 185.0692@1.3687402 - 368.2183@1.3787376 1.3787376 (367.211, 1974.1) 1 368.2183 368.2183@1.3787376 - 510.319@1.4430289 1.4430289 (509.31146, 2182.455)(510.3145, 1020.15) 2 510.319 510.319@1.4430289 - 918.1409@1.4467196 1.4467196 (917.1336, 1334.13) 1 918.1409 918.1409@1.4467196 - 559.8518@1.4467196 1.4467196 (558.8446, 1137.89) 1 559.8518 559.8518@1.4467196 - 482.1838@1.4617156 1.4617156 (481.1766, 1127.62) 1 482.1838 482.1838@1.4617156 - 518.2995@1.4627154 1.4627154 (517.2922, 2382.93)(518.2959, 876.34) 1 518.2995 518.2995@1.4627154 - 855.1111@1.4627154 1.4627154 (854.1038, 6640.72)(855.1008, 6234.0)(856.1027, 2001.95) 1 855.1111 855.1111@1.4627154 - 880.604@1.463715 1.463715 (879.5967, 1492.8)(880.602, 839.52) 1 880.604 880.604@1.463715 - 848.0975@1.4615126 1.4615126 (847.08997, 2054.81)(848.093, 872.27)(849.0936, 8339.795)(850.09564, 3129.73)(851.0967, 13024.811)(852.1002, 4864.425)(853.0993, 10898.545)(854.1015, 1050.31) 2 848.0975 848.0975@1.4615126 - 520.3139@1.4647148 1.4647148 (519.3066, 12175.68)(520.3106, 3524.86)(521.3132, 1365.04) 1 520.3139 520.3139@1.4647148 - 818.2805@1.46451 1.46451 (817.27344, 1961.69)(818.2783, 1209.81)(819.2899, 1842.0) 2 818.2805 818.2805@1.46451 - 346.8621@1.466471 1.466471 (345.8548, 1314.5349) 2 346.8621 346.8621@1.466471 - 612.2766@1.4670086 1.4670086 (611.2691, 5661.74)(612.27313, 1825.35)(613.28406, 6521.98)(614.2875, 3446.37)(615.2917, 609.41) 2 612.2766 612.2766@1.4670086 - 474.2586@1.4705054 1.4705054 (473.25134, 3594.9)(474.25568, 1161.175) 2 474.2586 474.2586@1.4705054 - 407.3531@1.4737123 1.4737123 (406.3458, 1182.81) 1 407.3531 407.3531@1.4737123 - 1042.5441@1.474712 1.474712 (1041.5367, 1372.2)(1042.5402, 1103.78)(1043.5519, 1420.48)(1044.5566, 742.5) 1 1042.5441 1042.5441@1.474712 - 834.5248@1.4757117 1.4757117 (833.5176, 2697.05)(834.5205, 1413.58) 1 834.5248 834.5248@1.4757117 - 452.278@1.4757117 1.4757117 (451.2708, 5806.9)(452.273, 2043.55) 1 452.278 452.278@1.4757117 - 836.54@1.4787109 1.4787109 (835.5328, 8148.37)(836.5365, 4714.48) 1 836.54 836.54@1.4787109 - 508.2113@1.4797107 1.4797107 (507.204, 1872.06)(508.2072, 920.15) 1 508.2113 508.2113@1.4797107 - 464.2304@1.4807104 1.4807104 (463.2231, 3649.0)(464.2258, 1244.57) 1 464.2304 464.2304@1.4807104 - 814.5586@1.4827099 1.4827099 (813.5513, 30892.47)(814.5551, 15377.65)(815.5663, 41827.49) 1 814.5586 814.5586@1.4827099 - 609.2362@1.4837096 1.4837096 (608.2289, 1577.43)(609.2323, 978.27) 1 609.2362 609.2362@1.4837096 - 595.2202@1.4847094 1.4847094 (594.213, 4637.98)(595.2157, 1970.65) 1 595.2202 595.2202@1.4847094 - 469.2645@1.4867088 1.4867088 (468.2573, 1390.35)(469.2733, 717.03) 1 469.2645 469.2645@1.4867088 - 817.5773@1.4867088 1.4867088 (816.57, 20500.49)(817.5728, 6673.2)(818.5766, 1757.28) 1 817.5773 817.5773@1.4867088 - 491.2487@1.4867088 1.4867088 (490.2414, 2455.55)(491.2438, 760.39) 1 491.2487 491.2487@1.4867088 - 493.2996@1.4867088 1.4867088 (492.2924, 2507.03)(493.2952, 850.36) 1 493.2996 493.2996@1.4867088 - 504.2753@1.4887083 1.4887083 (503.268, 2445.29) 1 504.2753 504.2753@1.4887083 - 446.2621@1.4909842 1.4909842 (445.25397, 2889.205)(446.257, 1043.34) 2 446.2621 446.2621@1.4909842 - 838.5555@1.489708 1.489708 (837.5482, 10408.97)(838.5513, 5292.23)(839.5542, 1850.68) 1 838.5555 838.5555@1.489708 - 445.2655@1.4917074 1.4917074 (444.2582, 4691.51) 1 445.2655 445.2655@1.4917074 - 471.2829@1.4917074 1.4917074 (470.2756, 4565.51)(471.2778, 1184.99) 1 471.2829 471.2829@1.4917074 - 493.265@1.4977058 1.4977058 (492.2577, 6517.22)(493.2615, 1855.99) 1 493.265 493.265@1.4977058 - 554.3435@1.4997053 1.4997053 (553.3363, 1654.4) 1 554.3435 554.3435@1.4997053 - 512.335@1.5304332 1.5304332 (511.3269, 3358.02)(512.32983, 1296.74) 2 512.335 512.335@1.5304332 - 576.3268@1.5047039 1.5047039 (575.3195, 2139.63)(576.3212, 1773.46) 1 576.3268 576.3268@1.5047039 - 403.8875@1.5157009 1.5157009 (402.8802, 2703.64) 1 403.8875 403.8875@1.5157009 - 247.9984@1.5196998 1.5196998 (246.9911, 1444.14) 1 247.9984 247.9984@1.5196998 - 253.0811@1.5322479 1.5322479 (252.07417, 1327.5801) 3 253.0811 253.0811@1.5322479 - 145.0526@1.5466925 1.5466925 (144.0453, 1692.92) 1 145.0526 145.0526@1.5466925 - 617.0969@1.6306694 1.6306694 (616.0896, 1153.27) 1 617.0969 617.0969@1.6306694 - 286.0657@1.6796556 1.6796556 (285.0584, 1255.08) 1 286.0657 286.0657@1.6796556 - 493.2667@1.6908131 1.6908131 (492.2586, 2975.7651)(493.26422, 952.755) 2 493.2667 493.2667@1.6908131 - 595.2215@1.6986502 1.6986502 (594.2143, 1975.13)(595.2147, 1131.96) 1 595.2215 595.2215@1.6986502 - 613.3081@1.6978033 1.6978033 (612.30054, 4999.25)(613.3032, 2040.925) 2 613.3081 613.3081@1.6978033 - 838.5561@1.7017984 1.7017984 (837.5488, 4427.78)(838.5519, 2361.995)(839.5555, 790.86) 2 838.5561 838.5561@1.7017984 - 129.0423@1.7156236 1.7156236 (128.03535, 1007.405)(110.0246, 5525.245) 2 129.0423 129.0423@1.7156236 - 674.339@1.713646 1.713646 (673.3317, 1488.58)(674.3342, 872.64) 1 674.339 674.339@1.713646 - 723.5096@1.674712 1.674712 (722.5025, 1627.374)(723.5046, 853.8367) 5 723.5096 723.5096@1.674712 - 394.272@1.7286419 1.7286419 (393.2647, 1296.5) 1 394.272 394.272@1.7286419 - 533.3097@1.7366396 1.7366396 (532.3024, 2471.52)(533.3019, 967.75) 1 533.3097 533.3097@1.7366396 - 466.3265@1.8116183 1.8116183 (465.3192, 961.0) 1 466.3265 466.3265@1.8116183 - 240.1@1.8428055 1.8428055 (239.0925, 1201.025) 2 240.1 240.1@1.8428055 - 1167.7942@1.8706015 1.8706015 (1166.787, 1192.74)(1167.7858, 903.77) 1 1167.7942 1167.7942@1.8706015 - 979.4834@1.8871312 1.8871312 (978.47565, 1190.6)(979.4794, 1086.265) 2 979.4834 979.4834@1.8871312 - 1273.7799@1.8875966 1.8875966 (1272.7726, 1207.3)(1273.7742, 1092.62) 1 1273.7799 1273.7799@1.8875966 - 911.4967@1.8871331 1.8871331 (910.48895, 2008.27)(911.4913, 1266.9451)(912.4926, 694.05) 2 911.4967 911.4967@1.8871331 - 1268.8235@1.8866345 1.8866345 (1267.8162, 5933.035)(1268.82, 4946.3447)(1269.822, 2314.875)(1270.826, 734.82) 2 1268.8235 1268.8235@1.8866345 - 1699.0898@1.8895961 1.8895961 (1698.0826, 1565.85)(1699.0875, 1451.61) 1 1699.0898 1699.0898@1.8895961 - 508.2118@1.8866351 1.8866351 (507.20496, 3084.92)(508.2087, 1208.65)(509.2032, 648.22) 2 508.2118 508.2118@1.8866351 - 516.3098@1.8925952 1.8925952 (515.3025, 2693.03)(516.3061, 892.17)(517.2833, 4545.66)(518.2862, 1354.7)(519.2903, 249.28) 1 516.3098 516.3098@1.8925952 - 532.3066@1.8877007 1.8877007 (531.29926, 3366.1133)(532.3025, 1259.0468)(533.3007, 685.54) 3 532.3066 532.3066@1.8877007 - 842.5706@1.8945947 1.8945947 (841.5633, 2762.15)(842.5661, 1303.91) 1 842.5706 842.5706@1.8945947 - 1043.5759@1.8926296 1.8926296 (1042.5679, 1904.4451)(1043.5725, 1222.425)(1044.5706, 566.27) 2 1043.5759 1043.5759@1.8926296 - 896.5148@1.9031217 1.9031217 (895.5071, 2565.805)(896.51025, 1504.91)(897.5061, 1249.9) 2 896.5148 896.5148@1.9031217 - 720.4623@1.9125894 1.9125894 (719.455, 1125.67) 1 720.4623 720.4623@1.9125894 - 471.2832@1.9195875 1.9195875 (470.276, 1735.83)(471.2782, 792.04) 1 471.2832 471.2832@1.9195875 - 454.2928@2.0455513 2.0455513 (453.2855, 1875.64)(454.2872, 689.07) 1 454.2928 454.2928@2.0455513 - 516.2746@2.1185303 2.1185303 (515.2673, 4557.85)(516.2714, 1689.07) 1 516.2746 516.2746@2.1185303 - 256.0233@2.1167593 2.1167593 (255.0168, 1154.96)(237.0058, 16879.07)(238.00775, 2232.63)(239.0049, 2700.825) 2 256.0233 256.0233@2.1167593 - 160.0353@2.1215296 2.1215296 (159.0281, 3188.52)(160.0396, 674.96) 1 160.0353 160.0353@2.1215296 - 532.3058@2.123529 2.123529 (531.2986, 9201.22)(532.3027, 3498.84)(533.3018, 1416.71) 1 532.3058 532.3058@2.123529 - 310.1076@2.1245286 2.1245286 (309.0994, 716.72)(291.0898, 10065.18)(292.0926, 1521.97) 1 310.1076 310.1076@2.1245286 - 322.1439@2.1285274 2.1285274 (321.1366, 1651.63) 1 322.1439 322.1439@2.1285274 - 331.124@2.1298094 2.1298094 (330.11633, 1247.745) 2 331.124 331.124@2.1298094 - 317.0063@2.1512566 2.1512566 (315.9992, 3503.362)(317.0086, 850.33997)(318.00436, 1317.86) 5 317.0063 317.0063@2.1512566 - 246.0515@2.1585188 2.1585188 (245.0442, 4460.06) 1 246.0515 246.0515@2.1585188 - 372.1323@2.1675165 2.1675165 (371.1251, 1779.04) 1 372.1323 372.1323@2.1675165 - 356.1199@2.1715152 2.1715152 (355.1126, 1413.7) 1 356.1199 356.1199@2.1715152 - 444.2648@2.1775136 2.1775136 (443.2575, 1767.04) 1 444.2648 444.2648@2.1775136 - 175.867@2.186511 2.186511 (174.8597, 1979.74) 1 175.867 175.867@2.186511 - 179.0586@2.391453 2.391453 (178.0517, 964.08)(160.0406, 2240.16) 1 179.0586 179.0586@2.391453 - 150.0355@2.4984236 2.4984236 (149.0282, 735.14) 1 150.0355 150.0355@2.4984236 - 257.0852@2.5268283 2.5268283 (256.07745, 1211.5901) 2 257.0852 257.0852@2.5268283 - 562.3172@2.664379 2.664379 (561.3099, 1118.96) 1 562.3172 562.3172@2.664379 - 194.8206@2.7123663 2.7123663 (193.8133, 5697.02)(194.8133, 1220.74)(195.8112, 11495.65)(196.8127, 524.21) 1 194.8206 194.8206@2.7123663 - 353.1686@2.771351 2.771351 (352.1613, 3723.13)(353.1642, 978.45) 1 353.1686 353.1686@2.771351 - 297.0957@2.8412566 2.8412566 (296.08777, 1288.155)(297.0829, 673.68) 2 297.0957 297.0957@2.8412566 - 371.124@2.7707384 2.7707384 (370.11682, 1056.38)(371.1256, 345.44) 2 371.124 371.124@2.7707384 - 543.2851@2.8303363 2.8303363 (542.2779, 3568.26)(543.2809, 1473.48)(544.2809, 745.58) 1 543.2851 543.2851@2.8303363 - 493.2472@2.8673272 2.8673272 (492.2399, 1305.39) 1 493.2472 493.2472@2.8673272 - 371.1261@2.8773246 2.8773246 (370.1189, 1227.79) 1 371.1261 371.1261@2.8773246 - 96.0212@2.9295688 2.9295688 (95.01405, 4589.465) 2 96.0212 96.0212@2.9295688 - 499.2953@2.9393098 2.9393098 (498.288, 2142.5) 1 499.2953 499.2953@2.9393098 - 495.2652@3.0046415 3.0046415 (494.25775, 2394.39)(495.2626, 956.72) 2 495.2652 495.2652@3.0046415 - 654.2014@3.0202906 3.0202906 (653.1942, 2035.44)(654.1987, 914.01) 1 654.2014 654.2014@3.0202906 - 432.0283@3.0642807 3.0642807 (431.021, 1148.77) 1 432.0283 432.0283@3.0642807 - 223.0847@3.2642386 3.2642386 (222.0774, 2469.02)(223.0812, 727.22) 1 223.0847 223.0847@3.2642386 - 263.0328@3.2992318 3.2992318 (262.0255, 2105.8) 1 263.0328 263.0328@3.2992318 - 555.2391@3.411211 3.411211 (554.2318, 2405.8) 1 555.2391 555.2391@3.411211 - 88.0159@3.5175629 3.5175629 (175.0227, 1082.89)(87.00874, 7801.9443)(88.0122, 570.95) 5 88.0159 88.0159@3.5175629 - 617.2108@3.5921822 3.5921822 (616.2036, 1622.59) 1 617.2108 617.2108@3.5921822 - 999.5961@3.6481745 3.6481745 (998.5888, 1579.75) 1 999.5961 999.5961@3.6481745 - 1022.5776@3.652174 3.652174 (1021.5703, 1309.86) 1 1022.5776 1022.5776@3.652174 - 584.2732@3.6941686 3.6941686 (583.2659, 2095.09)(584.2696, 684.88) 1 584.2732 584.2732@3.6941686 - 625.2881@3.8391526 3.8391526 (624.2809, 1553.2) 1 625.2881 625.2881@3.8391526 - 581.2624@3.8411524 3.8411524 (580.2551, 1473.69) 1 581.2624 581.2624@3.8411524 - 624.2295@3.9142952 3.9142952 (623.22076, 1067.31) 2 624.2295 624.2295@3.9142952 - 613.3033@3.9181457 3.9181457 (612.296, 1336.63)(613.3006, 900.92) 1 613.3033 613.3033@3.9181457 - 698.348@3.929145 3.929145 (697.3407, 1452.07) 1 698.348 698.348@3.929145 - 550.2774@3.9971402 3.9971402 (549.2701, 1367.03) 1 550.2774 550.2774@3.9971402 - 622.2881@4.0061398 4.0061398 (621.2808, 2243.33)(622.2834, 868.6) 1 622.2881 622.2881@4.0061398 - 1587.8147@4.0101395 4.0101395 (1586.8074, 1269.6)(1587.8066, 958.49)(1588.8248, 1122.41)(1589.8273, 562.51) 1 1587.8147 1587.8147@4.0101395 - 1050.5471@4.0111394 4.0111394 (1049.5399, 11386.52)(1050.5437, 5985.66)(1051.5546, 12770.57)(1052.5585, 6866.93)(1053.5594, 3302.48) 1 1050.5471 1050.5471@4.0111394 - 1028.5654@4.0121393 4.0121393 (1027.5581, 13869.92)(1028.5614, 8101.98)(1029.5719, 12880.41)(1030.5751, 6779.27)(1031.577, 2848.68)(1032.578, 886.51) 1 1028.5654 1028.5654@4.0121393 - 1108.5049@4.015139 4.015139 (1107.4976, 1929.0)(1108.4999, 1129.57)(1109.5095, 1654.26) 1 1108.5049 1108.5049@4.015139 - 758.339@4.027138 4.027138 (757.3317, 1238.15)(758.335, 757.85) 1 758.339 758.339@4.027138 - 397.9419@4.0311384 4.0311384 (396.9347, 1201.06) 1 397.9419 397.9419@4.0311384 - 758.2916@4.034138 4.034138 (757.2843, 2596.39)(758.2872, 1301.76)(759.3018, 1615.81) 1 758.2916 758.2916@4.034138 - 446.0849@4.2751327 4.2751327 (445.0776, 1925.33) 1 446.0849 446.0849@4.2751327 - 716.2443@4.3241334 4.3241334 (715.237, 1529.2)(716.2423, 999.09) 1 716.2443 716.2443@4.3241334 - 613.2887@4.3261337 4.3261337 (612.2814, 2710.44)(613.2839, 1042.24) 1 613.2887 613.2887@4.3261337 - 559.2983@4.328554 4.328554 (558.2915, 1861.5549) 2 559.2983 559.2983@4.328554 - 317.8377@4.5470314 4.5470314 (316.8309, 1144.02) 2 317.8377 317.8377@4.5470314 - 1474.8583@4.6192527 4.6192527 (1473.8516, 1345.1499)(1474.8561, 816.67334)(1475.8506, 2137.7732)(1476.853, 1032.4266)(1477.8464, 1907.89)(1478.8525, 886.74) 3 1474.8583 1474.8583@4.6192527 - 678.8914@4.6262717 4.6262717 (677.8841, 1532.9275) 4 678.8914 678.8914@4.6262717 - 1425.3636@4.640612 4.640612 (1424.3557, 2543.9998)(1425.3566, 751.37665)(1426.3507, 895.6681) 9 1425.3636 1425.3636@4.640612 - 1077.5594@4.6543775 4.6543775 (1076.5515, 1148.6025) 4 1077.5594 1077.5594@4.6543775 - 850.5545@5.389719 5.389719 (849.547, 2422.15) 2 850.5545 850.5545@5.389719 - 200.0409@7.1817355 7.1817355 (199.0336, 926.29) 1 200.0409 200.0409@7.1817355 - 259.1108@0.8104018 0.8104018 (258.1035, 2903.66) 1 259.1108 259.1108@0.8104018 - 328.1927@0.8213926 0.8213926 (327.1874, 600.74)(309.1745, 4437.64)(310.1776, 1050.74) 1 328.1927 328.1927@0.8213926 - 231.0791@0.85036796 0.85036796 (230.0718, 2134.24) 1 231.0791 231.0791@0.85036796 - 841.0786@0.8522769 0.8522769 (840.0705, 2841.075)(841.07336, 1173.6951)(842.0695, 957.02) 2 841.0786 841.0786@0.8522769 - 864.1531@0.85227627 0.85227627 (863.14624, 2482.9048)(864.1496, 1093.875) 2 864.1531 864.1531@0.85227627 - 686.3416@1.0430927 1.0430927 (685.333, 1339.3234)(686.3347, 709.74)(687.3314, 1647.42) 3 686.3416 686.3416@1.0430927 - 323.2278@1.059181 1.059181 (322.2205, 2742.16)(323.2213, 1353.03) 1 323.2278 323.2278@1.059181 - 786.4125@1.0761652 1.0761652 (785.4052, 844.03)(786.4175, 689.29) 1 786.4125 786.4125@1.0761652 - 618.2822@1.0763626 1.0763626 (617.2749, 2800.0332)(618.27954, 1242.1633)(619.2828, 5585.1167)(620.2861, 2047.0499)(621.2854, 4814.0664)(622.2883, 1499.7)(623.3034, 1506.32) 3 618.2822 618.2822@1.0763626 - 692.3122@1.0805513 1.0805513 (691.30145, 1210.9867)(692.306, 808.03)(693.3126, 1331.44) 3 692.3122 692.3122@1.0805513 - 816.4015@1.0771642 1.0771642 (815.3943, 912.99)(816.3921, 533.96) 1 816.4015 816.4015@1.0771642 - 576.2614@1.0781633 1.0781633 (575.2542, 1901.61)(576.2503, 837.89)(577.2437, 2528.95)(578.2536, 820.86) 1 576.2614 576.2614@1.0781633 - 652.2883@1.0812016 1.0812016 (651.2755, 1706.775)(652.2815, 759.39)(653.2808, 1367.96)(633.2739, 1546.22) 2 652.2883 652.2883@1.0812016 - 704.3918@1.0841577 1.0841577 (703.3845, 1365.45)(704.4015, 782.23)(705.3842, 1048.71) 1 704.3918 704.3918@1.0841577 - 485.1263@1.0914302 1.0914302 (520.0985, 1199.87)(484.1203, 2448.4)(485.1206, 1202.66) 2 485.1263 485.1263@1.0914302 - 428.0524@1.1104059 1.1104059 (427.0456, 2233.055) 2 428.0524 428.0524@1.1104059 - 282.1463@1.1126163 1.1126163 (563.2787, 989.76)(317.112, 574.16)(281.13898, 5210.502)(282.14246, 1301.1875) 5 282.1463 282.1463@1.1126163 - 238.12@1.1141295 1.1141295 (237.1128, 6233.49)(238.1153, 1340.5)(219.1016, 2378.48) 1 238.12 238.12@1.1141295 - 409.1269@1.1181257 1.1181257 (408.1197, 1138.86) 1 409.1269 409.1269@1.1181257 - 296.1244@1.1532292 1.1532292 (331.0927, 1350.62)(295.119, 2239.3367)(296.1249, 715.37) 3 296.1244 296.1244@1.1532292 - 202.1204@1.1211228 1.1211228 (201.1131, 3479.72)(202.1172, 668.97)(203.1075, 3728.67) 1 202.1204 202.1204@1.1211228 - 475.151@1.1231209 1.1231209 (474.1415, 812.39)(456.1341, 1703.81) 1 475.151 475.151@1.1231209 - 1016.7859@1.1271173 1.1271173 (1015.7786, 1993.87)(1016.7841, 1150.47) 1 1016.7859 1016.7859@1.1271173 - 412.0578@1.1303799 1.1303799 (447.0254, 1367.9)(411.05048, 1563.78) 2 412.0578 412.0578@1.1303799 - 138.0679@1.1522145 1.1522145 (275.12823, 2980.81)(137.06061, 3151.53)(138.0629, 786.49) 2 138.0679 138.0679@1.1522145 - 516.3055@1.1510943 1.1510943 (515.2983, 913.78) 1 516.3055 516.3055@1.1510943 - 176.0485@1.1560895 1.1560895 (175.0412, 948.41) 1 176.0485 176.0485@1.1560895 - 186.1251@1.1600858 1.1600858 (371.242, 1011.08)(185.118, 3613.13) 1 186.1251 186.1251@1.1600858 - 194.0581@1.165081 1.165081 (193.0508, 1799.75)(194.0495, 653.29) 1 194.0581 194.0581@1.165081 - 686.5099@1.165081 1.165081 (685.5026, 1906.06)(686.5085, 1031.96) 1 686.5099 686.5099@1.165081 - 338.1763@1.1937292 1.1937292 (337.17108, 4135.9697)(338.16754, 1283.865) 2 338.1763 338.1763@1.1937292 - 726.4283@1.1760706 1.1760706 (725.421, 1069.66) 1 726.4283 726.4283@1.1760706 - 328.2248@1.1893053 1.1893053 (327.2171, 22628.84)(328.22055, 5038.66) 2 328.2248 328.2248@1.1893053 - 766.5369@1.1922009 1.1922009 (765.5303, 4210.885)(766.5339, 2185.855) 2 766.5369 766.5369@1.1922009 - 348.191@1.1367245 1.1367245 (347.1838, 3908.4448)(348.1818, 727.88)(329.1716, 3404.02)(330.1732, 1175.93) 2 348.191 348.191@1.1367245 - 310.1411@1.1949164 1.1949164 (309.13446, 2254.7534)(310.1262, 887.45) 3 310.1411 310.1411@1.1949164 - 324.1928@1.1933645 1.1933645 (359.16064, 2538.336)(323.18564, 15238.984)(324.1894, 3445.254)(325.1856, 22786.7)(326.18854, 4760.62)(327.18243, 2395.715) 5 324.1928 324.1928@1.1933645 - 458.1625@1.2020454 1.2020454 (457.1553, 1503.14)(458.1656, 972.6) 1 458.1625 458.1625@1.2020454 - 256.1309@1.2041783 1.2041783 (255.1234, 2503.1)(256.1278, 1057.43) 2 256.1309 256.1309@1.2041783 - 214.0484@1.2040436 1.2040436 (213.0411, 1656.56) 1 214.0484 214.0484@1.2040436 - 410.0614@1.2061975 1.2061975 (409.05353, 2863.885)(410.05756, 804.615)(411.05066, 826.51)(391.047, 768.01) 2 410.0614 410.0614@1.2061975 - 98.0368@1.1948012 1.1948012 (195.0656, 3896.4448)(196.06851, 892.75)(97.02935, 3121.6099) 2 98.0368 98.0368@1.1948012 - 219.9682@1.2060416 1.2060416 (218.9606, 5700.31)(200.9516, 1731.32) 1 219.9682 219.9682@1.2060416 - 210.0906@1.2070405 1.2070405 (419.1761, 1924.22)(209.0819, 3225.39)(210.082, 757.63) 1 210.0906 210.0906@1.2070405 - 294.1832@1.1600766 1.1600766 (293.17596, 15126.641)(294.17914, 3412.54) 2 294.1832 294.1832@1.1600766 - 278.1144@1.1772795 1.1772795 (277.10754, 1990.57)(278.1103, 1032.07)(259.0976, 846.13) 4 278.1144 278.1144@1.1772795 - 130.0632@1.2080396 1.2080396 (129.0559, 3628.0) 1 130.0632 130.0632@1.2080396 - 422.1933@1.2096964 1.2096964 (457.1602, 1558.33)(458.1597, 800.34)(421.18677, 3326.015)(422.19818, 1482.155) 2 422.1933 422.1933@1.2096964 - 322.1318@1.2110368 1.2110368 (321.1245, 2403.22)(322.118, 1055.32)(323.1116, 1420.64) 1 322.1318 322.1318@1.2110368 - 288.1323@1.2106932 1.2106932 (287.12384, 2246.2651)(288.12436, 789.11) 2 288.1323 288.1323@1.2106932 - 285.043@1.2126935 1.2126935 (320.0121, 1491.55)(284.0359, 1939.25)(285.04495, 1279.52) 2 285.043 285.043@1.2126935 - 322.0234@1.217031 1.217031 (321.0161, 1676.0)(322.0072, 582.64) 1 322.0234 322.0234@1.217031 - 320.0257@1.2190291 1.2190291 (319.0184, 1166.21) 1 320.0257 320.0257@1.2190291 - 506.147@1.2470019 1.2470019 (505.1397, 1579.85) 1 506.147 506.147@1.2470019 - 388.1298@1.252996 1.252996 (387.1225, 1244.7)(388.1252, 845.7) 1 388.1298 388.1298@1.252996 - 384.1192@1.2567694 1.2567694 (383.11197, 4926.003)(384.11682, 1023.0926)(385.10852, 2015.63) 4 384.1192 384.1192@1.2567694 - 60.0212@1.372878 1.372878 (59.0139, 1056.8) 1 60.0212 60.0212@1.372878 - 751.5406@1.5356758 1.5356758 (750.5331, 1224.5901)(751.5378, 685.77) 2 751.5406 751.5406@1.5356758 - 314.0185@1.6356156 1.6356156 (313.0113, 3630.04)(314.0141, 609.31) 1 314.0185 314.0185@1.6356156 - 232.0426@1.6406106 1.6406106 (231.0354, 1817.92) 1 232.0426 232.0426@1.6406106 - 122.0369@2.114155 2.114155 (121.0296, 5649.88)(122.0265, 786.05) 1 122.0369 122.0369@2.114155 - 204.0992@2.1161532 2.1161532 (407.1952, 640.28)(203.0915, 2351.6)(204.0919, 537.93) 1 204.0992 204.0992@2.1161532 - 332.1472@2.15325 2.15325 (367.11652, 3669.7039)(368.1203, 1364.6951)(369.1231, 3317.1152)(331.14166, 4856.4463)(332.1368, 3089.96)(313.1278, 779.63) 5 332.1472 332.1472@2.15325 - 190.0825@2.1591148 2.1591148 (189.0752, 2393.7) 1 190.0825 190.0825@2.1591148 - 779.534@2.1699812 2.1699812 (778.5277, 1923.075)(779.5316, 1123.95) 2 779.534 779.534@2.1699812 - 283.9993@2.4668622 2.4668622 (282.992, 1240.31) 1 283.9993 283.9993@2.4668622 - 200.0686@2.5308156 2.5308156 (199.0596, 789.11)(181.0508, 14561.27)(182.0536, 2242.78) 1 200.0686 200.0686@2.5308156 - 191.0579@2.548803 2.548803 (190.0506, 2671.64) 1 191.0579 191.0579@2.548803 - 238.013@2.6217537 2.6217537 (237.0057, 3838.22)(238.0087, 1322.83) 1 238.013 238.013@2.6217537 - 387.851@2.993561 2.993561 (386.8437, 724.61) 1 387.851 387.851@2.993561 - 381.0584@3.0280066 3.0280066 (380.05096, 1193.9651) 2 381.0584 381.0584@3.0280066 - 188.0498@3.0505412 3.0505412 (187.0425, 293892.1)(188.0459, 10904.5) 1 188.0498 188.0498@3.0505412 - 237.017@3.1083713 3.1083713 (236.00964, 14342.455)(237.0118, 969.71)(238.0074, 4957.89) 2 237.017 237.017@3.1083713 - 466.1301@3.11686 3.11686 (465.12262, 1880.775) 2 466.1301 466.1301@3.11686 - 548.1754@3.1275194 3.1275194 (547.1681, 2936.74)(548.1707, 753.69) 1 548.1754 548.1754@3.1275194 - 568.156@3.132518 3.132518 (567.1487, 1748.69) 1 568.156 568.156@3.132518 - 770.1933@3.1345177 3.1345177 (769.1861, 2910.76)(770.1856, 1033.15) 1 770.1933 770.1933@3.1345177 - 673.1271@3.136517 3.136517 (672.1198, 1556.96)(673.1199, 518.59) 1 673.1271 673.1271@3.136517 - 291.0278@3.1395164 3.1395164 (290.0205, 1282.01) 1 291.0278 291.0278@3.1395164 - 318.0007@3.1408696 3.1408696 (316.99326, 3800.0698)(318.00055, 944.15497) 2 318.0007 318.0007@3.1408696 - 312.1758@3.1435153 3.1435153 (311.1685, 67357.7)(312.1721, 14167.25)(313.1686, 3956.06)(314.168, 641.34) 1 312.1758 312.1758@3.1435153 - 266.1555@3.1435153 3.1435153 (265.1483, 7357.63)(266.1514, 1784.34) 1 266.1555 266.1555@3.1435153 - 276.989@3.1423697 3.1423697 (275.98215, 7052.485)(276.98596, 1056.1)(257.9686, 1017.16) 2 276.989 276.989@3.1423697 - 422.1345@3.1423693 3.1423693 (421.12695, 1390.7549) 2 422.1345 422.1345@3.1423693 - 983.2184@3.145515 3.145515 (982.2111, 1301.38) 1 983.2184 983.2184@3.145515 - 292.0235@3.145515 3.145515 (291.0162, 1872.6) 1 292.0235 292.0235@3.145515 - 339.8998@3.145515 3.145515 (338.8925, 10557.58)(339.8953, 666.82)(340.8893, 10251.32)(341.8923, 1343.65)(342.8869, 3546.65)(343.8898, 178.69) 1 339.8998 339.8998@3.145515 - 1100.0588@3.1465147 3.1465147 (1099.0515, 2180.46)(1100.056, 774.53) 1 1100.0588 1100.0588@3.1465147 - 534.1123@3.1465147 3.1465147 (533.105, 2224.42)(534.1083, 737.24) 1 534.1123 534.1123@3.1465147 - 201.9958@3.1465147 3.1465147 (200.9885, 3201.43)(201.9889, 1137.88) 1 201.9958 201.9958@3.1465147 - 273.981@3.1438694 3.1438694 (272.9737, 7046.16)(273.97668, 1948.645)(274.9831, 900.59) 2 273.981 273.981@3.1438694 - 380.0076@3.1453695 3.1453695 (379.00006, 3527.655)(380.00287, 1177.72) 2 380.0076 380.0076@3.1453695 - 384.1136@3.1475146 3.1475146 (383.1063, 951.32) 1 384.1136 384.1136@3.1475146 - 437.0978@3.1495142 3.1495142 (436.0905, 1251.52) 1 437.0978 437.0978@3.1495142 - 560.2773@3.1580555 3.1580555 (559.2693, 1564.9033)(560.2714, 692.0633) 3 560.2773 560.2773@3.1580555 - 528.1353@3.6075203 3.6075203 (527.1281, 2322.19)(528.1328, 930.83) 1 528.1353 528.1353@3.6075203 - 353.0019@3.6075203 3.6075203 (351.9946, 2073.96) 1 353.0019 353.0019@3.6075203 - 408.0209@3.610521 3.610521 (407.0136, 2097.8) 1 408.0209 408.0209@3.610521 - 383.0821@4.395169 4.395169 (382.0749, 1662.91) 1 383.0821 383.0821@4.395169 - 176.032@4.406596 4.406596 (175.02495, 5583.365)(176.0355, 512.06) 2 176.032 176.032@4.406596 - 396.0863@4.4080954 4.4080954 (395.07706, 4020.935)(396.0826, 1226.44) 2 396.0863 396.0863@4.4080954 - 1258.218@4.400176 4.400176 (1257.2107, 1384.03)(1258.2184, 762.75) 1 1258.218 1258.218@4.400176 - 397.9931@4.4011774 4.4011774 (396.9858, 2412.86)(397.9897, 793.67) 1 397.9931 397.9931@4.4011774 - 453.0121@4.4011774 4.4011774 (452.0048, 1744.07) 1 453.0121 453.0121@4.4011774 - 122.037@4.4031806 4.4031806 (121.0297, 8928.92)(122.0278, 526.22) 1 122.037 122.037@4.4031806 - 361.0644@4.4085984 4.4085984 (360.05743, 4066.27)(361.0613, 1152.93) 2 361.0644 361.0644@4.4085984 - 438.9962@4.4041824 4.4041824 (437.989, 2508.06)(438.9905, 781.0)(439.9956, 960.15) 1 438.9962 438.9962@4.4041824 - 686.1067@4.4041824 4.4041824 (685.0994, 2799.66)(686.103, 623.37) 1 686.1067 686.1067@4.4041824 - 996.1288@4.406185 4.406185 (995.1215, 1499.87)(996.1214, 974.75) 1 996.1288 996.1288@4.406185 - 506.9838@4.406185 4.406185 (505.9765, 1116.02) 1 506.9838 506.9838@4.406185 - 519.7573@4.5971484 4.5971484 (518.7501, 1896.78) 4 519.7573 519.7573@4.5971484 - 674.8949@4.613523 4.613523 (673.8876, 871.45) 1 674.8949 674.8949@4.613523 - 644.9058@4.615848 4.615848 (643.8985, 1650.6566)(644.902, 664.65) 3 644.9058 644.9058@4.615848 - 590.16@5.161042 5.161042 (589.1532, 3381.9102)(590.15674, 1052.5) 2 590.16 590.16@5.161042 - 342.0479@5.1577992 5.1577992 (341.0406, 1936.14) 1 342.0479 342.0479@5.1577992 - 726.1355@5.1625423 5.1625423 (725.1283, 1291.99) 2 726.1355 726.1355@5.1625423 - 488.0511@5.163543 5.163543 (487.0438, 5016.455)(488.0473, 952.27) 2 488.0511 488.0511@5.163543 - 921.5842@5.3845124 5.3845124 (920.577, 1531.45)(921.5817, 784.02) 1 921.5842 921.5842@5.3845124 - 925.5514@5.4523373 5.4523373 (924.54114, 1081.62) 2 925.5514 925.5514@5.4523373 - 124.0347@5.4928946 5.4928946 (123.0274, 3463.11)(124.0343, 532.98) 1 124.0347 124.0347@5.4928946 - 269.0727@5.6795187 5.6795187 (268.065, 3853.845)(269.0738, 904.73) 2 269.0727 269.0727@5.6795187 - 1010.5472@5.6796174 5.6796174 (1009.5399, 1325.51)(1010.5227, 771.86) 1 1010.5472 1010.5472@5.6796174 - 436.209@5.814503 5.814503 (435.2015, 1799.6632)(436.20575, 779.27) 3 436.209 436.209@5.814503 - 320.1625@5.818209 5.818209 (319.1552, 1302.76) 1 320.1625 320.1625@5.818209 - 833.4713@5.833614 5.833614 (832.4609, 1342.89)(833.46344, 626.52)(834.4607, 940.53) 3 833.4713 833.4713@5.833614 - 829.4743@5.818209 5.818209 (828.467, 2209.4)(829.4715, 1053.07)(830.4751, 1301.3) 1 829.4743 829.4743@5.818209 - 768.4597@5.838701 5.838701 (767.4514, 1565.095)(768.4505, 1321.5)(769.4545, 787.32) 2 768.4597 768.4597@5.838701 - 892.5483@5.8221397 5.8221397 (891.5414, 2806.88)(892.5512, 2639.85)(893.5518, 1471.33) 2 892.5483 892.5483@5.8221397 - 350.2088@5.818236 5.818236 (349.20148, 1438.225) 2 350.2088 350.2088@5.818236 - 765.4509@5.824236 5.824236 (764.4437, 1508.11)(765.4489, 694.47) 1 765.4509 765.4509@5.824236 - 927.5696@5.8248835 5.8248835 (926.56506, 1317.395)(927.5698, 741.13)(928.5836, 859.06) 2 927.5696 927.5696@5.8248835 - 743.4364@5.826245 5.826245 (742.4291, 1897.79)(743.4304, 733.2)(744.4425, 905.64) 1 743.4364 743.4364@5.826245 - 963.5336@5.827249 5.827249 (962.5263, 1173.78)(963.5313, 696.53)(964.5336, 1018.74) 1 963.5336 963.5336@5.827249 - 889.5284@5.830487 5.830487 (888.52264, 1586.1066)(889.52765, 920.37006)(890.5381, 2009.42)(891.5401, 1338.33)(892.5495, 1145.7) 3 889.5284 889.5284@5.830487 - 717.4218@5.8312674 5.8312674 (716.4145, 1613.69)(717.4182, 917.29) 1 717.4218 717.4218@5.8312674 - 907.5388@5.817278 5.817278 (906.5325, 1431.475)(907.5362, 798.8025)(908.5459, 1419.4268)(909.5491, 877.62)(910.5335, 987.79) 4 907.5388 907.5388@5.817278 - 783.454@5.847168 5.847168 (782.4531, 1229.2999)(783.45825, 847.75)(784.4473, 597.25) 3 783.454 783.454@5.847168 - 757.4481@5.8329086 5.8329086 (756.4415, 1164.2)(757.4462, 966.31)(758.4305, 1303.17) 2 757.4481 757.4481@5.8329086 - 859.518@5.8342805 5.8342805 (858.5101, 1548.88)(859.5167, 992.35)(860.523, 1096.51)(840.5007, 1161.87) 1 859.518 859.518@5.8342805 - 948.5375@5.846737 5.846737 (947.531, 1225.2849)(948.53845, 959.85)(949.5444, 706.38) 2 948.5375 948.5375@5.846737 - 883.5317@5.8294344 5.8294344 (882.5259, 1311.9551)(883.52747, 846.44)(884.5441, 1524.41)(864.5158, 1519.42)(865.5158, 882.37)(866.5267, 1704.91)(867.529, 849.23) 2 883.5317 883.5317@5.8294344 - 914.5348@5.838299 5.838299 (913.5275, 1551.11) 1 914.5348 914.5348@5.838299 - 847.491@5.8433213 5.8433213 (846.4837, 1057.94)(847.482, 795.68) 1 847.491 847.491@5.8433213 - 428.2045@5.8483443 5.8483443 (427.1972, 1269.08) 1 428.2045 428.2045@5.8483443 - 368.2198@5.848916 5.848916 (367.21292, 2282.0)(368.2155, 974.88) 4 368.2198 368.2198@5.848916 - 957.5483@5.854444 5.854444 (956.54004, 964.74005)(957.5482, 750.875)(958.552, 985.51) 3 957.5483 957.5483@5.854444 - 404.1833@5.855376 5.855376 (403.176, 1093.15) 1 404.1833 404.1833@5.855376 - 412.2098@5.8607025 5.8607025 (411.2023, 1833.6533) 3 412.2098 412.2098@5.8607025 - 350.2087@5.8605456 5.8605456 (349.20148, 2219.935)(350.2051, 907.72)(331.1899, 1606.53)(332.1956, 883.77) 4 350.2087 350.2087@5.8605456 - 436.2086@5.86512 5.86512 (435.20114, 2262.7366)(436.20474, 823.95337) 3 436.2086 436.2086@5.86512 - 873.5378@5.9146495 5.9146495 (872.5305, 1489.72)(873.5338, 775.07) 1 873.5378 873.5378@5.9146495 - 719.4348@6.314737 6.314737 (718.4275, 939.08) 1 719.4348 719.4348@6.314737 - 763.3907@6.478918 6.478918 (762.38354, 1570.48) 2 763.3907 763.3907@6.478918 - 771.4164@6.6121497 6.6121497 (770.4091, 1838.1066)(771.4122, 1027.5159) 6 771.4164 771.4164@6.6121497 - 597.3263@7.3174987 7.3174987 (596.3194, 2517.6216)(597.32404, 869.8884)(598.3337, 923.34) 6 597.3263 597.3263@7.3174987 - 413.1432@8.191373 8.191373 (412.1369, 1512.525) 2 413.1432 413.1432@8.191373 - 274.9712@0.7247031 0.7247031 (273.9639, 2300.19) 1 274.9712 274.9712@0.7247031 - 192.9588@0.7297079 0.7297079 (191.9516, 1665.41) 1 192.9588 192.9588@0.7297079 - 561.9854@0.7307089 0.7307089 (560.9781, 2818.07) 1 561.9854 561.9854@0.7307089 - 563.9972@0.73170984 0.73170984 (562.99, 1317.67) 1 563.9972 563.9972@0.73170984 - 242.9843@0.7367146 0.7367146 (241.977, 1392.85) 1 242.9843 242.9843@0.7367146 - 311.846@0.7377156 0.7377156 (310.8387, 1493.89) 1 311.846 311.846@0.7377156 - 213.067@0.73871654 0.73871654 (212.0597, 1451.1) 1 213.067 213.067@0.73871654 - 320.0549@0.7689897 0.7689897 (319.04825, 1846.6849)(320.0446, 688.36) 2 320.0549 320.0549@0.7689897 - 499.9378@0.7687458 0.7687458 (498.9305, 1310.69) 1 499.9378 499.9378@0.7687458 - 246.0564@0.7948841 0.7948841 (245.04878, 1850.472) 5 246.0564 246.0564@0.7948841 - 346.0624@0.79777443 0.79777443 (345.0551, 2770.96)(346.0581, 828.54) 1 346.0624 346.0624@0.79777443 - 733.9499@0.79777443 0.79777443 (732.9426, 941.64) 1 733.9499 733.9499@0.79777443 - 80.998@0.79977643 0.79977643 (79.9907, 1275.56) 1 80.998 80.998@0.79977643 - 232.0758@0.79977643 0.79977643 (231.0686, 1609.76) 1 232.0758 232.0758@0.79977643 - 639.0271@0.79977643 0.79977643 (638.0198, 2089.96) 1 639.0271 639.0271@0.79977643 - 394.1118@0.8217985 0.8217985 (393.1045, 1491.28) 1 394.1118 394.1118@0.8217985 - 479.1638@0.82380056 0.82380056 (478.1565, 3381.23)(479.1605, 1106.45) 1 479.1638 479.1638@0.82380056 - 560.341@0.8288056 0.8288056 (559.3337, 6186.54)(560.3368, 2181.29)(561.3349, 947.68) 1 560.341 560.341@0.8288056 - 760.4971@0.8288056 0.8288056 (759.4898, 2937.24)(760.4922, 1483.49) 1 760.4971 760.4971@0.8288056 - 582.3223@0.8288056 0.8288056 (581.315, 4504.68)(582.3182, 1666.55) 1 582.3223 582.3223@0.8288056 - 673.2378@0.8288056 0.8288056 (672.2305, 1594.71) 1 673.2378 673.2378@0.8288056 - 97.9673@0.8348117 0.8348117 (96.96, 11501.27) 1 97.9673 97.9673@0.8348117 - 554.2913@0.8358127 0.8358127 (553.284, 12038.88)(554.2886, 3229.16)(555.2826, 1830.86) 1 554.2913 554.2913@0.8358127 - 508.1404@0.8378148 0.8378148 (507.1331, 2703.53)(508.1388, 1209.71) 1 508.1404 508.1404@0.8378148 - 208.0045@0.8408178 0.8408178 (206.9972, 1064.49) 1 208.0045 208.0045@0.8408178 - 308.0554@0.8528301 0.8528301 (307.0473, 3313.17)(289.0378, 8655.54)(290.0404, 1161.83) 1 308.0554 308.0554@0.8528301 - 512.004@0.8938726 0.8938726 (510.9967, 1784.17) 1 512.004 512.004@0.8938726 - 553.0913@0.9168968 0.9168968 (552.084, 1729.01) 1 553.0913 553.0913@0.9168968 - 589.9752@0.9319127 0.9319127 (588.968, 1016.26) 1 589.9752 589.9752@0.9319127 - 308.0552@0.9649481 0.9649481 (307.048, 2679.16) 1 308.0552 308.0552@0.9649481 - 509.0651@0.9939796 0.9939796 (508.0578, 7149.37)(509.0617, 1523.69) 1 509.0651 509.0651@0.9939796 - 522.0596@0.9959818 0.9959818 (521.0524, 3149.5) 1 522.0596 522.0596@0.9959818 - 565.3499@1.017005 1.017005 (564.3426, 1252.65) 1 565.3499 565.3499@1.017005 - 486.2868@1.0240126 1.0240126 (485.2795, 1540.91) 1 486.2868 486.2868@1.0240126 - 1431.2714@1.025671 1.025671 (1430.264, 1434.9275)(1431.2617, 2229.4534)(1432.2618, 2473.95)(1433.2614, 2336.827)(1434.2603, 1811.4849) 4 1431.2714 1431.2714@1.025671 - 1505.2893@1.0411841 1.0411841 (1504.2833, 950.19336)(1505.2805, 1397.6799)(1506.2811, 1601.39)(1507.284, 1308.51) 3 1505.2893 1505.2893@1.0411841 - 397.2733@1.0520437 1.0520437 (396.266, 1980.65)(397.2689, 847.33) 1 397.2733 397.2733@1.0520437 - 578.9492@1.0638187 1.0638187 (577.9436, 6251.485)(578.945, 1640.45) 2 578.9492 578.9492@1.0638187 - 294.2564@1.0640571 1.0640571 (293.2491, 2664.04) 1 294.2564 294.2564@1.0640571 - 253.9881@1.0680617 1.0680617 (252.9808, 1040.41) 1 253.9881 253.9881@1.0680617 - 222.0359@1.0750695 1.0750695 (221.0286, 1764.34) 1 222.0359 222.0359@1.0750695 - 414.2496@1.0770717 1.0770717 (413.2423, 2136.21) 1 414.2496 414.2496@1.0770717 - 630.461@1.0790739 1.0790739 (629.4537, 1136.61) 1 630.461 630.461@1.0790739 - 516.2651@1.0843006 1.0843006 (515.2605, 1687.595)(516.2684, 803.43)(517.2676, 1779.0) 2 516.2651 516.2651@1.0843006 - 486.2301@1.0830785 1.0830785 (485.2229, 2040.54) 1 486.2301 486.2301@1.0830785 - 584.331@1.0827359 1.0827359 (583.3256, 1795.56)(584.3174, 787.43) 2 584.331 584.331@1.0827359 - 524.383@1.0883706 1.0883706 (523.37604, 1616.1934)(524.3756, 710.37) 3 524.383 524.383@1.0883706 - 454.347@1.101797 1.101797 (453.3427, 3874.845)(454.34634, 1624.9601)(455.3447, 3313.15) 2 454.347 454.347@1.101797 - 350.2452@1.091222 1.091222 (349.23724, 2253.6748)(350.2406, 1216.0) 2 350.2452 350.2452@1.091222 - 356.2906@1.1161159 1.1161159 (355.2833, 1497.83) 1 356.2906 356.2906@1.1161159 - 457.2261@1.1137513 1.1137513 (492.19446, 848.345)(456.22025, 1250.7467) 3 457.2261 457.2261@1.1137513 - 199.086@1.1249228 1.1249228 (433.1426, 1482.96)(198.07727, 2271.1868) 3 199.086 199.086@1.1249228 - 330.0734@1.1281296 1.1281296 (329.0661, 1817.81) 1 330.0734 330.0734@1.1281296 - 299.2536@1.144148 1.144148 (298.2464, 2539.15) 1 299.2536 299.2536@1.144148 - 344.1996@1.1491538 1.1491538 (343.1923, 2522.77) 1 344.1996 344.1996@1.1491538 - 265.9875@1.1791885 1.1791885 (264.9802, 2509.2) 1 265.9875 265.9875@1.1791885 - 554.3267@1.2043599 1.2043599 (553.31964, 1355.4567)(554.3242, 573.47) 3 554.3267 554.3267@1.2043599 - 303.2414@1.2302481 1.2302481 (302.2341, 2320.93) 1 303.2414 303.2414@1.2302481 - 301.0465@1.3594024 1.3594024 (300.0392, 1792.66) 1 301.0465 301.0465@1.3594024 - 478.1395@1.5616504 1.5616504 (477.1323, 1438.14) 1 478.1395 478.1395@1.5616504 - 202.0649@1.5575508 1.5575508 (201.05797, 4262.2266)(202.0608, 1061.51) 3 202.0649 202.0649@1.5575508 - 428.001@1.5735086 1.5735086 (426.9923, 1158.315) 2 428.001 428.001@1.5735086 - 503.181@1.5806742 1.5806742 (502.1737, 1196.56) 1 503.181 503.181@1.5806742 - 503.1814@1.6107115 1.6107115 (502.1741, 1085.5) 1 503.1814 503.1814@1.6107115 - 268.0167@1.6187215 1.6187215 (267.0094, 6406.34) 1 268.0167 268.0167@1.6187215 - 723.5104@1.6367439 1.6367439 (722.5031, 1235.82)(723.5058, 685.48) 1 723.5104 723.5104@1.6367439 - 276.1012@1.6507615 1.6507615 (275.0939, 2052.29) 1 276.1012 276.1012@1.6507615 - 344.1004@1.6537652 1.6537652 (343.0931, 899.05) 1 344.1004 344.1004@1.6537652 - 302.1008@1.7435601 1.7435601 (337.0692, 738.42)(301.09338, 2319.97) 2 302.1008 302.1008@1.7435601 - 779.536@1.8762993 1.8762993 (778.5284, 1519.7343)(779.53076, 1027.0717)(780.538, 1049.0)(781.5362, 320.78) 7 779.536 779.536@1.8762993 - 298.9722@1.8940651 1.8940651 (297.9649, 5917.02) 1 298.9722 298.9722@1.8940651 - 357.1776@2.1153367 2.1153367 (356.1703, 2596.1)(357.1724, 953.7) 1 357.1776 357.1776@2.1153367 - 230.0945@2.1153367 2.1153367 (229.0872, 6916.06) 1 230.0945 230.0945@2.1153367 - 416.2713@2.1164422 2.1164422 (415.26535, 3026.38)(416.2647, 1090.97) 2 416.2713 416.2713@2.1164422 - 478.2754@2.116338 2.116338 (477.2682, 2156.16) 1 478.2754 478.2754@2.116338 - 288.9972@2.1173394 2.1173394 (287.9899, 1291.85) 1 288.9972 288.9972@2.1173394 - 86.0368@2.1173394 2.1173394 (171.0664, 5612.06)(85.0295, 2491.31) 1 86.0368 86.0368@2.1173394 - 197.071@2.1223452 2.1223452 (196.0637, 1467.97) 1 197.071 197.071@2.1223452 - 101.0846@2.1223452 2.1223452 (100.0773, 1350.9) 1 101.0846 101.0846@2.1223452 - 244.1117@2.1273513 2.1273513 (243.1044, 6587.32) 1 244.1117 244.1117@2.1273513 - 372.9829@2.1273513 2.1273513 (371.9756, 1310.44) 1 372.9829 372.9829@2.1273513 - 230.0014@2.1523817 2.1523817 (228.9942, 1665.95)(229.9909, 699.34) 1 230.0014 230.0014@2.1523817 - 428.0939@2.1573875 2.1573875 (427.0867, 837.07) 1 428.0939 428.0939@2.1573875 - 346.0203@2.1623936 2.1623936 (345.0131, 1130.52) 1 346.0203 346.0203@2.1623936 - 205.0738@2.1397452 2.1397452 (240.0503, 783.33)(204.06836, 4089.38)(205.0736, 1081.09)(206.0717, 1782.03) 2 205.0738 205.0738@2.1397452 - 216.0806@2.1844196 2.1844196 (215.0733, 5360.69) 1 216.0806 216.0806@2.1844196 - 141.9831@2.217459 2.217459 (140.9758, 4199.6) 1 141.9831 141.9831@2.217459 - 246.075@2.3015575 2.3015575 (245.0677, 2665.44) 1 246.075 246.075@2.3015575 - 175.8676@2.4367108 2.4367108 (174.8603, 1016.6) 1 175.8676 175.8676@2.4367108 - 279.0799@2.4587352 2.4587352 (278.0726, 4165.49) 1 279.0799 279.0799@2.4587352 - 227.0969@2.5177994 2.5177994 (226.0896, 811.79) 1 227.0969 227.0969@2.5177994 - 91.035@2.5780091 2.5780091 (90.02785, 5169.01)(91.0291, 1021.75) 2 91.035 91.035@2.5780091 - 694.3049@2.8569324 2.8569324 (693.2972, 2236.5532)(694.29956, 893.61) 3 694.3049 694.3049@2.8569324 - 180.0637@2.855132 2.855132 (359.1233, 1263.01)(179.0562, 22913.59)(180.0596, 2262.78) 1 180.0637 180.0637@2.855132 - 591.1427@2.911181 2.911181 (590.1354, 872.4) 1 591.1427 591.1427@2.911181 - 243.9682@2.9412062 2.9412062 (242.9609, 996.29) 1 243.9682 243.9682@2.9412062 - 577.1461@2.9418097 2.9418097 (612.1159, 1016.97)(576.13904, 1433.52) 2 577.1461 577.1461@2.9418097 - 277.9966@2.940443 2.940443 (276.98834, 1116.025) 2 277.9966 277.9966@2.940443 - 425.0739@2.964225 2.964225 (424.0666, 3167.56) 1 425.0739 425.0739@2.964225 - 460.1484@3.0627255 3.0627255 (459.14203, 2169.655) 2 460.1484 460.1484@3.0627255 - 427.0724@3.0202696 3.0202696 (426.0652, 1266.71) 1 427.0724 427.0724@3.0202696 - 459.148@3.0492918 3.0492918 (458.1408, 4669.66)(459.1416, 1779.4) 1 459.148 459.148@3.0492918 - 272.0595@3.1486788 3.1486788 (271.05255, 2321.82) 2 272.0595 272.0595@3.1486788 - 159.0897@3.2114034 3.2114034 (158.0824, 1538.08) 1 159.0897 159.0897@3.2114034 - 177.0462@3.8144825 3.8144825 (176.0388, 1479.0834) 3 177.0462 177.0462@3.8144825 - 253.0948@3.965589 3.965589 (252.0875, 998.36) 1 253.0948 253.0948@3.965589 - 190.8645@4.019577 4.019577 (189.8572, 954.59) 1 190.8645 190.8645@4.019577 - 363.9616@4.0815587 4.0815587 (362.9543, 3453.85) 1 363.9616 363.9616@4.0815587 - 190.8657@4.175521 4.175521 (189.8584, 1075.93) 1 190.8657 190.8657@4.175521 - 565.8099@4.6400266 4.6400266 (564.80286, 2555.5376)(565.7952, 1056.12)(566.8088, 1296.63) 4 565.8099 565.8099@4.6400266 - 875.5258@4.7889442 4.7889442 (874.5185, 1215.08) 1 875.5258 875.5258@4.7889442 - 769.5558@4.858633 4.858633 (768.54944, 1630.06)(769.5558, 903.875) 2 769.5558 769.5558@4.858633 - 781.5967@4.883767 4.883767 (780.5892, 1474.5126)(781.5933, 862.06665) 4 781.5967 781.5967@4.883767 - 521.9164@5.327513 5.327513 (520.9092, 1659.005) 2 521.9164 521.9164@5.327513 - 1609.1249@5.470463 5.470463 (1608.1171, 1389.8201)(1609.1204, 1388.55)(1610.1285, 1134.885) 2 1609.1249 1609.1249@5.470463 - 842.5854@5.490343 5.490343 (841.57764, 1732.555)(842.57056, 1322.315)(843.5842, 834.4) 2 842.5854 842.5854@5.490343 - 909.5936@5.5851808 5.5851808 (908.5863, 1296.6) 1 909.5936 909.5936@5.5851808 - 1274.4492@5.824642 5.824642 (1273.44, 1093.9967) 3 1274.4492 1274.4492@5.824642 - 1406.2498@5.8323565 5.8323565 (1405.2426, 917.0) 1 1406.2498 1406.2498@5.8323565 - 157.0744@5.8318043 5.8318043 (156.0668, 1528.985) 2 157.0744 157.0744@5.8318043 - 760.3732@5.8423204 5.8423204 (759.3659, 1467.12)(760.3714, 689.49) 1 760.3732 760.3732@5.8423204 - 158.0837@5.857266 5.857266 (157.0765, 1382.09) 1 158.0837 158.0837@5.857266 - 1111.1399@5.8420143 5.8420143 (1110.1313, 1660.9033) 3 1111.1399 1111.1399@5.8420143 - 420.0954@6.199859 6.199859 (419.0882, 1169.07) 1 420.0954 420.0954@6.199859 - 140.0578@6.4008913 6.4008913 (139.0506, 1500.91) 1 140.0578 140.0578@6.4008913 - 527.2991@6.6763844 6.6763844 (526.2918, 1038.94) 1 527.2991 527.2991@6.6763844 - 156.982@6.679367 6.679367 (155.9747, 966.5) 1 156.982 156.982@6.679367 - 1134.676@6.7259974 6.7259974 (1133.6722, 1491.72) 2 1134.676 1134.676@6.7259974 - 407.0819@6.7529273 6.7529273 (406.0747, 967.18) 1 407.0819 407.0819@6.7529273 - 610.3282@6.8335667 6.8335667 (609.3209, 5919.415)(610.3237, 1209.375) 2 610.3282 610.3282@6.8335667 - 563.3207@6.8523073 6.8523073 (562.3135, 5730.79) 1 563.3207 563.3207@6.8523073 - 462.0492@7.1760783 7.1760783 (461.042, 1270.35) 1 462.0492 462.0492@7.1760783 - 253.0683@7.1780634 7.1780634 (252.061, 898.67) 1 253.0683 253.0683@7.1780634 - 241.9211@0.72421205 0.72421205 (240.9131, 1901.7) 2 241.9211 241.9211@0.72421205 - 110.0759@0.73369527 0.73369527 (109.0686, 1608.62) 1 110.0759 110.0759@0.73369527 - 575.7003@0.7413877 0.7413877 (574.693, 3017.805) 2 575.7003 575.7003@0.7413877 - 517.8853@0.7726734 0.7726734 (516.878, 1365.01) 1 517.8853 517.8853@0.7726734 - 199.0063@0.7806689 0.7806689 (397.0032, 6649.75)(398.0054, 1381.83)(198.0003, 2089.26) 1 199.0063 199.0063@0.7806689 - 318.0771@0.81265044 0.81265044 (317.0698, 1139.07) 1 318.0771 318.0771@0.81265044 - 366.2036@0.82664216 0.82664216 (365.1963, 1013.04) 1 366.2036 366.2036@0.82664216 - 964.6109@0.838635 0.838635 (963.6036, 813.9) 1 964.6109 964.6109@0.838635 - 208.0769@0.8606218 0.8606218 (207.0696, 1576.37) 1 208.0769 208.0769@0.8606218 - 217.9884@0.868617 0.868617 (216.9811, 8413.44)(217.9848, 801.24) 1 217.9884 217.9884@0.868617 - 468.9524@0.8806096 0.8806096 (467.9451, 866.78) 1 468.9524 468.9524@0.8806096 - 536.0024@0.8878031 0.8878031 (534.9951, 5155.5103)(535.9981, 1261.5967)(536.99023, 818.1867) 3 536.0024 536.0024@0.8878031 - 251.8993@0.9145885 0.9145885 (250.8921, 2052.53) 1 251.8993 251.8993@0.9145885 - 332.977@0.91958535 0.91958535 (331.9697, 1327.8) 1 332.977 332.977@0.91958535 - 670.4998@1.027515 1.027515 (669.4925, 869.26) 1 670.4998 670.4998@1.027515 - 497.9403@1.030513 1.030513 (496.933, 1580.97) 1 497.9403 497.9403@1.030513 - 565.8605@1.0315123 1.0315123 (564.8532, 1535.33) 1 565.8605 565.8605@1.0315123 - 569.8564@1.0325117 1.0325117 (568.8491, 1509.24) 1 569.8564 569.8564@1.0325117 - 296.148@1.0634906 1.0634906 (295.1407, 1833.46) 1 296.148 296.148@1.0634906 - 448.1077@1.0694865 1.0694865 (447.1009, 2034.06)(429.0896, 1610.09) 1 448.1077 448.1077@1.0694865 - 295.1453@1.0724844 1.0724844 (294.138, 2357.83) 1 295.1453 295.1453@1.0724844 - 223.8621@1.0744832 1.0744832 (222.8549, 1222.68) 1 223.8621 223.8621@1.0744832 - 170.1299@1.0794797 1.0794797 (339.2522, 3468.0)(340.2563, 1229.77)(169.1233, 1030.62) 1 170.1299 170.1299@1.0794797 - 560.2802@1.0814782 1.0814782 (595.2516, 2074.5)(596.2587, 965.51)(597.2486, 1715.26)(598.2539, 630.66)(599.2483, 718.02)(559.2702, 1189.91)(560.2905, 913.13)(561.2541, 2134.2)(562.2484, 796.68)(563.2579, 1939.86) 1 560.2802 560.2802@1.0814782 - 584.2825@1.0824775 1.0824775 (583.2745, 1710.35)(565.2651, 2569.6)(566.2642, 1174.39)(567.2666, 2181.05) 1 584.2825 584.2825@1.0824775 - 582.3027@1.0803969 1.0803969 (617.2731, 2347.34)(618.2739, 869.98)(619.2843, 2651.76)(620.2809, 828.89)(621.2861, 2607.01)(581.28973, 1641.81) 2 582.3027 582.3027@1.0803969 - 520.2725@1.0849916 1.0849916 (519.2676, 2278.434)(520.27, 794.64)(521.26385, 2045.4375)(522.2515, 855.37)(501.2534, 2939.43)(502.2463, 932.12)(503.2664, 2698.86)(504.2694, 969.38) 5 520.2725 520.2725@1.0849916 - 658.398@1.1220217 1.1220217 (657.39624, 1627.2567)(658.3999, 950.975) 3 658.398 658.398@1.1220217 - 375.221@1.0864748 1.0864748 (374.2137, 978.91) 1 375.221 375.221@1.0864748 - 700.3543@1.0874741 1.0874741 (699.347, 915.96) 1 700.3543 700.3543@1.0874741 - 560.2298@1.0894727 1.0894727 (559.2225, 958.03)(560.2086, 714.7) 1 560.2298 560.2298@1.0894727 - 442.141@1.0958353 1.0958353 (441.13388, 8286.6)(442.1398, 1963.6)(443.1214, 5389.14)(444.1255, 984.82)(445.1181, 6590.99)(446.1323, 1546.85)(447.1315, 2657.48) 3 442.141 442.141@1.0958353 - 201.1149@1.0924706 1.0924706 (200.1076, 1697.04) 1 201.1149 201.1149@1.0924706 - 620.4267@1.093883 1.093883 (619.41895, 1752.865)(620.4218, 897.76)(601.408, 621.24) 2 620.4267 620.4267@1.093883 - 262.1205@1.1088394 1.1088394 (261.1132, 2030.6699)(262.115, 775.245) 2 262.1205 262.1205@1.1088394 - 228.0361@1.1014643 1.1014643 (227.0288, 2196.5) 1 228.0361 228.0361@1.1014643 - 806.5193@1.1034629 1.1034629 (841.4872, 1705.31)(842.4893, 1152.91)(843.4867, 1463.45)(805.5161, 663.88) 1 806.5193 806.5193@1.1034629 - 400.1776@1.1109595 1.1109595 (399.171, 3370.9902)(400.1739, 1034.965)(401.17303, 3692.415) 3 400.1776 400.1776@1.1109595 - 643.4814@1.1134559 1.1134559 (642.4741, 1471.12) 1 643.4814 643.4814@1.1134559 - 217.1109@1.1264467 1.1264467 (216.1036, 3002.02) 1 217.1109 217.1109@1.1264467 - 712.4422@1.1282239 1.1282239 (711.43896, 1543.6832) 3 712.4422 712.4422@1.1282239 - 184.0728@1.1314431 1.1314431 (367.1375, 946.25)(183.0656, 3178.3) 1 184.0728 184.0728@1.1314431 - 277.1705@1.144434 1.144434 (276.1633, 1629.34) 1 277.1705 277.1705@1.144434 - 550.3884@1.1328716 1.1328716 (585.3597, 828.59)(549.37976, 1241.7) 2 550.3884 550.3884@1.1328716 - 295.2226@1.1774789 1.1774789 (294.2149, 2601.145) 2 295.2226 295.2226@1.1774789 - 307.1866@1.1524283 1.1524283 (306.1793, 1390.8) 1 307.1866 307.1866@1.1524283 - 311.0449@1.1684167 1.1684167 (310.0376, 1022.56) 1 311.0449 311.0449@1.1684167 - 163.0271@1.1734132 1.1734132 (162.0198, 1664.92) 1 163.0271 163.0271@1.1734132 - 351.2128@1.1844051 1.1844051 (386.1812, 1600.32)(350.2064, 1454.9) 1 351.2128 351.2128@1.1844051 - 438.1106@1.1854044 1.1854044 (437.1034, 1287.63) 1 438.1106 438.1106@1.1854044 - 256.0943@1.1953971 1.1953971 (255.087, 1146.05) 1 256.0943 256.0943@1.1953971 - 490.3291@1.2373662 1.2373662 (489.3218, 3548.36)(490.3302, 1520.46) 1 490.3291 490.3291@1.2373662 - 114.068@1.182864 1.182864 (227.12885, 2279.225)(113.0606, 848.58997)(95.0503, 591.62) 2 114.068 114.068@1.182864 - 282.1143@1.2503566 1.2503566 (281.107, 1228.94) 1 282.1143 282.1143@1.2503566 - 172.1099@1.2663802 1.2663802 (171.10255, 6940.4165)(172.1059, 1150.365) 3 172.1099 172.1099@1.2663802 - 412.168@1.2533542 1.2533542 (411.1607, 1817.03)(412.1599, 554.99) 1 412.168 412.168@1.2533542 - 201.1153@1.256352 1.256352 (200.108, 1397.64) 1 201.1153 201.1153@1.256352 - 332.2538@1.3173057 1.3173057 (331.2466, 2328.79) 1 332.2538 332.2538@1.3173057 - 230.171@1.3342927 1.3342927 (229.1637, 2272.03) 1 230.171 230.171@1.3342927 - 332.2555@1.3512794 1.3512794 (331.2482, 2043.46) 1 332.2555 332.2555@1.3512794 - 1041.0457@1.3612716 1.3612716 (1040.0385, 43195.05)(1041.041, 11500.8)(1042.0421, 2798.57) 1 1041.0457 1041.0457@1.3612716 - 450.3333@1.4524816 1.4524816 (449.32623, 1448.035)(450.3286, 792.92) 2 450.3333 450.3333@1.4524816 - 288.1925@1.4282187 1.4282187 (287.1852, 1002.52) 1 288.1925 288.1925@1.4282187 - 610.6572@1.4541979 1.4541979 (609.6499, 1148.0) 1 610.6572 610.6572@1.4541979 - 779.5366@1.618987 1.618987 (778.53015, 1821.6675)(779.5317, 1189.61) 4 779.5366 779.5366@1.618987 - 305.9711@1.7189767 1.7189767 (304.9638, 1683.91) 1 305.9711 305.9711@1.7189767 - 532.306@1.7549456 1.7549456 (531.2987, 2204.76)(532.3029, 810.17) 1 532.306 532.306@1.7549456 - 137.9988@1.7789247 1.7789247 (136.9916, 1144.24) 1 137.9988 137.9988@1.7789247 - 646.2718@1.8858305 1.8858305 (645.2646, 1360.4)(646.2672, 753.26) 1 646.2718 646.2718@1.8858305 - 249.0326@2.023449 2.023449 (248.0253, 2260.17) 2 249.0326 249.0326@2.023449 - 562.3179@2.117622 2.117622 (561.3106, 1345.27) 1 562.3179 562.3179@2.117622 - 246.0892@2.118621 2.118621 (245.0819, 18351.18)(246.0845, 2050.23) 1 246.0892 246.0892@2.118621 - 509.2804@2.118621 2.118621 (508.2731, 1283.08) 1 509.2804 509.2804@2.118621 - 496.2268@2.1535892 2.1535892 (495.2195, 1718.88) 1 496.2268 496.2268@2.1535892 - 370.0077@2.1535892 2.1535892 (369.0005, 1325.84) 1 370.0077 370.0077@2.1535892 - 274.0876@2.2028382 2.2028382 (273.08035, 2352.325) 6 274.0876 274.0876@2.2028382 - 279.9445@2.2564952 2.2564952 (278.9372, 1272.99) 1 279.9445 279.9445@2.2564952 - 391.9848@2.3174393 2.3174393 (390.9775, 1190.86) 1 391.9848 391.9848@2.3174393 - 391.9849@2.3494103 2.3494103 (390.9777, 1440.09) 1 391.9849 391.9849@2.3494103 - 263.0142@2.5182557 2.5182557 (262.0069, 2266.9) 1 263.0142 263.0142@2.5182557 - 946.5144@2.6669555 2.6669555 (945.50867, 998.8876)(946.5054, 804.8567)(947.5064, 868.19) 4 946.5144 946.5144@2.6669555 - 306.1126@2.708613 2.708613 (305.10522, 1686.3301) 2 306.1126 306.1126@2.708613 - 527.2561@2.7490473 2.7490473 (526.2489, 1161.01)(527.2525, 680.12) 1 527.2561 527.2561@2.7490473 - 474.2438@2.756041 2.756041 (473.2365, 945.84) 1 474.2438 474.2438@2.756041 - 154.0129@2.798004 2.798004 (153.0056, 2631.29) 1 154.0129 154.0129@2.798004 - 484.0303@2.880931 2.880931 (483.023, 2303.09)(484.0116, 1283.57)(485.0182, 2170.17) 1 484.0303 484.0303@2.880931 - 474.1036@2.961861 2.961861 (473.0963, 1026.88) 1 474.1036 474.1036@2.961861 - 559.2524@3.5933654 3.5933654 (558.2452, 3454.4) 1 559.2524 559.2524@3.5933654 - 1137.5416@3.9101667 3.9101667 (1136.5343, 1341.94) 1 1137.5416 1137.5416@3.9101667 - 670.2352@3.915308 3.915308 (669.22876, 1688.79)(670.2303, 966.17) 2 670.2352 670.2352@3.915308 - 629.1921@4.033101 4.033101 (628.1849, 1225.67)(629.1866, 583.84)(630.183, 1248.08) 1 629.1921 629.1921@4.033101 - 583.2789@4.1150618 4.1150618 (582.2716, 1227.17) 1 583.2789 583.2789@4.1150618 - 1478.856@4.622898 4.622898 (1477.8488, 1416.44) 1 1478.856 1478.856@4.622898 - 581.789@4.6498938 4.6498938 (580.7817, 1049.39) 1 581.789 581.789@4.6498938 - 612.7474@4.6808896 4.6808896 (611.7401, 1378.82) 1 612.7474 612.7474@4.6808896 - 729.7529@4.6970873 4.6970873 (728.7451, 1247.2649)(710.7363, 1588.3) 2 729.7529 729.7529@4.6970873 - 889.5313@5.4770226 5.4770226 (888.524, 1007.33) 1 889.5313 889.5313@5.4770226 - 955.5206@5.6201024 5.6201024 (954.5133, 806.12)(955.5219, 692.13) 1 955.5206 955.5206@5.6201024 - 745.5545@5.606997 5.606997 (744.5501, 1652.5299)(745.5568, 691.3133) 3 745.5545 745.5545@5.606997 - 79.927@5.848697 5.848697 (78.91955, 1705.435) 4 79.927 79.927@5.848697 - 1079.8333@5.838967 5.838967 (1114.804, 1105.375)(1078.8241, 952.6167) 3 1079.8333 1079.8333@5.838967 - 1225.1207@5.817244 5.817244 (1224.1134, 1324.39) 1 1225.1207 1225.1207@5.817244 - 1161.137@5.8192453 5.8192453 (1160.1298, 1332.04) 1 1161.137 1161.137@5.8192453 - 881.5927@5.829253 5.829253 (880.5854, 2326.78)(881.5905, 985.28) 1 881.5927 881.5927@5.829253 - 918.5658@5.845267 5.845267 (917.5585, 895.63) 1 918.5658 918.5658@5.845267 - 1682.7072@5.855275 5.855275 (1681.7, 925.9) 1 1682.7072 1682.7072@5.855275 - 1682.3732@5.8562765 5.8562765 (1681.3658, 904.49) 1 1682.3732 1682.3732@5.8562765 - 1371.7611@5.8592787 5.8592787 (1370.7538, 1677.65) 1 1371.7611 1371.7611@5.8592787 - 867.5441@5.8612804 5.8612804 (866.5368, 1576.51) 1 867.5441 867.5441@5.8612804 - 801.8526@5.8782954 5.8782954 (800.8453, 1227.1) 1 801.8526 801.8526@5.8782954 - 721.7879@5.897312 5.897312 (720.7806, 1326.74) 1 721.7879 721.7879@5.897312 - 721.7883@5.9463573 5.9463573 (720.7811, 1043.72) 1 721.7883 721.7883@5.9463573 - 725.877@6.1473236 6.1473236 (724.87146, 1085.6699) 2 725.877 725.877@6.1473236 - 119.0581@6.695227 6.695227 (118.050934, 12759.816) 3 119.0581 119.0581@6.695227 - 839.3032@6.780529 6.780529 (838.2959, 1059.35) 1 839.3032 839.3032@6.780529 - 533.312@6.8948965 6.8948965 (532.30475, 1100.135) 2 533.312 533.312@6.8948965 - 869.2757@6.8933487 6.8933487 (868.2689, 1612.71)(869.27344, 866.965) 5 869.2757 869.2757@6.8933487 - 613.3217@6.9729176 6.9729176 (612.3144, 1568.38)(613.3186, 881.65) 1 613.3217 613.3217@6.9729176 - 611.3059@7.0982237 7.0982237 (610.29956, 1826.8701)(611.3032, 1008.13)(612.3145, 756.38) 2 611.3059 611.3059@7.0982237 - 128.0586@7.2134724 7.2134724 (127.0513, 1752.36) 1 128.0586 128.0586@7.2134724 - 351.8679@7.775085 7.775085 (350.8606, 948.56) 1 351.8679 351.8679@7.775085 - 171.878@13.490235 13.490235 (170.8707, 875.13) 1 171.878 171.878@13.490235 - 239.9672@0.71966535 0.71966535 (238.9599, 1307.97) 1 239.9672 239.9672@0.71966535 - 672.0761@0.76157147 0.76157147 (671.0689, 2217.64)(672.0701, 953.52)(673.0669, 1121.4) 1 672.0761 672.0761@0.76157147 - 85.9585@0.83430994 0.83430994 (84.951096, 2429.045) 2 85.9585 85.9585@0.83430994 - 482.1304@0.91331357 0.91331357 (481.1227, 2026.1034) 3 482.1304 482.1304@0.91331357 - 446.3747@1.0408748 1.0408748 (445.3674, 1176.57) 1 446.3747 446.3747@1.0408748 - 313.9776@1.046311 1.046311 (312.9706, 8867.285)(313.97382, 1533.2375)(314.96796, 8296.518)(315.97095, 2042.455)(316.9649, 4140.41) 4 313.9776 313.9776@1.046311 - 612.271@1.0707935 1.0707935 (611.2637, 1672.57)(612.2653, 827.36)(613.2442, 1595.26) 1 612.271 612.271@1.0707935 - 676.3058@1.0757799 1.0757799 (675.2985, 1853.73) 1 676.3058 676.3058@1.0757799 - 648.3038@1.0767772 1.0767772 (647.2965, 1366.25) 1 648.3038 648.3038@1.0767772 - 638.2852@1.0767772 1.0767772 (637.2779, 1565.4) 1 638.2852 638.2852@1.0767772 - 570.2436@1.0777745 1.0777745 (569.2363, 2209.42) 1 570.2436 570.2436@1.0777745 - 494.3075@1.0777745 1.0777745 (493.3002, 1239.32) 1 494.3075 494.3075@1.0777745 - 381.0452@1.079769 1.079769 (380.0379, 1589.06) 1 381.0452 381.0452@1.079769 - 468.168@1.0807662 1.0807662 (467.1585, 2115.41)(449.1509, 6181.71)(450.1512, 1986.1)(451.157, 4403.46) 1 468.168 468.168@1.0807662 - 190.1212@1.087747 1.087747 (189.1139, 5632.41)(190.1094, 619.08) 1 190.1212 190.1212@1.087747 - 483.1295@1.0957155 1.0957155 (482.1239, 2084.065)(483.1333, 1030.17)(484.1204, 2494.21)(464.112, 857.83) 2 483.1295 483.1295@1.0957155 - 100.0885@1.0940123 1.0940123 (199.1689, 870.21)(99.08125, 3314.745) 2 100.0885 100.0885@1.0940123 - 681.4516@1.0967221 1.0967221 (680.4443, 1782.41)(681.4533, 1575.31) 1 681.4516 681.4516@1.0967221 - 500.0743@1.0967221 1.0967221 (499.0671, 1517.66) 1 500.0743 500.0743@1.0967221 - 352.1294@1.0997139 1.0997139 (351.1221, 3547.29)(352.1279, 727.24)(353.1189, 1384.66) 1 352.1294 352.1294@1.0997139 - 403.1995@1.1017083 1.1017083 (402.1922, 2135.19) 1 403.1995 403.1995@1.1017083 - 426.0534@1.1079555 1.1079555 (425.04773, 1295.385) 2 426.0534 426.0534@1.1079555 - 689.4417@1.1112386 1.1112386 (688.4345, 1926.9066)(689.44196, 1148.335) 3 689.4417 689.4417@1.1112386 - 96.0572@1.1356909 1.1356909 (191.1072, 1063.25)(95.0502, 1408.43) 3 96.0572 96.0572@1.1356909 - 404.1954@1.1156695 1.1156695 (403.1881, 7235.78)(404.1926, 3880.46)(405.1975, 4496.67) 1 404.1954 404.1954@1.1156695 - 673.4444@1.1166666 1.1166666 (672.4371, 1565.61)(673.4553, 1001.8) 1 673.4444 673.4444@1.1166666 - 431.2128@1.1176639 1.1176639 (430.2055, 4012.2)(431.1974, 1821.18) 1 431.2128 431.2128@1.1176639 - 252.0675@1.1196582 1.1196582 (251.0602, 2499.83) 1 252.0675 252.0675@1.1196582 - 110.0369@1.1220273 1.1220273 (219.0674, 1498.06)(109.0297, 3181.2434)(110.0282, 688.87) 3 110.0369 110.0369@1.1220273 - 127.9933@1.1296302 1.1296302 (126.986, 5717.56) 1 127.9933 127.9933@1.1296302 - 556.4334@1.1480527 1.1480527 (555.4256, 1870.0967)(556.4287, 854.805) 3 556.4334 556.4334@1.1480527 - 415.3283@1.1561714 1.1561714 (414.32147, 4698.3)(415.3236, 1598.69) 2 415.3283 415.3283@1.1561714 - 726.4082@1.1615399 1.1615399 (725.401, 1289.66) 1 726.4082 726.4082@1.1615399 - 85.0164@1.1635343 1.1635343 (84.0091, 1503.85) 1 85.0164 85.0164@1.1635343 - 282.1457@1.1645315 1.1645315 (281.1384, 4064.27)(282.1418, 964.01) 1 282.1457 282.1457@1.1645315 - 427.2279@1.1784914 1.1784914 (462.1975, 3472.24)(426.2196, 1500.39) 1 427.2279 427.2279@1.1784914 - 736.4323@1.1753228 1.1753228 (771.396, 647.63)(735.42847, 1347.075)(736.4332, 1068.43) 2 736.4323 736.4323@1.1753228 - 447.2091@1.1854633 1.1854633 (446.20255, 1684.6) 3 447.2091 447.2091@1.1854633 - 408.2135@1.1950276 1.1950276 (443.1834, 1153.32)(407.20633, 3835.8296)(408.2148, 1467.41)(389.19635, 5515.4697)(390.2057, 2087.9302) 5 408.2135 408.2135@1.1950276 - 538.126@1.1708853 1.1708853 (537.1194, 1831.325) 2 538.126 538.126@1.1708853 - 449.2274@1.2084049 1.2084049 (448.2201, 1036.95) 1 449.2274 449.2274@1.2084049 - 96.0575@1.2462939 1.2462939 (191.1074, 1289.99)(95.0507, 1029.16) 1 96.0575 96.0575@1.2462939 - 210.1254@1.2482882 1.2482882 (209.1182, 4004.39)(210.1205, 818.06) 1 210.1254 210.1254@1.2482882 - 276.1609@1.2552675 1.2552675 (275.1536, 1395.0) 1 276.1609 276.1609@1.2552675 - 401.2119@1.4217601 1.4217601 (400.2047, 1031.24)(401.215, 452.9) 1 401.2119 401.2119@1.4217601 - 184.0735@1.4060555 1.4060555 (183.06625, 2028.165) 2 184.0735 184.0735@1.4060555 - 223.0153@1.6805915 1.6805915 (222.00774, 1877.34) 3 223.0153 223.0153@1.6805915 - 227.1519@1.9609709 1.9609709 (226.1446, 2499.19) 1 227.1519 227.1519@1.9609709 - 440.2031@2.1104522 2.1104522 (439.1959, 1218.04)(440.2022, 843.76) 1 440.2031 440.2031@2.1104522 - 130.0628@2.1144383 2.1144383 (129.0556, 1569.37) 1 130.0628 130.0628@2.1144383 - 352.224@2.1156578 2.1156578 (351.21826, 954.815) 2 352.224 352.224@2.1156578 - 294.1306@2.1235926 2.1235926 (293.12296, 1672.98) 3 294.1306 294.1306@2.1235926 - 440.2047@2.1562924 2.1562924 (439.1974, 1015.06) 1 440.2047 440.2047@2.1562924 - 1413.7952@2.69344 2.69344 (1412.7878, 705.24)(1413.7806, 741.63)(1414.801, 704.85) 1 1413.7952 1413.7952@2.69344 - 885.5695@5.351072 5.351072 (884.5622, 1118.39)(885.5664, 787.79) 1 885.5695 885.5695@5.351072 - 920.5782@5.388154 5.388154 (919.571, 2367.71)(920.5799, 1428.49)(921.5849, 791.55) 1 920.5782 920.5782@5.388154 - 911.5697@5.397175 5.397175 (910.5624, 1547.0)(911.5651, 1020.87) 1 911.5697 911.5697@5.397175 - 1065.5326@5.4069824 5.4069824 (1064.5247, 1195.31)(1065.5305, 714.23) 2 1065.5326 1065.5326@5.4069824 - 1135.5334@5.4232364 5.4232364 (1134.5262, 1087.92) 1 1135.5334 1135.5334@5.4232364 - 907.5453@5.468349 5.468349 (906.5381, 1508.68)(907.5377, 782.3) 1 907.5453 907.5453@5.468349 - 914.5814@5.516477 5.516477 (913.5741, 1207.55)(914.5617, 465.18) 1 914.5814 914.5814@5.516477 - 795.4896@5.6849957 5.6849957 (794.4824, 1720.38) 1 795.4896 795.4896@5.6849957 - 410.1921@5.8124614 5.8124614 (409.1848, 1355.03) 1 410.1921 410.1921@5.8124614 - 1115.8105@5.813465 5.813465 (1114.8033, 1083.92) 1 1115.8105 1115.8105@5.813465 - 869.5443@5.8204927 5.8204927 (868.537, 1889.03)(869.5431, 1135.31) 1 869.5443 869.5443@5.8204927 - 853.5538@5.82224 5.82224 (888.5243, 1027.58)(889.5262, 817.34)(890.54, 2322.62)(891.5413, 1440.78)(852.5463, 1061.675)(853.5354, 820.735)(834.543, 1001.57) 2 853.5538 853.5538@5.82224 - 965.5698@5.829529 5.829529 (964.5625, 1676.64)(965.5674, 1150.39) 1 965.5698 965.5698@5.829529 - 837.5557@5.837325 5.837325 (836.55054, 1811.0999)(837.5477, 1232.415)(838.5473, 1003.05) 2 837.5557 837.5557@5.837325 - 841.5295@5.8355527 5.8355527 (840.5222, 1647.38)(841.5219, 853.65)(842.5164, 1278.06) 1 841.5295 841.5295@5.8355527 - 969.559@5.833556 5.833556 (968.5523, 2139.115)(969.55383, 1220.815)(970.54944, 920.16) 2 969.559 969.559@5.833556 - 937.5851@5.8363314 5.8363314 (936.5744, 2303.11)(937.5822, 1571.87)(938.5838, 862.33)(918.569, 5095.95)(919.5725, 2565.11)(920.5792, 2183.5)(921.58, 468.6) 2 937.5851 937.5851@5.8363314 - 1004.8346@5.8395686 5.8395686 (1003.8274, 1661.68) 1 1004.8346 1004.8346@5.8395686 - 905.549@5.8395686 5.8395686 (904.5418, 2433.63)(905.527, 1067.07)(906.5345, 2455.76)(907.5363, 1163.61)(908.5485, 2646.5)(909.5503, 1024.48) 1 905.549 905.549@5.8395686 - 860.5245@5.840573 5.840573 (859.5172, 811.56)(860.5272, 693.45) 1 860.5245 860.5245@5.840573 - 849.5079@5.8425813 5.8425813 (848.5006, 1254.5)(849.5048, 754.61) 1 849.5079 849.5079@5.8425813 - 224.1417@5.8566384 5.8566384 (223.1344, 2035.42) 1 224.1417 224.1417@5.8566384 - 1174.801@5.8586464 5.8586464 (1173.7937, 1383.06)(1174.7808, 636.35) 1 1174.801 1174.801@5.8586464 - 282.1115@5.8616586 5.8616586 (281.1042, 1681.74) 1 282.1115 282.1115@5.8616586 - 565.2653@6.104782 6.104782 (564.258, 1398.86) 1 565.2653 565.2653@6.104782 - 671.4001@6.182301 6.182301 (670.3921, 1227.73) 2 671.4001 671.4001@6.182301 - 969.5761@6.309931 6.309931 (968.5688, 1260.07)(969.5719, 623.63) 1 969.5761 969.5761@6.309931 - 791.4192@6.397479 6.397479 (790.4119, 1337.57)(791.4125, 887.1) 1 791.4192 791.4192@6.397479 - 739.4276@6.409558 6.409558 (738.4203, 1607.66)(739.4221, 936.89) 1 739.4276 739.4276@6.409558 - 803.3814@6.453851 6.453851 (802.3741, 1274.93) 1 803.3814 803.3814@6.453851 - 711.3979@6.4857445 6.4857445 (710.3905, 1640.565)(711.39233, 857.905) 2 711.3979 711.3979@6.4857445 - 813.463@6.559612 6.559612 (812.455, 1730.5566)(813.45825, 746.51) 3 813.463 813.463@6.559612 - 763.4251@6.5928335 6.5928335 (762.4178, 1045.06) 1 763.4251 763.4251@6.5928335 - 698.4177@6.6331353 6.6331353 (697.4104, 881.98) 1 698.4177 698.4177@6.6331353 - 177.0168@6.693604 6.693604 (176.0095, 1542.67) 1 177.0168 177.0168@6.693604 - 655.373@6.756559 6.756559 (654.36475, 1534.585) 2 655.373 655.373@6.756559 - 1086.682@6.7974358 6.7974358 (1085.6743, 2412.81)(1086.6807, 1319.54) 2 1086.682 1086.682@6.7974358 - 537.306@6.8008056 6.8008056 (536.2982, 2159.205)(537.3029, 759.17)(518.2897, 1088.2949) 2 537.306 537.306@6.8008056 - 625.362@6.802494 6.802494 (624.3547, 1575.1) 1 625.362 625.362@6.802494 - 1116.6588@6.8038306 6.8038306 (1115.6531, 1314.15)(1116.6569, 903.855)(1117.6672, 929.73) 2 1116.6588 1116.6588@6.8038306 - 1216.634@6.896309 6.896309 (1215.6267, 1332.01)(1216.6309, 894.62) 1 1216.634 1216.634@6.896309 - 655.2858@6.9033723 6.9033723 (654.2786, 1012.15) 1 655.2858 655.2858@6.9033723 - 697.3039@6.9810843 6.9810843 (696.2966, 1560.0)(697.3008, 915.75) 1 697.3039 697.3039@6.9810843 - 653.3168@7.01339 7.01339 (652.3095, 1860.75)(653.3126, 1162.71) 1 653.3168 653.3168@7.01339 - 711.4306@7.1467104 7.1467104 (710.4233, 1535.99)(711.4271, 1066.12) 1 711.4306 711.4306@7.1467104 - 630.101@7.1724477 7.1724477 (629.09326, 973.4) 2 630.101 630.101@7.1724477 - 537.3055@7.2376666 7.2376666 (536.2982, 1607.25) 1 537.3055 537.3055@7.2376666 - 529.2285@7.34991 7.34991 (528.2212, 1405.75) 1 529.2285 529.2285@7.34991 - 571.3113@7.415671 7.415671 (570.3041, 1036.42) 1 571.3113 571.3113@7.415671 - 639.3373@7.5665107 7.5665107 (638.33, 1679.96) 1 639.3373 639.3373@7.5665107 - 669.31@7.8645415 7.8645415 (668.3027, 854.04) 1 669.31 669.31@7.8645415 - 439.1961@7.869615 7.869615 (438.1889, 1236.81) 1 439.1961 439.1961@7.869615 - 671.3267@8.200746 8.200746 (670.3192, 596.67)(652.3089, 2593.06)(653.3129, 1066.44) 1 671.3267 671.3267@8.200746 - 397.1503@8.272958 8.272958 (396.143, 1437.9) 1 397.1503 397.1503@8.272958 - 371.1341@8.429706 8.429706 (370.1268, 2143.89) 1 371.1341 371.1341@8.429706 - 1041.0453@12.465661 12.465661 (1040.0376, 22457.682)(1041.0411, 6336.263)(1042.043, 1510.9867) 3 1041.0453 1041.0453@12.465661 - 177.9864@13.569574 13.569574 (176.9791, 913.02) 1 177.9864 177.9864@13.569574 - 370.0361@0.670177 0.670177 (369.0288, 3818.13) 1 370.0361 370.0361@0.670177 - 471.9752@0.6731782 0.6731782 (470.9679, 1739.4) 1 471.9752 471.9752@0.6731782 - 485.9896@0.67617947 0.67617947 (484.9823, 1915.89) 1 485.9896 485.9896@0.67617947 - 384.0505@0.67918074 0.67918074 (383.0432, 1737.52) 1 384.0505 384.0505@0.67918074 - 381.9821@0.7151963 0.7151963 (380.9748, 2090.16) 1 381.9821 381.9821@0.7151963 - 494.9684@0.7252008 0.7252008 (493.9611, 1583.04) 1 494.9684 494.9684@0.7252008 - 384.0515@0.7252008 0.7252008 (383.0442, 4724.79) 1 384.0515 384.0515@0.7252008 - 132.0059@0.73020303 0.73020303 (263.0029, 1194.46)(130.9988, 3204.26) 1 132.0059 132.0059@0.73020303 - 258.0898@0.7342048 0.7342048 (257.0826, 2208.27) 1 258.0898 258.0898@0.7342048 - 448.7026@0.74666494 0.74666494 (447.69565, 1817.5166) 3 448.7026 448.7026@0.74666494 - 766.515@0.7532135 0.7532135 (765.5078, 2328.84) 1 766.515 766.515@0.7532135 - 743.4386@0.7532135 0.7532135 (742.4314, 2959.23) 1 743.4386 743.4386@0.7532135 - 534.6976@0.75621486 0.75621486 (533.6903, 1959.98) 1 534.6976 534.6976@0.75621486 - 328.8598@0.75921625 0.75921625 (327.8525, 934.19) 1 328.8598 328.8598@0.75921625 - 562.6764@0.7562943 0.7562943 (561.6699, 1272.7367) 3 562.6764 562.6764@0.7562943 - 444.6929@0.75954235 0.75954235 (443.6846, 1816.9775)(444.67474, 1025.4) 4 444.6929 444.6929@0.75954235 - 204.0091@0.8169917 0.8169917 (203.00244, 1818.5149) 2 204.0091 204.0091@0.8169917 - 266.219@0.8302505 0.8302505 (265.2117, 1035.24) 1 266.219 266.219@0.8302505 - 338.0457@0.87027097 0.87027097 (337.0385, 1286.03) 1 338.0457 338.0457@0.87027097 - 246.9037@0.91529495 0.91529495 (245.8964, 1748.21) 1 246.9037 246.9037@0.91529495 - 498.0734@1.034504 1.034504 (497.07013, 2446.205)(498.0835, 1506.18)(499.0686, 2464.26) 2 498.0734 498.0734@1.034504 - 840.1217@1.0203608 1.0203608 (839.1142, 5984.527)(840.11475, 3778.9133)(841.1131, 2653.8035) 3 840.1217 840.1217@1.0203608 - 1510.2826@1.0493723 1.0493723 (1509.2753, 902.6)(1510.2762, 557.29) 1 1510.2826 1510.2826@1.0493723 - 410.1657@1.0693847 1.0693847 (409.1584, 3231.59)(410.1667, 1328.39) 1 410.1657 410.1657@1.0693847 - 283.3244@1.0703853 1.0703853 (282.3171, 1028.6) 1 283.3244 283.3244@1.0703853 - 474.1258@1.0771148 1.0771148 (473.12048, 1316.565)(474.1234, 1035.75)(475.1226, 1772.0) 2 474.1258 474.1258@1.0771148 - 340.2954@1.0753884 1.0753884 (339.2882, 1317.65) 1 340.2954 340.2954@1.0753884 - 338.2079@1.0833933 1.0833933 (675.4075, 4235.96)(676.411, 1946.0)(337.2027, 1296.1) 1 338.2079 338.2079@1.0833933 - 514.2593@1.0915296 1.0915296 (513.25104, 1918.0399)(514.2525, 938.15)(515.2626, 1918.51) 3 514.2593 514.2593@1.0915296 - 547.2852@1.0893972 1.0893972 (546.2779, 982.07) 1 547.2852 547.2852@1.0893972 - 258.0895@1.0903978 1.0903978 (257.0822, 2378.13) 1 258.0895 258.0895@1.0903978 - 332.1263@1.1004041 1.1004041 (331.119, 1084.5) 1 332.1263 332.1263@1.1004041 - 281.2427@1.1024054 1.1024054 (597.4513, 1300.9)(280.2369, 3027.95) 1 281.2427 281.2427@1.1024054 - 258.2366@1.0991122 1.0991122 (257.22894, 4466.3)(258.2322, 1111.56) 2 258.2366 258.2366@1.0991122 - 1066.8193@1.1024054 1.1024054 (1065.812, 2192.47)(1066.8156, 1523.59) 1 1066.8193 1066.8193@1.1024054 - 488.3478@1.1084093 1.1084093 (487.3419, 1020.87)(469.3297, 3416.8)(470.3316, 1239.35) 1 488.3478 488.3478@1.1084093 - 386.2093@1.1104106 1.1104106 (385.202, 1476.63) 1 386.2093 386.2093@1.1104106 - 256.0755@1.1154138 1.1154138 (255.0682, 3085.19)(256.0736, 794.61) 1 256.0755 256.0755@1.1154138 - 611.0435@1.1186134 1.1186134 (610.03644, 3299.2532)(611.0395, 917.93) 3 611.0435 611.0435@1.1186134 - 440.2896@1.126097 1.126097 (439.28204, 2197.8)(440.284, 1007.66) 2 440.2896 440.2896@1.126097 - 376.3325@1.1261001 1.1261001 (375.3237, 1583.495) 2 376.3325 376.3325@1.1261001 - 491.118@1.1262655 1.1262655 (490.1109, 3488.23)(491.11545, 998.855)(492.10938, 2723.325) 2 491.118 491.118@1.1262655 - 346.2863@1.1360966 1.1360966 (345.2789, 2139.825) 2 346.2863 346.2863@1.1360966 - 512.2528@1.1454333 1.1454333 (511.2456, 1089.41) 1 512.2528 512.2528@1.1454333 - 410.2806@1.1625991 1.1625991 (409.27295, 1576.1768)(410.2881, 802.04) 3 410.2806 410.2806@1.1625991 - 506.8191@1.4446532 1.4446532 (505.8118, 8298.87) 1 506.8191 506.8191@1.4446532 - 795.4836@1.5851787 1.5851787 (794.477, 1360.4325)(795.47955, 661.9333)(796.47534, 928.54004) 4 795.4836 795.4836@1.5851787 - 202.0656@1.5877742 1.5877742 (201.0583, 2018.2) 1 202.0656 202.0656@1.5877742 - 161.0475@1.6228052 1.6228052 (160.0402, 1159.93) 1 161.0475 161.0475@1.6228052 - 174.0165@1.6458261 1.6458261 (173.0092, 1288.88) 1 174.0165 174.0165@1.6458261 - 593.0809@1.6478279 1.6478279 (592.0737, 1708.44) 1 593.0809 593.0809@1.6478279 - 823.5056@1.7919643 1.7919643 (822.4984, 1158.41) 1 823.5056 823.5056@1.7919643 - 823.51@1.821994 1.821994 (822.5027, 1184.3) 1 823.51 823.51@1.821994 - 1097.5762@1.8771003 1.8771003 (1096.5695, 1543.8049)(1097.5717, 1437.39) 2 1097.5762 1097.5762@1.8771003 - 250.0292@2.0111914 2.0111914 (249.0219, 2288.88) 1 250.0292 250.0292@2.0111914 - 239.051@2.0279036 2.0279036 (238.04419, 1179.245) 2 239.051 239.051@2.0279036 - 361.1561@2.1173096 2.1173096 (360.1488, 1017.76) 1 361.1561 361.1561@2.1173096 - 313.0528@2.147344 2.147344 (312.0455, 1723.96) 1 313.0528 313.0528@2.147344 - 526.1876@2.1553535 2.1553535 (525.1815, 1138.73)(507.1696, 7141.01)(508.173, 1634.96) 1 526.1876 526.1876@2.1553535 - 544.153@2.160794 2.160794 (543.14636, 3018.03)(544.1488, 1271.87)(545.1447, 1619.7) 2 544.153 544.153@2.160794 - 281.0222@2.255472 2.255472 (280.0149, 1302.22) 1 281.0222 281.0222@2.255472 - 310.0516@2.2785 2.2785 (309.0443, 1227.43) 1 310.0516 310.0516@2.2785 - 324.0541@2.2905147 2.2905147 (323.0469, 1947.0)(324.0483, 509.33)(325.0451, 689.88) 1 324.0541 324.0541@2.2905147 - 321.0728@2.294783 2.294783 (320.06595, 4983.965)(321.0679, 979.72)(322.0632, 2103.46) 2 321.0728 321.0728@2.294783 - 944.5179@2.3696132 2.3696132 (943.5107, 630.94)(944.5175, 391.8)(945.5074, 850.24) 1 944.5179 944.5179@2.3696132 - 303.0234@2.4417057 2.4417057 (302.0161, 1624.86) 1 303.0234 303.0234@2.4417057 - 275.0285@2.45272 2.45272 (274.0213, 1102.56) 1 275.0285 275.0285@2.45272 - 468.0179@2.5399835 2.5399835 (467.0114, 1076.875) 2 468.0179 468.0179@2.5399835 - 1051.027@2.5248153 2.5248153 (1050.0197, 1011.46) 1 1051.027 1051.027@2.5248153 - 947.0167@2.7421176 2.7421176 (946.0094, 1053.25)(947.0047, 755.12) 1 947.0167 947.0167@2.7421176 - 281.9921@2.8082142 2.8082142 (280.9848, 1225.81) 1 281.9921 281.9921@2.8082142 - 340.9048@2.8342528 2.8342528 (339.8975, 4149.99) 1 340.9048 340.9048@2.8342528 - 268.9533@2.8362558 2.8362558 (267.946, 1202.16) 1 268.9533 268.9533@2.8362558 - 168.9597@2.8813233 2.8813233 (167.9525, 6419.31)(168.9536, 966.28) 1 168.9597 168.9597@2.8813233 - 219.0415@2.9424167 2.9424167 (218.0342, 10144.73)(219.0353, 2721.41) 1 219.0415 219.0415@2.9424167 - 279.9888@2.9484258 2.9484258 (278.9815, 10967.3)(279.9837, 2082.21) 1 279.9888 279.9888@2.9484258 - 279.9886@2.9784725 2.9784725 (278.9814, 11566.67)(279.9835, 1925.83)(280.9846, 894.48) 1 279.9886 279.9886@2.9784725 - 456.1295@3.064608 3.064608 (455.1222, 6526.66) 1 456.1295 456.1295@3.064608 - 616.1012@3.0716195 3.0716195 (615.0939, 6880.26)(616.0944, 1971.54) 1 616.1012 616.1012@3.0716195 - 455.1333@3.0866437 3.0866437 (454.126, 2184.44) 1 455.1333 455.1333@3.0866437 - 848.2061@3.089811 3.089811 (883.1737, 874.555)(847.1985, 1805.535)(848.2013, 1122.84) 2 848.2061 848.2061@3.089811 - 674.0598@3.0940459 3.0940459 (673.05255, 1217.52) 2 674.0598 674.0598@3.0940459 - 594.2718@3.116692 3.116692 (593.2646, 2784.59)(594.2664, 974.63) 1 594.2718 594.2718@3.116692 - 456.13@3.1237035 3.1237035 (455.1228, 4066.18)(456.1381, 1313.68) 1 456.13 456.13@3.1237035 - 283.0413@3.0860703 3.0860703 (282.03384, 1149.12) 2 283.0413 283.0413@3.0860703 - 281.1014@3.3774705 3.3774705 (280.09424, 1290.105) 2 281.1014 281.1014@3.3774705 - 197.8609@3.964236 3.964236 (196.8536, 890.29) 1 197.8609 197.8609@3.964236 - 435.1246@4.199724 4.199724 (434.1173, 1433.54) 1 435.1246 435.1246@4.199724 - 530.073@4.3470426 4.3470426 (529.0657, 923.31) 1 530.073 530.073@4.3470426 - 637.8039@4.66777 4.66777 (636.7966, 1052.2) 1 637.8039 637.8039@4.66777 - 112.0269@4.7930665 4.7930665 (111.0196, 1542.24) 1 112.0269 112.0269@4.7930665 - 799.5352@5.4557524 5.4557524 (798.528, 1089.85) 1 799.5352 799.5352@5.4557524 - 924.5867@5.478547 5.478547 (923.58044, 1524.81)(924.5802, 703.83997) 2 924.5867 924.5867@5.478547 - 829.58@5.4824142 5.4824142 (828.57245, 44178.28)(829.57715, 16770.725) 3 829.58 829.58@5.4824142 - 934.6069@5.55803 5.55803 (933.5996, 1986.09)(934.6017, 1210.8) 1 934.6069 934.6069@5.55803 - 1098.5625@5.5921235 5.5921235 (1097.5552, 1097.2)(1098.5568, 520.0) 1 1098.5625 1098.5625@5.5921235 - 1524.068@5.8167524 5.8167524 (1523.0607, 855.6) 1 1524.068 1524.068@5.8167524 - 1304.2705@5.834804 5.834804 (1303.2632, 1316.51) 1 1304.2705 1304.2705@5.834804 - 498.1496@5.8448324 5.8448324 (497.1423, 1172.8) 1 498.1496 498.1496@5.8448324 - 1066.1501@5.8508496 5.8508496 (1065.1428, 787.54) 1 1066.1501 1066.1501@5.8508496 - 469.9044@5.8849473 5.8849473 (468.8971, 3251.95) 1 469.9044 469.9044@5.8849473 - 585.8131@5.8999906 5.8999906 (584.8059, 1706.09) 1 585.8131 585.8131@5.8999906 - 1107.5544@5.925063 5.925063 (1106.5471, 982.24) 1 1107.5544 1107.5544@5.925063 - 637.8251@5.9601655 5.9601655 (636.8178, 1056.85) 1 637.8251 637.8251@5.9601655 - 678.9591@5.973731 5.973731 (677.95166, 1047.265) 2 678.9591 678.9591@5.973731 - 211.0913@5.979432 5.979432 (210.08372, 1276.19) 4 211.0913 211.0913@5.979432 - 253.0927@6.141462 6.141462 (252.08615, 1092.12) 2 253.0927 253.0927@6.141462 - 747.56@6.6773634 6.6773634 (746.5528, 1188.12) 1 747.56 747.56@6.6773634 - 746.5575@6.696425 6.696425 (745.5502, 1418.07) 1 746.5575 746.5575@6.696425 - 1136.6971@6.737558 6.737558 (1135.6898, 1225.6)(1136.6941, 834.92) 1 1136.6971 1136.6971@6.737558 - 306.056@0.7572967 0.7572967 (305.0487, 2964.38) 1 306.056 306.056@0.7572967 - 279.0564@0.76330304 0.76330304 (278.0491, 2132.23) 1 279.0564 279.0564@0.76330304 - 210.0528@0.7893309 0.7893309 (209.0455, 26596.72)(210.0488, 2520.02)(211.0498, 1033.46)(191.0349, 3173.29) 1 210.0528 210.0528@0.7893309 - 336.2329@0.81373143 0.81373143 (335.22546, 3551.505)(336.2299, 1163.24) 2 336.2329 336.2329@0.81373143 - 365.1477@0.8233685 0.8233685 (364.1404, 1127.1) 1 365.1477 365.1477@0.8233685 - 296.0354@0.8233685 0.8233685 (295.0282, 4514.44) 1 296.0354 296.0354@0.8233685 - 282.1505@0.9164765 0.9164765 (281.1432, 1372.9) 1 282.1505 282.1505@0.9164765 - 487.879@0.91948014 0.91948014 (486.8717, 1522.92) 1 487.879 487.879@0.91948014 - 201.8667@0.93850315 0.93850315 (200.8594, 1100.47) 1 201.8667 201.8667@0.93850315 - 228.914@0.94451046 0.94451046 (227.9067, 5074.33) 1 228.914 228.914@0.94451046 - 922.8936@0.951519 0.951519 (921.8863, 1570.31) 1 922.8936 922.8936@0.951519 - 288.0263@0.9784199 0.9784199 (287.01947, 1495.045) 2 288.0263 288.0263@0.9784199 - 340.3317@1.0636615 1.0636615 (339.3244, 1216.7) 1 340.3317 340.3317@1.0636615 - 594.2703@1.0789149 1.0789149 (593.26776, 1187.175)(594.2802, 694.87)(595.2586, 1893.15) 2 594.2703 594.2703@1.0789149 - 248.141@1.0796492 1.0796492 (247.13365, 3532.5552)(248.1363, 883.87) 2 248.141 248.141@1.0796492 - 562.2795@1.0810927 1.0810927 (597.2513, 1952.33)(561.2677, 2165.515)(562.2566, 926.885)(563.26184, 2328.37)(564.2645, 1002.89)(565.2644, 2425.56) 2 562.2795 562.2795@1.0810927 - 636.2879@1.082464 1.082464 (635.2811, 1571.685) 2 636.2879 636.2879@1.082464 - 660.3127@1.0809176 1.0809176 (659.30524, 1630.1599)(660.315, 841.76)(661.3166, 1220.44) 2 660.3127 660.3127@1.0809176 - 476.1714@1.0854648 1.0854648 (475.16333, 3236.495)(476.16003, 1098.005)(477.1682, 2379.885)(478.16718, 865.105) 2 476.1714 476.1714@1.0854648 - 510.1661@1.0876931 1.0876931 (509.1589, 1641.91) 1 510.1661 510.1661@1.0876931 - 508.1635@1.0886945 1.0886945 (507.1562, 1187.88)(508.159, 676.35) 1 508.1635 508.1635@1.0886945 - 620.3603@1.0902619 1.0902619 (619.3527, 2637.83)(620.352, 964.42505)(621.354, 2387.0752) 2 620.3603 620.3603@1.0902619 - 396.2498@1.0926998 1.0926998 (431.2208, 1378.2)(395.2421, 3620.61)(396.2441, 1399.8) 1 396.2498 396.2498@1.0926998 - 248.2137@1.0977064 1.0977064 (247.2064, 1594.89) 1 248.2137 248.2137@1.0977064 - 602.3665@1.0987078 1.0987078 (601.3592, 1457.27)(602.363, 957.98) 1 602.3665 602.3665@1.0987078 - 708.4987@1.1077198 1.1077198 (707.4914, 1467.85)(708.5012, 1136.59)(709.5072, 2789.11)(710.5083, 1174.93)(711.5095, 776.1) 1 708.4987 708.4987@1.1077198 - 456.3422@1.1097224 1.1097224 (455.3317, 1775.54)(437.3267, 4966.63)(438.329, 1537.02) 1 456.3422 456.3422@1.1097224 - 237.1112@1.1107237 1.1107237 (473.2155, 1279.45)(474.2093, 792.59)(236.1037, 4234.75) 1 237.1112 237.1112@1.1107237 - 262.1908@1.1137278 1.1137278 (261.1835, 1357.86) 1 262.1908 262.1908@1.1137278 - 222.1965@1.1157304 1.1157304 (221.1893, 1387.08) 1 222.1965 222.1965@1.1157304 - 200.0503@1.1167319 1.1167319 (199.043, 2528.78) 1 200.0503 200.0503@1.1167319 - 218.0938@1.131752 1.131752 (217.0865, 1299.79) 1 218.0938 218.0938@1.131752 - 206.1293@1.1718066 1.1718066 (205.122, 1659.83) 1 206.1293 206.1293@1.1718066 - 364.1916@1.1811095 1.1811095 (363.18362, 5066.56)(364.1863, 1401.0934) 3 364.1916 364.1916@1.1811095 - 303.0969@1.2291278 1.2291278 (302.08966, 1245.975) 2 303.0969 303.0969@1.2291278 - 444.1897@1.2539209 1.2539209 (443.1824, 1248.41) 1 444.1897 444.1897@1.2539209 - 503.202@1.2539209 1.2539209 (502.1948, 1174.2) 1 503.202 503.202@1.2539209 - 433.2853@1.3500471 1.3500471 (432.2788, 1401.61) 2 433.2853 433.2853@1.3500471 - 384.9724@1.4714187 1.4714187 (383.96484, 1767.4667) 3 384.9724 384.9724@1.4714187 - 350.8821@1.4832532 1.4832532 (349.8749, 907.21) 1 350.8821 350.8821@1.4832532 - 338.2454@1.5002784 1.5002784 (337.2381, 1336.19) 1 338.2454 338.2454@1.5002784 - 186.0894@1.5502015 1.5502015 (185.08183, 996.35004) 3 186.0894 186.0894@1.5502015 - 370.9291@1.7134415 1.7134415 (405.89844, 1320.835)(369.92444, 1049.15) 2 370.9291 370.9291@1.7134415 - 62.9958@1.7171224 1.7171224 (61.988266, 6045.697) 3 62.9958 62.9958@1.7171224 - 124.0271@1.9996352 1.9996352 (123.020294, 3314.8232) 3 124.0271 124.0271@1.9996352 - 195.028@1.9934399 1.9934399 (194.02145, 2669.968)(195.0275, 725.69) 5 195.028 195.028@1.9934399 - 235.0355@2.1141663 2.1141663 (234.0282, 842.12)(216.0177, 6561.0) 1 235.0355 235.0355@2.1141663 - 302.1183@2.1156855 2.1156855 (301.11075, 4200.5) 2 302.1183 302.1183@2.1156855 - 499.1934@2.1502142 2.1502142 (498.1861, 1535.04) 1 499.1934 499.1934@2.1502142 - 439.0999@2.1566505 2.1566505 (474.0692, 3295.6133)(438.0934, 1059.63) 3 439.0999 439.0999@2.1566505 - 327.9239@2.1662352 2.1662352 (326.9166, 1648.88) 1 327.9239 327.9239@2.1662352 - 534.1755@2.1672366 2.1672366 (569.144, 1255.52)(533.1686, 2543.7) 1 534.1755 534.1755@2.1672366 - 510.1003@2.1742456 2.1742456 (509.093, 1493.43) 1 510.1003 510.1003@2.1742456 - 332.149@2.2753737 2.2753737 (331.1418, 1251.41) 1 332.149 332.149@2.2753737 - 330.0236@2.3281913 2.3281913 (329.01587, 1158.11) 2 330.0236 330.0236@2.3281913 - 223.1212@2.4185407 2.4185407 (222.1139, 1779.47)(223.116, 557.03) 1 223.1212 223.1212@2.4185407 - 330.0236@2.4455702 2.4455702 (329.0163, 1082.44) 1 330.0236 330.0236@2.4455702 - 498.2839@2.8218951 2.8218951 (497.2766, 3904.17)(498.2778, 1060.88) 1 498.2839 498.2839@2.8218951 - 260.0698@3.5685618 3.5685618 (259.06146, 1675.995)(260.0657, 924.25) 2 260.0698 260.0698@3.5685618 - 1625.9062@3.917452 3.917452 (1624.8989, 705.56)(1625.9006, 1031.8)(1626.9034, 747.84) 1 1625.9062 1625.9062@3.917452 - 678.1313@3.917452 3.917452 (677.124, 1617.68)(678.1267, 1065.19)(679.1209, 726.61) 1 678.1313 678.1313@3.917452 - 1120.549@3.9224439 3.9224439 (1119.5417, 784.54)(1120.5444, 749.42) 1 1120.549 1120.549@3.9224439 - 573.2496@3.93642 3.93642 (572.2424, 16852.23)(573.2455, 5138.1)(574.2405, 6779.94) 1 573.2496 573.2496@3.93642 - 576.2507@3.93642 3.93642 (575.2434, 2306.59)(576.2416, 708.86) 1 576.2507 576.2507@3.93642 - 559.2981@4.0192676 4.0192676 (558.2908, 1791.48) 1 559.2981 559.2981@4.0192676 - 282.989@4.0543976 4.0543976 (281.9817, 1667.925) 2 282.989 282.989@4.0543976 - 576.2494@4.3335037 4.3335037 (575.2422, 1544.82) 1 576.2494 576.2494@4.3335037 - 185.1056@4.508931 4.508931 (184.09799, 1659.945) 2 185.1056 185.1056@4.508931 - 576.2501@4.6065793 4.6065793 (575.2428, 1112.34) 1 576.2501 576.2501@4.6065793 - 510.2938@4.789591 4.789591 (509.2871, 2136.78) 2 510.2938 510.2938@4.789591 - 955.5737@5.3724704 5.3724704 (954.5664, 1406.0)(955.5673, 988.89) 1 955.5737 955.5737@5.3724704 - 889.6013@5.412662 5.412662 (888.5922, 2190.225)(889.5958, 1205.4875) 4 889.6013 889.6013@5.412662 - 924.5406@5.428075 5.428075 (923.5333, 1570.65)(924.5396, 1190.11) 1 924.5406 924.5406@5.428075 - 342.1165@5.5412245 5.5412245 (341.1092, 2105.86) 1 342.1165 342.1165@5.5412245 - 816.0311@5.5832562 5.5832562 (815.0237, 1143.79) 3 816.0311 816.0311@5.5832562 - 366.2036@5.840024 5.840024 (365.1966, 1350.94)(347.1843, 1343.79) 2 366.2036 366.2036@5.840024 - 987.5669@5.8337374 5.8337374 (986.5545, 907.47)(968.5505, 1763.61)(969.5535, 1129.81)(970.5502, 830.68) 1 987.5669 987.5669@5.8337374 - 715.4388@5.832673 5.832673 (714.43274, 1464.1951)(715.4333, 620.99)(716.4172, 972.09) 2 715.4388 715.4388@5.832673 - 687.4116@5.831852 5.831852 (686.40436, 1340.1466)(687.40607, 957.87994)(688.411, 925.63) 3 687.4116 687.4116@5.831852 - 726.3831@5.8396826 5.8396826 (725.3758, 1510.19) 1 726.3831 726.3831@5.8396826 - 783.4392@5.8406734 5.8406734 (782.4319, 1449.49)(783.4398, 1040.66)(784.4338, 1128.05) 1 783.4392 783.4392@5.8406734 - 791.4566@5.841664 5.841664 (790.4493, 1666.31)(791.4552, 836.31)(792.4523, 947.49) 1 791.4566 791.4566@5.841664 - 406.1986@5.8565254 5.8565254 (405.1906, 1349.56)(387.1818, 964.87) 1 406.1986 406.1986@5.8565254 - 947.5402@5.848833 5.848833 (982.5175, 620.05)(946.5354, 1074.3625)(947.53235, 701.69)(948.53925, 869.19) 4 947.5402 947.5402@5.848833 - 964.5402@5.8594975 5.8594975 (963.5329, 872.19)(964.5443, 929.92) 1 964.5402 964.5402@5.8594975 - 348.1925@5.849783 5.849783 (383.163, 747.44)(347.1855, 1294.7949)(329.1717, 626.88) 2 348.1925 348.1925@5.849783 - 436.9@6.2177944 6.2177944 (435.8928, 986.29) 1 436.9 436.9@6.2177944 - 621.3624@6.441121 6.441121 (620.3551, 1058.25) 1 621.3624 621.3624@6.441121 - 637.3208@7.3284 7.3284 (636.3135, 1619.22) 1 637.3208 637.3208@7.3284 - 1066.9327@9.521857 9.521857 (1065.9254, 5739.1)(1066.9266, 2498.99) 1 1066.9327 1066.9327@9.521857 - 1041.0453@10.099111 10.099111 (1040.038, 23979.86)(1041.0406, 8258.23)(1042.0468, 1532.63) 1 1041.0453 1041.0453@10.099111 - 1041.0446@12.892502 12.892502 (1040.0372, 27070.88)(1041.0398, 7772.64)(1042.0436, 1838.37) 1 1041.0446 1041.0446@12.892502 - 259.9616@12.977253 12.977253 (258.9543, 1091.47) 1 259.9616 259.9616@12.977253 - 286.0843@0.7271367 0.7271367 (285.077, 2200.41) 1 286.0843 286.0843@0.7271367 - 680.0983@0.76014966 0.76014966 (679.091, 1801.53)(680.0958, 908.69) 1 680.0983 680.0983@0.76014966 - 1010.1144@0.766152 0.766152 (1009.1072, 1813.56)(1010.1115, 1162.52) 1 1010.1144 1010.1144@0.766152 - 682.0762@0.7791573 0.7791573 (681.0689, 1718.14)(682.0728, 1389.13) 1 682.0762 682.0762@0.7791573 - 257.0353@0.8061683 0.8061683 (256.0281, 1451.42) 1 257.0353 257.0353@0.8061683 - 686.3165@0.84318376 0.84318376 (685.3092, 2023.81)(686.3108, 892.57) 1 686.3165 686.3165@0.84318376 - 818.0022@0.8541884 0.8541884 (816.9949, 2832.29)(817.9967, 1286.22) 1 818.0022 818.0022@0.8541884 - 126.9365@0.94522816 0.94522816 (125.9292, 1418.18) 1 126.9365 126.9365@0.94522816 - 397.0221@0.97456527 0.97456527 (396.0147, 2365.21) 2 397.0221 397.0221@0.97456527 - 706.4206@1.0265381 1.0265381 (705.4138, 1909.255)(706.4166, 1090.265) 2 706.4206 706.4206@1.0265381 - 533.2627@1.0742878 1.0742878 (532.2554, 1346.12) 1 533.2627 533.2627@1.0742878 - 621.293@1.0782896 1.0782896 (620.2857, 1407.79) 1 621.293 621.293@1.0782896 - 330.1557@1.0792902 1.0792902 (659.3045, 1598.24)(329.148, 1371.86) 1 330.1557 330.1557@1.0792902 - 706.4024@1.087294 1.087294 (705.3951, 1391.45)(706.3826, 640.48)(707.4062, 1098.44) 1 706.4024 706.4024@1.087294 - 659.4682@1.1003002 1.1003002 (658.4609, 1897.3) 1 659.4682 659.4682@1.1003002 - 228.1696@1.116308 1.116308 (227.1623, 1348.65) 1 228.1696 228.1696@1.116308 - 128.0831@1.1183089 1.1183089 (255.1588, 2851.47)(256.1615, 726.16)(127.0758, 1962.51) 1 128.0831 128.0831@1.1183089 - 138.0676@1.1243117 1.1243117 (275.1274, 2981.28)(276.131, 857.98)(137.0608, 2820.12) 1 138.0676 138.0676@1.1243117 - 564.2695@1.1263127 1.1263127 (563.2622, 1294.55) 1 564.2695 564.2695@1.1263127 - 204.0787@1.1273131 1.1273131 (203.0714, 2944.85)(204.0717, 926.65) 1 204.0787 204.0787@1.1273131 - 513.1276@1.1303147 1.1303147 (512.1217, 780.47)(494.1094, 1793.16) 1 513.1276 513.1276@1.1303147 - 148.0523@1.1303147 1.1303147 (147.045, 1398.07) 1 148.0523 148.0523@1.1303147 - 162.0677@1.1333162 1.1333162 (161.0604, 1239.43) 1 162.0677 162.0677@1.1333162 - 140.047@1.1480383 1.1480383 (139.03975, 3843.875) 2 140.047 140.047@1.1480383 - 473.0711@1.14132 1.14132 (472.0638, 1397.4) 1 473.0711 473.0711@1.14132 - 249.1436@1.143321 1.143321 (248.1363, 805.1) 1 249.1436 249.1436@1.143321 - 404.0097@1.1493239 1.1493239 (403.0025, 1492.98) 1 404.0097 404.0097@1.1493239 - 304.2073@1.1623303 1.1623303 (303.2, 4996.05)(304.2032, 1253.92) 1 304.2073 304.2073@1.1623303 - 386.1837@1.1733357 1.1733357 (385.1765, 2373.71) 1 386.1837 386.1837@1.1733357 - 316.1095@1.188343 1.188343 (315.1022, 3326.13)(316.1099, 921.45) 1 316.1095 316.1095@1.188343 - 437.1908@1.188343 1.188343 (436.1845, 2547.44)(418.1709, 1384.74) 1 437.1908 437.1908@1.188343 - 630.4856@1.1923451 1.1923451 (629.4783, 1779.59)(630.4818, 1035.86) 1 630.4856 630.4856@1.1923451 - 322.1766@1.1919019 1.1919019 (321.16992, 3364.7852)(322.1713, 1309.3) 2 322.1766 322.1766@1.1919019 - 337.9268@1.2053516 1.2053516 (336.9195, 1766.31) 1 337.9268 337.9268@1.2053516 - 267.9669@1.206352 1.206352 (266.9596, 1748.94) 1 267.9669 267.9669@1.206352 - 442.2192@1.208353 1.208353 (441.2119, 1848.11)(442.2104, 712.7) 1 442.2192 442.2192@1.208353 - 472.2492@1.1445959 1.1445959 (471.23856, 3015.74)(472.2454, 1419.67) 2 472.2492 472.2492@1.1445959 - 342.1319@1.212355 1.212355 (341.1268, 2091.03)(323.1118, 2040.15)(324.1068, 938.6) 1 342.1319 342.1319@1.212355 - 421.19@1.212355 1.212355 (420.1827, 1542.35) 1 421.19 421.19@1.212355 - 377.1351@1.234366 1.234366 (376.1279, 1552.67) 1 377.1351 377.1351@1.234366 - 391.208@1.2383682 1.2383682 (390.2007, 1862.29) 1 391.208 391.208@1.2383682 - 450.2617@1.2417471 1.2417471 (449.25485, 2259.57)(450.2557, 1198.91) 2 450.2617 450.2617@1.2417471 - 361.2204@1.2493736 1.2493736 (360.2131, 2633.17)(361.2222, 1029.01) 1 361.2204 361.2204@1.2493736 - 491.0804@1.2523751 1.2523751 (490.0731, 863.07) 1 491.0804 491.0804@1.2523751 - 299.083@1.2573776 1.2573776 (298.0757, 2067.44) 1 299.083 299.083@1.2573776 - 433.1565@1.2613797 1.2613797 (432.1492, 910.16) 1 433.1565 433.1565@1.2613797 - 190.0295@1.2763873 1.2763873 (189.0222, 2680.02) 1 190.0295 190.0295@1.2763873 - 454.1826@1.470488 1.470488 (453.1753, 940.79) 1 454.1826 454.1826@1.470488 - 346.2317@1.5725421 1.5725421 (345.2244, 1289.49) 1 346.2317 346.2317@1.5725421 - 402.9308@1.5835478 1.5835478 (401.9236, 1159.48) 1 402.9308 402.9308@1.5835478 - 471.1308@1.5975553 1.5975553 (470.1235, 2576.38) 1 471.1308 471.1308@1.5975553 - 231.0391@1.5985559 1.5985559 (230.0318, 11510.3)(231.0343, 1405.18) 1 231.0391 231.0391@1.5985559 - 458.0844@1.6135639 1.6135639 (457.0771, 10285.77)(458.0801, 2451.06)(459.0773, 913.94) 1 458.0844 458.0844@1.6135639 - 712.0866@1.6165656 1.6165656 (711.0794, 1725.69) 1 712.0866 712.0866@1.6165656 - 507.0666@1.6265708 1.6265708 (506.0593, 11606.13)(507.0621, 2171.06)(508.0606, 878.15) 1 507.0666 507.0666@1.6265708 - 785.0922@1.6315736 1.6315736 (784.0849, 2329.28)(785.0905, 977.08) 1 785.0922 785.0922@1.6315736 - 231.0394@1.6385772 1.6385772 (230.0321, 11283.8)(231.0351, 1179.28) 1 231.0394 231.0394@1.6385772 - 526.2357@1.66259 1.66259 (525.2284, 1068.56) 1 526.2357 526.2357@1.66259 - 154.0631@1.7169541 1.7169541 (343.09625, 2901.4102)(153.0556, 1817.355) 2 154.0631 154.0631@1.7169541 - 764.544@1.8286787 1.8286787 (763.5367, 3227.97) 1 764.544 764.544@1.8286787 - 198.1256@2.1488454 2.1488454 (197.1183, 1853.49) 1 198.1256 198.1256@2.1488454 - 303.0812@2.6830857 2.6830857 (302.0739, 1306.5) 1 303.0812 303.0812@2.6830857 - 321.0911@3.0345383 3.0345383 (320.08426, 1256.2567) 3 321.0911 321.0911@3.0345383 - 285.0674@3.1382232 3.1382232 (284.0601, 2436.15)(285.0607, 636.65) 1 285.0674 285.0674@3.1382232 - 407.0329@3.1382232 3.1382232 (406.0256, 1698.08)(407.0288, 847.2) 1 407.0329 407.0329@3.1382232 - 396.0717@3.1402235 3.1402235 (395.0644, 1806.16)(396.0664, 537.05) 1 396.0717 396.0717@3.1402235 - 247.0455@3.147225 3.147225 (246.0382, 5598.58)(247.0443, 771.91) 1 247.0455 247.0455@3.147225 - 448.0856@3.1502256 3.1502256 (447.0783, 1789.29)(448.0797, 522.68) 1 448.0856 448.0856@3.1502256 - 415.9159@3.626266 3.626266 (414.9086, 1934.16) 1 415.9159 415.9159@3.626266 - 313.062@3.7932496 3.7932496 (312.0547, 2731.31)(313.0569, 748.52) 1 313.062 313.062@3.7932496 - 277.0629@4.2461085 4.2461085 (276.0556, 1268.45) 1 277.0629 277.0629@4.2461085 - 945.5816@4.638855 4.638855 (944.5743, 2109.42) 1 945.5816 945.5816@4.638855 - 953.5599@4.639854 4.639854 (952.5526, 754.98)(953.5378, 685.49)(954.5497, 846.41) 1 953.5599 953.5599@4.639854 - 624.0262@5.166287 5.166287 (623.0189, 2059.91) 1 624.0262 624.0262@5.166287 - 815.5486@5.512752 5.512752 (814.5413, 1140.28)(815.5555, 772.77) 1 815.5486 815.5486@5.512752 - 867.5467@5.5377083 5.5377083 (866.5394, 1882.64)(867.5447, 977.39) 1 867.5467 867.5467@5.5377083 - 905.5264@5.8346057 5.8346057 (904.52246, 1433.295)(905.5225, 852.345)(906.5325, 1597.75)(907.5315, 906.43) 2 905.5264 905.5264@5.8346057 - 904.5832@5.8387394 5.8387394 (903.5744, 1914.7167)(904.5809, 1205.8334)(905.5849, 616.98) 3 904.5832 904.5832@5.8387394 - 970.8431@5.8471 5.8471 (969.8359, 1375.78) 1 970.8431 970.8431@5.8471 - 916.547@5.8570776 5.8570776 (915.5397, 1137.63) 1 916.547 916.547@5.8570776 - 829.3208@6.567183 6.567183 (828.3135, 1267.15) 1 829.3208 829.3208@6.567183 - 753.4051@6.8273005 6.8273005 (752.3978, 1025.83) 1 753.4051 753.4051@6.8273005 - 669.3841@7.2068152 7.2068152 (668.3768, 1383.59) 1 669.3841 669.3841@7.2068152 - 411.1687@0.6997974 0.6997974 (410.1614, 2018.18)(411.1649, 656.46) 1 411.1687 411.1687@0.6997974 - 263.996@0.81675154 0.81675154 (262.9887, 1256.2) 1 263.996 263.996@0.81675154 - 454.9974@0.83074576 0.83074576 (453.9901, 1592.31) 1 454.9974 454.9974@0.83074576 - 227.8697@0.83874243 0.83874243 (226.8624, 2184.77) 1 227.8697 227.8697@0.83874243 - 979.9845@0.85978425 0.85978425 (978.977, 1291.48) 2 979.9845 979.9845@0.85978425 - 135.044@0.86573106 0.86573106 (134.0367, 1800.73) 1 135.044 135.044@0.86573106 - 440.2806@0.8777259 0.8777259 (439.2734, 2415.53) 1 440.2806 440.2806@0.8777259 - 168.042@0.9247053 0.9247053 (167.0347, 3367.2)(168.0345, 1126.0) 1 168.042 168.042@0.9247053 - 669.633@1.039273 1.039273 (668.62537, 2066.62) 2 669.633 669.633@1.039273 - 378.7766@1.0406514 1.0406514 (377.7694, 935.33) 1 378.7766 378.7766@1.0406514 - 236.0716@1.1038932 1.1038932 (471.13785, 2886.165)(472.1308, 762.07)(473.1394, 1374.11)(235.064, 919.7) 2 236.0716 236.0716@1.1038932 - 572.3046@1.0947982 1.0947982 (571.29517, 1610.1226)(572.2976, 761.525)(573.30206, 1866.04)(553.2875, 2898.75)(554.2925, 1212.2749)(555.29205, 2681.2651)(556.2943, 893.32)(557.3007, 1368.62) 4 572.3046 572.3046@1.0947982 - 733.2507@1.0916265 1.0916265 (732.2435, 1332.82)(733.2335, 900.37)(734.2404, 1353.58) 1 733.2507 733.2507@1.0916265 - 771.5732@1.0924299 1.0924299 (770.56616, 2091.065)(771.57166, 1224.245)(772.5649, 2028.21) 2 771.5732 771.5732@1.0924299 - 378.2774@1.1016215 1.1016215 (377.2702, 2184.8) 1 378.2774 378.2774@1.1016215 - 263.0817@1.1156145 1.1156145 (262.0744, 7487.12) 1 263.0817 263.0817@1.1156145 - 571.0715@1.1169187 1.1169187 (606.0407, 5766.3003)(607.04443, 1555.1266)(608.0386, 12465.066)(609.04156, 3452.5566)(610.0368, 8877.696)(611.039, 2275.21)(612.03625, 2016.5366)(570.06366, 1076.9833) 3 571.0715 571.0715@1.1169187 - 94.0417@1.122611 1.122611 (93.0344, 4663.24)(94.0303, 748.43) 1 94.0417 94.0417@1.122611 - 404.1114@1.2315542 1.2315542 (403.1042, 1525.91) 1 404.1114 404.1114@1.2315542 - 154.0273@1.3454913 1.3454913 (153.02, 1690.36) 1 154.0273 154.0273@1.3454913 - 460.2021@1.3454913 1.3454913 (459.1948, 2090.61) 1 460.2021 460.2021@1.3454913 - 413.9178@1.5143918 1.5143918 (412.9105, 1432.74) 1 413.9178 413.9178@1.5143918 - 777.5195@1.6523055 1.6523055 (776.5122, 1565.29)(777.5166, 927.16) 1 777.5195 777.5195@1.6523055 - 154.0249@1.6782888 1.6782888 (188.9938, 1185.14)(153.0177, 2438.62) 1 154.0249 154.0249@1.6782888 - 330.1101@1.6922488 1.6922488 (329.10297, 1503.455)(330.1038, 522.92) 2 330.1101 330.1101@1.6922488 - 236.9258@1.855171 1.855171 (235.9185, 6237.5)(236.92, 1124.82)(237.9164, 2154.87) 1 236.9258 236.9258@1.855171 - 478.9975@1.8761566 1.8761566 (477.9903, 1425.44) 1 478.9975 478.9975@1.8761566 - 221.0398@1.8831517 1.8831517 (220.0326, 1213.11) 1 221.0398 221.0398@1.8831517 - 394.1776@2.1199834 2.1199834 (393.1703, 1891.9) 1 394.1776 394.1776@2.1199834 - 216.1359@2.1209826 2.1209826 (215.1287, 943.36) 1 216.1359 216.1359@2.1209826 - 384.0711@2.1279774 2.1279774 (383.0638, 994.02) 1 384.0711 384.0711@2.1279774 - 243.1158@2.1724496 2.1724496 (242.10786, 1629.7999) 3 243.1158 243.1158@2.1724496 - 348.026@2.1659496 2.1659496 (347.0188, 1278.78) 1 348.026 348.026@2.1659496 - 233.0782@2.183936 2.183936 (232.0709, 1937.0) 1 233.0782 233.0782@2.183936 - 181.8663@2.2428923 2.2428923 (180.8591, 2278.05) 1 181.8663 181.8663@2.2428923 - 370.0679@2.278865 2.278865 (369.0606, 937.84) 1 370.0679 370.0679@2.278865 - 944.0212@2.7265143 2.7265143 (943.0139, 1127.85)(944.0105, 289.47) 1 944.0212 944.0212@2.7265143 - 412.1196@2.8608544 2.8608544 (411.112, 2061.6323)(412.1154, 1023.12)(393.1021, 2274.01) 4 412.1196 412.1196@2.8608544 - 132.0422@2.9083664 2.9083664 (131.0351, 2877.01)(113.0243, 48285.71) 1 132.0422 132.0422@2.9083664 - 297.0936@3.0052865 3.0052865 (296.0863, 1331.36) 1 297.0936 297.0936@3.0052865 - 371.1382@3.054246 3.054246 (370.1309, 1022.89)(371.1255, 471.43) 1 371.1382 371.1382@3.054246 - 394.1089@3.060241 3.060241 (393.1016, 1246.59) 1 394.1089 394.1089@3.060241 - 279.0852@3.2450874 3.2450874 (278.078, 2288.07) 1 279.0852 279.0852@3.2450874 - 741.5277@4.0336847 4.0336847 (740.5206, 1052.0751) 2 741.5277 741.5277@4.0336847 - 1009.5703@4.6167364 4.6167364 (1008.56226, 1917.9299) 2 1009.5703 1009.5703@4.6167364 - 997.5449@4.6759357 4.6759357 (996.5376, 1457.01) 1 997.5449 997.5449@4.6759357 - 270.0736@4.6769347 4.6769347 (269.0664, 1243.03) 1 270.0736 270.0736@4.6769347 - 571.8135@4.6837387 4.6837387 (570.80664, 3049.55)(571.8142, 945.52)(572.8039, 1292.01) 2 571.8135 571.8135@4.6837387 - 864.5655@4.73889 4.73889 (863.5582, 4064.63)(864.5638, 1380.13) 1 864.5655 864.5655@4.73889 - 848.5408@4.753879 4.753879 (847.5335, 1034.6) 1 848.5408 848.5408@4.753879 - 699.5186@4.839818 4.839818 (698.5113, 1249.65) 1 699.5186 699.5186@4.839818 - 299.9666@4.8837876 4.8837876 (298.9593, 2097.63) 1 299.9666 299.9666@4.8837876 - 297.9686@4.8837876 4.8837876 (296.9613, 2019.5) 1 297.9686 297.9686@4.8837876 - 515.3302@5.0037055 5.0037055 (514.3229, 1304.18) 1 515.3302 515.3302@5.0037055 - 311.9482@5.5817046 5.5817046 (310.94073, 1569.97) 2 311.9482 311.9482@5.5817046 - 887.5291@5.643323 5.643323 (886.5218, 656.73)(887.5301, 567.25) 1 887.5291 887.5291@5.643323 - 475.2685@5.729509 5.729509 (474.2614, 1963.9451)(475.2656, 739.47) 2 475.2685 475.2685@5.729509 - 1179.129@5.8202367 5.8202367 (1178.1217, 1593.04) 1 1179.129 1179.129@5.8202367 - 883.9643@5.841227 5.841227 (882.957, 1433.67) 1 883.9643 883.9643@5.841227 - 939.63@5.9195633 5.9195633 (938.6242, 1149.8334) 3 939.63 939.63@5.9195633 - 332.0972@6.2070823 6.2070823 (331.0899, 2094.07) 1 332.0972 332.0972@6.2070823 - 402.139@6.209081 6.209081 (401.1317, 1739.47)(402.1387, 607.47) 1 402.139 402.139@6.209081 - 227.0411@6.213401 6.213401 (226.03406, 1324.03) 2 227.0411 227.0411@6.213401 - 491.1663@6.21408 6.21408 (490.159, 6193.95)(491.1622, 1330.66)(492.1613, 632.28) 1 491.1663 491.1663@6.21408 - 460.1018@6.339041 6.339041 (459.0945, 1123.96) 1 460.1018 460.1018@6.339041 - 301.9982@6.661969 6.661969 (300.9909, 5659.32)(301.9921, 885.67)(302.9973, 795.1) 1 301.9982 301.9982@6.661969 - 255.0333@6.6749673 6.6749673 (254.026, 1758.04) 1 255.0333 255.0333@6.6749673 - 708.3929@6.678967 6.678967 (707.3856, 1274.87) 1 708.3929 708.3929@6.678967 - 396.0731@6.6809664 6.6809664 (395.0658, 2119.86) 1 396.0731 396.0731@6.6809664 - 243.9909@6.7549562 6.7549562 (242.9836, 2536.52)(243.9844, 585.65) 1 243.9909 243.9909@6.7549562 - 764.3808@6.7809534 6.7809534 (763.3735, 1340.29) 1 764.3808 764.3808@6.7809534 - 554.3409@6.826949 6.826949 (553.3337, 1034.7) 1 554.3409 554.3409@6.826949 - 195.9133@6.909813 6.909813 (194.906, 19072.357)(195.906, 3601.2468)(196.90436, 1059.4166) 3 195.9133 195.9133@6.909813 - 215.9602@6.9139433 6.9139433 (214.953, 1131.34) 1 215.9602 215.9602@6.9139433 - 830.2275@7.172946 7.172946 (829.2203, 2105.19)(830.2224, 943.34)(831.2167, 1199.19) 1 830.2275 830.2275@7.172946 - 898.2162@7.174946 7.174946 (897.209, 1018.03) 1 898.2162 898.2162@7.174946 - 214.8873@7.7440686 7.7440686 (213.88, 3027.82) 1 214.8873 214.8873@7.7440686 - 208.9835@13.368544 13.368544 (207.9762, 1275.45) 1 208.9835 208.9835@13.368544 - 816.062@1.0377923 1.0377923 (815.0547, 1355.49)(816.0542, 770.18)(817.0483, 544.28) 1 816.062 816.062@1.0377923 - 1009.9674@1.0380694 1.0380694 (1008.9597, 908.99335)(1009.9602, 801.7166)(1010.9579, 659.39) 3 1009.9674 1009.9674@1.0380694 - 666.3839@1.078729 1.078729 (665.3767, 947.29)(666.384, 678.18) 1 666.3839 666.3839@1.078729 - 598.2568@1.0817242 1.0817242 (597.2495, 1882.06)(598.25, 803.89)(599.2551, 1055.93) 1 598.2568 598.2568@1.0817242 - 674.298@1.0807047 1.0807047 (673.28845, 1165.4266)(674.2736, 815.52)(675.2978, 953.57)(655.28186, 886.325)(656.2801, 640.94)(657.294, 1167.68) 3 674.298 674.298@1.0807047 - 591.2732@1.0837212 1.0837212 (590.266, 1778.72) 1 591.2732 591.2732@1.0837212 - 624.4596@1.0855172 1.0855172 (623.4518, 2848.04)(624.4568, 1222.365) 2 624.4596 624.4596@1.0855172 - 773.5728@1.0914708 1.0914708 (772.5652, 3051.775)(773.5687, 1465.8401) 2 773.5728 773.5728@1.0914708 - 474.1468@1.0935073 1.0935073 (473.1402, 8677.635)(474.14514, 2206.795) 2 474.1468 474.1468@1.0935073 - 248.1777@1.1112374 1.1112374 (247.1693, 2111.8901) 2 248.1777 248.1777@1.1112374 - 564.103@1.1176676 1.1176676 (563.0957, 3019.02) 1 564.103 564.103@1.1176676 - 561.102@1.1176676 1.1176676 (560.0947, 1365.19)(561.1038, 779.27)(562.0921, 12932.28) 1 561.102 561.102@1.1176676 - 382.196@1.1206628 1.1206628 (381.1887, 3141.13) 1 382.196 382.196@1.1206628 - 380.0797@1.1230605 1.1230605 (379.07068, 2195.935)(361.0626, 1126.19) 2 380.0797 380.0797@1.1230605 - 227.1246@1.1506149 1.1506149 (226.1173, 3835.89) 1 227.1246 227.1246@1.1506149 - 693.522@1.1675875 1.1675875 (692.5148, 1083.06) 1 693.522 693.522@1.1675875 - 512.1221@1.1685858 1.1685858 (511.1148, 1455.82) 1 512.1221 512.1221@1.1685858 - 156.0788@1.1685858 1.1685858 (155.0715, 1891.69)(156.0749, 518.05) 1 156.0788 156.0788@1.1685858 - 180.1145@1.1695843 1.1695843 (179.1072, 2436.15) 1 180.1145 180.1145@1.1695843 - 456.1334@1.1705827 1.1705827 (455.1262, 1813.36)(456.128, 801.44) 1 456.1334 456.1334@1.1705827 - 465.1396@1.1845598 1.1845598 (464.1323, 964.08) 1 465.1396 465.1396@1.1845598 - 724.4231@1.1845598 1.1845598 (723.4158, 1034.16) 1 724.4231 724.4231@1.1845598 - 376.2147@1.2145107 1.2145107 (375.2074, 2429.16)(376.2187, 866.57) 1 376.2147 376.2147@1.2145107 - 430.0678@1.2514495 1.2514495 (429.0605, 1971.16) 1 430.0678 430.0678@1.2514495 - 272.1248@1.2524477 1.2524477 (271.1175, 1600.6) 1 272.1248 272.1248@1.2524477 - 784.6495@1.2544445 1.2544445 (783.6382, 718.85)(765.6339, 1339.12)(766.6321, 1058.65) 1 784.6495 784.6495@1.2544445 - 460.1862@1.2518132 1.2518132 (459.17834, 1605.015)(460.1819, 946.65)(461.1884, 794.43) 2 460.1862 460.1862@1.2518132 - 532.8365@1.4513917 1.4513917 (531.83, 1694.98)(532.8452, 1045.175) 2 532.8365 532.8365@1.4513917 - 258.1091@1.537951 1.537951 (257.1018, 2420.51) 1 258.1091 258.1091@1.537951 - 471.2218@1.9082681 1.9082681 (470.2146, 1654.48)(471.2087, 739.45) 1 471.2218 471.2218@1.9082681 - 426.9854@2.113883 2.113883 (425.9781, 1663.26) 1 426.9854 426.9854@2.113883 - 147.0684@2.1151452 2.1151452 (146.0614, 2760.42) 2 147.0684 147.0684@2.1151452 - 374.0202@2.1667843 2.1667843 (373.0129, 1008.91) 1 374.0202 374.0202@2.1667843 - 305.0565@2.1757674 2.1757674 (304.0492, 1274.04) 1 305.0565 305.0565@2.1757674 - 295.9828@2.521139 2.521139 (294.9755, 974.44) 1 295.9828 295.9828@2.521139 - 322.0088@3.0512793 3.0512793 (321.0015, 1503.31) 1 322.0088 322.0088@3.0512793 - 388.1735@3.1441808 3.1441808 (387.16583, 1476.575) 2 388.1735 388.1735@3.1441808 - 255.8884@3.5027223 3.5027223 (254.8811, 1185.81) 1 255.8884 255.8884@3.5027223 - 1075.5616@4.6044874 4.6044874 (1074.5543, 1108.55) 1 1075.5616 1075.5616@4.6044874 - 892.529@4.709574 4.709574 (891.5218, 1383.36)(892.5266, 868.55) 1 892.529 892.529@4.709574 - 287.9191@4.711576 4.711576 (286.9118, 2448.01) 1 287.9191 287.9191@4.711576 - 895.5489@4.7175817 4.7175817 (894.5416, 1990.23)(895.5466, 689.31) 1 895.5489 895.5489@4.7175817 - 747.5038@4.8537307 4.8537307 (746.4966, 2080.02) 1 747.5038 747.5038@4.8537307 - 260.0603@5.0005484 5.0005484 (259.0527, 1545.825) 2 260.0603 260.0603@5.0005484 - 995.5307@5.399749 5.399749 (994.5234, 1234.64)(995.5285, 780.23) 1 995.5307 995.5307@5.399749 - 1653.1339@5.444865 5.444865 (1652.1266, 951.0)(1653.1309, 948.06) 1 1653.1339 1653.1339@5.444865 - 771.5403@5.444865 5.444865 (770.533, 974.23)(771.5369, 654.86) 1 771.5403 771.5403@5.444865 - 1625.1049@5.451884 5.451884 (1624.0977, 1428.26)(1625.1003, 1176.15) 1 1625.1049 1625.1049@5.451884 - 821.5513@5.4579 5.4579 (820.544, 1343.09)(821.5428, 827.29) 1 821.5513 821.5513@5.4579 - 933.5705@5.472941 5.472941 (932.5632, 1134.23) 1 933.5705 933.5705@5.472941 - 332.1085@5.496605 5.496605 (331.10138, 2519.54) 2 332.1085 332.1085@5.496605 - 929.5221@5.534112 5.534112 (928.5149, 875.45) 1 929.5221 929.5221@5.534112 - 525.2705@5.8210497 5.8210497 (524.2632, 799.9)(506.2528, 1085.72) 1 525.2705 525.2705@5.8210497 - 1496.398@5.8295107 5.8295107 (1495.3918, 1326.2) 2 1496.398 1496.398@5.8295107 - 1412.756@5.830083 5.830083 (1411.7488, 786.31) 1 1412.756 1412.756@5.830083 - 871.5428@5.846143 5.846143 (870.5355, 1577.85)(871.531, 852.97) 1 871.5428 871.5428@5.846143 - 1338.2643@5.8445263 5.8445263 (1337.2579, 1093.67) 3 1338.2643 1338.2643@5.8445263 - 1088.8094@5.853169 5.853169 (1087.8022, 1057.47) 1 1088.8094 1088.8094@5.853169 - 769.455@5.8554354 5.8554354 (768.4458, 1123.8201)(769.4524, 852.6) 2 769.455 769.455@5.8554354 - 905.5232@5.8622026 5.8622026 (904.516, 1608.19)(905.5278, 871.38) 1 905.5232 905.5232@5.8622026 - 869.5618@5.9254484 5.9254484 (868.5545, 2515.21)(869.5571, 1344.82) 1 869.5618 869.5618@5.9254484 - 665.3902@6.400681 6.400681 (664.3829, 2782.96)(665.3872, 1234.17) 1 665.3902 665.3902@6.400681 - 587.2983@6.8937798 6.8937798 (586.291, 1306.02) 1 587.2983 587.2983@6.8937798 - 551.3218@6.895795 6.895795 (550.3145, 815.0)(532.3039, 1674.21) 1 551.3218 551.3218@6.895795 - 679.4055@6.9370933 6.9370933 (678.3983, 1164.23) 1 679.4055 679.4055@6.9370933 - 302.009@9.509926 9.509926 (301.0016, 7024.885)(302.00494, 1133.1499)(303.0, 3398.3901) 2 302.009 302.009@9.509926 - 1041.0443@9.510443 9.510443 (1040.0374, 20417.094)(1041.0405, 5973.37)(1042.0435, 1531.355) 2 1041.0443 1041.0443@9.510443 - 320.0212@0.7442476 0.7442476 (319.0139, 12001.04)(320.0163, 2090.33)(321.0108, 2073.39) 1 320.0212 320.0212@0.7442476 - 392.2586@0.74724436 0.74724436 (427.2277, 2740.84)(391.2523, 1275.2) 1 392.2586 392.2586@0.74724436 - 472.2161@0.74724436 0.74724436 (507.1856, 6513.15)(508.1896, 1307.74)(509.1824, 3226.87)(510.1849, 626.14)(471.2078, 1282.83) 1 472.2161 472.2161@0.74724436 - 217.9522@0.9200428 0.9200428 (216.9449, 1303.31) 1 217.9522 217.9522@0.9200428 - 412.172@0.9330269 0.9330269 (411.1648, 948.77) 1 412.172 412.172@0.9330269 - 1359.252@1.0179204 1.0179204 (1358.2446, 2621.77)(1359.2424, 2333.06)(1360.2417, 1586.16) 1 1359.252 1359.252@1.0179204 - 302.7769@1.059135 1.059135 (301.7708, 3947.9275)(302.77695, 757.0825)(303.76834, 2044.94) 4 302.7769 302.7769@1.059135 - 612.4001@1.0488803 1.0488803 (611.3928, 1050.57)(612.3984, 605.31) 1 612.4001 612.4001@1.0488803 - 738.3539@1.0488803 1.0488803 (737.3466, 1514.66)(738.3499, 820.2) 1 738.3539 738.3539@1.0488803 - 656.4247@1.0648595 1.0648595 (655.4174, 2223.86) 1 656.4247 656.4247@1.0648595 - 221.8622@1.0778426 1.0778426 (220.8549, 1564.85) 1 221.8622 221.8622@1.0778426 - 292.2392@1.07984 1.07984 (583.4711, 1829.54)(291.232, 838.07) 1 292.2392 292.2392@1.07984 - 532.2935@1.0798761 1.0798761 (531.2849, 2991.8733)(532.28424, 1279.9532)(533.281, 1838.41) 3 532.2935 532.2935@1.0798761 - 596.3051@1.0838348 1.0838348 (595.3011, 1289.83)(577.285, 2069.35)(578.2883, 1107.22) 1 596.3051 596.3051@1.0838348 - 456.3567@1.0868309 1.0868309 (455.3495, 2968.08)(456.3495, 1020.24) 1 456.3567 456.3567@1.0868309 - 356.2092@1.0928228 1.0928228 (355.2019, 9459.78)(356.2069, 2369.11)(357.2036, 4184.58) 1 356.2092 356.2092@1.0928228 - 641.5663@1.0958189 1.0958189 (640.559, 1919.43)(641.5681, 1156.34) 1 641.5663 641.5663@1.0958189 - 458.3718@1.1127963 1.1127963 (457.3645, 1969.9) 1 458.3718 458.3718@1.1127963 - 532.3742@1.1217844 1.1217844 (531.3669, 1361.07) 1 532.3742 532.3742@1.1217844 - 225.0911@1.1237817 1.1237817 (449.1746, 4669.33)(450.1763, 1325.14)(451.1709, 1705.19)(224.0848, 960.41) 1 225.0911 225.0911@1.1237817 - 402.3488@1.1267778 1.1267778 (401.3415, 2047.51) 1 402.3488 402.3488@1.1267778 - 546.2908@1.129938 1.129938 (545.2795, 1879.6951)(546.2862, 901.66504) 2 546.2908 546.2908@1.129938 - 483.362@1.1327697 1.1327697 (482.3547, 1467.84) 1 483.362 483.362@1.1327697 - 451.3033@1.1837008 1.1837008 (450.296, 1089.59) 1 451.3033 451.3033@1.1837008 - 428.3271@1.1886941 1.1886941 (427.3198, 2105.63) 1 428.3271 428.3271@1.1886941 - 488.2439@1.1584928 1.1584928 (487.23474, 2393.65)(488.241, 1053.01)(489.2376, 723.97) 2 488.2439 488.2439@1.1584928 - 379.239@1.2516073 1.2516073 (378.2331, 652.47)(360.221, 3272.81)(361.2254, 1131.05) 1 379.239 379.239@1.2516073 - 738.5279@1.2635905 1.2635905 (737.5206, 2388.88)(738.5197, 1056.2) 1 738.5279 738.5279@1.2635905 - 493.1841@1.3654462 1.3654462 (528.153, 1079.23)(492.177, 2410.27)(493.1808, 763.34) 1 493.1841 493.1841@1.3654462 - 361.2274@1.4073858 1.4073858 (360.2201, 2094.65)(361.2224, 1265.22) 1 361.2274 361.2274@1.4073858 - 126.0675@1.4363437 1.4363437 (125.0603, 1009.79) 1 126.0675 126.0675@1.4363437 - 304.1342@1.4494615 1.4494615 (303.12695, 1597.0349) 2 304.1342 304.1342@1.4494615 - 856.1091@1.455316 1.455316 (855.1018, 1763.11) 1 856.1091 856.1091@1.455316 - 442.2482@1.4692955 1.4692955 (441.241, 4826.73)(442.2439, 1295.82) 1 442.2482 442.2482@1.4692955 - 284.1622@1.4762853 1.4762853 (283.155, 1990.32) 1 284.1622 284.1622@1.4762853 - 815.5611@1.4772837 1.4772837 (814.5538, 1774.08)(815.5636, 1096.44) 1 815.5611 815.5611@1.4772837 - 444.2581@1.4672534 1.4672534 (443.25244, 1957.855)(444.2528, 814.44) 2 444.2581 444.2581@1.4672534 - 217.1404@1.5601614 1.5601614 (216.1332, 1080.03) 1 217.1404 217.1404@1.5601614 - 492.3453@1.5681494 1.5681494 (491.338, 1832.98)(492.3409, 623.83) 1 492.3453 492.3453@1.5681494 - 471.2823@1.7099365 1.7099365 (470.275, 1259.3) 1 471.2823 471.2823@1.7099365 - 212.1414@1.8627048 1.8627048 (211.1341, 998.2) 1 212.1414 212.1414@1.8627048 - 729.2389@1.877682 1.877682 (728.2316, 781.34) 1 729.2389 729.2389@1.877682 - 617.2023@1.8836728 1.8836728 (616.195, 1602.33) 1 617.2023 617.2023@1.8836728 - 509.2159@1.8866683 1.8866683 (508.2086, 1717.88) 1 509.2159 509.2159@1.8866683 - 382.0831@1.9136273 1.9136273 (381.0758, 2427.42) 1 382.0831 382.0831@1.9136273 - 501.3112@2.151268 2.151268 (500.3039, 1137.97)(501.3059, 864.38) 1 501.3112 501.3112@2.151268 - 225.0454@2.1551898 2.1551898 (224.03813, 2027.3033) 3 225.0454 225.0454@2.1551898 - 325.2238@2.250121 2.250121 (324.2165, 1082.05) 1 325.2238 325.2238@2.250121 - 405.0193@2.2679455 2.2679455 (404.01147, 1520.615) 2 405.0193 405.0193@2.2679455 - 182.0587@3.1589582 3.1589582 (363.1103, 1347.85)(181.0513, 857.18) 1 182.0587 182.0587@3.1589582 - 513.2753@3.2218971 3.2218971 (512.268, 5614.49)(513.2717, 1129.3)(514.2726, 599.83) 1 513.2753 513.2753@3.2218971 - 165.0792@3.5266535 3.5266535 (329.1539, 1113.85)(164.0716, 1189.66) 1 165.0792 165.0792@3.5266535 - 513.1402@3.5416439 3.5416439 (512.133, 1885.7)(513.1348, 810.35) 1 513.1402 513.1402@3.5416439 - 513.2752@3.8844943 3.8844943 (512.2679, 1739.82) 1 513.2752 513.2752@3.8844943 - 515.2911@3.9034903 3.9034903 (1029.5741, 3885.01)(1030.5767, 2896.85)(1031.5759, 1307.36)(514.2839, 195390.86)(515.287, 57311.1)(516.2868, 17437.13)(517.2864, 3608.35)(518.2879, 623.28) 1 515.2911 515.2911@3.9034903 - 575.249@4.586689 4.586689 (574.2417, 1190.2) 1 575.249 575.249@4.586689 - 485.8771@5.9598927 5.9598927 (484.87, 1370.8) 2 485.8771 485.8771@5.9598927 - 182.0788@6.1619015 6.1619015 (181.07149, 3916.0469)(182.0713, 663.06) 3 182.0788 182.0788@6.1619015 - 437.8944@6.457965 6.457965 (436.8871, 793.98) 1 437.8944 437.8944@6.457965 - 304.2391@6.639954 6.639954 (303.2318, 1493.41) 1 304.2391 304.2391@6.639954 - 1159.7069@6.772738 6.772738 (1158.6996, 1887.48) 1 1159.7069 1159.7069@6.772738 - 217.9171@7.7583466 7.7583466 (216.9098, 1255.39) 1 217.9171 217.9171@7.7583466 - 259.9624@13.473832 13.473832 (258.9551, 1172.93) 1 259.9624 259.9624@13.473832 - 350.0444@0.727158 0.727158 (349.03784, 6039.7197)(350.04102, 1432.705) 2 350.0444 350.0444@0.727158 - 312.1016@0.73509187 0.73509187 (311.0943, 1519.51) 1 312.1016 312.1016@0.73509187 - 346.1447@0.76509625 0.76509625 (345.1374, 6769.25)(346.1398, 1262.4)(347.1364, 844.45) 1 346.1447 346.1447@0.76509625 - 278.0444@0.78366923 0.78366923 (277.0371, 2225.79) 2 278.0444 278.0444@0.78366923 - 209.0852@0.8521097 0.8521097 (417.1619, 3610.24)(418.163, 795.64)(208.0793, 2116.69) 1 209.0852 209.0852@0.8521097 - 440.1508@0.8561103 0.8561103 (439.1435, 3038.27)(440.1493, 640.33) 1 440.1508 440.1508@0.8561103 - 416.1523@0.8821145 0.8821145 (415.145, 1201.1) 1 416.1523 416.1523@0.8821145 - 510.1617@0.91311955 0.91311955 (509.1544, 1381.81) 1 510.1617 510.1617@0.91311955 - 203.9367@0.9141197 0.9141197 (202.9294, 3508.55)(203.9319, 952.05)(204.9321, 4041.96) 1 203.9367 203.9367@0.9141197 - 551.273@1.0701472 1.0701472 (550.2658, 2099.84) 1 551.273 551.273@1.0701472 - 574.2769@1.080233 1.080233 (573.2665, 1194.915)(574.2782, 635.96497)(575.2599, 1495.71) 2 574.2769 574.2769@1.080233 - 308.2671@1.107154 1.107154 (307.2598, 1488.0) 1 308.2671 308.2671@1.107154 - 532.1945@1.1141553 1.1141553 (531.1873, 913.55)(532.1881, 510.6) 1 532.1945 532.1945@1.1141553 - 517.1401@1.1232426 1.1232426 (516.1324, 1110.095)(517.1422, 723.95)(518.1421, 12367.57) 2 517.1401 517.1401@1.1232426 - 315.1906@1.123157 1.123157 (314.1833, 2794.07) 1 315.1906 315.1906@1.123157 - 397.2104@1.1051979 1.1051979 (396.20148, 1823.1599)(397.2181, 557.52) 2 397.2104 397.2104@1.1051979 - 515.1199@1.1291581 1.1291581 (514.1127, 1311.3)(515.1051, 756.76) 1 515.1199 515.1199@1.1291581 - 192.0784@1.1321588 1.1321588 (191.0712, 1702.02) 1 192.0784 192.0784@1.1321588 - 110.0729@1.1531628 1.1531628 (219.1375, 842.05)(109.0658, 1799.51) 1 110.0729 110.0729@1.1531628 - 322.2137@1.1561635 1.1561635 (321.2061, 2366.75)(303.1961, 3724.32) 1 322.2137 322.2137@1.1561635 - 134.9991@1.1761672 1.1761672 (133.9919, 4890.01) 1 134.9991 134.9991@1.1761672 - 412.2437@1.2141749 1.2141749 (411.2365, 1398.47) 1 412.2437 412.2437@1.2141749 - 489.1417@1.2161752 1.2161752 (488.1345, 875.49) 1 489.1417 489.1417@1.2161752 - 230.1517@1.2471814 1.2471814 (229.1445, 1441.42) 1 230.1517 230.1517@1.2471814 - 206.0942@1.3862109 1.3862109 (205.0869, 1562.28) 1 206.0942 206.0942@1.3862109 - 252.067@1.5392455 1.5392455 (251.0597, 1397.51) 1 252.067 252.067@1.5392455 - 384.2684@1.5642514 1.5642514 (383.2612, 1263.68) 1 384.2684 384.2684@1.5642514 - 258.0848@1.6342682 1.6342682 (293.055, 1004.47)(257.0774, 1600.5) 1 258.0848 258.0848@1.6342682 - 701.1459@1.7132877 1.7132877 (700.1386, 1157.35) 1 701.1459 701.1459@1.7132877 - 208.0758@1.7222899 1.7222899 (207.0658, 1067.0)(189.0582, 6177.42) 1 208.0758 208.0758@1.7222899 - 242.1151@1.7312921 1.7312921 (241.1078, 1246.98) 1 242.1151 242.1151@1.7312921 - 370.236@1.7452958 1.7452958 (369.2288, 1201.27) 1 370.236 370.236@1.7452958 - 140.0336@1.8823314 1.8823314 (139.0263, 6900.79) 1 140.0336 140.0336@1.8823314 - 326.0257@2.1153958 2.1153958 (325.0184, 1903.0)(326.0277, 756.38) 1 326.0257 326.0257@2.1153958 - 201.0584@2.1173964 2.1173964 (200.0511, 3502.02) 1 201.0584 201.0584@2.1173964 - 302.1053@2.1213975 2.1213975 (337.0754, 1687.98)(338.0835, 851.12)(301.097, 2226.79) 1 302.1053 302.1053@2.1213975 - 412.102@2.1344013 2.1344013 (411.0948, 1286.56) 1 412.102 412.102@2.1344013 - 360.1239@2.1614091 2.1614091 (359.1166, 1366.13) 1 360.1239 360.1239@2.1614091 - 176.0268@2.170434 2.170434 (387.0273, 646.12)(210.9945, 1157.67)(175.02121, 840.26) 2 176.0268 176.0268@2.170434 - 381.0584@2.616764 2.616764 (380.0511, 1273.49) 2 381.0584 381.0584@2.616764 - 563.1504@2.7736006 2.7736006 (562.1431, 1179.64) 1 563.1504 563.1504@2.7736006 - 508.063@2.8636308 2.8636308 (507.0557, 1159.17)(508.0564, 637.32) 1 508.063 508.063@2.8636308 - 271.1617@2.9316542 2.9316542 (270.1545, 862.02) 1 271.1617 271.1617@2.9316542 - 375.0127@3.171405 3.171405 (374.0056, 1805.8234)(375.007, 668.94) 3 375.0127 375.0127@3.171405 - 75.0324@4.092085 4.092085 (74.0251, 1309.76) 1 75.0324 75.0324@4.092085 - 297.0851@4.602441 4.602441 (296.07834, 1920.5801) 2 297.0851 297.0851@4.602441 - 888.5898@5.4126124 5.4126124 (887.5825, 1171.15)(888.5923, 1243.71)(889.5944, 897.09) 1 888.5898 888.5898@5.4126124 - 533.2742@5.625697 5.625697 (532.2669, 1115.28) 1 533.2742 533.2742@5.625697 - 755.4043@5.8291864 5.8291864 (754.39404, 1459.5249)(755.39233, 875.73) 2 755.4043 755.4043@5.8291864 - 1338.7675@5.8557878 5.8557878 (1337.7603, 1250.21) 1 1338.7675 1338.7675@5.8557878 - 533.2749@5.86079 5.86079 (532.2676, 1034.16)(514.2571, 3072.21)(515.259, 1118.97) 1 533.2749 533.2749@5.86079 - 943.5702@5.8637905 5.8637905 (942.562, 1227.23)(924.5536, 1061.41)(925.5619, 840.1) 1 943.5702 943.5702@5.8637905 - 349.9027@5.948824 5.948824 (348.8954, 1501.66) 1 349.9027 349.9027@5.948824 - 749.3727@6.4970307 6.4970307 (748.3654, 854.73) 1 749.3727 749.3727@6.4970307 - 1612.0615@6.7711296 6.7711296 (1611.0542, 1124.33)(1612.0529, 1151.3)(1613.062, 1405.01)(1614.0719, 969.86) 1 1612.0615 1612.0615@6.7711296 - 1026.6388@6.8451557 6.8451557 (1025.6316, 755.16) 1 1026.6388 1026.6388@6.8451557 - 189.0289@7.3083115 7.3083115 (188.0216, 1341.29) 1 189.0289 189.0289@7.3083115 - 446.1984@0.8556086 0.8556086 (445.1911, 1821.27) 1 446.1984 446.1984@0.8556086 - 426.1867@0.9085844 0.9085844 (425.1795, 865.74) 1 426.1867 426.1867@0.9085844 - 914.0131@1.0355252 1.0355252 (913.0058, 1996.92)(914.0049, 1108.41) 1 914.0131 914.0131@1.0355252 - 288.2087@1.0795045 1.0795045 (575.4101, 4176.42)(576.4156, 1833.63)(577.4256, 2349.56)(287.2015, 866.41) 1 288.2087 288.2087@1.0795045 - 370.2121@1.080504 1.080504 (369.2048, 2036.87) 1 370.2121 370.2121@1.080504 - 652.3658@1.0835025 1.0835025 (651.3585, 1047.68)(652.3672, 697.83) 1 652.3658 652.3658@1.0835025 - 482.339@1.0835025 1.0835025 (481.3317, 4533.46)(482.3354, 1632.56) 1 482.339 482.339@1.0835025 - 602.2951@1.0835025 1.0835025 (601.2878, 4385.91)(602.2902, 1598.34)(603.2976, 4430.16)(604.306, 1577.73)(605.3105, 2224.09) 1 602.2951 602.2951@1.0835025 - 576.28@1.0855016 1.0855016 (575.2727, 2807.8)(576.28, 1181.81)(577.2769, 2778.71) 1 576.28 576.28@1.0855016 - 498.3683@1.0885001 1.0885001 (497.361, 2568.55)(498.3618, 878.83) 1 498.3683 498.3683@1.0885001 - 305.243@1.1064916 1.1064916 (304.2357, 3210.34)(305.2464, 1200.06) 1 305.243 305.243@1.1064916 - 426.2948@1.1074911 1.1074911 (425.2875, 1224.93)(426.2945, 645.62) 1 426.2948 426.2948@1.1074911 - 484.355@1.1184858 1.1184858 (483.3477, 7875.0)(484.3499, 2641.65)(485.3329, 1286.78) 1 484.355 484.355@1.1184858 - 671.0702@1.128481 1.128481 (670.0629, 1156.33) 1 671.0702 671.0702@1.128481 - 715.501@1.1324792 1.1324792 (714.4937, 1292.67) 1 715.501 715.501@1.1324792 - 137.9992@1.1334786 1.1334786 (136.9919, 908.69) 1 137.9992 137.9992@1.1334786 - 221.1542@1.1524696 1.1524696 (220.1469, 7913.93) 1 221.1542 221.1542@1.1524696 - 500.3485@1.2304322 1.2304322 (499.3412, 1134.05) 1 500.3485 500.3485@1.2304322 - 572.6825@1.4500085 1.4500085 (607.65234, 2237.095)(571.67566, 755.72) 2 572.6825 572.6825@1.4500085 - 85.0167@1.455325 1.455325 (84.0094, 1685.91) 1 85.0167 85.0167@1.455325 - 112.0668@1.4563246 1.4563246 (111.0595, 1626.06) 1 112.0668 112.0668@1.4563246 - 288.1932@1.6032565 1.6032565 (287.186, 1028.99) 1 288.1932 288.1932@1.6032565 - 188.1414@1.7192049 1.7192049 (187.1342, 1792.33) 1 188.1414 188.1414@1.7192049 - 229.0433@2.1140506 2.1140506 (228.036, 1577.03) 1 229.0433 229.0433@2.1140506 - 532.2351@2.1140506 2.1140506 (531.2278, 1018.27) 1 532.2351 532.2351@2.1140506 - 315.1778@2.1200488 2.1200488 (314.1705, 1966.09) 1 315.1778 315.1778@2.1200488 - 816.5374@2.293996 2.293996 (815.5301, 881.13)(816.5333, 563.45) 1 816.5374 816.5374@2.293996 - 131.095@2.75192 2.75192 (130.0877, 1353.56) 1 131.095 131.095@2.75192 - 298.1261@2.7609196 2.7609196 (297.1189, 1611.28) 1 298.1261 298.1261@2.7609196 - 341.9117@2.7899184 2.7899184 (340.9044, 935.0) 1 341.9117 341.9117@2.7899184 - 296.147@3.0879378 3.0879378 (295.1397, 2597.84) 1 296.147 296.147@3.0879378 - 290.0764@3.4340382 3.4340382 (289.0692, 1600.49) 1 290.0764 290.0764@3.4340382 - 379.875@4.173602 4.173602 (378.8677, 1725.67) 1 379.875 379.875@4.173602 - 1007.5711@4.6001906 4.6001906 (1006.5638, 3375.31) 1 1007.5711 1007.5711@4.6001906 - 104.0111@4.607202 4.607202 (103.0038, 5005.47) 1 104.0111 104.0111@4.607202 - 767.9829@4.6332455 4.6332455 (766.9757, 1167.08) 1 767.9829 767.9829@4.6332455 - 839.6933@4.6402574 4.6402574 (838.686, 1671.1) 1 839.6933 839.6933@4.6402574 - 727.5493@4.8516426 4.8516426 (726.542, 1414.08)(727.5471, 708.78) 1 727.5493 727.5493@4.8516426 - 1057.5366@5.4320197 5.4320197 (1056.5294, 1669.57)(1057.5333, 548.92) 1 1057.5366 1057.5366@5.4320197 - 189.0994@5.535225 5.535225 (188.09201, 1366.6799) 2 189.0994 189.0994@5.535225 - 328.2414@5.6326146 5.6326146 (327.2341, 1721.34) 1 328.2414 328.2414@5.6326146 - 504.3019@5.6582875 5.6582875 (503.29443, 2109.2852)(504.3049, 1062.05) 2 504.3019 504.3019@5.6582875 - 467.3373@5.743973 5.743973 (466.33, 962.86) 1 467.3373 467.3373@5.743973 - 1478.7506@5.8453164 5.8453164 (1477.7433, 1180.52) 1 1478.7506 1478.7506@5.8453164 - 1043.1536@5.8493304 5.8493304 (1042.1462, 1503.59) 1 1043.1536 1043.1536@5.8493304 - 252.1191@6.208696 6.208696 (251.1119, 1354.05) 1 252.1191 252.1191@6.208696 - 627.3545@6.7140217 6.7140217 (626.3472, 1001.28) 1 627.3545 627.3545@6.7140217 - 1180.6699@6.7140217 6.7140217 (1179.6627, 2073.4)(1180.6649, 1817.36)(1181.674, 699.31) 1 1180.6699 1180.6699@6.7140217 - 726.3146@6.748197 6.748197 (725.3073, 1122.52)(726.3211, 761.0) 1 726.3146 726.3146@6.748197 - 1178.673@6.772322 6.772322 (1177.6656, 1171.72) 1 1178.673 1178.673@6.772322 - 1091.7185@6.774333 6.774333 (1090.7112, 8150.43) 1 1091.7185 1091.7185@6.774333 - 1613.9824@6.8426943 6.8426943 (1612.9751, 27293.02)(1613.978, 9467.23)(1614.98, 2777.8) 1 1613.9824 1613.9824@6.8426943 - 609.2469@0.8437278 0.8437278 (608.2396, 1003.62) 1 609.2469 609.2469@0.8437278 - 912.0172@1.0386382 1.0386382 (911.0099, 1267.89)(912.0072, 1172.75)(913.0056, 902.5) 1 912.0172 912.0172@1.0386382 - 684.3101@1.0616269 1.0616269 (683.3029, 6120.45)(684.3041, 1543.69) 1 684.3101 684.3101@1.0616269 - 425.1777@1.0642111 1.0642111 (424.17075, 3128.205)(425.17493, 1233.63) 2 425.1777 425.1777@1.0642111 - 192.8593@1.0816169 1.0816169 (191.852, 1372.2) 1 192.8593 192.8593@1.0816169 - 476.1613@1.0859666 1.0859666 (475.1544, 3288.25)(476.1557, 1038.4751)(477.163, 2339.92) 2 476.1613 476.1613@1.0859666 - 213.1153@1.1136006 1.1136006 (212.108, 19777.23)(213.1126, 8891.6) 1 213.1153 213.1153@1.1136006 - 380.0716@1.1225961 1.1225961 (379.0643, 946.22) 1 380.0716 380.0716@1.1225961 - 331.2436@1.3214891 1.3214891 (330.2363, 3184.29) 1 331.2436 331.2436@1.3214891 - 739.999@1.4504145 1.4504145 (738.9917, 841.64) 1 739.999 739.999@1.4504145 - 588.7492@1.4564111 1.4564111 (587.742, 2033.04)(588.7463, 608.81) 1 588.7492 588.7492@1.4564111 - 969.5674@1.5803359 1.5803359 (968.5602, 774.63)(969.5676, 778.11) 1 969.5674 969.5674@1.5803359 - 761.5262@1.5853328 1.5853328 (760.5189, 2771.48)(761.5224, 1496.47) 1 761.5262 761.5262@1.5853328 - 338.0766@1.6223098 1.6223098 (337.0693, 1934.58) 1 338.0766 338.0766@1.6223098 - 878.4539@1.6303116 1.6303116 (877.4457, 1426.77)(878.4485, 996.42) 2 878.4539 878.4539@1.6303116 - 210.091@1.7192482 1.7192482 (209.0818, 781.78)(191.0733, 7073.76) 1 210.091 210.091@1.7192482 - 975.5095@1.8721477 1.8721477 (974.5022, 1055.61)(975.5089, 548.28) 1 975.5095 975.5095@1.8721477 - 737.5254@2.1149812 2.1149812 (736.5181, 1331.03) 1 737.5254 737.5254@2.1149812 - 362.0316@2.117979 2.117979 (361.0233, 1136.11)(343.014, 2441.9)(344.0138, 1399.01) 1 362.0316 362.0316@2.117979 - 462.1705@2.1538627 2.1538627 (461.16397, 1253.4766) 3 462.1705 462.1705@2.1538627 - 398.1661@2.160949 2.160949 (397.1589, 3097.98)(398.1579, 553.72)(399.1563, 1189.2) 1 398.1661 398.1661@2.160949 - 231.0411@2.1839328 2.1839328 (230.0338, 1735.09) 1 231.0411 231.0411@2.1839328 - 320.1241@2.2858603 2.2858603 (319.1168, 1318.04) 1 320.1241 320.1241@2.2858603 - 282.046@2.294854 2.294854 (317.0184, 663.2)(281.0371, 1237.0) 1 282.046 282.046@2.294854 - 945.0169@2.3288293 2.3288293 (944.0096, 1049.65)(945.0097, 386.77) 1 945.0169 945.0169@2.3288293 - 80.9647@2.8214698 2.8214698 (79.9574, 4274.53)(80.9645, 855.61) 1 80.9647 80.9647@2.8214698 - 514.2793@2.911404 2.911404 (513.2721, 2373.45)(514.2711, 663.12) 1 514.2793 514.2793@2.911404 - 501.8093@4.638313 4.638313 (500.8022, 1563.1)(501.8045, 534.45)(502.8002, 856.4)(482.7911, 845.9) 1 501.8093 501.8093@4.638313 - 800.0065@4.64431 4.64431 (798.9993, 1500.07) 1 800.0065 800.0065@4.64431 - 562.8157@4.6453094 4.6453094 (561.8084, 1323.67) 1 562.8157 562.8157@4.6453094 - 835.6954@4.6503077 4.6503077 (834.6882, 891.88) 1 835.6954 835.6954@4.6503077 - 560.8162@4.6593037 4.6593037 (559.809, 1462.52) 1 560.8162 560.8162@4.6593037 - 600.7289@4.6623025 4.6623025 (599.7216, 13371.56)(600.7236, 2651.48) 1 600.7289 600.7289@4.6623025 - 614.7448@4.663302 4.663302 (613.7375, 7692.71)(614.7397, 2063.2) 1 614.7448 614.7448@4.663302 - 902.5495@4.7142797 4.7142797 (901.5423, 1427.88)(902.5447, 786.22) 1 902.5495 902.5495@4.7142797 - 927.5442@5.366203 5.366203 (926.53735, 1424.735)(927.5383, 895.5) 2 927.5442 927.5442@5.366203 - 79.9665@5.453064 5.453064 (78.9593, 2723.06) 1 79.9665 79.9665@5.453064 - 1087.539@5.598048 5.598048 (1086.5316, 1234.5) 1 1087.539 1087.539@5.598048 - 143.0581@5.7577376 5.7577376 (142.0509, 1371.1266) 3 143.0581 143.0581@5.7577376 - 1678.028@5.835043 5.835043 (1677.0208, 971.27) 1 1678.028 1678.028@5.835043 - 975.1655@5.857044 5.857044 (974.1583, 896.27) 1 975.1655 975.1655@5.857044 - 942.5626@5.864565 5.864565 (941.5539, 1001.11)(942.5536, 715.48) 2 942.5626 942.5626@5.864565 - 143.0584@6.217095 6.217095 (142.0511, 2551.53) 1 143.0584 143.0584@6.217095 - 296.1467@6.261106 6.261106 (295.1394, 1421.05) 1 296.1467 296.1467@6.261106 - 844.3667@6.6772676 6.6772676 (843.3594, 1071.77) 1 844.3667 844.3667@6.6772676 - 1225.704@6.716288 6.716288 (1224.6967, 911.91) 1 1225.704 1225.704@6.716288 - 106.0268@7.243932 7.243932 (105.0195, 21697.355)(106.0234, 1274.6799) 2 106.0268 106.0268@7.243932 - 615.3377@7.6941524 7.6941524 (614.3304, 2174.47)(615.3327, 983.13) 1 615.3377 615.3377@7.6941524 - 213.0451@0.72022355 0.72022355 (212.0378, 2142.28) 1 213.0451 213.0451@0.72022355 - 502.1757@1.0783162 1.0783162 (501.1684, 2280.48)(502.1575, 1514.73) 1 502.1757 502.1757@1.0783162 - 704.453@1.0953207 1.0953207 (703.4457, 1708.71)(704.4497, 805.31) 1 704.453 704.453@1.0953207 - 355.2188@1.1033229 1.1033229 (709.4304, 1274.2)(710.4368, 956.78)(711.4366, 1099.95)(354.2113, 797.04) 1 355.2188 355.2188@1.1033229 - 470.3369@1.1163263 1.1163263 (469.3296, 2451.34)(470.3295, 662.65) 1 470.3369 470.3369@1.1163263 - 497.1349@1.1223278 1.1223278 (496.1277, 1398.96) 1 497.1349 497.1349@1.1223278 - 153.0505@1.1233281 1.1233281 (152.0432, 1470.01) 1 153.0505 153.0505@1.1233281 - 539.0627@1.1277347 1.1277347 (538.0554, 1943.61) 3 539.0627 539.0627@1.1277347 - 406.2346@1.1363316 1.1363316 (405.2273, 3117.3)(406.2272, 1153.64) 1 406.2346 406.2346@1.1363316 - 568.1119@1.1373317 1.1373317 (567.1047, 1759.04)(568.0993, 759.72)(569.1061, 1892.94)(570.1068, 655.81) 1 568.1119 568.1119@1.1373317 - 486.1245@1.1433334 1.1433334 (485.1172, 2802.78)(486.1225, 1036.49) 1 486.1245 486.1245@1.1433334 - 536.1247@1.1473343 1.1473343 (535.1175, 2681.74) 1 536.1247 536.1247@1.1473343 - 554.1239@1.1543363 1.1543363 (553.1167, 1088.07) 1 554.1239 554.1239@1.1543363 - 178.0987@1.1653391 1.1653391 (355.19, 8138.12)(177.0916, 1412.08) 1 178.0987 178.0987@1.1653391 - 412.1955@1.1743416 1.1743416 (411.1882, 1466.64) 1 412.1955 412.1955@1.1743416 - 362.1742@1.2363577 1.2363577 (361.1669, 1526.1) 1 362.1742 362.1742@1.2363577 - 410.1675@1.2553626 1.2553626 (409.1603, 1330.17) 1 410.1675 410.1675@1.2553626 - 342.1087@1.3663913 1.3663913 (341.1014, 1875.03) 1 342.1087 342.1087@1.3663913 - 296.2346@1.453413 1.453413 (295.2274, 870.56) 1 296.2346 296.2346@1.453413 - 325.041@1.4634156 1.4634156 (324.0337, 1409.31) 1 325.041 325.041@1.4634156 - 546.2119@1.4664162 1.4664162 (545.2046, 1618.1)(546.2074, 945.36) 1 546.2119 546.2119@1.4664162 - 261.1035@1.573442 1.573442 (260.0963, 1884.77) 1 261.1035 261.1035@1.573442 - 406.0112@1.5804437 1.5804437 (405.0039, 1242.6) 1 406.0112 406.0112@1.5804437 - 543.0902@1.8845086 1.8845086 (542.0829, 1785.23) 1 543.0902 543.0902@1.8845086 - 378.9618@1.9945284 1.9945284 (377.9545, 1453.7) 1 378.9618 378.9618@1.9945284 - 152.023@1.9955286 1.9955286 (151.0157, 11229.49)(152.0197, 883.74) 1 152.023 152.023@1.9955286 - 328.1904@2.1185477 2.1185477 (327.1844, 7487.05)(328.1829, 1984.75)(309.1706, 5227.36)(310.174, 1189.72) 1 328.1904 328.1904@2.1185477 - 292.0551@2.1205478 2.1205478 (291.0478, 2446.36)(292.0429, 745.67) 1 292.0551 292.0551@2.1205478 - 479.1873@2.1465514 2.1465514 (478.18, 1115.5) 1 479.1873 479.1873@2.1465514 - 337.1123@2.3145702 2.3145702 (336.105, 1399.06) 1 337.1123 337.1123@2.3145702 - 86.0176@2.994555 2.994555 (85.0103, 1310.97) 1 86.0176 86.0176@2.994555 - 376.0983@3.0375478 3.0375478 (375.091, 1718.33) 1 376.0983 376.0983@3.0375478 - 332.103@3.1525252 3.1525252 (331.0957, 2956.71)(332.0874, 834.04) 1 332.103 332.103@3.1525252 - 353.9004@3.9271934 3.9271934 (352.8931, 1180.42) 1 353.9004 353.9004@3.9271934 - 445.883@4.050108 4.050108 (444.8757, 1105.72) 1 445.883 445.883@4.050108 - 443.8865@4.0561037 4.0561037 (442.8792, 1540.36) 1 443.8865 443.8865@4.0561037 - 285.966@4.221971 4.221971 (284.9587, 1101.73) 1 285.966 285.966@4.221971 - 180.0291@4.6075854 4.6075854 (179.0218, 2370.47) 1 180.0291 180.0291@4.6075854 - 867.5272@5.851465 5.851465 (866.5199, 1456.42)(867.5209, 1119.27)(868.5331, 890.94) 1 867.5272 867.5272@5.851465 - 557.2745@5.867428 5.867428 (556.2672, 2446.87)(557.2688, 1038.75) 1 557.2745 557.2745@5.867428 - 941.5579@5.8684254 5.8684254 (940.5506, 1209.97) 1 941.5579 941.5579@5.8684254 - 395.134@6.7190175 6.7190175 (394.1267, 2731.5) 1 395.134 395.134@6.7190175 - 97.9674@7.7329164 7.7329164 (96.9602, 23366.69) 1 97.9674 97.9674@7.7329164 - 178.9104@7.7349067 7.7349067 (213.88, 3708.87)(214.8793, 882.71)(215.8776, 1537.18)(177.9031, 5642.64)(178.9036, 1767.88)(179.9016, 901.41) 1 178.9104 178.9104@7.7349067 - 208.9835@13.215101 13.215101 (207.9762, 1099.74) 1 208.9835 208.9835@13.215101 - 516.8881@0.7739451 0.7739451 (515.88165, 2064.99)(516.8793, 1040.795)(517.8793, 1492.98) 2 516.8881 516.8881@0.7739451 - 391.8774@0.88265985 0.88265985 (390.8701, 2215.51)(391.8728, 751.75) 1 391.8774 391.8774@0.88265985 - 384.1493@0.9756204 0.9756204 (383.142, 3181.06)(384.1514, 800.03)(385.1422, 1496.39) 1 384.1493 384.1493@0.9756204 - 987.1622@1.0126042 1.0126042 (986.1549, 2347.27) 1 987.1622 987.1622@1.0126042 - 1433.2697@1.024599 1.024599 (1432.2625, 1838.21)(1433.26, 1611.04)(1434.2611, 1193.77) 1 1433.2697 1433.2697@1.024599 - 717.1096@1.0415915 1.0415915 (716.1023, 1335.16)(717.1064, 1030.37) 1 717.1096 717.1096@1.0415915 - 369.9471@1.0705786 1.0705786 (368.9398, 2453.78) 1 369.9471 369.9471@1.0705786 - 620.2862@1.0825733 1.0825733 (619.279, 1156.29)(620.2927, 662.73)(621.2908, 1229.84) 1 620.2862 620.2862@1.0825733 - 492.2751@1.0835729 1.0835729 (491.2678, 1149.37) 1 492.2751 492.2751@1.0835729 - 546.2741@1.0835729 1.0835729 (545.2668, 2050.69)(546.2697, 1040.5)(547.2729, 2340.39) 1 546.2741 546.2741@1.0835729 - 300.1654@1.1068411 1.1068411 (599.3214, 1892.16)(600.331, 933.74)(601.3206, 1785.28)(299.16095, 1827.2849) 2 300.1654 300.1654@1.1068411 - 260.1975@1.2225097 1.2225097 (259.1902, 1425.63) 1 260.1975 260.1975@1.2225097 - 304.2246@1.4404075 1.4404075 (303.2174, 2833.2)(304.2205, 670.51) 1 304.2246 304.2246@1.4404075 - 766.5598@1.5103743 1.5103743 (765.5525, 4008.96)(766.5533, 1738.89) 1 766.5598 766.5598@1.5103743 - 284.1052@1.754259 1.754259 (283.0979, 1232.03) 1 284.1052 284.1052@1.754259 - 850.5329@1.7952399 1.7952399 (849.5257, 1229.45) 1 850.5329 850.5329@1.7952399 - 824.5076@1.8242265 1.8242265 (823.5003, 1132.53) 1 824.5076 824.5076@1.8242265 - 837.4511@1.8361235 1.8361235 (836.44336, 1104.28)(837.4485, 877.715) 2 837.4511 837.4511@1.8361235 - 781.5345@1.8600934 1.8600934 (780.5281, 1407.135)(781.5299, 1037.7) 2 781.5345 781.5345@1.8600934 - 247.0355@2.0551221 2.0551221 (246.0283, 1984.17) 1 247.0355 247.0355@2.0551221 - 144.9583@2.1210938 2.1210938 (143.951, 2661.41)(144.9523, 691.01) 1 144.9583 144.9583@2.1210938 - 366.1461@2.1220932 2.1220932 (365.1388, 2227.37) 1 366.1461 366.1461@2.1220932 - 133.9077@2.165075 2.165075 (132.9004, 5323.63) 1 133.9077 133.9077@2.165075 - 404.1301@2.1670742 2.1670742 (403.1228, 2452.98) 1 404.1301 404.1301@2.1670742 - 247.0378@2.2490406 2.2490406 (246.0305, 2112.21)(247.0293, 854.23) 1 247.0378 247.0378@2.2490406 - 348.009@2.6658926 2.6658926 (347.0018, 1056.7) 1 348.009 348.009@2.6658926 - 292.097@2.6998675 2.6998675 (291.08966, 2340.5698)(292.0925, 593.19) 2 292.097 292.097@2.6998675 - 541.9872@2.770863 2.770863 (540.9799, 1396.75) 1 541.9872 541.9872@2.770863 - 428.0693@2.9498215 2.9498215 (427.0621, 3555.88)(428.0683, 701.96) 1 428.0693 428.0693@2.9498215 - 521.2821@2.9658182 2.9658182 (520.2749, 2223.62)(521.2768, 987.55) 1 521.2821 521.2821@2.9658182 - 341.2193@2.9798155 2.9798155 (376.1896, 2952.43)(340.2119, 17515.19)(341.2131, 2923.06)(342.2184, 1078.44) 1 341.2193 341.2193@2.9798155 - 373.2826@3.4217758 3.4217758 (372.2753, 1906.26) 1 373.2826 373.2826@3.4217758 - 251.8867@3.4987783 3.4987783 (250.8794, 876.06) 1 251.8867 251.8867@3.4987783 - 343.2357@3.819826 3.819826 (342.2284, 1970.7)(343.2282, 745.39) 1 343.2357 343.2357@3.819826 - 345.2511@4.011884 4.011884 (344.2438, 7389.14)(345.2469, 1596.44) 1 345.2511 345.2511@4.011884 - 345.2512@4.596225 4.596225 (344.2439, 3284.73)(345.2473, 829.7) 1 345.2512 345.2512@4.596225 - 389.2777@5.162827 5.162827 (388.2704, 2178.11)(389.2739, 782.62) 1 389.2777 389.2777@5.162827 - 317.2205@5.2529507 5.2529507 (316.2132, 3784.47)(317.2163, 1315.18) 1 317.2205 317.2205@5.2529507 - 753.4584@5.855 5.855 (752.4511, 974.22)(753.456, 616.37) 1 753.4584 753.4584@5.855 - 998.3304@5.8451004 5.8451004 (997.3226, 1425.1034) 3 998.3304 998.3304@5.8451004 - 677.3896@6.315086 6.315086 (676.3823, 1022.49) 1 677.3896 677.3896@6.315086 - 79.9667@6.783474 6.783474 (78.9594, 2399.46) 1 79.9667 79.9667@6.783474 - 700.5039@1.0142946 1.0142946 (699.4966, 1742.42)(700.5009, 1010.18) 1 700.5039 700.5039@1.0142946 - 734.4508@1.0212891 1.0212891 (733.4435, 1214.3)(734.4445, 769.13) 1 734.4508 734.4508@1.0212891 - 358.0218@1.0632565 1.0632565 (357.0145, 1342.01)(358.0135, 986.3) 1 358.0218 358.0218@1.0632565 - 560.4795@1.0772943 1.0772943 (559.47217, 8326.745)(560.47504, 2948.315)(561.48676, 3044.6602) 2 560.4795 560.4795@1.0772943 - 678.3204@1.079244 1.079244 (677.3087, 887.63)(659.3037, 1487.63) 1 678.3204 678.3204@1.079244 - 506.2992@1.0802431 1.0802431 (505.2919, 2772.13)(506.2894, 1057.75)(507.2898, 2572.59) 1 506.2992 506.2992@1.0802431 - 316.1607@1.0812424 1.0812424 (631.3149, 1658.7)(315.1521, 668.7) 1 316.1607 316.1607@1.0812424 - 506.2209@1.0822415 1.0822415 (505.2136, 1652.49) 1 506.2209 506.2209@1.0822415 - 299.0546@1.0992283 1.0992283 (298.0473, 1052.62) 1 299.0546 299.0546@1.0992283 - 218.1302@1.1172141 1.1172141 (217.1229, 2061.78) 1 218.1302 218.1302@1.1172141 - 525.1359@1.1212108 1.1212108 (524.1286, 981.41) 1 525.1359 525.1359@1.1212108 - 484.3722@1.1272061 1.1272061 (483.3649, 1880.76) 1 484.3722 484.3722@1.1272061 - 178.0631@1.1751679 1.1751679 (177.0558, 1278.26) 1 178.0631 178.0631@1.1751679 - 706.4995@1.1771663 1.1771663 (705.4922, 1195.49)(706.4947, 798.95) 1 706.4995 706.4995@1.1771663 - 343.2074@1.2451118 1.2451118 (342.2001, 940.84) 1 343.2074 343.2074@1.2451118 - 222.1119@1.2700917 1.2700917 (221.1046, 19408.46)(222.108, 3150.1) 1 222.1119 222.1119@1.2700917 - 368.2209@1.5468675 1.5468675 (367.2137, 1832.45) 1 368.2209 368.2209@1.5468675 - 781.5507@1.6142707 1.6142707 (780.5429, 1648.27)(781.5444, 873.76) 2 781.5507 781.5507@1.6142707 - 183.0124@2.1184404 2.1184404 (365.0172, 1651.41)(182.0052, 1419.08) 1 183.0124 183.0124@2.1184404 - 224.9915@2.120439 2.120439 (223.9842, 3994.39)(224.9912, 1201.11) 1 224.9915 224.9915@2.120439 - 409.1028@2.1704066 2.1704066 (408.0955, 1671.2)(390.0849, 1459.0) 1 409.1028 409.1028@2.1704066 - 475.0206@2.3562963 2.3562963 (474.0133, 1429.69)(475.0097, 1151.32) 1 475.0206 475.0206@2.3562963 - 189.053@2.8041146 2.8041146 (188.0458, 6630.67)(189.0464, 1825.2) 1 189.053 189.053@2.8041146 - 557.166@2.961164 2.961164 (556.1582, 2173.96)(557.16016, 705.59) 2 557.166 557.166@2.961164 - 276.1031@3.504118 3.504118 (275.09607, 2135.595)(276.0882, 612.11) 2 276.1031 276.1031@3.504118 - 166.9866@4.191784 4.191784 (165.9794, 2974.09) 1 166.9866 166.9866@4.191784 - 1423.3656@4.6315536 4.6315536 (1422.3583, 4741.57)(1423.3594, 1267.63)(1424.3556, 2198.56) 1 1423.3656 1423.3656@4.6315536 - 886.5738@5.3495793 5.3495793 (885.5665, 1484.51) 1 886.5738 886.5738@5.3495793 - 979.5256@5.428869 5.428869 (978.5183, 1493.73) 1 979.5256 979.5256@5.428869 - 947.5424@5.4308763 5.4308763 (946.5351, 1704.5)(947.5456, 996.57)(948.5443, 1042.21) 1 947.5424 947.5424@5.4308763 - 851.5341@5.8235226 5.8235226 (850.5269, 1127.88)(851.5369, 777.59)(852.5287, 851.77) 1 851.5341 851.5341@5.8235226 - 845.5384@5.8416066 5.8416066 (844.5288, 820.46)(826.5212, 1342.45)(827.5231, 670.31)(828.5392, 562.28) 1 845.5384 845.5384@5.8416066 - 1564.7238@5.842612 5.842612 (1563.7166, 1026.71) 1 1564.7238 1564.7238@5.842612 - 824.5294@5.845626 5.845626 (823.5221, 1281.34)(824.5099, 878.47) 1 824.5294 824.5294@5.845626 - 931.5433@5.853664 5.853664 (930.5361, 1599.41)(931.5378, 904.64) 1 931.5433 931.5433@5.853664 - 852.5511@5.8546686 5.8546686 (851.5438, 787.1)(852.5407, 725.98) 1 852.5511 852.5511@5.8546686 - 876.5515@5.855674 5.855674 (875.5442, 1694.93) 1 876.5515 876.5515@5.855674 - 789.407@6.3533463 6.3533463 (788.3998, 1003.62) 1 789.407 789.407@6.3533463 - 287.8126@0.7700416 0.7700416 (286.8054, 1274.71) 1 287.8126 287.8126@0.7700416 - 382.1086@0.80598795 0.80598795 (381.1013, 1323.43) 1 382.1086 382.1086@0.80598795 - 588.1418@0.9797108 0.9797108 (587.1345, 1277.6) 1 588.1418 588.1418@0.9797108 - 160.98@1.051588 1.051588 (159.9728, 1540.33) 1 160.98 160.98@1.051588 - 570.4817@1.0935144 1.0935144 (569.4745, 976.5) 1 570.4817 570.4817@1.0935144 - 539.147@1.1094859 1.1094859 (538.1397, 1050.58) 1 539.147 539.147@1.1094859 - 485.2305@1.1114824 1.1114824 (484.2232, 1368.01) 1 485.2305 485.2305@1.1114824 - 446.1254@1.1129284 1.1129284 (445.11957, 2105.44)(446.134, 519.53)(427.1048, 1387.12) 2 446.1254 446.1254@1.1129284 - 616.3323@1.1174716 1.1174716 (615.325, 1417.63) 1 616.3323 616.3323@1.1174716 - 473.1437@1.1184698 1.1184698 (508.1118, 1502.99)(472.1379, 1228.15) 1 473.1437 473.1437@1.1184698 - 540.0678@1.1274537 1.1274537 (539.0605, 1363.6)(540.058, 590.94) 1 540.0678 540.0678@1.1274537 - 465.2481@1.2482307 1.2482307 (464.2408, 821.5) 1 465.2481 465.2481@1.2482307 - 174.0893@1.3679996 1.3679996 (173.082, 4034.25) 1 174.0893 174.0893@1.3679996 - 298.1563@1.4518324 1.4518324 (297.149, 9810.27)(298.1536, 1281.39) 1 298.1563 298.1563@1.4518324 - 165.079@1.5386554 1.5386554 (164.0731, 589.0)(146.0611, 6029.72)(147.0635, 767.38) 1 165.079 165.079@1.5386554 - 141.0106@2.111418 2.111418 (281.0138, 2566.24)(140.0036, 887.15) 1 141.0106 141.0106@2.111418 - 282.058@2.1154091 2.1154091 (281.0507, 1937.57) 1 282.058 282.058@2.1154091 - 944.5167@2.5544395 2.5544395 (943.5095, 802.01)(944.5099, 313.32) 1 944.5167 944.5167@2.5544395 - 247.8891@2.7111025 2.7111025 (246.8818, 1104.78) 1 247.8891 247.8891@2.7111025 - 340.098@3.066377 3.066377 (339.0907, 1693.81) 1 340.098 340.098@3.066377 - 305.02@3.149218 3.149218 (304.0128, 1181.0) 1 305.02 305.02@3.149218 - 366.098@3.2121007 3.2121007 (365.0907, 943.97) 1 366.098 366.098@3.2121007 - 372.0877@4.1597915 4.1597915 (371.0804, 1343.69) 1 372.0877 372.0877@4.1597915 - 636.8102@4.6345825 4.6345825 (635.8029, 1260.46) 1 636.8102 636.8102@4.6345825 - 1022.5582@4.6605816 4.6605816 (1021.5509, 685.3)(1022.5624, 815.98)(1023.5567, 731.83) 1 1022.5582 1022.5582@4.6605816 - 542.8179@4.6645813 4.6645813 (541.8107, 6009.07) 1 542.8179 542.8179@4.6645813 - 931.5469@4.745588 4.745588 (930.5396, 854.28)(931.5305, 699.76) 1 931.5469 931.5469@4.745588 - 844.5654@5.483256 5.483256 (843.5581, 2806.14) 1 844.5654 844.5654@5.483256 - 1406.754@5.8500533 5.8500533 (1405.7467, 959.61) 1 1406.754 1406.754@5.8500533 - 1406.0844@5.8520584 5.8520584 (1405.0771, 1171.56) 1 1406.0844 1406.0844@5.8520584 - 1156.7979@5.8530617 5.8530617 (1155.7906, 1106.67) 1 1156.7979 1156.7979@5.8530617 - 328.1255@6.2131925 6.2131925 (327.1182, 838.47) 1 328.1255 328.1255@6.2131925 - 899.5765@6.274421 6.274421 (898.5692, 774.13) 1 899.5765 899.5765@6.274421 - 255.0204@0.7764521 0.7764521 (254.0131, 2465.14) 1 255.0204 255.0204@0.7764521 - 292.0252@0.7814477 0.7814477 (291.0179, 1530.49) 1 292.0252 292.0252@0.7814477 - 180.8902@0.78944063 0.78944063 (179.883, 4645.35) 1 180.8902 180.8902@0.78944063 - 425.0084@0.802429 0.802429 (424.0011, 1371.01) 1 425.0084 425.0084@0.802429 - 234.0168@0.8553807 0.8553807 (233.0095, 2203.67) 1 234.0168 234.0168@0.8553807 - 161.0479@0.91132766 0.91132766 (160.0406, 1525.67) 1 161.0479 161.0479@0.91132766 - 414.2372@1.0711657 1.0711657 (413.231, 1101.03)(395.2192, 5651.5)(396.2197, 2824.97) 1 414.2372 414.2372@1.0711657 - 471.3364@1.1001346 1.1001346 (470.3291, 1236.07) 1 471.3364 471.3364@1.1001346 - 273.9506@1.3927975 1.3927975 (272.9433, 2310.01) 1 273.9506 273.9506@1.3927975 - 577.8617@1.441737 1.441737 (576.8556, 920.95)(558.8435, 2041.29) 1 577.8617 577.8617@1.441737 - 229.0281@2.1108274 2.1108274 (228.0209, 2129.79) 1 229.0281 229.0281@2.1108274 - 418.2166@2.1158202 2.1158202 (417.2093, 1399.47) 1 418.2166 418.2166@2.1158202 - 1399.5396@2.6390464 2.6390464 (1398.5322, 1146.16)(1399.5204, 916.47)(1400.531, 840.99) 1 1399.5396 1399.5396@2.6390464 - 592.3967@2.6450374 2.6450374 (591.3894, 1074.59)(592.3916, 689.49) 1 592.3967 592.3967@2.6450374 - 244.0335@2.7688532 2.7688532 (243.0262, 3034.49)(244.0285, 1025.2) 1 244.0335 244.0335@2.7688532 - 412.1201@2.7728472 2.7728472 (411.1128, 1208.53) 1 412.1201 412.1201@2.7728472 - 412.1199@2.8187788 2.8187788 (411.1126, 1630.82) 1 412.1199 412.1199@2.8187788 - 150.0528@2.9216266 2.9216266 (149.0455, 2267.88) 1 150.0528 150.0528@2.9216266 - 1041.0454@3.2900946 3.2900946 (1040.0381, 28633.6)(1041.0403, 7880.49)(1042.0416, 1399.73) 1 1041.0454 1041.0454@3.2900946 - 185.105@3.4239092 3.4239092 (184.0977, 2250.43) 1 185.105 185.105@3.4239092 - 239.8783@4.273893 4.273893 (238.871, 1071.54) 1 239.8783 239.8783@4.273893 - 285.9653@4.3787937 4.3787937 (284.9581, 1492.4) 1 285.9653 285.9653@4.3787937 - 1081.5417@5.3742695 5.3742695 (1080.5345, 1272.03)(1081.5374, 1127.76) 1 1081.5417 1081.5417@5.3742695 - 809.5558@5.4232664 5.4232664 (808.5491, 596.99)(790.5379, 8632.54)(791.5409, 4137.49)(792.5493, 2601.34)(793.5546, 599.56) 1 809.5558 809.5558@5.4232664 - 813.5689@5.457266 5.457266 (812.5616, 1427.22)(813.5587, 814.39) 1 813.5689 813.5689@5.457266 - 867.584@5.4772663 5.4772663 (866.5767, 1116.04)(867.5675, 741.18) 1 867.584 867.584@5.4772663 - 1698.1042@5.5392704 5.5392704 (1697.097, 1029.78) 1 1698.1042 1698.1042@5.5392704 - 191.0596@5.8713617 5.8713617 (190.0523, 1336.6) 1 191.0596 191.0596@5.8713617 - 955.6453@5.9263897 5.9263897 (954.6412, 921.01)(936.6264, 1375.42) 1 955.6453 955.6453@5.9263897 - 618.1466@7.1791325 7.1791325 (617.1393, 885.64) 1 618.1466 618.1466@7.1791325 - 100.9151@0.77497745 0.77497745 (99.9079, 1120.73) 1 100.9151 100.9151@0.77497745 - 247.8556@0.8458611 0.8458611 (246.8483, 1725.39) 1 247.8556 247.8556@0.8458611 - 990.1574@1.0125667 1.0125667 (989.1501, 2905.53)(990.1493, 1710.64) 1 990.1574 990.1574@1.0125667 - 178.1352@1.070458 1.070458 (355.2627, 2137.95)(177.1285, 930.6) 1 178.1352 178.1352@1.070458 - 378.0675@1.1283466 1.1283466 (377.0603, 1252.34) 1 378.0675 378.0675@1.1283466 - 248.103@1.1772503 1.1772503 (247.0957, 1100.91) 1 248.103 248.103@1.1772503 - 244.0347@1.6563635 1.6563635 (243.02765, 1885.705) 2 244.0347 244.0347@1.6563635 - 284.0548@2.2468388 2.2468388 (283.048, 1118.19)(265.037, 5148.28) 1 284.0548 284.0548@2.2468388 - 448.144@3.0909755 3.0909755 (447.1367, 1727.0) 1 448.144 448.144@3.0909755 - 251.946@3.68399 3.68399 (250.9387, 1343.43) 1 251.946 251.946@3.68399 - 258.0633@3.9157224 3.9157224 (257.056, 1046.63) 1 258.0633 258.0633@3.9157224 - 1041.0457@4.1105604 4.1105604 (1040.0383, 45371.24)(1041.0415, 12870.1)(1042.0437, 2876.4) 1 1041.0457 1041.0457@4.1105604 - 637.8647@4.622456 4.622456 (636.8575, 1085.51) 1 637.8647 637.8647@4.622456 - 1008.5301@5.6199455 5.6199455 (1007.5228, 2240.22) 1 1008.5301 1008.5301@5.6199455 - 779.5662@5.7714067 5.7714067 (778.5589, 1169.46) 1 779.5662 779.5662@5.7714067 - 420.2168@5.809534 5.809534 (419.2095, 1266.02) 1 420.2168 420.2168@5.809534 - 1655.0374@5.820572 5.820572 (1654.0302, 972.66) 1 1655.0374 1655.0374@5.820572 - 870.5436@5.8316092 5.8316092 (869.5363, 1069.16)(870.5372, 759.26) 1 870.5436 870.5436@5.8316092 - 925.5619@5.8386335 5.8386335 (924.5546, 1088.49)(925.5627, 747.45) 1 925.5619 925.5619@5.8386335 - 745.4461@5.8386335 5.8386335 (744.4388, 1063.41) 1 745.4461 745.4461@5.8386335 - 372.1915@5.8607116 5.8607116 (371.1844, 985.39)(353.1733, 546.32) 1 372.1915 372.1915@5.8607116 - 1360.7596@5.8627186 5.8627186 (1359.7523, 898.19) 1 1360.7596 1360.7596@5.8627186 - 959.5603@5.8647256 5.8647256 (958.553, 729.29)(959.5474, 686.07) 1 959.5603 959.5603@5.8647256 - 1007.6168@5.9179196 5.9179196 (1006.6095, 1056.17) 1 1007.6168 1007.6168@5.9179196 - 495.8113@0.78018785 0.78018785 (494.804, 3263.01)(495.8153, 1201.7) 1 495.8113 495.8113@0.78018785 - 426.1521@1.0863472 1.0863472 (425.1449, 2220.36)(426.1548, 863.86) 1 426.1521 426.1521@1.0863472 - 311.181@1.0873479 1.0873479 (621.3544, 3074.22)(622.3609, 1226.56)(310.1746, 963.0) 1 311.181 311.181@1.0873479 - 280.1312@1.1623937 1.1623937 (279.1227, 1203.23)(261.1136, 8031.31)(262.1171, 1124.61) 1 280.1312 280.1312@1.1623937 - 262.0514@1.1824064 1.1824064 (261.0442, 1313.92) 1 262.0514 262.0514@1.1824064 - 314.1737@1.2304376 1.2304376 (313.1694, 675.21)(295.1547, 1107.03) 1 314.1737 314.1737@1.2304376 - 574.9924@1.5826993 1.5826993 (573.9851, 780.24) 1 574.9924 574.9924@1.5826993 - 276.103@1.8429288 1.8429288 (275.0957, 2011.54) 1 276.103 276.103@1.8429288 - 183.0392@1.8819659 1.8819659 (182.0319, 14964.95) 1 183.0392 183.0392@1.8819659 - 221.0373@2.072156 2.072156 (220.03, 1252.63) 1 221.0373 221.0373@2.072156 - 289.102@2.1111965 2.1111965 (288.0947, 5494.18) 1 289.102 289.102@2.1111965 - 435.9584@2.1111965 2.1111965 (434.9496, 1339.4)(416.9416, 1194.05) 1 435.9584 435.9584@2.1111965 - 304.0749@2.1232095 2.1232095 (303.0676, 2788.2) 1 304.0749 304.0749@2.1232095 - 425.0629@2.1252115 2.1252115 (424.0557, 1490.07)(425.0523, 1073.03) 1 425.0629 425.0629@2.1252115 - 274.0868@2.2853873 2.2853873 (273.0795, 1271.75) 1 274.0868 274.0868@2.2853873 - 944.0211@2.5036442 2.5036442 (943.0138, 936.78)(944.0073, 938.05) 1 944.0211 944.0211@2.5036442 - 368.113@2.7589695 2.7589695 (735.2184, 1076.68)(367.1057, 155707.9)(368.1091, 20504.39)(369.1136, 4568.39)(370.117, 425.94) 1 368.113 368.113@2.7589695 - 570.1577@2.931204 2.931204 (605.1274, 1106.78)(569.1497, 1081.55) 1 570.1577 570.1577@2.931204 - 585.7467@4.601055 4.601055 (584.7394, 942.85) 1 585.7467 585.7467@4.601055 - 1003.576@4.655164 4.655164 (1002.5687, 1213.19) 1 1003.576 1003.576@4.655164 - 1059.5583@5.5019836 5.5019836 (1058.551, 1435.78) 1 1059.5583 1059.5583@5.5019836 - 101.9411@5.7445445 5.7445445 (100.9338, 72754.28)(101.9338, 9350.74) 1 101.9411 101.9411@5.7445445 - 1202.7915@5.8517976 5.8517976 (1201.7843, 1305.16) 1 1202.7915 1202.7915@5.8517976 - 135.9953@13.355469 13.355469 (134.9881, 845.8) 1 135.9953 135.9953@13.355469 - 249.9286@0.96883184 0.96883184 (248.9213, 4540.74)(249.9227, 1336.16) 1 249.9286 249.9286@0.96883184 - 1360.2484@1.0188138 1.0188138 (1359.2411, 4762.8)(1360.2408, 2824.91)(1361.2389, 1779.17) 1 1360.2484 1360.2484@1.0188138 - 800.4813@1.0418053 1.0418053 (799.474, 1589.04)(800.4789, 875.33) 1 800.4813 800.4813@1.0418053 - 816.4871@1.0418053 1.0418053 (815.4798, 2179.47)(816.4825, 1280.65)(817.4827, 1640.84) 1 816.4871 816.4871@1.0418053 - 766.5718@1.0667956 1.0667956 (801.5422, 596.62)(765.5643, 1244.6) 1 766.5718 766.5718@1.0667956 - 802.4941@1.0687948 1.0687948 (801.4868, 1282.97)(802.4941, 782.63) 1 802.4941 802.4941@1.0687948 - 452.1604@1.08079 1.08079 (451.1531, 1439.02)(452.1531, 894.98) 1 452.1604 452.1604@1.08079 - 264.9908@2.2351012 2.2351012 (263.9835, 781.11) 1 264.9908 264.9908@2.2351012 - 164.995@2.3080416 2.3080416 (163.9877, 1283.02) 1 164.995 164.995@2.3080416 - 1426.0435@2.6966903 2.6966903 (1425.0363, 813.75)(1426.033, 722.51)(1427.0311, 926.63)(1428.034, 0.0) 1 1426.0435 1426.0435@2.6966903 - 136.039@2.9124713 2.9124713 (135.0317, 1586.31) 1 136.039 136.039@2.9124713 - 536.1611@3.086282 3.086282 (535.1538, 2652.85) 1 536.1611 536.1611@3.086282 - 251.887@3.131231 3.131231 (250.8798, 925.67) 1 251.887 251.887@3.131231 - 266.9503@3.4788122 3.4788122 (265.943, 1203.44) 1 266.9503 266.9503@3.4788122 - 686.9079@4.633084 4.633084 (685.9006, 1187.21) 1 686.9079 686.9079@4.633084 - 566.7999@4.6670246 4.6670246 (565.7926, 1036.61) 1 566.7999 566.7999@4.6670246 - 869.562@5.4365644 5.4365644 (868.5547, 1077.73) 1 869.562 869.562@5.4365644 - 772.0675@5.578269 5.578269 (771.0603, 1369.39) 1 772.0675 772.0675@5.578269 - 699.3936@6.9001026 6.9001026 (698.3863, 2735.55)(699.3912, 1100.43) 1 699.3936 699.3936@6.9001026 - 234.0353@6.9689174 6.9689174 (233.028, 3955.27) 1 234.0353 234.0353@6.9689174 - 243.0835@7.6908445 7.6908445 (242.0763, 1311.2) 1 243.0835 243.0835@7.6908445 - 1056.8739@12.824973 12.824973 (1055.8667, 5088.56)(1056.8701, 1181.12)(1057.8647, 2624.76) 1 1056.8739 1056.8739@12.824973 - METABOLITES_END #END