#METABOLOMICS WORKBENCH hormel101_20160701_074354 DATATRACK_ID:659 STUDY_ID:ST000422 ANALYSIS_ID:AN000668 PROJECT_ID:PR000330 VERSION 1 CREATED_ON July 18, 2016, 11:39 am #PROJECT PR:PROJECT_TITLE Impact of Long-Term Poor and Good Glycemic Control on Metabolomics Alterations PR:PROJECT_TITLE in Type 1 Diabetic People. PR:PROJECT_TYPE Untargeted LC-MS Metabolomics PR:PROJECT_SUMMARY The objective of the study was to determine whether T1D with good glycemic PR:PROJECT_SUMMARY control have persistent abnormalities of metabolites and pathways that exist in PR:PROJECT_SUMMARY T1D with poor glycemic control. PR:INSTITUTE Mayo Clinic PR:DEPARTMENT Endocrinology PR:LABORATORY Mayo Clinic Metabolomics Resource Core PR:LAST_NAME Nair PR:FIRST_NAME Sreekumaran PR:ADDRESS 200 First Street SW, Rochester, MN 55905 PR:EMAIL Nair.K@mayo.edu PR:PHONE 507-285-2415 #STUDY ST:STUDY_TITLE Type 1 Diabetes good glycemic control and controls samples ST:STUDY_TYPE Plasma metabolites in T1 diabetes ST:STUDY_SUMMARY The objective of the study was to determine whether T1D with good glycemic ST:STUDY_SUMMARY control have persistent abnormalities of metabolites and pathways that exist in ST:STUDY_SUMMARY T1D with poor glycemic control. ST:INSTITUTE Mayo Clinic ST:DEPARTMENT Endocrinology ST:LABORATORY Mayo Clinic Metabolomics Resource Core ST:LAST_NAME Nair ST:FIRST_NAME Sreekumaran ST:ADDRESS 200 First Street SW, Rochester, MN 55905 ST:EMAIL Nair.K@mayo.edu ST:PHONE 507-285-2415 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS T1D_S01 10jan12_12-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S01 10jan12_12-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S01 10jan12_13-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S01 10jan12_13-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S02 10jan12_14-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S02 10jan12_14-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S02 10jan12_15-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S02 10jan12_15-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S03 10jan12_21-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S03 10jan12_21-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S03 10jan12_22-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S03 10jan12_22-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S04 10jan12_23-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S04 10jan12_23-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S04 10jan12_24-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S04 10jan12_24-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S05 10jan12_25-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S05 10jan12_25-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S05 10jan12_26-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S05 10jan12_26-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S06 10jan12_27-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S06 10jan12_27-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S06 10jan12_28-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S06 10jan12_28-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S07 10jan12_38-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S07 10jan12_38-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S07 10jan12_39-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S07 10jan12_39-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S08 10jan12_40-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S08 10jan12_40-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S08 10jan12_41-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S08 10jan12_41-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S09 10jan12_42-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S09 10jan12_42-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S09 10jan12_43-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S09 10jan12_43-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S10 10jan12_44-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S10 10jan12_44-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S10 10jan12_45-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S10 10jan12_45-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S11 10jan12_55-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S11 10jan12_55-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S11 10jan12_56-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S11 10jan12_56-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S12 10jan12_57-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S12 10jan12_57-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S12 10jan12_80-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S12 10jan12_80-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S13 10jan12_58-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S13 10jan12_58-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S13 10jan12_59-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S13 10jan12_59-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S14 10jan12_60-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S14 10jan12_60-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S14 10jan12_81-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S14 10jan12_81-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S15 10jan12_61-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S15 10jan12_61-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S15 10jan12_62-r001.d treatment:ND study=ms3075; rep=1; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S15 10jan12_62-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S01 08feb12_12-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S01 08feb12_12-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S01 08feb12_13-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S01 08feb12_13-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S02 08feb12_14-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S02 08feb12_14-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S02 08feb12_15-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S02 08feb12_15-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S03 08feb12_21-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S03 08feb12_21-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S03 08feb12_22-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S03 08feb12_22-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S04 08feb12_23-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S04 08feb12_23-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S04 08feb12_24-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S04 08feb12_24-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S05 08feb12_25-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S05 08feb12_25-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S05 08feb12_26-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S05 08feb12_26-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S06 08feb12_27-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S06 08feb12_27-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S06 08feb12_28-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S06 08feb12_28-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S07 08feb12_38-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S07 08feb12_38-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S07 08feb12_39-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S07 08feb12_39-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S08 08feb12_40-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S08 08feb12_40-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S08 08feb12_41-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S08 08feb12_41-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S09 08feb12_42-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S09 08feb12_42-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S09 08feb12_43-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S09 08feb12_43-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S10 08feb12_44-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S10 08feb12_44-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S10 08feb12_45-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S10 08feb12_45-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S11 08feb12_55-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S11 08feb12_55-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S11 08feb12_56-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S11 08feb12_56-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S12 08feb12_57-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S12 08feb12_57-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S12 08feb12_80-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S12 08feb12_80-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S13 08feb12_58-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S13 08feb12_58-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S13 08feb12_59-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S13 08feb12_59-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S14 08feb12_60-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S14 08feb12_60-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S14 08feb12_81-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S14 08feb12_81-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S15 08feb12_61-r001.d treatment:T1D good glycemic control study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S15 08feb12_61-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S15 08feb12_62-r001.d treatment:ND study=ms3075; rep=1; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS ND_S15 08feb12_62-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=hilic SUBJECT_SAMPLE_FACTORS T1D_S01 15feb12_12-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S01 15feb12_13-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S02 15feb12_14-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S02 15feb12_15-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S03 15feb12_21-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S03 15feb12_22-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S04 15feb12_23-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S04 15feb12_24-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S05 15feb12_25-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S05 15feb12_26-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S06 15feb12_27-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S06 15feb12_28-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S07 15feb12_38-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S07 15feb12_39-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S08 15feb12_40-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S08 15feb12_41-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S09 15feb12_42-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S09 15feb12_43-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S10 15feb12_44-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S10 15feb12_45-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S11 15feb12_55-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S11 15feb12_56-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S12 15feb12_57-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S12 15feb12_80-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S13 15feb12_58-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S13 15feb12_59-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S14 15feb12_60-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S14 15feb12_81-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S15 15feb12_61-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S15 15feb12_62-r002.d treatment:ND study=ms3075; rep=2; Ionization=positive; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S01 13feb12_12-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S01 13feb12_13-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S02 13feb12_14-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S02 13feb12_15-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S03 13feb12_21-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S03 13feb12_22-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S04 13feb12_23-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S04 13feb12_24-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S05 13feb12_25-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S05 13feb12_26-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S06 13feb12_27-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S06 13feb12_28-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S07 13feb12_38-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S07 13feb12_39-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S08 13feb12_40-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S08 13feb12_41-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S09 13feb12_42-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S09 13feb12_43-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S10 13feb12_44-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S10 13feb12_45-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S11 13feb12_55-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S11 13feb12_56-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S12 13feb12_57-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S12 13feb12_80-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S13 13feb12_58-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S13 13feb12_59-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S14 13feb12_60-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S14 13feb12_81-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS T1D_S15 13feb12_61-r002.d treatment:T1D good glycemic control study=ms3075; rep=2; Ionization=negative; Separation=C18 SUBJECT_SAMPLE_FACTORS ND_S15 13feb12_62-r002.d treatment:ND study=ms3075; rep=2; Ionization=negative; Separation=C18 #COLLECTION CO:COLLECTION_SUMMARY At 5:00 AM after an overnight fast, baseline blood samples were collected from CO:COLLECTION_SUMMARY study participants. Plasma samples were stored at 80°C until analysis. CO:SAMPLE_TYPE Blood. Plasma was isolated for MS analysis. #TREATMENT TR:TREATMENT_SUMMARY Participants were admitted to the Clinical Research Unit at St Mary’s Hospital TR:TREATMENT_SUMMARY (Rochester, Minnesota) the evening before the study and spent overnight in the TR:TREATMENT_SUMMARY Clinical Research Unit. The participants were given a standard meal on the TR:TREATMENT_SUMMARY evening of the admission after which they fasted overnight. Participants with TR:TREATMENT_SUMMARY T1D were treated with insulin as per their usual individual programs. At 5:00 AM TR:TREATMENT_SUMMARY after an overnight fast, baseline blood samples were collected from study TR:TREATMENT_SUMMARY participants. Plasma samples were stored at 80°C until analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma quality-control samples used in the study were prepared from pooled SP:SAMPLEPREP_SUMMARY plasma spiked with a selection of metabolites to mimic elevated levels of SP:SAMPLEPREP_SUMMARY metabolites during I− (insulin withdrawn) condition. Plasma was spiked with a SP:SAMPLEPREP_SUMMARY standard mixture (3:1 ratio of plasma to spiking solution) containing 100 μg/mL SP:SAMPLEPREP_SUMMARY niacin, hypoxanthine, leucine, isoleucine, phenylalanine, tryptophan, citric SP:SAMPLEPREP_SUMMARY acid, glucose, hippuric acid, and taurocholic acid dissolved in 1:1 SP:SAMPLEPREP_SUMMARY acetonitrile/water. All plasma samples (200 μL) were thawed on ice at 4°C SP:SAMPLEPREP_SUMMARY followed by deproteinization with methanol (1:4 ratio of plasma to methanol) and SP:SAMPLEPREP_SUMMARY vortexed for 10 s, followed by incubation at −20°C for 2 h. The samples were SP:SAMPLEPREP_SUMMARY then centrifuged at 15,871g for 30 min at 4°C. The supernatants were SP:SAMPLEPREP_SUMMARY lyophilized (Savant, Holbrook, NY) and stored at −20°C prior to analysis. The SP:SAMPLEPREP_SUMMARY samples were reconstituted in 50% H2O/acetonitrile and passed through a Microcon SP:SAMPLEPREP_SUMMARY YM3 filter (Millipore Corporation). The supernatants were transferred to SP:SAMPLEPREP_SUMMARY analytical vials, stored in the autosampler at 4°C, and analyzed within 48 h of SP:SAMPLEPREP_SUMMARY reconstitution in buffer. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY The liquid chromatography platform consisted of an Acquity UPLC system (Waters, CH:CHROMATOGRAPHY_SUMMARY Milford, MA). Plasma metabolite separation was achieved using both hydrophilic CH:CHROMATOGRAPHY_SUMMARY interaction chromatography (ethylene-bridged hybrid 2.1 × 150 mm, 1.7 μm; CH:CHROMATOGRAPHY_SUMMARY Waters) and reversed-phase liquid chromatography C18 (high-strength silica 2.1 CH:CHROMATOGRAPHY_SUMMARY × 150 mm, 1.8 μm; Waters). For each column, the run time was 20 min at a flow CH:CHROMATOGRAPHY_SUMMARY rate of 400 μL/min. Reverse-phase chromatography was performed using 99% CH:CHROMATOGRAPHY_SUMMARY solvent A (5 mmol/L NH4 acetate, 0.1% formic acid, and 1% acetonitrile) to 100% CH:CHROMATOGRAPHY_SUMMARY solvent B (95% acetonitrile with 0.1% formic acid). The gradient was 0 min, 0% CH:CHROMATOGRAPHY_SUMMARY B; 1 min, 0% B; 3 min, 5% B; 13.0 min, 100% B; 16 min, 100% B; 16.5 min, 0% B; CH:CHROMATOGRAPHY_SUMMARY and 20 min, 0% B. Other LC parameters were injection volume 5 μL and column CH:CHROMATOGRAPHY_SUMMARY temperature 50°C. Each sample was injected in triplicate with blank injections CH:CHROMATOGRAPHY_SUMMARY between each sample. Quality controls and standards were run at the beginning CH:CHROMATOGRAPHY_SUMMARY and end of the sequence. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 6220 CH:COLUMN_NAME none #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:CAPILLARY_TEMPERATURE 300°C MS:CAPILLARY_VOLTAGE 3.5 kV MS:FRAGMENT_VOLTAGE 150 V MS:MASS_ACCURACY <5 parts per million and ~20000 respectively MS:NEBULIZER nebulizer gas 325°C MS:OCTPOLE_VOLTAGE 250 V MS:SCAN_RANGE_MOVERZ 50-1200 MS:SCANNING_CYCLE 0.5 s MS:SKIMMER_VOLTAGE 58 V #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS intensity MS_METABOLITE_DATA_START Samples 08feb12_12-r001.d 08feb12_12-r002.d 08feb12_13-r001.d 08feb12_13-r002.d 08feb12_14-r001.d 08feb12_14-r002.d 08feb12_15-r001.d 08feb12_15-r002.d 08feb12_21-r001.d 08feb12_21-r002.d 08feb12_22-r001.d 08feb12_22-r002.d 08feb12_23-r001.d 08feb12_23-r002.d 08feb12_24-r001.d 08feb12_24-r002.d 08feb12_25-r001.d 08feb12_25-r002.d 08feb12_26-r001.d 08feb12_26-r002.d 08feb12_27-r001.d 08feb12_27-r002.d 08feb12_28-r001.d 08feb12_28-r002.d 08feb12_38-r001.d 08feb12_38-r002.d 08feb12_39-r001.d 08feb12_39-r002.d 08feb12_40-r001.d 08feb12_40-r002.d 08feb12_41-r001.d 08feb12_41-r002.d 08feb12_42-r001.d 08feb12_42-r002.d 08feb12_43-r001.d 08feb12_43-r002.d 08feb12_44-r001.d 08feb12_44-r002.d 08feb12_45-r001.d 08feb12_45-r002.d 08feb12_55-r001.d 08feb12_55-r002.d 08feb12_56-r001.d 08feb12_56-r002.d 08feb12_57-r001.d 08feb12_57-r002.d 08feb12_80-r001.d 08feb12_80-r002.d 08feb12_58-r001.d 08feb12_58-r002.d 08feb12_59-r001.d 08feb12_59-r002.d 08feb12_60-r001.d 08feb12_60-r002.d 08feb12_81-r001.d 08feb12_81-r002.d 08feb12_61-r001.d 08feb12_61-r002.d 08feb12_62-r001.d 08feb12_62-r002.d Factors treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND treatment:T1D good glycemic control treatment:T1D good glycemic control treatment:ND treatment:ND 418.0782@0.6644724 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4058 1 1 1 1 5300 5651 1 1 1 4792 1 5150 1 4844 5404 1 1 1 1 5056 1 1 1 1 1 1 5534 1 1 4161 120.1351@0.67296463 28238 34842 36126 1 1 49371 16414 34195 1 1 1 12548 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 25556 16271 1 1 42972 20806 24426 52169 1 1 1 28086 39716 1 44516 16140 1 1 1 1 1 40820 1 1 1 20513 22545 1 1 1 1 1 298.1587@0.68419266 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13669 1 1 1 1 16001 1 12156 1 7120 1 1 1 1 1 7889 1 1 1 11968 1 1 1 1 15548 1 1 10271 1 1 11847 1 9759 11472 12507 1 1 5581 1 14124 1 1 1 8027 1 62.9959@0.66956735 1 1 1 1 1 1 1 1 1 19186 1 1 1 1 1 21018 1 1 1 1 1 1 15182 1 1 7089 8799 1 1 12283 1 7439 1 1 14754 1 1 1 11992 13082 1 15591 1 21668 15647 9993 1 1 1 15926 1 1 1 1 13401 1 1 1 11052 12929 121.0454@0.67426294 1 1 54383 1 65163 64162 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23973 1 1 18727 66336 1 1 1 30186 29930 1 1 1 1 1 1 1 1 1 19979 1 1 1 1 61205 1 1 1 68759 1 70965 1 77962 1 22143 1 1 55508 1 219.9691@0.66032535 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3077 1 3732 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2203 1 1 1 1 1 1 1 1 1 1 187.9402@0.7188927 1 1 2328 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3065 2423 1 1 1 1 1 1 1 1826 1 1 1 1 1 6340 1 1 1 3438 2224 1 3246 1 1 1 1 1 1 1 1 1 1 135.9006@0.67128193 1 41687 1 42252 1 1 1 1 16328 1 29565 1 26604 31576 1 1 15840 30898 30111 1 29952 37801 1 24516 30622 37142 30798 21565 1 38891 22562 1 19170 22297 8885 22194 26501 28048 19959 25848 25162 19323 17413 1 18163 1 34692 13478 22423 18089 1 1 1 1 1 13560 11973 18622 27710 1 326.19@0.6723714 51574 1 1 1 1 1 1 1 55184 73166 1 57016 1 1 1 1 1 73545 1 1 1 1 1 1 1 1 1 1 31023 1 1 1 1 1 1 35447 1 1 1 1 1 1 1 1 1 1 1 1 1 35405 1 1 1 1 1 39668 1 1 1 43247 542.014@0.6709734 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18446 17992 1 1 1 1 9078 9813 7737 8351 1 1 15540 15970 1 1 13675 13126 1 1 1 1 1 1 1 1 2184 2550 4701 4489 1 1 1 1 1 1 1 1 1 1 806.9902@0.7140144 1 1 1 1 77634 1 43342 76980 135896 110825 1 83777 1 1 1 1 37342 1 1 1 1 104948 30492 1 1 1 1 1 1 18130 1 62158 1 1 1 75880 59639 60647 89553 34430 42835 1 241536 1 1 1 1 1 98112 56589 23294 22000 36637 1 1 1 1 1 1 1 440.0749@0.6787735 3921 4396 1 1 1 1 1 1 6516 6364 1 1 1 1 1 1 1 1 1 1 41649 40618 1 1 1 1 11748 14431 12390 12642 1 1 24431 32024 1 1 24358 25082 5211 4904 1 1 1 1 1 1 5210 5502 10584 9852 1 1 1 1 1 1 1 1 1 1 232.9384@0.6624726 5008 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6118 5079 1 1 5297 1 1 1 1 1 1 1 1 1 1 1 6862 1 1 1 1 1 1 1 1 1 1 1 1 2046 1 1 1 1 1 1 4623 1 1 1 967.008@0.7208193 674572 1 247221 2381482 1 767436 1278864 1 2434168 1 1 2116426 1 1 1 1 1015788 1 1 1 1 1330858 958410 1 1 2125910 1 1 1 683394 1 1 1 1 1 1098692 1 1352128 1835036 1993572 2559421 1 1755776 285868 1 1 1 1 1790083 1865069 2652498 1 1 618460 988285 1 1 1 1 1045532 99.9566@0.6975874 2736 4933 3208 3518 4893 5075 1 1 3943 4198 3231 1 1 3934 1 5133 4250 1 3121 1 5261 3410 4315 4575 3605 4390 3694 3560 10983 9509 1 2910 9127 6516 6025 4990 30445 31251 1 4528 2950 1 6102 5724 6490 6426 1 2413 6394 6301 7359 6933 3749 4126 1 3846 1 4116 5528 7048 C16 H4 O19 29321 29729 98673 95310 56960 58101 63118 62495 30239 30297 173100 173198 97067 98633 74391 76139 85791 87607 17556 17958 129030 126607 45568 46727 78719 69586 99168 104341 68169 67971 55514 56211 73255 73763 78834 79117 30727 32769 20508 21215 60691 60012 39273 41070 145203 147385 20860 21123 97612 99791 75039 74167 51223 50261 58503 57241 52958 53747 59197 60002 C5 H6 O7 S 4243 4529 5282 4672 8632 8888 4331 4070 3844 3466 3950 3930 2550 1 3849 4105 3968 4054 1 1 4369 4610 6798 7775 6574 6154 1 1 6618 7045 6935 7067 8878 8653 7442 8188 5876 6325 2686 2999 9757 9964 1 11058 6335 6150 2746 2731 4876 5051 4864 5119 3878 3894 7302 6943 3304 3317 3276 3124 C13 H6 O16 S 1 1 2998 2634 1 1 1 1 1 1 3583 3606 3779 3854 1 1 2525 2617 1 1 4386 4542 1 1 2626 1 3754 3918 1 1 2505 1 2256 2283 3275 2979 1 1 1 1 1 1 1 1 3212 3499 1 1 4309 4080 1 1 2843 2612 2445 1 2626 2382 1 1 C11 H4 N4 O9 S2 6296 6312 20248 19117 4406 4132 10347 9663 9397 9286 52834 55442 82089 76088 7507 8322 26118 25578 1 1 53441 50555 23561 23955 27043 22842 233675 238457 17795 16804 14877 13670 8527 8423 33205 32510 43058 45220 3381 3911 11854 12268 8933 7961 12436 13912 3595 3454 129307 138066 9697 10129 21959 20582 15844 15069 16712 17931 34249 34401 276.0677@0.70886004 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3778 1 5336 5530 1 1 1 1 1 1 1 1 1 1 1 1 4906 5561 1 1 1 1 1 1 1 2760 1 1 246.0158@0.71382356 1 3422 1 1 1 1 1 1 1 1 3802 3448 1 1 2297 2046 2239 2718 1 1 1 1 1 1 5182 4333 1 1 1 1 1 1 1 1 21864 23237 1 1 1 1 1 1 7981 8006 1 1 1 1 5520 5362 1 1 1 1 1 1 1 1 1 1 300.0387@0.7053849 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3492 3398 1 1 1 1 1 1 1 1 1 1 274.015@0.7525326 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16037 13828 2850 3034 1 1 1 1 1 1 1 1 1 1 1 1 6810 7166 1 1 1 1 1 1 1 1 3652 4759 OBTUSAQUINONE 1 1 1 1 4832 4782 1 1 3411 3552 1 1 1 1 5185 5025 1 1 1 1 1 1 4166 4149 1 1 12665 12813 5593 5316 1 2811 1 1 1 1 1 1 19373 19412 1 1 1 1 1 1 18585 18952 4194 4461 3706 3563 1 1 3076 2540 1 1 12923 13226 81.9714@0.70523 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1625 1382 1 1 1 1 1 1 1 1 1 1 269.1062@0.70272154 1 1 1 1 3766 4544 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10523 10582 4781 3638 1 1 1 3185 1 1 1 1 12031 11994 1 1 1 1 1 1 12789 12249 3543 4139 1 1 1 1 1 1 1 1 5454 6100 Ketorolac 1 1 4413 4805 22316 23013 8916 7667 13671 17983 6820 7210 3902 4151 26764 26929 9043 8840 4400 4626 6428 6195 15081 15239 10275 10622 66998 69539 19932 19880 13326 9934 6445 1 5572 5337 7912 7351 98912 102937 6504 7265 6667 6312 1 1 103353 105158 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1 7399 7170 C7 H12 O4 S3 27763 28132 4662 5893 9269 4853 27702 17186 20484 26622 15368 17979 21292 21640 15980 16111 28090 23844 17416 16831 27057 23495 23948 24638 1 1 9340 11923 22651 22941 1 1 32279 31170 26865 28794 1 1 1 1 15746 12261 93755 91769 32843 32798 1 1 28304 28165 26576 26391 31793 32128 1 14900 31166 30349 1 1 265.8949@0.726532 3122 3254 23448 27071 4991 6083 6023 13918 7340 18405 21915 19508 17525 7095 3285 3525 4074 3622 19402 8446 17857 20385 18626 6762 4437 9167 16501 6004 4906 4933 5208 4860 3661 3913 8741 28056 6342 6729 3826 3566 5865 5665 7941 22751 6244 6154 3630 4305 28408 27859 7437 7039 5726 5938 1 4991 8123 21460 7072 18605 C6 H4 Cl2 O2 1 1 4836 4788 2821 2919 3834 3960 4210 4255 5560 4750 3251 3100 1 1 1 1 1 1 5118 4617 3215 3289 3756 3889 5840 4896 1 1 3378 3172 1 1 3390 2980 1 2790 1 1 4724 4878 4190 4270 3388 3268 1 1 3928 4540 3167 3324 3135 3264 4157 4084 4767 4497 1 1 207.8613@0.73430544 3380 1 1554 1 4916 1 1934 1 1 1965 1 1 1 2465 1925 1601 2116 1 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27393 8349 8634 28970 29684 C6 H11 N3 O S4 6526 5958 4207 3518 1 1 3280 1 5400 5829 1 1 1 1 1 1 5833 6458 5071 5199 7075 6566 6815 6794 1 3047 12790 12650 3676 3991 1 1 6085 5710 1 1 1 1 6153 5997 5910 1 1 1 1 1 5844 5958 5109 5077 3463 4061 9330 9407 1 1 5806 6707 4387 4412 356.1629@0.75807714 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9270 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5918 8682 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6732 5746 1 1 1 1 1 1 1 1 1 1 228.8718@0.7578021 3746 1 1 1 1 1 1 1 1 1 1 1 1 3044 3846 1 3667 4065 4129 3839 3858 4457 3983 4032 1 1 6698 5944 4519 4556 3053 2983 5617 5328 4144 4313 1 3485 6320 5432 5353 4723 4235 4198 6254 7117 4652 4571 8045 7041 8721 8642 7838 7159 2522 2719 9395 8538 4415 5461 Benzyl alcohol 285832 284048 186957 187302 453186 459971 254382 249583 180825 179908 593469 590889 9064 9830 491176 457691 337536 337442 228417 229049 226303 224288 361024 368060 206621 197387 197023 203450 95193 95677 263372 265804 193283 177954 555268 559067 562910 557853 305634 307953 460627 466592 460468 442955 544413 470387 309036 316070 145408 134377 91459 89285 371740 390752 274361 274379 61613 66192 250970 247851 Demethylclomipramine 21783 38832 10996 17577 10668 11375 12813 12095 13245 13163 7174 7135 13773 12953 8436 9287 105190 102945 14779 13773 27951 37420 11385 12846 6462 7748 50957 52953 10907 10678 2732 3868 140989 140295 12234 12228 9688 10086 31484 34874 31902 23970 12426 16854 2813 3957 32764 32949 70621 72996 20717 29311 10775 10250 3181 3528 18062 18674 48468 46779 299.1413@0.759902 4459 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17922 17427 1 1 1 1 1 1 1 1 8329 9681 1 1 1 1 30791 29191 1 1 1 1 6305 5476 5104 4652 3988 3036 1 1 7139 6741 15793 14950 3996 1 1 1 1 1 4882 4503 9101 8139 214.0335@0.7488931 9216 29174 1 27873 1 1 44615 69700 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 76966 1 1 1 1 1 1 1 1 1 1 1 1 1 100789 24994 1 1 1 1 1 1 79576 74530 1 1 1 1 1 1 1 35539 1 1 80.9647@0.76109535 133803 137242 115671 106469 250391 206701 119974 119375 94979 95538 267012 265490 8428 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4443 3691 1 1 23125 21986 1 1 1 1 21537 21410 5658 7192 1 1 11224 10966 1 1 14809 16627 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10461 12884 1 1 1 1 1 1 5252 4549 4466 4417 1 1 3581 1 5981 6314 6940 8132 100.9326@0.7690337 8892 9068 8466 10209 7688 9104 6659 5557 1 7532 6965 6395 6018 5625 9660 8881 5933 5748 6794 7593 9128 7636 6909 4548 1 5133 8784 1 6465 7255 4795 5476 7245 2671 6221 5794 2272 1 1 7478 6568 1 1 3901 6611 2611 8628 6528 7915 8470 7740 2959 6858 7556 1 4277 7697 6821 4187 4482 158.9078@0.765726 129289 168182 160656 153533 125653 123731 110981 97459 129527 106038 76587 75151 90977 86170 114441 138281 116313 114057 128957 133166 143994 135497 143289 152039 75840 73357 152851 166369 114901 119882 70360 73762 114556 114374 83152 81500 96179 79892 104441 108425 89395 77811 68441 66235 99948 89588 104371 117989 111322 110529 71992 87480 103754 103058 82930 81406 118188 122659 79605 58082 166.0986@0.7700356 1 1 1 1 1 1 1 1 5708 5990 1 1 1 1 13503 14195 1 1 1 1 4768 5584 1 1 9750 9050 1 1 1 1 4131 4058 1 1 1 1 1 1 1 1 8841 8254 1 1 1 1 1 1 7346 7860 5470 5213 1 1 4308 4549 4184 3514 4838 5043 386.1327@0.72537345 1 1 1 1 1 1 1 1 1 1 1 5820 1 1 1 1 1 1 1 1 1 1 1 1 3542 1 1 1 1 1 1 1 1 1 1 4079 1 1 1 1 1 1 1 1 1 1 1 1 1 3490 1 1 1 1 1 1 1 1 1 1 879.9874@0.7673454 37881 36115 41295 39244 28795 27090 25821 32010 45047 41535 19947 21195 39973 39366 41182 40612 38527 38721 40883 43980 52919 52132 49972 51191 33016 34989 52462 67480 56876 53902 33445 35271 57930 55481 36928 38455 37446 39192 31473 49729 43541 31469 37522 35935 51593 50511 49446 47920 58024 56217 57557 57038 54342 56202 34141 33984 64520 67704 42599 45426 C5 H16 Cl N5 O3 1 5001 4859 4190 6327 4862 3681 3831 4836 1 4762 4672 2737 1 4852 5602 6769 6355 4344 3100 7877 7938 11454 11824 9161 8667 1 14841 1 8700 1 1 20556 21673 5128 1 5080 6147 16260 1 5365 7795 1 1 1 1 1 16437 9708 8041 1 7688 4047 3912 1 1 6942 6230 1 1 342.1481@0.77054346 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23093 23200 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6712 1 1 1 1 1 1 1 1 3595 3341 1 1 1 1 10660 8277 1 1 1 1 1 1 6361 4959 1 1 Asp Pro 9270 9875 17395 16551 17177 17378 1 1 1 1 17741 1 14766 1 1 19392 26263 18758 15742 16557 1 1 41882 38415 29702 23232 48165 51005 23292 21767 1 1 1 1 1 1 18117 18262 38758 52916 21981 22370 1 1 1 1 47185 42464 31202 33712 25246 22934 16029 15793 1 1 23720 22082 34241 32627 C5 H4 N2 O S5 3433 3918 1 1 7149 9445 10141 1 12470 1 1 1 1 9485 4131 4056 5283 4631 1 14059 1572 1 1 8717 1 11706 1 9779 6567 6221 10063 6717 4980 4758 18449 1 11681 8838 5470 4545 10673 8666 12155 1 10290 11331 5138 4858 1 3009 13298 12655 7062 7872 8818 8809 10542 1 11058 1 C6 H2 Cl2 N4 O3 S 4546 4411 4103 4133 4403 4518 4603 4814 6123 6071 5281 4162 3523 3237 1 1 1 1 5063 4825 1 4157 1 1 1 4358 4732 4929 1 1 1 1 1 1 5247 5218 1 1 1 1 1 1 1 4264 1 4248 1 1 6098 6056 7185 7501 1 1 1 1 4006 1 1 1 179.8869@0.7716453 73420 55948 32515 90043 86016 82625 74866 71442 65109 64334 55377 53296 50029 48691 63969 66735 62677 59304 63270 30969 66530 51063 32092 68553 43288 40651 18843 30040 53650 51770 42270 47436 55990 27630 52384 42245 22903 49359 44320 37165 51104 52498 28371 51032 56791 55662 53378 48076 20109 32412 50485 38019 55481 37799 46520 46750 24612 54509 32420 43914 C10 H23 N O6 S 17325 18445 9590 9069 9304 9070 14513 15855 13494 12845 6712 6850 13625 12989 14438 14506 60303 60454 10506 11220 17760 17343 12359 12886 9869 8649 28091 29603 8810 8656 7289 7806 44000 44145 11690 11496 9199 8994 22859 24473 16561 16505 18063 17776 1 1 23934 24821 44758 46310 14865 14842 5918 5571 7979 7675 16900 17379 25169 25410 Bifemelane (M4) 84815 86409 44219 44871 41369 42537 72107 72124 63095 64984 35167 35601 62783 63259 74514 74495 292237 293848 54242 56096 81912 85945 55877 61225 42622 40532 133460 141278 43063 43324 35307 36666 219673 210633 52493 55770 44164 44480 111509 114065 78140 80457 83363 85271 8443 7364 123136 115755 223822 229869 70496 73620 29280 29074 37721 37215 83400 81700 117592 120493 230.8673@0.7592863 71791 44151 49202 51852 1 1 1 1 65540 63941 1 1 1 1 68420 60072 1 76036 80623 73814 62010 96517 89425 77298 1 1 128918 112619 89684 98050 1 60484 115547 109045 82143 86083 51835 61842 116087 104102 100791 96455 86133 81228 121877 144683 86105 91591 1 72557 164519 1 142430 147949 51956 52296 175806 174622 88851 115743 262.0255@0.7825846 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2193 1 1 1 1 1 1 7043 8453 1 1 1 1 1 1 1 1 1 1 1 1 1 3603 1 1 1 1 1 1 1 1 1 1 181.885@0.78932697 1 1 3494 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20954 1 12473 11355 1 1 1 22224 15408 1 1 3983 1 1 9673 1 1 15964 1 1 11148 1 1 15514 1 1 1 1 1 20553 18869 1 12790 1 1 1 1 1 1 1 1 981.7663@0.76838595 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2741 1 1 1 1 1 1 1 1 1 3182 1 1 1 1 1 1 1 1 1 1 81.9723@0.77986336 1 1 27743 28420 1 38617 1 1 1 1 1 1 4656 1 1 1 1 1 1 21038 21235 1 1 1 23192 23889 1 1 21568 22921 1 1 1 21211 1 1 36872 1 35084 36135 1 1 1 1 1 39886 36528 1 18611 19951 24165 23534 1 1 1 31636 11218 1 27009 1 252.02@0.7790352 1 1 1 1 1 1 1 1 9337 10166 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10775 9982 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7284 6764 1 1 1 1 1 1 1 1 1 4008 980.6358@0.7699014 7096 1 1 1 1 1 1 1 1 1 1 1 2318 1 1 1 1 1 4872 1 1 1 1 7343 1 1 1 10547 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8821 1 1 5314 1 6114 1 1 1 1 6029 1 1 1 423.0086@0.7899352 1 1 1 1 21946 20588 1 1 4504 3642 1 20280 1 1 1 1 1 1 12858 13266 1 1 13647 1 1 15755 15376 16999 1 1 1 1 10912 11352 1 24061 1 24063 1 1 1 1 1 1 1 1 1 1 8719 7882 1 1 1 22480 1 1 7268 1 1 1 222.0124@0.77278197 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7755 8030 1 1 1 1 1 1 1 1 1 1 C21 H22 N2 O3 S3 3792 5987 11922 15723 17171 17356 7259 12042 5748 5877 17268 19424 1 1 16228 15992 6213 8942 12158 13116 13414 13666 11723 9910 13154 13359 8649 12565 9723 10006 12811 12938 7306 7334 17293 17640 15812 17117 12897 12685 12397 10390 9294 9139 17460 16659 13788 14033 4118 6052 7602 8939 15453 15476 12046 12841 4895 5296 10958 11272 C9 H9 N O4 S 45794 55372 8945 8991 9322 9551 1 1 19393 20042 48088 50951 1 1 29554 28570 1 1 10012 9233 1 1 1 1 1 1 3789 3187 1 1 1 1 11304 12353 1 1 10484 11382 2302 3152 43972 47725 1 1 1 1 2857 3226 35923 35303 1 1 3226 3542 1 1 1 1 1 1 4-Hydroxybenzyl cyanide 1 1 12134 11141 11579 13047 3165 1 1 2595 10983 9844 1 1 12142 11857 3536 3164 6573 6480 8511 10206 7826 7074 7754 9366 7592 8264 13273 13859 13305 12547 5701 6177 12226 12813 9205 9492 14978 15174 6737 7343 13331 12845 13011 12727 16066 16305 7303 7497 13446 12643 12120 11059 12195 12068 4723 4689 9928 9127 C19 H15 N O3 S3 1 1 10860 10375 13676 13071 5625 6220 1 1 15638 15960 1 1 14727 14204 6654 6314 8244 8299 8277 8356 9026 8930 6632 6169 7929 8637 5982 5455 9237 10234 5940 5689 16931 17595 15245 15046 11096 11707 8475 8295 10801 11070 17646 16485 11351 11795 4568 4818 4832 1 13283 13400 9825 9808 1 1 6335 7709 Indoxylsulfuric acid 79223 85260 806027 738928 680297 673747 159374 161235 134962 132774 561893 556494 78798 79218 709831 704578 171727 171936 374892 372271 444252 441400 384056 342582 543995 472997 394072 399527 753121 759334 464059 692691 316176 319484 696596 702441 541371 540252 858916 865628 301506 312512 631628 629502 703007 717409 869742 860471 327481 336688 613593 617697 638003 635518 623028 680428 221917 194681 533360 555240 215.0092@0.78886896 4095 1 1 1 1 1 1 9698 1 1 1 1 3939 4219 1 1 1 1 1 1 1 1 1 17916 1 22178 1 20206 1 1 1 1 1 1 1 1 1 1 1 1 1 16202 1 1 1 1 1 1 17819 16473 29843 33812 1 1 1 1 1 9933 1 1 328.1378@0.78926 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16068 15864 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2404 1 1 1 1 5749 5968 1 1 1 1 1 1 1 1 1 1 O-Desmethylnaproxen 25172 25949 42262 43549 30188 30423 56965 58401 46974 46669 54397 53708 35932 36808 55023 54136 41151 41724 34238 34924 54507 54692 113793 117733 122489 107368 109793 112465 59261 61034 48964 48792 86851 86917 37246 39393 51809 50740 164195 170460 40775 42060 1 42173 1 1 172393 169610 63344 66405 58669 58283 31220 29884 49242 50668 55941 58458 120288 125508 C10 H19 N3 S 1 1 14668 12515 11589 11751 1 1 1 1 6689 1 1 1 1 12612 1 1 1 1 1 1 1 1 8648 8819 1 7957 12610 13184 12547 9895 2536 1 12371 12843 8350 1 1 1 1 2951 10744 11826 13308 9375 1 1 1 3278 8166 12533 10006 9387 12129 10308 1675 1 1 6600 C11 H20 N6 O5 S 14682 14224 23252 21720 1 1 26036 25152 1 1 23882 15321 1 1 27058 28779 1 1 8124 7391 18534 19106 65432 67126 13456 11896 4504 4679 1 1 34155 34638 10500 10238 14884 16678 33903 34569 50420 51010 1 1 15485 15411 1 1 53102 51726 16692 16846 23907 22939 1 1 35480 35233 1 1 17774 17485 188.0142@0.82521963 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 224780 1 1 1 1 1 1 1 1 1 1 1 1 1 1 238857 173635 1 1 1 335049 1 1 171246 1 1 1 1 1 1 1 KINETIN 6765 6398 12716 12526 9395 9467 13741 14176 12012 11591 14919 15295 8818 8807 14732 15256 9159 10852 9165 9747 15324 15193 28688 28216 30412 27952 28118 20854 19170 16613 15335 15389 20388 21040 11936 11270 15724 15214 42466 44631 12013 1 7656 8234 1 1 43047 44116 15968 16245 16310 16502 8694 9035 16766 16180 13241 14207 33205 33494 C22 H12 N2 O3 S3 1 1 16066 16214 9747 10077 1 1 1 1 6297 6564 1 1 10182 9728 1 1 4555 5128 7701 7508 4005 3504 10802 11250 8717 9376 19181 20112 13726 13336 4188 4720 10963 10973 8452 8312 16424 16670 3751 3387 5100 5573 13071 13126 16844 16568 5494 5153 19619 19074 12636 12402 13884 14045 4702 4678 12701 12765 C22 H21 N3 O3 S3 1 1 22433 21689 13139 13366 1 1 1 1 10355 10262 1 1 14828 11748 1 1 7338 8020 9794 9982 5319 5141 14817 14789 10861 10529 26081 25433 16412 16445 5145 4290 12695 13200 9197 9668 18253 19555 4400 5509 5307 4938 13318 13115 19147 19761 7059 6814 20653 22093 12902 13130 16392 16186 4849 4821 12245 11801 981.4725@0.7690524 1 1 1 1967 1 1 1 1 1 1 1 1 1 1 4063 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5267 1 1 1 1 1 1 1 1 1 1 228.074@0.7691698 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6906 11994 1 1 1 1 1 1 1 1 1 1 1 4060 1 1 1 1 1 1 1 1 1 1 p-Hydroxyfelbamate 4099 4703 7402 7065 3192 1 6601 5378 4367 4199 8514 8534 5738 5435 8609 8112 7772 8210 9977 10154 4644 4167 6750 6842 7269 5990 1 1 3121 2628 7680 6645 20936 20716 6534 7258 4602 4956 2541 3080 5605 5745 1 1 11336 10367 1 3038 27928 16832 27099 27658 22982 22975 6097 7476 1 1 6008 4782 322.2166@0.8004101 1 1 8207 7611 1 1 1 1 5936 6012 1 1 1 1 1 1 1 1 1 1 1 1 3277 1 1 1 1 1 1 1 1 1 9647 9369 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10431 10546 1 1 1 1 1 1 1 1 1 1 5C-aglycone 53412 56856 28013 30013 27402 28309 71256 67884 48353 49086 23416 25411 70646 67425 55875 57044 220853 222709 45568 46233 55677 54760 37925 38592 36282 31312 97523 101286 33421 33456 9086 24671 139208 147708 39229 39005 26288 27643 95005 97124 47717 47753 72271 74618 5053 4449 101222 100061 168485 179182 46810 46919 21657 22245 24725 24897 59252 59546 98195 88611 ZAPRINAST 11466 11811 6284 6331 5755 5813 14868 14882 10869 10231 5341 5809 14260 14529 12395 11968 47745 45865 10230 10520 11608 11795 8059 8815 8077 7397 21727 21050 7159 7069 5425 5420 30561 29064 8023 8347 5862 6050 19816 20868 10190 10197 15844 16202 1 1 21267 20762 36367 35695 9735 9525 4775 4468 5596 5226 12789 12751 20978 20555 338.2087@0.8026632 1 1 10277 8898 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4087 4046 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5612 5928 1 1 1 1 1 1 1 1 1 1 C8 H12 Cl N3 O 3612 3538 3863 4036 3331 3583 5282 5153 4075 4508 5910 6007 4539 4813 7968 7505 6282 5965 5411 5024 6266 5954 8888 9635 5886 5479 11540 12029 6754 6411 5901 4922 5691 5963 4349 4021 7152 6950 24357 24683 4227 4179 3830 3959 1 1 24943 24575 6318 6703 6654 6423 1 1 5219 5558 3618 3416 13944 14371 207.8612@0.79081845 4082 1 3231 3659 1 5386 3388 6362 4536 4412 4662 5387 5568 5503 4205 3715 4512 4449 4543 4145 1 3900 3871 5476 6816 1 4461 3940 5001 4801 8081 8043 5541 5134 6539 9537 5840 3977 6509 5718 6554 2711 12596 5515 6261 6211 3629 5077 4755 6279 7958 8263 6232 5750 6429 6675 7248 7576 5777 12433 Sodium tetradecyl sulfate 13319 13274 26540 25702 8940 8889 8766 10393 30880 31520 1727 9397 18495 19303 9520 7451 18074 17158 16154 11895 7372 1905 19528 21533 9581 8291 7838 7029 17029 17217 5479 6531 14693 16203 25895 25953 5108 4832 7393 7177 9664 11067 14573 13866 11365 10552 5237 8398 54356 55855 10694 9205 8407 6768 1 7709 11634 10272 7985 3321 280.169@0.8097687 1 1 1 1 1 1 1 1 7616 8267 1 1 3212 3025 1 1 1 1 1 2773 1 1 4376 5485 1 1 1 1 4458 4306 1 1 1 1 1 1 1 1 1 1 1 1 1 2435 1 1 1 1 6516 6289 1 1 1 1 1 1 1 1 1 1 246.0579@0.7724902 1 1 18791 1 1 1 1 29890 1 1 1 1 57798 50877 1 1 1 1 1 1 1 1 1 51303 1 1 1 1 39884 39023 1 1 1 1 16475 13593 1 1 1 1 1 1 17762 17779 1 1 1 1 62007 55392 1 1 1 1 1 1 1 1 191005 177626 2-Naphthaleneacetic acid, 6-hydroxy- 13295 13939 15562 15963 14848 14319 20820 21280 15523 16937 27032 25575 20211 19728 31361 30758 23154 21059 1 1 22886 23476 1 1 24703 23335 48272 49558 25503 25353 22957 22756 20881 24200 16463 16203 29689 29993 104810 110927 15534 15675 14278 14010 1 1 110067 108447 24842 25906 25995 26835 7824 7606 23045 22757 13042 12410 58336 58320 310.1789@0.8116326 3859 3987 23888 22743 1 1 1 1 11367 9358 1 1 4586 4962 1 1 6591 7934 6781 7844 1 1 7196 6532 1 1 1 1 7289 6235 1 1 4868 4590 7282 7638 1 1 4175 2854 1 1 2985 4891 1 1 1 1 9258 9213 1 1 1 1 1 1 1 1 1 1 C3 H Cl3 N2 S3 4762 1 2829 3387 1 4376 3039 4154 3252 3252 1802 3387 4109 4970 2863 1 3619 4121 3380 3078 3166 3717 2981 3264 3675 4696 3910 3023 3243 1 1 5768 4747 3586 4472 4133 1 3463 4190 3511 1 4675 1 5631 5264 6198 2808 3025 3836 5910 8412 6195 4236 5999 1 3530 4764 4857 1 9343 174.9953@0.8233504 12942 13490 1 1 1 1 1 3100 6726 6006 6170 6224 9191 9206 1 1 1 1 5395 5750 1 1 1 1 3825 4119 1 3118 1 1 1 1 1 1 7254 15645 1 1 1 1 1 1 1 1 4763 1 1 1 1 13895 1 1 5420 16605 1 1 1 1 1 4416 PRISTIMEROL 19344 18574 13377 11911 4764 4480 8130 8704 11878 11447 7843 7677 10018 9661 9732 8766 10910 10702 9238 9161 14682 15318 17606 18000 10642 10594 6191 5780 8804 8614 10237 11036 20251 19861 12005 11942 9179 9706 7337 7341 9331 8877 6619 6593 25062 24713 7291 7187 32035 32527 11475 11156 10153 10238 10413 10948 11544 11370 8601 9043 PEUCEDANIN 13634 15416 5519 4810 11130 10845 21769 17894 6945 5735 5383 5496 19465 19156 14419 14480 108732 103982 29005 32062 6100 4965 7286 7571 15014 12464 32735 18429 20148 18870 5641 4986 12517 14237 7076 7247 11535 13950 38693 38661 16822 17745 24882 24496 1 1 35042 25618 33363 32719 10343 8632 6099 5881 6067 5697 28576 28956 27724 28630 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pentanoic acid (Gemfibrozil M1) 27309 27263 64575 57715 12249 11874 13956 12576 56286 57107 14914 14185 28857 27951 13287 12561 34284 34894 27384 28464 12058 12235 33103 34195 11581 8999 11488 10957 31552 29805 7985 9523 25973 26429 45995 47659 5380 6046 17358 16184 14857 13901 35194 33659 15727 16813 17007 15955 83854 83942 13533 12774 7363 6734 8635 9382 16596 15605 11228 10868 257.0927@0.81263196 1 1 1 1 1 1 3900 3583 1 1 1 1 4226 4021 3907 3935 22731 23588 6655 7083 1 1 1 1 1 1 8540 5490 4444 4823 1 1 1 1 1 1 1 1 10024 10522 3722 3734 6098 6164 1 1 10413 10060 7116 7118 1 1 1 1 1 1 6056 6703 1 1 492.1457@0.8146519 1 1 1 1 1 1 1 1 1 1 4564 5395 1 1 6784 6547 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5147 4900 1 1 1 1 1 1 11926 12309 1 1 1 1 1 1 3887 1 1 1 388.0025@0.8127036 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9515 9920 1 1 1 4797 1 1 1 1 1 1 1 1 1 1 4740 4683 1 1 4255 4554 1 1 1 1 1 1 106.9672@0.8040489 1 6375 5898 1 1 4632 3936 4057 1 1 6127 4891 1 1 2958 4811 1 3214 6619 1 1 4030 1 1 4495 1 4939 2220 3888 3601 4198 3981 1 1 4477 2792 4079 3228 1 3916 4009 4251 4778 1989 5066 7712 1 2208 5319 5173 4994 1 1 3386 4044 1 1 1 4718 1 243.0204@0.8222748 15863 14535 1 1 1 2003 1 1 3341 3884 1 1 1 1 2321 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 18660 19048 1 1 1 1 1 1 6440 6244 1 1 1 1924 1 1 1 1 1 1 83.9618@0.8182533 5889 5863 1 1 4272 4343 1 1 1 1 1 1 1 2693 1 1 1 1 5100 5272 4090 4192 4316 4028 1 1 9059 8830 3589 3971 1 1 3382 3421 1 1 1 1 1 1 1 1 7166 6995 1 1 1 1 1 2784 1 1 1 1 1 1 5804 5131 1 1 (6RS,24R)-24,25-dihydroxyvitamin D3 6,19-sulfur dioxide adduct / (6RS,24R)-24,25-dihydroxycholecalci 22692 22282 18442 14760 9189 8074 8260 7223 7872 8502 12539 13139 12808 13790 8687 8398 4908 4888 12847 12611 9669 9491 13371 12186 12543 12192 12451 13252 6223 7317 1 1 5805 6679 12088 11489 7302 8680 4740 1 11399 10213 7843 7999 17153 17021 1 3992 18347 20336 11115 11351 6055 5357 1 1 10714 8269 11838 13161 352.1678@0.7886157 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7005 1 1 1 1 1 1 1 1 1 1 4145 1597 1 1 1 1 1 1 1 1 1 1 254.0895@0.8112 1 1 1 1 1 3274 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10746 1 1 1 1 1 1 8154 8628 1 1 492.2859@0.9706484 1 1 1 1 1 1 1 1 1 1 4350 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13297 16620 1 1 1 4523 1 1 1 1 1 1 1 1 1 1 95.0371@0.82862926 5102 4356 1 1 1 1 1 1 1 1 1 1 3304 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4242 3905 3560 1 28831 8208 5787 5041 4898 5472 4383 4375 1 1 1 1 1 1 1 1 14153 15436 1 1 4122 5176 2824 1 1 1 1 1 231.0187@0.8014948 1 1 1 1 1 4318 1 1 325014 324169 1 1 1 1 1 5149 1 1 1 6266 1 1 97897 90213 1 1 1 1 152158 150725 1 1 6142 5666 1 1 1 1 1 1 1 1 2606001 2639313 1 4315 1 1 1 3786 1 5007 1 1 1 1 1 1 1 1 382.2298@0.83797073 1 1 2033 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2981 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4681 3547 1 1 1 1 1 1 1 1 1 1 Purine 456151 395595 349147 332222 391990 445754 470779 456926 415319 346407 367512 376863 453221 444378 313234 348112 391520 869791 343594 379268 343332 332785 337128 350784 459916 436059 359131 355293 686779 324922 386398 543341 1156177 358573 1212526 1 359011 374282 374872 341828 435785 414323 1223424 160957 415204 396674 361722 358616 378369 362241 355671 329424 325367 330753 385558 380067 328360 342893 335854 364169 354.205@0.83673894 3804 3481 19766 19115 1 1 1 1 6797 6671 4912 4011 3635 1 1 1 5713 5845 3805 3888 3062 1 5787 7287 1 1 1 1 6221 6268 1 1 4901 3633 6199 6105 1 1 1 1 1 1 2753 3096 1 1 2791 3446 6005 7398 1 1 1 1 1 1 1 1 1 1 344.0917@0.83185065 4045 3813 1 1 1 1 1 1 1 1 4665 4792 1 1 4493 5245 1 1 1 1 1 3714 1 1 1 1 1 1 1 1 1 1 1 1 1 4146 1 1 1 1 1 3246 1 1 1 1 1 1 4402 5220 4745 3521 3915 3981 1 1 1 1 1 3138 281.1307@0.83345145 11458 15558 3478 5172 4664 1 1 1 1 1 4204 4681 5569 6140 2843 1 1 1 5044 7130 1 1 1 1 1 1 1 1 2968 1 1 1 1 1 1 1 2946 1 1 1 6577 8187 1 1 11844 8087 1 1 3274 3604 1 1 1 1 1 1 3095 2983 1 3382 C6 H17 Cl N4 O2 S 20636 21283 8289 8354 14895 15026 56759 58512 13668 13772 13406 13853 32532 38493 38597 38328 126576 117145 42536 42589 7089 8220 18413 12882 42967 40531 55623 58291 27092 26031 19619 26101 1 1 12688 10576 28439 24750 65647 77719 19893 19475 48036 50595 1 1 67026 76444 36640 35470 16086 14713 7578 8288 24103 25102 59494 48333 95706 97591 C4 H16 N4 17195 15824 11689 12112 13913 14312 15937 16426 12780 10867 11898 12848 15937 16194 9880 11163 13935 14317 11237 13116 11958 10042 10871 10362 16742 15458 12215 11410 10940 10606 14124 14033 11747 12215 11415 11150 11836 12972 12369 10900 12598 11020 5674 4697 13354 12257 11822 11312 10718 11414 10218 11428 9406 10848 14019 13563 10304 11703 10471 10993 482.298@0.8322446 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5014 5259 1 1 1 1 1 1 1 1 1 1 243.0693@0.8350604 2344 4287 1 1 2360 1 1 1 1 2299 1 1 1 1 9872 11041 1 1 1 1 1 1 6003 6101 1 1 1 1 1 1 8455 8315 1 1 1 4189 7092 6843 1 1 1 1 1 1 1 1 1 1 9876 8031 4934 4599 1 1 8926 8879 1 1 1 1 463.9689@0.8323595 1 1 3453 2804 1 1 2139 1 1 1 2224 1 1 1 1 1 3061 3179 1 1 5819 5765 1 1 3341 2256 1 1 2643 2910 1 1 1 1 5334 5003 1 1 1 1 1 1 1 1 2554 2275 1 1 3936 4238 1 1 1 1 1 1 1 1 1 1 Imidazolone 4860 4349 7432 4500 3452 5588 5382 11885 12771 5320 6532 6229 7932 9638 4453 6926 6834 1 7368 1 3916 10131 5587 5151 8500 5570 4748 16727 4468 4670 15966 6385 5688 5333 15337 10319 19004 6188 6258 18916 16585 1 4676 21708 6707 4380 6066 5620 5504 5043 7307 1 5112 20313 7553 5307 1 14620 1 17587 306.0397@0.82636744 1 1 1 1 2625 2291 5291 4749 1 1 1 1 1 2321 1 1 1 1 1 1 1 1 2539 2865 1 1 10366 9957 3715 3704 1 1 1 1 1 1 1 1 1 1 3082 3005 1 1 1 1 1 1 2085 2088 8095 8582 1 1 1 1 1 1 4022 4648 174.9938@0.8449807 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 89103 86047 8800 1 15378 16553 1 1 1 1 1 1 1 1 1 1 38276 24765 1 1 9953 1 1 1 1 1 4401 1 867.0098@0.7723278 10379 17631 16774 13685 4571 8846 1 27724 1 17796 1 21534 7016 17449 25460 13478 11512 1 1 18409 12403 12573 14839 13520 1 25657 1 1 10941 2891 1 1 1 1 29803 1 8640 18806 1 21519 7880 15374 1 1 11032 8895 1 3495 1 8785 9361 1 11673 15330 5814 1 18900 1 14181 32639 C17 H8 O11 S 1 1 3422 3049 1 1 1 1 1 1 2373 2119 1 1 1 1 3355 3591 1 1 5544 5698 1 1 3474 2733 1 1 1 2779 1 1 1 1 5702 5789 2523 2358 1 1 1 1 1 1 2446 2291 1 1 4131 4071 1 1 1 1 1 1 2020 1830 1 1 706.573@0.83153105 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5855 5361 1 1 1 1 1 1 1 1 1 1 352.1722@0.83588886 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3644 1 1 1 1 1 1 1 1 1 1 386.2058@0.8843691 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4327 3190 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6715 6688 1 1 1 1 1 1 1 1 1 1 1 3475 1 1 1 1 1 1 1 1 1 1 189.0127@0.86570865 8379 5803 5569 1 1 8811 7280 1 1 1 1 4296 1 1 2143 15592 1 6843 1 6664 1 1 1 1 1 1 1 6314 3839 6833 1 2224 11137 1 11781 1 1 1 1 5714 1 1 1 12971 1 1 2415 1 16009 13911 1 1 1 1 1 1 1 1 2003 3277 C14 H6 O15 3129 2877 10544 9758 3299 3822 5633 5541 4519 3864 9184 8484 4494 4811 2258 1 5423 5137 7827 7590 10881 10361 5399 5305 8443 7454 7632 7307 4027 3985 6466 5835 4725 4338 10431 10263 5574 5693 2597 3048 3179 3290 2586 2540 6706 6549 3019 3164 16184 17079 3790 4272 17573 18119 6362 6079 6363 7374 8001 8302 358.1079@0.8436321 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2847 1 5043 4497 1 1 1 1 1 1 10661 10159 1 1 8050 8402 1 1 1 1 1 1 1 1 2446 1 219.9954@0.8061563 5007 4932 5813 1 7045 6244 3349 1 1 1 7441 4154 3156 7041 1 1 1 2763 1 1 1 1 1 1 5819 1 1 3372 1 2717 4272 1 2331 1 1 1 1 7109 1 2640 1 1 1 1 3188 3684 1 2662 2566 4070 1 1 4461 5003 1 1 1 1 4092 4711 2,3-Dihydroxybenzoic acid 101181 106896 50569 43588 63991 64586 44972 55258 26658 35083 28924 28390 41826 40610 83900 87963 122171 121191 89856 85429 35400 22487 101769 79436 181209 174335 149259 158297 27222 22399 57842 56832 45630 30858 129612 96029 44530 80663 109799 86426 12923 12365 27799 27556 46274 66176 61439 73389 26774 20510 37891 36894 33853 24010 57156 54357 28583 23839 9059 21711 113.9927@0.826346 219213 181245 182493 168127 188111 180049 192972 186202 125223 109418 129218 131934 177886 160393 94633 83977 90854 87488 100890 94449 81004 82079 68864 68041 80076 9009 39955 37182 49064 48658 58147 58700 46312 37405 49993 43084 47935 49053 36372 38173 32264 3660 1 15713 77385 28180 34566 33853 28689 24155 32735 32623 22798 24207 56865 52643 22013 23248 29053 32490 534.0149@0.8396973 1 1 2229 2145 1 1 1 1 1 1 1 2044 1 1 1 1 1 1 1 1 2566 2582 1 1 2476 1997 1 1 1 1 1 1 1 1 2145 2609 1 1 1 1 1 1 1 1 1 1 1 1 4631 4194 1 1 4820 4846 1 1691 1 1799 2272 2169 C3 H2 O2 283997 138735 160689 142773 262759 273978 151758 120561 102997 100801 99876 123073 110225 111176 86699 90104 115880 129273 81454 101371 63626 57513 52240 92584 67563 54323 29579 29631 83521 95293 41255 52354 26370 26462 17563 54692 55445 44151 28604 27787 34391 26266 51189 29151 65259 28116 60796 26558 24284 23635 56668 25699 16921 48657 54503 45983 37498 37447 34115 33843 C23 H48 N2 O3 S3 8853 8230 8910 9129 4468 4403 3981 5013 1 1 5862 6316 1 1 3324 1 1 1 10774 10757 1 4640 6374 6826 4366 4667 5123 4923 1 1 1 1 1 1 6368 6040 1 1 1 1 5127 5399 1 2783 4652 3778 1 1 6071 7307 4258 4382 1 1 1 1 1 1 6147 5135 C15 H14 O3 S4 5674 5222 19841 18836 7363 6026 11369 11747 7930 7883 15021 16444 8979 9106 4688 4404 9161 9908 13513 12782 19353 18642 11930 9933 16404 13909 13933 13295 7514 7361 11065 11935 9129 9153 17650 17917 8971 10477 5626 5727 6192 7172 4784 5109 10750 10794 5204 5646 30608 33910 9444 8212 31257 29891 12198 11759 14599 13291 14746 14693 Pyrocatechol - 0.8337931 20724 17475 1 5924 12327 9548 6596 7258 5243 4671 6331 5018 7055 6137 15119 14081 19408 18318 12374 13924 1 3943 12030 14851 22059 17777 23587 21510 1 2130 5667 10167 26150 6586 12487 11207 8445 10872 7802 9051 1 8748 1 5466 3482 6984 10077 8568 1 3326 4159 7346 1 1 2802 9852 1 3297 1 1445 Pregnenolone sulfate 3938 3957 58977 55693 21656 22938 21142 21857 35495 25191 47750 47666 25136 27666 59452 59037 19653 19161 11210 10115 54431 40687 16775 11279 29258 27864 32310 32879 28218 29786 24979 24336 9472 9973 24150 25629 15237 14876 16887 16677 49726 46867 6976 5678 6087 5366 17045 17557 100438 98507 32342 31534 25981 24683 25180 25496 40265 39915 25414 26458 C31 H35 N O4 S3 1 1 12025 10667 10049 6268 1 1 1 1 11016 11690 1 1 12533 10565 1 1 1 1 7701 7597 5378 6249 7920 8007 6298 7379 9434 10408 7942 7290 5130 5151 9653 9252 4467 5066 6992 7063 8652 7370 1 1 6873 7536 7203 9707 9534 11690 10954 9127 12443 9736 7867 6594 3981 4876 8612 8190 634.3183@0.84783405 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4670 4862 1 1 1 1 1 1 1 1 1 1 Ala Tyr Lys 3287 1 11413 9937 1 3085 1 1 3420 3741 1 1 2908 1 1 7667 1 1 1 1 4773 5036 3640 1 4570 1 3871 4225 5538 5377 1 1 7873 7721 4632 4759 1 1 1 1 11994 12617 1 1 1 1 1 1 13122 13423 1 1 5098 5401 1 1 4950 1 5076 5775 C9 H13 N5 O S 76947 55030 403993 292082 61748 62198 46906 37187 98804 97988 176435 178601 75063 73086 344150 285143 25246 25469 53181 55680 154930 154561 87573 88230 102112 101226 133389 132276 165804 160951 48988 52729 217025 211328 131285 132330 55370 57758 50078 60774 428409 373283 3434 3364 59485 55788 68062 63660 430447 430027 181343 178355 137202 135140 47800 49174 128240 129005 129184 126337 434.1573@0.85345846 1 1 15325 14365 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7931 1 1 1 1 1 1 1 1 1 1 1 9625 10754 1 1 1 1 1 1 17890 11355 1 1 1 1 1 1 16684 14355 10004 1 1 1 1 1 1 1 1 7909 C36 H29 Cl N2 S 5233 5364 5232 4664 11781 11833 7062 7004 4141 1 15940 15695 1 1 12544 13724 8305 8295 1 1 6860 6776 10368 10078 4296 4440 6239 6525 1 1 5082 4905 4348 4119 12722 12903 8443 8220 10243 5898 15445 15545 1 1 9504 10341 5281 5780 5187 4931 1 1 11498 11674 5853 5014 1 1 7326 7046 17a-Ethynylestradiol 2-glucuronide 1 1 5547 4239 3974 2825 4223 4681 4050 4061 6128 5843 3340 2792 5444 6160 2652 2866 1 1 4577 4261 4324 4542 3822 4844 5389 5649 6068 6136 3231 3219 6340 5692 4592 4772 1989 2177 2327 2577 6597 5833 1 1 2408 2898 3340 2906 17587 17863 5954 5997 6082 5710 2779 3002 6469 7943 6485 6071 C22 H20 N8 O19 11598 7965 55104 50547 22280 9849 7950 7871 29170 16808 36125 35536 16833 18252 53622 55866 3834 3961 8191 8022 29071 29468 16229 15835 19126 22922 27722 29663 35448 34842 10836 10121 43603 42894 27380 29742 9855 12026 14009 13962 74567 75804 1 1 12076 12689 14200 14770 88961 91366 39346 38841 32507 31616 11524 10266 32179 32396 30158 32531 C22 H24 N6 S2 4376 3942 9115 9146 6418 5673 7112 7202 8409 8784 10575 9760 5133 5426 11138 10576 5648 5447 1 1 8584 8540 7896 8238 6300 7382 9813 8553 10065 10198 5372 5222 8080 8980 7637 8978 4144 3573 4925 5181 8365 8648 1 1 5377 5112 6416 5328 18176 17028 9748 8272 8904 9021 5324 4497 11208 12278 8513 7682 C34 H73 N11 O4 30026 27696 129506 119670 53678 23153 18414 19146 70590 35243 85112 86038 44999 43883 128529 132213 9677 9603 18914 19832 67279 62271 37274 39419 45904 52578 66720 70857 81287 82334 25037 25809 99456 101386 65206 66906 27613 28161 33427 34220 175639 176612 2196 1 30344 29373 35066 35103 214207 215239 91982 90671 76698 76487 26376 26210 74400 74925 73816 76407 259.015@0.8541634 7410 7153 1 1 1 1 1 1 1 1 11336 12198 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6974 9086 1 1 1 1 1 1 3365 3884 1 1 1 1 1 1 1 1 1 1 543.1567@0.85306853 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8065 7494 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6303 6375 1 1 1 1 1 1 1 1 1 1 764.3577@0.8570923 1 1 12963 11491 4044 3919 4459 4812 5038 43510 10116 11940 3398 3549 14594 13369 1 3660 1 1 11196 10422 1 1 5230 5262 10043 6608 5538 6256 2976 1 1 1 6082 3535 1 1 1 1 12097 11455 1 1 1 1 1 1 39582 40610 7378 7674 7456 7178 1 1 11369 11769 5176 5182 649.5859@0.8528891 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3078 2293 1 1 1 1 1 1 1 1 1 1 448.1218@0.8534135 1 1 1 1 1 1 1 1 1 1 2279 2553 1 1 1 1 1 1 1 1 1 1 1 2930 1 1 1 1 1 1 1 1 1 2818 1 2360 1 1 1 1 1 1 1 1 1 1 1 1 5581 4905 1 1 1 3551 1 1 1 1 1 1 136.0115@0.85942346 1 1 1 1 5587 5642 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1818 1 6075 1 1 1 3310 1 1 1 1 1 1 1 1 1 1 232.0632@0.8436349 1 1 1 1 1 3711 4471 5681 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7450 7822 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7981 1 1 1 1 1 1 19740 18871 1 1 1 1 1 1 2454 2986 1 1 C8 H7 N O5 S 5604 6960 13601 12685 62372 61203 1 1 6636 6724 1 9909 1 1 24247 23324 14023 12034 7318 8112 5583 5639 7244 8071 5026 4518 8581 8981 6283 6682 8054 7849 5889 6641 6008 6730 1 1 8035 8419 32282 32156 6393 6862 21125 19202 7807 8009 21046 20983 6796 6054 23310 21999 8056 8535 6101 6810 5952 6492 C17 H26 Cl N7 O8 S2 1 1 3267 3528 2600 3155 3489 2713 3209 3095 3333 3446 1 1 2850 3344 1 1 1 1 2906 2956 3354 2904 2842 1 2734 2864 3503 3552 2140 1 3143 3021 2450 1 1 1 1 1 3117 2842 1 1 1 1 1 1 4284 4263 3212 2981 2822 3112 1 1 3694 3991 2828 3001 846.3303@0.8585138 1 1 24399 21992 8236 8903 1 1 10735 11628 18142 17104 6743 6169 25144 24993 1 1 1 1 10154 12437 4513 4279 6324 5794 10886 11135 10463 11201 1 1 15579 15374 5442 5602 1 1 1 1 19584 19945 1 1 1 1 3820 1 68387 57650 13831 13625 10971 10122 1 1 12811 12322 8875 8639 557.1722@0.85958076 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3594 3500 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7822 7282 1 1 1 1 1 1 1 1 1 1 C3 H4 N2 O2 S 7750 6848 7847 9303 7629 6775 7487 8074 9597 8841 9117 8855 8545 8749 8369 8074 7377 7034 7341 8854 7685 8220 8252 8390 8466 7225 6195 7093 7035 7211 7227 7001 7049 6171 8472 7518 7025 6503 6150 6104 11731 11183 9987 10118 9946 10658 7262 6938 10568 9684 7232 6910 8127 8080 6548 7713 7256 7699 6346 6911 Sulfate 9204 8970 28627 26166 12710 12870 8934 8718 14950 14893 22108 21577 1 1 26561 27735 9794 9472 7430 6378 17345 16234 12892 12667 11745 13646 16696 18844 17979 16752 8760 9298 20386 21410 16495 18720 7464 1 7978 9808 39342 39358 5288 4213 10793 10907 10440 9711 61146 63230 18841 19901 18488 18783 7743 8913 20412 20654 16549 17684 78.9729@0.86210215 3006 3017 1 1 6940 6764 1 1 1 1 1 1 2005 1 1 1 14473 14629 7464 7625 1 1 1 1 1 1 1 1 1 1 1 2424 1 1 1 1 1 1 1 1 29617 32173 4497 4308 1 1 1 1 2840 3019 4702 5239 1 1 1 1 12966 12849 1 1 C4 H5 N O 11356 10251 1 1 24938 24753 3076 2676 1 1 5572 5150 7748 7502 6913 6428 49842 56436 26954 33961 1 1 1 1 1 1 1 1 9534 9009 8613 8295 7925 7212 1 1 1 1 2879 3148 113805 114225 15929 16025 1 1 2541 2929 10357 11171 18586 22970 4364 4082 9134 9433 49224 51316 1 1 376.1952@0.9612897 1 1 1 1 1 1 9617 1 1 1 1 22014 1 1 1 1 1 1 1 1 1 1 3421 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3994 3869 1 1 1 1 1 1 1 1 6964 1 378.2044@0.8566106 1 1 6656 5001 1 1 4659 4627 1 1 11727 11255 1 1 14584 1 1 1 1 1 1 1 3654 7327 4441 8262 1 1 1 1 1 1 1 3556 1 1 1 1 1 1 6551 7083 1 1 1 1 1 1 7006 6509 11419 11548 1 1 1 1 1 8817 1 1 C6 H9 Cl O3 S 2805 2953 3105 3176 2619 2562 3153 2951 3429 3783 4015 3620 3737 3749 3472 3123 2642 2717 3433 3934 2075 3199 3014 3425 3214 3273 2521 2765 2936 2783 2768 2776 2079 2474 3204 3367 2091 2113 1927 2722 4547 4617 4269 4412 4125 4103 2373 2687 3526 4074 3362 3057 3029 3277 2570 2694 2750 3097 2732 1345 368.9729@0.859 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5368 1 1 1 1 1 1 1 1 1 1 468.0943@0.8645592 1 1 4906 1 1 3042 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2855 1 1 1 1 1 3267 1 1 1 1 1 1 1 1 3721 1 1 1 1 1 1 5403 4965 1 1 1 1 1 1 5111 3902 1 1 737.0396@0.86 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3731 1 1 1 1 1 1 1 1 1 1 758.3096@0.8624461 9185 9458 15895 15814 13292 12652 19460 19563 16356 15192 16383 16318 12196 15224 15444 15997 13839 14010 1 2755 17395 17534 16332 16412 14481 14718 19117 19281 18138 18040 11472 10999 17745 18422 12274 12889 6338 6203 28165 9418 18554 19510 1 1 9692 9878 9795 9226 46802 45998 33877 18425 35357 18674 11890 19604 31556 31821 18891 19547 C4 H5 N O4 S 34358 35799 1 1 79368 82260 9208 8612 1 1 15878 15661 25118 25310 21303 21016 165919 167617 86313 86182 1 1 1 1 2301 1 3369 3563 27227 25590 15849 28504 22217 23763 3738 3819 3734 3908 9673 8314 354530 359790 50854 52899 1 1 7702 8071 32959 33537 59661 55099 13820 13747 30057 29685 146772 143760 6491 6507 736.945@0.8617285 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2714 4650 1 1 1 1 1 1 1 1 1 1 737.9786@0.862 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2838 1 1 1 1 1 1 1 1 1 1 85.998@0.865493 6316 7057 8302 6766 6377 6654 6580 6593 8234 7890 8080 7853 6362 6664 7225 7736 5783 5903 6659 6877 6261 6038 6840 6711 6322 6453 5217 5546 5812 5666 4985 4589 5101 5772 6324 6099 5542 4916 5083 4502 7965 8486 6748 6510 6653 6808 4586 5023 1 9110 5674 5319 4865 5647 5576 5491 5894 5599 3945 4113 Testosterone sulfate - 0.864816 683928 685439 1667777 1256884 1134452 1136855 1325093 1325733 1235489 1240637 1990093 2025343 723030 773239 1833950 1914444 956514 945481 259915 251771 1485036 1206626 1420788 1422056 1030795 870917 1731404 1769738 1565501 1623374 748071 709444 1344065 1672690 1219933 1247893 519354 523220 714823 643104 2363212 2388154 242555 235081 731188 724292 729418 734205 7187499 7166793 1751809 1164583 1653484 1639155 706511 746572 2511617 2473963 1260411 1302097 80.9647@0.85057044 1 1 1 1 1 1 2020 1 1 1 1 1 25018 1 1 1 26020 1 1 1 1 1 5000 1 1 1 123322 128556 1 6792 1 1 120277 2931 1 1 1 1 2183 1 1 1 1 1 1 1 1 1 4914 5856 1 1 1 6343 1 1 5185 58449 3221 1 737.8863@0.867 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7568 1 1 1 1 1 1 1 1 1 1 C13 H22 N6 O2 S3 3954 4433 5376 5367 7803 7784 1 1 3940 4126 4917 5196 3308 2966 1 1 2703 2748 1 1 10589 8823 6581 6878 7662 7487 5578 5898 3197 3112 5677 5061 4673 4793 8043 8714 3458 3776 5932 6656 11424 12516 2446 4123 4546 3836 6473 5958 5953 5949 10811 10642 5816 5520 5402 5261 5188 5519 5688 5290 368.3193@0.8731142 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 93582 1 1 1 1 1 1 1 1 1 1 C19 H24 Cl N5 O6 15289 14450 16017 15943 19248 16275 21026 21171 17748 14206 11922 15240 12511 16270 16189 13126 18352 17383 7979 6146 22391 17125 19156 22417 16570 14864 15417 16705 18467 20073 18887 18823 15695 15857 13733 13453 12269 12119 14520 13468 15167 15264 1 3661 15160 14586 16584 14168 23358 16610 18433 18236 16106 18358 19143 20417 22408 28318 21787 19347 848.3452@0.8819385 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3383 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 39740 39065 1 1 1 1 1 1 1 10657 1 1 1 1 1 1 1 1 1 1 739.9977@0.88 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2364 1 1 1 1 1 1 1 1 1 1 582.1573@0.8837149 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8220 2270 1 1 1 1 1 1 1 1 1 1 246.0463@0.76369995 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3465 1 1 1 1 1 1 1 1 1 1 C10 H10 N2 O11 34199 33489 41006 39144 31230 30525 32229 9738 42968 42790 43031 12580 38919 39293 43523 42564 29900 28022 42048 40203 36554 35278 36415 37841 38327 26795 31003 32063 35690 34422 30578 28910 29724 29843 35461 36028 26829 28781 29731 28952 36031 33346 37648 38407 39293 38772 29081 29872 41837 41384 34372 33568 24679 34827 30472 28655 31834 29813 31255 31844 370.8536@0.89552164 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7731 1 1 1 1 1 1 1 1 1 1 766.3731@0.8817043 3219 7459 51877 50408 9838 21360 18047 9687 35577 1 24517 24832 16067 15340 109310 96265 9062 30307 1 1 37507 76875 11604 20668 13184 26863 54324 56653 22856 23665 7703 11825 26383 9999 35027 36569 14447 13807 16131 16289 111138 130370 1 1 9661 9792 6603 6255 189289 198639 24561 51010 18343 42446 12176 12443 54808 55035 27829 17885 760.3219@0.88831973 15763 15850 12240 12082 8857 14532 17219 18057 1 1 14658 14536 4902 1 26855 14046 10235 17341 1 1 19333 19552 17764 11338 10655 17923 16450 16830 18259 17769 7921 8436 16564 31539 12005 24002 20720 18950 1 18267 14367 23468 1 1 14810 9444 23879 9746 39593 28251 1 24905 1 17379 8129 1 29339 19686 15287 14441 738.9532@0.880248 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2184 1 1 1 1 1 1 1 1 1 1 370.7838@0.887 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6773 1 1 1 1 1 1 1 1 1 1 788.3538@0.8838536 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10387 3556 1 1 1 1 5231 11099 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9497 8084 6799 5871 1 1 1 1 1 1 1 1 780.3512@0.8935918 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7508 7617 1 1 1 1 1 1 17770 22694 1 1 1 1 1 1 1 1 1 1 2-Oxo-3-hydroxy-4-phosphobutanoate 1526382 1539473 2069673 1945910 1428926 1417441 1569641 1568405 2139050 2158816 2287984 2313923 1751890 1741202 2084245 2066120 1286189 1281719 1593437 1603125 1641544 1664888 1712232 1710602 1698278 1569467 1364193 1391045 1516379 1518526 1184346 1198219 1299227 1307569 1662136 1684727 1193272 1184455 1206815 1218102 2095334 2106973 1886853 2026694 1928894 1929010 1217174 1214938 2249306 2222411 1482581 1463837 1485554 1498081 1192777 1191619 1407763 1397173 1089856 1106710 C9 H11 Cl N2 1 1 1 1 1 1 1 1 1 1 4625 3792 1 1 1 1 1 1 3247 1 3810 3305 1 1 1 2960 2943 3536 1 1 1 1 6845 7766 5244 4968 1 1 1 1 1 1 1 1 6184 5414 1 1 4199 4788 1 1 1 1 1 1 1 1 4317 4046 dihydroxyacetone phosphate (DHAP) 2615935 2612676 3078678 2929377 2519326 2527007 2635484 2634691 3156311 3189898 3283980 3324956 2820638 2827426 3076663 3025840 2411300 2436275 2677155 2702798 2688259 2692301 2711325 2445738 2703766 2525295 2305216 2332244 2441773 2466083 2177941 2213534 2302327 2313900 2588023 2609464 2063812 2056598 2028005 2052750 3376200 3387520 3074028 3099405 3107099 3112741 2056791 2048936 3600107 3595357 2300651 2293221 2402215 2412070 2168644 2200585 2410644 2391905 1851633 1900553 Pregnanolone sulfate 59522 28501 195669 179483 71176 68547 79992 74841 149120 149003 203361 163787 89052 80230 52434 299571 74783 75997 37746 39509 269584 256822 83923 89344 123750 123799 152476 147520 175802 168227 83646 85110 72686 74334 143850 137537 72199 79935 63332 61304 198338 200032 27576 25624 52494 46738 79943 82222 402617 408076 183417 166902 121887 129790 84920 85850 141224 166322 135952 134045 C43 H56 Cl2 O6 80883 80175 194843 102620 92997 91626 87956 86241 1 1 283211 275699 19755 1 160519 262412 53480 96077 1 5121 146024 154151 122094 122277 64488 117145 180159 185005 138617 106266 26776 28156 360522 179222 186923 185635 83180 85776 52260 1 205469 378382 4961 1 82697 40953 132964 53438 1136088 1160627 1 104184 149573 148055 28621 1 228331 287363 86078 81472 584.1708@0.89100224 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 171.1109@0.88938135 1 1 1 1 1809 1 1 1 2659 1 1 1 1768 1 3398 3597 1 1 1 1 1336 2406 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2002 1 3844 2362 1 1 1 1 3153 1 1 1 1 1 1 1 1 1 1 C17 H6 O13 S 5947 6023 11035 10245 3495 3388 5780 5512 13108 13523 11106 11505 8582 8477 10807 10417 2777 1 10118 9495 5857 5372 8045 7795 8449 6308 3213 3296 5353 5114 2840 2935 1 1 6256 6523 3732 1 4176 4242 3672 3697 11731 11784 7438 8046 4073 4233 3532 3732 7037 7066 4590 4446 1 2951 3242 3276 3793 3680 740.8498@0.893 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3877 1 1 1 1 1 1 1 1 1 1 371.4163@0.89495325 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2127 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4343 1 1 1 1 1 1 1 1 1 1 796.3949@0.8948157 1 1 10347 9134 1 1 1 1 1 1 1 1 1 1 16581 15167 1 1 1 1 13622 13568 1 1 1 1 1 1 5769 1 1 1 1 1 1 1 1 1 1 1 21193 1 1 1 6653 7155 1 1 13995 15318 6654 12486 1 1 1 1 7251 1 1 1 63.0628@0.8927629 4733 4324 1 1 5959 5822 4249 4392 1 1 1 1 3196 3157 1 1 6083 6980 1 2703 4357 3762 2902 3674 3163 1 4166 4099 1 1 4207 4380 4594 4778 1 1 3485 3393 1 3145 4873 5088 1 1 3419 3919 3029 1 4216 4245 1 1 1 1 4701 4361 3707 3566 1 1 740.6834@0.8939717 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4916 1 1 1 1 1 1 1 1 1 1 62.9961@0.88651735 2172 242089 163926 155129 294151 292923 39499 238821 142682 138745 137125 135811 4199 188176 118466 113616 2643 316208 170696 174323 214592 212504 1357 179038 174455 150760 223801 226215 167412 168524 238667 238521 246431 244927 163963 169772 199247 193424 168780 172785 254602 255371 119833 117572 188646 194859 167527 163871 229351 228422 2477 123814 175802 174454 240449 240605 139276 215542 143484 144593 370.9253@0.89901423 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5604 1 1 1 1 1 1 1 1 1 1 740.9893@0.898 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4735 1 1 1 1 1 1 1 1 1 1 5beta-Androstan-3alpha-ol-17-one sulfate 498272 497846 727936 777884 449336 459331 446969 445428 117035 165720 272557 1242262 97168 94643 1379383 1168004 576716 509234 84456 76549 635482 633720 135253 562285 676216 577683 1679231 1712353 399616 371785 174103 226138 1223044 1587818 849618 860470 566293 560895 860419 720429 1436347 1229739 186068 195002 511893 550140 729447 885734 2141837 2193243 386610 829722 1384540 1255954 228124 230768 865518 862903 391178 403847 382.1513@0.89540416 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3897 4809 1 1 1 1 1 1 1 1 1 1 C18 H34 Cl2 N2 O4 6626 6136 17157 13665 9545 9182 10524 9137 8644 26262 4865 4162 8726 17978 17115 19131 9307 5237 1 1 15734 12459 14632 14441 11782 16070 7643 8236 22436 4387 18354 18547 5720 7557 23813 13524 4536 7976 5223 4279 16773 17262 1 1 6171 6099 4625 5185 46943 44444 13946 16155 13941 2155 20421 21053 12176 21095 9406 10402 368.8395@0.8792836 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2105 1 1 1 1 1 1 1 1 1 1 762.3384@0.9007769 1 1 7898 7939 6134 1 1 1 1 1 15596 12824 1 1 1 12956 7737 1 1 1 1 1 1 4613 7164 1 18798 12988 1 1 1 1 8945 1 9954 1 1 1 1 1 9138 1 1 1 1 5333 1 14586 5298 14506 6703 1 14735 15119 1 1 1 10618 1 1 C13 H2 N2 S4 18791 20558 14203 12645 21548 20962 18620 18751 13503 13271 10277 9689 17777 17127 8032 8878 21386 20990 16252 16373 13976 14774 12513 12897 12563 14270 11487 12387 13051 13133 23286 21902 14641 13147 11092 11569 16232 15943 11797 12066 14071 14113 15501 14920 17628 18544 12924 12312 8164 8103 9482 9467 11221 11437 21968 22651 13216 13689 10389 10353 196.9131@0.8925252 1 1 1 1 1 1 1 1 1 1 1 1 1 3507 1 1 1 5094 1 1 1 3233 1 1 1 3664 4076 3530 1 3329 6166 5646 4506 4664 4250 4396 3771 4154 4688 4160 5815 5211 4006 3645 5853 6045 3367 3888 5206 4677 4379 4428 5046 1 5170 4991 5512 6560 4192 5722 490.2219@0.90387535 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4899 1 1 1 1 1 1 1 1 1 1 Sulfolithocholic acid 49520 50273 28954 26314 11267 10722 1 5874 6368 6394 15348 15922 1 1 19133 16818 6693 6468 13552 14221 16664 16424 6965 6740 4627 4691 26552 25738 4599 4761 4142 4245 8955 8357 12750 13241 6875 6934 11011 11228 21770 21763 7747 7351 24175 24445 10458 10667 12646 12982 7588 7151 13151 13094 4302 4927 3740 4148 4406 4562 366.149@0.9045003 3539 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3654 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8177 8130 1 1 1 1 1 1 1 1 1 1 371.8844@0.89785945 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2315 1 1 1 1 1 1 1 1 1 1 C21 H25 N7 O S2 11382 10884 14190 10503 10606 11348 11819 12101 1 4621 15515 14413 1 3941 15873 13808 16111 16155 3821 1 13602 13429 12420 11243 14614 14512 23562 24491 12707 12574 8790 9872 22153 21245 17017 14847 18892 19932 18073 20434 14671 15892 4224 4008 13703 13441 19508 17649 13996 17497 14468 15545 20589 17810 9668 9029 17362 17511 10616 10035 C3 H Cl2 N3 O4 S 4082 4188 3485 3735 6611 7511 6366 7035 5119 4895 4248 4340 7248 7601 3961 3630 10036 10152 6202 5628 6626 7551 6476 6220 5762 6937 7029 6904 5915 5721 9261 9393 7870 7538 6676 7298 6162 7152 6616 5951 8319 8171 5371 5512 6888 8025 5615 6031 6765 6342 6191 6287 7072 6619 9236 8496 8602 8102 5719 8421 785.4025@0.9036814 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3470 1 1 1 1 1 1 1 1 1 1 C8 H7 N7 O2 15039 10423 24220 23334 12887 12696 13672 14715 1 18042 37773 30503 20637 22193 24427 24147 1 1 1 1 1 1 1 6602 25011 22307 6352 22997 2443 11073 8022 1 28190 34504 14700 6947 1 1 2817 2134 11155 50719 1 1 17516 18879 5410 11154 9179 33526 1 6956 5260 16283 1 4244 6817 7166 15068 13619 116.9278@0.89835715 7654 7799 3436 3354 9689 9837 9371 9259 1 1 1 1 6706 4915 1 1 11611 13765 4702 4562 5392 5104 4119 3727 3937 3675 4463 5187 4142 3773 10593 8923 6292 6422 3135 1 5689 5765 3730 3570 5434 6022 1 2693 5027 5130 4571 4230 3700 3595 1 1 3620 3908 12424 8171 5556 5660 3411 3263 C10 H3 Cl N2 O2 7610 7787 6822 6951 7408 5664 5420 2214 2688 2972 5415 2633 1 1 5485 5327 13206 12717 11359 3103 5766 6191 1 1 3494 3265 2548 2642 1720 2565 10219 10512 3426 4239 16345 15015 12043 4141 6451 6710 6112 6118 10655 10297 5530 5411 6860 6260 2312 2628 3117 3459 9226 9212 10582 10795 3539 1 3873 4440 (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate 1 1 4821 4289 1 3395 1 1 1 1 5977 5850 1 1 1 3669 1 1 1 1 1 1 1 1 4775 5046 1 1 1 1 5522 5710 1 4733 6127 6643 1 4942 5572 5742 5920 5241 1 1 4462 4541 5822 6612 7406 8223 1 4298 4519 5548 5720 5466 5022 4583 1 1 752.3219@0.9115054 1 1 2596 1 9742 1 10124 10153 21670 22276 1 3409 16570 16244 1 1 1 1 1 1 1 1 1 1 5989 5928 1 1 1 10357 6808 7052 4205 3612 1 1 1 1 1 1 6708 6543 1 1 1 1 1 1 26997 27531 1 2972 3505 3474 7511 2690 9180 33704 21808 23998 306.0399@0.9076877 1 1 2691 1 7029 7802 12204 12792 1 1 1 1 6203 6446 1 1 1 1 1 1 1 1 7698 7465 1 1 16471 17731 8525 7826 1 1 1 1 1 1 1 1 1 1 12715 12640 1 1 1 1 1 1 3637 4068 14984 13901 4330 5291 1 1 1 1 12383 12715 470.1061@0.90750176 4777 4661 5228 4996 1 1 1 1 1 1 5489 5311 1 1 5385 5245 1 1 1 1 1 4236 1 1 1 1 6442 6438 1 1 1 1 6638 6473 4602 1 1 1 1 1 1 4630 1 1 1 1 1 4174 6867 5400 1 1 5034 5259 1 1 4692 4820 1 1 402.2189@0.94856846 1 1 6127 5431 1 1 1 1 1 1 1 1 1 1 11067 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4467 1 1 1 1 1 1 1 1 1 1 1 1 1 8533 1 1 1 1 1 1 1 1 1 1 754.3365@0.91537946 4919 5067 5129 7541 1 7120 1 1 1 1 11930 12375 1 1 8578 9022 1 1 1 1 2224 4083 3254 3325 20695 22254 15419 10489 4478 1 1 1 17455 16675 7606 10329 1 1 3915 1 12746 12746 1 1 4900 4774 1 1 38353 56816 11308 6602 14828 7641 1 4560 13529 1 1 1 C10 H9 Cl N4 O10 S2 4369 4432 9004 8527 4262 4204 5183 5123 7342 7288 11377 10694 6392 8260 7231 7055 4446 3547 5584 7563 6933 5633 5974 6046 5682 5861 4644 4828 5329 5151 4176 3964 4158 4104 5496 6148 4137 4036 4107 4089 10843 11432 11923 11698 11694 11818 4422 4253 12791 12039 5536 5578 4693 5837 4264 1 5095 5313 3999 4168 512.2782@0.91523147 5080 1 1 1 1 1 1 1 1 1 5533 5674 1 1 7282 7922 5451 5199 1 1 1 1 1 1 1 1 7295 1 1 1 1 1 1 1 12040 13057 1 1 1 1 6006 5685 1 1 1 1 1 1 1 5123 5111 4758 1 1 1 1 1 1 1 1 368.1644@0.9385771 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 225612 280285 1 1 1 8006 1 1 88231 1 1 1 552.3073@0.934499 1 1 33853 1 1 1 1 1 1 1 10885 10447 12659 12400 6510 1 1 1 6458 6655 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6459 6167 1 1 1 1 9504 9365 8367 9183 1 1 1 1 8486 7585 1 1 7235 7134 1 1 42546 1 1 1 776.3206@0.91855884 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4120 3708 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6421 4452 1 1 1 1 1 1 4670 4413 1 3952 19-hydroxy-17-oxoandrost-5-en-3-beta-yl sulfate 41086 41454 55197 50259 66547 65673 74085 74313 280065 324463 67333 66689 366912 365211 53671 51245 21015 21537 11309 10650 26260 24224 44417 45710 159276 160800 52160 52552 58833 57002 85207 87253 80680 81739 60908 62854 14610 15587 22117 21589 117519 114858 19413 19047 41530 41435 24302 24185 247899 245276 70303 69719 69454 66377 87186 104436 125188 123998 165162 170798 C4 H Cl N2 11197 12315 14988 9159 12739 12647 12452 12869 12833 3138 34020 31698 14115 15483 11338 10705 13665 11938 12844 14878 13612 12616 12449 13765 13045 13943 11732 13831 19342 19324 12526 13475 14778 14634 1 1 11716 12799 11858 12488 4461 1 1 1 5480 19153 11122 12776 1 7619 11382 12376 13407 12934 11205 14191 6655 13395 13689 13378 469.1352@0.91911906 1 1 1 1 2224 1 1 2596 7712 6776 1 1 10411 10215 1 1 1 1 1 1 1 1 1 1 3825 3838 1 1 1 1 5388 6398 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3163 3018 1 1 1 1 5410 3920 2948 3172 4450 4387 482.163@0.96460474 1 1 1 1 1 1 1 1 1 1 8744 9227 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 35674 36418 1 1 1 1 4193 3460 1 1 1 1 1 1 1 1 1 1 188.0135@0.960541 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12425 1 1 2919 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9653 12280 1 1 1 5596 2910 1979 1 1 1 1 1 1 1 1 1 1 818.3012@0.9234295 1 1 2201 1 1 1 1 1 1 5937 1 1 1 1 1 1 1 1 1 1 1 1 2545 1 1 1 1 1 2834 3028 1 1 4343 4102 1 1 1 1 1 1 4506 4570 1 1 1 1 1 1 13143 13613 1 1 1 1 1 1 3739 3913 1 1 983.9951@0.90531045 296927 385611 223662 109022 471147 423810 342587 365150 23263 107165 89079 98505 345461 335252 80530 222418 594919 553576 317507 298877 397442 99530 350631 343508 395257 399687 427313 430503 412848 413100 16604 644004 631666 598754 52008 375495 482425 538327 439605 429843 466700 476589 59028 284324 313220 321850 351680 402032 369747 379958 345050 334115 424474 436836 643465 637586 553214 510083 443977 441121 Galalpha1-3Galbeta1-4[Fucalpha1-3]GlcNAcbeta-Sp 10354 9976 6470 9919 3369 6191 3773 3752 4119 1 15488 15596 1 1 12553 13874 1 1 1 1 9990 11126 6279 11623 11122 12585 20334 9548 6983 7441 4575 4340 37139 40363 6404 13176 8303 8330 9821 11005 15078 28908 1 1 4572 4634 11240 10177 26234 27506 9804 9679 16475 16046 4854 4666 9328 12790 4198 4143 821.3181@0.9326021 1 1 5140 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2805 1 1 5360 1 1 1 1 10215 7386 6057 1 1 1 1 7463 1 1 1 1 1 14376 1 1 1 1 1 1 1 22990 24478 1 1 1 1 1 1 8743 1 1 1 834.2958@0.9263761 1 1 1 1 1 1 1 1 9417 8811 1 1 6219 6359 1 1 1 1 1 1 1 1 1 1 7667 8645 1 1 1 1 3265 3210 5910 5412 1 1 1 1 1 1 14875 6309 1 1 1 1 1 1 22121 27961 1 1 1 1 1 1 6364 7842 6981 7320 C4 H7 Cl N2 O3 S2 4170 4064 5185 4298 3841 3260 4125 3896 5488 5174 5797 5204 4317 4801 5220 4485 3231 3622 4864 4676 4116 4281 4496 4538 4601 4329 3425 3842 4045 4007 3481 3513 3176 1 4940 4169 3510 3220 3348 3570 5792 5771 6530 6296 6578 6232 1 3585 6027 5840 4056 4466 4371 3897 3451 3479 3526 3728 3574 3516 884.0@0.91820556 13961 14259 9138 5255 16368 16603 14823 14600 9356 8428 7611 7057 14497 14510 7194 7901 21441 21280 13695 12891 15276 15729 12749 12386 15372 7656 15948 15529 14750 15935 22509 22573 19788 19017 13213 13545 18948 18816 16331 15917 14420 13897 10043 10817 13346 12512 4077 16019 11088 12092 10398 8277 15708 15581 22901 22996 17707 14751 17252 10957 756.3492@0.9329251 1 1 1 1 1 1 1 1 1 1 5589 5828 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6291 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20559 1 1 1 1 1 1 1 1 1 1 135.9012@0.9178311 96882 96306 65468 67393 92045 84974 81607 78336 56105 75303 31656 53321 42202 79720 46218 53874 74810 62736 70696 81201 65249 64184 59750 63174 59100 61820 54485 37495 60287 55611 70787 70344 56288 41449 51611 51570 75687 65520 59594 55604 46523 47482 55403 52188 56546 54112 42386 61208 34255 32844 43908 44051 46759 54952 80807 35602 45443 52277 54179 54470 420.1416@0.9293492 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15680 1 1 1 1 1 1 1 1 1 1 421.149@0.9316647 1 6765 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1767 1 1 8261 10612 1 1 11429 1 1 5923 5723 1 6841 1 8351 10385 1 3033 3127 1 1 1 1 9224 1 9755 3388 1 1 1 11336 1 1 6579 9668 1 1 900.774@0.9334822 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1997 1 1 1 1 1 1 1 2345 2277 1 1 1 1 1 1 1 1 1 1 374.1935@0.97934383 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2861 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5220 4891 1 1 1 1 1 1 1 1 1 C33 H71 N11 O4 25344 24151 19307 18335 13256 13272 5968 6550 13177 13347 15912 14657 6185 6337 13169 13325 3962 3752 6429 6557 15252 16222 32587 31972 27210 29704 25957 24880 40674 40530 21137 21859 81167 84880 24796 24916 20394 22106 25436 25896 51059 49780 5691 5723 9721 9112 25828 25503 40651 42292 19734 19106 24346 25273 22021 20737 33099 32450 25089 24852 979.9804@0.9305985 6160 5427 5649 5442 1 4604 3667 1 7113 5887 1 1 3544 99901 8388 8045 1 1 7286 1 10627 10781 17243 14371 4185 1 26839 36112 13162 13323 5778 5316 13545 13476 7265 7608 7363 8141 17391 17555 6156 5982 4713 5957 1 1 17912 16744 11363 12658 15004 16182 16204 16165 6281 5815 23610 23045 10110 10233 686.6859@0.93417495 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1774 1 1 5270 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3286 2276 1 1 1 1 1 1 1 1 1 1 C22 H14 N12 O15 10692 9756 8106 7857 5342 5552 1934 2235 5918 6213 6213 5874 2099 2242 5690 5212 1 1 2084 2171 6883 6421 13393 13115 10500 11067 10066 10653 15986 16737 9201 8531 34128 33577 9494 9648 7727 8525 10429 10506 19996 20854 1 2157 3963 3908 10828 10567 16550 17156 7955 7688 9693 9808 8645 8997 13805 12779 10218 9771 635.2256@0.93309 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6646 6186 1 1 1 1 1 1 2248 1 1 1 1 1 1 1 3505 3550 1 1 1 1 1 1 1 1 1 1 C22 H25 Cl N2 12108 13066 13513 12418 8005 9193 4626 4414 11516 10651 12062 13419 4830 5063 11058 11150 1 1 3361 3642 10325 10032 16955 17479 15453 16223 14837 14208 22491 22650 9170 9520 59406 59377 14121 13400 8980 9030 13416 12576 40371 34580 2763 1 7690 8125 13220 12854 37150 36662 11166 10622 14217 27001 9371 9595 16682 17701 13869 13573 923.2947@0.93590075 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7675 9124 1 1 1 1 1 1 3553 3222 1 1 1 1 1 1 1 3111 1 1 1 1 1 1 1 1 1 1 C11 H23 N5 4636 3931 3123 2585 1350 1 1 1 3138 3094 3414 3290 1 1 3228 1 1 1 1 1 2141 1 5568 5581 4134 3666 4172 3252 7337 7529 2407 1301 1 1 2059 2726 1 2319 1947 1 1 1 1 1 1 1 1 3836 12970 11862 1 2529 3345 3639 1756 1 4638 4736 3361 2324 C7 H4 O3 7896 8077 1 1 1 1 1 1 1 1 1 1 1 1 6486 6763 9636 7835 7424 6955 1 1 7418 8688 13910 10387 9853 13165 1 1 1 1 1 1 2078 5527 7017 6534 5105 1 1 1 2685 3223 1 1 8631 5692 3704 4452 1 5640 1 1 1 1 1 1 1 1 900.2722@0.93376255 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23989 21912 1 1 1 1 1 1 8736 8784 1 1 1 1 1 1 9891 9756 1 1 1 1 1 1 1 1 1 1 225.245@0.9345694 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1910 2055 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3562 3999 1 1 1 1 1 1 1 1 1 1 C8 H11 N5 O S 425538 430481 441552 372705 268500 264766 151472 173194 335063 339606 455023 458510 186510 185305 364562 367470 105456 104789 105192 103620 365868 374757 530409 571645 558898 555234 504629 446974 660893 650217 288206 298319 1884881 2185905 414975 435887 294606 297188 373687 411281 1226908 1182932 81506 76769 236437 214326 400838 407917 1150623 1179528 365245 362194 455409 456086 292498 298163 444952 543662 426705 433022 7-Hydroxyfluphenazine glucuronide 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3575 3638 3079 3143 1 1 6106 6004 1 1 42630 39674 1 1 1 1 1 1 14210 14609 1 1 1 1 1 1 14314 14120 1 1 1 1 1 1 1762 3549 1 1 99.9631@0.95738775 6101 4045 1 4017 7731 1 1 1 1 1 1 1 3306 5356 1 1 1 1 1 1 1 1 1 1 1 3665 3124 1 1 1 1 1 6181 1 1 1 1 1 1 1 1 3336 1 1 1 1 1 1 3867 4061 1 1 1 1 1 1 1 1 1 2552 922.7949@0.9348222 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8388 8285 1 1 1 1 1 1 1 4142 1 1 1 1 1 1 3375 3377 1 1 1 1 1 1 1 1 1 1 675.7065@0.934562 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2307 1 1 1 1 3291 3171 1 1 23877 25503 1 1 1 1 1 1 7933 8113 1 1 1 1 1 1 7638 8755 1 1 1 1 1 1 1 2190 1 1 Sulfate - 0.9362061 20214 19760 24508 22838 19568 18168 9683 9865 21619 23468 25359 26322 14138 13181 23478 23569 12569 11315 9443 9432 23647 23267 29196 30259 25252 30448 29095 30250 36704 36758 16933 17179 103306 109446 24500 26543 15480 24196 23128 23731 65149 60891 9232 9259 17595 15620 23941 24007 60141 63039 28313 26937 30925 28522 17294 18113 31577 30726 25929 27552 80.9647@0.9356482 4717 8248 5074 5160 1 5044 1 1 2254 2423 5453 9184 4143 3408 3401 3793 1 2629 2383 1 3579 4231 2193 5434 1 3563 1 1623 2171 1368 4155 4705 3580 17619 3320 1 3962 1 4460 1428 1 11592 2767 1 1 4815 1 5571 11764 11391 5528 5772 1 1659 4193 6664 1779 3291 2193 4873 C3 H2 O2 - 0.8827047 150798 1 83651 1 158725 136845 70087 141005 1 1 1 1 1 1 1 1 79363 72227 1 79947 1 52746 54224 32925 1 1 1 1 39294 33788 1 1 1 30348 30512 30907 1 1 30571 1 29702 1 18387 16474 25614 16286 27823 1 20841 9757 20904 21326 14669 17526 41184 1 16533 15267 23915 19191 C12 H8 O2 S2 6856 7445 1 1 3399 3261 6049 5310 4490 4250 7517 7583 12029 12774 3854 4243 3137 1932 1 1 3400 3771 1 1 11538 11771 3985 4797 5459 4893 4819 5091 9892 10656 12407 12134 4577 4624 4998 5122 13038 12317 1 1 2334 1 5170 5382 6263 6093 6061 5260 2851 4398 4704 4475 4465 2101 12049 11955 Cys Tyr Met 3112 2275 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5132 5342 3822 3644 1 1 6701 7723 1 1 9538 14455 1 1 1 1 3649 1 6361 8759 1 1 1 1 1 4205 4982 7592 1 1 3976 2443 2951 1 5475 4834 1 2516 472.1306@0.9420556 1 1 7084 6235 1 1 1 1 4433 4391 5854 6313 1 1 4677 4839 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19147 14001 1 1 1 1 1 1 14552 13280 1 1 1 1 1 1 11112 7680 6354 6846 1 1 1 1 1 1 1 7936 Canrenone 33688 36621 12173 65815 51017 1 7484 59978 52654 58024 50285 48713 26733 1 1 1 40892 33265 53360 1 55589 51858 11903 30259 32721 36253 45217 40136 40938 45839 40234 38495 41112 38552 43737 42989 35895 36038 32769 31800 32263 35867 54261 53708 48859 49111 31344 30602 16882 45584 40519 38738 39363 37262 8588 40482 42573 36600 37622 37249 686.1875@0.936844 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9124 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5225 3954 1 1 1 1 1 1 1 1 1 1 C12 H8 O S2 2548 5097 3618 3516 2303 2488 3215 2838 3207 3718 4224 1 18317 32194 5832 3758 1 1 1 1 1 2849 2717 1 3234 5390 4731 4879 2273 3120 6890 6435 2531 2478 9463 7697 1 1 4182 3937 2463 1 1 1 1 1 3625 4587 8191 6550 4745 3366 2569 3229 6101 6696 3662 3106 4106 4784 C38 H69 N13 1 1 5327 5128 1 1 1 1 1 1 3393 3176 1632 1 5467 5044 1 1 1 1 1674 1 1 1 1866 2369 2576 3187 3046 3069 1877 2086 2767 1 2978 3072 1 1 1944 1919 4915 5101 1 1 1 1 2207 2398 2250 2378 5201 5105 3377 3346 2270 1 3729 3925 4394 3676 Asp Gly Gly 16921 17966 77283 65902 18999 22823 11115 13733 30552 30772 48112 49444 20162 23466 73361 74990 8072 6358 9868 10141 26668 26973 19993 16632 32287 25091 36769 37092 39524 33879 19376 19930 47114 46036 33253 30878 14927 16137 21683 22836 88654 88358 1 1 20141 18172 25313 13205 58017 60980 49022 54066 32010 37605 18513 19280 33016 34869 43966 43913 2,3-Dihydroxybenzoic acid - 0.93983877 1 1 1 1 1 1 5532 1 7909 1 1 1 1 3425 1 43924 1 1 1 1 1 13913 1 32612 1 1 91868 1 1 1 1 1 1 17078 34111 65806 35102 1 1 25689 26335 29328 56129 51478 23970 1 50722 36012 48385 51143 68328 69966 44398 52231 1 1 76549 85238 34835 20404 101.9405@0.8888247 1 1 10389 27337 9863 15851 13957 1 1 1 1 1 1 1 1 1 15651 18298 8665 10516 1 1 8433 1 18351 11336 18447 10038 20144 12504 11406 11965 10613 24862 9500 17376 10677 17508 15571 35588 8819 9913 11126 12793 9101 35351 20737 10577 8613 18958 1 19495 9523 22661 12738 12263 36539 38185 13057 41444 Isoacitretin 91639 1 154973 154268 134636 137133 16434 138889 119669 123446 121501 119955 92869 82254 85823 89625 19984 99702 126787 124168 124623 133054 24047 94153 108986 96950 106422 106532 98670 98231 89107 84967 83129 88618 106411 112024 81793 80555 75874 76381 82710 81331 124626 122962 127810 126133 80006 77520 89554 96272 103045 105115 95269 91147 86613 88164 98208 101427 85343 89173 Pyrocatechol - 0.9244228 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5072 2375 1 1 1 1 1 1 2180 1 6893 10129 13833 11735 1 1 1 1 3926 1 12871 4298 4673 1 3288 2454 1 1 8113 1 6788 8170 1 6756 7349 6888 1 6572 4593 1960 3723 1 1 2570 1 1795 C10 H12 N2 O5 1 1 1 1 1 1 1 1 43653 42274 48368 52712 51613 55199 96640 99662 91483 83909 79890 77172 70486 70412 17208 16351 6080 5265 1 3670 6328 6538 2364 2479 1 1 1651 1 1 1 4882 1 1 1976 16007 17323 38164 39086 1 3240 87157 94108 233449 255059 179453 178230 3086 3116 116226 114970 97724 104402 770.3471@0.9357019 1 1 1 1 1 1 1 1 1 1 1 1 1 4742 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3184 1 1 1 1 1 1 1 1 1 1 Saccharin 1 1 1 1 12044 11650 99057 130263 3213 3295 96344 131967 1 1 92170 80696 1 1 1 1 98879 68418 6440 7571 1 1 7619 7432 21537 21132 8976 8914 3761 3667 7323 7427 1 1 2824 3015 14580 14046 1 1 8975 9554 3224 3201 148706 149513 1 1 38960 36541 8644 8389 1 1 1 1 184.9992@0.95110744 1 1 1 1 1 1 4885 1 1 1 5526 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10117 9638 1 1 1 1 1 1 1 1 1 1 C3 H8 O4 S 1 1 1 1 9128 9115 1 1 11246 11037 5405 5314 16833 17526 1 1 13341 12672 8589 9694 11623 11548 11718 12370 1 1 1 5489 5730 4808 3712 3750 4090 3514 1 1 1 1 5740 5648 1 1 7583 7274 3660 3894 6618 6364 11395 11458 11824 13918 6205 5825 3552 3474 1 1 1 1 113.9926@0.9435791 1 1 64609 1 1 1 65816 69534 50718 44091 47275 51930 51684 50556 60227 51257 22666 1 1 1 53782 53591 72538 24781 1 64991 1 36750 33758 28612 1 1 39841 36884 1 1 39407 41797 39124 38753 1 30495 25601 28592 28811 26913 39078 41635 17493 11120 28368 1 17184 1 42747 1 23252 26700 30157 1 16-phenyl-tetranor-PGE2 1 1 1 1 1 9518 1 5331 1 7434 1 1 1 1 1 1 12231 1 1 1 103040 108240 21574 20867 49409 49010 46398 1 75071 71199 17312 15947 17434 21055 80336 84262 1 1 1 1 1 1 1 1 1 7725 1 1 110998 42342 33099 1 38697 36467 16858 16875 61816 65851 28774 28196 C3 H4 N2 O2 S - 0.9566011 6485 6430 7624 7368 6940 6855 6650 6883 8295 8804 8342 8109 7763 7938 7086 7024 7030 7762 7086 6594 8198 6744 6314 6748 7346 7472 6599 6442 6607 6121 5665 6084 5720 5943 6859 7093 5103 5269 5086 5433 10284 10320 10393 8857 10401 9999 5920 5868 10513 10546 5699 5718 6347 6611 6334 6534 6285 6569 5442 5215 Lys Cys His 17054 17708 18652 15959 22893 23510 14808 15608 50811 1 41584 41291 1 1 33000 30675 12011 11504 1 1 10685 8807 11036 11585 44667 45335 43576 42308 14544 14457 18321 18548 43104 41045 24048 23913 10099 9345 14439 15018 49023 46205 7978 8091 21890 20662 15257 14316 94263 93927 19756 18793 27819 28727 17335 1 31277 31626 33635 32761 864.3398@0.9584918 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5505 1 1 1 1 1 1 1 6543 6381 1 1 1 1 1 1 1 1 1 1 2-Hydroxyethinylestradiol 94239 101212 11292 154324 140020 151714 53760 178037 133843 137338 36385 175234 92651 112565 94432 82425 54858 150352 33916 210028 175313 129967 14909 99540 165169 129488 141625 198854 125775 123109 96812 128092 111407 113093 167380 161298 111500 135473 100160 111391 103241 106247 120954 120364 188307 170528 106336 103984 103050 107418 131691 161475 121201 11856 90180 98877 118841 124158 122745 118136 C12 H11 N O4 3390 4913 8556 4898 5785 2669 1 1 7913 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2350 1 1 8229 5384 1 1 1 1 2368 3709 8882 1 1 1 1 1 1 1 6137 15716 5885 2629 4922 2628 1 1 1 1 1 3287 C4 H16 N4 - 0.958786 13263 14077 13210 15328 1 12397 11747 12004 13571 9975 9936 8036 9309 20800 12481 12386 11652 10984 10914 10932 12239 1 13277 13099 9384 9459 9117 8628 8854 10982 8635 8693 8682 8000 8739 8995 8789 8434 11714 11553 6864 7252 10296 11885 11331 12218 11212 10911 11726 15822 9613 9758 8886 10297 9555 9587 11695 10805 10705 9534 782.3684@0.9411438 1 1 1 1 1 1 1 1 5587 5366 1 1 2985 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3128 3477 1 1 1 1 1 1 5931 1 1 4378 784.3823@0.9502697 1 1 1 1 1 1 1 1 9682 1 6355 6089 8810 8879 7293 6979 1 1 1 1 1 1 1 1 1 1 6081 5943 1 1 1 1 1 1 1 1 1 1 1 1 7088 13024 1 1 1 1 1 1 12063 11838 1 5318 5179 5459 1 1 6708 5408 1 1 Purine - 0.95897514 341960 395557 357028 349595 275165 393027 346847 351652 273708 260032 308776 272338 526703 574364 350423 346458 287026 309467 292268 322380 334772 339958 351740 350824 272135 243763 215512 234872 249080 295658 235590 242413 185830 1 242237 1 261064 249484 317201 300105 220593 218020 296556 328211 354151 361929 309614 301383 311205 424899 142692 153146 248317 281159 248228 249903 318210 300671 261500 238267 C8 H10 N2 S2 4625 3896 4350 4373 3906 2354 4461 4843 5897 5807 5427 5911 6196 7503 1 1 4712 4330 4394 3280 4473 6537 5440 8032 4698 3894 1 1 3767 1 2447 2265 2971 1 2132 2883 3951 4572 2332 2179 3392 3359 2742 1 2612 1 1 2158 3315 2749 4438 2906 3840 1811 1 4062 2619 4075 1 2600 224.0057@0.95974326 1 1 1 1 1 1 1 1 1 1 1 1 2576 2600 7635 7025 3291 4100 1 1 1 1 5319 1 1 1 3027 3180 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2460 1 1 1 1 1 5250 4682 1 1 1 1 1 1 1 1 5841 5817 Imidazolone - 0.9515435 5735 5503 8271 1 1 4673 1 6169 3779 7313 4605 7302 6823 7766 1 4285 8719 7861 5398 5999 4514 2904 9806 7732 7948 1 7403 3188 4193 6092 3513 8933 1 4955 9474 5547 10425 7816 6375 5729 1 7323 1919 8667 1 1 10988 9775 4153 6912 6641 6957 2991 5404 4311 4364 2439 1 1 7420 798.3634@0.9597786 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8540 8109 1 1 1 1 1 1 1 1 1 1 111.9829@0.9533916 1 1 1 5620 1 1 1 1 1 8604 1 2419 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13724 13944 1 1 1 1 10070 14091 19036 19751 14682 1 1 1 16251 7489 1 1 1 1 1 1 7445 1 1 1 188.0137@0.96892256 13304 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2882 1 1 1 1 1 6149 5437 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9363 8030 8972 5001 1 1 4357 1958 2234 1 1 1 6181 4212 1 1 1 1 4173 373.1988@0.9598488 5614 1 1 1 1 1 1 1 1 1 1 11264 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6966 1 1 1 1 1 1 1 1 1 1 C16 H26 O3 S 31337 29981 27389 54192 52129 46683 56268 53211 39880 41565 47820 18137 33877 32482 29942 13023 32216 31486 41866 41254 44402 44213 30217 36204 36407 41742 44033 42323 34037 35674 34023 42693 41754 37169 59335 53748 30776 39778 29708 36475 34439 5384 44763 40902 9462 56948 37131 32461 32012 33195 45261 2713 26633 36375 36343 45114 42081 42889 37804 35614 188.9481@0.96478117 1 1 1 50877 1 1 1 1 3744 1 1 6373 1 1 7459 1 16513 1 1 1 1 1 1 3170 1 3947 4199 1 3064 1 7330 1 2096 1 1 5435 6938 1 1 1 37425 1 1 3541 1 1 1 1 29940 4981 4560 1 27762 1 6124 1 3234 1 1 3562 Met His Lys 18738 18957 95560 98569 49657 49157 46776 45429 73250 74699 127163 122867 52480 51428 217353 206919 30707 31060 19970 20622 125868 124874 62600 63013 89377 94212 138748 139445 114886 112492 82024 83287 60301 60211 95386 97754 41482 41458 47876 48218 157060 154731 26899 27961 28728 29668 47613 51381 226103 241496 161759 157163 132818 137044 84041 87485 142385 149385 118812 120136 472.1186@0.95039356 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5062 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5887 6638 1 1 1 1 1 1 1 1 1 1 1 3253 1 1 1 1 1 1 1 1 1 1 2,4-DINITROPHENOL 15159 16220 20037 22279 17393 16925 23242 1 20580 21701 27257 1 21745 19974 1 1 14915 16101 18013 16716 1 23977 19265 21031 14732 12769 11491 12375 16974 15995 14618 12678 13093 12122 15937 18011 14542 12842 11406 12829 21667 19045 16648 18363 15906 17345 13386 12244 32754 33015 14242 14395 15595 16061 13332 12496 15337 14562 1 1 283.9986@0.9763062 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4974 4867 1 1 1 1 1 1 1 1 3608 1 ANGOLENSIC ACID, METHYL ESTER 19969 20687 31395 28375 10832 10912 10875 11096 7069 6540 18768 18684 6859 7689 16286 17323 8337 8696 8331 1 9210 9562 8610 8265 8842 7585 7186 8233 13082 13774 7282 6829 17448 16781 13152 12115 10207 10052 14191 15744 19728 18835 11569 11068 19838 20204 15076 14960 15395 15570 11027 10579 12149 12157 7294 7215 8269 8041 8396 8600 C7 H6 O6 S 2857 3102 2859 2726 2170 1 3925 3586 1 1 2460 6115 17145 18505 3899 16095 3799 3441 1 1 2308 1990 15088 9712 10176 7065 2795 2628 1 1 15264 15803 16071 11756 5984 6513 4861 12334 2200 2689 15309 2188 4287 4673 2087 2299 3225 2801 4926 5067 1 1 9451 8320 15688 16808 1 4304 1 1 C17 H30 Cl2 N6 O4 S2 1 1 4002 1 1 1 1 1 1 1 6265 1 1 1 10165 9419 1 1 1 1 1 2271 1 1 1 1 2519 1 1 5710 4227 2185 1 1 1 1 1 1 1 1 4786 5447 1 1 1 1 1 1 6978 4994 9288 9614 7707 7068 5259 5127 3356 6591 7025 3757 375.8737@0.99353707 1 1 1 1 8892 1 1 1 1 1 8021 7960 1 1 1 1 1 10011 1 1 1 1 1 4909 8525 1 4125 7657 1 9125 11086 11213 7742 9541 2749 7286 4263 1831 8824 2240 6799 1 4124 4327 7021 4900 3038 10016 7639 5210 2178 4649 11524 4588 11612 11335 3871 9981 10741 11530 234.0719@0.9892053 1 1 1 1 1 1 1 1 1 1 2272 1 1 1 3281 3592 1 1 1 1 1 2966 1 1 3108 2606 3408 3915 1 3878 1 1 1 1 1 3097 1 1 1 1 3905 1 1 1 1 1 1 1 3993 3958 1 1 2119 1 1 1 1 1 1 1 150.0167@1.0121161 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14163 1 6057 12087 1 1 1 1 1 1 1 1 1 1 3391 9928 1 1 1 1 1 1 1 2527 1 1 1 1 15724 25899 1 1 1 1 8348 3518 1 1 3556 1 1 1 1 1 1 1 867.0107@1.003122 48753 53890 1 53090 53525 44965 47568 1 46411 47014 43395 44061 38793 49158 45553 52441 54595 48543 1 19350 53999 53585 44273 81701 48906 51819 45559 54664 51114 85896 52728 52088 55169 46945 52248 48890 1 46874 56674 18553 9977 24070 76634 54638 58265 1 48500 52624 44370 38124 1 1 15302 50457 13133 61672 57202 45456 72974 49790 767.0166@1.0123985 8398 5068 12319 11784 9655 12568 11285 9026 20802 21641 11696 10135 12298 8743 9260 11142 1 9224 1 15363 11276 12935 22031 7909 11404 11173 1 8092 8930 3910 10238 20698 3330 9470 1 1 9397 7684 8365 8434 1 3747 3672 5425 7102 9157 1 10979 8267 5568 1 9143 1 12661 1 6745 1 9607 19871 8280 865.4368@0.9915182 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3478 1 1 1 1 1 1 1 1 1 1 879.4349@0.995634 1 1 1 1 5986 1 1 1 1 5347 1 7089 1 1 1 1 6879 6088 24722 23054 1 1 1 1 6239 1 21457 21958 6717 8587 7631 9260 9133 9104 11230 11507 6046 8015 11858 11693 11736 10673 18549 19070 12023 9477 12333 12064 11982 12425 10260 10172 10069 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6828 6556 4816 5672 158.0577@1.0035703 1 1 1 1 1 1 1 1 1 1 9839 9813 1 1 1 1 1 1 1 1 1 1 1726 1 1 1 1 1 1 1 1 1 1 1 2644 2988 4384 5073 1 1 1 1 1 1 1 1 1 1 1 1612 1 1 1 1 1 1 1 1 1 1 198.0294@0.98442775 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5089 4816 1 1 1 1 1 1 1 1 1 1 1 1 1 4087 1 1 1 4286 1 1 1 1 1 1 1692 1 2620 4489 2127 2611 3613 1 3021 3238 1 1 1 1 1 1 1 1 3919 1 823.3742@1.0051274 1 1 1 1 1 1 8541 7967 1 1 7962 10429 1 1 1 1 1 1 1 1 1 1 1 1 8468 8611 9435 9916 1 1 9364 9601 10086 9214 10897 11741 8866 9276 1 7785 10220 11095 13667 9882 7530 7210 6259 8261 10909 13411 6238 1 1 1 8940 8856 1 1 1 1 Acrylic acid 5396 4829 5412 4695 5283 6175 4966 5106 9328 8611 11242 12729 8686 9220 25850 24658 11021 9556 23269 22949 13738 14717 4243 7353 9330 7824 5797 5247 6521 4980 5017 4897 9275 10184 6455 5323 7321 5955 5917 5400 9091 10107 8641 9369 6784 7403 5592 6992 9517 9350 9122 8338 10388 11385 6429 4848 9330 10010 6734 6178 Embelin 35292 31986 23262 27580 18120 4427 20155 23457 28335 28056 10582 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26690 27225 24101 23666 23224 22332 22461 24014 27697 27952 19967 20664 19137 20716 Diacetyl 5927 5558 4802 4667 4014 3810 4428 4794 9726 10155 13134 11087 8164 9252 6191 6080 6478 10254 6721 6943 6908 7838 8937 9459 12403 5237 8428 5139 7437 7214 5463 8962 35437 36022 8020 6601 11985 10138 5719 9619 10640 9425 6434 6840 6591 6925 5754 6220 18001 17103 7469 8164 15253 11018 10787 8881 6548 5955 8183 11615 Glutaconic acid 2594 1 1 1 1 1 1 1 4345 5122 4222 5142 4076 4225 2610 2567 3966 3240 3362 3468 3142 3113 4639 4612 2646 2381 2170 1706 3222 3407 2409 2696 18220 18335 2348 3209 4574 4583 2712 2647 3372 2984 3192 2969 2321 2942 2474 2691 8032 8118 2832 2775 5226 4868 2354 2542 1 2363 3888 4046 Benzoic acid 10872 11871 5225 1 1 7520 1 10206 1 1 1 1 10338 8682 8044 9854 1 1 19086 1 8300 7090 1 1 7824 7447 8576 8229 1 1 8092 6238 1 12133 19803 19791 8815 9039 13298 13485 25891 27217 7422 10142 13450 11821 14731 14245 24060 27101 1 1 66968 1 1 7588 1 52796 8017 1 205.9539@1.0178069 8060 4242 1 1 1 1 6782 6357 1 1 13363 13342 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4986 1 1 1 1 1 1 1 1 1 1 1 3476 2793 1 1 1 1 3522 1 1 1 1 1 181.8417@1.0053389 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 50354 1 1 1 1 1 1 1 1 1 1 1 1 49494 48917 1 1 1 1 1 1 1 49322 1 1 1 1 1 1 1 50127 1 40316 43716 42825 42042 1 1 1 33085 1 1 1 6-Methylmercaptopurine 1 1 2083 1 1 1 1 1 1 1 9302 8507 1 1 1 1 1 1 8863 7984 1 1 1 7963 1 1 5811 9394 1 1 1 4198 5855 1 18114 17300 1 2245 10698 10949 1 20729 1 1 12507 11937 10716 10367 25275 19112 9620 9794 1 1 6124 4192 1 1 9832 1 Benzene 1 1 1 1 1 1 1 1 2788 1 1 1 1 1 1 1 5229 4589 5048 4897 1 1 1 3401 1 1981 3206 1 2799 2805 1 1 2941 1 6207 5702 2350 1 3888 3455 7312 7513 1884 2034 3331 4158 3621 3265 5855 6137 3275 3125 1 1 1 1 3805 4138 2436 2448 C20 H9 Cl O 3227 4061 3110 3236 2717 2787 2015 2125 5567 6044 2579 1 2889 3522 1 4627 3066 1 1 1 2428 1 5487 4303 1 1 1 1 4279 1 1 3248 1 2798 4463 4196 3029 2518 1 1 3739 3488 1 1 2724 1 1 1 1 2735 1 1 3503 1 1 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3894 3850 1 1 1 1 1 1 1 1 1 1 680.4311@1.035 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6560 1 1 1 1 1 1 1 1 1 1 Stearic acid 58416 2971 1896 41636 52762 51090 43668 2091 62611 61111 56479 55170 53344 40379 53931 3165 83466 87829 53597 56063 2299 51645 67477 66699 52106 60911 2881 138265 107121 110384 69872 66122 70228 68144 57684 59156 58324 53519 81134 82679 53641 50573 84126 3312 196541 188403 82121 78334 89066 91859 63408 61297 52542 49865 67487 68366 63489 64960 65900 66986 C17 H32 Cl2 N2 O3 55421 37596 28336 27474 43531 45239 26696 27599 29918 28891 37147 35603 40124 38546 14979 15363 34725 36370 1 1 36976 35840 19265 16842 1 1 35274 37055 28180 1 18638 18524 31067 30433 25598 26827 1 26244 30972 31969 21176 1 1 1 40674 40346 30820 31336 26769 28068 7150 14621 22298 21724 16557 18636 34232 12942 21214 21721 490.2601@1.0353756 5145 1 1 1 4640 5848 6766 7406 1 5081 1 1 1 1 1 1 5983 16420 1 1 1 1 1 5663 1 1 1 2796 1 1 7561 8663 5010 3497 3991 1 5725 3293 1 1 1 1 1 1 1 1 17233 4373 7149 6192 1 1 1 1 7964 8454 1 1 5061 4150 300.2346@1.0401204 1 2187 1481 1 1 2201 1 1 1 1 5214 1 1 2196 1 1 1 1 1 1 1 1 1 1 1 1 1637 1 1 1 1 1 1 1 1 1 1405 1 1 1 1 1 1 1 1 1 1 1 2040 1424 1 1 1 1 1 1 1 1 1 1 4,7,10,13,16-docosapentaenoic acid 28165 27977 21007 20828 24307 26292 22643 1 16131 1 31680 28264 22277 21758 22763 24454 31551 32964 14843 1 26816 27917 13218 16286 24136 25335 1 46060 1 1 1 16828 20894 29199 26538 28283 27121 21463 27234 28444 13380 14038 40314 42091 42013 43331 37797 27353 55211 56041 1 13083 17120 17352 16105 16536 27213 24843 1 13968 482.39@1.0338155 6084 4506 1 3463 2716 3396 3576 1 1 1 8216 5430 1 2875 1 1 1 1 1 1 4126 2755 1 2177 1 1 1 1 1 1 1 1 1 1 1 1 2985 1 1 1 5049 4134 4732 1 6293 5606 1 1 1 8095 1 1 1 1 1 6384 6784 8270 3204 3018 C16 H32 N6 6964 7502 2716 3562 5311 6509 6593 5792 3157 2834 3632 4084 4999 5431 2844 1 6358 6722 2871 2590 7248 7532 1 1 3477 3101 7225 7009 2088 1 1776 1 6363 6478 4010 4137 3240 4064 6129 6079 3273 2321 6479 6900 10178 10344 5253 6025 17317 17740 1 1 4259 2592 2470 1 4599 5102 2506 1 562.4841@1.0350044 1 1 1 1 1 1 1 1 1 11830 9643 9447 1 1 19615 18135 1 1 1 1 15792 15380 7302 1 17327 16535 1 1 1 1 1 1 12568 1 1 1 15601 1 1 1 24422 1 1 1 1 1 1 1 1 51718 1 1 1 1 1 1 26161 27921 8573 1 82.1101@1.0335395 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3886 1 1 1 1 1 1 1 1 1 1 C17 H25 Cl N2 O 11351 1 1 3162 1 1 1 1 2514 27627 1 1 12163 6287 1 1 8710 4142 1 1 6412 16107 1 1 1 1 6484 115492 1 1 1 1 2942 22851 1 1 1 1 11172 1 1 1 9106 16711 10797 18237 1 1 2904 7756 1 1 1 1 1 1 3585 3274 1 1 C16 H30 N6 14781 14082 7677 6995 12434 13725 7971 8209 5985 7213 9084 9660 9717 9999 8103 7822 9506 10244 5596 6818 16311 16888 6387 6372 9368 9152 19922 20119 7514 7121 6935 7038 13208 13260 10328 11127 10571 10408 14889 14351 6277 5066 15883 16268 19788 19251 13705 14622 29378 31752 4343 3370 6735 6904 7482 7380 8977 7555 4981 6491 398.2113@0.9301413 1 1 1 1 1 1 1 1 1 1 1 1 1 1 229581 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6612 1 1 1 1 1 1 1 1 1 1 626.3534@1.0387264 4789 3964 1 15495 4845 4947 41609 6536 6264 1 48444 31752 4230 5154 5240 17178 3917 1 2463 1 34524 1 30942 29761 6748 34711 7819 2073 1 22529 3838 6495 13348 13505 41934 10872 3854 25494 4868 4661 15574 7526 6621 25774 4989 5583 20652 14083 30859 10673 18285 7986 14065 5102 3644 11978 1 17932 46821 6255 512.2542@1.0401448 1 1404 1 1 1 18943 2352 2743 1 3545 1 2580 1 1 1 1 1 1 1 1 1 1 40883 1 1 1 1 1 2644 1 1 1603 1 1 3768 20553 1 1 1 1 1 1 1 1 39483 68069 1 1 84727 26453 1 1 1 1 1725 1 1 1 1 1 553.2971@1.0365043 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1433 1 1 1 1 2829 1 1 1 1 1 1 1 1 1 1 532.4355@1.0398164 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13490 1 1 1 1 1 1 1 1 1 1 7306 1 1 1 1 1 10940 1 1 1 1 1 51430 1 1 12238 1 1 1 1 1 1 1 265.8435@1.0409002 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2561 15257 15191 13591 13726 9219 9197 1 1 1 2193 1 1 5990 2507 9428 8601 6794 7192 1 1 1 1 5602 7835 1 1 1 1 1 1 3130 3014 1 1 1 1 2503 5954 5932 7313 1 1 5-octadecylenic acid 648483 640683 260967 246822 549093 560409 257786 262027 199382 205377 355485 350247 472540 475300 241542 239370 470992 503706 194051 198547 479493 473652 168084 174085 270774 274534 370946 386825 273288 271830 194431 196935 492023 503501 334775 337106 417047 416191 583551 596755 220486 205650 607846 598603 792903 765350 573395 593529 1299852 1287153 168674 169852 211216 210433 201215 205679 338601 345201 185645 195653 3,9,15-Docosatriynoic acid 67206 69438 64360 61753 70489 70956 71090 73187 45727 40515 1 67503 63304 66669 59208 60538 151095 151566 49032 45993 90333 87674 59634 1 61987 63255 105414 111284 60160 55575 32771 34557 72784 74716 66499 66965 53174 53419 76246 77553 36489 48135 151278 145056 113060 117813 77244 79168 153075 152717 45244 45434 1 39090 34009 32825 10417 11625 39456 42383 507.4259@1.0389143 3575 3375 3244 2914 1 1 2423 2047 1 1 1 3253 1 2326 2075 2825 1751 1 1 1 1 3072 1 1 1 1 2410 2363 1 1 1 1 2566 2002 1 1 1 1 1 2295 1 1 1 1780 2835 1 1955 2393 1 6127 1 2609 1 1 1 1 2483 3045 2355 2489 C13 H22 Cl N9 O 1 1 1 1 1 1 1 1 4923 3861 4338 4593 3998 4039 1 1 1 1 1 2999 1 1 4169 4289 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3352 3368 3461 3370 4707 5241 1 1 5451 4310 1 1 1 1 1 1 5272 5783 2530 3664 296.1306@1.0395075 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6431 6616 1 1 1 1 1 1 1 1 1 1 4Z,7Z,10Z,13Z-eicosatetraenoic acid 72547 72773 49015 50526 54063 55357 45484 43391 41356 41719 73471 71781 61269 64465 50643 48458 61464 64542 42329 39396 96671 87390 34555 35171 68950 66674 96418 99985 43655 44831 47024 45627 62950 64072 70110 73289 78506 1 85794 88062 31633 1 80619 78206 94281 93825 87639 89184 172231 173263 1 38308 45067 45746 44823 47016 56353 56966 42147 42966 698.386@1.0350121 2282 3036 1 1 1 1 1 1 1 1 1 1 1 1 2487 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 1 1 1 8743 1 1 7910 7899 1 1 1 1 1 1 1 1 5236 1 561.4793@1.0390731 1 1 1 1 1 1 11017 1 1 8700 1 1 1 1 1 15378 1 1 1 1 10651 1 6968 1 1 1 1 1 1 6716 1 1 9222 1 1 1 7172 1 1 1 13181 1 1 1 1 1 1 1 1 41970 1 1 1 1 1 1 19488 20245 1 1 442.1556@1.0564218 1 1 1 1 2255 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2650 1 1 1 1 2363 2242 1 1 3381 3634 1 1 1 1 1 1 1 1 1 1 481.3836@1.0384594 6423 1 2102 1 1 1 1 1 1 1 1 1 1 3096 1 1 1 1 1 1 1 4056 1 1 1 1 1 1 1 1 1 1 3174 1991 1 1 1795 1785 1 1 1 1 1 1 1 1 1567 1 1 5469 1 1 1 1 1 1 1 1 1 1 C16 H46 Cl N19 O2 S 11618 1 8881 1 1 5292 11035 1 4389 4342 1 1 1 1 1 1 4558 1 1 1 10176 1 8859 1 8388 1 1 1 1 8104 1 1 1 1 10465 1 7842 7857 1 1 10326 1 1 6774 6187 1 7295 7396 14695 14832 1 5017 1 6516 4697 6299 6951 1 1 1 C27 H59 Cl N10 174927 169560 205406 255238 71010 71682 174978 183504 122772 106453 91411 117987 127386 124476 296222 268434 88331 88660 27429 44810 158310 161268 96943 106521 228198 234298 86505 88939 102586 88991 97706 101386 114389 130751 193226 195856 1 52276 125359 127182 154771 191252 69568 70867 311900 309871 132950 129608 645138 595112 79929 76618 168379 171384 106410 97278 273995 280028 98064 101503 Lys Cys His - 1.0354904 53616 54180 38993 34989 49486 49072 32972 32679 109835 109893 60268 57584 128927 128147 54185 54926 22329 22320 1 1 36020 35415 30535 30984 133382 137415 70409 73486 48839 49718 35434 36316 75638 75416 42701 43797 22828 22860 40563 42702 53556 57915 16990 17664 41528 41531 42100 42000 216923 220105 47574 45438 51897 46819 37168 34633 68191 74318 99603 104764 648.4029@1.047901 1 1 1 1 1 1 1 12058 1 1 1 21043 1 3681 14952 7104 1 20446 1 1 1 4572 1 1 1 1 7261 8928 5109 1 24877 1 1 1 1 22571 1 1 1 1 1 1 1 1 37856 42162 1 1 26913 8885 1 1 1 1 23684 1 1 1 9166 1 500.2479@1.0404623 38305 5973 1 2528 33817 36492 59958 57728 1 39485 46172 6797 33550 1 3281 38894 40393 40941 7610 6320 6346 47894 61792 1 56068 1 46761 27924 41384 1 40603 24445 1 41737 13312 74417 54130 58047 41384 6879 65265 70973 51556 8241 7145 5359 42372 41688 125844 91321 39513 57202 55825 54871 5907 44447 4973 1 38965 41907 968.4007@1.0245535 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8191 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13154 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7815 1 1 1 1 1 1 1 1 1 1 674.4054@1.0447829 257918 262567 12852 1 1 264289 505831 11640 181529 182812 1 256429 217028 195922 68398 269408 1 270739 92349 1 268652 266939 1 322112 361073 396862 49636 51892 300478 83009 1 1 1 178632 276999 283695 295524 300115 1 196980 457564 457806 163991 165970 370025 374112 201503 199729 1 376752 1 29062 1 1 7693 1 278569 278979 221754 223083 238.1902@1.0491168 1 1 2595 2579 3144 3435 1 1 1 1 1 1 1 1 1 1 7288 6720 4438 4296 1 1 1 1 1 2335 6554 7983 6316 6375 1 1 1 1 1 1 1 1 1 1 1 1 1833 26884 2162 2602 1 1 1499 2086 1 1 5944 1 1 1 5597 5121 1 1 504.4121@1.0409461 1 1 1 1 25152 27122 1 1 22278 25923 1 1 1 29966 1 1 1 1 17394 15527 1 1 1 1 1 1 1 1 1 1 1 17926 1 1 1 1 1 26947 1 30922 43516 1 25960 24755 1 1 1 1 135527 131867 19035 19419 1 1 1 1 1 1 1 1 178.8621@1.0379548 1 1 7428 6476 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6314 1 1 1 1 1 1 1 1 1 1 559.7719@1.041 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1610 1 1 1 1 1 1 1 1 1 1 574.9283@1.0323046 1 5063 1 1 7916 1 8383 7292 1 1 7428 1 6781 9343 1 1 5395 8583 1 1 1 1 7079 1 4606 11150 1 1 1 1 1 5625 1 6375 2631 12251 1 9857 7973 8146 10032 10775 13095 13514 3310 2827 1 7007 40933 10617 1 1 9150 11156 1 1 10892 1 1 1 523.2999@1.0427096 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4094 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7036 1 1 1 1 1 1 1 1 1 1 376.1908@1.0487719 1 1 1 1 1 1 1 1 1 1 22512 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4179 1 1 1 15448 18102 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9667 7062 1 1 1 1 1 1 1 1 1 9483 518.267@1.0431097 1 1 1 1 1 65152 1 1 1 1 1 115595 1 1 15766 1 1 1 1 1 1 20181 1 1 1 26246 1 1 1 83431 95286 33574 57429 55277 1 95143 1 103847 1 1 1 1 1 1 1 1 1 1 1 99310 23248 17203 1 1 1 1 1 1 1 22618 C13 H30 N6 S 1 1 1 1 10863 1 1 1 9398 8205 11282 10632 1 8542 1 1 22421 21498 8644 8537 14108 14796 13685 13276 11395 12032 21222 21411 13956 14401 1 14850 13440 13214 13425 13993 13556 78272 15144 16634 1 1 15415 14608 16388 15619 16371 1 21429 19922 3181 3353 1 7627 14119 1 8970 8394 1 1 264.0659@1.0445428 1 1 1 1 1 1 1 1 1 1 3384 1 1 1 12169 12089 1 1 1 1 1 1 1 1 1 1 4223 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2151 1 3588 3561 2900 1 1 1 1 1 1 1 1 1 13E,17-octadecadienoic acid 624481 641804 474011 288073 565536 665505 282839 287735 227647 229308 318769 301618 490112 503265 275433 271358 607264 604206 270198 269295 656646 609297 160960 162643 245003 263068 340839 350360 171625 188597 192736 181423 293255 293668 350162 362765 404965 413049 558474 559732 173390 166243 508428 504588 621656 616486 558798 560221 1166013 1189113 148951 145051 350895 332193 193181 192899 489128 479216 227445 240756 C26 H50 N12 45300 45275 51688 45607 24494 26381 38332 36828 23440 28807 31282 36962 23422 27997 50596 49151 1 16012 14040 16364 41231 44435 22710 24294 39011 46893 13046 1 20430 19326 6544 7666 27186 28983 46708 46876 15155 1 31751 28181 32039 40632 31743 16656 55341 56378 29294 32082 126235 79152 8058 15187 15356 23683 5943 14056 56702 55733 28231 28728 970.4353@1.0409958 5315 1 1 1 1 1 1 1 1 6148 1 1 14190 16717 1 1 1 1 1 1 1 1 1 1 16767 19136 1 1 1 1 1 1 15819 20135 13451 16802 1 1 1 1 18630 13835 1 1 1 1 1 1 21896 20862 1 1 1 1 1 1 12186 11239 1 1 C18 H28 O5 S 1 18119 16853 16890 19859 1 16251 15508 16852 15195 16794 16567 14867 1 15232 13723 17533 15167 12384 13336 1 14721 11444 12108 11424 12882 19106 14397 12766 12893 12304 12521 1 9906 1 12183 10697 10392 1 1 9425 1 1 1 1 1 1 10082 13306 13400 10241 9708 8445 7855 12933 11852 11678 1 1 9402 Asn Thr Phe 1 30921 17796 17278 27586 27595 15138 15776 14337 15160 17250 15793 1 22837 14174 13744 24429 1 13253 12409 1 1 7836 7481 9913 10139 11389 12845 8384 1 7057 7084 10707 11073 12219 12193 1 1 14682 15467 5772 15351 32933 35744 16284 16132 15846 14790 19894 20458 5781 5894 12432 11716 6611 1 1 15638 7757 7827 268.2376@1.0414006 5369 3809 1 1 39394 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2469 1 1 1 1 1 1 1 1 1 1 2809 1 1 1 1 1 6220 5046 1 1 4967 3836 3823 7599 42060 5400 10561 10389 1 1 1 1 1 1 1 1 1 1 C37 H58 Cl2 N6 O2 5774 1 5236 4588 1 1 28840 9950 3235 3822 4986 4079 5029 4661 5138 2827 16370 1 3691 5284 16547 4133 4186 3032 1 1 1 1 2218 2248 19911 19014 1 14133 1 8772 1 13198 15969 21921 3469 2750 5574 1 7432 3560 1 12258 14957 11816 1 1 1 1 1290 19660 1 1 4743 19092 528.2717@1.0335463 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2614 1 1 1 1 1 97400 1 1 220357 1 1 1 67808 69206 65536 1 1 1 1 281531 1 1 1 1 1 1 1 1 1 78467 1 1 184444 180151 161709 1 1 1 1 1 1 1 1 1 402.2091@1.0870279 4117 3639 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4355 3608 1 1 1 1 1 1 16211 16905 1 1 1 1 1 1 1 1 2055 1 1 3773 1 1 1 1 1 1 1 1 1 1 550.3037@1.0462395 50090 51887 1 1 41448 1 45026 1 1 1 63448 66461 46151 1 1 1 62866 68364 1 1 51119 46364 1 1 57288 60667 35890 37133 1 65030 64659 1 1 1 1 59761 57451 62539 33401 33158 1 1 8148 50521 1 1 35855 1 1 72445 1 1 76658 73120 1 61141 1 48756 1 1 354.1634@1.0460348 10373 9672 1 1 6588 1 1 1 1 1 1 1 4467 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3861 5895 1 1 2543 3284 14546 16094 1 1 4804 1 1 1 1 1 3999 3884 1 1 1 1 1 1 1 1 1 1 9,12,14-octadecatrienoic acid 141655 137052 117414 118540 118109 117193 96102 95618 76789 78634 93771 92794 91894 90427 160608 145821 112125 118476 53365 55086 153362 154518 68126 66351 129113 133534 79142 83418 54201 56915 34955 67165 89832 91903 92361 86271 247342 67583 117381 118416 71407 75486 82347 82711 188607 183674 120259 129440 403544 421181 50347 50977 101808 102628 67119 71570 160690 174658 104080 107991 C22 H46 N4 S 22960 23263 22608 18742 1 1 16404 15457 15006 14577 1 18681 11294 10973 21053 20219 12238 12685 1 1 15833 15044 9617 9145 14067 15121 1 1 10545 9935 18394 18220 8239 9122 11666 12964 11822 11933 1 1 18774 18373 1 1 25923 26044 1 18223 18274 20304 1 1 23162 22980 19604 19467 21680 20772 16250 16239 378.1629@1.0766242 29151 5858 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23045 1 1 1 1 1 1 1 1 1 1 1 20628 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3377 1 1 1 1 1 1 13621 1 1 1 C27 H55 Cl N4 O2 117410 114157 96210 92992 28445 26722 83581 81417 38060 36773 100398 93757 74223 37723 107155 103625 51204 50829 1 18173 132971 121155 58295 53961 77361 77840 79833 40909 50004 51378 35908 18643 72576 76063 108382 115315 42854 1 68619 35162 42842 86548 28537 25657 106155 103576 67278 70522 166321 167915 26298 25972 60320 61484 21368 29727 126857 132570 85447 84185 2-propyl-tridecanoic acid 77938 74447 50507 48546 63731 66487 51698 50839 49053 53710 61923 59622 48146 56566 57856 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17529 13562 23915 23428 1 53610 22836 19130 49741 50430 21960 26144 1 36996 19860 20782 49749 49555 44173 40891 40294 40794 31651 24398 276.2052@1.0483143 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4234 3248 1 1 1 1 3558 3064 3737 3960 1 1 1 1 2186 2811 4276 4177 1 2534 1 1 1 1 3836 3572 1 1 1 1 C31 H53 Cl O 111993 94665 76016 83188 1 47149 81829 71640 1 1 84545 84093 80793 71231 77087 73322 1 1 1 1 94807 110771 1 1 1 1 50169 51360 1 1 1 1 1 1 74752 81980 1 1 53742 60021 1 1 1 1 95959 113888 54319 57516 227424 218305 1 1 1 1 1 1 122974 120689 68289 1 670.3777@1.0457041 1 24563 1 9467 1 1 77163 1 31234 1 8492 1 1 1 35035 41555 1 1 1 1 36176 36301 1 60555 1 13559 1 1 1 1 1 7323 1 1 11486 1 1 1 1 1 1 9669 1 23810 1 14708 35589 1 138180 58874 1 22815 1 1 1 7441 1 29428 8101 39977 572.3008@1.0443212 1 1 1 1 1 1 173333 1 1 1 1 1 1 116330 105908 1 1 145131 1 1 1 24909 1 9388 1 164788 1 1 30892 1 1 132156 144100 1 1 38693 1 1 1 1 1 224619 1 105075 77468 107923 1 20850 1 118080 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N8 O4 21891 21297 1 20011 10950 12255 19219 18816 18032 18277 18975 1 12564 13594 1 22591 16006 17449 1 5793 17852 17793 12726 12677 14960 41095 47025 27898 9062 32397 23662 24225 9305 7147 16281 39188 11807 9813 13668 40714 21026 20736 10445 11128 33193 31352 13638 15368 69305 24507 15735 15493 24424 25030 22996 1 24529 23762 19738 19463 408.1685@1.0396287 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11660 6959 1 1 1 1 1 1 1 1 1 1 578.787@1.048 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1476 1 1 1 1 1 1 1 1 1 1 7-palmitoleic acid 71427 71161 31031 31101 50114 49215 31574 32186 33854 33592 34997 34739 63479 52451 15227 15574 40853 40326 37781 38555 28737 27682 18178 18294 27179 30566 58750 59449 18470 18807 22843 22497 61379 58613 30658 32579 44092 43282 89186 86700 17347 16894 91549 92215 44860 44029 87365 102399 71290 76352 13412 13594 12897 13151 21463 34383 18937 19205 14117 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1 20531 18739 1 1 9933 1 9967 1 12694 12610 21100 19592 1 1 30070 29714 13622 12498 25704 18829 13480 1 22622 21322 20122 1 20327 21103 17487 17788 577.9343@1.049 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4580 1 1 1 1 1 1 1 1 1 1 C19 H47 Cl N10 364918 309428 322767 296078 163630 169043 282031 320371 1 211343 318745 323749 232113 205754 1 1 221387 266262 60599 68179 359521 351901 187419 180937 1 1 195331 206594 143129 184476 283159 254322 174590 175238 310722 282770 138144 148125 1 1 320042 1 1 179988 1 1 1 1 525427 535899 1 1 1 1 305377 306642 400027 396873 245818 275804 524.2685@1.045144 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 237331 1 1 1 1 1 1 1 1 1 1 1 1 10136 1 1 1 1 1 1 1 1 1 1 1 1 95063 91223 1 1 1 1 1 1 1 1 1 1 Testosterone sulfate - 1.0488886 1 1 6409 1 1 1 1 1 1 6016 10036 1 3309 1 9241 9850 2783 3465 1 1 9122 8412 1 1 1 1 1 8333 8017 6212 1 1 7050 8729 6244 2461 1 1 4236 3690 1 11596 1 1 1 1 4125 3392 38690 46718 1 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2097 1 1 1 1 1 1 1 1 1 1 3598 1 2642 1 1 1 5381 1 1 1 1 1 1 1 1 1 1 C7 H8 O4 S - 1.0562357 2410 14381 7183 6854 15945 19574 8518 15861 5745 6666 25484 31296 1 1 25800 18186 3158 16289 7639 6646 9400 10664 13810 14561 1 4630 9198 8699 1 1 1 1 8783 6847 24018 21495 15707 15914 14335 13191 6898 15439 25102 17169 30691 28949 16353 17404 8315 7861 1 1 10884 9061 5729 6905 1 1 6217 6976 266.1605@1.0753512 12093 9780 8749 7416 1 1 6517 4699 8037 1 1 1 1 1 1 1 1 1 14671 4520 1 1 1 1 6797 1 19782 19704 1 1 1 1 1 1 1 1 1 1 7366 7424 1 1 1 1 1 1 6137 6076 6097 5740 4109 5015 1 1 1 1 1 1 5108 1 522.6856@1.054 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2135 1 1 1 1 1 1 1 1 1 1 Bilirubin 93849 86644 1 1 1 1 62068 65648 43653 39750 85939 87039 321270 322671 1 1 281829 283209 1 1 398783 398697 122413 116349 229854 267081 1 1 1 1 129826 117492 777286 783672 945241 957465 135729 136462 1 1 735795 735352 648638 647821 1 1 1 1 293864 283091 1 1 138433 124385 120475 125072 540114 535641 1 1 C21 H47 Cl N4 O2 89249 87725 79769 78013 46246 46788 70761 71300 70602 71253 84552 84892 58916 61088 80982 78217 60635 60798 24184 25971 96820 97938 57264 58207 63070 64664 59629 60722 55440 53993 59186 59575 54452 54483 88478 93849 53012 53737 57956 61536 84710 83306 51668 52663 97922 99290 59335 61218 143948 146716 58724 56247 78539 77444 58250 60518 97475 95853 72624 72041 C19 H40 N6 O2 1 1 1 10233 4624 6533 8264 4251 8162 1 7448 6572 1 3880 1 1 4723 7696 1 1 4858 5650 5136 4934 9166 5055 6927 2635 4240 5125 1 1 1 3441 3447 4756 3782 2850 7237 6387 4633 7786 5116 6294 10518 9449 1 4628 6879 7058 1 3943 8267 7754 1 6530 7421 1 4597 9857 448.9139@1.0551132 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2399 2910 1 1 1 1 1 1 1 1 1 1 446.5961@1.0560021 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11771 1 1 1 1 1 1 1 1 1 1 976.6321@1.0582178 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7351 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16757 15489 1 1 1 1 1 1 1 1 1 8627 C31 H63 Cl N4 O3 512936 439843 1 1 97557 242707 562387 265613 114801 113060 443407 180604 109038 119374 300030 290376 104394 262545 37976 37050 255399 252079 224447 111693 173877 173584 118283 53391 264880 108784 237685 264300 223834 100228 244873 252744 158419 154612 122529 279606 144972 156264 57326 60347 1 362367 113705 128592 405284 416569 125620 61901 418063 152056 240554 236759 263187 266079 410955 412965 448.7111@1.056 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3732 1 1 1 1 1 1 1 1 1 1 548.4368@1.0562551 1 1 57988 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 91545 89437 1 1 1 90434 1 1 1 1 1 1 1 1 1 1 566.3069@1.0747417 17104 1 1 14217 25076 17791 1 1 1 1 1 1 1 1 1 1 1 1 12979 1 18927 1 1 1 1 1 1 4927 24581 1 1 1 23740 7428 12376 14310 24162 1 9899 1 1 1 13945 24680 1 1 1 26701 4134 33433 4207 12259 21967 1 1 1 1 1 1 1 C9 H20 O S3 7826 14976 13658 12706 23185 27838 9884 9315 28541 32162 8227 9980 20197 12516 16819 23001 30014 25634 26610 18671 1 4345 23188 23260 11563 24610 3716 1 21768 27548 17035 15204 23018 21814 27957 28584 25769 29447 3447 3075 18028 12102 40209 62818 20184 14523 1 1 16605 24871 11362 1 27520 26547 11599 16484 26450 21378 8916 13451 598.9061@1.056 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2761 1 1 1 1 1 1 1 1 1 1 447.7893@1.056 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1500 1 1 1 1 1 1 1 1 1 1 522.8146@1.056 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3550 1 1 1 1 1 1 1 1 1 1 C8 H18 O3 S 14146 12404 16073 24835 8599 9648 25853 9220 8111 7699 6355 12039 9544 11252 7963 1 14945 14125 4228 3364 12420 11843 8092 28039 95024 4602 4892 1 4366 3936 21610 3007 4503 4864 4268 4296 2998 1932 5525 4932 5126 3263 12202 3006 9704 1 3987 1 10032 2411 3121 46347 14687 1 11024 3128 4430 3475 3287 1 Sulfate - 1.053629 6353 5190 4485 4119 4198 3452 1 1 3376 5543 4397 2822 33576 35979 4798 1 3867 3589 1 1 7631 6700 4854 1 2923 1 5759 4982 3832 1 1 1 7276 8526 1 3621 1 1 3542 5638 5337 7434 1 2571 5611 5723 5014 3458 7980 10507 1 1 5496 4574 1 1 6954 6977 4574 3010 141.9948@1.0564169 5981 5615 7375 6940 2931 1 1 1 5783 6081 2890 2863 222297 220883 4613 4389 2466 2463 1 2469 4770 4658 1 1 2164 1 1 1 4278 4336 1 1 3424 3755 2575 2456 1 1 8956 1 1 1 3192 3562 1 1 1 1 4008 4218 1 1 1 1 1 1 3417 3516 4226 4271 4,8-dimethyl-dodecanoic acid 8820 10371 5808 5732 8598 8576 4604 4000 3760 3900 1 5723 4118 1 4904 5752 6319 5438 3009 3479 5628 5564 1961 3223 6912 7079 4583 5135 4530 4360 6372 6474 5669 5304 6534 6524 5238 4725 7960 7295 5301 5037 8481 8172 9540 8972 7835 7854 7318 6481 4498 5785 3190 2895 6764 6609 5112 5691 3191 3377 596.0751@1.0669084 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2691 1 1 1 1 1 1 1 3907 1 1 597.1425@1.067357 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3966 1 1 1 1 1 1 1 1 1 1 316.221@1.0908343 1 1 1 1 1 1 1 1 1 1 2033 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7013 7733 1 1 1 1 1 1 1 1 1 2006 1 1 21966 25539 8193 1 1 1 1 1 1 1 1 1 C32 H63 Cl N8 784427 790045 1581742 1416158 452984 848402 1833424 1860152 790790 807963 1373905 1390779 1019324 542031 1358434 2029313 1160138 1173529 170817 160815 1944839 1893969 682053 707830 1354309 1379515 181291 223205 1061659 589590 536312 1187179 713324 400458 1348287 1374127 320820 654259 880352 913078 945077 1953790 452998 451802 1729955 1779350 897967 920612 1257021 2311644 416049 407772 2147927 2106966 1175245 1205675 2697306 1464135 919245 1462228 1alpha,18,25-trihydroxyvitamin D_3 / 1alpha,18,25-trihydroxycholecalciferol 26673 27234 21941 21638 89038 14600 16015 19236 28614 28863 44987 28336 20859 34429 57531 33169 13494 106377 1 1 31934 51497 112958 100227 25145 23675 17487 17574 20285 19657 16091 92013 59938 77561 25788 25390 42966 13423 90299 89987 34994 61226 19202 68632 50655 32987 78191 88066 221295 51017 13112 1 16906 1 101119 60449 36913 34263 107935 23819 1alpha,25-dihydroxy-11beta-methoxyvitamin D3 / 1alpha,25-dihydroxy-11beta-methoxycholecalciferol 352100 356705 352710 339893 132692 132220 313749 314655 325129 326354 416944 419583 306385 328679 301846 294259 218391 223082 80649 80597 488780 479343 254098 248241 258001 261399 285178 292249 218831 217830 152769 148251 223524 227906 354408 393847 169264 177589 163460 156427 338924 330798 220010 217426 369126 374083 169026 173934 880819 923973 191056 188736 289597 285030 152131 146320 434328 431123 281982 285960 597.0062@1.0579334 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4480 1 1 1 1 1 1 1 1 1 1 1 1 1 2233 4173 1 1 1 1 1 1 1 1 1 7765 1 1 1 3575 1 1 1 1 1 1 1 1 1 1 C14 H N S2 15059 19489 16179 10683 11435 11549 5906 8576 7501 13648 13446 15505 15353 9629 16321 16659 13408 9689 12377 10744 16696 15781 8183 6217 9739 10819 14103 11774 6696 8137 10314 6332 6450 5585 6787 10779 6433 5629 7640 7107 10898 3558 4533 3990 7723 8873 8182 7037 6989 8998 2564 5843 4274 1 7539 6684 6394 7189 4110 7275 546.4203@1.0578921 198870 115313 45722 152838 66330 71418 102120 150712 55484 54800 136369 148931 93183 78043 115026 146581 67323 48174 1 31232 161227 125612 1 93775 81946 84252 58990 50936 57382 73047 68475 65930 64993 97275 147304 111575 55870 38019 74469 120653 125055 126207 50058 73930 57327 56959 74108 76012 246558 89496 36345 36307 89010 1 71060 69684 180250 186038 81462 119962 523.4216@1.060803 1 1 1 1 1 1 32526 33298 17387 1 1 1 21525 1 1 34729 1 1 6312 1 1 1 16787 1 25197 26639 1 1 1 1 21313 1 18852 1 1 1 1 1 1 1 36131 36172 18408 18057 35065 1 18006 18937 60334 62059 13374 1 27125 1 19979 1 1 1 28320 1 C16 H26 O3 S - 1.061936 110442 102135 88425 71972 104147 99351 67996 52684 77220 88684 83269 84741 97052 104788 62907 73933 112952 116228 1 31112 111779 114285 23060 218141 71108 38179 59048 58219 30753 32742 30926 34216 53318 44297 39775 42598 31841 40539 48723 49662 33728 30451 100896 106155 52429 51517 48101 50521 49592 49380 30867 44625 45586 35299 33094 34784 50707 48211 37325 47383 598.0393@1.0580268 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2173 1902 1 1 1 1 1 1 1 1 1 1 619.4642@1.0570979 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3705 1 1 1 1 1 1 1 1 1 1 1 2058 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5579 5565 1 1 1 1 4045 1 1 1 1 2962 499.3748@1.0558345 1 9779 1 1 1 1 1 4261 1 1 7546 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13269 1 1 1 1 1 1 1 7281 1 1 1 1 1 1 1 1 3018 1 504.9691@1.0512382 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7430 4935 1 1 1 1 7326 2895 1 1 1 1 1 1 1 1 1 1 455.3642@1.0598654 1 1 1 1 11176 1 1 1 1 1 10941 8684 6281 1 1 1 1 11292 1 1 11370 11258 7536 7709 1 1 6526 7074 1 8459 21195 1 5374 5774 10175 1 1 7506 1 1 10604 1 1 6972 1 16140 1 1 15040 15921 1 1 1 1 13433 12347 13328 13512 1 9791 C21 H51 Cl N10 O 266488 261173 217533 200129 87751 88569 171348 168478 127670 122805 227609 223753 1 157563 188328 186139 159903 162088 61540 44709 1 215462 122257 119201 139334 160746 106223 109468 159666 161625 212671 134365 115580 124735 177911 176169 159984 163290 98386 103874 242265 239335 94248 154259 187589 189148 101118 101832 298420 312172 127440 193208 239760 192260 187871 204984 271633 268221 166990 172811 964.655@1.0581899 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5312 6364 1 1 1 1 1 1 1 1 1 1 541.0151@1.059 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3057 1 1 1 1 1 1 1 1 1 1 C36 H52 N2 O2 15231 15245 10662 10692 7261 7211 12781 13134 7907 1 26082 11747 21130 20554 21116 16006 6033 6840 1 1 33588 15635 56565 1 10422 11333 7371 6592 6562 8053 1 1 7752 7653 29523 12858 1 1 17664 18090 13268 13659 6636 1 41559 14143 7880 19660 21714 22073 5859 1 9709 66190 1 7141 14356 13039 11629 11943 640.5461@1.0602757 1 1 1 1 4260 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3743 1 1 1 1 1 1 1 1 1 3961 3101 1 1 1 1 7781 6076 1 1 1 6576 8706 7724 1 1 1 1 1 1 1 1 1 1 438.232@1.058181 1 1 1 1 16960 14549 1 9019 1 1 1 1 9939 12225 1 1 3479 1 4141 1 1 1 14557 5612 1 8424 1 1 1 1 1 1 1 4444 1 1 17359 12509 15341 14224 1 1 21643 22413 1 1 14075 13549 41506 42709 1 1 1 1 1 1 1 1 1 1 446.8237@1.06 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2469 1 1 1 1 1 1 1 1 1 1 524.4279@1.0618368 1 1 1 1 1 1 1 1 1 1 1 1 32327 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 28936 1 1 1 1 1 1 1 1 53187 1 1 1 1 1 1 103843 108312 1 1 1 1 1 1 1 1 35860 1 C40 H61 N O 1 1 1 1 3154 1 8869 1 1 2949 1 1 1 2520 1 1 5641 1 1 1 4324 3823 1 1 3876 1 1 1 2455 1 4866 4602 1 1640 3017 2994 1 1 4171 1 1 5227 1 1 1 1 4799 1 1 11151 1 1 1 4525 4401 5533 7281 1 1 9938 554.423@1.066843 18968 28989 16531 11774 7254 8747 12884 1 1 1 1 11510 1 1 1 1 9684 1 1 1 1 1 1 1 1 13709 1 1 1 1 10957 1 6593 1 1 1 5569 1 1 1 1 1 1 1 1 26846 1 1 28478 32381 1 1 1 1 1 11051 1 1 1 10409 283.9981@1.0426852 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10126 11496 1 1 1 1 1 1 1 1 1 3908 594.7725@1.0610638 1 1 1 13853 1 1 1 6276 1 1 1 1 3441 1 12457 1 4342 4496 1 1 1 8100 1 1 1 1 1 1 1 6902 1 1 4575 5038 1 1 1 1 1 1511 1 1 1 1 18166 1 1 1 1 12224 1 1 1 17247 4823 3330 1 1 1 1 C32 H65 Cl N6 O S 17133 35988 22573 23529 21998 26242 46468 41487 19982 21450 29215 28271 23089 22835 42788 41346 28618 26377 5170 7420 32507 28092 13402 15743 24020 21006 1 10417 24276 24939 27676 26410 12397 13154 24080 25659 17328 18141 29280 32163 22983 23781 4086 1 64213 68889 30660 27321 25671 28835 11177 13095 35498 32367 22657 27346 34649 32187 28597 26619 458.3179@1.064811 1 1 1 1 1 1 1 2745 6681 1 1 1671 1 1 1 1 5845 1 1 1 1 1 3509 1 1 1 1 1 1 1 4061 3356 1 1 1 1 1 1 1 1 6028 7244 1 1 4631 6134 1 1 5864 7362 1 1 1 1 3697 1 1 1 1 1 144.9564@1.0670311 1 1 3260 1 5987 1 1 1 1 1 1 4533 1 1 1 3685 4693 1 1 1 1 6580 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5393 1 1 1 1 1 3188 1 1 1 1 1 1 1 1 1 1 C19 H17 Cl3 N4 O3 5083 2877 14242 13230 72812 74082 1 1 27404 28815 1 1 1 1 14686 14946 1 1 4109 9331 15330 15888 41346 41749 13371 13631 28979 30528 28055 27078 2040 1 11447 14668 1 1 7161 3622 17591 18433 3548 2510 1 1 14061 5434 18144 19355 34194 35889 15629 5745 9550 9471 2154 1 1 1 16215 15705 528.9733@1.0381125 1 1 1 1 10937 8749 7748 8151 1 1 1 1 1 1 1 1 8486 12275 1 1 1 10186 1 1 9144 12526 1 1 1 1 1 1 1 1 15285 15666 1 1 13781 10177 10722 10049 13922 17512 6718 1 11240 9180 4407 4403 6630 1 7033 12445 1 1 1 1 1 1 142.9429@1.063114 94500 78827 89376 29053 86163 74789 62281 75122 67266 68953 72822 34370 70506 77538 20324 66824 35010 60098 42670 54260 86454 82753 41726 35701 44903 22011 49350 53364 41755 37477 51966 43199 48312 46005 71484 10855 30924 35435 31453 49611 11738 31134 29112 56508 52292 42938 48117 53149 5142 46142 19671 32180 9069 39136 22837 38247 56809 42093 22370 38630 320.9776@1.0624263 1 1 1 1 2598 2497 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1770 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2309 2300 1 1 1 1 1 1 1 1 1 1 593.8433@1.0588756 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2482 1 1 1 1 1 1 1 1 1 1 318.9811@1.0622065 1 1 1 1 2570 2405 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1771 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2078 1964 1 1 1 1 1 1 1 1 1 1 506.9743@1.0486312 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3928 1 1 1 1 1 1 1 1 6565 1 1 1 1 1 1 1 1 1 1 C22 H11 Cl2 N3 O9 10231 7802 5909 6806 1 1 1 1 2053 1947 9007 8818 6807 9994 6729 6509 1 1 6998 1 10574 1 7748 4925 1 1 1 1 10677 10278 6069 8295 11096 9881 1 1 10639 9012 1 1 1 1 1 1 1 4667 1 1 33286 29638 1 9052 1 1 8296 2272 4282 4253 2619 3016 2-Hydroxyimipramine glucuronide 1 1 1 1 1 1 17256 17210 10593 9415 1 19673 16724 14267 1 1 11805 1 1 1 1 1 22555 20692 17519 13114 1 1 13266 8233 1 1 1 1 11472 14194 10721 13810 1 1 11476 1 12707 12095 1 1 1 1 1 36527 1 1 9205 1 1 1 1 10233 1 1 62.9961@1.0213473 244136 9379 3377 3076 1 13120 200562 1 1 1 9995 7429 184884 1 5703 4395 311885 1 1 4158 13886 3434 174669 9399 7674 23035 1 1 2738 1 1 5928 7380 1 4244 6033 5122 1 1 1 1 7054 3988 1 5126 13516 2829 1 6374 7632 127130 1 7354 1663 1 1 72426 7755 3977 1 584.4652@1.0524311 1 9991 1 1 1 6300 4266 1 4093 2446 1 1 1 1 1 1 3022 1 1 4564 1 1 1 1 1 1 4229 3031 1 1 4869 2571 1 1 1 1 6225 5166 1 1 1 1 1 1 1 1 1 1 1 7883 1 1 1 1 1 1 1 1 1 1 C32 H52 S 554015 555270 495046 454899 252251 270048 429897 455498 412041 433645 499903 511106 447464 454323 458005 450609 501171 494851 109602 107305 592635 640406 329380 383648 399650 427551 314714 318736 472404 480716 397733 400201 344624 347639 524767 476029 254919 229110 253139 246751 622882 702160 1 281235 473601 436464 260001 232028 681581 608517 401777 434422 734719 676639 415899 403152 596639 588742 490020 459489 592.9811@1.0638262 1 1 1 12043 1 1 9768 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13271 1 1 1 1 5652 1 1 1 1 1 1 1 1 1 1 C22 H41 Cl O 1 7058 1 1 10116 8968 1 5870 4405 4951 1 7710 3485 1 11383 1 1 5725 1 3935 2888 4489 1 1 1 1 3786 8147 7090 1 1 3049 2525 4034 1 1 2795 4203 1 6622 1 1 1 1 1 1 5527 7189 6379 238526 1 1 1 3058 1 1 1 1 1 1 80.9648@1.0608411 12792 11926 9128 6707 1 6543 1 6846 10176 9661 10197 8432 15434 14704 9195 11430 1 10749 6233 7295 9358 9957 7213 5103 2840 6041 1 2920 4506 4682 1 1 18551 3171 5144 8728 3592 3620 4825 1 5062 5964 3343 2336 15758 13571 2650 5523 9752 10468 1 1 6615 1984 1 4716 8127 5466 4700 6113 6alpha-Hydroxycastasterone 402260 398685 187708 370564 139524 1 1 348171 282617 291949 410425 419281 308486 304259 1 1 277439 315921 1 1 439690 423123 238154 193509 273673 288740 212838 218557 250634 247750 306430 311467 178838 160511 382308 400502 175000 1 183214 1 501823 422763 118533 192620 1 350166 185232 187315 513455 451552 1 1 422987 419479 314147 316701 497171 457826 1 315313 232.0055@1.0476652 5455 1 4140 1 1 1 1 1 1 1 1 1 1 1 2909 1 1 1 1 1 1 1 1 1 1 1 6389 6557 1 1 1 1 6760 6841 4662 4814 1 1 2760 2837 1 1 1 1 3985 3466 1 3130 5020 5524 1 1 3437 1 1 1 1 1 3590 3289 436.3493@1.047969 221007 41337 83631 1 1 162115 41421 35624 18861 1 158245 1 167554 19444 34893 1 40673 1 1 1 162990 33286 12388 15373 20348 37247 1 14351 17784 100492 1 1 1 1 1 1 1 1 1 196119 69665 1 1 1 1 41905 1 215308 425059 491340 1 1 208905 37834 1 60543 37169 79979 22526 32430 (5E,10E)-19-(3-carboxylpropyl)vitamin D3 / (5E,10E)-19-(3-carboxylpropyl)cholecalciferol 1 55167 47176 1 1 1 547625 550749 47316 46841 41160 51542 369983 276301 700077 710181 1 26084 1 14261 51064 65212 1 1 447359 469026 1 32149 33740 32901 1 30601 34740 34748 53308 53963 23227 21973 30407 31168 1 1 1 1 583716 389764 30582 32546 959571 976765 1 33047 46183 44794 1 1 70428 69553 513233 396356 sodium chlorovulone III 1 1 2872 1 1 1 4748 4875 1 5880 1 4255 1 1 4976 5398 1 1 9584 7269 1 1 1 1 6326 1 10230 11864 1 1 1 1 1 1 1 6301 1 1 1 1 1 1 8365 8422 1 1951 1 1 1 7008 7480 1 5270 5890 1 1 1 1 1 5418 590.4519@1.0650175 93251 84387 126654 122332 54491 54422 130311 144367 63961 63403 80389 78965 56294 252997 139090 134302 67625 67831 15750 23615 117306 124132 58996 58124 85482 89809 30100 33902 51860 52888 65308 1 52539 51976 1 88173 145950 37755 64632 67696 103506 82443 1 26950 172505 169132 67323 67587 152259 155416 38732 39167 107380 105151 54117 52833 117083 118385 99560 103010 592.4673@1.0667499 281273 284150 649207 590284 205374 211898 532825 529931 210946 211697 314217 313126 193336 1 549034 531832 233937 236427 58859 1 452195 445048 205985 204792 345620 358148 63531 66697 180484 172374 225152 214173 195316 193225 441716 456274 5183 116689 248344 255448 245692 257252 99269 98659 568904 586097 248123 256043 574919 584358 135826 131702 410149 389436 227873 225636 490770 490862 459904 470264 3beta,7beta-Dihydroxy-5beta-cholestan-26-oic acid 59355 57248 50930 76542 1 53764 42876 51612 45738 63920 123803 67634 77559 36429 60613 67550 48444 1 1 1 127242 123323 1 1 101937 49276 39823 25811 88932 89082 206809 1 1 1 74739 93822 1 30159 1 1 59017 51466 43166 1 138624 292157 1 1 1 145940 64676 65355 63437 256946 1 1 59757 56651 21125 215780 361.1837@1.0646075 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3048 2958 1 1 1 1 1 1 1 1 1 1 C18 H38 N6 O2 6469 6656 9852 8359 5876 6300 6109 5840 5061 2273 7230 8247 4255 3751 10883 13696 7483 44005 1 1 6042 5818 3715 3659 4397 4797 4358 5203 1 4011 4168 4835 4575 5070 3380 3423 4252 4324 5846 6300 5686 7211 5016 1 18128 19164 5430 6378 7721 7284 4285 5131 3479 4824 4707 4799 6961 1 5789 6948 C28 H56 N6 O4 835781 822592 494525 430479 227809 227776 1 1 1 184272 530399 533171 367706 355682 310232 1 310515 325575 1 1 632811 628484 1 1 1 1 117236 1 1 318124 377394 383239 351624 347303 475257 1 1 122183 155793 1 756522 1 1 198316 481267 473991 1 1 712113 673740 1 1 661231 659783 399962 397189 757395 743731 1 1 6-Hydroxynicotinic acid 16781 15658 22368 20415 25475 21916 20366 21283 34133 35896 30038 29321 26423 25001 25614 26940 21399 21368 33097 34066 22969 21804 1 1 28154 27717 34129 33388 30409 31140 26918 26163 24982 24083 27922 27293 26759 28079 22083 22412 42198 42601 36389 35731 33639 27593 22384 26892 23423 22123 34336 37479 28064 29300 26970 27043 25620 26168 29512 31453 C10 H22 N6 6299 6082 4419 4141 1 3150 3600 1 3269 2679 7004 6004 4495 4023 1 1 4840 5175 9998 10039 1 1 1 1 1 1 3921 4217 1 2705 3130 3285 4467 4230 1 1 1 3326 56268 7297 2415 1 7131 6590 3782 3246 53028 28072 4621 4561 1 1 1 1 3592 3844 1 1 1 1 362.175@1.0467631 1 1 1 6576 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6013 4926 1 1 1 1 46701 42803 1 1 7324 6780 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14461 14754 1 1 1 1 1 1 1 1 1 1 474.6863@1.0571175 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1710 3566 1 1 1 1 1 1 1 1 1 1 (24R)-1alpha,24,25-trihydroxyvitamin D2 / (24R)-1alpha,24,25-trihydroxyergocalciferol 59423 56022 47483 46007 25959 24582 45149 42464 54275 54610 59792 57439 41326 41579 53777 52872 29097 29912 18108 20021 63171 56976 53508 51299 45560 46681 42005 42644 41198 39351 43547 28315 45311 39768 57501 57343 37520 30248 28401 29953 61680 61462 41652 40252 59130 60640 28395 30489 146258 148923 35912 34047 34835 36038 22369 28826 70521 62494 44856 45369 456.3576@1.0705832 69730 1 20405 56923 1 1 1 24303 1 1 1 1 1 1 1 8009 49811 24809 1 1 1 1 13320 55054 1 1 1 1 1 1 15205 50865 10856 1 1 1 1 1 1 1 1 1 1 1 1 33299 1 1 22597 22149 1 1 1 1 48516 46460 1 1 1 1 C25 H53 Cl N4 O3 176225 207401 188481 173337 69558 70569 154799 163275 121172 125342 203073 204883 1 1 185194 183123 120327 120962 44105 43845 24681 199378 113219 110662 146463 152368 117606 121328 132893 119682 94406 103630 113197 109815 179208 192219 87065 87406 94139 76702 206037 203633 97432 99590 171329 140447 89145 94328 258644 302408 110414 112972 174355 169916 108073 107452 246673 245683 122990 155251 646.4212@1.0588007 1 1 1 1 1 1 4852 7587 1 1 2823 1 1 1 10695 1 1 1 1 1 1 16900 1 1 1 1 1 1 1 1 1727 2010 1 1 4924 1 1 1 1 1 3826 2652 13706 15379 1928 1 1 1 1 31242 1 1 1 1 9101 1 1 1763 5233 7513 446.2045@1.0621973 10541 1 1 1 3138 1 6663 11576 1 1 1 1 1 1 1 1 1 1 1 1 10990 1 18091 17731 1 6107 1 1 1 1 1 1 1 1 14276 19132 14395 13223 1 1 13404 6122 1 1 1 1 5667 1 44521 42412 1 1 1 1 1 1 1 1 1 1 983.994@1.0443022 1 13329 1 126270 1 1 6740 18739 213406 12798 15047 109948 1 1 123888 1 22593 1 1 1 28361 30923 1 1 1 1 16467 1 1 11864 622158 1 23199 1 321159 1 1 1 1 1 18528 1 8526 27140 1 21342 1 1 1 16124 1 1 27706 8537 9646 1 18353 1 1 1 126.0314@1.0629789 1 1 1 1 8660 7762 1 1 2432 5057 1 1 1 1 5657 5475 1 1 1 1 1 1 2154 3235 1 1 5338 4796 4549 3718 1 1 1 1 1 1 1 1 1 2458 1 1 1 1 1 1 1 1 1 2082 2598 1 1 1 1 1 1 1 3145 3017 586.4209@1.0711912 27145 19653 1 1 1 1 5754 5870 1 1 16991 1 1 1 4991 1 1 1 1 1 4894 5974 1 1 5607 24699 1 1 1 1 1 1 1 1 3064 27815 1 1 1 1 1 27197 1 1 1 12388 1 2646 1 37131 1 1 4485 2753 1 3695 6685 1 1 5075 N- (2-AMINOETHYL)-4-CHLOROBENZAMIDE (RO-16-6491) 6309 5080 3285 3095 3511 4303 1 1 3349 3526 5894 5854 6070 6438 4339 4663 1 1 2717 3174 7401 6851 2657 1 1 1 4206 4419 1 1 1 2284 8988 8623 7102 6045 1 1 3038 3103 4275 3818 4781 4769 5460 5178 3139 2652 9187 9501 1 2182 3717 3874 1 2320 2968 3255 4950 4478 936.6649@1.0739665 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30052 1 1 1 1 1 1 1 1 1 1 Trihydroxycoprostanoic acid 282933 248679 66022 258535 103727 83178 1 260778 234353 232574 301446 302514 57487 196980 15775 36875 39399 47327 1 57704 308414 319990 184111 183515 215886 226732 32264 38323 203231 209850 172454 171644 145439 136762 275062 335202 46641 30575 139657 142945 317073 294306 1 173219 54154 226799 138823 140501 373163 385660 177392 172575 196491 251906 164597 176083 323059 128851 18568 229284 C18 H30 O3 S 336704 342247 232116 251443 208906 221869 124985 209660 1 1 314364 315840 251064 300222 314367 309181 100277 326879 116091 114215 277944 333758 92727 1 1 139248 1 1 1 1 1 86834 125306 131924 164777 163891 102867 96153 142278 140939 143985 135538 75362 88812 198118 150328 144362 148938 207552 224181 126519 123755 146265 135353 90712 94080 189989 178247 1 145336 7-hydroxy Tetranor Iloprost 139415 136104 95365 87363 98440 99731 156542 154860 116197 119626 100100 101910 120955 120219 84223 84713 193507 195714 552916 552648 68010 69312 97176 102679 71718 74279 83126 87175 93436 93705 78377 77811 131291 132956 110029 116781 117838 121017 104192 105642 136762 136615 87555 97801 188052 180871 104174 106012 204567 210647 132067 130364 94262 94200 79584 78728 109221 110913 104579 105623 920.666@1.0671499 19174 10703 1 17054 1 16839 1 8844 1 1 1 20252 1 21097 1 1 17689 18395 1 1 1 1 11235 9289 20491 11884 1 1 11278 9489 13607 8977 9154 8653 10903 9886 1 1 11458 9338 10277 1 1 1 1 1 12007 12115 12347 10823 1 1 1 1 11687 11340 17737 19112 1 1 C16 H40 N14 O2 22170 12451 13081 1 1 1 1 10194 1 1 10645 15290 46079 11951 19500 1 1 1 1 1 121760 1 79312 64768 9342 12542 1 1 1 1 1 1 1 4982 28740 13367 1 4682 9710 1 12059 1 1 8309 1 96795 1 1 107568 201247 1 1 1 1 1 31546 24070 73830 13459 9669 564.4368@1.0745287 1 1 1 102858 1 50197 1 11174 50866 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5298 1 1 1 1 1 1 1 1 1 1 1 1 46277 1 1 1 1 1 1 1 41196 23904 331284 1 1 1 1 1 1 1 48698 1 81765 239.0545@1.0689182 1 2639 6553 6828 9807 9989 1 1 3174 3370 1 1 1 1 4492 4690 1 1 1 1 1 1 5294 6056 1 1 8992 9164 5552 5310 1 2250 3288 1 1 1 1 1 5657 8685 1 1 1 1 4709 4312 5918 8079 4870 5441 5518 5796 4198 3842 2802 1 1 1 4432 4658 262.0563@1.0705918 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1219 1 1 1 1 1 1 1 1 1 1 468.9328@1.069 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2273 1 1 1 1 1 1 1 1 1 1 430.1674@1.0866784 1 2137 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14376 15635 1 1 16213 15137 13539 5520 1 1 1 1 16984 17968 26142 26735 45767 53981 25739 27531 3672 1 1 1 1 1 1 1 1 1 71990 73937 1 1 18532 17906 17640 5049 1 1 1 1 3beta,4beta-Dihydroxy-5beta-cholan-24-oic Acid 344405 324132 171062 277582 37997 43918 221006 235335 241862 261805 295053 296998 299682 310930 271570 280695 270824 287448 34557 32136 342640 340577 230198 199147 177407 177368 315551 297512 200119 166646 186851 175545 270537 275091 286371 295072 190399 202095 51476 55956 238254 226558 88310 91601 450838 418153 54723 52935 513963 554112 195808 175080 219424 208773 169464 187607 334237 327657 206978 204264 914.6398@1.0685644 13117 1 1 1 1 9220 1 3368 1 1 1 8741 1 10900 1 1 9838 14027 1 1 6228 1 8465 8095 11897 9138 1 1 7855 7119 7861 7613 4878 7771 11250 10537 6047 1 8219 8228 9183 9506 1 1 1 1 8312 8611 11883 13152 5086 1 1 10695 8000 1 12838 11486 1 1 632.4394@1.076658 1 1 1 1 1 6259 24475 1 1 2414 1 12177 3858 1 1 1 7974 9434 1 1 1 1 1 1 1 3391 1 1 1 1 1 1 2295 1 1 24309 1 1 8824 3525 1 1 1 5115 1 1 6558 7425 1 20778 1 1 1 1 11165 1 1 1 1 1 Quassin 25992 2239 1 1 2078 1 1 1 1 33245 1 2157 27700 25999 44374 44173 1 1 1 1 1 1 1 1 1 47218 114805 130120 1 1 1 7692 56204 56699 1 1 1 1 23639 28717 1 1 1 1 1 1 1 30345 122830 88701 1 1 45647 44196 1 1 1 1 1 31423 540.8554@1.071 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2184 1 1 1 1 1 1 1 1 1 1 664.4532@1.0737749 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6272 1 1 1 1 1 1 1 5857 12295 1 1 1 1 1 1 1 1 1 1 906.654@1.0694108 1 1 1 1 1 13839 27391 29472 19751 6928 2177 19232 1 1 1 1 1 25804 1 1 1 1 1 9731 1 12206 1 1 1 1 1 1 1 1 10687 13268 1 1 1 1 13650 10482 1 1 1 1 1 1 1 12130 1 1 1 1 1 1 15788 9806 1 1 C26 H44 O S 166159 162220 132307 126694 159523 164381 141075 144790 150168 154260 154149 131198 161877 171772 181345 181408 134487 139348 128619 129368 189864 185995 198772 203326 122380 120084 134554 145660 124719 126623 141243 145660 158654 157205 144793 145193 147277 145518 186735 204921 124617 126099 208519 205815 200398 201547 199513 196567 255549 252439 140851 142017 141512 137255 146884 121507 127890 162068 146315 144200 561.2679@1.0665894 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23873 10082 1 1 1 1 1 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 1 1 1 1 1 1 1 1 13S-hydroxy-9E,11Z-octadecadienoic acid 42060 59386 21865 21323 1 28348 17220 17445 15699 14362 19091 44201 18755 16121 18388 17955 26808 35154 10001 126309 50398 34971 10098 9860 24877 1 1 1 12207 1 36259 58874 13868 14984 17229 20307 1 18760 24004 23105 85422 35114 1 1 18334 23585 23295 31582 54176 44766 12176 51086 11892 1 11816 11544 11304 9062 12143 13568 C21 H38 N2 O S 130700 126881 102160 98595 1 1 100510 104089 135532 136470 146018 142759 90814 91431 119635 115484 79653 1 48099 38970 144645 144560 91748 90198 102314 103228 1 1 84418 83360 77290 69570 83395 80118 140221 144591 71191 77628 1 1 143613 142467 1 1 152440 148288 1 1 247568 250362 74125 72299 101211 88423 71536 70968 120272 125101 82818 87223 413.326@1.0792749 1 6905 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5311 1 1 1 1 1 1 1 1 1 1 465.0343@1.0669991 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2170 1 1 1 1 2773 2645 1 1 1 1 1 1 1 1 1 1 394.0544@1.0741012 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7041 7709 1 1 1 1 1 1 1 1 1 1 224.1755@1.0681192 1 1 1 1 1 1 1 1 1 1 6753 6861 1 1 1 1 6420 6282 134256 137431 3753 1 1 1 1 1 1 1 1 5830 1 1 1 1 1 3445 1 1 1 1 1 1 1 1 1 1 1 1 4730 4697 3751 1 1 1 1 2181 6087 5737 1 1 236.1452@1.0763532 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6208 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8831 8284 1 1 1 1 20330 1 1 1 1 1 628.419@1.0773553 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4590 1 1 1 1 1 1 1 1 3283 1 153.0204@1.073 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5690 1 1 1 1 1 1 1 1 1 1 630.4253@1.075951 1 1 1 1 1 1 1 1 8174 1 1 1 4585 12098 1 1 5151 1 1 1 1 1 1 1 13051 3600 1 1 4132 1 1 1 1 1 7994 1 1 1 1 2616 1 9714 1 1 1 1 1885 1 1 7209 1 1 1 1 1 1 1 1 1 1 C22 H53 N21 23934 22223 1 1 1 1 31650 32433 12685 13169 1 1 13145 13640 1 26389 19764 19629 1 1 23833 23116 1 1 18014 1 6182 1 14615 14155 20302 20706 1 1 18474 18279 1 1 14557 14310 1 24833 1 1 56733 1 13461 14551 1 27322 11723 12242 32611 31218 1 1 33632 33020 21635 1 348.2933@1.076097 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2777 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1878 1 1 1 1 2719 1 1 1 1 2240 1 1 1 5770 1 1 1 1 1 1 2761 1 3116 1 25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)ether 33607 27565 28320 24731 1 1 26097 27643 23686 25411 1 1 371869 250105 30560 35766 17544 17525 1 1 539364 189123 21592 93092 22830 1 19311 21213 1 20297 16674 17956 1 18006 1 1 15122 15462 16420 19508 155099 188855 1 17174 26028 27120 16234 18032 75290 41492 1 1 22564 14881 18984 18615 32897 29522 21310 24146 461.0242@1.0631065 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1764 1 1 4974 4981 4302 4297 9293 8291 8717 1 1 1 11874 10181 1 1 1 1 1 1 1 1 1 1 C21 H11 Cl 14819 15288 38079 46230 12001 12773 12840 13892 17809 15713 36893 35141 16044 17736 15485 16824 9928 9544 13394 14019 26300 20290 19535 22893 6835 11097 5813 5582 7205 7528 7549 6930 10312 8444 10110 9752 40109 41984 1 1 11299 12069 1 12991 8936 6127 1 1 9117 9536 4328 4068 6151 5250 6434 6889 6545 5617 6447 1 C25 H51 Cl N4 O3 119152 152937 106236 128142 52923 53850 129087 129478 109994 113408 150262 156192 1 1 159857 156496 76631 79182 38525 37790 1 1 89297 1 117006 116864 92850 96512 112900 107925 78326 77340 88700 89514 151299 98012 67034 68961 76695 77463 1 1 83648 81565 131518 130509 74220 79598 1 216000 82506 93434 132447 54025 78828 40544 186920 184139 114197 121427 430.2887@1.0657855 1 2230 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4253 4005 1 1 1 1 1 1 2841 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1369 1 1 6277 1 1 1 1 2885 4115 1 1 1 1 C36 H69 Cl3 158289 156950 317476 114821 16861 16368 209564 208568 95867 95910 30398 29672 92726 92296 5411 171859 119459 123763 1 1 158928 158235 17663 1 120789 171927 36877 37388 94196 93738 129529 74909 38955 1 5247 1 1 1 93267 1 47717 161394 19001 13548 332370 1 4152 97872 254358 201841 93541 89623 197870 187433 78728 78549 206956 206644 142113 85521 541.0661@1.0722742 2511 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3258 1 1 1 1 1 1 1 1 1 1 592.8725@1.063987 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1620 1 1 1 1 1 1 1 1 1 1 604.4162@1.0803491 1 18909 19872 1 5661 8380 1 1 11108 10897 1 14514 1 1 1 1 1 15743 1 1 1 1 1 1 10569 11492 3967 4798 9353 10254 13307 1 5586 1 1 4457 1 1 1 1 19422 1 1 1 1 1 9964 1 18979 19502 1 6278 1 1 12902 14672 1 1 1 1 483.0278@1.075 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 52673 1 1 1 1 1 1 1 1 1 1 402.3374@1.0742377 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1318 1 1 6752 6552 1 1 1 1 1 1 1 1 1 1 652.9924@1.0747375 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7022 1 1 1 1 1 1 1 1 1 1 442.0855@1.076 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1833 1 1 1 1 1 1 1 1 1 1 414.3223@1.080337 1 1 1 1 9699 11775 1 1 1 1 1 1 8432 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5531 1 1 1 1 1 1 1 1 1 15392 1 240443 15539 1 1 1 1 24161 23414 1 1 1 1 1 1 1 1 15596 1 615.4919@1.0766013 1 1 1 1 1 3553 1 5891 1 2020 4168 1 1 1 1 1 1 3113 1 1 1 1 1 1 4169 1 1 1 1 3283 1 1 1 1 2382 2509 1 1 1 1 1 1 1 1 1 1 1 1 1 4156 1 1 1 1 1 1 1 1 4507 1 470.2054@1.0755602 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7997 7561 3777 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3992 12786 1 1 1 1 1 1 1 1 1 1 378.2737@1.0853252 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 36444 1 1 1 1 1 57493 1 1 1 1 1 1 1 1 1 1 C38 H65 Cl N4 70239 63609 1 90540 1 1 77464 73753 30469 32242 1 1 34075 38049 1 53945 43805 43943 1 1 56432 62473 1 1 45587 1 12477 14506 37136 39464 50607 51911 1 1 35450 39273 1 1 38597 39468 1 67874 1 1 117064 1 42094 40928 5402 59781 32015 30191 77421 73457 54576 53011 77241 83325 47172 1 788.5427@1.0811521 6210 1 1 1 1 1 19851 1 1 10451 1 1 8452 1 1 1 1 1 1 1 1 10482 1 1 1 1 1 1 1 1 1 9845 1 1 1 1 1 1 1 1 1 1 1 1 1 10480 1 1 1 5991 1 1 1 1 1 1 1 1 1 1 860.5969@1.080924 12824 1 1 1 1 11100 1 1 1 1 1 4124 17802 1 1 15311 1 1 8330 8025 1 12101 1 1 1 1 1 1 1 1 1 1 1 1 1 8502 1 1 1 1 1 1 1 1 1 1 1 1 1 9723 7968 1 1 1 1 10853 1 17371 1 1 618.3459@1.0754571 35086 34903 28201 27058 1 1 45914 42384 24784 24491 1 35353 29197 28506 28923 27493 32457 27992 51171 21064 1 35556 209723 206032 1 43315 44595 1 1 1 1 29632 1 25713 1 37934 36967 37604 25725 24797 51394 48356 17788 1 13049 1 27018 1 1 50007 21298 21604 1 30647 30604 28994 1 17083 22988 90287 C29 H57 N O S3 6372 6612 7453 8337 4037 3193 1 1 1 5500 1 8245 6213 6370 1 6953 6852 1 1 1 8165 9795 1 4170 6485 4882 1 1 5186 3670 3642 4067 4668 4316 6557 1 3538 2958 3632 2448 1 2597 1 1 1 1 1 1 4979 5664 5916 6626 7141 1 4146 5749 1 1 1 1 609.043@1.0732436 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3902 1 1 1 1 6419 7063 5811 5739 1 1 1 1 13339 5251 1 1 1 1 1 1 1 1 1 1 443.3633@1.0854472 1 9968 1 9526 1 2921 8885 8797 7131 1 1 1 1 7290 8145 8113 1 1 1 1 1 1 1 1 1 7553 1 1 1 1 1 1 1 5627 1 8816 6674 1 1 1 12051 1 1 1 11408 1 1 5488 1 11599 1 1 1 1 1 1 12282 12374 1 1 508.3736@1.0921805 1 1 31325 1 1 1 1 1 63901 1 1 1 19695 67795 1 1 1 1 1 1 1 54988 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16322 1 1 1 1 1 1 54539 1 1 1 1 70767 64181 1 1 62261 35832 1 1 1 123064 1 1 834.5807@1.0882049 6443 26794 4350 10920 1 1 1 1 7447 1 10412 14489 15211 18223 30385 1 1 1 1 1 9045 21483 1 1 1 1 1 1 1 1 13171 8273 1 4036 10748 1 1 1 1 1 14040 1 1 1 1 1 1 1 14886 6170 1 13190 4838 12002 1 3805 16626 20632 1 1 C27 H60 Cl2 N6 666971 627129 525621 447511 255357 254999 820570 816822 601423 335400 519827 527102 367327 363261 764571 1172730 355716 358835 1 1 717652 711123 578725 329934 471165 827723 1 169328 995721 517363 356026 357086 309877 307965 559151 1051823 201993 212555 254522 240728 859176 1589294 284561 327257 432057 340942 238627 243059 646915 603520 289659 522591 824111 818270 328712 362307 720980 624070 774036 835631 1alpha,25-dihydroxy-2beta-butoxyvitamin D3 / 1alpha,25-dihydroxy-2beta-butoxycholecalciferol 84457 85436 67808 67195 35987 36381 69899 62488 47698 55346 67427 68277 50087 48302 93550 85020 42573 45291 18533 19248 84549 90101 51549 51788 58938 63746 41740 43008 52429 51909 53880 58028 40480 41752 73503 73031 37212 40458 133468 133674 98530 93313 45514 48276 217888 224673 129473 37496 107619 110529 45297 48918 73238 70700 57861 57040 92381 11846 70418 62052 138.0006@1.0813134 9879 10129 1 1 1 1 1 1 3328 3663 1 1 1 1 2744 1 1 2190 4244 1 3317 2937 1 1 1 1 1 1 1 1 1 1 6907 6802 2776 1 1 1 2744 2616 1 1 2164 2461 2604 2539 2952 3056 3088 2778 1 1 1 1 1 1 1 1 1 1824 924.6148@1.0828116 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15630 15768 1 1 1 1 1 1 1 1 1 1 12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid 42299 40581 67931 43851 1 1 30902 30816 36482 42669 41328 48339 37202 38196 51551 56542 29141 27972 1 12006 36576 37117 44299 44091 39194 39695 1 1 35646 34575 37897 33101 36651 36299 47872 52276 24191 23472 22916 24916 61967 64653 45338 1 84313 66158 23770 24491 106052 89562 37476 1 35463 1 24839 34076 81297 57972 40452 43850 C34 H56 O S 389620 378054 236743 221077 93228 100664 224599 221908 153833 159359 357012 353612 203231 212794 183925 179424 204558 196827 1 35620 262609 267992 167903 165817 211162 217012 121081 124667 182978 180229 314639 319754 137728 136981 183256 185036 139189 145684 96555 98805 428795 426116 170044 168569 260921 260707 95347 96598 320535 330424 218272 207237 467214 465986 319121 322047 369786 372396 191983 202695 611.0438@1.081 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5543 1 1 1 1 1 1 1 1 1 1 538.7045@1.0835804 4409 5043 1 3223 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3311 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3658 1 1 1 1 1160 1 1 1 1 1 638.4578@1.085733 1 1 17654 11966 3067 3734 25235 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8280 1 1 1 5213 1 13557 1 1 1 1 5244 1 19364 1 1 1 1 1 1 23053 11481 1 1 1 11277 1 1 4837 1 3830 7131 143.9501@1.0751702 7409 10543 8823 8638 8329 7179 1 6599 8408 6415 1 9285 1 1 3303 3872 3015 5939 1 1 4938 6410 1 1 1 1 4505 7159 1 1 1 1 4002 4645 6249 2667 1 1 1 4946 1 1 5368 7233 7124 4271 4304 6636 8030 8507 1 1 1 1 2242 1 1 3275 1 1 C35 H70 Cl2 O4 60966 58140 69693 1 25969 1 62003 71130 1 32002 36792 46103 29852 28889 51153 52489 41504 1 1 1 46028 48422 5374 32535 34644 35582 1 17569 37719 30921 11673 53982 27770 27852 53668 49075 21334 1 28692 1 62471 65976 31845 31564 1 16564 29381 1 65112 69744 32813 37180 71263 65780 49629 55923 57311 72207 30641 1 C5 H3 N3 O2 S3 29528 25305 19351 24145 13104 20292 12272 13789 20071 11494 21362 18108 17218 21541 1 23528 23243 22327 16916 16487 21502 25656 9042 14575 17313 18612 12949 20944 11136 10426 1 13032 11534 11254 6561 15334 9323 9392 13914 16202 14779 13207 24398 24485 16863 13110 11674 12799 10586 18913 9159 1 12342 13198 10740 11649 17768 17061 9053 11908 C13 H22 O4 1 26308 29477 28263 42572 43655 23667 23333 18596 19537 28007 27579 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208806 209177 155798 153454 297099 290671 247587 1 248557 247873 157069 158905 452.2102@1.0935297 1 1 1 1 2792 1 1 1 1 1 1 1 1 2627 1 1 1 1 1 1 1 1 2683 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1756 1 1 1 1 1 1 1 1 1 3519 3677 1 1 1 1 1 1 1 1 1 1 792.5433@1.0919439 27016 2504 2909 1 1 1 1 3191 7185 19092 14222 1 8666 1 22253 1 9143 10925 1 1 14267 16020 1 1 7384 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9552 1 1 1 1 12109 13333 16147 9470 1 1 1 1 2519 1 1 1 836.581@1.0951086 10276 3133 20641 3181 1 1 13982 1 19107 18282 19288 2515 1 1 1 1 20170 19015 1 1 9289 3349 1 11781 1 13259 1 1 12010 8801 1 1 1 10758 1 4382 1 1 1 1 1 19484 1 1 15809 4460 1 1 1 12207 1 1 13316 1 1 8706 1 1 1 14523 780.538@1.0974865 6298 3351 2353 1 1 1 1 1 14770 12439 15471 1 10032 11416 3291 18259 3309 17346 1 1 7969 3205 1 1 13995 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14195 1 1 1 1 1 1 1 1 11212 1 1 1 1 1 1 1 13595 1 1 222.9622@1.0928248 3474 3983 4440 4632 6656 6265 5814 12936 9640 10306 6457 6808 28575 27949 6429 6380 13018 6709 8047 17026 6951 8143 16130 15711 33746 33053 57191 59347 21306 23025 5076 5351 7306 14641 27953 27823 3047 3740 15985 17559 7452 15138 16134 16739 25680 25371 16891 17569 31184 29610 26412 26728 19501 19630 5317 5750 40839 39398 39514 41566 (24R)-1alpha,24,25,26-tetrahydroxyvitamin D2 / (24R)-1alpha,24,25,26-tetrahydroxyergocalciferol 13088 22144 84189 18234 1 10638 1 83911 1 1 129132 19186 12485 72740 20966 16994 17260 10477 104491 1598 13620 98047 12939 9843 85053 107161 1 1 16326 10956 8687 1 12335 69218 20235 18699 1 11587 9576 7235 25029 1 1 1 13724 16604 6266 8577 22721 18364 11186 7822 11183 12964 1 9225 21620 95818 15341 99453 C19 H39 Cl O S 17795 17734 14041 1 17632 16005 15650 16398 12619 1 31998 24766 12123 11546 1 19796 12170 14064 15558 16756 16024 15799 16015 14528 17190 1 10867 13859 13143 8223 9349 10482 11022 10570 1 16679 10938 9381 11778 15015 1 19609 1 1 24689 23995 3222 7540 31010 29690 14700 11755 1 12242 1 12343 17986 16260 14078 13467 C12 H32 N8 O2 11200 11715 17494 16225 1 1 8771 8309 1 6667 17870 16975 9966 9526 17138 17079 1 1 1 1 1 1 12159 10038 13113 14120 7873 1 9362 9472 8721 10255 9308 9732 17639 18610 1 1 1 1 20937 22746 15856 16259 11299 12206 1 1 28093 29706 10476 9422 12412 13661 19924 8948 17005 16106 13380 13519 C16 H30 N6 O2 36945 1 21801 20316 12338 16413 23924 23230 17058 18067 45728 41753 17658 15054 33053 32069 16295 16265 35262 28159 25071 19917 27944 27771 24228 24397 17642 29791 12759 12368 13797 13158 19773 15359 25836 25161 13110 13689 14754 1 26441 26311 23523 19577 28675 23941 1 14667 37339 49133 16008 15482 20599 17950 14442 15854 22173 22151 21478 24425 224.037@1.0843706 1 1 1 1 1 1 1 1 1 10718 1 1 1 1 1 1 1 1 1 1 1 1 8216 1 1 1 2179 1 1 1 8570 1 6866 6428 7392 1 11401 10869 1 1 1 1 1 1 4615 1 1 1 1 8861 1 1 1 1 8683 3427 1 1 1 1 C8 H8 O2 3886 3345 1 3122 4636 4925 2933 2879 5527 5048 7067 3327 3954 4896 3365 4049 4435 2338 4327 5131 4817 3652 4148 4151 3240 3595 5470 4411 4271 4745 4029 4163 3635 4068 4695 1 3375 3801 4049 3340 4189 5074 1 1 5326 4746 3738 4285 5089 4894 3675 4041 4578 4718 4171 4244 4732 5024 4370 5327 C14 H30 N6 O2 56301 56515 57548 42660 41980 39597 48659 43518 1 31046 59418 51707 1 34263 56323 57767 41741 46439 1 34689 38089 47467 1 1 1 38050 40719 37615 40421 39063 24468 26309 36677 35632 35658 37137 30863 29194 40481 37635 40906 45169 1 1 105650 112413 42689 40126 72037 72459 1 41652 36198 34036 23608 26506 41874 45368 43478 42478 573.363@1.1100732 1 1 1 3168 1902 1 1 1 1 1 5986 6202 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3955 1 1 1 1 1 5015 1 1 1 1 1 1 1 1 1 1 1 1 1 3288 1 1 1 1 3325 1 1 1 1 1 846.5748@1.0943722 1 1 1 1 1 1 1 1 1 17309 18156 9754 1 1 1 1 1 1 1 1 6348 1 1 1 1 1 1 1 1 1 1 8860 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15267 10039 1 1 1 1 1 1 1 1 1 1 564.4338@1.0924747 46913 15049 24753 1 1 1 1 1 1 2624 1 37409 1 3449 1 1 1 66419 1 1 1 1 44822 1 11522 1 6925 33077 1 11228 31023 1 1 7744 30394 6120 1 64642 1 1 1 1 15289 7532 1 1 1 1 1 22951 1 1 27849 34401 31876 32320 51862 5717 1 1 434.3222@1.1289877 21648 1 1 178404 1 1 1 1 1 83982 1 1 1 1 1 1 1 10858 1 1 14255 9169 1 1 1 1 1 1 1 1 8759 8859 17233 14531 1 2751 1 1 2945 1 1 1 1 1 1 4735 1 1 24787 32802 1 1 9134 1 10791 1 22225 22819 1 1 392.1557@1.0970374 1 1 1 1 1 1 2895 2564 1 1 1 1 1 1 1 1 3021 6137 1 4017 1 1 1663 5224 1 1 1 1 1 1 1 1 1 1 1868 1 1 1 1 1 2411 2521 1 2051 2070 2046 1 1 15729 13086 1 1 1 1 1 1 1 1 1 1 808.5549@1.1013262 1 9334 27122 1 1 1 6526 22959 1 19717 31945 27594 19444 15011 19157 22677 1 5579 1 1 10915 23004 15092 1 3735 1 1 1 1 1 2435 13650 1 1 1 2589 1 1 1 1 17855 20233 1 1 16491 1 1 1 24175 13604 1 12191 1 17347 1 1 12789 13372 1 1 561.4178@1.0926178 1 1 1 1 1 1 1 1 1 1 1 4767 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3233 3399 1998 1 1 1 1 1 1 1 1 1 374.1104@1.116328 1 1 1 1 1 1 1 1 1 17649 1 1 1 4824 1 1 1 1 5959 12151 1 1 22275 9780 1 1 1 1 1 1 1 1 1 19364 1 1 1 1 1 1 6774 8674 10564 12196 1 1 1 1 1 15284 5971 7400 5434 1 1 1 1 1 17100 1 D-Urobilinogen 11582 38290 12747 12879 11905 11660 1 23490 10410 10259 11235 19319 13951 50780 8235 7038 1 15737 10505 11328 9583 1 97293 5202 71830 74647 6006 6388 17343 60844 1 15026 7354 5778 15385 13903 1 47272 19050 7008 1 1 1 6380 1 4522 10904 6809 1 20814 9073 1 14962 53279 9411 16454 1 1 2743 1 C18 H38 N2 O4 5808 1 13161 11725 1 1 1 1 1 1 9103 25183 19443 9601 10747 11493 4413 1 1 1 1 1 8391 8680 6255 7619 1 1 1 1 6185 1 18010 6781 10738 10572 1 1 1 1 12342 14197 1 1 1 1 1 1 47452 20388 1 5083 6101 1 1 5485 14322 15266 7357 9592 298.2471@1.0853744 143883 141983 1 48617 75005 75384 61300 44256 1 1 1 1 77334 76342 1 1 58661 95628 1 1 1 1 1 1 1 1 65257 61596 31799 1 33260 29611 83651 83238 1 24073 38838 62443 63837 69459 1 55731 1 1 1 1 63829 75802 194562 195266 29018 1 35384 1 33555 31674 37736 41100 24658 1 796.5439@1.1003608 1 10449 1 1 1 1 1 7509 1 5777 11544 25546 1 13814 3079 1 14077 14281 1 1 3904 6738 1 9619 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9461 9604 1 1 1 1 1 1 9207 6372 1 1 1 10879 1 1 1 1 1 1 824.5702@1.0970542 17626 17096 1 1 1 1 17505 1 10333 15556 21996 1 1 1 3717 23025 1 1 1 1 14602 1 1 1 10602 1 1 1 1 1 7126 1 1 1 1 1 1 1 1 1 1 13079 1 1 1 1 1 1 6254 10710 7181 1 12997 1 1 5941 8539 12739 1 1 C4 H3 N3 5519 5444 3869 1 5958 4704 3391 4339 7542 5959 4541 2953 4533 4596 2415 1 5456 5862 6015 7113 3000 2048 156547 158798 1 6650 8160 5463 4322 1 3177 7080 4256 6040 4166 1 2116 9046 6171 5920 1 7680 6007 5978 5793 1 7073 9324 4357 4842 6973 6514 4867 5482 5417 1 3030 7162 4573 5108 312.2257@1.100354 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 116828 164436 147400 1 1 1 1 134280 122088 173882 164872 1 1 1 1 199729 192847 1 1 246289 222612 1 1 256508 272235 122124 124277 1 1 1 1 1 1 129779 1 P-Hydroxydesmethylgliquidone 1 2458 8416 8069 13029 12527 1 1 5675 5550 1 1 1 1 1 8530 1 1 2933 3296 3508 1 9715 12505 2774 3315 30208 30968 1 1 3540 3602 1 7812 1 1 1496 1 1 14433 1 1 1 1 1 1 13655 13317 9160 8811 12538 9592 6554 1 3524 3911 1 1 10800 12113 242.0347@1.0989953 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6169 7236 4139 4668 5130 5765 1 1 11370 7694 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9285 12654 1 3984 9255 5714 3587 1 1 1 1 1 654.4347@1.0974382 2493 5272 1 1 1 1 1 2551 1 1 1 2511 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5258 1 6666 1 1 1 1 1 1 1 1 C14 H32 N2 O6 16391 15720 15041 1 10789 12112 11686 26407 13176 14091 31539 34769 10586 10091 25033 26141 10951 10716 1 16045 17207 15922 17706 17363 15394 14975 9575 1 9304 8470 10237 9350 7427 8252 22418 20386 8464 9230 9661 1 38445 18675 17841 1 38363 24900 9248 9629 31382 34927 1 15383 12633 13255 9628 8870 15238 14858 14561 15253 C23 H46 Cl2 N10 S 1 32649 36445 1 1 17229 1 1 35790 34468 40854 44988 39335 1 15367 11514 1 48259 13189 1 21135 1 66980 1 8761 20333 7315 1 23022 37212 52876 47006 10798 10802 15147 22278 1 27259 1 11889 1 1 3416 4317 1 10405 20225 10753 1 35639 13868 18019 17202 27575 50443 48960 6331 8273 7913 9903 820.5633@1.0994996 1 8866 32275 1 1 1 1 1 1 1 1 19902 20536 1 1 1 1 1 1 1 3314 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16886 1 1 12663 13356 1 1 9758 1 12113 1 1 1 1 1 1-Fluoro-25-hydroxy-16-ene-23-yne-26,27-hexadeuterovitamin-D3 1 1 1 1 11369 7923 1 224595 1 1 1 289837 1 161384 123724 119246 77587 18169 36088 1 28584 1 75353 163604 1 23000 1 151023 1 1 16979 1 37712 96199 175441 33281 1 1 1 48771 269560 301402 1 1 202046 116958 14285 1 38636 157996 1 1 1 1 15908 19552 123323 36650 64315 113624 161.8487@1.099195 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 59728 61244 1 51947 57903 1 1 59343 78671 1 1 1 81448 1 59814 1 29586 1 93399 97834 65176 74075 1 69032 121116 125090 1 113235 1 1 114352 111161 1 114633 466.3628@1.0993897 1 1 205060 1 1 148348 1 1 18357 13373 1 1 1 1 1 1 1 1 70396 72099 1 23749 1 47957 1 1 1 1 1 1 14538 1 11447 39667 21120 1 1 181615 1 186552 1 1 113214 39185 1 1 1 1 1 73837 289785 288072 1 18735 1 1 1 51917 1 1 C29 H53 Cl O2 1 1 58102 67034 14916 1 33352 1 24724 1 45234 30775 1 1 1 1 30543 1 1 1 48216 1 50980 43103 26702 1 1 1 25661 1 45862 42424 16069 1 1 58304 1 33083 1 19083 1 1 274397 1 1 1 1 33659 1 70650 55290 41832 1 59149 32560 45812 37740 42552 1 45032 Hexadecanedioic acid 24617 22287 19892 16215 25737 21299 18066 18551 12862 13281 35479 37717 14881 16204 20169 21146 32892 35131 17231 15926 16221 16705 11771 10885 15987 17145 20178 17417 1 10198 8029 11694 27787 26438 30279 28494 8820 9932 13722 15128 30777 29815 21042 21757 33169 36088 13744 14377 59331 52206 15768 16665 12893 12393 7875 13320 17417 16415 17635 17002 Procarbazine - 1.1042323 1 1 1 1 1 1 1 1 6550 6722 7098 7001 5678 5896 3949 3569 3037 2968 4893 8391 3652 3417 5912 5265 1 1 1 10082 1 1 1 1 1 1 2147 1 2665 2979 1 1 4502 5149 6117 5375 4666 5126 1 1 4117 4787 4147 4577 5248 5035 1 1 4160 4362 4023 3843 C27 H51 Cl O3 38317 40939 46132 42912 1 1 1 49431 58391 60791 33092 31305 1 25965 27227 25473 25671 26683 1 1 60140 75867 21997 1 27682 1 13604 1 23648 24825 27291 1 16763 17039 39608 39509 17888 17287 13253 13128 1 47330 30518 30183 1 33846 1 13172 44412 43141 20304 20378 44972 44050 22373 28097 39912 39775 28525 1 499.3627@1.0981168 1 1 1 1 1 1 6796 1 1 1 3862 1 3338 1917 1 1278 1 5816 1 1 1 3241 1 1 1 6522 1 1 1 1 1 1 4234 4280 1 1 1 1 1 1 4492 1 1 1 1 1 1 1 1 5822 1 1 4600 1 1 1 1 1 5271 1 C19 H47 Cl N10 O2 1 159117 184203 177598 64906 6348 163777 1 122144 124559 173662 21963 119282 1 154358 152709 131061 130648 35222 94462 152281 167257 115399 1 111806 97759 65676 1 136515 137754 83530 4052 82162 12415 39787 178313 54013 77708 77875 81454 1 1 1 120838 73492 150160 37777 33371 209139 207507 121784 121601 101565 156353 1 56503 204257 198664 139793 140658 C16 H16 N2 O3 1 1 1 1 1 1 1 1 1 1 1 1 12607 12116 1 1 9019 9953 1 1 10536 1 1 9035 9122 9198 1 1 1 1 3912 1 23193 25186 23592 25603 1 4740 1 1 23239 21521 28446 27857 1 1 1 1 15073 15637 1 1 1 6186 1 6461 11566 12797 1 1 C14 H26 N6 O2 155550 56667 47507 121555 43124 41567 59410 187874 205550 230587 73092 73616 32760 32127 185331 157820 69459 69674 252997 258800 52870 54630 39299 40636 49694 50366 83381 82855 29014 31368 24547 65640 45815 46269 78106 79328 28946 29959 40651 43668 67880 67837 40883 1 108571 112765 40990 41813 137383 143595 46348 47148 148876 59833 59560 25328 48892 50567 218657 345608 C15 H32 N2 S 40045 40175 17010 20850 21879 21908 16488 17360 15187 16135 5470 1 18149 17917 7653 1 27359 27715 1 1 21136 22556 13750 13401 21448 19386 16541 25926 14588 14447 14705 15810 27086 27178 25441 22403 14742 15277 20504 21620 1 1 29804 30774 26610 37474 20091 21617 68272 72554 1 1 12749 11941 15217 8857 20930 20267 1 1 Embelin - 1.1058253 9014 33500 26661 28391 40777 23963 4793 26620 214463 209039 219193 216506 190477 179802 119250 112610 92758 88629 144400 141421 106510 104314 179426 188867 46356 45885 45337 44974 47302 44758 43137 39901 43890 43160 60517 43605 45667 57424 47711 48026 27616 122825 132246 138341 114246 114700 48432 47664 122405 118003 95124 93889 117315 117154 42573 39073 100820 97848 84293 95439 C11 H29 Cl N10 24329 9995 11848 1 11804 13486 12951 9137 16766 11679 28597 28174 11244 9649 13710 12705 7620 12518 14934 18207 11118 16445 13961 15630 9456 6655 14141 17792 8948 8578 8500 8986 11459 10984 15733 13928 8412 11879 8629 1 13190 13598 1 1 18571 20070 1 13227 30089 30029 1 10148 1 6785 9861 10665 1 12814 12261 13582 1,3-DIDEACETYLKHIVORIN 34492 12329 13709 35213 1 1 1 1 1 11600 14788 1 1 3305 9649 1 63677 14506 1 22743 9112 2576 1 73339 9245 22910 1 7562 1 1 11476 1 1 7115 11267 1 45524 13455 22148 7813 1 81344 1 2101 19600 9500 10379 9824 61860 28283 5625 1 1 1 1 9981 8207 7798 8664 1 362.2277@1.1043531 1 1 1 1 3342 1 1 1 1 1 15224 14707 7719 8008 1 1 11913 11117 1 1 1 1 1 1 1 1 10357 1 1 1 1 1 7788 7294 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21490 19470 1 1 1 1 1 1 1 1 1 1 374.2253@1.1039985 1 4104 1 1 1 1 1 1 1 1 1 4764 1 1 2882 6300 1 1 1 1 1 3442 1 1 1 1 1 1 1 1 1 2858 1 1 1 1 1 1 1 1 1 6250 1 1 2824 4897 1 1 5776 5258 1 1 1 2130 1 2910 3621 2687 1 1 KOBUSONE 1 1 15384 12495 4137 4144 1 1 14135 19861 16450 16633 14446 20771 8635 8278 7744 8717 12535 12917 9131 6582 14090 11993 3971 3666 4816 5679 4370 4833 2697 3171 3755 3778 4956 5381 5780 5078 4345 4962 14558 15617 10363 11611 9127 10434 4798 4991 10228 10500 8933 8450 10466 12329 3561 3451 10564 10714 8121 8653 348.2216@1.1007508 1 13917 1 1 8134 1 7008 1 1 1 1 1 1 6753 1 1 8916 9930 7034 7008 2040 3077 1 1 1 1 1 5776 1 1 1 1 1 1 1 1 5226 1 7107 6109 1 1 1 1 9572 13688 8228 8628 14827 12724 1 5996 1 1 1 1 1 1 1 1 4-(2-Hydroxy-3-isopropylaminoproxy)-benzyloxy acetic acid 1 1 1 1 1 1 1 1 1 7441 7521 7163 9007 6064 4372 4848 3573 3596 6289 6298 4196 3912 7718 5968 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6603 4590 3705 3838 3824 3390 1 1 3515 3571 2431 3557 4350 3976 1 1 4264 3380 1 2918 (+)-Bornane-2,5-dione 12869 1 6979 6664 4480 3616 13056 12344 10212 9454 4550 4816 5195 7070 7118 7317 4489 4733 6478 5825 6458 6222 5104 4646 3474 2106 15874 3539 2161 2239 3162 3162 7055 6704 23394 5308 32106 27884 7692 9299 6622 19589 1 1 5821 5239 7277 8301 34913 8330 6220 6231 22477 23112 3386 4146 15000 15325 7138 6711 199.0752@1.1167363 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2457 1 1 1 1 1 1 1 1 3697 1 1 1 1 1 1 2873 2879 1 1 237.1123@1.1049126 1 1 1 1 1 1 1 1 15258 15145 14318 13921 11142 12207 7565 6531 5726 5490 7330 9336 7173 7805 12973 11684 3544 1 4110 1 19063 2124 2865 2877 4489 1 3415 3304 3536 1 3388 3509 7963 7383 8521 10685 7180 6603 4166 3315 6955 6257 5698 5027 7209 7816 2656 2905 5477 6164 5188 5820 529.3605@1.0938116 1 2300 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3122 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2625 1 1 1 1 1 6647 1 1 1 3322 1 1 1 2286 1 1 1 1 1 1 550.3931@1.1093279 12067 18753 1 45228 1 1 43059 40180 14527 1 19973 21218 1 1 13605 25165 1 1 1 1 1 62340 1 1 1 1 1 1 1 1 19639 21736 1 1 22965 20397 1 1 1 1 35214 33779 1 1 1 1 1 1 17761 20201 1 1 27192 1 20111 1 61381 1 73157 1 450.182@1.1105462 1 1 1 1 9527 8975 1 1 1 2949 1 1 4685 5704 2253 1 3007 2201 8331 6874 1 1542 1 1 1 1 3835 1 3352 3656 2468 3661 10344 7746 1 1 4172 1 5053 1 1 1 1 1 1 2116 4359 3967 1 5780 1 1 1 1 1 1 1 1 1 1 443.3486@1.0949708 1 1 1 1 1 1834 1 1 1 1 2079 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3111 1 1 1 1 1 1 1 1 1 1 C9 H8 N2 O3 5211 4510 12512 12063 10885 10172 1 1 23799 23812 1 1 1 1 9401 9104 1 1 6276 6402 6433 6637 11503 11807 5629 7153 7115 3509 1 3498 5055 3803 7741 7484 4787 5155 1 1 4656 1 5035 4801 6330 7398 6091 1 4379 4614 11299 10918 10710 11675 12986 11585 4546 4588 1 1 4663 4589 282.2525@1.0995153 1 1 1 1 1 1 12072 7395 7777 2817 2857 3171 1 1 1 1 1 1 1 1 12246 11996 4709 1 1 1 5537 1 1 1 5716 1 1 1 1 1 1 1 1 1 1 10774 13080 1 1 15423 13931 1 1 50682 1 1 6944 5865 1 1 10690 1 6803 1 358.1962@1.1076363 1 1 1 1 1 1 1 1 1 1944 1 5608 1 1 1 1 4781 1 7144 5552 2596 1 12091 1 1 1 1 4226 1 1 1 1 1 1 4204 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6668 1 1 3713 13099 1 1 1 1 1 1 C17 H32 N2 O5 S2 4976 6670 7247 2620 3068 1 5222 1 26477 26810 24726 23076 20695 18308 11313 9502 8271 8151 19666 18163 9324 8130 19456 19478 2832 2304 6951 4871 3847 3387 3293 1833 1587 3915 3223 2775 4713 3793 2352 1 7991 6193 1 2914 2734 3330 3068 3040 1 3494 4680 1 4775 5753 1 3215 3560 1 4148 4428 Trp Gln Gln 13863 14319 24090 22103 1 28221 16609 16732 12448 12658 10923 11372 21215 19743 17261 16529 11041 11055 24000 23729 11299 12511 24896 23222 17318 18723 1 1 1 21134 14898 16592 24740 24441 15682 15041 16731 17168 12510 13678 11606 9415 1 1 17569 18711 14700 14974 1 31978 9811 9994 11757 12881 15315 16914 12494 13346 9560 10898 186.1242@1.1153173 1 1885 3694 8142 1 1 1 1 1 1 2227 3218 2354 2615 1 1 1 2286 1 1 1 2260 1 1 4222 1 2442 1 2291 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3054 2486 1 1 3018 2483 2439 1 1 1 1 1 2438 6462 11680 1 C14 H28 Cl2 8522 10127 1 1 8154 10375 10790 6734 3237 10827 8121 8021 8866 7874 19989 14756 17401 10034 4996 9647 12190 9819 7433 8386 6725 9261 7021 7644 3082 5421 4139 1 5161 6742 13611 9687 5514 1879 3284 5939 1 9984 16201 19711 10956 10281 7321 4916 8765 8040 3351 1 4459 4985 1 4490 6973 6880 1 1 C17 H7 Cl O 3997 4460 1 1 1 1 1 1 1 1 7992 9141 7594 8524 3153 1 1 1 1 1 3401 1 1 1 5904 5293 1 5397 33888 31969 5789 4982 1 2712 14353 1 1 2901 4330 4247 3010 3370 8058 8241 2160 1 4018 3867 13942 19202 3520 3616 2556 1 5301 3544 3495 3909 4240 5889 C31 H59 Cl N4 S 52741 1 44571 27409 1 1 28406 22993 33265 15787 22291 1 10812 1 5517 59381 21516 19659 4147 1 28883 30003 12349 11950 22059 1 24759 28248 2885 21110 6353 1 1 1 56349 67557 1 20289 27207 33778 3496 90387 44218 45121 41281 1 19847 9945 37546 54253 1 1 80243 2393 1 2698 37117 33248 21117 1 589.4322@1.0918175 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1627 1 1 1 1 1 1 1 1 1 1 540.4357@1.1073954 1 1 12962 39135 1 1 1 1 1 13872 1 1 1 4265 1 1 13547 1 1 1 1 1 1 248810 234665 1 12736 135363 1 15393 18457 10867 1 7710 1 9444 179781 6911 1 182895 1 1 162279 1 1 10074 181689 183079 14291 62982 227653 1 13918 1 1 1 1 1 31388 15487 C39 H50 208890 208290 595740 188743 88538 85074 1 1 323794 362719 28203 14809 1 5419 1 1 105252 10281 52326 55471 256186 8690 1 8630 15637 12379 15829 118001 375396 135337 277717 318242 9397 121858 233334 22928 89397 13472 110168 316507 565045 563092 289837 287224 8148 46032 9237 290164 22017 29374 258009 111742 420012 25050 282565 109759 257812 257469 8892 1 Isoquinoline N-oxide 62626 59189 107287 81359 165914 165525 172530 158512 186304 188458 67706 48528 209121 209988 147573 149766 170213 173992 228836 227290 78637 74094 161302 165981 268560 269515 254311 255548 168994 169834 129515 129979 151329 149139 202818 204156 122915 124341 134215 136811 102458 102957 153464 154420 214541 218259 135003 137831 303650 300886 115372 112872 205150 207879 128363 130033 313311 302984 202172 196306 296.2293@1.1026424 16514 1 1 1 38590 1 1 1 1 1 1 1 1 1 1 1 27231 1 1 1 1 17147 1 1 1 32693 34547 34044 1 12297 1 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1 1 1 1 1 1 1 1 1 1 1 1 16095 1 1 1 1 2801 6664 5456 1 1 1 1 1 1 4602 3846 C17 H24 N4 1 19155 23194 22643 17298 18668 19043 19884 1 1 38228 42750 1 1 33142 34040 28182 27426 14009 15090 1 1 1 1 18394 17891 14993 14222 9804 9102 1 1 1 1 1 1 1 1 13617 13593 29459 30293 26398 1 41167 40881 15520 13182 46892 39752 1 1 1 1 12457 1 1 16505 16684 16987 116.0493@1.1158586 1 1 2677 1 1 1 1 1 1 1 1 1 1 1 3283 3927 1 1885 2386 2951 1 1 1 1 2912 2572 2162 2307 1 1 1 1 1 1 2165 1 1 1 1 1 1 1 1 1 1 1 1 2621 2381 2005 1809 3081 1 2529 1 1 2553 2292 1 2286 C15 H21 Cl N2 11224 11801 1 1 6680 21619 4689 27468 4740 4704 18236 18163 5603 6891 1 1 16266 4267 5774 6236 11301 11333 8590 9360 4961 15575 2584 2051 22251 17169 6440 6632 5487 3985 20875 7458 7655 8435 1 1 3801 6212 4175 3828 9669 6572 1 1 13289 41271 1 1 7423 16879 17515 13747 4198 5639 1 1 3-Indolepropionic acid 2444 5922 8882 9170 12034 13390 11997 12423 13435 12483 8482 7841 3557 9186 9177 9775 7306 5932 34789 35648 4718 3423 6052 6220 2095 2043 16456 16430 2652 1 16734 16710 2933 9346 3743 4735 9222 8778 7001 6499 7401 6767 6988 7276 4948 8525 8953 7389 8359 8755 1948 2499 4949 4870 17123 17509 10559 10744 8411 8245 534.2595@1.1109238 1 2753 1 1 1 1794 4053 1 2521 2489 1 3054 2397 1 1 1 3688 1 1 1 1 1 22627 20043 3627 7146 1 1 1 8148 1 2630 1 1 2526 1 6429 3241 1 5885 1 6937 1 1 1 1 5356 2192 7461 20195 1 1 1 1 1 1 1 1 1 1 210.0888@1.1223053 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3058 1 1 1 1 1 1 1 1 1 3595 2397 1 1 1 1 1 1 1614 1 2990 2661 1 2129 28004 28392 1 1 1 1 1 1 1 1 3beta,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid 45898 11728 21670 21531 1 7513 12537 13563 1 13102 22707 106782 61800 12369 19539 20165 12023 12300 4333 5216 1 11814 14267 15897 12184 14050 11373 55513 1 13033 27350 9650 11352 28579 19035 18743 22231 7716 48649 46245 21648 26082 21560 19694 22166 17939 8028 9469 25980 32482 13474 13691 14307 17131 10149 24481 23057 21727 41889 43278 222.8498@1.1128901 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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35410 51837 55285 54049 30816 54311 42053 31837 142578 137359 18893 36794 33901 45925 103557 133535 81218 53293 37477 36576 32519 48127 130203 125433 43726 35808 63954 68510 64817 66204 102867 119556 64998 131606 250.1588@1.1350461 1 2482 5641 1 1 1 5543 1 1 1 6009 8716 1 1 1 1 2852 1 1 6690 1 7117 1 1 1 1 1 2893 1 1 16524 1 1 1 1 1 1 2494 1 1 3347 6948 1 1 1 1 3435 4449 1 7238 4078 4411 3420 3452 3691 1 7937 6857 2663 3143 C12 H20 N12 1 1 1 1 1 6185 1 1 3972 1 1 1 1 3884 3679 1 10708 1 13122 5180 4733 1 16571 16369 5256 4846 3804 1 3464 8700 1 5222 1 1 1 9709 1 1 4910 3235 4626 4871 8699 9180 1 9380 1 6377 1 15404 2005 2690 3196 1 1 2774 5504 4694 1 7739 292.1874@1.1180054 1 1 1 1 1 1 1 1 1 6418 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4669 4965 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8109 10565 1 1 1 1 1 1 1 1 1 1 470.3577@1.1253698 1 1 1 1 1 1 2863 8471 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 29264 16367 1 1 1 1 1 16021 1 1 1 1 1 1 1 1 1 1 C17 H35 N7 O2 S 16604 8737 5589 8357 20066 24827 6701 6677 17453 12639 17209 19553 11807 4519 5866 6252 17511 9485 8360 15832 10574 6820 32124 31038 19251 19692 16540 19499 16273 14879 8602 10385 3721 3367 24069 24934 19921 18889 12302 11895 9945 10844 82341 79002 8148 14485 11919 11086 8272 8323 31984 29170 13787 14295 3985 4618 15903 13304 26167 27031 13-Hydroxypergolide 1 1 1 1 6960 3809 1 1907 1 6319 1 3991 5200 1 1 1 4082 1 1 1 1 1 1 3776 1 1 3822 5865 2885 4484 4658 4843 7317 1 10100 7176 5518 5029 1 1 4699 1 7655 6532 11011 1 1 1 13886 17932 4865 2806 5052 6689 1 4733 4222 1 3460 1 C15 H31 Cl N4 O2 37319 60597 1 8017 10852 14689 3208 3820 12164 11920 29490 19234 3570 5764 16940 14522 1 19586 1 1 5128 14682 15752 15622 14612 1 1 17136 9901 10376 10465 6251 15394 14773 19386 19955 23519 32014 1 1 7890 16584 36309 36585 17695 27857 8202 1 51509 53947 1 1 22819 17071 10192 10675 27119 12658 26436 25167 C9 H25 Cl N10 11197 1 12348 9700 1 1 8776 9664 11346 12351 15047 15388 15506 13994 15349 1 11996 11278 11687 10378 11060 11499 13399 10715 11120 1 10595 1 5969 5091 8036 6103 8904 7898 14373 13624 7140 7565 9792 10070 21367 14622 10392 10564 13925 1 9737 8859 24599 25081 8370 7760 10752 10959 7134 9543 11452 10677 1 15043 220.0802@1.1199287 1 1 1 1 1 1 1 1 1 8780 1 1 1 1 1 1 1 1 1 8790 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 2417 2534 1 1 1 1 1 1 1 1 1 1 599.3994@1.1109321 3460 1 3752 1 1 1 1 3046 1 1 4295 5281 1 1 3892 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2637 1 1 1 1 1 1 1 1 1 1 557.4284@1.0947664 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2045 1 1 1 1 1 2608 1 1 1 1 1 1 1 1 1 1 2941 1 1 1 4273 1 1 1 1 1 1 1 1 1 1 C22 H24 N4 O 13970 12868 7390 6650 12537 1 13462 14111 9705 7814 26771 27809 1 1 15070 14508 70110 72683 9782 12548 1 1 1 1 1 1 10856 12231 4850 4381 1 1 36599 34331 13241 8228 5698 7089 1 1 1 1 17612 1 12030 14882 1 1 39654 28181 6768 18536 9384 1 1 1 1 1 9698 8639 117.0572@1.114748 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2826 2825 1 1 1 1 1 1 2449 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3537 1 1 1 1 1 1 2138 2210 1 1 538.4203@1.1283072 1 31325 35160 75827 1 1 1 16405 1 1 1 13159 1 1 1 1 1 1 136028 136822 1 1 1 1 1 1 165483 1 1 1 1 1 1 1 1 1 15863 11865 1 1 1 1 1 1 1 88252 1 1 15425 64726 14673 1 1 1 31265 1 1 85578 27336 1 2-methyl-tridecanedioic acid 47853 46824 22255 20878 34092 24939 25432 25369 18786 19239 40531 48300 33127 33362 28327 28416 47944 48611 36627 35231 23653 22942 29197 29922 21734 26060 34729 26624 29783 25626 10053 15613 60255 60178 73383 70306 12419 14939 21587 21158 48935 41539 39832 39776 58828 60100 21736 22538 75406 70228 26359 25501 18988 20229 17178 13928 18842 18887 21819 22671 C36 H45 N5 5259 1 7085 6118 1 3022 5786 1 4033 4430 5879 5292 3607 4048 1 1 4292 1 1713 2801 4471 1 1 1 1 2467 3622 1 2496 3156 4931 4696 1 1 1 2787 1 1 1 1 1 6113 1 1 1 1 1 2409 1 2344 1 1 5413 5165 4582 4522 1 1 1 1 193.0734@1.1221546 1 1 1 1 1 1 2589 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8974 9049 1 1 1 1 1 1 1 1 1 1 2807 2324 1 1 4136 3987 1 1 1 1 1 1 1 1 1 1 553.3762@1.1178457 1 1 1 1 1 1 1 1 1 7307 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10947 9970 1 1 1 1 1 1 1 1 1 1 501.351@1.0798463 1 2169 1 1 1 1 5152 1 1 1 1 1 1 3388 1 1 1 1 1 1 6272 7283 1 4877 1 1 1 1 1 1 2561 1 1 1 1 2493 1 1 2314 1 3724 3157 1 1 1 1 1 1 1 1806 1 1 4012 1 1 1 1 1 1 1 368.2015@1.1262616 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31234 2411 1 1 1 1 1 1 1297 1 1 1 11155 11773 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 25072 36616 1 1 1 1 11936 12001 1 1 1 1 598.4511@1.1140262 1 1838 1 1 1 1 2620 3330 1 1 1 1 3801 1 1 1 2471 1 1 1 1 2080 1 1 1 1 1 1 3070 2489 1 1 1 1 1 3461 1 1 1 1 1 2333 1 1 1 1 1 1 3820 3410 2751 1 1 2109 1 1984 1 2387 2335 1 C19 H37 Cl O 21079 20870 17155 15221 12201 10834 11125 12349 9288 10856 15828 15379 14855 14339 13435 14801 13133 15041 7521 1 12712 1 1 1 14050 15469 14872 14860 16105 13141 12909 12683 11172 9452 12147 14821 16285 15105 12646 11483 16803 19273 19079 15718 26810 28033 12668 11110 30432 30201 10602 9712 16798 15962 12666 12723 22461 23157 10960 12152 419.0754@1.0748799 1 2468 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3734 1 1 9834 1 2563 1 1 1 1 5809 1 1 1 4077 1 1912 1 7752 7724 1 1 5657 1 1 3843 1 1 1 1 1 3187 1 1 1 1 322.2094@1.119588 6336 6979 4176 7986 1 3805 1 1 1 3156 12979 11272 1 2516 1 6402 1 1 1 1 7151 6184 1 1 1 6620 5556 15703 1 1 1 1 3526 3670 8393 8642 2834 1 4507 5620 1 1 1 1 1 1 3349 4132 11317 12583 1 1 1 3763 1 3052 1 1 3156 1 270.1994@1.121713 15978 1 1 1 1 1 1 16619 1 1 1 1 12465 10833 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 28026 24621 22352 30659 1 1 38432 41840 1 1 1 1 1 1 1 1 1 1 502.3556@1.1073793 1 1 5305 1 1 1 1 1 1 1 1 5851 8235 6062 1 1 1 1 1 1 1 1 1 5767 3887 1 3961 1 1 1 8203 4810 1 1 82252 1 1 4599 13083 1 1 1 1 1 4303 23890 1 1 6024 11284 1 1 1 4626 1 1 5360 1 1 1 578.4403@1.1079865 1 1 1 1 1 1 1 1 1 1 4630 1 1 1 3910 1 1 1 1 1 3725 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4331 1 1 1650 5630 1 18477 1 3792 1 6604 1 1 4684 5304 1 1 1 1 1 4535 5091 14504 1 1 C26 H48 N6 O4 112317 110844 84186 113941 39110 36449 96239 95246 2793 69820 112973 110810 37123 1 80890 1 66346 1 24873 24229 99361 46141 63965 65291 74754 80622 55845 1 78530 75219 72101 68371 46072 48216 104202 106996 27919 45147 44931 47958 1 133468 1 1776 1 100986 49828 41404 53626 65379 70757 71013 23172 79575 1 65288 131469 12729 88706 90002 525.3681@1.1219243 1 1 1 1 1 1 1 1 4315 1 1 1 1 1 1 1 1 1 1 1 1 5671 1 1 1 1 5168 1 1 1 1 1 1 1 1 1 1 1 3909 5842 1 1 1 1 1 1 1 1 1 6911 1 7645 1 1 1 1 1 1 1 7805 504.3487@1.1090258 79030 72524 1 71293 1 1 7061 11651 1 1 1 9450 1 1 1 154843 1 1 1 1 68404 1 16777 13256 1 1 1 1 16743 13995 1 14600 1 34535 1 9374 1 11748 1 1 1 1 1 1 1 1 1 1 9786 9549 1 1 1 1 1 15384 1 18706 1 11690 389.2168@1.121 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2185 1 1 1 1 1 1 1 1 1 1 C8 H5 N O3 1 1 5365 5319 13460 12427 1 1 3013 3324 4254 4767 1 1 5354 6131 1 1 2694 2686 3294 3237 5145 4941 7032 7368 2599 2928 5027 6092 3756 3752 3154 2959 2654 2608 3445 2869 6432 6007 4499 5194 8493 8280 10143 8912 5748 6128 3363 3043 2775 1 3853 4123 3508 4107 1 1 2659 2657 490.0417@1.1232518 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 1 2778 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2164 2637 1 1 4445 5360 2591 1 1 1 1 1 1 1 1 1 Glu Glu Arg 20354 18002 21441 20472 21131 21021 20280 18899 13676 13870 7054 1 14884 13304 11743 11666 10348 9915 15429 1 10373 10157 13993 14083 14009 11704 9231 10663 11201 11732 10322 11079 16628 17517 15327 13842 13037 16177 12064 11954 10657 12353 1 1 13199 14933 13010 13153 25425 25168 1 11223 13054 12505 10292 10643 10617 10869 10911 10339 488.0421@1.1274521 1 1 5434 5029 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11959 8493 1 1 1 1 1 2332 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2478 1 1 1 5303 4849 1 1 1 1 1 1 1 1 1 1 576.4507@1.1119581 1 11922 5455 6741 1 3631 6042 7425 7251 11064 1 5906 5832 1 6875 1 5350 1 1 1 7314 6097 1 8649 1 6821 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8166 1 3231 1 8672 1 1 1 1 1 1 1 8405 1 7288 306.1894@1.1236786 4859 17779 6351 7326 1 11990 1 1 1 1 1 1 1 1 6814 23939 4861 5446 1 6359 4527 1 1 1 4517 17175 1 13207 1 1 1 1 3532 2712 7164 5822 1 1 1 1 2115 1 1 1 10889 24027 1 4866 9106 9570 1 1 4653 1 1 1 1 5111 20079 1 C17 H43 Cl N8 O2 10856 1 1 1 1 1 1 1 1 3912 1 1 1 1 1 1 1 5448 1 1 1 6346 4652 1 3804 1 1 5614 4632 1 2925 1 1 1 6724 1 1 1 1 2852 9050 7889 6011 1 1 19701 1 1 11045 8866 1 1 12204 13647 3706 1 10135 7915 5102 1 C22 H43 Cl O S 15809 15301 19138 18573 19826 23527 1 7157 1 1 19443 20666 6103 1 20666 15258 12447 11452 1 1 1 1 11003 16099 11821 11131 36060 34065 11237 1 9257 8930 8230 1 1 12418 14651 15081 8659 7851 1 1 1 44268 10514 13927 8083 8042 1 24611 2985 42379 15311 35690 9566 8623 1 1 7771 5596 382.2629@1.1177562 1 14750 13408 11237 1 1 18088 9821 10579 1 20222 30605 1 1 21372 12816 1 1 1 1 13922 1 8734 5946 1 16117 1 1 11331 8635 5343 2938 1 1 17806 15727 1 1 1 1 13302 1 1 1 14478 1 1 1 1 16413 5987 10870 11968 16087 7022 4991 19090 1 9313 10813 524.377@1.1221414 25856 1 1 1 21275 1 1 1 1 1 1 1 1 1 1 1 1 1 13361 1 1 1 42417 13768 1 1 8353 1 1 1 17230 1 1 1 62661 1 23211 30082 1 1 1 27553 26741 30415 71086 1 1 1 1 19543 38092 1 1 1 1 1 71228 1 1 1 210.1576@1.1262134 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6125 7251 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4436 1 1 1 1 1 1 1 1 1 99326 105923 1 31176 1 1 1 1 1 1 1 18650 C5 H12 N6 O 4315 4281 4802 3552 6001 4858 2921 1 1 6148 3115 4351 6422 8438 1 3329 3955 1 3346 5794 3528 1827 1 2426 3311 3431 4087 4416 4549 4319 1 3003 5023 4188 1512 1 1 2991 3613 4517 4017 4956 1 1 8175 7284 3795 3746 5896 5831 4192 5563 3038 3509 1 1 4564 5002 1 4878 545.3375@1.1202523 1 1 1 1 1 1 1 1 1 2082 1 1 1 1 1 1 1 1 1 1 1 1 1 4001 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2032 1 1 1 1 1 1 1 1 1 1 339.2114@1.1103088 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2212 1 1 1 1 1 1 1 1 1 1 452.3227@1.1259555 10379 1 1 18054 1 4748 15916 1 60582 10483 1 19359 7278 9241 17708 14530 10531 5204 1 6894 12344 1 7784 1 1 1 6144 5001 10456 1 7957 9133 1 1 18165 16103 3653 4969 6258 1 19414 1 1 1 14019 11322 4745 6476 18275 18930 1 1 1 1 7137 1 1 1 12888 1 C17 H22 N4 10514 10686 11157 10063 9108 9977 8531 7664 9521 9697 24911 25650 10444 10020 21847 20606 12849 10586 11570 10416 11467 10960 9704 10149 11093 12887 8980 9127 7479 7148 7270 7408 8387 8195 12842 13054 7445 8114 9083 9634 16788 14615 12482 12940 19055 18948 9556 10164 28151 27571 9309 8547 10905 11027 8085 7928 12399 11293 13989 13372 C27 H32 N2 O15 S 7378 6398 11380 9877 10377 9789 9627 9087 5188 5111 4280 4865 6600 6495 5238 5310 3903 4045 6327 6597 3761 4534 5674 6121 6979 7651 7319 7974 8183 8849 5349 5898 8598 8630 6887 7530 6270 6402 6904 6493 3170 3420 3499 3740 3687 4221 6632 7119 4758 4697 1 1 3714 3069 5804 5332 3253 3631 1 2512 466.1153@1.1221936 1 1 1 1 7851 1 2586 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D-Phenyllactic acid 9534 10419 4579 3979 5457 1 12475 12952 1 9021 6398 5561 27883 29180 1 1 2197 2591 2520 1881 4396 5101 49290 49371 3486 4314 13767 13325 6299 6830 17327 16976 80597 80585 7265 8722 120424 123300 1 1 6575 6002 36175 34507 6674 5329 1 1 22621 21692 3016 1 9831 1 16781 17193 12660 13383 8950 8929 566.4037@1.1332909 1 2641 1 1 1 1 1 1 1 1 2671 1 1 1 1 1 1 1 1 1 6792 1 1 1 1 1 1 1 1 1 1 1 1 5042 5735 1 1 1 1 1 13328 8930 1 1 1 1 1 1 1 3376 1 1 4949 1 1 1 1 1 1 1870 516.3455@1.1366903 2273 1588 3271 1 1 1 1 1736 1 1 2233 1 1 1 1 1941 1 1 1 1 1 2013 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1713 1 1 1 1 2438 1 1 1 1 1 1 1 1643 1 1743 C28 H45 Cl O 1 1 1 14921 24547 16231 1 9759 1 15036 42013 41261 26649 28293 50541 52054 17982 25936 19439 20912 27649 27672 10431 1 1 11204 31879 26367 30251 14809 13478 1 13706 14025 1 1 21852 1 1 11518 20826 26153 19369 29276 12659 14806 20749 28596 66067 65991 9133 24421 36342 26868 9897 22624 21421 18873 26464 36328 347.1719@1.1417736 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5309 5398 1 1 1 1 1 1 1 1 1 1 302.1632@1.1413869 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4985 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1788 1 1 1 1 1 1 1 1 1 1 262.084@1.149368 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6769 6179 1 1 1 1 5182 1 2824 1 1 1 1 8731 1 1 1 1 1 3263 1 1 3070 1 1 1 1 1 3132 1 1 1 4213 4514 1 1 1 1 1 1 1 1 1 1 Benzenemethanol, 2-(2-aminopropoxy)-3-methyl- 1 1 11487 9502 7518 7723 6309 9126 1 1 1 3049 6891 7032 5623 3908 73168 73766 27646 28556 5433 5522 89161 88821 12931 13085 13575 13269 74213 74474 5751 1 36613 34729 32015 36282 1 1 30219 30482 3352 1 43863 44525 39166 39727 29931 32529 32170 33348 12903 4063 5036 1 4894 6682 12824 12994 1 1 557.4176@1.1046088 1 6400 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3834 1 1 1 1 1 1 1 1281 1 1 1 2354 1 1 1 4102 1 1675 1 1 1 2471 1 1 1 1 1 1 1 1 1 2099 122.0391@1.1389021 3480 4115 1 4489 5256 6081 1 1 6331 1 1 1 1 1 1 7285 5455 5187 1 1 1 4571 1 1 4161 1 1 1 4331 1 3905 1 1 1 2869 6760 1 1 5628 1 10479 1 1 1 15355 1 7148 1 6873 11524 4101 1 1 7166 1 4537 1 1 5727 1 2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid 6669 1 56040 56709 49102 50214 45968 46304 49590 46528 12342 15084 29920 28591 21724 21274 487805 493639 171804 166363 24856 25207 600329 595227 76873 80024 69022 68511 491741 491467 21798 22785 223395 221321 186585 187426 6019 8095 179672 183717 19298 16142 268920 274089 248373 250198 180457 181730 180923 187411 71757 71445 22515 25545 21345 23247 81422 77263 50374 53829 328.2225@1.1326684 1 1 18454 1 1 1 1 1 1 1 1 1 4982 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14456 19827 1 1 1 1 12565 14661 1 24387 1 20577 1 1 12350 16175 1 7795 1 1 1 1 1 1 1 10938 354.2411@1.1415325 1 1 7094 1 1 1 1 1 1 1 9673 13372 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6261 1 1 1 1 9069 10355 1 5578 1 1 9690 1 6253 6814 15164 24913 1 1 1 1 1 1 1 1 1 1 348.1815@1.0576278 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6370 1 5603 1 1 1 1 6740 6191 8301 6902 6752 1 1 1 1 1 6375 6589 1 1 1 1 1 1 3020 10835 1 7007 1 1 6567 7082 1 1 6031 1 C14 H18 N2 1 1 6330 1 1 2042 1 2709 11918 9919 31168 33422 14355 14215 15749 16029 1 1 5993 6731 17830 17707 7112 1 1 2040 1 1 8193 7558 1 1 8524 1 8865 1 16485 15214 14585 15059 1 1 17996 17339 38582 40828 1 20161 51071 51318 1 1 15729 6276 1 1 6921 1 1 1 284.196@1.1233327 22805 4159 1 1 1 1 1 1 1 14634 2902 1 15170 15865 1 1 1 1 1 1 16757 16370 15274 15367 1 1 1 1 1 1 12864 12582 19404 18760 19893 20034 9150 12351 1 1 1 1 1 1 1 1 1 1 1 10581 1 19346 12424 12308 1 13438 17058 1 1 1 490.3619@1.1346495 31797 1 23337 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7459 20226 1 1 1 1 1 1 1 1 1 1 1 26849 4344 1 1 1 1 1 6153 1 1 1 1 1 1 1 9304 10865 1 1 77214 1 17621 1 1 1 1 157.0723@1.1468251 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2922 3042 1 1 1 1 1 2371 1 1 1 1 1 1 1 1 5476 1 476.3135@1.145539 1 18475 1 1 1 1 15519 1 14270 17813 15693 1 1 1 1 24205 1 1 1 1 1 1 1 1 1 26158 1 1 12062 1 1 14497 1 1 21471 1 1 11629 1 1 24294 13926 15938 1 1 1 1 10774 28031 30680 1 18143 1 1 1 14607 23168 25280 1 15829 281.1249@1.1519684 1 1 5543 4790 1 1 9527 1 1 1 2709 1 2004 2627 1 1 1 1 4448 3781 1 1 1 4937 1 2456 1 1 4226 3791 1 1 1 5680 6106 5755 1 1 1 1 1 1 1 4320 1 1 1 1 4273 2866 1 1 1 1 2847 2883 2686 1 3413 3598 C15 H16 N4 7189 7593 6427 4721 1409 7963 3770 4212 2007 1 12012 12791 6592 6523 8975 6517 10472 11091 6203 6286 7058 7876 5735 7946 7244 7360 7657 6729 7789 7392 5893 6456 7253 6886 6777 1 6929 6167 10795 11050 7237 8898 6374 5987 20151 18970 10748 10618 18347 19707 5333 1 7260 8262 7204 6608 8240 7060 6705 7571 494.357@1.1387554 7649 6241 4622 4343 1 1 22716 5089 2668 3150 34414 41958 1 1 5431 2318 1 1 1 1 1 27242 1 12138 1 1 1 1 12166 1 11991 4360 1 1 7006 21845 2209 1 1 1 47264 8869 1 3607 1 1 1986 16559 1 8595 1 14097 31631 1 1 1 4942 1 18969 1 Hydroxyhydroquinone 3619 3754 9697 11032 7777 8192 1 1 5593 7741 2965 1 1 1 4150 2481 1 1 1 1 4223 4688 7739 8538 4042 4208 8850 6575 9852 9354 3713 4560 5906 7321 1752 1 1 1 8809 9236 1 1 1 1 4313 6602 9875 8372 12561 11632 9303 8892 6101 10974 4171 4443 1 1 5827 7710 Limonene-1,2-epoxide 1 1 1643 1 1 1 1 1 1 1 1 1 1 1 1 1 10600 10802 4171 3579 1 1 13989 14999 2050 2223 1 1 11565 11467 1 1 5720 5580 4576 5319 1 1 4803 4647 10177 9137 8168 7035 18089 22492 4765 4867 5004 20542 2355 3648 8479 8727 1 1 2392 2595 1 1 619.3997@1.1152328 4807 1 1 1 1 1 1 4098 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3621 3888 1 1937 5916 1 1 1 1 2556 1 1 3785 1 1 1 1 3425 1 3848 372.2755@1.148884 1 1 1 1 1 1 1 1 1 1 3663 4854 1 1 1 1 1 1 1 1 1 1 1 1 2281 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4239 1 1 1 1 1 1 2508 1 1 1 250.184@1.0817956 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11948 1 1 1 1 1 1 1 2951 2785 1 1 3628 3853 18518 3480 1 3722 4790 4504 1 1 1 1 3705 1 1 1507 1 1 1 1 29691 44372 1 1 1769 1 2-Hepten-4-yn-1-amine, N,6,6-trimethyl-, (E)- Metabolite 6851 6526 2169 2160 2541 3229 1 1 2462 2094 6321 31249 3409 2995 8974 12928 1 1 4291 4846 4072 4812 7145 7363 4562 7545 12436 15446 4650 5468 21713 20678 4058 3612 11053 6386 11759 10578 4685 5039 8747 2680 8144 17900 6811 6651 4719 5089 19124 29774 6208 4127 11411 9724 21359 21561 3737 4032 4037 3944 156.1137@1.1494167 1 1 1 1 1 1 1 1 1 1 3114 3325 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2498 5030 3216 3454 1 1 1 1 3136 3002 2758 2048 3665 3667 1 2200 5135 6284 1 1 1 1 1 1 1 1 1 1 414.2767@1.1240295 1 1 1 2946 1 1 1 1 1 1 1 3480 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4197 1 1 1 1 1 1 3311 1 1 1 1 1 1 1 3516 1 1 198.8146@1.1295139 1 1 1 61665 1 1 1 60782 1 1 1 1 1 1 1 1 29283 1 1 1 1 1 1 1 1 1 71170 1 1 70002 1 67492 77434 71131 75514 1 75030 1 93372 1 1 1 1 42353 1 1 1 1 1 22698 1 1 1 110787 72283 1 1 1 1 1 486.3519@1.1527454 2094 1 1 1 3074 1 2101 1 1 1445 4323 1 2642 1 2561 4070 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13211 1 1 1 1 1 1982 1 1 1 1 1 1 1 1 4957 1 2559 3785 1 1 1 1 1 1 1630 C22 H43 Cl N4 O2 51978 30695 63682 51489 24714 23785 30679 42705 47124 17954 16744 33599 27993 29377 49732 24425 32818 34135 23321 22920 36261 37325 45049 55258 73675 26205 50132 48579 12710 24773 28413 38662 25996 23767 52693 76878 21639 36346 62904 43519 15854 18624 13216 13172 46255 42353 38003 31314 31502 32065 51331 20309 61501 55162 31625 14982 41833 41243 29733 16177 202.1388@1.1511793 11675 7896 1 1 18175 1 3374 1 1 1 1 1 4783 1 1 1 1 25981 1 5770 4790 1 1 6301 4020 5729 1 1 3213 1 7725 7675 1 1 1 1 1 1 1 1 1 1 1 1 1 26198 1 1 32113 53769 1 1 1 1 1 12228 1 1 1 7739 208.115@1.1527256 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3195 1 1 1 1 1 1 1 1 1 1 366.2452@1.1565249 4219 4802 1 1 1 1 1 1 1 1 5507 1 2771 1 1 5568 1 1 1 1 1 1 1 1 2106 1 1 1 2427 1 1 1 1 1 3206 1 1 1 1 1 7252 1 1 1 1 1 1 1 1 9529 1 2875 1 1 1 1 1 1 1 1 400.9404@1.1499858 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11379 12734 1743 1 1 1 14133 15579 1 1 1711 1 20769 21449 1 1 10169 10953 8268 8488 1 1 7084 8749 1 1 6912 7531 13938 15275 8422 7797 6102 6405 2236 2550 1 1 1 1 1833 2478 1 1 545.35@1.1323514 2643 5948 1 1 1 1 1 1 1 2636 1 1 1 1 6638 1 1 1 1 1 1 1 3878 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4610 1 1 1 1 1 1 1 1676 1 1 1 1 1 1 6443 6662 1 1 300.1281@1.151675 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2145 1 1 3888 1 1 1 1 1 1757 1 1 1 1 1 1 1 2398 4697 5602 1 1 1 1 1 1877 1 1 2857 3303 170.1216@1.1253505 1 1 1 1 3001 1 1 1 1 1 1 1 1 1 7208 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2885 1 1 3549 2818 1 1 1 1 1 1 1 1 1 1 C9 H24 N4 S3 1 2572 1 1 5048 6314 2521 1895 3189 1 4243 2527 18493 16803 1 1 13623 14106 1 1 18788 18337 8561 14619 16803 16802 1 1 4359 6953 12571 1 38567 35112 42229 46016 7054 8562 1 1 44751 45479 24962 25595 1 5427 1265 1 24619 24274 1 1 13140 12703 5120 12379 19969 24772 1430 1 544.3787@1.1510191 1 1 1 1 1 1 1 1 1 1 1 2481 1 1 1 1 1 1 1 1 1 1 1 1840 1 1859 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3183 2723 1 1 1 1 1 1 1 1 1 1 C19 H35 Cl 1 1 63503 1 1 1 1 1 46445 47865 69179 42400 1 1 27365 27714 58907 1 37982 1 66779 65089 19243 36359 56753 60354 1 6216 12227 42740 1 5312 1 1 68366 1 24018 1 1 1 1 1 100919 100403 117733 118322 1 3826 7416 9530 1 1 1 38574 6142 3573 1 1 1 28191 315.1118@1.1551763 1 1 1 1 2984 1 1 1 1 1 1 1 3818 3674 1 1 1 1 1 1 1 1 1 1 1 1 3467 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14555 10271 1 1 4294 1 1 1 3591 1 1 1 168.094@1.2115445 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15376 28382 1 1 11935 26418 1 1 16930 27279 1 4809 1 1 1 1 1 1 1 1 1 1 Tuberonic acid 7901 7688 4984 6535 11290 12139 4325 5051 6291 5867 16243 17861 8535 8376 9186 8845 18839 18330 1 1 10810 4127 1 1 8753 8904 11923 12467 1 10663 9131 7633 1 1 12210 12024 8125 7409 13992 15087 14362 14124 8536 8346 28209 28319 14652 15246 34071 34691 1 1 19939 19543 9444 9507 9885 10989 9990 10818 C6 H16 N6 O 11128 1 11075 9369 45258 45824 12136 11873 1 1 31084 34537 12950 1 18198 17256 33577 32442 1 1 16446 1 1 8460 1 1 18282 19544 9212 1 15852 14613 1 19738 16716 1 1 14388 16425 13253 32558 33196 17823 20063 61575 65406 13616 14136 42992 45781 12590 11929 17757 19111 13104 11836 29639 31196 8041 6700 210.1244@1.141224 1 1 1 1 4299 1 1 1 1 1 1 1 1 1 1 1 2995 1675 1 1 1 1 1 1 1 1 1 1 2629 1 1 1 1 1 1 1 2296 2903 1 1 1 1 1 1 1091 1 1 1 7930 8132 1 1 1 1 1 3589 1 1 1 1 C27 H48 O5 S4 1 1 1 1 1 1 1 1 1 1 1 1 6036 6057 1 1 7963 1 1 1 9372 12369 1 1 1 7767 1 1 1 1 1 1 1 1 18464 18633 1 1 1 1 18088 25630 9258 8772 1 1 1 1 18217 8519 1 1 1 1 1 1 15627 11376 1 1 C22 H38 N12 3508 1 6899 1 1 1 1 1 1 3832 6659 1 1 1 1 15005 1 1 7142 1 1 14898 1 6728 4682 1605 8757 9396 5533 1 4383 4085 11181 2911 9842 9693 1 1 5740 2843 3595 7538 1 1 16953 4388 2300 1 1 6124 1 1 3163 1 8454 1 5574 3149 5043 1 312.1825@1.1429873 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 70374 1 1 1 1 1 1 1 1 1 1 45570 1 52719 1 1 1 38349 1 1 45504 1 1 38814 1 39114 1 1 1 57792 1 1 1 31290 37707 39541 45669 48099 1 1 1 1 1 1 1 626.2413@1.163245 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4563 1 1 4166 13522 1 1 1 1 1 8843 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19133 1 1 1 1 1 1 1 13751 1 1 250.1229@1.1518036 1 1 1 1 1 1 1 1 1 1 1 2846 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1970 1 1 1 1 1 1 1 1 1 1 6098 5262 1 1 3169 8087 1 1 1 1 1 1 1 1 1 1 447.3227@1.1532793 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2167 1 1 1 1 1 1 1 1 1 1 358.2776@1.1558082 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3352 1 1 1 1 1 1 1 1 1 1 378.1054@1.160544 1 1 1 1 3831 3281 1 1 3900 3484 1 1 1 1 1 1 1 1 1 1 1295 1 5617 5808 1 1 3431 3389 1 1 1 1 2692 2229 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3362 2736 2907 3688 3003 1 1 1 1 2111 1 362.1917@1.127448 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2883 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7391 1 1 1 1 1 1 1 1 1 1 198.0922@1.1536938 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3366 3211 3673 3136 1 1 6379 7681 1 1 1 1 1 1 1 1 1 1 1 3358 1 1 1 1 2588 3060 1 1 1 1 204.0807@1.1706678 1 1 1 1 1 1 2924 2709 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4894 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3643 4083 1 1 1 1 1 1 3155 3334 1 1 Parahydroxyphenylacetic acid 1696 2240 4782 5399 4746 4197 3728 1 5237 1865 4636 6340 1831 5075 1 3741 8423 12569 7562 3208 2512 5607 983356 1019572 6707 4536 4427 5082 5218 4172 4229 6986 7651 3906 10805 11958 2277 14355 3456 3308 5100 4670 5381 6216 6309 6539 3712 4995 1 6094 1 3522 1 1 4904 4485 5343 4948 5665 5416 418.2646@1.1577402 1 1 1 1 1 1 1 1 1 1 3353 1 1 1 2579 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5294 1 1 1 1 4006 1 1 1 1 1 1 1 1 1 1 344.28@1.1598464 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1036 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1706 1 1 1 2057 1961 1 1 3078 3455 1 1 1 1 1 1 6688 5897 1 1 2116 3675 1 1 1 1 1 1 178.1341@1.1613239 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3571 3595 1 1 1 1 1 1 1 1 1 1 Benzyl alcohol - 1.1647297 7054 7153 7019 9593 7469 9019 9058 6619 8130 8476 11270 12720 5877 6083 8171 9057 4443 3930 10829 10185 9989 9446 10809 10366 14767 12981 10716 13845 10694 10550 10769 11022 15208 15376 30808 31521 7484 6695 14810 15268 15432 13419 33507 29970 20024 19036 13591 14204 35521 35986 7446 7958 11972 13434 13391 11931 6969 5946 17593 17693 350.21@1.1499219 1 2644 1 1 1 1 1 1 1 1 1 3836 1 1 1 1 1606 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4036 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12051 1 1 1 1 1 1 1 1 1 1 536.4027@1.1391473 1 1 1 13197 1 1 10589 18541 1 1 9288 17401 1 1 17548 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 33512 1 1 1 1 3976 1 1 1 14282 1 1 1 1 5729 1 1 1 1 1 10430 1 1 18159 1 C6 H14 N6 O 8720 10063 19771 1 11203 1 6612 7338 1 1 30482 15578 7433 10361 1 12131 3360 16916 4740 1 17287 16263 1 2327 1 1 11013 8260 20788 18900 6237 1 1 9124 8772 1 15593 15155 6642 7956 11399 1 1 1 17535 17826 7750 8003 35522 25257 7262 11888 10599 8297 5746 10554 20133 13699 7081 13019 280.1586@1.1459348 1 1 1 1 1 1 1 1 4282 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3160 1 1 1 1 1 1 1 1 1 1 142.0968@1.1278865 1 1 1 1 1 1 1 1 30441 1 1 1 4606 3988 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5670 1 1 1 1 1 1 1 1 1 1 1 1 12272 2705 40417 3802 1 1 1 1 1 1 1 1 4-hydroxy pelargonic acid 5304 3961 8119 7020 7728 6785 5858 4657 9819 9944 8807 8872 7709 5704 7068 5934 7242 8979 6244 6394 8293 7934 5855 5246 4074 4357 5779 4088 3891 5529 4677 4416 7384 9670 7898 9431 4360 3943 5231 4438 10247 9928 4946 6425 12562 11885 5373 4336 9854 9666 6830 6725 6031 6725 3340 3984 9190 8738 2849 3798 C16 H16 N6 O 6123 6087 7056 6135 5328 6110 1 3234 7574 1 1 1 5134 6403 4831 1 7490 6630 5575 4803 2499 1 1 1 5637 4826 3776 2856 1 1 5486 5213 7391 7459 6794 5570 3948 4128 3337 4563 4727 1 14375 13798 9400 9616 1 2413 8949 10059 3140 2885 2953 1 5502 5135 5061 4725 1 1 Glutaral (Glutaraldehyde) 4007 3984 8441 8076 10424 16006 1 1 14304 10613 3799 4105 2363 2880 7334 11669 2404 2814 5032 4942 4489 6152 9962 9254 4166 3756 11582 10588 12705 10163 3067 3660 7079 9296 2683 3587 2627 5721 6861 4891 4909 4506 2916 2983 6622 6932 8543 6923 13327 8965 10151 9836 7320 8695 3673 7407 1 1 11820 8789 222.8495@1.1951832 1 1 1 1 1 1 1 1 2914 1 2836 1 3092 4251 1 1 1 3081 1 2601 2945 1 3198 3139 1 1 4265 1 1 4110 6040 5932 7440 1 6395 1 7036 1 4401 2697 1 13160 1 1 1 1 5110 1 1 4183 1 3155 1 1 1 1 1 1 8679 1 190.1374@1.165 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3058 1 1 1 1 1 1 1 1 1 1 728.1652@1.1655577 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9513 7856 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6512 6542 1 1 1 1 1 1 1 1 1 1 474.3295@1.137964 1 1 1 1 1 1 1 1 1 1 10889 9187 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17750 1 1 1 1 1 1 4197 1 1 1 1 1 1 1 1 3631 5268 1 1 9036 4554 1 1 1 5858 1 1 1 1 1 1 314.2402@1.1225752 1 1 3014 16175 1 1 1 1 34603 7342 1 12711 33354 1 1 2832 3519 1 39616 1 8774 1 31510 40101 44597 8330 1 3792 1 1 1 1 1 1 5384 2133 1 4141 1 1 12145 8534 39858 42127 3266 1 1 1 1 6429 42735 1 1 1 4347 1 4699 1 1 1 332.1613@1.1573975 1 1 3445 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1994 1 1 1 1 1 1 1 1 1 1 256.2348@1.1547577 1 1 1 5185 1 1 1 6154 1 1 1 1 6529 1 1 1 3598 1 1 1 1 21222 7025 1 1 1 3603 1 4388 1 1 1 1 1 5242 1 1 1511 1 4707 1 1 1 2264 4437 5043 1 1 1 7545 1 4004 1 1 1 1 1 2820 1 1 HYDROLYSIS PRODUCT OF BUSSEIN 1 1 12577 11451 1 8727 1 1 57605 59688 1 1 11346 11454 15783 16693 7843 8115 7099 6293 5488 5824 92035 80922 32953 35398 1 1 13453 12067 21316 23422 76517 76668 26569 26204 5858 5204 1 1 54869 53521 11443 12177 25085 25635 1 1 90014 93964 53317 52202 79265 88731 24024 22125 7044 7322 1 1 550.3466@1.1382687 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4549 1 1 1 1 1 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1491 1 2623 1507 1313 1 2463 2060 1 1 1 1 2729 2858 1 2088 3181 2693 1 1 1 1 3186 1 2241 2588 1 1 1441 2656 1 2659 1396 1499 2602 3142 2269 2067 1 1 1 2059 1 2153 1 1 1 1 3001 1921 1697 1715 1991 1 C13 H25 N O3 41129 40157 32435 29415 23984 25037 35777 36565 25745 26609 12651 14752 19007 18708 35380 33849 19714 20267 18219 18062 16026 16793 22383 22567 20186 21251 18605 19069 25369 25957 10891 10749 13951 14945 19373 18909 10643 10013 13533 14310 16467 15722 17842 18141 26602 25788 14110 13441 19283 20027 14000 13632 9087 8980 10648 10786 15449 15207 11883 12665 C27 H21 Cl O2 S 9653 10650 42453 39774 16271 15564 1 1 22732 23008 1 1 1 1 33956 29444 1 1 1 1 13400 10902 32518 29859 12723 12267 2217 36328 21604 21526 12683 13866 16023 14842 1 1 1 1 19267 19712 1 1 1 1 28228 26045 19491 21481 23003 20654 29739 27860 22163 20904 13766 13060 1 1 21766 21267 Phe Arg Ser 1 1 1 1 41467 39413 57606 58998 53939 1 58965 52960 66780 61221 1 1 16728 1 73632 73238 3620 55624 75919 73527 39415 1 40019 41951 51198 50549 50740 50529 11118 10650 54590 1 1 1 1 43553 70697 67436 4795 18547 24135 23868 42750 1 61615 63018 34296 28672 3443 38430 1 1 62718 68290 1 1 C37 H50 O6 S2 14851 14517 14858 13716 8449 8412 10754 10039 5940 5765 6514 6857 5238 4889 5712 5808 3330 3238 4763 3997 6139 5531 5852 7192 6018 5813 6307 4629 5298 4234 8793 8837 5891 6293 7017 7595 8361 7751 8839 8311 3370 3244 3713 3630 3733 3912 8518 8099 3770 4457 3334 3572 2233 2031 8731 9588 1 2163 2954 3196 C20 H37 Cl N6 O2 61455 60703 48942 44490 18035 17490 18140 17197 43505 43960 29609 26680 54252 52865 73216 70000 22100 23529 10964 11225 34303 34779 31041 27862 32811 32988 19862 20845 29171 27366 42153 41666 18752 20558 64404 65696 23417 24953 66642 64988 112691 110782 29034 32585 18039 19151 66951 67069 23203 24762 58203 61206 46366 42997 42552 43770 73112 69238 31670 32904 C17 H27 Cl N6 O3 3742 3008 103921 101712 47121 48318 69918 70803 77701 78755 70887 69777 93527 91526 76097 70319 34497 36381 79812 82985 74087 74620 82147 80658 54141 57246 56693 57493 95948 93806 78208 77070 15680 16176 65303 70820 80338 80955 59553 64120 106393 101331 251039 252238 36059 35885 62578 63807 62301 65079 43057 42066 55244 55051 79944 78570 75508 80037 49123 49236 Nitrofurazone 21138 19453 20875 18740 8109 5288 16607 16168 13703 12525 16301 14088 18345 20960 7830 1 4005 5001 3559 5066 14054 14681 1 1 1 6823 1 1 1 1 4678 3954 1 1 4314 5457 5199 7440 1 1 1 1 1440 16356 1 1 2271 2037 7178 5654 1 1 8457 1925 4033 3193 1 1151 1 1 152.0564@1.1956344 2202 2094 1 1 1 1 1 1 5113 2353 1 1 2686 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2127 1 1 1 3685 1 1 2854 1 4125 4008 1 1 1 1 1 1 4193 1 15404 11732 1 1 5542 8287 1 1 1 1 1 1 477.9368@1.1947294 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1664 1974 1 1 1 1 2054 2631 1 1 1 1 1 1 1 1 1 1 482.332@1.1970588 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2691 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3707 1 1 3150 1 1 1 2195 1 1 1 652.2165@1.198799 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3049 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2500 1 1 1 1 1 1 1 1 1 1 144.078@1.2027959 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 C12 H17 Cl N2 O7 S 6153 6728 8213 8165 7057 6782 6383 6579 6951 6198 10485 10147 7843 4868 14017 11982 5701 3387 2946 2798 8512 8270 7248 6784 8270 8773 8523 8145 8717 8293 8744 8803 6844 4764 8801 10429 6844 6125 9594 10093 8108 7525 12778 12248 8523 8426 10569 10216 10721 12422 5747 3449 7609 6906 8847 8641 6211 6556 7626 8126 270.1357@1.0906866 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2241 1 1 1 1 1 1 1 1 1 1 215.149@1.1900109 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1898 1 1 1 1 1 1 1 1 1 1 1 1457 1 1 1 1 1 1 1 1 2833 2772 1 1 1 1358 1 1 1 1 1 1 1 1 1 1 C22 H40 N2 O S4 1 1 27752 25099 10845 11021 14855 15095 11762 11869 14037 12638 14713 13742 10260 10159 4930 5179 15418 13694 13377 12955 13839 14285 7420 7738 7505 7306 10247 9787 8295 9224 1 1 8371 9286 8297 8064 5914 6466 12076 11079 3810 3818 1 3503 5949 6236 7621 7489 3664 1 4584 4591 8511 8285 7010 7829 5537 5865 C21 H31 N O8 1 1 9696 12346 4906 6856 12881 14116 15205 12873 8197 10406 16397 15687 8692 8944 4571 4676 15283 18015 12100 11784 9709 14076 6926 6225 5264 1 7362 7243 7708 5497 1 1 1 5930 9005 6929 3667 3923 1 9308 13267 12813 1 1 4226 4550 6330 6113 5009 1 7217 3062 6155 7286 8681 6670 5033 5254 396.0137@1.2012274 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1939 1 1 1 1 1 1 3118 1 1 1 431.9894@1.2016284 1 1 1 1 14792 5336 1 1 1 1 1898 5179 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 44814 46988 1 1 1 1 1 25654 1 1 1 1 1 1 43546 42721 2043 1837 Fluorescein 3542 3149 5412 5079 4821 4241 3863 3753 4225 3690 6058 6354 4664 4151 8366 8171 3278 3408 2420 1 4815 1 4617 5025 5606 5347 5332 4942 4830 5116 5313 5642 4840 1 6647 7211 4312 3979 6570 6549 5047 4750 6421 6476 6583 5987 6008 6436 7327 8933 1 3641 4910 5159 5089 4638 4540 4454 5833 5488 196.8176@1.2088118 83691 79632 64845 1 84774 1 99486 1 106740 109510 114593 115615 107982 121333 118326 120712 124266 133646 103660 103785 136487 132967 123751 138603 152832 141553 143519 139949 149225 148188 155448 165730 1 155862 183227 177057 155495 154569 164985 168912 223452 205656 193327 190136 191005 207286 152732 152084 223602 200497 195711 206641 203735 208040 154132 165766 205644 233657 199711 210442 161.8488@1.2112849 1 1 1 1 1 1 1 1 40836 43105 1 44184 1 1 1 1 47444 52648 1 1 1 60846 1 1 68417 1 61515 66983 74203 77223 79801 91702 75403 74849 97560 89546 80033 78223 86571 80181 100613 104662 156018 146767 70978 71807 77672 79319 109776 110101 109264 117817 115951 117419 76112 94745 121860 119041 111602 110213 447.108@1.120505 1 1 1 1 1 1 1 1 1 4537 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7014 5552 2038 3615 2439 1 1 1 1 1 1 1 1 1 1 1 1 1 4518 7791 5588 1 3223 3596 5475 6228 5285 1 1 1 1 1 3717 6318 m-Salicylic acid 24692 25438 13536 11856 4213 4682 3544 1 3306 4459 5365 4082 23707 22682 7037 6075 12350 1426 4780 4871 3002 1 1 5671 12941 7553 2922 4206 5872 1 1 1 1 1 7872 5859 3966 1 3324 2370 1 1 5049 4805 1 2468 2663 2206 1 3812 1 1 1 1 1 1 1 1 1 1 344.1468@1.299436 2981 2614 7341 6656 1 1 3794 2717 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5622 5524 1 1 1 1 1 1 1 1 1 1 5698 5329 1 1 1 1 1 1 1 10108 5582 2526 1 1 1 1 1 1 1 1 1 1 260.8226@1.1888422 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3460 1 1 3147 1 3529 1 4275 3711 3508 1 1 1 1 1 3589 3606 1 1 4476 1 1 6092 1 1 4031 1 3890 3844 2489 3795 5671 1 1 1 3741 256.8288@1.2373304 5401 4877 4560 4997 4666 5390 5746 5853 12727 13475 5855 5965 7126 5451 5698 6969 6240 6287 6384 6179 17335 19159 6179 6736 17099 7954 7443 16804 16356 15879 22541 18708 19945 20072 25733 24359 26255 26984 18233 8067 31242 31212 60251 57269 36001 36882 20432 8248 28397 23229 26934 22078 26184 33767 19479 9426 26547 30029 28301 23210 220.8519@1.237509 4200 3599 3659 3523 3727 3664 4422 5405 5765 5374 5361 4740 5586 6857 5715 8663 4468 5077 4758 5091 5842 9480 5938 6017 10785 10565 7026 10098 12275 6839 12020 7716 15539 14352 8975 15843 15080 16765 7769 12539 17849 17055 37412 35650 21656 24341 7004 11483 17594 16695 17720 15251 20923 18998 14055 13727 18034 17044 17152 17113 268.1314@1.2395016 11288 1 1 1 1 1 1 1 1 1 13485 1 1 1 1 1 1 1 3559 1 1 1 1 1 1 7423 1 1 1 4100 1 7489 1 1 11992 14940 8589 11128 1 1 7195 8546 1 1 9482 1 16058 1 24855 28801 1 12463 1 12461 1 1 1 9574 1 9262 186.1128@1.1800314 1 1 1 1 1 1 1 1 5039 5162 1 1 1 1 3657 3373 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2428 1 1 1 1 1 1 1 1 1 1 226.1175@1.2004232 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3440 4369 3529 1 6427 11096 8228 1 1 1 1 9536 1 1 2595 1 1 1 1 1 1 1 1 1 1 1 1 1 3867 1 1 8034 7083 1 1 1 1 1 1 1 1 1 1 236.1028@1.22214 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5590 1 1 1 1 1 1 1 1 1 1 301.0473@1.1652857 1 1 4206 1 1 1 1 1 1 1 4019 3998 1 3124 1 1 1 1 1 1 3194 1 1 1 1 8743 1 1 1 1 1 5156 1 2443 1 4154 1 1 4487 4458 1 1 7405 3152 1 1 4865 7518 3953 3331 1 1 1 1 1 5309 1 1 1 1 181.108@1.2857085 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2600 1 1 1 1 1 1 1 1 1 1 2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid - 1.263546 1 1 6676 7561 4769 9878 6813 4946 7229 3860 1 1 1 1 1 1 56761 57667 21453 16608 1 1 72626 76513 10509 11068 11314 7898 60899 58793 1 1 25484 26512 20201 24377 1 1 26233 28810 3971 1 30147 30934 34646 29124 26449 29153 22677 28440 10152 9251 1 1 1 1 11036 10423 7596 6765 228.1343@1.2364129 1 1 13544 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3605 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7295 6896 1 1 9878 6831 1 1 1 1 1 1 1 1 4317 6087 154.0982@1.2728635 1 1 1 1 1 1 1 1 1 1 1 6482 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4817 8453 1 1 1 1 7434 5073 1 1 1 1 8724 10509 4282 5658 1 1 4931 5820 7529 10403 2824 21680 1 1 1 1 1 1 1 1 1 1 79.9261@1.2169249 1 1 1 1 1 1 4999 5365 1 1 74575 1 39331 1 1 1 91629 37188 1 1 1 1 3240 5679 1 1 1 1 4409 1 1 1 4876 1 5276 1 6417 6389 7208 6041 1 6455 5619 7799 2438 1 5508 6558 14561 9223 1 1 1 5515 1 1 1 1 1 1 3E-undecenoic acid - 1.2666442 7380 5797 3993 5619 1 1 1 1 1 1 2578 1 2144 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3352 1 8437 9654 1 45398 1 3328 8393 9915 2070 1 6606 9620 11242 12680 9922 10066 6918 8121 3542 3713 5514 3748 1 3042 1 1 1 1 1H-Imidazole-4-carboxamide, 5-[3-(hydroxymethyl)-3-methyl-1-triazenyl]- 1 1 1 1 1 1 1 1 1 1 22989 18542 21015 1 17660 1 16219 16310 9122 9324 1 14219 16249 15982 1 9935 43899 44864 14259 13144 18631 13611 46756 46309 1 11574 1 1 68199 80423 41745 42967 1 1 48104 46757 68866 77617 58614 49034 6795 1 1 1 16700 12225 24685 23957 1 1 221.0677@1.234497 1 1 8100 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3910 1 1 2617 1 1 1 1 1 1 1 1 1 1 934.9971@1.2756423 20969 1 11704 1 1 1 2153 20258 1 4936 18824 12853 3746 18211 14513 1 13842 1 1 1 1 15774 7350 3730 6506 6464 1 14202 5135 8990 8056 12583 12108 1 1 14238 2464 6299 5895 6872 9098 1 12680 13607 1 9523 5909 9069 8893 5463 1 6855 4773 10654 12430 13566 11116 1 4878 5020 7-Hydroxyoctanoic acid - 1.2738136 1 1 3683 3294 15201 17316 4353 4777 1 1 8360 8201 3254 13448 5689 5289 8528 1 1 1 3674 1 1 1 1 1 1 1 1 1 4902 1 4994 5708 3295 3789 1 1 4157 1 10094 1 1 4053 20505 18621 1 1 9246 10392 1 1 1 4367 4660 4574 5413 7423 1 1 883.9999@1.2938477 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3198 1 1 1 1 1 1 1 1 1 10789 7549 1 1 8173 4356 7810 1 1 3792 1 1 4112 1 1 5312 5160 7820 8983 1 1 1 1 6447 3486 10620 10308 4338 4155 7955 6778 1 7166 7996 9996 62.996@1.2842175 26237 23071 10014 20181 1 1 31119 28835 18838 1 26671 21250 1 27897 20685 1 28476 1 1 1 1 18421 6979 1 24705 10468 1 1 9638 7964 1 1 14206 1 8796 16574 1 20714 25537 27937 20563 16479 26219 28392 1 1 23050 30854 1 13062 1 1 31668 9501 20787 1 17724 1 5346 1 2-Propylglutaric acid 8803 8280 10627 10626 8042 7979 12382 6446 10501 10051 12888 12290 7151 9590 9276 7886 10212 9830 4708 9693 9823 8121 6092 9629 6937 8027 4362 1 9854 9751 6323 6534 8709 13144 11278 10151 6644 5595 8205 7658 12627 11835 4737 12052 21001 22131 8352 9614 19035 18938 5371 8715 9624 7861 5330 7400 10010 10521 6910 6856 82.0431@1.3826286 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13296 1 1 1 1 1 1 1 1 1 1 188.9482@1.199095 11742 1 1 1 1 8350 8026 18104 10066 13368 18818 22223 1 1 54876 15873 2585 10556 1 1 1 4360 8690 1 1 13136 1 11645 12429 12750 1 1 1 11557 1 10956 1 1 10194 1 1 9875 1 4430 1 12913 1 16776 17300 10888 1 1 1 5018 13248 1 1 1 1 11698 184.0705@1.2884597 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5461 5865 1 1 1 1 1 1 1 1 1 1 318.1197@1.293123 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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1 1 1 1 1 1 1 1 1 1 1 3321 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8203 4526 1 1 1 1 1 1 1 1 1 1 D-Leucic acid 13789 14474 17318 17739 19765 21583 14586 15322 11902 11806 23592 22790 12720 13540 17165 16996 24487 26908 12957 12067 14931 15739 13574 14016 11016 8362 12351 13857 13740 12551 13745 12838 22334 22198 15519 15024 14696 14713 14643 12789 26121 27010 26136 26520 37859 40293 13633 12961 30780 32740 11138 11251 16248 15789 13331 14622 23661 24342 9448 9678 C6 H7 N5 O3 8348 8333 6333 6127 6317 6478 4748 4019 8134 7756 10342 10126 13095 14055 11143 12286 1 1 1 1 4837 4613 11215 12364 1 1 1 1 1 1 14716 14652 3230 1 16280 14811 10683 11515 39015 41456 14908 14550 7566 10659 1 1 38446 40239 94225 101002 1 1 32054 34199 14914 15410 1 1 13716 10636 180.1778@1.3458892 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3658 3935 1 1 1 1 1 1 3245 1 4429 4246 1 1 1 1 1 1 1 1 1 1 123.0419@1.3448939 1 3766 1 1 1 1 3612 3059 1 1 2354 1 1 4075 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2817 1 1 1 1 1 1 2364 9385 1 1 2720 3798 1 1 7692 7120 11546 7669 1 1 4195 1 1 1 1 1 1 1 182.061@1.4090036 1 1 1 1 1 1 4069 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3499 1 1 1 21782 1 4552 4378 1 3320 3773 1 1 1 5157 1 1 1 1 4842 4734 D-Glucose 142607 143503 90806 106470 24777 31805 162954 165521 71931 77498 135404 126447 157326 164220 140051 141119 16633 20817 56562 56832 23347 27008 152117 159173 3930 1 7457 8085 1 1 164794 167079 12146 12865 96447 98479 77025 90830 355256 365863 74316 77295 163928 1 4846 5188 367057 370806 360159 426718 9117 12418 175452 143552 159199 149479 15612 15046 96136 107920 165.041@1.3301455 1697 3178 1 1 1 1 3164 3781 1 1 1 3056 1 3882 2934 1 1 1 1 1 1 1 2832 1 1 1 1 1 1 1 1 1 3241 3706 1 2485 1 1 8410 8329 1 1 4131 3956 1 1 7949 8461 10104 8952 1 1 4563 4615 3488 3534 1 1 1 2768 142.0953@1.3364336 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7217 11827 1 1 1 1 1 1 1 1 1 1 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3452 1 1 1 1 18207 13057 1 1 12332 11027 1 1 12537 14976 7993 8823 1 1 1 1 1 1 1 1 4183 1 140.0332@1.4022863 8025 1 5149 3845 1 1 3316 1 4969 4478 1 195602 1 1 1 1 1 1 1 1 4315 5239 1 1 3656 3811 1 1 1 1 1 1 1 1 1 4746 1 1 1 1 9217 1 8978 6442 1 1 1 1 132312 6672 1 1 24225 1 1 1 4271 5440 3048 1 Hydralazine 1 1 4652 4036 5514 6484 5302 6420 7574 7901 1 8254 1 1 4433 4790 1 6737 2792 3778 2125 1 6373 6558 3192 1 1849 1 1 2304 3702 1 6518 2749 6340 8590 1 1 6433 5397 6909 9316 7877 7832 11691 10761 8275 2376 11956 13686 5916 6336 3614 3648 4730 5249 5143 4503 6518 6201 Sulfadoxine suflate 20118 18236 17439 15259 3718 1 14036 13100 9002 7983 13750 14968 17859 16521 1 1 3877 3955 1 1 12950 13236 1 1 6483 10464 1 1 1 1 1 1 6949 6240 12929 12716 1 1 1 1 28645 28070 38744 38789 1 1 1 1 9920 9389 1 1 9731 10174 1 1 18881 18365 1 1 318.1206@1.3851322 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6042 1 1 1 1 1 1 1 1 1 10896 10398 1 1 1 1 1 1 8011 8086 1 1 1 1 1 1 8647 8079 1 1 1 1 1 1 1 1 1 1 Lactaldehyde 47351 50009 73702 71274 90072 89977 68574 70449 113269 115586 77045 78316 57537 56485 94840 96659 78973 79472 49313 49437 76940 77469 73684 70693 93050 91725 61149 62771 73425 77018 96101 96258 99949 98376 94087 101843 80857 81196 105365 105618 111133 107943 124469 125001 92574 93751 109068 108264 157507 152851 85757 86523 74769 75066 94277 97129 82410 81125 47329 48191 Glu Tyr Trp 45064 42972 42670 36650 17828 16996 40483 35626 30377 28575 15236 39434 41271 39115 14101 11789 18323 19600 13449 13599 34173 34546 13477 14416 27466 13246 1 1 1 1 7729 7346 10795 11245 15673 15643 6132 6643 1 1 25601 25853 30231 28384 1 1 1 1 15138 16206 1 1 12342 13942 7647 6132 15961 17602 1 1 105.0502@1.4102037 1 1 1 1 1 1 1 2964 1 1 1 1 1 1 1 1 4040 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9343 1 1 1 1 1 1 1 1 1 1 104.1325@1.5168889 15079 15146 1 1 8173 8303 5692 5353 4550 4896 7680 6824 16445 16499 4169 3812 1 1 7756 7589 11060 11403 1 1 1 2608 4449 4843 1788 2648 1 1 1 1 5782 6128 4629 3965 4241 5212 11242 10232 16480 16533 1 1 5242 5035 3014 2722 2899 3192 5453 5390 1 1 1 1 1 2404 C5 H4 N4 O4 340306 337041 325995 288344 139675 136949 281195 265708 200122 196727 280292 285750 293436 308011 85061 89006 128993 117238 102250 97890 273746 268800 83961 84896 171126 229110 8631 10168 53551 57855 91355 82763 146664 143991 227424 231099 90285 88323 5867 1 419213 419835 485642 495006 50647 66218 6050 5605 204345 199787 62724 54273 187426 174205 87442 90695 281865 284972 8268 8653 C10 H4 O S2 13908 14641 18589 18103 18632 17579 18148 19295 25074 22750 19146 2647 13806 15350 21115 21553 13962 14627 11862 13571 15937 14680 16942 16437 20275 18712 11688 13336 18207 15826 20086 21663 18422 17356 18478 19341 20731 21084 19755 23761 16637 18711 21189 20352 25315 25504 23719 22928 20371 20240 15714 15818 15749 16808 22082 22678 14249 12565 11052 10080 C3 H3 N3 O 22573 21573 21733 17631 9093 7785 18627 18536 13093 13489 17539 18636 19498 19547 6438 6310 1 9080 7413 6754 18095 18500 6308 6414 11215 12739 1 1 4149 1 6212 6551 9536 10852 14976 15616 6041 5360 1 1 25842 24900 27852 27509 4689 5016 1 1 14453 13662 4791 4150 13313 12875 6885 6267 17741 18575 1 1 C16 H26 O2 S2 8857 1 3493 1 21813 16315 1 1 14036 16838 11581 9621 1 1 5973 14058 1 1 1 1 1 1 21868 17899 1 11130 1 3122 1301 17354 11234 10789 1 4799 1 1 5744 1 4959 5396 1 3223 1 1 8991 1 4232 29602 1 7042 23767 7885 9221 1 1 1 1 1 11149 8156 C3 H2 N2 O2 23783 22832 21094 19375 13031 13550 26660 19181 15800 18394 26235 20912 27692 28323 3279 5464 8941 9179 7823 12365 24381 24790 7767 10088 12037 12261 1 1 4885 7280 10242 10148 10925 14759 15576 22035 9814 10371 1 1 28552 25466 27565 30988 8787 9165 1 1 18955 21175 1 6318 14618 19054 6859 10158 18944 18374 1 1 C5 H10 O2 S2 17131 15452 14745 12441 4434 3950 12873 11303 7153 8558 11612 12140 13339 13781 1 1 1 4371 1 2789 10797 12371 1 1 5692 7224 1 1 1 1 1 1 5667 5913 12475 7894 1 1 1 1 17539 18988 20624 18800 1 1 1 1 7782 8465 1 1 4948 5170 1 1 11096 11657 1 1 216.2028@1.5199288 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7521 7254 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13413 12527 1 1 1 1 1 3726 1 1 1 1390 2716 2451 2836 3659 2124 1919 1 1 1 1 1 1 4761 5327 1 1 O-Desmethylnaproxen - 1.3940506 11397 11437 18322 16922 16720 18720 19399 19380 35789 35983 28562 29712 15795 16492 45730 48109 20632 18834 9642 9620 19980 22965 30512 32202 37903 46124 26007 26567 34832 33202 69496 70918 53505 55429 66873 68823 50874 48890 140331 143722 85396 88367 115472 113054 44914 44604 145401 146329 183648 182241 58468 58165 49335 49801 72687 71725 46235 45340 41388 43729 C4 H3 N3 O3 43387 41266 42579 36676 17152 15915 35563 35531 28509 28246 38225 37408 38985 41399 13214 13263 16810 15706 14127 13681 31991 33163 11726 12188 20886 25466 1 1 8846 8440 13128 12398 19974 18410 28716 31228 12801 11558 1 1 58113 55130 56467 56490 10705 11833 1 1 29391 30567 9264 9168 24616 27251 11678 12495 35436 35499 1 1 C9 H14 Cl N3 O 2660 2752 4082 4588 4382 4535 1 4090 8837 7962 7124 8106 3561 3950 10492 10989 4306 4462 1945 1 5183 5381 7216 7433 8305 9979 6151 5660 7818 7901 15701 16622 11512 12400 15150 15671 11688 10996 28925 30593 19380 19814 23356 25312 9752 9354 30862 32666 40693 39586 12491 12861 10743 11268 16392 15880 10034 9981 9397 8693 C6 H10 O S 1 1 1 1 1 1 3293 3087 2297 3618 1 1 1 1 4333 4578 1 1 1656 1 2824 3232 1 1 3210 3441 1 1 3182 4912 4773 6775 2465 2860 2565 3444 2590 2677 13317 9583 5922 6399 7308 8809 3774 4649 14862 15591 14297 13239 3786 3362 4387 3561 5286 4553 3315 3604 4637 4480 273.0058@1.4337887 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4297 4107 1 1 1 1 1 1 1 1 1 1 129.0471@1.3968557 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2980 1 1 1 1 1 1 1 1 1 3615 3821 1 1 1 1 1 1 1 1 1 1 C3 H3 N3 O2 11218 10249 8862 7983 1 4484 8535 7162 6174 1 7995 10418 9409 7213 1 1 3848 3869 8832 1 5983 10013 1 1 8140 5933 1 1 1 1 1 1 1 4068 7806 7263 1 1 1 1 11530 10815 12329 13582 36432 8860 1 1 8145 6688 1 1 6477 7247 1 1 7952 9377 1 1 C15 H24 O S2 5592 1 8996 9121 1 6286 1 1 5568 5394 10806 11859 1 1 14350 16683 1 1 2764 2925 1 1 7852 9679 1 1 7266 5722 1 1 8747 10575 6924 6332 1 9128 1 5539 12943 13522 1 1 1 1 4898 7319 15112 13453 20691 17693 9204 6879 9724 10403 8584 6578 7996 1 14755 13614 C27 H40 O6 S2 22592 22730 22195 18943 9875 7104 22872 22268 14231 15100 20529 23328 21546 21692 7459 7427 9958 8262 8286 9399 19526 21286 4498 7277 15318 7070 1 1 1 1 1 1 1 1 9658 9186 1 1 1 1 13485 14020 16022 14753 1 1 1 1 6399 6290 1 1 7847 4326 1 1 5943 9624 1 1 112.0194@1.3824936 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3438 1 1 1 1 1 1 1 1 1 1 118.0625@1.3953899 1 1 1 1 1 1 1 1 1 1 1 1 4106 4292 1 1 14186 17973 1 1 1 1 1 1 1 1 14497 44003 1 7420 1 1 9940 9891 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14523 34813 1 1 1 1 1 1 18222 17640 1 1 230.0886@1.4068185 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6407 1 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4651 1 1 1 1 1 1 1 1 1 1 C27 H34 N4 O2 S2 41697 39090 37471 34104 16826 15565 39187 36499 25544 25383 38054 38663 36707 36202 1 12898 16539 16873 14872 4333 32526 31292 13880 13175 24140 12439 1 1 1 1 6822 1 11456 10473 13922 14964 1 1 1 1 24586 24940 28152 26982 1 1 1 1 14783 8261 1 1 8477 13176 6166 6282 16516 17059 1 1 243.0619@1.4143753 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5006 6005 1 1 1 1 1 1 1 1 1 1 294.0775@1.4319832 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1863 1 1 1 1 1 1 3974 2974 1 1 1 1 1 1 3610 4151 3826 4008 1 1 1 1 1 1 1 1 1 1 672.2378@1.425175 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8049 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7909 10023 1 1 1 1 1 1 1 1 1 1 202.9638@1.3652925 5542 5339 1 3744 1 1 5544 5794 1 1 1 6087 5381 1 9569 1 1 1 1 1 1 1 1 2475 1 3418 1 1 4111 5684 6660 1 1 1 1 1 1 1 5328 5974 4271 4594 4354 4972 1 1 7752 4385 1 7794 1 1 1917 5169 5664 1 1 1 4574 1 272.1598@1.4044693 1 1 1 1 5393 5458 1 1 1 1 4817 4815 1 1 1 1 11775 10193 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10656 11528 1 1 1 1 1 5278 1 1 1 1 1 1 24187 26757 1 1 1 1 1 1 1 1 1 1 368.2166@1.4243662 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13276 12792 1 1 1 1 1 1 1 1 1 1 C16 H26 O3 S - 1.3791782 19950 1 10074 20484 1 1 4734 1 1 17591 1 20341 14231 1 1 1 18179 1 1 1 1 1 1 1 1 1 1 1 4061 21209 12047 19572 9462 1 1 6514 1 1 16497 22555 1 1 12928 3638 15581 1 11684 11237 12340 16087 1 1 13600 2228 12247 13245 12385 1 1 8920 158.9392@1.4650981 3737 6853 4942 8831 1 1 2640 1 1 1 6226 2972 1 3114 1 1 1 1 1 1 1 5542 1 1 1 1 1 1 3517 1 1 1 1 5310 1 1 6679 6865 3638 1 1 1 3978 1 1 1 6859 6341 6271 7583 1 1 1 2873 1 5655 1 1 1 1 159.0276@1.3994629 4903 5215 1 1 10120 3211 1 1 1 1 5158 5058 4861 2481 7492 6228 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5017 5413 7137 7799 34489 58553 1 1 6449 5711 1 1 1 5339 1 1 1 1 1 1 C3 H4 N2 O3 7604 7382 1 1 5987 1 9508 9022 8455 5292 8807 7526 5099 9830 2518 1 1 1 1 1 9242 10948 1 1 6428 1 1 1 1 1 1 1 1 1 8173 4210 1 1 1 1 1 16246 13480 10301 5827 37650 1 1 8501 12356 4532 1 5584 6421 1 5868 6280 1 1 8959 232.9384@1.4452038 7222 1 1 5813 1 1 2775 1 1 1 1 1 1 1 11372 1 10871 1 1 1 1 9250 6696 1 1 1 1 1 1 4921 1 1 1 6999 1 1 1 1 1 1 1 1 5333 6290 5113 7586 9522 8967 1 9785 1 6418 1 6160 7604 1 1 5747 7394 2602 246.9538@1.3976307 5339 6264 1 1 1 1 6223 5943 1 1 1 4608 1 1 8641 1 1 1 1 1 1 1 5213 1 1 1 1 1 7306 1 4184 6048 1 1 1 1 1 7197 5409 7223 1628 1 1 1 1 1 3812 7119 9412 8319 1 1 1 1 5885 4425 1 1 7261 9210 202.0344@1.4580531 1 5540 1 3714 1 1 6716 1 3568 2770 8462 10044 2098 1 6764 1 1 1 1 1 1 1 1 1 2272 1 1 1 1 1 1 1810 5867 1 1 12618 4857 1 1 1 23019 9643 1 5915 1 1 1 1 6607 19505 1 1 9785 2562 1 1 1 13378 1 1 122.0368@1.4383917 12034 15003 1 1 1 1 3319 9388 1 1 6354 1 20382 22288 1 1 1 1 1 1 1 1 34992 35828 1 1 11457 12780 1 1 28749 28415 78808 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3617 1 1 4017 5228 3594 6775 6422 7923 8622 8652 8403 7558 5099 4801 7510 7824 3328 8688 3113 8306 8670 7315 3156 5034 7164 5468 10500 9446 983.994@1.3713923 22678 19470 24867 46881 1 1 36521 1 1 58755 30763 42767 61703 79620 28639 1 20762 1 62549 59785 54810 39387 21082 44700 23124 24592 1 53958 68658 25045 23419 42467 1 51986 65604 84857 55588 49882 1 17034 83634 76095 40597 37069 46708 60145 28532 64581 56652 51888 99258 104151 58869 10031 42701 29929 82327 73055 93429 73367 246.1456@1.443723 1 1 1 1 3267 3639 1 1 1 1 1 1 1 1 1 1 2745 2816 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13163 10969 1 1 1 1 1 2928 1 1 7338 7725 1 1 5757 5601 1 1 1 1 1 1 1 1 1 1 101.9405@1.4543672 45074 46300 21436 33596 14955 19292 25824 12231 11872 9511 37063 15171 26546 35696 43920 46665 23343 23273 25840 25362 1 12792 26139 26927 7933 22031 30013 27509 32870 32596 28838 20139 24242 27628 23917 32529 40377 44562 38135 35453 34063 28880 37103 41786 39144 36302 35576 37007 38886 43399 30296 30516 26615 33072 27559 30220 30320 29690 39402 29803 413.0679@1.4483457 9294 5700 1 10483 1 1 1 1 1 1 1 9177 9122 1 1 1 1 1 1 1 10375 8296 1 1 2425 4967 1 1 1 1 1 1 2156 1 7773 6154 1 1 1 1 8533 13155 15061 11998 4226 3164 1 1 1 3968 1 1 1 1 1 1 5466 11143 1 1 Glutaral (Glutaraldehyde) - 1.4571375 8847 7306 5467 12359 1 5988 9992 13288 6504 8078 3620 3528 5672 1 15442 17211 2664 2587 1 10419 9193 4402 4974 1 5534 11057 7446 7404 7975 6362 1 12303 11705 11023 11771 1 10585 8882 1 16420 5673 5771 88971 101879 1 3552 8176 24759 6360 5687 4853 10151 4499 4486 6160 1 4483 14313 13637 1 934.9968@1.4432217 18466 21073 1 16814 1 1 17122 1 1 17953 14795 14541 16825 1 1 1 12838 6538 11673 1 1 3910 7667 5857 4342 6443 5828 1 7524 2044 1 1 7802 10379 9666 6871 7684 8368 8448 10451 11517 8450 8042 11036 7092 9782 10027 1 11167 9056 6273 1 7102 9203 4209 1 6398 3689 1 6967 584.2576@1.452 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8063 1 1 1 1 1 1 1 1 1 1 128.0806@1.4349159 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6869 4425 1 1 1 1 1 1 1 1 1 1 212.0571@1.4637173 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3170 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7484 9653 1 1 1 1 1 1 8253 6965 21972 24433 1 1 5250 4859 1 1 1 1 6575 6844 Biliverdin IX 11529 16591 12076 14698 23254 7088 12590 1 29147 26964 1 18883 31080 34444 8779 1 15290 17771 1 1 32484 16599 38208 47385 28019 24583 22637 22612 1 1 19874 23918 75455 73687 35177 33277 11524 14785 7543 8421 51428 44987 20573 22159 13193 11872 9315 7733 84910 85024 17481 11460 8764 26012 4238 24564 22713 23726 16982 15693 C7 H17 Cl N4 O2 1 1 1 1 1 1 1 1 1 1 4699 1 1 1 1 4019 1 1 1 1 5393 3783 1 4733 1 1 4784 4998 1 1 5882 5967 12686 1 1 1 8408 6801 16043 16797 1 1 2883 5122 6739 5236 16746 18408 11209 20089 1 1 1 1 6530 6130 9868 14393 7784 6704 102.0678@1.4778615 1 1 1 1 1 1 1 1 1 1 2611 2778 1 1 1 1 3874 3532 1 2516 1 1 1 1 1 1 1 1 1 1 1 1 3369 3131 1 1 1 1 1 1 4002 1 11688 11100 6274 4867 1 1 5364 6234 1 1 1 1 1 1 1 1 1 1 2,2-Dimethylsuccinic acid 4823 5102 6375 6242 7023 10996 1 4007 9787 7008 12253 10254 6011 8235 1 9675 16152 17486 9565 13994 5365 4766 5083 8028 8725 6931 4525 1 7253 7852 7269 1 10714 9432 1 5563 6820 6725 6120 1 13701 13909 4790 5636 15453 15200 7989 1 21548 20785 6405 5409 6896 5093 8066 7409 11333 1 1 8606 217.9859@1.4862003 1 1 1 2863 1 1 1 1 3787 4030 1 1 1 1 1 1 1 1 1 1 3192 2961 3692 3728 1 3260 3770 1 2949 1 1 3390 1 1 1 1 1 2648 1 1 4815 5730 1 1 1 1 1 1 1 2346 1 1 7972 8305 1 1 3745 2763 1 1 541.2291@1.5142815 1 1 1 5081 1 1 1 1 1 1 1 1 1 1 6669 8956 1 1 1 1 1 6122 8767 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6514 1 1 1 1 1 1 1 1 1 1 C5 H10 O2 S2 - 1.4894443 8705 8555 10988 8223 1 1 7942 7276 5244 4454 8008 8160 9363 9012 1 1 1 1 1 1 7970 7098 1 1 4443 5409 1 1 1 1 1 1 1 1 5582 5769 1 1 1 1 11766 11291 14748 15752 1 1 1 1 2969 3565 1 1 1 2013 1 1 5254 7766 1 1 a-hydroxyisovalerate - 1.4976814 38829 43352 61029 60845 79425 82767 31506 35120 100056 106203 37124 35131 45069 43752 47401 45514 26025 26555 46395 47432 117623 119035 63067 67571 71873 70763 84428 86107 69215 69576 77801 76651 92798 90027 79388 78510 51420 50386 61760 65045 199655 201804 62531 61568 48024 50697 62634 61723 81899 85695 74600 72772 239849 236401 77011 76122 134414 136390 64735 64898 183.1517@1.4958886 11218 7992 10987 9715 1 2359 8263 7351 1 1 5165 7549 7589 5395 1 1 1 1 1 1 6443 1 1 1 1 4062 1 1 1 1 1 1 1669 1 4878 5156 1 1 1 1 12936 9262 14173 13072 1 1 1 1 1 3171 1 1 3086 1 1 1 1 2944 1 1 555.234@1.5060986 1 28222 1 1 1 7176 1 1 19313 1 1 1 1 1 12099 9773 12413 9455 1 9881 1 26424 11436 11410 1 1 1 1 1 1 1 1 1 1 1 10351 1 1 1 1 1 11696 4666 1 1 1 1 1 6150 8596 1 1 1 1 1 1 1 8754 1 1 270.1451@1.5013418 1 1 1 1 1 5349 1 1 1 1 1 1 1 1 1 1 9249 8097 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13619 16809 1 1 1 1 1 1 1 1 1 1 5-Acetyl-4-methylthiazole 1 25431 60601 20062 1 9059 21451 22448 35095 1 49901 20992 20394 21414 1 4924 9902 1 6717 7280 21726 19222 4944 1 32503 14149 1 1 1 3970 4951 5448 5449 21371 11681 1 1 1 1 1 21094 23554 25101 29596 1 1 1 1 14055 8801 1 2519 11540 11407 12825 1 16079 13232 1 1 C3 H3 N3 O2 - 1.4966146 36088 32703 23692 31808 15431 16524 29898 28233 23039 22756 27828 34973 29003 34480 8878 10299 14134 12953 3458 12942 28659 27292 8901 10411 20730 19572 1 1 8162 9061 9379 9684 14142 13290 21741 20456 7721 7953 1 1 30875 35280 35741 40489 6177 7740 1 1 21004 18880 6764 7123 15331 17397 9760 9344 24419 25115 1 1 C22 H12 O7 59594 56593 51024 51420 19839 16799 54196 44741 33360 33664 55673 55379 58000 51204 12351 12902 23548 18776 16922 15793 44319 46131 9340 9400 30678 37148 1 1 8310 8357 14567 14484 27064 29896 45708 41833 14764 13875 1 1 80092 70105 82378 81966 11390 11385 1 1 34332 35249 7988 7703 35291 31758 13765 15576 52147 61229 1 1 C32 H15 N7 O2 S2 17431 17982 15284 13986 4012 1 13029 12772 9467 8550 15875 15389 15993 16787 1 1 5151 5455 1 4214 13735 13725 1 1 7692 13421 1 1 1 1 4276 2910 7677 6946 12385 13548 1 4143 1 1 23625 22597 32306 36181 1 1 1 1 7866 9608 1 1 11635 12187 3921 1 20257 22114 1 1 C5 H5 N5 O3 937406 965200 946377 804429 363136 327489 799673 519763 580750 572017 795906 779190 831957 849248 232340 236716 359351 367954 286871 287485 769242 764603 227548 252875 490262 551084 21010 20663 162253 172943 233063 238677 362701 359053 580314 595799 183900 220134 15863 18704 1055147 1121657 1154347 1121978 161820 156395 17331 15425 472626 484603 164029 155875 464493 467866 234322 232096 694765 700317 20322 22811 C4 H4 N4 O2 258735 261030 230107 208294 119353 87586 228348 180480 176150 176448 194445 32272 230371 241411 61265 62540 115381 111531 88742 88889 190031 187542 63395 62358 131034 157517 8267 7091 48653 43751 62316 62971 116084 113185 161661 171987 60858 70851 4780 4105 197686 286418 302400 302644 45898 48793 4774 5503 9494 146060 41585 40694 113604 114453 59058 63854 167636 185372 5872 7306 C3 H4 N4 O 11431 8165 10779 1861 2884 5831 9471 9737 6951 7395 9868 10552 9996 10363 1773 1 5161 4843 1 3200 10025 7532 1 1 3939 4852 1 1 1 1 1 1 2694 4183 4227 5636 1 1 1 1 9275 11529 9887 12896 1 1 1 1 6191 6224 1 1 5555 5822 1 1 8438 6234 1 1 C3 H3 N3 O - 1.4983003 49992 77281 52699 76907 33970 34934 71199 43011 32853 51589 40649 42272 71481 45266 21672 13405 21296 21194 28644 17360 42237 69237 22208 13223 26686 42899 1 1 10138 16420 12829 13188 22488 21683 33457 32075 13208 21938 1 1 55867 54483 95535 59172 10895 11005 1 1 40487 47103 19108 8403 25472 39340 14257 24374 55881 63573 1 1 244.1291@1.5058472 1 1 1 1 1 1 1 1 1 1 4419 1 1 1 1 1 6022 6515 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10045 9107 1 1 9520 9383 1 1 1 1 1 1 1 1 1 1 C15 H11 N5 O S 11101 11646 6027 5026 4624 5334 8109 7558 5307 5709 8550 8381 10053 9872 1 1 7092 6536 4115 1 9765 9632 1 1 4120 4264 1 1 1 1 1 1 7825 6898 4537 5649 1 1 1 1 8375 10283 10336 12347 1 1 1 1 8693 9202 1 1 4421 4357 1 1 9921 9960 1 1 246.1458@1.5193502 1 1 1 1 5735 6158 1 1 1 1 1 1 1 1 1 1 9662 10443 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3073 1 1 1 1 5677 5049 1 1 10034 14585 1 1 14967 15651 1 1 1 1 1 1 1 1 1 1 117.9354@1.5238802 22936 24792 11044 11758 18156 17438 17308 13873 11625 13506 17433 18873 17887 23522 16945 15455 34746 33249 16061 17997 17661 18412 7616 9999 8760 8907 18711 14385 13067 10690 11127 13355 30426 5897 16650 16761 17919 12158 14421 16687 19047 22366 19317 1650 28570 29260 10763 5445 12800 21069 11288 12796 18801 15843 9452 11521 6160 22235 9718 10621 445.1228@1.5287739 1 3020 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6281 4967 1 1 1 2647 1 1 1 1 1 1 1 1 1 1 4189 6052 1 1 1 1 1 1 1 1 4437 4421 1 1 1 1 5007 3716 1 1 1 1 1 1 6230 6494 1 1 Glycolaldehyde 22168 20893 6399 6848 13988 13032 10035 9694 9090 9759 11885 10749 20816 20067 7058 7487 64084 65959 11556 11731 15490 16297 3866 3101 5318 5880 7145 7591 5742 5729 5221 5084 62020 62327 9879 10374 7610 7931 8905 8457 15190 16514 18137 18336 18374 19888 7434 7276 71112 70769 5409 5485 10727 10033 5397 4951 28360 29205 4468 4427 a-hydroxybutyrate 677966 690453 151709 171721 430113 434606 324037 328340 284714 286052 406354 391155 719211 727467 260449 255522 2506837 2501598 406024 407346 532091 531550 105231 109963 180445 182089 271588 268894 190306 190137 163782 164292 2410564 2430844 335377 338564 277982 272626 288968 296643 520226 525957 709821 700477 788654 782820 290562 293959 2677628 2942367 198094 195840 324067 317456 164971 164721 1170559 1172287 167430 170467 C6 H10 O S - 1.5299017 6510 6149 1 1 4174 3963 3755 4342 2791 3346 6593 6650 9618 9852 6008 5699 29599 28688 5229 3959 7024 9205 1 1 1 4246 6284 6495 2956 1 3415 4513 39306 37081 8841 8492 5335 5965 14357 15483 12845 15310 16186 17129 16624 17363 15334 16667 58342 55973 4493 4139 7727 7900 3945 4401 24714 25567 6756 6138 129.0473@1.5310051 1 1 1 1 1 1 1 1 1 1 6643 1 1 1 1 1 7261 7081 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8586 8922 1 1 1 1 4050 4530 3508 3342 4132 4593 3854 3967 4706 4095 12884 14304 1 1 1 1 1 1 6222 6093 1 1 6-Methoxy-2-naphthylacetic acid 107897 111705 24874 24822 70343 72847 61362 62227 50661 54589 98299 96593 152097 154188 83246 83788 539225 543484 81056 81843 116147 118601 27110 28186 44019 52965 102194 106832 56958 58530 56581 58538 661971 659366 124042 127388 98364 99874 244414 258412 199006 200554 272651 270451 261265 259320 253730 254243 1019651 1044794 71557 70553 117615 116102 55945 60097 394542 394033 100671 106216 C7 H13 N5 O S 23307 23458 5709 5619 15323 16694 13933 15028 11192 10976 21450 20550 33032 32787 18176 18777 108734 113782 17105 18004 24235 25691 5982 5559 9364 12147 22153 21458 12704 11908 11971 12610 137761 135970 27148 27074 21642 21035 50712 53849 41799 42649 57080 56336 54782 54559 53783 53887 209696 213615 15227 14249 24532 25122 12613 13005 80360 82150 21515 22529 Glutaral (Glutaraldehyde) - 1.526691 9155 8917 5111 1 16171 15505 1 1 8013 11504 7644 6948 9262 10012 11257 1 15928 15454 26178 1 1 7210 1 1 4324 1 8638 6729 5770 6947 5583 5908 37304 35724 9354 8895 12297 14604 8818 7323 15954 16791 148928 147348 21348 21173 11177 1 22563 24061 6490 1 7551 8467 1 6279 12160 12400 4831 4386 144.0427@1.5083323 1 1 1 1 2978 3035 1 1 1 1 1 1 1 1 1 1 3397 3231 1 1 1 1 1 1 1 1 1 1 3626 3531 1 1 5288 4911 1 1 1 1 1 1 1 1 4171 7617 4765 6196 1 1 5242 5941 1 1 1 1 1 1 1 1 1 1 C16 H3 N O4 1 1 1 1 1 1 1 1 1 1 1 1 1 3421 1 1 6045 1 2877 1 1 1 1 1 1 1 1 1 1 1 1 1 5638 6000 1 1 1 3221 3293 3236 4867 4375 5936 5110 3995 4438 1 3807 3709 7761 1 1 4606 4623 1 1 7673 6641 1 1 925.0517@1.534036 5562 5358 1 1 1 4649 1 4042 3309 1 3819 4162 5975 6811 1 1 12431 12459 4633 4922 5851 6012 1 1 1 1 4151 4271 1 1 1 1 12963 13736 4855 5175 4244 4474 1 4271 6686 6696 7983 8129 8338 8537 4670 4430 13695 14491 1 1 1 4879 1 1 9688 10287 1 1 C6 H10 N6 O4 29392 30214 8480 8698 23203 23088 17758 16896 14923 16108 19214 19774 32435 30617 14272 15980 52797 65127 22382 21967 25648 25970 1 1 11307 11694 17688 15741 12014 11595 1 1 69853 70418 19832 18333 16343 17554 17520 1 29289 15052 31723 29870 39916 40407 1 1 74066 74616 14031 13945 1 16459 1 1 48817 50755 1 1 308.1247@1.5392833 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5086 5749 1 1 1 1 1 1 1 1 1 1 C10 H4 O S2 - 1.5342543 69961 69480 33359 31645 44321 46402 40414 44127 41888 35731 37254 48474 60267 62701 39096 39808 101927 106428 45992 49727 53919 52716 22173 22916 31292 28367 35857 36810 34193 31385 27155 28337 91543 94587 40410 41207 45640 46674 37541 40170 55387 50191 57152 56593 81330 78649 39351 38744 97136 98819 27591 27774 40561 40188 29415 29139 71357 68259 27525 25802 C11 H22 N8 O2 S2 4224 4514 1 1 3999 3922 1 1 3396 1 5464 4852 4865 5137 4134 5125 7120 7123 3231 2837 5160 5669 1 1 3005 1 4228 3758 3631 3820 1 1 8989 9990 4566 4214 1 1 1 3242 7038 7653 6613 6701 8980 9526 3061 2982 15754 15240 1 2821 5400 4104 1 1 6783 6940 1 1 C6 H17 Cl N4 O2 1 1 4257 4934 4613 1 3934 5108 1 1 1 1 1 1 1 1 72830 71644 13189 13298 3539 1 44598 44814 7161 7323 12920 13819 24372 24602 1 1 15902 15764 26545 27731 1 1 6240 7143 1 1 18037 1 14923 18693 5845 4777 11419 12341 4644 5210 1727 1 1 1 10743 12568 3760 5294 160.1089@1.5363034 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12486 13045 1 1 1 1 1 1 1 1 1 1 3-Dehydroshikimic acid 7552 7523 4723 4103 8195 8828 6336 6616 6270 6112 6840 6872 5033 8447 7040 6187 14424 5429 8078 7793 3164 7395 1 4081 4633 5940 8352 7764 5620 6147 5256 6570 14497 1 6426 5913 6268 7369 7036 8260 7434 7083 8161 7445 11111 11049 7893 8281 13877 12520 6055 5538 7297 6896 5432 5288 10615 12134 6462 6253 C13 H20 O S2 1 1 60338 61878 37622 42784 57534 56786 38390 33510 5894 3192 29775 21834 15483 13822 527853 527614 105879 106403 98576 100064 334184 331887 69619 71697 104913 107621 197304 193502 27353 24765 89134 77196 194849 199069 1 1 63786 59690 11312 8876 142262 148404 129202 126510 65884 50172 102093 100088 43092 48462 56050 43132 25879 28289 74224 84618 52160 45615 C11 H19 Cl N2 O S2 1 1 1 1 1 1 1 1 1 1 4920 1 1 1 9115 8138 1 1 1 1 1 1 1 1 1 6283 9824 6553 13770 12962 6254 6518 6950 6379 7007 7280 6754 6971 8415 6255 10406 8363 3800 6981 10266 17605 8164 7587 16437 17374 8416 12247 11631 11580 6599 8937 6197 6782 12144 8481 382.1234@1.5578628 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6851 8865 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7294 6919 1 1 1 1 1 1 1 1 1 1 207.0523@1.5766448 1 1 5408 4768 1 1 1 1 1 1 3461 1 1 1 1 1 1 1 1 1 1 1 1 1 16809 19059 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3905 1 1 11917 10240 1 1 1 1 1 1 1 1 1 1 135.9005@1.5268849 31336 12443 22096 13692 1 1 17090 62953 19904 45249 21120 34636 52804 27018 1 1 17404 33767 1 43852 16753 16357 16249 28765 1 10117 1 1 9022 1 1 6682 8065 1 1 1 1 1 11047 11449 1 1 1 1 1 1 11078 8630 1 6181 1 1 9694 1 1 1 9744 1 1 1 356.1041@1.5863574 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2790 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3774 3300 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5081 5438 1 1 1 1 1 1 1 1 1 1 109.028@1.5908308 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5671 1 1 1 1 1 1 1 1 10533 8735 1 1 1 1 1 1 1 1 1 1 1-METHYLXANTHINE 81639 72215 96856 90467 41934 42299 22492 21293 32441 32221 72773 70694 65006 68123 94365 90984 5485 6212 15538 16722 20675 22581 101690 98288 22964 27337 29093 20895 32896 33180 84352 89283 14624 20318 71996 63429 106149 108542 127529 130454 141443 141173 133743 134455 19953 21550 117507 125791 312406 318635 51060 49484 96857 96282 89604 82192 1 1 107264 109062 117.9353@1.5717595 1 1 3744 1 1 1 1 1 1 1 1 1 7574 1 1 1 1 1 1 1 5761 1 1 1 1 1 1 1 1 1 1 1 1 17501 1 1 1 1 3915 1 1 1 1 10589 1 1 1 14778 16676 14606 1 1 1 2016 1 1 17123 1 1 1 246.1416@1.5937672 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3230 1 1 1 3001 3609 1 1 1 1 1 1 1 1 1 1 541.2628@1.5887599 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4525 4564 1 1 1 1 1 1 4360 1 1 1 1 1 1 1 1 1 1 1 1 2207 1 1 1 1 4794 3789 1 1 1 1 1 1 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19479 19109 15278 18092 19865 18580 16888 18085 23256 23680 19382 13521 20651 22343 23722 23833 22998 24376 30179 30550 16161 16837 23105 23854 19288 20675 13879 16644 17709 18743 Pyrrole-2-carboxylic acid 5159 6873 6183 5883 4689 4695 1 1 8117 8654 6710 6980 7309 6660 6692 6197 5531 5599 5307 5828 8933 8585 6334 6118 9431 10091 8626 8591 8005 8518 10183 10371 8740 8335 10800 10111 8777 8267 9463 9611 7127 7817 10174 9888 12477 12198 8582 9024 13228 13484 7589 7582 11561 10585 10614 11465 7452 6886 7644 7325 C8 H11 N O5 13020 13568 12845 12681 8856 9218 6258 4301 16129 16649 13077 9846 13665 13408 12645 11604 10852 11253 10224 9889 16251 16866 10790 11393 16465 17260 16976 1 14723 13978 17789 18960 16151 17561 17929 19187 15884 14797 16187 16306 14588 13537 18708 18224 21718 23822 16830 17452 23339 21831 14093 13589 20526 19432 1 19058 12549 13147 13526 15484 Uracil 17833 13984 15651 12747 8446 11753 6955 8724 16698 17636 16131 11101 15812 16046 13875 14985 13420 12980 11102 9550 18409 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29023 39844 38951 37420 38645 25920 25184 29491 30194 555.2772@1.6257217 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2228 2591 1 1 1 1 1 1 1 1 1 1 C9 H13 Cl N2 O6 126038 129246 106125 103640 83416 82516 47006 47491 145847 142278 118505 118299 129423 127040 129200 133037 107163 107375 100455 103788 149447 148680 110925 112156 167676 210797 191660 192117 187136 188870 225955 229757 208729 210136 217015 223310 233499 233307 228880 228323 157185 158049 211870 216268 343592 340054 225339 225426 332940 340359 176937 174650 262613 256939 230851 230035 168451 168442 179844 181785 62.996@1.6186359 26278 24962 17227 15858 14698 1 15745 16570 15983 20149 18231 22404 14175 16818 19000 1 22710 20242 1 12690 22967 20565 9905 1 22227 18653 1 1 11716 12393 11212 1 15401 19410 16135 15566 19325 17634 26458 26878 12628 16252 23134 21071 20033 16442 25978 25365 23101 26110 1 1 22192 22141 11379 1 20629 20306 1 1 258.8251@1.6128166 1 1 1 1 1 1 1 1 1 1 1 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11297 11794 1 1 1 1 1 1 1 1 1 1 128.0581@1.6325911 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13676 12713 1 1 1 1 1 1 1 1 1 1 C16 H12 N2 O3 S 33234 32157 35067 32756 24663 24502 1 1 34540 33549 24675 1 25840 27274 25491 25287 1 16644 23245 23277 7213 28597 20569 21009 25167 28546 7128 28236 25015 24651 29400 29904 15300 5961 23865 22490 21070 20727 17148 15712 14196 3993 16348 15394 22059 21276 16513 16695 7031 7598 15168 13842 20550 8996 29639 29011 10805 10710 14885 14054 169.0489@1.628 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3765 1 1 1 1 1 1 1 1 1 1 141.0493@1.6311109 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11112 8287 1 1 1 1 1 1 1 1 1 1 202.9638@1.6096886 4857 1 2604 4675 3390 1 5770 2034 4513 1 1 3945 1 1 1 1 5626 1 1 1 1 1 1 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51007 14386 1 1 40461 41462 1 1 1 34295 52038 43605 1 1 59861 64935 1 1 68958 69488 49417 33573 69649 97454 1 52973 64021 68879 67644 49142 77792 1 36897 48378 83877 1 308.1159@1.635 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6801 1 1 1 1 1 1 1 1 1 1 81.9721@1.6375095 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4074 1 1 1 1 1 1 1 1 1 1 340.0627@1.6392809 1 3046 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3100 5688 1 1 1 1 1 1 1 1 1 1 Gly His 7507 8894 1 1 1 1 15711 14624 1 1 4912 5541 9237 10413 8642 9660 1 1 1 1 1 1 7290 10122 1 1 1 1 1 1 4143 10922 1 1 1 5005 1 1 28735 35872 1 1 4967 8091 1 1 14285 37254 9714 10572 1 1 9906 8528 11025 11136 1 1 1 10767 C5 H7 Cl N2 5469 2950 4250 1 1 1 7710 7439 1 1 8815 10983 3248 5942 1 4576 3870 3239 1 1 3666 2832 1 1 7649 10302 1 1 1 1 6322 6107 1 4275 6671 6521 1 1 1 1 6544 7161 6422 9432 1 1 1 1 5837 2658 1 1 1 1 8627 5484 5901 5112 1 1 190.0646@1.6338396 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4051 1 16074 16953 1 1 1 5901 1 1 15983 14933 1 6169 1 1 1 1 1 1 1 1 5105 5461 Diacetyl - 1.6494641 18164 12126 10707 8180 11064 10469 10943 14950 10824 9974 18136 15749 7861 9351 10129 8829 9838 11788 11082 1 12662 11258 1 1 15997 22159 1 1 1 1 8194 12615 12299 15479 13043 14173 9291 3415 1 1 14164 13833 17475 18449 1 5391 1 1 9420 29617 13879 1 11659 6713 9563 22238 9458 15808 1 1 Acetoin - 1.6489999 4030 4674 1 1 3420 3092 1 1 3345 1 5543 3546 1 1 4534 4314 3796 1 4665 4271 4224 1 1 1 5300 5331 1 1 1 1 5954 6563 4070 6620 1 1 1 1 1 4670 1 4078 5407 5566 1 1 1 5052 9442 12279 7075 7180 1 3038 5999 7616 5408 4214 2000 1 174.0166@1.6544751 1 1 1 1 1 1 1 1 1 1 5305 5999 1 1 1 1 1 1 1 1 1 1 1 1 3749 5505 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2568 1 4551 4436 1 1 1 1 1 2958 1 1 1 1 1 1 4221 1 1 1 160.107@1.6477096 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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8968 8921 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 58573 61057 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5259 6204 1 1 1 1 1 1 1 1 1 1 867.0103@1.7485297 17479 1 19314 17606 1 1 14535 1 1 1 11085 20247 33217 1 25494 1 10439 1 1 1 1 1 18435 7308 1 1 1 1 18011 14860 1 1 48818 1 1 12682 1 1 24851 1 1 1 7535 23053 1 1 33740 5848 15998 23981 25708 1 28894 4792 27824 1 1 1 1 25166 C20 H15 N5 O19 S2 6548 7712 10462 1 1 1 1 1 1 5874 1 5866 1 7270 10441 1 1 1 1 1 10115 7141 1 11562 1 5644 4419 1 1 1 1 1 1 6582 1 13104 1 1 1 1 10532 3733 3612 6413 3235 8486 7171 4666 6277 8959 1 1 7875 3662 5414 1 1 1 8149 3877 C20 H21 N O23 S2 1 1 15459 1 16191 1 1 1 1 5357 1 12481 5590 1 1 1 14355 1 1 1 8149 8414 1 9476 11764 17922 11908 1 1 1 1 1 1 1 1 29466 1 1 1 1 15794 8970 7540 9548 15624 10063 1 10577 7635 11252 13485 1 16579 5419 16041 16675 13994 8911 8034 8144 806.9901@1.7343701 1 22397 80089 1 80339 1 1 1 63702 30374 40817 47168 1 36479 64945 96350 1 1 1 1 55942 57761 25655 50295 1 38755 59490 52128 1 1 45368 1 56038 1 1 91527 1 1 1 1 1 64631 20683 62145 74461 49796 27135 41353 56154 59548 57133 1 42751 43455 88661 86417 62054 36522 49749 55719 115.0364@1.7648956 11475 5091 13940 12934 13160 13370 4488 5899 8338 8443 8259 10137 1 2047 12172 11968 7972 7869 6263 6126 5005 5097 2467 6970 7917 6180 8659 8214 8056 7997 4855 7225 7716 7190 7335 5774 4995 6282 13392 14713 7563 2250 8753 5330 23494 23278 15292 13560 7995 5537 14798 13224 5998 6308 7603 7941 5080 3940 10539 10414 98.0119@1.7511411 5388 5601 7272 5932 7640 8712 1 1 5227 4243 6881 5778 1 1 9129 7783 4551 1 1 1 3579 3841 1 4212 3730 5247 5791 5651 5395 5286 4980 5032 4572 4512 5080 4502 3684 1 10078 9365 4854 4861 4736 5327 19137 19416 10680 9689 1 4268 10355 10654 5103 5433 4625 4797 3575 3645 7165 6833 266.1012@1.7712713 58767 61848 3187 1 1 1 20698 5620 8112 2622 1 1 1 6012 1 5142 1 1 1 1 9404 1 1 9316 1 1 1 4739 1 1 12953 12654 1 1 1 20040 14683 17820 21546 15897 1 15136 14440 13497 8741 1 23057 28315 45058 46883 1 3775 1 1 13931 1 1 1 1 1 5,6-Dihydrouridine 45532 45287 56139 52854 47517 44651 37366 38501 47915 49693 50062 48928 48685 52254 48354 50158 27245 41131 52378 50670 59622 64144 50382 51340 15206 52596 45401 47191 49516 46573 55658 52903 81985 79205 72455 71388 46292 43133 61690 64424 64176 65803 70516 71087 13266 75993 62386 65564 68293 70874 40112 37890 46049 46634 53213 53783 55133 53978 47393 51942 218.1144@1.7741475 1 1 1 1 13331 14694 1 1 1 1 4238 5408 1 1 1 1 9578 10103 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6720 5866 1 1 1 1 1 1 14181 11150 1 1 20029 20273 1 1 19165 18349 1 1 1 1 1 1 1 1 1 1 268.1262@1.7949069 1 1 1 1 1 3813 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3454 1 1 1 1 1 1 1 1 1 1 160.0172@1.8208396 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4842 1 1 1 1 1 8680 1 1 1 1 1 5076 1 8126 1 1 1 1 1 10750 5178 1 1 1 1 1 1 1 8735 1 1 524.2603@1.8145483 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6277 1 1 1 1 1 1 1 1 1 1 Ala Asn Asp - 1.8246982 8821 7119 13370 15992 20375 21424 1 1 17957 19213 5599 5009 3869 3507 10876 10811 1 2768 1 1 11910 7883 24461 23265 6302 7773 33904 30459 9263 9218 5945 4024 20036 21417 7800 5716 1 3243 13599 16235 12428 10520 1 1 6155 5290 17188 14995 17761 15193 17265 17331 12859 11039 5779 5532 1 1 21817 27173 510.2444@1.8403736 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11392 10943 1 1 1 1 1 1 1 1 1 1 233.0352@1.8218389 16415 16240 1 1 1 1 1 1 1 1 11606 10223 1 1 1 1 1 1 1 1 1 1 1 1 13751 15394 1 1 1 1 1 1 4967 4559 1 1 1 1 1 1 3771 5186 1 1 10345 9693 1 1 7075 8623 1 1 1 1 1 1 1 1 4936 4100 C10 H2 O2 S2 5491 5007 3589 3258 3477 3342 1 1 3156 2794 4573 4096 2496 1 2825 1 1 1 1 1 1 1 2907 1 2496 2724 1 1 1 1 3213 1 4672 4545 2617 1 2616 2913 1 2551 2907 3052 1 2310 5041 4963 1 1 3111 3557 3463 1 2604 1 3406 1 3054 1 1 1 Succinic anhydride 6155 7096 5821 5654 5085 5850 1 4200 5518 6619 8504 8266 4769 4707 5297 5564 4138 4198 3853 3866 4181 4614 4895 4910 4678 5735 4336 4438 3513 4019 5900 5452 5953 6559 5735 5857 5071 5211 4732 4565 6859 6907 7774 7055 4113 4688 4069 5028 9985 10282 6273 5850 5343 5850 5680 5764 7478 7917 1 3756 Lactaldehyde - 1.8333268 33980 32430 26995 27284 23079 24037 18571 18810 27309 26572 35795 35161 20128 20800 22440 23643 18945 17884 17615 17967 18091 18422 22601 23207 22687 24426 21904 21030 17051 17474 25060 24404 28593 27736 26324 26722 20752 20690 19887 19260 28580 31302 30814 31948 20610 19275 20734 20374 40548 43316 28087 27839 22869 22285 25484 25781 30093 29700 14424 16354 Succinic acid 26108 38484 33965 35637 26597 28861 22669 24092 35536 35461 48821 48830 25534 25725 29896 31230 26760 25555 22713 22944 26048 24717 27758 28390 29401 32164 27313 26868 22698 22227 35102 33816 36470 35831 33788 35658 27530 29097 26141 27026 40450 41113 38680 42080 27214 24737 27130 26563 54353 56377 36674 35037 31097 30107 34791 32792 38339 40347 23738 20671 680.2287@1.8622813 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3553 1 1 1 1 1 9988 11522 1 1 1 1 1 1 1 1 15005 18055 7533 8602 1 1 1 1 14173 12613 1 1 1 1 1 1 12425 12710 12241 12236 15944 13616 1 7701 1 1 1 1 692.9802@1.8529642 1 13475 5673 1 1 1 1 1 1 1 1 8228 7592 10692 5134 1 1 1 1 1 8560 6397 16778 4295 1 4397 5122 9904 1 1 1 1 1 4273 1 5662 1 1 1 1 4613 6781 7054 3910 4650 4962 1 6678 6762 4430 8094 1 4008 4997 6559 1 5393 5098 4722 5571 159.0888@1.8587221 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3383 3157 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8329 6662 1 1 1 1 1 3971 1 1 1 1 246.0827@1.9040166 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2124 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3198 1 2719 1 1 1 1 1 1 1 1 1 1 1 1 4254 2105 1 1 1 1 1 1 1 1 1 1 C7 H9 N O7 1 1 6931 1 1 1 1 3213 1 5034 3568 4193 2644 3242 2030 1 1 1 1 1 5197 10369 1 1 1 1 1 1 1 1 1 1 1 1 4516 1 1 1 1 1 4385 2677 1 5837 1 1 1 1 8158 5937 1 1 1 4156 1 1 5006 1 1 1 983.9945@1.7876271 1 55054 33241 1 1 1 15952 1 1 1 1 80379 1 1 1 1 29273 1 1 1 1 1 55532 15004 64726 1 1 1 97480 56641 1 1 1 1 1 81464 39095 1 1 1 1 111883 128483 32583 1 1 86057 1 1 93645 1 1 103843 20014 13030 1 1 50179 1 1 Oxipurinol 30660 30095 44537 39083 25381 22726 33653 33520 39024 39935 59981 60376 43514 46970 27563 27228 28426 27110 34776 36784 54432 56262 54154 51987 66528 62891 29331 43008 41273 43747 57694 67077 36494 33825 58149 56504 41884 38131 29365 29030 46043 45785 49663 50501 63414 63159 31467 31986 64408 71462 33689 32871 48465 51097 62410 65302 48253 48550 30922 32188 109.0278@1.8927124 1 1 7464 1 1 1 1 1 1 1 5560 1 1 1 1 1 1 1 1 1 1 1 6355 1 4384 3994 1 1 1 1 5855 3769 1 1 1 1 1 1 9933 8782 1 1 3702 2483 6792 4169 9410 7456 8002 5078 1 1 4359 3673 3474 6443 15159 1 1 1 508.2319@1.8735498 8940 12292 1 3903 1 1 6549 8765 1 1 1 1 13515 1 1 7692 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17608 7640 1 1 1 1 4724 6448 21051 18822 1 1 1 1 23278 13574 1 1 1 20013 1 1 1 1 12779 12674 522.2477@1.8749253 10665 9798 1 1 1 1 1 5465 10041 1 6618 8621 10471 17093 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7327 18650 1 1 1 1 7280 1 14043 9936 1 1 1 1 7410 21864 1 1 1 17939 1 1 1 1 13336 1 181.0368@1.8717338 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4063 4462 1 1 1 1 1 1 4128 3240 3899 4184 1 1 1 1 1 1 1 1 1 1 266.1018@1.7981261 14699 14189 16779 17700 1 1 4704 19810 4784 11601 20230 17343 1 2958 15293 6198 1 26542 1 1 1 35303 8067 1 1 1 3743 1 1 1 1 1 12441 11122 18782 3799 4233 3902 1 6075 16981 1 1 1 1 1 1 1 7593 9828 13481 12207 1 1 1 13714 1 1 16166 16750 1,3-Dimethyluric acid 41823 44051 21701 20951 7361 7354 23143 20458 21222 23486 40458 38072 41353 39833 42683 42782 1 1 9056 9235 10029 9014 38281 38125 1 1 1 1 1 3291 46686 1 1 1 47166 47544 21662 19228 90223 92071 26843 25968 33830 37776 1 1 93246 97164 107647 121583 1 1 41536 48409 45914 45741 1 1 35322 36169 172.0487@1.8802763 1 1 1 1 6714 6852 2465 1933 3057 3112 1 1 1 1 1 3231 1 2450 1 1 1 3612 1 1 1 1 1 1 1 1 2966 2823 1 1 6353 5579 1 1 4892 5813 6460 5307 4079 4673 1 3983 5924 5653 10756 4170 1 1 1 1 1 4010 1 1 1 1 C9 H4 O3 1 1 6527 6864 1 1 1 1 16538 17529 11737 17152 9232 1 2888 8037 1 1 1 5877 10060 11995 7275 11211 5842 1 1 1 10049 14099 5010 1 7669 1 14084 13726 1 8012 1 1 23827 27159 13660 29028 1 1 5129 1 9931 19965 10905 14570 16741 17018 1 5481 11813 1 10663 11477 205.026@1.8706719 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6813 4785 1 3128 1 1 1 1 6319 6384 1 1 1 1 1 1 1 1 1 1 979.9808@1.871254 1 1 1 1 1 1 1 1 10987 1 5626 1 1 1 9647 1 1 1 1 1 13151 11670 1 1 1 1 1 1 1 12033 1 1 10831 1 15098 1 1 1 1 1 5074 4952 1 1 1 1 1 1 1 28457 1 1 1 1 1 1 14287 1 15708 1 648.2405@1.9975013 1 1 60799 1 1 1 1 1 21700 1 1 1 1 26528 1 1 1 1 1 1 1 1 4177 147759 1 1 1 1 1 1 40811 43510 116270 135931 1 1 24192 25198 1 1 1 1 1 1 1 39770 1 1 1 2893 127557 99772 1 1 1 45693 1 1 1 1 106.0244@1.8751867 1 1 1 1 1 1 1 1 1 1 38197 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6593 1 1 1 1 1 3009 8488 8893 8455 1 1 1 1 6953 6231 3281 1 1 1 1 1 1 1 1 1 263.0463@1.8905095 1 1 1 1 1 1 1 1 1 3569 4727 2763 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1741 1 4210 1 1 1 1 1 4577 1 1 1 1 1 1 1 1 1 1 132.0217@1.8808662 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3889 1 1 1 1 8521 7637 1 1 1 1 1 1 1 1 1 1 159.0206@1.8770359 1 1 1 1 1 1 1 1 3970 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5623 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4799 1 8604 10177 1 1 1 1 8268 9052 1 1 1 6985 1 1 1 1 1 1 536.2633@1.8918504 7763 6155 1 1 1 1 1 1 1 1 10532 3399 10373 6984 8366 4455 1 1 1 1 1 1 8238 8027 1 1 1 1 1 1 5856 8617 1 1 7096 9422 1 1 12845 13702 1 1 4164 9113 1 1 13677 14488 8184 23423 1 1 14054 7660 7780 1 1 1 1 7542 125.0471@1.8923601 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3620 4330 1 1 9103 9585 1 1 6471 2215 1 1 4651 8509 1 1 4081 3312 1 1 5081 5109 2398 1 3656 4137 3156 1 5996 3816 1 1 3960 3739 4932 6799 1 1 2447 1 3102 3556 1 1 1 1 262.0555@1.9066576 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4953 1 1 1 1 1 1 1 1 1 1 494.2167@1.8933995 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4671 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7198 6162 1 1 1 1 1 1 3592 8818 8903 12967 1 1 1 1 1 1 1 1 1 1 217.0608@1.9379143 1 1 1 1 1 1 3268 1 1 1 1 1 1 4360 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2529 2751 1 6403 6294 5076 1 1 1 2890 3996 8235 1 1 1 1 1 1 6911 1 1 1 220.0458@1.9576468 1012 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13492 11513 1 1 1 1 1 1 1 1 1 1 160.0166@1.8964146 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3538 1 1 1 1 1 1 1 15616 1 1 508.2327@1.9064912 8104 5256 7210 1 1 1 3092 1 12583 9247 17913 14472 9211 20003 18074 5936 1 1 1 1 1 1 21842 17408 1 1 1 1 1 1 13960 15876 1 1 1 6110 1 6346 24532 23437 6570 7265 1 1 1 1 23319 24318 12207 28319 1 1 23740 1 10148 14949 1 1 1 1 524.2572@1.913 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5523 1 1 1 1 1 1 1 1 1 1 131.0269@1.8977323 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4125 1 1 1 1 1 1 1 1 1 1 219.0465@1.9401208 1 1 1 1 1 1 1 1 1 1 1 1 1 2414 1 1 4427 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7459 1639 1 1 1 1 1 1 1 1 1 Ala Asn Asp - 1.9234549 7758 7916 9122 15734 19911 19593 1 1 22607 5462 1 1 5486 1 10496 1 1 1 1 1 1 6815 22724 21787 6316 7973 1 1 3954 5233 1 1 19420 17899 6396 1 1 1 1 1 8091 13257 1 1 3158 1 1 1 13269 18183 10784 1 7712 5701 3260 1 1 1 6023 37041 522.2481@1.908646 1 8767 1 1 1 1 8412 5184 2332 13014 6743 5680 8907 1 17636 13025 1 1 1 1 1 1 18747 17641 1 1 1 1 1 1 13954 9742 1 1 12188 1 8645 1 21889 23096 4598 8780 5075 7202 1 1 23424 23535 18953 11069 1 1 21697 1 17835 18795 1 1 1 12408 983.9959@1.9245186 201266 193060 31351 195746 205318 200856 31064 219607 268406 254441 236897 228472 244564 238793 284052 272726 18194 229069 207957 208729 255885 259004 278361 17726 269458 197422 202535 184098 190024 218560 204896 269630 235627 221992 180732 208033 176644 182088 242809 234946 259033 205984 16714 109648 196926 216927 254350 257344 268615 204111 257951 221122 232668 217958 179974 295441 209590 195278 249791 248415 C13 H5 N3 3129 1 1 4078 3977 4498 1 1 6135 5015 5860 1 3030 5096 5665 5518 3556 5592 1 1 4042 4519 4888 4838 3743 4630 3235 4391 3557 3102 3070 4104 2457 2554 4248 7475 3088 4179 5791 5210 6777 6206 7622 3957 1 1 6537 5532 8800 5766 4117 4302 5406 1 3388 4268 1 1 3737 3854 218.0569@1.9385513 3518 2878 1 1 3367 1 1 1 1 1 1 1 1 2808 1 1 11050 16598 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5855 4163 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19780 34652 2713 1 1 1 1 1 1 3634 1 1 79.9931@1.932433 1 3776 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4352 3841 1 1 1 1 1 1 1 1 1 1 3852 3817 11518 11288 4706 4347 1 1 5723 5506 3477 4002 1 1 4229 4200 5425 5312 8002 6519 1 1 4698 3591 3905 3570 1 1 1 1 256.1036@1.9789906 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4435 1 1 1 1 1 1 1 1 1 1 232.0731@1.937335 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3086 2138 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2163 3544 1 1 1 1 1 1 1 1 1 1 Lactaldehyde - 1.9453633 6279 6508 16622 15941 3210 4927 11029 11251 5834 6230 5841 10404 19759 5391 3955 9677 11555 4273 4236 1 3365 4075 4667 5806 3342 4772 3993 3159 3473 1 9316 9275 22520 21242 5382 5232 9775 3831 4077 5134 6410 5950 5952 5878 8655 7722 8284 5108 17338 18348 4935 5141 5435 6558 4221 8350 1 5732 1 3215 202.06@1.940525 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13360 10954 1 1 1 1 1 1 1 1 1640 1 1 1 1 1 10647 15218 1 1 1 1 3757 3946 1 1 1 1 1 1 3355 3295 13901 12421 1 1 1 1 1 1 1 1 1 1 201.067@1.939187 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2412 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2301 2098 1 1 1 1 1 1 1 1 1 1 101.9405@1.9717896 34150 27710 27509 30823 1 1 28333 30898 1 1 17233 27208 52136 27612 54397 29692 47563 1 18188 54069 1 7524 30042 16386 1 15764 21887 13844 12611 1 8421 48791 46772 20375 13986 14645 25386 64046 31161 29953 23128 12898 15488 4550 14833 26182 1 45444 23054 16750 23804 8349 31996 1 9738 30689 1 52962 1 6635 216.0798@1.9457786 2707 4394 1 1 1 1 1 1 1 1 1 1 7024 7360 1 1 41299 40892 1 1 3484 4299 1 1 1 1 1 1 1 1 1 1 40567 38428 1 1 1 1 4468 1 1 1 8910 6862 1 1 4521 4188 64853 80033 1 1 1 1 1 1 7354 7943 1 1 215.0831@1.941163 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9837 10511 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8545 10192 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19075 17515 1 1 1 1 1 1 1 1 1 1 Succinic acid - 1.9424812 6253 6612 5654 1 5629 5282 3004 1 6158 6054 6445 6533 1 1 4891 3950 6325 4182 4530 1 4190 4553 5859 4188 4305 1 4738 4082 4639 1 1 7199 4990 7966 5907 7667 1 5317 1 5591 7749 9127 6987 8111 7200 6498 1 5343 11915 8872 6973 7214 5696 6939 7712 7369 1 1 4338 4739 246.0846@1.8671441 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21189 1 1 1 1 1 1 1 6406 1 1 1 1 1 1 1 1 1 1 1 61842 1 1 1 1 5255 1 1 1 1 1 1 1 1 1 1 217.0669@1.9416336 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9598 8809 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14424 19017 1 1 1 1 1 1 1 1 1 1 117.9355@1.9457473 6390 2760 4804 5749 5303 5568 4068 5071 4533 5141 4419 5062 3904 4970 4812 3575 4480 1 1 4016 1 4712 4998 4277 3333 3694 7050 4715 1 2206 3825 3496 2236 2794 2432 3400 2911 4360 4165 5601 2181 3520 3551 2823 4980 4819 4817 5383 3583 2547 5333 3996 3297 1 4825 4056 1 1 1 5142 130.043@1.9415032 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14371 16782 1 1 1 1 1 1 2819 1 5344 1 1 1 1 1 21736 25633 1 1 1 1 1 1 1 1 1 1 62.9958@1.9476982 73759 71978 72931 74933 69304 74909 62838 57205 76671 67635 59634 61796 59366 64532 69376 65140 66143 62042 52001 51919 51644 51202 73904 76275 65384 38449 40263 40354 38067 28102 38755 13607 47420 43994 37481 42067 37712 41485 47504 12595 37413 38658 34009 36477 46385 47330 44466 47500 39123 37811 34332 32188 42535 39404 35778 42646 27580 32972 34503 34727 C7 H14 N2 S 1 1 3805 5761 1 1 2883 1 1 1 6987 7383 1 1 6889 5449 4744 1 1 1 1 3127 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5471 9231 3244 3627 1 1 1 1 9983 7547 4796 2579 3626 5655 1 1 1 1 1 8260 1 1 Xanthine 1 1 1 1 17949 1 16950 18628 26691 28480 1 32267 26785 1 17810 18648 1 1 26902 20680 34699 35260 1 1 41965 51352 16256 1 24123 21409 1 1 1 1 47315 51045 35269 35528 21355 17921 27802 33461 1 1 54062 54594 21194 21323 56927 56088 19901 21536 34335 43775 1 1 37457 35814 21011 20142 959.4997@2.0538318 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6681 1 1 3100 1 1 4404 1 1 1 1 1 1 1 1 1 1 1 2743 1 1 1 1 1 1920 1 1 1 1 C14 H N S2 - 1.951131 11906 12370 11919 10829 11611 12208 11644 12057 12827 11114 10530 8604 10883 9485 11542 11157 11058 11984 9501 11035 11028 10507 10832 12644 11379 6700 10523 10298 8212 8592 10757 5588 5846 9482 9961 9823 9119 10019 7675 8096 8180 7948 5749 6576 7942 6520 9586 9286 7539 8784 5823 7002 9179 6171 7130 6899 6273 7209 6934 5967 233.0796@1.9448948 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3407 2743 1 1 1 1 1 1 1 2397 1 1 172.0577@1.9457165 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4358 1 1 1 1 3226 1 1 3254 1 1 1 1 1 1 1 1 1 1 86.0366@1.9016482 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7541 1 1 1 1 1 1 1 2148 2031 4214 1 1 1 1 1 1 1 1 4643 1 1 1 1 1 3002 1 1 2155 1 1 1 1 1 1 1 Phenol - 1.9647963 19422 20320 9331 8897 5126 5101 1 1 7179 7212 1 1 1 1 5031 4073 24804 34699 7870 7646 1 1 15067 17068 1 1 1 1 1 1 41062 39721 17765 6172 16528 15555 1 1 11366 11620 1 1 25959 24176 1 1 11629 3275 3360 29356 1 1 3033 16785 36319 38125 1 1 1 1 142.9428@1.9530389 61184 61415 61522 61443 61753 64795 59866 58156 58367 58198 45914 41005 50135 51858 45562 54006 48446 50547 44225 49021 51493 45157 14863 47408 51702 46520 39203 41080 45651 13892 42646 38365 40470 35194 38083 35972 43943 35354 45853 35037 39166 1 13160 30924 34898 35591 45278 43584 15881 32327 31817 21605 35466 1 35652 37350 25772 28838 32938 30098 2-propyl-tridecanoic acid - 1.9500821 9461 8804 8410 8242 9229 10344 6109 6658 10830 9283 3371 6310 6225 7138 8535 7229 7529 7169 3443 4501 7844 7864 9123 8595 6326 4563 5824 5013 3750 4005 5471 5242 5826 6221 5891 6127 4954 5000 9548 10797 5866 4902 4907 5060 8947 9089 10145 11350 6600 5731 4784 4609 5781 6151 5059 4926 1 1 3912 4074 Stearic acid - 1.9493024 7302 6933 8019 9595 7311 11109 5462 5919 12257 8212 1 4781 6138 5360 8999 6890 7901 7679 3876 1 9095 6028 9837 9115 5484 5020 4642 5905 5044 4347 5196 5236 5485 5077 4860 5209 4627 4977 9848 11758 5014 5607 4721 5168 7199 6443 10251 11578 6292 4343 3851 4778 6584 5103 5634 1 1 1 5578 5712 C5 H3 N3 O2 S3 - 1.952818 19701 16599 16412 17942 12863 18975 16305 16112 19816 17252 12196 14230 15803 15880 14516 14949 16763 15410 14632 14382 16388 13454 17361 11025 12963 15941 13029 13514 14676 12294 11850 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3852 4374 6164 7586 5142 4521 1 1 4888 4548 1 1 5142 6452 6742 7027 9919 9608 1 1 4728 1 1 1 9820 9727 2502 2938 3246 2494 1 4502 5197 5640 7768 6873 6742 1 158.9384@1.9540915 11857 17732 12292 10498 12808 7499 10181 10462 11970 11181 7371 12315 12504 10511 9088 9757 10006 12110 10127 10546 8422 10688 10198 7580 9070 9123 9281 8825 10991 7993 7694 9080 10563 8059 7739 8683 10521 11252 9246 7550 10409 7288 5271 5491 5600 13427 10564 7069 5706 8609 6443 6586 8782 1 6283 5811 9859 7301 7105 7051 1,3-Dimethyluric acid - 1.9602708 69169 69461 37133 31838 15451 13919 31865 32778 27731 33818 59136 64156 67215 60305 49383 56244 1 1 11497 11933 15267 17687 47369 50672 1 1 1 3784 10344 5540 76519 82978 1 1 81720 81411 50870 49285 105882 93652 47022 46700 84661 81683 1 1 104905 98610 197105 191589 9659 10554 88606 89378 82994 75222 1 3788 49654 46749 Embelin - 1.9662282 25113 23309 19695 20736 28187 13746 17728 18384 28592 28188 17748 20297 25277 26334 22101 21077 20326 21585 19323 18660 26493 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1 1 1 1 1 1 1 1 1 1 2747 1 1 1 1 4069 1 2738 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5295 1 1 1 1 1 1 1 1 1 1 5-FLUOROINDOLE-2-CARBOXYLIC ACID 4523 4980 5426 5330 5609 5658 3806 1 4454 4540 4753 4110 4227 4382 5571 5582 1 1 3985 3390 5273 4911 5053 4429 1 5487 4900 4217 5319 5241 1 5344 7754 8176 1 1 1 1 6082 6811 7222 6867 1 1 1 1 6052 5848 6425 6569 4602 4867 1 5545 1 1 1 1 5680 5188 C14 H33 Cl N6 11935 12883 10912 10763 11954 12347 9600 9993 14211 14306 9684 9608 11605 12662 8130 12549 10526 11320 9642 9909 13629 13835 8932 12220 11853 8610 9263 9336 8667 8653 8203 8713 5889 8935 9263 6437 9801 8958 8089 11627 1 9283 8920 8440 1 10557 11056 8852 10272 7289 8188 8300 1 9805 7777 8483 7628 7659 7221 7586 258.0984@1.9770218 1 1 1 1 1 1 14709 9773 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19634 1 1 1 1 1 1 6732 1 1 1 1 1 7968 7714 1 1 1 1 1 1 1 1 1 1 C16 H31 N O3 1 1 5100 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5497 7552 1 1 1 1 4914 1 1 8442 1 3182 5236 4720 3836 5691 5112 5839 5434 1 8026 5954 1 1 12114 13043 6285 3988 2555 12156 1 1 4879 4076 1 1 4331 5232 1 1 198.0742@1.9973081 39619 1 1 1 1 1 10931 9353 1 24376 1 1 11403 1 1 1 1 1 11155 1 1 2364 1 1 1 1 1 17195 1 1 1 1 1 28950 1 1 1 1 30443 30976 1 1 1 1 1 30816 30559 17645 57722 60775 1 1 1 1 1 1 1 1 5356 6246 321.2101@1.9786611 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4503 1 8541 6159 3798 1 1 4675 4496 1 4010 3830 1 1 3419 6011 1 1 1 7840 5597 1 1 5012 6998 1 1 1 1 1 1 1 3984 4554 1 959.6941@1.9853597 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2775 1 1 1 1 1 1 1 1 1 1 116.0224@1.9697828 1 14211 12265 19444 20980 5582 6356 17150 7036 12867 11342 12309 1 9030 7789 7128 4343 12058 8841 4396 12485 16366 6296 6932 1 36225 1 1 7774 1 6084 7198 6820 20575 15706 18138 9340 4612 1 1 1 16536 28409 1 16431 1 1 1 7945 11450 6178 6206 13062 6146 6895 15345 14756 1 1 1 C17 H27 Cl O4 14449 18433 16277 9348 16225 16704 11820 16839 22146 21859 18118 13801 1 19005 14449 16022 17800 21392 17372 1 25517 10767 20787 15512 15685 17185 10879 17071 14052 12961 15956 14200 9068 14284 14667 13715 13029 14429 10391 11862 16885 1 14485 11451 22825 31611 16992 11321 13662 17507 15184 16454 20454 18276 14755 10269 13394 12591 11484 9518 C21 H31 Cl O3 S 26430 1 7301 3746 29796 27488 1 7399 1 28539 4112 6953 1 1 6756 4467 1 19343 1 1 7276 16076 4759 4115 26137 13385 17003 1 1 1 1 9370 1 11562 9321 9137 1 11615 17315 12779 1 1 10131 10798 1 1 9726 18744 1 9780 3586 4693 20741 19349 1 8655 1 2789 4848 1 7-Hydroxymethotrexate 1 1 8963 7859 332990 328325 1 1 218216 208884 1 1 18408 18754 25086 25583 27445 28017 76844 77345 7340 7677 127425 132792 61351 73253 1 1 259803 256429 58463 57256 124359 128339 47052 48071 14690 15604 1 1 73610 76998 19878 24050 128240 118819 1 1 184437 182845 173459 169168 155077 152279 60233 59996 17997 18263 1 1 199.0774@2.077277 1 1 6941 1 1 3283 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8000 1 1 1 1 1 1 1 1 1 1 4612 1 1 1633 1 1 1 1 1 1 2006 1 1 1 1 7172 1 1 1 1 6762 5128 1 1 1 1 Ala Asn Ala 10587 7017 13210 10341 3130 3299 1 1 12023 3319 1 4970 1 1 8215 8203 1 1 1 1 9140 10019 3708 20810 6803 10154 4303 5109 10832 11119 6412 6316 4006 4060 3706 1 5333 1 10688 13690 2926 11504 1 1 7167 8615 11185 10136 3562 14314 16474 18139 12112 5920 4854 5751 1 1 16358 3661 133.904@1.991237 1 1 1 1 1 1 1 1 1 1 1 1 3819 1 1 1 1 1 1 1 3551 1 1 1 1 1 2779 1 1 1 1 1 5915 1 1 1 1 1 1 1 1 1 4701 1 11843 10414 1 1 1 4887 1 1 6582 5653 1 1 1 1 1 5090 443.1663@1.9897127 1 1 1 1 19496 18614 1 1 12259 13897 1 1 1 1 3013 4164 1 1 1 1 1 1 25817 27110 10090 10138 1 1 5783 5395 1 3869 22004 20415 1 4665 1 1 1 1 4386 10075 1 1 1 1 1 1 24422 26923 20727 19012 26602 27311 1 1 1 1 1 1 204.0687@1.991 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 BMPN-benzoic acid 1 6238 7598 7523 13413 14904 1 1 13173 13370 1 1 1 6151 7937 6330 1 1 1 1 6256 6651 22453 29423 6350 9990 13672 13696 10425 8777 3936 1 12612 8229 3806 4451 1 1 9580 6480 15177 14203 1 1 1 1 9742 5765 8613 17531 12625 9626 11240 12058 4429 1 1 1 20372 22247 C16 H25 Cl N6 O S 25403 36080 16731 22941 28498 30881 25033 31278 35902 33076 29563 17768 34121 34257 27954 30765 32494 13795 30833 33476 35564 34536 1 30975 29315 17195 24679 18894 19355 18303 2338 19974 5712 23381 18393 18600 21123 22238 17166 20733 17414 19548 15651 15427 22601 25077 16756 20516 22457 24701 19449 18418 19757 24485 21768 19693 18776 18993 21795 24641 C15 H31 Cl N2 S3 32783 31496 17183 23193 34212 22643 20169 19910 35891 29896 20697 18021 31477 32737 17613 14313 19582 23580 1 1 20671 19707 13918 13981 15474 14406 15281 12723 17998 16012 12212 13096 6091 14378 16743 13890 16531 11190 17706 9139 21906 17454 10139 10792 15813 21381 12155 13121 14122 13218 17607 10929 13781 15485 13814 17756 11202 12526 14172 14805 C8 H15 Cl O3 S 1 1 18082 18516 1 1 18421 16375 1 1 27177 27577 1 1 14355 16240 14262 14604 9973 11360 10338 5655 4954 15699 6529 1 14340 15890 6243 6257 18009 15725 8096 11993 18945 18664 3817 5236 13841 14245 1 1 21690 21414 1 1 14204 13334 5690 5972 19492 16675 4883 4594 16323 10394 1 1 14427 16786 Chlorogenic acid 46770 47754 80541 78824 122010 120148 1 1 118213 118416 33239 34888 39366 36218 57230 56072 12743 12952 8691 14058 63864 67996 116258 116873 56340 62766 130818 135805 69254 65999 46933 41215 103748 99638 45506 40587 32470 30075 61488 45294 89766 85137 30646 31139 49645 51798 70268 64347 115435 120948 102718 97950 91365 91178 43177 40432 11543 9869 108697 115292 135.9007@2.004775 250380 242015 199593 194138 217427 145949 207705 162859 195217 181280 141664 101528 202045 58996 174720 173478 155240 166741 149386 177886 167221 157481 165532 178318 153748 128939 156872 129971 146435 127533 146881 152432 1 45620 92026 67498 202664 184147 121936 159243 41379 154273 128238 143274 171746 216834 136157 165801 96665 141922 1 142130 22628 102392 39785 105484 141689 127517 130069 150329 Glu Gly Asn 15683 16475 23705 20740 39850 42829 1 7261 38386 52107 12831 9630 12406 10052 16138 17913 1 6984 6449 8881 26863 1 38680 36093 15628 16771 61427 72067 26834 29009 17497 14544 39507 41409 16337 11631 14422 13541 33096 32461 27016 26103 3270 9840 16241 20293 32102 34511 36307 36795 37100 29109 39447 36639 17665 16646 5286 5895 47979 10134 316.1554@1.9943208 4904 3856 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3170 1 3723 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8366 1 1 1 3451 1 1 1 1 1 1 C36 H40 O11 S 1 1 13667 13187 1 1 1 1 1 1 5503 5600 11132 10796 5444 1 4329 8665 1 1 1 1 27948 39231 7955 11298 1 1 1 1 21251 23912 60914 63088 23210 26324 7746 9559 1 1 49308 46571 14103 13928 19996 19834 1 1 47558 48316 61425 60128 88742 82195 23321 7426 9588 8814 1 1 400.1659@2.0004609 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2276 1 2278 1 1 1 1 4954 1 1 1 1 1 1 1 1 1 1 1 1 6639 1 1 1 1 1 1 4456 1 1 10181 1 1 1 1 1 1 1 1 1 1 378.1604@1.9727824 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8807 1 1 1 1 1 1 1 1 1 1 C29 H40 N6 O8 S2 1 1 10988 8431 5757 5332 1 1 9516 8664 1 1 1 1 1 1 1 1 1 1 7026 10586 18071 22091 1 8782 31847 32206 1 1 1 1 17697 19091 1 1 1 1 11176 14317 9219 1 1 1 1 1 13423 6853 17503 20334 12658 13480 15962 11096 1 5273 1 1 20212 23188 Isoacitretin - 1.9933776 259726 343511 49489 1 194158 238341 84363 1 46948 222090 1 77713 263286 1 1 1 157819 87005 201783 1 242535 293671 1 100441 217135 1 1 83443 127902 127578 115934 117464 125377 1 135208 119988 170071 157807 1 138838 155628 182505 101433 101992 170049 200017 133000 111716 151789 134705 102207 1 156477 120081 116166 1 123845 112097 94199 1 2-Hydroxyethinylestradiol - 1.9910114 246467 268254 1 1 247999 259844 90050 1 52156 326105 94849 1 284219 257355 1 1 213373 85174 1 1 255046 238463 121929 1 253283 119152 53175 85735 133373 141635 131974 123016 1 1 127862 135299 164959 224639 1 160902 153857 175327 111019 115205 219037 218147 134001 63528 1 131440 111327 1 168643 124116 118834 103252 120297 139643 104327 114779 HYDROLYSIS PRODUCT OF BUSSEIN - 2.0391343 7446 6160 20310 71930 1 1 1 1 10099 28987 1 1 31083 7281 1 7392 1 26937 1 1 14551 13031 209815 49546 26820 28995 5907 10359 1 1 17848 11557 53309 31618 61115 63084 7389 6811 1 1 116676 114636 28800 32933 53793 14743 1 1 163210 156054 40173 56783 187791 183921 56828 12069 27757 5359 1 1 C32 H28 Cl N O 1 1 1 1 1 1 1 1 1 1 1 1 7093 1 1 1 8329 5404 1 1 8828 6920 12778 4711 5827 8562 6395 10313 1 1 1 1 19910 13815 14231 15710 1 1 1 1 21606 19528 11439 2928 1 1 1 1 16232 13259 1 1 7868 7584 1 1 2915 5665 1 1 606.4095@2.0174217 15058 8329 1 1 1 1 12282 16649 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2691 1 15519 1 33991 9988 16870 1 1 1 1930 29471 1 16404 17478 15527 21178 1 1 1 1 1 1 1 1 1 8124 426.1721@1.9874779 1 1 1 1 26407 29932 1 1 20347 16528 1 1 1 1 1 1 1 1 3812 10652 1 1 24653 4811 18439 6252 1 1 5252 22351 1 1 9881 14280 1 1 1 1 1 1 7456 17925 1 1 12415 12716 1 1 15277 45538 1 1 15652 14683 13065 1 1 1 1 1 D1-2-Hydroxymethylethisterone 144848 151200 50821 91199 133767 147520 1 45308 129800 131273 42675 1 137086 154579 1 1 44542 1 122335 1 137996 163677 86588 1 136097 83262 33047 1 116130 79540 75199 59034 80356 72686 70531 68622 96987 99213 82729 76936 84481 86790 53798 41459 115668 119238 81966 1 18468 86406 63625 1 93800 61105 67391 69732 59593 76384 1 1 121.0454@1.9924339 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 63883 1 1 1 1 1 18796 1 1 1 1 1 53212 1 76034 1 70427 1 27599 24243 1 1 1 1 53622 1 14593 1 1 1 1 1 1 57497 1 65754 36879 1 1 1 1 1 1 1 598.2394@2.0046835 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6457 1 12377 15422 1 1 1 1 14025 15453 1 1 1 1 1 1 1 9043 1 1 1 1 1 1 8691 1 1 1 756.988@2.0046046 1 1 1 7675 1 1 5582 1 1 1 1 7442 8933 1 1 9458 1 1 8859 1 6991 6797 1 1 9556 7510 1 7465 3174 1 1 1 1 9623 8196 7488 1 14498 1 6407 1 1 1 1 7743 1 7585 1 1 7890 8964 1 11728 11749 6780 1 1 1 1 6379 C4 H5 N3 O4 25813 27661 10898 29280 1 5070 22280 14867 13781 20384 1 7984 18320 25106 4134 2917 7581 7266 3872 5668 1 24838 1 1 11235 12019 1 1 3116 1 3018 4090 11935 6219 1 5043 4727 7649 1 1 34808 38647 1 29074 4356 1 1 1 11732 14293 1 1 1 16314 3219 1 1 20438 1 1 7-Ethoxycoumarin 1 1 52067 48352 1 1 56058 62600 1 1 108272 111009 1 1 7036 48212 43995 35947 26181 26906 1 19299 40913 5534 15992 17549 45413 47854 18201 1 41897 41322 28683 30470 58137 58260 1 8103 31254 34255 1 1 83082 87019 1 1 33927 33248 18804 17522 59124 50046 1 8899 40983 41081 29975 28350 38712 39238 C16 H26 O3 S - 2.0089345 66026 90256 24239 1 62502 71660 16468 20358 87009 80799 34681 23718 79647 144653 27925 55995 51606 1 64084 1 73828 91627 25855 39915 78350 48246 58668 51622 36537 72250 39222 40762 1 1 39413 39066 39062 46277 1 42362 37940 51085 30696 35599 1 53320 1 19688 47086 34590 30898 1 51449 50556 37767 23726 1 44264 36834 1 DIMETHYLCAFFEIC ACID 5841 6328 23425 23207 15784 6342 22842 51803 1 10078 37210 38515 11525 5879 20050 20097 17909 37311 29895 32852 23058 10144 22166 21035 22128 11506 24280 25315 19791 19149 23888 23508 15810 15426 28050 29135 7203 7057 19154 19672 1 4091 31394 31778 1 1 21068 19894 16266 17957 25785 25617 15256 14967 24903 24345 29035 29082 20566 21591 C6 H13 Cl O5 59810 146080 418046 408533 116030 118072 364558 329302 85118 74119 661177 647623 82193 96003 341995 342271 303198 285387 207700 186682 212697 220875 453326 461203 197647 204642 441087 441562 155758 158712 477139 465771 342521 348639 566026 558029 130942 120601 445693 458839 159530 126043 608620 631449 122435 134850 447848 455563 170438 184473 502678 497538 167910 161355 472774 478220 256900 200670 371829 387429 N-Dealkylzuclopenthixol sulfoxide 1 1 53520 51449 1 1 1 58440 1 1 1 1 1 1 46110 46971 38740 40277 27300 27617 21368 21144 50524 50120 20287 21335 1 1 18708 19836 1 1 35940 35350 1 1 7414 10395 1 1 1 1 1 1 1 1 1 1 12106 20738 1 1 14775 11112 1 1 1 35098 1 1 C13 H22 Cl N3 O5 3818 3518 50283 49219 5922 6234 53528 54073 1 1 114141 113574 2605 1 42463 40442 33876 35611 23246 23972 13237 12635 45147 46426 13907 14829 61439 61748 13614 13310 59003 58385 28263 29234 68327 71310 6736 6347 46301 45995 1 1 81416 81934 3474 3251 47306 45356 11206 11394 71254 66369 7404 7190 59213 59457 28263 27409 47725 50217 275.105@2.0161097 1 1 1 1 1 1 1 1 1 1 1 1 1 5200 1 1 10466 9723 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9671 9385 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10826 11372 1 1 1 1 1 1 1 5079 1 1 C10 H20 N6 O5 S 14453 13588 239569 231995 21852 1 253473 254349 8208 6897 559027 560234 1 1 196406 189483 161079 157230 105093 105008 56142 57591 209282 217592 61964 69889 294719 300602 61125 59999 284558 279779 133173 1 327891 340919 27921 28484 218836 223445 7053 1 396145 396877 14849 13863 222285 222090 45592 47353 346374 325948 32258 31563 281139 284976 131285 126068 227146 240355 959.4253@2.0426424 1 1 1 1 1 1 1 1 1 1 1 1 2668 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3402 1 1 1 1 1 1 1 1 2965 1 1 1 1 1 1 1 1 1 1 C20 H27 Cl2 N3 S3 1 2140 18039 17657 4067 3158 18636 18238 1 1 24770 23728 1 1 15676 16670 15983 16043 12462 12489 6878 7363 16219 17058 8433 9851 20774 20169 8799 8774 17980 18296 13251 13703 19983 20933 4658 4679 14125 14419 1 1 22913 23528 1 1 14413 14196 6288 6866 22792 21338 5575 5620 18653 18568 13330 14998 18984 19464 C32 H13 Cl N2 O 7340 7677 65014 65794 13553 12647 70404 69599 1 1 93798 92538 5122 4287 61415 63096 59514 60482 45365 47065 26878 27978 63816 65626 32689 38679 76097 75006 32782 31941 69731 69099 51026 49773 77585 79828 17036 18356 52900 53153 1 1 88902 87487 7338 7680 52545 51655 24671 25846 85985 83197 21751 21175 69233 68837 55121 55026 68072 69369 URSINIC ACID 6497 8880 6668 5978 7300 29814 8041 9288 1 4737 6217 3692 17484 16170 6435 8571 42985 45525 6272 7367 9406 12103 1 4690 1 4853 5927 5920 1 1 1 1 13952 154574 4001 6819 1 1 8314 4529 6132 11747 16110 8058 1 5014 7611 5445 41807 44043 6429 6576 5373 5351 1 1 15437 18038 1 1 463.2077@2.0141957 1 1 5666 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4588 6648 8600 7861 1 1 1 6543 1 1 1 1 5603 8443 1 2862 1 1 1 1 8122 10679 1 1 1 1 1 1 11149 6356 3823 1 5610 1 1 1 1 1 1 1 C8 H17 Cl O4 S 3870 5445 52838 54499 15557 16694 57304 56841 4824 2953 96573 86733 12137 11575 49439 45593 42478 46411 35609 24190 13107 22727 50396 49114 25496 26632 58357 58304 28225 26861 51085 50995 27403 24510 57894 64471 17501 14363 39478 44616 4607 6921 78320 75552 1 1 42951 40827 20188 18991 63733 64145 15179 14668 52599 51780 41015 36418 50170 48673 C13 H9 Cl N4 O S 26794 27599 87782 89519 34151 34145 90589 89556 13363 13895 110935 113822 20329 20211 86307 88154 89001 89144 75528 76465 47135 49574 95875 98865 65823 77097 126792 127598 60713 61186 132541 130003 97012 99523 119199 115624 52464 51156 110193 105744 16122 15697 117247 116282 44959 47743 111398 107083 41973 43526 128129 126699 50215 50450 131917 128308 83912 84925 123327 122742 C28 H26 N2 O5 S 1 1 1 1 1 1 1 1 62499 60079 1 1 22478 22701 9033 8973 24898 23514 36380 36880 18435 15341 70433 70928 70829 67901 1 1 12423 7905 44625 45532 101671 100719 57703 55589 8086 10249 1 1 81168 80074 29498 29466 59804 57595 1 1 126162 131464 69866 64646 120807 121780 45293 46809 25226 18414 1 1 Mono-N-depropylprobenecid 1 1 10170 9258 1 1 10012 9377 1 1 17084 17713 1 1 9828 9240 8092 7870 6464 6753 5983 5410 10152 10280 5867 6701 12562 10862 5835 6063 10818 10986 7419 6845 12665 13625 1 1 9503 8766 1 1 13603 13818 1 1 9144 9306 4562 4576 11320 11561 1 1 10879 10990 7314 7277 9889 9698 C20 H26 O8 S2 1 1 10539 11374 1 1 14624 14424 1 1 18111 20829 1 1 10250 10802 9647 9007 7893 7370 5174 5183 10334 9973 1 4080 11398 11583 5569 4792 10868 10627 5295 6604 12457 13213 1 1 7628 8420 1 1 15999 15817 1 1 8877 8743 3452 4436 13536 10034 1 1 10625 11165 9948 7924 10415 10496 360.1258@2.011654 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7284 6037 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7723 4967 1 1 1 1 1 1 1 1 1 131.0574@2.0272293 1 1 1 1 5087 4511 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5345 4914 1 1 1 1 5374 5684 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5947 7033 1 6472 1 1 7745 6590 1 1 1 1 601.289@2.009853 1 1 9651 9534 1 1 1 1 1 1 1 9563 1 1 1 6410 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6378 6363 1 8592 1 1 1 1 5148 1 1 1 1 1 1 1 13349 13610 7276 6577 1 1 1 1 1 5306 1 1 C15 H13 N S3 4006 4872 13605 15836 6525 5940 15064 15409 1 1 17619 17621 3526 1 13869 14389 14802 14280 12134 11572 8195 8303 15541 14721 11004 12522 20647 21049 10011 10358 21003 20566 15920 16600 18373 18915 7591 9178 18386 16986 1 1 18260 19124 7597 7846 17893 17223 7785 6967 19988 19429 8069 8763 21488 20790 13639 13743 20064 19465 Catalpol 1 1 7488 7523 1 1 9666 7967 1 1 11411 11991 1 1 7037 4497 6671 7972 2814 1 1 1 6063 6520 1 1 1 6562 1 1 1 1 1 1 6080 6580 1 1 1 4333 1 1 8307 8876 1 1 1 1 3653 3904 6411 5984 1 1 3904 1 6661 6265 1 4596 960.977@2.0945156 1 1 1 1 1 1 1 12457 1 1 1 14456 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2819 1 1 1 1 1 1 1 1 1 4045 1 1 1 1 1 1 1 1 1 15012 1 1 1 2108 1 1 1 1 1 1 C14 H14 O5 6490 9622 14872 15480 2683 8760 12865 14006 4291 4653 13558 5582 1 4317 14738 15038 10409 9510 8209 7498 8194 7342 12363 14215 9984 10590 13028 6681 3325 8140 4214 10502 8860 10830 12515 11759 6158 7300 19000 17559 1 6513 12342 12029 1 1 9014 12586 9116 9751 13878 11874 6699 1 11579 11438 9238 7792 6373 7451 C10 H18 Cl N3 O2 S2 4806 5253 13682 13331 5860 5840 16410 15508 1 1 4317 18798 5233 5491 13221 14238 11747 12293 11213 11902 9765 10127 11011 10651 8594 9568 2231 11772 10142 9351 2329 12294 7104 6940 14562 12498 6089 5703 7803 7967 3399 3485 3489 3577 1 1 8974 8228 8331 7634 13408 10394 6070 5594 2923 2510 13834 13667 11693 11908 C14 H16 O4 S2 11399 11255 31728 7959 13045 13612 38758 38653 6772 8269 37146 10349 10980 11297 33121 33016 28980 28217 26384 26443 22722 23313 26543 26101 17870 23388 27295 28841 24224 23822 24742 3746 16457 15262 6072 5990 14037 13959 22412 22937 8472 8698 7267 39776 1 1 23101 23441 17796 17580 26914 20402 14176 14671 26968 27666 31898 32540 29031 27747 320.2449@2.0152776 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3083 1 1 1 1 1 1 1 3143 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9356 1 1 1 10885 1 1 1 1 3143 1 1 1 1 1 1 1 1 1 1 C4 H3 N3 - 1.9998176 3136 10089 7885 8704 10134 10056 7171 9410 6013 3463 1 2892 8407 9652 8773 7800 8317 6082 8227 7970 4629 1 6057 3130 3909 11452 9733 1 10685 14066 1 1 11365 5211 3160 1 1 7727 1 5270 3516 11484 3085 1 4697 1 3063 1 1 5030 3004 1 1 11100 9325 1 2916 1 4388 11997 359.1015@2.0147202 1 1 9950 8375 16902 16825 1 1 14700 10568 1 1 1 1 7953 6908 1 1 5421 5791 1 1 14079 14864 1 1 4428 3357 7656 7429 1 1 7354 8286 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9971 10523 9685 4841 6759 7629 1 1 1 1 1 1 128.0471@2.004455 17307 17280 3028 3660 1 1 10821 10620 4003 3666 1 1 5374 4754 4247 3930 22525 20619 5199 7142 1 1 1 1 8922 6978 1 1 1 1 5215 5128 3378 3671 3522 3712 9436 9675 4926 5314 4400 4637 9904 8311 4449 4846 9552 5289 11208 12150 1 1 1 1 4827 5099 1 1 5479 4908 L-Aspartic acid b-semialdehyde 4626 5101 3903 3702 8285 10162 1 1 7630 8037 1 1 1 1 3929 4095 1 1 3115 3155 4261 4116 6860 7946 5365 4794 3527 3600 8408 8099 2898 3347 7343 6952 1 2550 1 1 3285 3192 5827 5459 1 1 7093 6852 2853 2942 9198 10030 3396 3338 7854 7044 3161 3392 1 1 1 2476 254.1281@2.033 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13834 1 1 1 1 1 1 1 1 1 1 Glutaconic acid - 2.0343776 5661 5788 1 1 1 1 1 1 3051 3522 1 1 3156 3773 1 1 1 1 9500 5770 1 1 5058 5386 3767 1 3299 1 7082 5012 7419 7675 21057 21950 8211 8631 6327 4777 5573 6129 3950 1 4692 1 1 1 4969 5883 16265 19257 1 1 6408 7182 8152 7419 1 1 1 1 86.0365@2.0283663 1 1 1 1 1 1 1 1 1 1 7846 1 1 1 1 1 1 1 1 1718 1 1 1 8576 1 1 1 1 1 1 7314 1 7055 7489 1 4953 1 1 1 1 1 1 1 5298 1 1 1 1 6714 5998 1 1 3912 1 1 1 1 1 1 1 Allysine 17211 14028 12764 12546 13069 12542 8175 7789 14863 14419 15052 15469 9461 11346 20756 22160 6969 7790 8887 10116 11503 12178 15817 16277 13227 10538 6824 6845 12899 10985 17310 17270 23637 24881 20617 22496 9734 11508 15634 15629 17087 18859 23370 22642 21334 20553 15487 15954 26897 27758 7977 8412 11466 10680 17074 18175 8347 10161 12249 12081 116.0221@2.0381763 42653 33465 23913 1 1 1 24506 1 1 20456 1 8901 44695 34184 7153 5233 11861 7026 7480 12420 19681 21156 5543 7520 28377 1 1 1 5313 5024 1 2616 20334 1 14051 1 10364 8616 1 1 60883 37031 30904 63059 1 2996 1 1 1 18914 1 1 1 22688 5355 2321 1 40100 1 1 216.0868@2.0358193 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5255 1 1 1 1 1 1 1 2707 1 1 1 1 1 1 16726 35111 1 1 1 1 1 1 1 1 1 1 204.0439@2.0195847 1 5172 1 1 1 9535 1 1 1 1 1 1 1 13772 1 1 6954 5659 6933 1929 1 1 1 1 3457 4685 1 1 1 5657 1 1 4587 1 1 1 1 5612 1 2387 1 1 1 6383 1 1 4885 1 6293 6106 1 1 5340 4204 5917 1 7785 8868 1 1 PURPUROGALLIN 1 1 1 4177 1 1 6086 1 9147 7474 9678 8754 4245 4640 5392 5222 1619 3363 1 1 7574 4054 2567 4355 1 1 1 1 4719 5048 1 1 1 1 1 6231 1 1 1 1 5678 4667 7417 5786 1 1 1 1 4015 3482 1 1 1781 1 1 1 1 1 1 1 316.1235@2.057 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5543 1 1 1 1 1 1 1 1 1 1 C8 H5 N5 O3 3215 1 1 1 2779 3733 5490 5061 9104 9923 6254 6483 5570 7094 4565 1 1 1 1 1 3795 4847 1 1 1 1 1 1 1 4488 1 1 1 1 1 5890 1 1 1 1 8965 7411 11202 5214 1 1 1 1 4501 4324 1 1625 3017 1 1 1 1 1 1 1 Trp His Gly 1 25915 5151 7124 1 1 8357 5594 25845 1 1 1 19752 25595 6271 8689 7109 1 35735 35524 5024 1 5648 7706 1 4352 5822 7323 15955 17026 1 1 7014 3519 1 1 14624 1 1 1 20381 15927 1 4590 1 1 5313 1 8161 5928 11036 10323 1 1 8807 1 11442 10569 14762 13876 C7 H10 N2 O6 1 4260 1 4144 1 3881 6418 5079 5163 6055 7690 4552 2451 5063 3563 4377 1 3773 1 1 5414 5555 1 1 1 1 1 1 1 1 1 1 1 1 4628 5010 1 1 1 1 4739 7873 12004 6411 1 1 1 1 8399 10171 1 1 1 2692 1 1 1 2526 1 1 135.9006@2.0715258 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8560 1 1 1 1 1 16584 1 1 1 42282 133955 74081 1 1 1 26379 1 98374 1 14762 10100 1 1 1 1 18611 29559 1 1 25023 23414 16497 1 1 1 1 1 217.0655@2.054913 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6150 7518 1 1 1 1 1 1 1 1 1 1 959.4139@2.092256 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2471 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3819 1 1 1 1 1 1 2737 1 1 1 1 1 1 1 1 2417 1 1 1 1 1 1 1 1 1 1 Isoacitretin - 2.0841198 191006 1 138793 313453 1 222520 278774 262604 271808 222576 200902 172228 121693 1 1 207534 179723 312699 227564 280618 163046 1 274905 203599 194353 89676 1 85920 102332 102676 1 60635 73060 1 1 1 72516 1 75223 76082 76577 1 64240 69867 1 1 81351 75308 1 92320 77536 1 87197 55160 83507 1 1 77251 62579 1 2-Hydroxyethinylestradiol - 2.0854297 207849 194327 254748 242408 214361 1 298674 248886 205921 1 200681 190487 201518 232654 1 1 214850 278776 1 389489 219065 220831 198267 1 1 83528 147717 102738 117160 78676 90277 1 81464 1 79656 1 1 1 1 62645 1 1 89152 39718 72522 1 1 63858 1 85087 1 96005 1 63206 56576 1 87402 1 77065 1 D1-2-Hydroxymethylethisterone - 2.08192 108057 122606 154667 132032 73558 108403 166000 1 126902 1 132416 1 126279 101873 1 1 78144 1 129845 145650 100540 1 114448 1 99492 42579 57813 1 1 42570 36940 46608 41065 35432 33188 45048 39214 1 40485 47851 49139 41686 38674 46710 40025 47229 48551 1 107444 40963 55737 51563 46483 31990 36198 44058 48449 1 1 1 C15 H33 N11 S3 1 1 9851 9968 1 1 1 1 1 6693 1 1 1 1 1 1 1 1 1 1 9808 4503 18289 18829 7514 1 10884 8074 1 1 1 1 12702 13026 10633 8075 1 1 1 1 14971 13773 1 1 1 1 1 1 5295 18584 2697 8625 12953 13501 1 1 8162 7483 1 1 983.9939@2.0998278 40315 1 29314 1 1 1 39425 1 1 1 1 35589 15601 27304 60783 1 36600 1 1 1 1 31591 33389 40946 33435 1 1 1 24250 12061 1 1 27461 1 44916 31741 43446 1 27289 1 1 1 20486 47421 42372 1 1 26269 21300 23203 1 1 1 43832 20422 1 1 37743 39454 1 981.0165@1.9703419 1 1 4542 1 1 1 4215 9687 1 1 1 3890 3809 1 1 6787 6990 1 11057 1 14286 1 15769 6211 1 1 1 10643 1 2757 1 1 3297 1 3007 8609 1 4596 1 1 1 15953 4665 3096 1 1 1 21338 3662 2322 1 1 1 5235 1 1 1 10452 1 13676 Salicyluric acid 15669 29668 17872 17704 1 1 1 1 1 1 1 1 14213 32417 1 1 4885 10352 1 1 1 1 1 1 9830 8240 1 1 1 1 1 1 170700 114183 16205 16564 1 1 2954 6123 1 1 1 1 1 1 8712 5005 7583 10770 1 1 116252 156489 1 1 1 1 1 1 C7 H10 N4 O3 - 2.1346147 82937 156308 214859 236598 1 1 9689 11144 1 1 226573 220485 24031 20956 265902 1 1 1 13989 1 1 1 157137 157955 82909 84466 58536 36741 158346 1 213266 1 1 32713 1 1 231402 230705 85562 81195 1 245181 1 1 69440 57418 1 47867 1 168132 144948 1 1 1 1 220901 1 1 279453 280732 Carboxyprimaquine 7278 1 14466 10076 16369 16825 1 1 17272 13439 1 1 1 1 7789 6103 1 1 1 1 8937 8628 20765 21620 6410 5686 14530 14252 6382 7147 2439 1 20493 20679 1 1 1 1 3450 6015 13238 10531 1 1 1 5492 6599 4547 15959 15358 10346 13464 10664 8905 6388 6446 1 1 6822 11138 Chlorogenic acid - 2.1337886 60738 63875 114526 107099 151698 158779 30222 33611 143088 147873 49575 45557 48780 40907 72200 68114 24280 26578 15846 22077 69954 81555 191520 189021 67998 64967 94476 104490 48523 60107 45293 48811 153712 155368 58153 56231 18888 21037 47666 43848 117031 116209 34072 29063 49777 45267 43845 45318 146109 157810 95001 89999 93495 93020 44821 47505 21407 22998 71485 75188 BMPN-benzoic acid - 2.1350398 1 6524 8581 10892 16330 14465 1 1 15028 15630 1 1 1 1 4334 4395 1 1 1 1 9333 7985 19870 19969 7281 10735 9554 9551 5923 7048 3960 1 20167 19828 6392 7093 1 1 1 3500 14325 14407 1 1 1 6392 2483 1 14555 24853 12323 10250 12680 11602 1 1 1 1 7812 10341 C16 H18 N2 O5 20636 20093 39676 38637 54610 57359 10854 8061 61283 53519 18696 18801 14574 13337 23282 20911 9496 9125 6913 7451 22326 17512 74606 70280 23261 23343 38919 39836 23734 23562 15984 17735 63023 63134 20933 4455 7295 8524 18247 18745 40015 38827 8896 12972 19769 18669 17818 19683 50025 54710 36588 38293 35209 34033 14309 12689 10407 11527 29293 33887 242.1146@2.1294365 1 1 1 1 10815 4189 1 1 1 1 1 1 1 1 1 1 11684 12804 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14477 14717 1 1 17064 17603 1 1 1 1 1 1 1 4537 1 1 806.9902@2.0961432 1 61978 42603 44568 32779 1 23743 1 1 1 1 24064 60893 1 1 69198 1 34505 1 1 1 29546 56279 48761 1 36366 71759 47090 72309 37523 1 1 28374 36753 74841 1 31049 1 1 1 1 1 21987 31672 47018 40671 1 1 1 31389 1 1 1 18861 1 42190 1 48724 23286 37658 C20 H21 N O23 S2 - 2.1099741 1 12141 8079 8692 1 1 13217 1 1 1 1 1 6870 1 1 1 7580 1 1 1 1 13371 1 12656 1 1 13624 8712 13073 6840 1 1 12692 6920 1 7680 5717 10344 1 1 1 12022 5448 12431 5692 9072 1 1 9634 6417 1 1 1 6739 1 5858 8464 5773 1 6744 692.9799@2.107244 1 9967 5805 1 1 1 1 1 1 1 1 1 3308 1 3654 1 1 1 1 1 1 11240 1 5018 1 4631 3742 7222 1 4840 1 1 1 4183 6050 1 3372 8130 1 1 1 9829 6245 4042 4836 10863 1 1 1 3883 1 1 1 1 4667 1 1 1 5280 1 C11 H14 N2 O4 S 13064 13308 16635 17044 9591 10761 10181 8673 11918 12277 16445 14656 12551 11551 11254 11495 7916 9498 9396 10712 16567 14429 9863 9824 12256 11499 5910 6516 8051 8168 10524 12574 14218 14227 18657 21138 8068 7252 10343 11128 16514 15086 18111 18724 6419 5137 10328 10881 18529 17605 5699 7184 9094 10136 10235 11966 10709 9769 5979 6224 C31 H42 N2 O4 S2 10288 11466 14528 13729 9580 10682 7689 7251 8620 7546 11392 11691 9918 9656 9532 8877 7949 7628 9924 10192 10953 10570 11143 9934 12703 5474 1 1 1 1 5421 6092 8846 9456 6526 7254 1 1 6205 6785 4986 4858 5369 5655 6615 7035 6697 6779 5416 5164 1 1 1 1 5555 5933 1 1 1 1 285.0951@2.164581 6670 1 1 1 1 7511 1 4136 1 1 1 1 1 1 10608 1 1 1 1 1 12381 1 1 1 10935 10455 1 1 1 7825 9339 11614 9018 10160 1 10735 1 1 1 13974 1 1 12504 6912 1 1 12376 12496 12081 4459 1 1 5333 7957 1 10511 9150 9408 1 1 C12 H20 N2 S3 6323 5086 6823 7242 4558 1 5172 4282 4981 1 8798 6649 5362 5158 5248 5262 4786 4148 5052 5758 6474 6759 5582 5515 6023 5397 3368 3959 1 1 5928 6015 1 1 9566 9382 3849 4435 5387 5233 6821 6352 2890 7381 2618 1 5048 5296 6658 7621 3529 1 3953 4383 5531 5772 5660 5156 3605 1 606.409@2.137532 1 11032 1 1 1 1 7754 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10704 1 24386 25757 1 1 1 1 20335 11684 17345 1 1 1 18922 15133 1 1 1 1 1 1 1 1 1 1 C16 H16 N2 O S3 5800 1 5725 5247 4277 1 1 1 1 1 5228 1 4173 1 4997 1 4833 1 5179 5661 5408 1 1 1 7346 7243 1 5030 4839 1 6975 7774 12531 10768 9278 9124 5244 5576 7636 7396 6205 5965 6876 5865 8390 10212 8045 7482 5996 6175 1 1 3745 5431 7689 8109 5719 6199 4676 4756 Pseudouridine 364707 363147 441633 420106 304900 303405 275462 279429 280620 288487 419474 405825 349303 345156 314794 311596 288453 201960 356334 358970 385644 391454 312239 307969 453931 449934 303447 319074 307178 306628 452395 457313 640353 633177 567487 591116 337264 340344 433836 440121 431148 430142 510847 492815 529149 531278 431507 437041 447009 452943 283150 270966 346602 342537 458035 462614 402805 401236 302284 300420 Acipimox 51411 51347 60518 60137 44324 43811 39022 39682 41033 41934 62933 59466 49457 50681 45448 42613 42369 43817 50803 53278 56004 59370 45165 46942 58913 64249 45162 47300 44507 43805 66968 70117 92245 96653 85897 84748 49979 50946 65412 66704 64313 65872 75477 77769 76389 76557 65239 65001 67289 65131 41274 39994 52434 53156 66753 69590 61293 61945 45747 47147 C11 H16 Cl N3 O6 9705 12010 12367 11287 10405 10090 10968 10719 11007 10373 13103 5271 19647 18638 10509 15489 9760 10520 21926 8887 18423 26394 10963 10843 5397 22244 7007 7105 6114 3411 19790 12294 1 19812 13748 16351 7280 7139 27928 27634 31074 30139 26514 27748 40585 29204 27950 28435 11344 14409 9485 9329 11516 16322 21959 19419 17721 17870 15579 15701 190.0829@2.164244 1 1 3026 1 4421 3563 1 1 1 1 3843 3519 1 1 3910 3749 3780 3983 1 1 1 1 1 1 1 1 1 1 1 1 3138 2950 1 4481 5763 5187 3233 3279 3171 2916 6130 5489 3537 4452 9738 8098 3000 1 5311 5908 1 1 1 1 1 1 3505 3819 2935 1 636.3842@2.1553552 1 1 1 1 1 1 7722 6209 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9761 1 1 6023 22429 1 13776 1 1 1 1 1 1 1 1 8171 18593 1 1 30854 31929 1 1 1 1 1 1 10172 8584 9072 6105 C14 H20 Cl N O S 1 7168 7852 7156 7217 1 4053 2642 7181 7390 4652 7313 9046 9808 1 10040 1 1 9265 8972 1 13810 7795 7394 1 1 1 1 2986 1 1 1 1 1 10286 1 1 1 14936 2266 13439 12914 1 7577 21086 20646 1 1 1 6682 1 1 1 1 10827 1 1 1 8497 7382 321.0718@2.20397 1 1 1 1 1 1 2759 1 1 1 1 5644 1 1 7254 1 1 1 1 5298 1 1 1 1 9551 1 1 1 3738 8063 1 8645 4933 1 9371 1 1 1 1 1 1 1 1 1 1 1 1 1 4428 6342 1 1 1 1 1 1 1 1 1 1 141.0483@2.2367742 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4086 1 1 1 1 1 1 1 1 9638 10737 1 1 1 1 1 1 1 1 1 1 127.0376@2.2325912 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3940 1 1 1 1 1 1 4465 4176 11033 12761 1 1 1 1 1 1 1 1 1 1 C5 H12 O7 1 1 1 1 17811 18016 1 1 20956 19791 29562 28941 24642 21441 21147 22166 1 1 1 1 1 1 31271 29124 1 1 1 1 1 1 24994 23775 1 1 38421 37865 22412 26188 73384 73789 34720 24348 18958 1 1 1 72670 74870 187952 190803 1 1 52854 50660 29595 25117 1 1 30199 30632 99.0433@2.231 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4092 1 1 1 1 1 1 1 1 1 1 114.0414@2.2315516 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3394 1 1 1 1 1 1 1 1 1 7737 8461 1 1 1 1 1 1 1 1 1 1 80.9647@2.2121248 7469 8536 6254 1 6517 5457 4995 6814 6665 6597 12893 11233 7923 8453 5002 6787 7272 7482 6655 7172 7929 6709 9550 9555 12523 11233 9285 9797 6499 6234 10558 10191 15105 16804 13314 10299 6853 2456 4239 11848 4074 7749 10212 10960 6952 7546 4624 2632 7741 6858 6357 6228 10363 7423 10804 11079 6665 7481 8629 7818 2-Hydroxyethanesulfonate 41770 42484 28329 27710 28744 29054 27320 26028 33449 34263 57832 58036 41892 42671 25993 25359 35298 39244 28302 29660 39857 37835 45976 47228 65181 65656 42977 48242 28961 29031 56786 57674 84699 83865 73032 74259 43178 43887 1 1 40848 40679 55416 56633 37274 37460 1 1 37734 36917 31098 28288 54133 50539 55081 57019 40378 37434 39018 38174 1-Methylinosine 5084 1 6689 6356 4653 6441 1 1 1 5706 5749 5875 1 1 4136 1 5146 1 4490 3806 12816 14363 3880 1 1 1 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17154 1 4792 79802 88558 58715 61458 23141 48047 13571 16366 1 1 12762 11884 C13 H20 O5 20355 16954 21794 22627 25906 23536 15299 17092 3900 1 20295 22130 4688 11485 22253 19435 11074 10385 13161 14245 17643 27319 19077 17678 15292 15670 13253 18349 17443 15623 13680 17231 17673 21902 23008 17351 9445 9837 14709 16361 43974 44033 1 1 18526 19103 14746 15585 24704 22988 23489 25586 23190 9340 18506 18504 22768 15851 10975 14511 140.9926@2.3720372 8447 11434 4792 3639 9647 7946 1 1 7172 7804 7139 7039 5745 7425 7748 6857 7611 6497 6095 4928 11943 10588 7219 7503 7909 5664 6412 5878 8334 8648 4268 4771 6868 6967 8315 6865 1 4761 5392 8090 1 1 5767 1 7156 7306 6438 6019 9047 10574 4773 2546 1 1 5290 5084 6039 4833 7336 7977 73.9506@2.368696 3280 1 1 1 1 6185 1 1 1 1 1 2080 1 1 1 1 1 1575 1 1 1 1 2324 1 1 1 1 1 1 1 4217 1 3174 1 1 1 1 1 1 1 1 1 1 4020 1 1 1 2549 1 3606 1 1 1 1 1 1 1 1 1 1 692.9801@2.3637328 1 1 2847 1 4286 1 1 1 1 1 1 1 5129 1 4483 1 1 1 1 1 1 1 1 1 1 1 1 7037 9150 1 1 1 1 12808 1 4774 4011 1 1 1 1 1 1 3900 3577 6268 1 1 2472 4448 3738 1 1 1 1 1 1 1 5607 5444 806.9903@2.369476 1 1 70082 1 41540 1 20608 1 46211 1 1 1 36836 23603 35556 1 1 1 1 1 1 1 46724 23027 1 1 1 1 1 1 1 1 38197 32331 81636 1 33874 1 1 1 1 1 1 1 27348 1 1 1 32190 37545 21248 1 1 1 1 1 1 24536 26056 26729 Lecanoric acid 10034 11154 13734 18747 9292 10396 7725 8516 12660 9231 14251 20250 12735 9412 17801 12562 11412 11412 9520 6402 11240 9845 13473 14892 9457 9762 10926 11758 9210 9557 12727 12503 15301 13618 9046 19653 9070 11259 10961 15361 10490 9643 11390 16587 21168 21334 12663 13429 21170 21941 8311 4383 14353 15738 13419 14356 9900 10776 11094 14098 130.0627@2.4652035 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8351 1 1 1 1 1 1 1 1 1 1 23960 1 1 1 1 1 1 1 28315 1 1 33733 1 1 1 1 1 1 1 1 35360 8577 73.9506@2.6082058 14718 1 1 3935 1 7784 1 2915 1 1 2286 5207 3505 1 1 1 1 1 1 1 1 1 6497 1 1 1 1 1 1 1 1 1 1 8541 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4588 1 1 8371 1 1 1 1 1 1 1 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15362 23403 17643 19598 22324 22014 19010 24400 24559 14787 20929 20347 24010 22081 22273 19605 18755 16685 13962 20260 21094 18723 21592 14560 17327 1 1 17488 17899 17069 16541 12433 11574 17271 16474 10806 13059 20195 16962 17386 24046 18917 21321 8570 7927 20888 19534 20606 24186 15250 19414 16790 15011 14355 14834 16448 15975 25123 23671 513.273@2.5382695 33650 32445 1 1 8951 8112 1 1 1 1 10911 1 1 1 12894 1 3052 1 1 1 1 1 1 1 1 1 19193 20527 1 1 1 1 1 1 1 1 1 1 5087 4640 12957 14653 1 1 1 1 1 1 1 6367 1 1 1 1 1 1 1 1 1 1 C13 H18 Cl N S 7360 7975 5443 5352 4567 4269 9722 7766 1 3697 5246 5788 7635 5161 5449 5505 6406 6914 7490 7250 1 1 13203 3787 1 1 4941 5467 5149 5619 5367 5705 21226 22763 7393 7731 7024 6813 5407 8853 1 1 11527 15230 13613 11449 9293 11105 8520 8620 1 1 1 1 5734 5829 1 1 1 1 Pantothenic Acid 22126 73810 40953 35677 27650 39998 60599 68374 13223 35325 30049 46521 44113 36232 17213 34748 61147 46050 19102 52680 19509 26718 23498 24357 35483 33169 36588 35343 37708 31500 34415 44648 130055 157710 58345 58381 52320 44696 75469 76488 1 12454 107162 82655 103113 97354 81949 66681 56139 80262 32551 27764 12957 29935 41229 34909 30187 9483 9099 35812 C5 H8 O3 1 1 1 1 5370 5732 1 1 1 1 1 4032 1 1 7270 8440 7405 5594 4329 8128 1 1 8628 7256 8392 8736 19297 30387 6395 2416 6826 6406 14868 6749 3686 5416 6161 6999 25880 20991 1 1 1 1 1 1 22141 19796 7445 14034 5525 3395 4480 4851 7784 11732 10242 8919 42072 40099 114.0296@2.5844812 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3087 1 1 1 1 1 69438 1 9353 1 1 1 1 1 1 1 1 5748 1 1 1 12827 1 1 13856 14482 1 1 C18 H17 Cl N4 O5 8802 10469 14052 10791 1 10891 9573 10502 10023 14965 12600 14994 9284 1 1 6970 3546 1 1 1 13822 14250 6091 1 11318 1 14936 14325 8561 12144 8326 1 8815 10345 1 1 1 1 1 11793 12263 13980 10969 14771 1 1 1 1 14105 15237 1 10884 1 11879 1 1 1 2927 13344 1 D-Glucose - 2.5938544 1 27090 7851 20983 26403 25769 17895 13724 7388 31657 10309 22776 20600 19428 12241 10479 19709 15293 9130 1 30260 32568 14462 18117 54191 52020 1 1 28691 35659 16468 23011 17630 1 45012 38011 60992 24335 533125 1 44195 50185 15243 42826 19901 19411 120771 1 1 27963 11118 11994 41065 33628 12189 20394 1 52579 1 1 C9 H19 Cl2 N11 O 27967 26009 23857 15671 27218 28182 30877 27496 38618 38643 34417 37443 23651 17313 21043 14661 1 21048 1 21497 38305 40804 17233 1 33654 28446 21086 21721 12885 25512 20546 21747 26231 15630 35948 37009 15685 21031 93976 96573 29892 38962 37868 39978 11051 12553 95170 96156 46849 49159 17817 1 33434 27903 1 21111 25862 27546 18986 17983 C8 H11 Cl N4 O4 S 1 1 1 6419 1 1 1 1 1 1 1 18171 1 1 1 8522 1 6114 1 1 1 1 11531 10205 17466 11381 1 1 1 17870 1 1 26825 24968 14406 22192 3453 10806 1 1 7716 1 1 2410 15294 18579 1 1 4910 21105 22025 10237 1 6125 7842 13027 17150 16689 1 2505 C18 H16 N4 O5 114640 129592 134316 127517 123693 126446 122031 3824 180715 168514 161903 150835 84775 112929 95096 87415 91609 87041 90211 96691 179807 175871 78523 74511 111459 127490 88919 110310 116864 114764 86632 100162 109449 100885 169935 177309 83466 98435 458510 465477 184722 165288 180161 183706 50787 54409 457627 443128 208741 227263 83052 71543 146868 143338 92918 92996 118988 131074 71445 82283 90.0318@2.6262867 1 1 1 1 1 9955 1 1 7093 11367 1 1 1 1 1 420389 1 1 1 1 1 1 1 1 1273918 1843670 1 1 1 2129836 1 1 1 1 16843 13624 1 858512 352518 1393360 17381 15184 1 1 1 1 985443 1160420 1 16403 721984 1 6812 10806 1 1 17667 18307 79084 2478224 Hypoxanthine 23739 21401 70482 64384 26224 28057 40661 33748 50115 48495 55677 37647 24703 23548 52909 54177 20768 20830 31149 31470 93482 92286 50856 39720 67578 66705 42822 45904 38530 41669 38114 37861 58747 58681 67096 74318 34796 33339 33765 33913 39152 38902 44855 46342 39465 65974 32266 32071 77705 77203 53114 53542 39939 40154 38932 40109 23889 25178 46247 42545 216.2154@2.6138318 1 1 1 1 1 1 1 1 1 1 1 1 1 25071 1 1 1 1 1 1 1 1 1 1 1 1 11983 9263 1 1 1 1 1 1 1 1 1 1 1 1 55548 1 30832 1 1 1 1 1 1 42347 1 1 1 1 1 1 1 1 8810 14044 114.0297@2.6682808 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2881 1 1 123237 1 1 1 1 187954 1 1 1 1 1 1 84297 9452 1 128727 1 1 1 1 1 1 1 1 1 5903 1820 1 1 1 1 1 4399 1 70054 46073 C6 H13 Cl O6 3781723 3679552 4479991 2972599 614317 3739761 4671541 1 4143145 4444455 3882463 3873555 4910268 3743790 2579319 2550094 1809612 2918912 3182416 3280374 4443750 4332959 2316096 2339600 6656220 6558290 1 2769929 3865972 3842687 3244704 3473820 3954367 4024099 1 1 3424623 3654662 992701 1434909 1 1 6186125 6397375 3058503 3223226 95212 2118523 7152541 7236365 2515568 1940636 4478806 4649127 3180380 3410872 5937573 5898175 2584612 1901113 FAMPRIDINE 5619 5869 7909 7529 1 1 6592 6690 4396 4082 9317 10277 12598 11940 4515 1 5645 6028 5260 5675 1 1 9300 9240 1 1 4216 5229 1 1 8947 9213 4363 1 1 1 1 1 5701 5460 1 1 11253 10070 9763 9553 5781 5750 5930 6705 4382 3095 1 1 8203 9021 1 1 4058 4156 Urocanic acid 13371 10769 15041 13512 5778 5903 1 1 7893 7829 1 16198 25045 24629 8188 8074 10897 10858 10899 11416 5446 5573 15736 16130 5411 5334 4877 4609 1 1 17068 16361 6828 7258 5434 1 4925 4800 5099 5734 1 3916 19212 20216 16262 15455 5179 4186 10742 11784 5905 8660 1 1 16510 15875 5225 4969 1 4481 404.0874@2.6648796 1 1 1 1 1 6193 7444 1 7502 1 4942 1 1 1 8860 1 9454 8675 6436 1 2735 1 8076 9154 1 1 1 1 5489 9030 6646 7456 1 1 12372 4292 7756 7871 1 1 1 1 1 1 1 1 1 1 1 5557 9352 5099 8754 1 5929 1 1 1 1 8287 114.0289@2.684867 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6037 1 1 20632 143055 86691 1 185290 9510 41656 38316 1 9197 3417 1 10024 77236 206728 146293 14456 39035 13268 14683 6414 2443 134910 1 1 2005 56160 60333 29164 36617 38047 1 54380 52736 51202 135238 294.0195@2.6414597 1 1 22424 1 1 14038 1 15052 1 16065 22167 1 1 1 1 1 15463 5418 17227 1 25448 1 1 1 3767 6505 1 1 1 2804 1 21137 1 1 1 2770 3394 1 1 1 1 1 1 1 1 4136 1 1 1 4216 1 6766 1 12726 5257 1 1 1 1 1 1-Methyluric acid - 2.6962035 1 11070 5934 4440 4212 1 1 1 1 1 8985 8853 1 1 41695 45991 1 1 1 1 1 1 20666 18290 7469 4990 1 1 1 1 24967 24271 1 1 12636 13896 20007 21561 1 1 20324 17630 12069 11498 2132 1 1 1 22364 23304 15412 13046 1 3952 26837 27320 1 1 1 1 C10 H20 N6 O7 S 1 1 1 1 143226 55884 19058 133701 121604 122253 1 18757 13546 1 128213 135011 164597 174528 104885 97007 1 1 130014 137493 1 1 280248 324233 199183 255769 125696 123754 96218 1 1 19203 142686 128407 1 1 1 1 18376 21348 75110 78407 1 1 19234 20259 95830 104282 1 1 120680 118039 1 1 349629 361467 C12 H23 Cl N2 O2 27196 15574 1 1 1 23258 27855 26260 1 26145 1 1 33003 24151 1 1 21512 31775 1 18878 1 1 1 12779 49863 50366 21196 30948 34563 32425 17466 26924 29921 30449 9478 11918 38643 35290 27871 11697 35651 22227 15626 17807 30553 32458 16123 1 1 5833 19067 1 27965 25095 14946 17546 38529 23952 1 1 216.2154@2.7122836 1 1 1 1 9622 1 12931 1 1 1 1 1 1 15598 1 13314 1 20119 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6668 1 1 1 1 34592 1 15971 1 14295 1 1 1 1 21279 1 1 1 1 1 1 41954 43177 1 1 95.9878@2.7023456 16884 17526 6494 7082 7503 7476 7083 7542 8579 9577 7669 5615 6763 7188 7754 6530 7979 8319 9364 8197 8106 8222 6611 7510 5796 7816 10175 9839 6980 6960 5477 5076 9757 9205 5613 5404 4557 3861 1 1 6833 6280 4196 4543 7532 7978 1 1 4867 5576 4235 4292 5342 4966 5838 5340 6107 5897 5628 6087 3-Sulfinoalanine 3085 3428 2281 2108 3075 3183 1 1 1 1 2483 2481 3285 3342 2495 2824 2760 2795 2013 1832 2404 2497 1 1918 1795 1768 9301 9182 2544 2380 1641 1 1 1 2275 2241 1 1 1 1 3089 3301 3407 3355 1 1 1 1 3149 3505 2539 2923 1 1 1 1758 2087 2033 1 1 C8 H22 N6 O S2 6929 6150 6277 7270 1 1 7625 8218 2144 2742 2619 2741 3373 3261 1 1 1 1 3912 5269 2478 1 1 1 1 1 1 1 1 1 1 1 3081 3252 5869 4799 1 1 1 1 1 1 11222 10714 3279 3447 1 1 1 2194 1 1 2489 2768 1 1 1 1 1 1 294.0185@2.756925 1 1 1 1 1 1 1 1 1 1 4334 7179 4589 7974 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7011 5616 1 1 1 1 2576 1 1 1 1 1 1 1 4043 4526 1 1 3203 1 1 1 1 1 1 1 301.0246@2.7382238 9234 8093 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6831 6269 1 1 1 1 1 1 5770 5940 19185 23308 1 1 23309 28206 1 1 1 1 1 1 1 1 1 1 15579 12492 1 1 1 1 6233 6217 1 1 1 1 C9 H19 Cl2 N11 O - 2.7118862 24005 23122 14101 12088 31047 30560 20643 3536 24716 25826 5400 23106 3590 7385 28211 30157 37949 39730 24165 23483 24722 1 28479 30200 18214 26798 69324 69576 39149 12678 27417 26733 19586 7555 1 1 6722 30381 1 1 22820 1 3880 4139 17186 1 1 1 4149 6648 41623 44008 23523 22890 27616 24203 20266 22070 72960 76186 275.0091@2.7507372 1 1 1 1 1 1 4543 5041 1 1 1 1 5905 5557 1 1 1 1 1 1 1 1 6281 6319 1 1 1 1 1 1 11133 11210 10532 16674 1 1 15398 16738 1 1 1 1 1 1 1 1 1 1 4868 3971 1 1 1 1 11604 11570 1 1 1 1 C13 H4 N4 S2 7782 8586 5545 6900 3108 2180 7033 7563 5600 1 4994 5822 3781 5707 3084 4807 2786 2901 2722 3150 1 4616 2462 4632 1 1 9250 29099 11096 8151 2272 2732 1769 1569 4183 1 1 1 18300 40189 1 1 1 1 4955 6408 40140 15229 1 3334 2096 3121 1 2406 1955 2620 1 1 26193 26194 706.9961@2.7141929 1 1 1 1 1 11983 1 1 1 1 1 1 1 1 7071 9048 6385 6114 9256 1 1 1 1 1 1 1 1 1 11799 12982 1 1 1 1 11825 1 1 9803 1 1 1 12103 1 1 1 1 1 11436 1 6593 1 1 1 1 1 1 1 1 1 10178 806.9903@2.7048275 1 1 1 1 1 55810 68921 70973 27084 28559 1 1 1 1 52829 47979 38838 43217 19945 1 1 1 1 1 1 1 1 1 64288 31879 1 1 1 1 1 1 1 47316 1 1 48631 1 1 1 1 1 1 1 27460 34388 45464 29360 24925 1 1 1 1 1 35507 51111 C18 H17 Cl N4 O5 - 2.7497637 8353 7918 5694 7373 7644 1 1 8069 1 7573 9235 9443 6135 6393 1 10083 1 1 1 6708 10028 9280 1 1 1 6928 1 1 4746 1 1 1 6730 5931 7102 6044 1 1 1 1 7151 4818 1 1 4358 5376 1 1 9969 8935 1 1 8222 6901 1 6668 5629 1 1 1 C10 H20 N6 O7 S - 2.7697587 104906 102516 60162 84062 1 80120 83563 85678 1 1 123014 105140 67289 66720 1 1 1 1 1 1 114683 116394 1 1 99581 129330 1 1 38879 1 1 1 1 86711 74169 62548 1 1 1 1 110214 87031 27476 27517 1 1 1 1 114057 104809 80929 92367 110256 106131 1 1 86480 100555 1 1 556.1603@2.7094343 1 1 1 1866 1 1 2209 2147 1 1 1 2453 1 1 2762 3087 1 1 1 1 1 1 1 1 1 1 1 6008 1 1 1 1 1 1 2174 2220 1 1 2839 5149 1 1 1 1 1 1 14994 12838 3150 3626 1 1 1 1 1 1 1 1 6237 1 378.1661@2.7923813 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4158 1 1 1 1 1 1 1 1 1 1 511.2577@2.7612228 8026 8972 6930 7092 1 1 7474 8721 1 1 8243 10400 1 1 1 1 1 1 1 1 7366 6825 1 1 1 1 5311 6041 1 1 1 1 1 1 7508 9692 1 1 1 1 10597 5271 5355 1 1 5697 1 1 6051 6261 1 1 11722 7598 1 1 2124 1 2902 6187 182.0501@2.7435615 6538 1 1 1 1 5484 1 1 1 1 10431 7253 1 1 1 1 1 1 1 1 1 1 5302 6242 1 1 1 1 8716 7987 7491 7105 1 1 1 1 13168 7775 1 1 11648 3912 1 1 1 2312 1 1 14462 8350 1 6100 1 1 5873 5303 1 1 18050 26225 367.1147@2.7768974 1 1 1 19281 1 1 1 18391 1 1 21995 1 14206 15268 1 1 1 1 1 1 1 23776 1 1 1 1 1 1 1 41507 1 1 1 19123 14021 11980 24490 1 1 1 1 19552 5789 6695 1 18158 1 1 23601 15359 1 1 1 1 1 1 1 1 1 1 114.0263@2.7431169 1 1 1 1 57583 58809 1 1 38296 41735 7300 1 1 1 1 1 75851 77597 21560 1 4859 4195 16939 1 1 1 100922 192714 1 1 1 1 36305 31874 4179 2227 1 1 1 1 1 1 1 1 22896 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15471 1 1 7211 6788 13648 11630 12899 12680 18025 3642 14644 13584 14082 16975 15261 19120 11447 26501 Acetoacetic acid 18235 20335 1 13214 74431 78689 10244 11422 2533 49538 16402 16637 1 7364 35475 38636 1 1 39672 31682 22585 23510 36989 41252 128052 157705 137494 156911 15475 12749 47020 5416 40832 31702 9786 1 89825 80839 156100 11763 35776 36422 1 1 26342 28078 171100 157720 15751 11430 71933 67029 16389 36402 42520 38025 52434 47698 138551 114508 C16 H26 O3 S - 2.737465 41114 40565 51396 47025 1 1 48970 53501 32239 1 41253 27395 53887 53646 31171 15478 1 38214 1 1 20026 1 39000 40806 47594 25607 7492 9091 7933 15299 1 6832 5545 6703 24866 1 1 11366 1 25840 1 1 1 1 7807 13722 1 1 26979 11818 7659 24871 9151 4679 5445 15879 12789 1 8184 9542 ISOEUGENITOL 6603 7066 4107 6177 7162 2457 6748 6675 14168 3267 10300 7793 1 4246 10246 9742 3071 5144 11181 8830 9007 11116 8978 5511 10551 13843 9914 1 5649 17465 8788 11556 12344 9794 10542 5946 10166 9257 1 1 10400 14526 1 1 6928 6856 15700 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52573 51635 34613 32605 118033 119064 186101 187686 107491 106868 129286 128689 5792 5551 34203 35853 48026 49950 148335 149348 6064 7244 7173 6569 16271 15983 286394 293683 11765 12612 298501 316688 134584 135886 236761 236380 171937 172509 185366 184652 10853 10782 234038 239302 1142784 1156420 13069 11834 257875 251839 297943 302090 20064 18071 163770 167274 198.1929@2.9325697 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20841 20838 1 1 1 1 1 1 1 1 1 1 234.0551@2.9354184 1 1 1 1 1 1 1 1 1 1 1 5388 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4402 1 1 1 1 1 1 1 1 1 1 1 1 1 12511 21435 1 1 1 5257 1 1 1 1 1 1 99.0427@2.9387343 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4636 1 1 1 4777 4643 1 1 1 1 1 1 1 1 1 1 1 1 17024 16270 1 1 4773 1 4843 5118 1 1 1 1 155.0689@2.9403548 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6453 7254 1 1 6847 6722 1 1 5599 6664 1 1 2327 1 1 1 5796 5256 24179 24335 1 1 4892 4815 5820 6984 1 1 1 1 141.0535@2.9405901 1 1 1 1 1 1 1 1 1 1 1 5060 1 1 1 1 1 1 1 1 1 1 1 4216 1 1 1 1 1 1 7881 9552 1 1 8374 8717 1 1 7686 7163 1 4608 5251 5304 1 1 7532 7554 30548 32678 1 1 7515 6593 7890 8383 1 1 4987 5699 128.059@2.9412227 1 1 1 1 1 1 1 1 1 1 5315 4965 1 1 1 1 1 1 1 1 1 1 4399 4261 1 1 1 1 1 1 7677 8509 1 1 8594 8582 1 2895 7781 7981 4915 5818 6220 5671 1 1 7429 7580 32800 31304 1 1 7039 7202 8841 8308 1 1 5421 4920 C13 H15 Cl O4 1 1 1 1 1 1 5430 6044 1 1 1 1 4642 5237 1 1 3995 1 1 1 5555 6963 6210 6855 19761 22619 1 1 1 3488 1922 8275 6086 6644 6272 4483 5618 1 1 1 1 4555 14483 13326 5178 3140 1 1 5737 7165 1 1 1 3908 7914 8464 11365 8860 3837 1 535.2543@2.97187 1 1 1 3387 1 1 1 1 1 1 1 1 1 1 4238 1 1 1 5585 3643 1 1 1 1 1 6027 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5747 1 1 1 1 1 7017 4018 1 1 1 377.1326@3.00085 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7228 9186 1 1 1 1 1 1 1 1 1 1 278.9809@3.01 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2229 1 1 1 1 1 1 1 1 1 1 133.0526@3.0389967 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7130 4184 1 1 1 1 1 1 1 1 1 1 1 1 10264 10960 1 1 1 5924 1 1 1 1 1 1 215.0346@3.036906 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6720 6712 1 1 1 1 1 1 1 1 1 1 Hippuric acid 744147 733136 718130 669435 308505 316933 307544 314404 352201 358591 279399 277057 446309 453464 209014 208948 141676 139616 406339 418876 139824 147325 162528 161221 244936 265035 621307 638766 534708 528929 329449 336856 1078449 1058393 1559711 1681872 195043 196123 339548 340417 586597 590547 226163 199199 659188 659078 346370 346001 2350959 2390792 290075 277665 1272091 1275537 340305 348168 139146 138993 829595 841413 N-Acetylarylamine 72774 71119 68462 63901 29028 32410 28534 28966 32454 34652 26981 27310 41189 42166 21186 22166 12847 13126 35701 37382 12392 12753 14977 15806 23287 28956 62603 62656 49587 49691 30362 30336 98351 99657 134491 137356 19246 18273 31747 37109 54647 52175 13064 18544 57177 58621 36245 33716 207044 207881 26950 25964 114044 110473 30337 30465 14634 14459 78732 80844 Benzene - 3.0397487 15315 15320 13142 12604 3291 6573 6365 5341 6734 7565 1 3861 8374 8706 1 4594 1 1 8313 7504 1 1 1 1 5366 5038 12550 12822 10803 10567 6428 6436 21163 21556 29970 31687 1 1 7642 7745 11203 11223 1 1 12454 11995 7072 7809 47927 48222 5380 1 25324 25373 6471 6907 1 1 18570 16599 237.0156@3.0432003 8134 10521 8481 4700 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14161 14496 7026 6799 1 1 11986 11076 17787 22509 1 1 6452 6309 1 5025 1 1 6677 6986 6989 8719 34903 36177 1 1 18794 19558 1 3902 1 1 17227 13716 380.0965@3.0445592 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3740 4049 1 1 1 1 1 1 5320 6428 1 1 1 1 1 1 1 1 1 1 1 1 16412 15481 1 1 4087 3910 1 1 1 1 7855 8251 247.0452@3.0456338 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7515 7662 1 19465 1 1 16400 15445 15608 8589 1 1 1 1 1 1 1 1 1 1 1 1 13570 13014 1 1 7785 2137 1 1 1 1 9505 7790 278.9831@3.0458581 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6983 7646 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6036 8364 5238 1 1 1 1 1 1 1 1 9847 8446 384.1354@3.103389 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9311 8804 1 1 1 1 1 1 1 1 1 1 161.0833@3.1323533 7658 8194 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15353 22699 1 1 1 1 1 1 1 1 1 1 deschlorobenzoyl Indomethacin 87839 83342 16717 1 35649 39419 1 1 7216 6253 13953 15177 1 1 1 1 6600 6716 5954 6347 9104 9080 1 1 7884 9652 14746 15168 1 1 1 1 24816 25425 7052 7261 1 1 15734 15660 9261 10382 1 1 49242 48255 15365 15217 227410 234724 1 5008 27483 27208 1 1 1 1 1 1 276.0787@3.07288 10523 1 1 1 1 1 1 7698 1 4487 1 1 1 1 1 1 36006 1 1 1 15052 1 1 1 1 1 1 1 1 1 1 1 1 48358 6007 1 1 1 1 1 10421 1 1 1 1 1 1 1 1 15707 1 1 1 1 1 1 1 1 1 1 171.0885@3.1690485 7771 8203 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8469 11335 1 1 1 1 1 1 1 1 1 1 183.0368@3.2053175 1 1 6631 5429 1 1 1 1 1 1 5127 6005 1 1 1 1 1 1 1 1 6438 5975 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7919 8216 1 1 1 1 1 6464 1 1 1 1 139.0414@3.214524 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3921 1301 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5508 1 1 1 1 1 1 1 1 1 1 227.0247@3.211051 5512 1 4700 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3899 3844 1 1 4841 5691 1 1 1 1 1 1 1 1 1 1 1 1 5108 5442 1 1 1 1 1 1 1 1 1 1 3-Dehydroquinic acid 9631 9020 1 1 1 1 10046 10483 1 1 8792 11659 1 1 1 1 1 1 1 1 1 1 1 1 11902 13518 1 1 1 1 17761 11998 6730 11292 24116 16585 7614 11080 1 1 9154 6447 26293 25442 1 1 1 1 9153 13403 1 1 7922 1 7265 11075 7077 9249 1 1 Ser Arg Ala 5679 6391 1 1 1 1 15257 13509 1 1 16480 16186 7496 7518 7245 6402 19973 18969 1 1 1 1 1 1 1 1 17051 17820 1 1 26568 27405 10193 14463 58067 64229 57625 60551 20306 20788 1 1 1 1 1 1 3050 21923 18925 23560 1 1 1 1 25581 23021 1 1 1 1 480.2702@3.3451378 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5644 1 1 1 1 1 1 1 1 1 1 168.0521@3.3522391 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6016 6346 1 1 1 1 4897 5304 4984 5499 5825 5249 1 1 1 1 1 1 4471 4845 1 1 1 1 5237 5777 1 1 1 1 5262 5312 1 1 1 1 543.2648@3.3571978 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6449 7065 1 1 1 1 1 1 1 1 1 1 516.2462@3.3612878 1 1 1 1 1 1 1 1 1 9084 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30881 34376 1 1 1 1 1 1 1 1 1 1 480.2695@3.3691869 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12908 11098 1 1 1 1 1 1 1 1 1 1 218.0534@3.3988905 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10983 5670 1 1 1 1 1 1 1 1 1 1 182.0782@3.3817887 12439 7225 1 1 1 1 1 1 1 1 1 1 8650 5848 1 1 7422 11541 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8618 9018 1 1 1 1 1 1 1 1 1 1 1 1 1 1 19400 20925 1 1 1 1 1 1 1 1 1 1 Pyruvic acid 7168 6690 7977 1 1 1 26972 27425 9111 8374 11432 10616 13848 15949 11937 11839 17187 16294 17514 18192 1 1 8342 9915 42687 42767 10905 11738 16863 14034 23067 22202 1 1 15411 15551 13426 13404 17046 15480 10917 9613 30147 30579 1 1 16543 18219 6897 11904 9666 8052 4438 11263 20964 23388 25383 26217 23204 24415 C22 H32 N6 O8 77585 74369 18722 16614 63109 64500 19257 18203 52581 51757 676381 674038 20610 19934 75052 79287 15964 15160 12034 10104 1 1 92958 92579 23715 25593 82657 84317 72925 71585 7730 7127 77269 78133 106638 107775 1 8249 43384 46164 200973 200757 122470 123578 5365 13235 50099 46256 394088 399355 87025 85746 140382 139418 1 7467 27964 28066 61621 66114 C28 H30 N6 O3 S 9034 8495 1 1 4422 1 1 1 1 1 59774 59619 1 1 9044 9505 1 1 1 1 1 1 9817 2845 1 1 11493 12324 5923 9793 1 1 10750 9819 15195 14117 1 1 1 1 24867 25295 14371 15735 1 1 6743 6784 41465 43901 11438 11598 19294 7355 1 1 1 1 4594 9186 258.0599@3.4275646 1 1 1 1 1 1 1 1 7613 5478 5652 5656 1 1 1 1 1 1 1 1 3941 1 1 1 7016 9344 1 1 1 1 9162 8994 7485 7483 13269 15006 7131 9945 1 1 9449 9050 8990 7566 1 3584 1 1 3855 4365 9697 6250 1 1 9598 8483 1 1 1 1 Uric acid 36325 33530 32695 28013 9277 7248 30053 25252 16056 15050 26129 26694 31803 13172 3298 1 8937 8703 5162 4957 27341 32049 4278 4228 16871 18531 1 1 1 1 5128 5803 12025 12076 33979 20196 5249 4618 1 1 68421 70262 69918 74315 4030 4006 1 1 18816 20257 1 1 15377 16461 6135 5313 33041 28050 1 1 218.0531@3.4054863 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4352 1 1 1 1 1 1 1 1 1 1 416.2032@3.4980361 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8775 8145 1 1 1 1 1 1 1 5211 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2721 6251 1 1 1 1 1 1 1 1 1 1 157.0728@3.5427682 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4730 1 1 1 1 1 6054 7049 1 1 1 1 1 1 1 1 1 1 N-Acetyl-5-aminosalicylic acid 6164 5907 5161 6686 1 1 6137 5474 1 1 5822 4589 9303 9421 5420 4210 1 1 1 1 1 1 20159 20851 1 1 1 1 1 1 13344 14969 46582 43322 5737 4017 41637 41840 1 5666 4677 1 23900 25253 1 1 1 1 16675 17628 3100 1 9655 8933 15034 6717 1 1 1 1 416.2026@3.5350082 1 1 6210 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7801 6164 1 1 1 1 1 1 1 1 1 1 VD 2656 40578 37508 12144 10403 1 1 5409 16242 1 1 1 1 1 1 1 1 1 1 12264 13145 4859 8953 21407 22473 5326 11723 1 1 11749 2784 1 1 8380 9373 14539 21635 1 1 1 1 1 1 1 1 1 1 1 1 50800 51752 1 1 17175 16608 1 1 16339 7666 9377 10567 177.0454@3.5758483 1 1 1 1 1 1 1 1 1 1 2904 6990 1 1 1 5304 1 1 1 1 1 1 1 1 1 6150 1 1 1 1 1 5923 2712 1 8302 4831 1 1 1 1 4998 9301 9666 5915 1 1 1 1 4737 11275 1 1 6008 6070 6121 6340 6222 6741 1 1 506.2125@3.5802388 16811 12434 1 1 1 1 1 1 1 1 22929 23974 1 1 1 1 1 1 1 1 1 1 1 7995 1 1 1 1 13371 12721 1 1 6251 6132 11313 10109 1 1 1 1 9368 7960 1 1 1 1 1 1 50524 53701 1 1 5480 7295 1 1 1 1 1 6199 C11 H15 Cl N2 O S 4887 6949 1 1 1 1 4076 3736 11796 11434 13863 8785 3728 1 1 1 3544 3827 1 1 8126 8222 4305 1 7849 14844 1 1 1 1 14096 10156 11522 8106 22421 22796 14179 13891 1 1 10260 10132 8725 12596 6281 4592 1 1 7397 10490 12978 12866 5242 4853 14635 8892 1 1 1 1 165.064@3.7241359 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3290 1 1 1 1 1 2558 1 1 1 4695 4107 3132 3121 3081 2851 4253 3847 1 1 1 1 1 1 1 1 1 1 191.0605@3.7273567 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4031 4685 1 1 1 1 1 5541 6625 7033 1 1 1 1 6346 5982 1 1 1 1 1 3125 1 1 1 1 Tyr Leu Arg 9294 9643 15365 15066 21026 20114 16205 19238 1 1 18286 39813 1 1 26157 25748 16564 16481 11518 10330 52478 50955 38380 39747 31780 31800 29348 29748 38597 36711 18637 14743 30127 32924 60929 60980 6353 1 9883 10114 34010 35065 8669 1 1 1 9132 10302 108679 107973 32704 31505 16754 17212 6424 14629 53650 57277 30957 31793 C19 H28 O10 S 26351 25099 30215 27571 22834 23203 21079 22002 16080 15467 13851 13560 16092 15328 15403 15791 11082 7661 10356 13761 11712 12307 13443 13549 9942 9764 10164 10656 4021 10052 9191 9500 9884 10144 8809 10543 10601 9778 10453 11090 15206 15353 17359 16861 17039 17196 10723 11084 21488 20869 11821 11229 12251 12634 9732 9755 12639 5332 12636 12223 375.3329@3.9254618 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10999 9723 1 1 1 1 1 1 1 1 1 1 375.3313@3.986 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6612 1 1 1 1 1 1 1 1 1 1 113.1472@4.0108933 2762 2911 5315 6072 4428 4428 3277 2448 3857 4059 4470 4673 2973 2795 4777 4264 3300 3487 2751 2849 5073 4744 4555 4770 4474 4610 4123 4309 3962 4582 4199 4079 6050 6034 6610 6857 3470 3512 4790 4808 4266 4135 6253 6218 4804 5047 4771 4990 8478 8760 4213 4079 5712 5384 4007 4043 4804 4757 4562 4699 Creatinine 186416 189591 314950 297262 268240 261313 192597 190687 247212 253293 274472 279257 202774 201647 266729 264098 226726 232484 210452 206694 291165 293262 299829 281864 273357 270483 267580 271234 269227 266359 252782 253886 336887 340056 370631 380857 227127 229340 288571 292373 266743 263888 349802 355024 298835 304545 290296 288933 447317 450178 262337 260362 332239 331383 255470 255410 287084 286670 278236 289991 956.9755@3.996226 35134 1 1 27077 1 41324 1 1 1 1 1 1 1 1 1 42960 1 1 1 1 56871 1 1 23258 1 1 1 1 66996 1 1 1 90394 91780 1 1 1 147802 1 1 1 1 110332 161794 1 1 1 1 129076 139263 1 1 1 86856 1 1 1 1 93129 1 130.0624@4.0079775 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2190 1 1 5819 1 1 3786 1 3372 1 1 4586 1 1 3005 1 5933 6482 1 8798 3191 1 1 1 4553 4639 4120 5319 132.0784@4.0113993 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5081 3890 1 1 1 1 1 1 5730 1 1 1 983.9938@4.013018 16802 28897 24818 27792 1 1 1 1 28500 30343 1 31498 26641 27917 38495 31388 34299 1 1 34049 35772 33528 41722 49004 1 1 1 1 31872 27545 1 1 1 38940 1 1 33857 1 1 1 1 1 52788 41162 1 1 1 1 28193 58738 1 1 1 41429 39398 1 1 40052 1 1 72.0573@3.990094 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14679 1 1 1 1 1 1 1 1 1 1 1 7564 1 1 3677 1 1 1 1 3048 2769 1 1 1 32605 1 1 1 10825 1 1 806.9896@4.1923304 1 47832 1 34679 1 35581 1 1 1 1 1 1 1 1 1 1 34141 1 1 1 1 1 29104 38456 1 1 68105 1 1 29243 1 1 41935 1 1 1 1 1 1 1 1 1 1 1 38956 34134 1 1 1 23795 1 1 25772 1 1 1 1 1 27128 1 Glc-GP(18:0/20:4(5Z,8Z,11Z,14Z)) 14166 15318 11334 12244 1 1 15245 14968 1 1 25857 21521 24350 22315 11978 11530 15779 17847 17898 18439 15482 17166 11894 11905 22595 23222 8164 8596 4613 1 26496 27220 13600 16430 39128 40161 18161 18050 4948 4515 28810 28471 24085 28214 11559 13108 5018 4787 26401 28099 11398 11571 21974 23051 27868 27270 27346 27156 1 1 1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine 1 1 19508 19382 1 1 1 1 1 1 1 1 1 1 10169 12644 10752 16683 1 1 1 1 14945 15101 1 1 1 1 1 1 1 1 18148 18766 1 1 1 1 1 8008 8716 1 13602 19371 8515 17938 1 10527 10468 22121 5784 17969 12911 5685 1 1 11301 16460 1 1 776.5485@4.373298 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6357 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13991 1 1 1 1 1 1 1 1 1 1 751.5458@4.3846292 1 10259 1 1 1 1 5437 4954 1 1 1 1 8661 1 24699 24572 1 1 4781 7199 1 1 18220 18191 1 1 1 1 7816 7502 1 1 25289 1 16616 16711 9598 9100 1 13580 1 30755 13853 15765 1 1 1 1 1 59318 1 28482 1 1 18501 1 1 21974 1 1 749.5315@4.3809147 1 1 1 1 1 1 1 1 1 1 1 1 11068 1 1 1 1 1 1 1 1 1 1 1 31801 1 1 1 1 1 1 1 30351 1 4355 17272 1 1 25546 16859 51106 26049 1 1 1 1 1 28013 1 61806 61267 1 1 1 24859 1 1 1 1 1 1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 25031 15704 59330 52384 10993 11111 9481 8990 16609 17227 32826 31641 1 21401 38998 38360 35303 35461 17702 14425 37044 36814 40770 41363 6658 37221 9753 13622 15231 14885 44407 44316 13230 62820 4704 7132 15756 15970 6506 6137 6608 6834 33435 32457 69002 57889 36116 5953 116243 18574 9021 41830 60957 60581 7625 45438 49505 32685 28582 29072 753.5552@4.399883 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9619 1 1 1 1 1 1 1 1 1 1 C37 H74 Cl N3 O8 6246 5818 15488 13537 5589 9659 1 1 5363 5185 10048 15296 6116 6418 20051 19213 6874 6965 8273 10568 10572 10555 13988 18898 10367 10634 1 1 5547 5693 15186 15739 16838 23828 9672 9737 10078 7706 11872 12031 15929 15666 14578 12477 16528 16272 13894 11186 34910 49008 18849 18117 28929 36452 15899 16255 15720 14659 10865 7726 466.2546@4.411236 1 1 1 1 1 1 1 1 1 1 7862 8169 1 1 8997 8638 1 1 1 1 6384 1 1 4479 7066 7376 1 4344 1 1 6519 6350 1 1 6549 7105 1 1 1 1 1 1 1 1 1 1 1 1 7487 11885 1 1 1 1 6638 6243 10957 9627 1 1 GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U] 10276 8772 10475 15545 1 1 1 10499 1 1 6615 7099 16137 1 11920 11491 7595 7249 14120 13784 9362 9139 19149 16664 9643 9003 11017 11004 8236 8700 16246 15912 23786 23311 12726 12390 16811 18663 11084 11249 13817 1 37598 1 27211 27735 11330 11309 12774 14544 6774 1 8911 8508 16152 16919 6517 5263 4490 4748 GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 11003 4425 27992 24349 1 1 24423 17601 1 1 1 1 21521 36566 11869 11253 12976 12657 22544 22420 9473 1 32463 32940 10028 8207 11964 12427 11689 11279 11051 5355 25532 26511 10493 11251 21190 21371 12694 5538 12605 5196 77500 102405 14193 14083 10188 12908 13796 15092 1 1 7845 1 13753 5313 1 1 1 1 727.5456@4.447269 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3435 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6017 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12592 1 1 6875 1 1 1 1 1 1 1 726.535@4.441 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4667 1 1 1 1 1 1 1 1 1 1 C37 H75 Cl2 N5 O5 7171 6460 12042 10017 1 1 7149 7131 1 1 1 1 9206 9713 5675 5873 1 1 10445 10622 1 1 19384 10031 5340 5543 8829 6477 5202 10463 8616 7876 13365 13124 5606 5569 7995 7555 5646 5549 7583 7618 30769 30799 16156 15543 6031 8738 6481 6837 10581 1 1 1 8127 8222 1 1 1 1 699.5152@4.4715705 1 1 3989 1 1 1 1 1 1 1 1 1 1 1 4851 5030 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9876 9652 1 1 6352 6280 1 1 7222 7212 1 1 GPEtn(18:0/18:3(9Z,12Z,15Z))[U] 15280 12186 20174 17730 1 1 16072 16789 1 1 1 1 20216 20477 12309 12346 7243 15629 13176 14004 9572 1 1 21549 12759 12892 1 1 13255 1 16472 16814 23205 23716 1 1 11222 11756 7322 8537 19660 20587 35846 35894 16455 16432 4131 1 5001 13327 1 1 11786 4952 16200 16631 9127 11655 1 1 C20 H41 Cl N10 O2 90832 89909 125090 115065 94845 95087 102041 103838 117989 118584 116708 117309 123859 124705 116964 117342 107159 106556 122962 123701 130861 132698 119532 118897 126515 133470 126036 125355 151279 151399 123186 123804 159323 167018 196303 205382 149006 149591 131568 133572 242442 242943 272638 277039 249934 251101 130511 131786 280941 289991 160340 159696 197121 193366 125132 124813 194062 191396 136318 139922 C20 H41 N11 O5 48626 49098 65417 62956 53480 54789 55889 57707 68147 70086 69434 69623 70590 61850 73517 72932 67129 69359 71692 73620 75030 76018 77245 77277 80491 59434 60491 61101 66105 66717 52839 54271 67008 65834 63778 72027 62009 61641 70143 72008 89480 89016 95122 95044 90395 91993 69326 71904 102714 102869 63311 64359 70699 72667 54405 54049 71257 69831 66354 68183 C38 H48 O2 1 1 1 1 1 1 1 1 4790 5069 5713 6013 5337 5993 3950 6069 1 1 1 4726 5747 5867 4369 4129 7779 9382 6239 6550 6722 4422 8845 8232 8316 8822 7655 7869 7344 7408 8082 8401 9238 10229 11772 11887 8915 8380 5160 8292 13583 13254 5737 5910 6398 6937 8249 8592 6552 3932 5661 6095 C23 H46 N6 O10 156539 150603 187494 170749 122133 121334 154866 150778 96829 94539 128950 126151 111315 113507 117960 114697 73295 73703 74666 72901 86834 85041 109147 107602 87979 90260 46938 46873 52800 52813 72015 72234 66137 65894 58696 59533 46982 48939 49775 49015 48091 48275 62437 61947 34771 34326 49144 49016 65635 66661 23103 22895 25816 26053 71798 70496 27368 26051 21527 21962 C21 H42 N10 O4 17099 17202 22918 21674 20207 20089 19420 19616 25089 25513 20463 21259 21955 22315 22824 22635 24567 23335 27828 26627 26429 27174 24224 23472 23089 23712 33117 34113 33871 33863 20987 20120 32444 31600 34289 34310 30272 29830 37533 38168 44668 45387 43553 44976 48597 47761 37599 38206 49632 51336 32331 33263 36198 37651 20437 20912 35887 35536 36238 36880 C21 H41 N11 O2 S 16759 16298 21176 20193 16739 15502 17730 17136 19010 18547 21330 20586 21006 20309 23043 22507 18440 18583 19718 19559 23692 24819 27432 29610 24920 22502 23640 27258 27216 28072 26572 25412 30071 31589 29086 29315 23893 23231 25216 25488 33885 33559 39426 37907 30810 31378 25738 26871 47500 48812 24207 23693 28763 28026 24962 24540 31963 32439 22678 22183 556.3803@4.579581 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10401 10504 5704 5514 5530 5173 6734 6872 1 1 12466 13250 1 1 6572 7120 14393 15085 1 1 1 1 1 1 1 1 1 1 466.2526@4.6127677 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8162 8925 1 1 1 1 1 1 1 1 1 1 Glycoursodeoxycholic acid 27528 27200 40194 36534 134945 133022 27514 27646 15894 16085 56818 56987 27586 28119 30344 30523 21541 22264 9134 9528 49009 49509 22932 22928 65372 62606 33883 34424 136366 134282 79790 80514 97850 98047 49878 51321 8662 8201 25653 25075 316804 317068 33687 33521 25744 26317 24497 24505 11809 12388 139118 139400 45115 43404 80423 84021 32942 33287 71375 71499 273.0059@4.63272 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5404 1 1 1 7753 1 1 1 10998 2040 2824 1 1 1 1 1 13415 1 1 1 1 1 1 1 1 1 1 496.292@4.740198 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4120 4446 1 1 1 1 1 1 1 1 1 1 540.2536@4.7821536 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7266 1 1 1 1 1 1 1 1 1 1 1 14961 13326 1 1 1 1 1 1 10354 9771 1 1 249.9671@4.7798963 1 1 8271 1 1 1 12411 1 1 1 1 1 1 1 1 1 5512 1 1 1 1 1 1 1 1 1 5630 1 4245 3709 1 1 1 2655 1 1 1 1 1 1 1 1 1 1 4704 1 3776 1 1 1581 1 1 1 1 1 1 1 1 2297 1 Glycoursodeoxycholic acid - 4.818241 30686 29858 11388 10569 29717 29285 8296 8906 3746 3403 13125 13400 7949 7935 13066 12773 15631 15212 1 1 9602 9785 11567 12082 37736 36543 5211 5406 49460 46674 20298 21395 46396 47382 17060 17499 8041 7304 4144 4591 34891 34806 26258 25863 16738 16564 3952 4161 3902 4318 28957 28462 17361 16585 20645 21228 7845 7420 22555 21910 304.0061@4.882134 1 1 6121 13878 9998 1 1 6138 5657 4869 3282 1 7618 1 8827 1 1 1 1 15817 4693 6250 1 1 2204 6242 6737 7971 1 1 1 1 10554 1 6065 1 1 8641 5179 1 12954 16046 11319 1 17174 1994 1 1 12725 4040 1 1 1 1 7736 5820 1 5818 14198 15904 219.9441@4.9329414 1 1 1 1 1 1 1 1 1 1 1 1 4867 1 1 1915 1 1 1 1 1 4562 1 4320 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1592 6278 1 1 1 1 1 4599 1 1 3887 1 1 3808 1 1 1 3003 87.9941@4.8867917 3719 1800 9020 4974 5331 1 1 5238 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12757 3335 14250 14096 1 1 6764 8689 1 1 3993 1 9319 1 1 1 1 1 11168 5628 1 3636 1 11170 1 1 1 1 1 1 1 1735 5990 1 C9 H2 N2 O5 S 1 1 5989 1 1 1 23651 1 19024 1 1 1 1 12934 1 1 4750 1 1 1 13749 15218 1 1 9345 4294 6476 16466 7013 3620 1 8885 9872 12072 4618 1 1 6510 1 1 3523 3979 1 1 5400 3047 1 3087 1 8872 7017 8213 4962 7997 1 1 1 4458 5766 7178 181.9799@4.927397 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5261 7156 1 1 5676 8785 1 1 1 1 1 1 3935 8602 1 1 13461 5177 1 1 1 10852 3655 4404 1 1 1 1 1 1 1 1 240.0211@4.8177586 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3238 5242 1 1 1 1 1 1 1 1 6159 1 1 10691 7155 3711 1 1 1 1 8382 9443 1 1 1 9087 1 1 6380 1 1 1 317.954@4.9113536 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2734 1 4701 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3740 6323 1 1 1 1 1 1 1693 1 1 1 C10 H11 Cl N4 O S2 12141 39089 30060 17146 1 16098 27315 1 35981 8397 16620 30472 22034 35067 27789 1 31054 39959 41200 8437 34294 1 38279 1 23058 37760 12639 34523 1 43246 41825 15378 17397 43408 21754 31025 1 1 27369 12356 33740 1 1 1 8221 15649 47307 18207 11194 36610 45480 1 14996 17096 14880 1 1 1 16266 1 837.5819@4.978438 6957 6362 11676 8563 1 1 5169 1 1 1 7349 6937 3692 1 1 9319 13484 12962 1 1 7681 5198 3973 10793 8170 8057 1 1 1 1 8163 8579 4898 8554 2363 6432 1 5346 8852 8925 8714 8958 8194 26743 9759 9866 6234 8193 20009 20499 10285 46852 9841 9120 5994 5692 7251 7116 1 1 835.5677@4.977042 1 1 3758 1 1 1 1 1 1 1 1 1 1 1 11096 1 3299 2999 1 1 1 1 9934 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4838 4930 1 1 1 1 1 1 1 1 1 1 2-(Fluoromethoxy)-1,1,3,3,3-pentafluoro-1-propene (Compound A) 1 1 13255 1 8034 1 10220 1 1 1 1 1 1 1 1 1 12435 1 32974 4339 1 13944 1 14805 1 1 1 1 1 1 1 1 1 1 1 14231 19618 13848 15799 25774 1 1 15235 12322 1 1 10823 10972 1 2486 19695 22745 1 1 3889 25305 1 14864 1 21540 863.5978@4.9893312 1 1 18964 5570 1 1 1 1 1 1 1 1 1 1 1 1 5506 5531 1 1 9218 1 15279 12802 1 1 1 1 1 1 1 1 1 1 12935 1 1 1 1 1 1 1 1 1 8796 13863 1 1 13594 6223 1 1 1 1 1 1 1 1 1 1 825.5843@4.9791064 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3771 3954 1 1 1 1 1 1 1 1 1 1 1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 21593 24799 38192 33540 12972 1 22935 22628 1 17633 1 22397 1 24083 26602 24950 35141 35767 1 1 30651 38661 38795 43338 22933 30351 13159 12983 1 15998 46400 23633 28259 28649 51802 23855 19571 1 30478 30352 1 1 38843 42958 1 49765 29939 30135 38264 25219 36355 37155 1 30285 23500 23335 23679 16885 8811 13843 877.5778@4.995564 1 1 1 1 6534 25184 1 1 28287 1 29271 1 39285 1 7334 1 1 1 22740 23015 1 1 1 1 8098 1 5239 5454 27018 6464 1 6529 1 7754 1 11004 8136 44487 1 1 28776 28886 1 1 1 1 7951 7717 13786 13367 1 1 31843 1 7024 6494 1 6533 3382 1 GPEtn(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 10837 10320 22970 19040 5219 4741 7053 6635 7926 7673 11242 11025 7767 7923 13943 13181 30971 15624 6833 7290 12312 12357 14118 13573 13440 13634 7498 7381 5949 6373 10956 10467 14631 15643 15414 16323 7316 8067 12356 12785 12594 31448 12178 12888 12832 12707 29478 13010 36918 36853 16918 15478 15001 14852 11168 10030 11610 11329 8903 9780 529.2682@4.9821396 30963 1 6848 6222 1 4655 1 1 1 1 4310 7467 1 3093 6582 1 1 1 1 4479 3440 1 15712 3151 1 1 1 1 7158 1 1 3510 1 7743 1 1 1 1 4429 4273 1 1 1 1 1 5731 1 4189 4401 4889 8018 5125 1 1 3440 3324 4938 5421 1 3435 116.0461@5.02771 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4496 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11648 14586 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7565 1 1 1 1 1 1 1 1 1 1 880.5972@4.9987307 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18121 17726 1 1 1 1 1 1 1 35159 1 1 1 1 1 1 1 1 29764 1 1 1 1 36814 1 1 1 1 1 1 1 1 12270 1 865.6047@4.9984803 1 1 1 8875 1 1 1 1 1 1 1 1 1 1 1 1 12678 9045 1 1 1 7562 1 1 1 1 1 1 1 1 1 1 1 1 1 13546 1 1 1 1 1 10255 9323 1 1 1 1 1 1 17963 1 1 1 1 1 1 1 1 1 1 216.0606@5.003536 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3894 1 1 1 1 1 1 1 1 1 10426 5994 13958 11378 1 1 12311 1 13450 1 11767 8252 1206 4987 14550 20332 2735 3335 1 1 7915 8321 12748 17560 13385 14394 3564 1 1 1 6036 18006 14025 17899 883.6209@5.0048475 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4742 1 1 1 1 1 1 4246 1 1 7560 1 1 1 1 1 1 1 1 6502 6199 1 1 1 7766 1 1 1 1 1 1 1 1 1 1 839.5984@5.013325 30302 28525 50637 44218 21033 16880 17162 18763 13439 21517 28319 27509 23097 23916 34939 20862 32837 28945 14404 10195 21732 36531 34137 29107 34099 31614 17983 11090 16241 16971 31268 33445 38733 38472 1 42101 24932 25247 31421 18717 40431 40833 22188 1 41721 37560 31086 32246 64303 65697 41098 1 37087 26792 33177 34841 21290 35875 15749 26990 174.0886@5.0257206 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10005 24892 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8183 11554 1 1 1 1 1 1 1 1 1 1 923.5817@5.0134854 1 1 5995 5557 1 1 1 1 3391 1 1 4251 1 1 1 5029 1 1 1 1 4339 5793 1 1 5365 5561 1 3924 1 1 5956 6686 6033 4809 7724 7835 6757 7351 6256 5542 4784 1 5584 4871 6233 6244 6281 6488 8147 8414 6174 5774 5180 4876 7482 6679 1 4451 1 3335 855.5947@5.01515 122871 93271 176354 156868 1 1 1 65160 83703 97663 132418 112120 92411 92770 140697 113367 1 84412 58185 55217 115923 145412 109137 94795 152203 118002 88909 83855 63044 60597 161351 163752 165847 134806 189814 238771 207133 222619 180227 151883 101850 125693 146031 142417 185923 185133 1 181602 219627 260822 165920 140395 129317 125287 201590 202862 98806 118771 110791 111382 188.1039@5.050463 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3431 15312 1 1 1 1 1 1 1 1 1 1 1 1 1 1 32796 22992 1 1 1 1 1 1 1 1 1 9428 1 1 1 1 17985 16968 1 5763 1 1 1 1 1 14558 1 1 300.1171@5.0227375 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4478 7343 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7337 7109 1 1 1 1 1 1 1 1 1 1 919.5501@5.021429 1 1 6723 5878 1 1 4591 5121 1 1 1 1 1 1 1 1 1 6718 1 1 1 1 10609 7517 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6694 6500 8097 1 1 1 7291 7657 1 1 1 1 1 1 1 1 1 1 286.1015@5.0590954 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7520 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6978 1 1 1 1 1 1 1 1 1 1 Lactosylceramide (d18:1/12:0) 134991 126320 204096 178310 144455 146316 199595 149937 120461 118007 132377 131076 140614 139111 159519 158335 248687 194392 103085 107755 135676 137519 237411 237864 141650 139731 131839 132718 122860 124138 168572 169748 174463 176902 222982 226461 184319 189140 166149 172650 128349 129416 224365 225499 245853 218956 272653 173861 257306 258976 148384 146370 122630 133816 170298 166231 133665 130857 92027 93417 130.0624@5.0591035 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6463 3925 1 1 1 1 1 1 1 1 1 1 1 1 1 1 28423 14632 1 2546 1 1 1 1 8146 13579 8109 1 1 1 1 1 15439 19081 1 1 1 1 1 1 8488 10992 1 1 256.1406@5.040737 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5007 4226 1 1 2161 2830 1 1 1 1 1 1 1 1 1 1 813.5817@5.045031 18943 16260 37579 29010 8894 9020 9832 14338 11133 14850 15737 15929 12790 10972 20609 22924 1 21961 8983 9196 21477 18383 20068 19426 19937 19800 12390 9303 11450 8475 17943 16725 26806 26304 22020 19757 13170 9954 19781 18421 26577 1 19277 16661 16620 19785 1 22082 40599 41330 25905 25824 18054 22942 16149 14195 21158 19835 11557 13138 858.6109@5.0442553 13915 1 16012 15461 1 1 1 1 1 10610 11755 1 1 1 1 1 11465 1 1 1 1 17289 1 1 16990 1 1 1 1 1 1 1 18131 1 1 25146 11756 1 16073 1 1 12843 1 1 1 1 1 16781 1 23567 14211 1 1 1 23572 23046 1 10489 1 1 GPSer(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 18262 25777 28883 11947 5472 6153 9361 19687 7487 7637 16288 8344 8382 8169 10703 11363 6129 1 7971 8225 8397 13227 26724 9011 9218 8764 18546 8057 14938 6114 16152 10474 11359 10172 10375 10740 17323 12854 10102 1 25111 7824 12613 12910 11267 11397 10180 22196 17125 12256 15624 8770 9008 22331 10593 1 8410 8596 7313 7516 GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U] - 5.0507293 1 261619 946962 407049 140630 141840 273445 639311 201135 196773 256270 300075 235149 237053 420593 338353 205060 205059 213912 218785 239249 1 893175 281364 272681 267239 1 240376 171680 169803 1 348469 363481 367611 378165 384510 26525 433782 330596 335608 778914 235734 468899 402538 389708 386073 331903 336479 470045 475216 1 176394 267646 806436 350546 347621 256029 258467 192569 151116 116.0431@5.0719028 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11529 7381 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12779 4133 1 1 1 1 1 1 1 1 1 1 825.5476@5.055492 211014 16152 18972 17893 10529 10932 12264 12851 17019 15910 15472 15708 10751 10165 22312 22453 30154 30334 12387 12319 18140 184537 1 40125 24568 24570 183551 22551 26252 26277 280796 44006 29886 30370 8968 27698 291763 32186 29706 30004 8903 8908 28519 28233 30583 28833 30288 30102 24049 24356 190185 14083 15809 15896 43411 43506 13526 13235 14606 14374 188.0489@4.964543 1 1 1 1 1 1 1 1 1 3743 1 1 1 1 1 1 6509 1 1 1 2576 4886 1820 1 1 1 1 1 1 1 1 1 1 5236 1 1 7784 11013 6189 9030 16409 1 8817 2394 1 1 8253 7270 1 6924 1 1 1 1 1 1 1 10202 1 1 91.0332@5.1432467 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5094 1 1 1 1 1 1 1 1 6022 1 1 1 2861 1 1 1 1 1 1 1 1 3840 1 1 1 1 1 2386 3472 6575 11581 2109 787.5682@5.0623364 9975 8925 16153 14273 4740 1 5639 5565 5619 5703 6857 6883 5658 5507 10047 8784 13143 12749 5122 5869 6481 6660 8784 8369 7951 8519 1 1 1 1 4064 3871 7009 6853 6369 6342 1 1 7048 6820 8149 8444 7522 7023 8063 7655 7126 7224 18302 19823 7984 7795 7905 8089 3830 4396 9225 9080 4425 3828 897.5645@5.080225 1 1 1 16281 14594 13642 13133 1 14618 14493 1 14876 14695 14835 18271 17843 16235 15378 9880 9364 15064 1 1 17938 11240 15037 1 11821 1 11267 1 17160 17271 17238 16956 16983 1 13896 15008 16146 1 16050 17486 16407 21761 20767 15745 1 1 20637 1 16786 17879 1 16574 16870 17944 17905 11959 11794 829.5795@5.0813456 584715 549519 1 532957 382804 374758 373794 1 418612 410803 431636 386405 429747 431629 508437 570319 492101 491327 271502 269595 463000 474174 1 616990 453501 449909 332091 332038 287740 294451 538472 533367 579532 582142 535381 536742 1 408992 486630 496144 1 533095 555333 570998 766326 761911 483464 492519 793063 801548 506190 502638 544747 1 541838 535941 572304 577926 303310 308473 832.0328@5.082 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2404 1 1 1 1 1 1 1 1 1 1 967.548@5.0795336 1 1 1 1 1 1 1 1 9826 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8542 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8218 1 1 1 10966 1 1 1 12639 1 1 1 1 1 1 815.5855@5.093038 2033 5900 1 24574 1 1 14814 1 1 1 1 15931 15673 18182 24064 2798 5674 1 1 1 18705 8103 3569 22635 19972 19958 1 10560 1 13193 1 19135 1 1 26692 27802 1 1 21012 21907 1 25566 20970 7841 33021 3463 7748 1 6738 7534 1 1 23440 1 1 1 1 1 13659 1 855.5896@5.0833383 1 3713 1 3716 2820 1 1 4112 1 1 1 1 1 1 1 27284 1 1 1 4214 1 1 1 64746 1 1 1 6106 1 1 1 2857 1 1 1 1 1 1 1 1 1 1 1 4941 1 1 1 1 1 3933 1 1 1 1 4294 1 2568 1 1 3065 818.5836@5.103651 1 1 1 1 1 8239 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7805 1 1 12863 1 1 1 1 1 1 1 7914 1 1 817.5819@5.105331 19793 16931 20173 1 16015 12914 1 9387 13760 14530 11730 1 1 1 1 17013 16884 14637 7522 7079 1 13200 18649 1 1 1 1 1 10115 1 13452 1 15179 15348 1 1 10764 11383 1 1 15642 1 1 16638 1 25016 8529 16863 28828 16264 13414 13965 1 5225 13638 10507 19075 10402 1 9811 789.5711@5.1257606 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1553 1 1 1 1 1 11373 1 1 1 1 1 1 1 5228 3770 1 1 1 1 1 1 1 1 1 1 805.1477@5.1209354 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1856 1 1 1 1 1 1 1 1 1 1 116.0395@5.058841 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2595 1 1 1 1 1 1 10477 1 1 1 1 1 1 1 1 1 1 803.5658@5.1284885 1118612 987172 1192298 1050541 610558 616843 859345 846879 672856 666164 720629 721110 764809 769917 969279 961169 866472 862754 656915 674135 787151 785243 1107390 1091636 809513 788006 668635 673057 575426 555243 900669 910851 1234051 1222070 969581 993491 728281 756968 875935 880280 962401 959654 1217611 1217285 1258016 1262437 875295 891171 1544354 1555164 739628 730295 845390 825847 912161 911039 1083699 1078764 549090 563460 743.5417@5.1276093 1 1 6345 1 1 1 1 1 1 1 1 1 1 1 4648 1 1 1 1 1 1 1 1 5959 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7408 6444 1 1 9275 9423 1 1 1 1 1 1 6345 1 1 1 188.1002@5.121514 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7074 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14505 3239 1 1 1 1 1 3355 4806 1 5562 1 1 1 1 7694 11300 1 1 1 1 1 1 1 1 1 1 GPSer(18:0/20:4(5Z,8Z,11Z,14Z)) 35202 34253 36763 33146 21512 22459 28012 29678 22967 24519 26071 23450 26793 26957 31411 31307 29473 29030 22841 24351 26096 26825 29229 31697 27066 27793 24212 22578 20493 21635 27620 30303 38653 33695 31113 30316 26451 24437 29003 26315 32046 30798 33818 36708 36951 33991 27125 29533 41595 42444 26251 26001 28654 27979 28489 28392 34436 31743 19716 20202 GPGro(17:0/20:4(5Z,8Z,11Z,14Z)) 37847 34609 37521 31250 19489 19938 27359 26876 23371 22774 20280 24642 22609 22642 29934 29335 22558 21400 17994 18264 21923 4900 30317 31624 31897 30600 20653 21238 16669 16301 40635 41162 31259 30301 23836 24171 31129 31137 36219 36353 19407 19583 30453 30610 45247 45013 36268 37106 34052 35255 18744 18643 20595 22132 41178 39938 22554 22236 16359 16618 174.0889@5.121084 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7906 9786 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6016 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4626 6641 1 1 1 1 1 1 1 1 1 1 791.582@5.139912 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2048 1 1 1 1 8970 8065 1 1 1 1 1 1 1 1 1 1 804.0082@5.1333923 1 1 1 4978 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2566 1 1 1 1 1 1 5499 1 1 1 790.5719@5.144 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5562 1 1 1 1 1 1 1 1 1 1 804.1826@5.148 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1724 1 1 1 1 1 1 1 1 1 1 N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine 13367 13457 12232 11438 31992 32249 10588 11012 8508 8277 25848 24359 2511 2372 16548 15295 20636 20461 11533 11533 12175 12024 18663 17591 8604 8585 19290 19250 17214 17612 18579 18935 9968 10043 28012 27234 25733 24702 21643 21104 24484 24087 33946 32582 46190 46789 20828 21815 19674 19980 7602 7190 29717 28307 18362 18941 1 1 8436 8438 789.5641@5.147952 14830 14318 21477 17143 13397 11372 1 1 1 1 11580 10126 1 1 16340 14801 13128 7245 1 1 11188 1 15072 12829 14357 14016 1 1 1 1 1 2684 1 10570 5167 3549 1 1 14551 16102 1994 14765 16010 16828 1 1 15233 15178 12589 8120 11121 7815 10729 10314 13869 12253 14546 10783 1 1 242.1239@5.1578918 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2240 2449 1 1 1 1 1 1 1 1 1 1 B-ureidoisobutyric acid 1 1 1 1 3612 3866 1 1 1 1 2654 2784 1 1 2253 1 2621 2793 1 1 1 1 1 2055 1 1 2935 2513 2110 2293 1 1 1 1 3081 3321 3337 2704 2620 3007 3001 3488 4236 4085 5868 6190 2721 2837 2974 2730 1 1 2955 3175 2092 2148 1 1 1 1 Embelin - 5.080299 1 1 4588 3641 1 1 1 1 1 1 4147 1 2461 5674 1 9233 1 4291 1 9954 11708 11260 12158 12623 1 1 9605 10294 1 3428 3939 1 1 4948 12072 1 5887 10130 6002 1 1 2521 1 3960 7275 14101 1 12176 13375 2495 13257 1 1 14453 1 4872 1 4498 6677 4621 300.1173@5.156858 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6277 5917 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3040 3658 1 1 1 1 1 1 1 1 1 1 775.5315@5.18314 35420 33392 43545 30254 19901 6889 11947 28331 18104 17877 4421 20536 1 1 26124 25876 21806 22905 15778 1 11930 18697 33653 32318 7871 6889 1 1 1 1 10965 11470 1 1 25460 6352 6894 23974 39383 39932 1 1 11322 9068 15250 56185 38920 10650 30065 32691 13768 13264 1 1 11304 10979 10401 12491 11477 12232 C7 H7 N3 O S3 4938 7873 3274 1897 4649 1 10952 1 4736 8982 1 9391 10137 8032 5900 22316 2808 1 2737 14784 12058 1 6257 1 10059 1 1 3708 1 1 7381 27406 9255 1 8030 12945 3369 3938 2776 11549 41019 4187 15624 9342 1 1 9437 8875 21014 15961 10501 21549 1 1 10695 10173 20293 17068 1 11462 222.0184@5.199309 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3842 1 4750 5751 1 1 4612 5139 1 1 10506 8550 5619 7684 1 1 4674 1 2248 5021 4479 8508 1 1 5036 2541 11050 2658 13652 14514 101.9403@5.212785 26247 1 42971 16565 23103 1 18438 1 32870 43552 46198 20209 22644 9047 19401 15538 1 31964 21396 1 1 1 36493 23320 1 22127 16000 1 18704 1 21693 1 31072 27694 16997 18312 1 18385 1 19972 19250 10692 18156 34421 23769 22934 24303 1 12201 25869 13167 23996 16241 33170 1 1 26341 1 1 1 156.9586@5.0922484 10509 5342 3264 1 1 5350 4363 1 1 1 17269 13672 14560 1 16419 1 2572 2311 1 5681 28518 12650 30369 30724 12595 27644 4792 29974 11067 4396 1 1 20607 1 1 10139 28373 24435 13452 13272 5806 13460 9320 18037 1 1 1822 10544 54160 19689 23455 1 6495 4986 6100 1 34236 23577 18310 1 512.2918@5.217865 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4665 8099 1 1 1 1 1 1 1 1 1 1 805.5786@5.1889286 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5986 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3166 1 1 1 1 1 1 1 1 1 1 2-(Fluoromethoxy)-1,1,3,3,3-pentafluoro-1-propene (Compound A) - 5.253895 7587 1 13243 1 5851 1 3783 1 1 1 1 1 1 1 34311 1 10016 1 1 5169 1 1 1 9766 8162 28005 1 24522 18878 1 26028 1 42414 28290 15118 48943 53154 30444 39640 25105 25193 25880 44307 29854 1 1 26309 43596 15285 16804 24360 14919 8081 6484 27506 29683 12289 6761 18165 7919 501.2835@5.2328343 1 1 1 1 2559 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2945 1 1 1 2786 1 1 1 2357 2928 1 1 1 1 1 1 1 1 1 1 C13 H2 N2 S2 52008 47311 27092 29421 23386 14844 30792 42894 11736 1 17748 12729 16354 25075 16088 25293 16206 32886 20095 14094 17205 7241 17882 1 1 8581 3473 81171 8861 4973 1 7544 7808 7059 1 10104 6703 13193 13819 5505 2978 2513 9667 5824 8761 4220 8979 16504 2496 5038 1 2214 3825 6003 18079 13654 164395 1 8451 77629 188.0489@5.2080865 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3702 1 1 1 1 9849 1 1 5605 1 7302 7711 1 4381 3820 1 1 4373 4179 1 5202 5353 1 1 3001 1 6104 18056 12278 10164 1 1 4921 1 1 3500 18768 8655 C9 H5 N O S 1 1 1 1 1 1 1 1 4945 2507 8693 11663 4979 13942 14779 3947 14196 14162 8413 15394 10479 15747 15921 7723 8824 6791 16858 1 15974 10781 7315 7432 8248 7792 7218 18208 3453 13983 10741 7147 20456 1 14728 5322 1 1 10984 5151 18847 19311 5461 17924 3851 3736 1 9650 1 7753 11663 11484 156.9588@5.3202176 7524 1 9865 18376 11345 5574 11392 22657 1 24377 16363 3217 4955 27183 6834 1 9462 23416 13825 5844 4202 4039 7722 4845 1 15578 17938 18161 6994 39495 12810 46335 6090 33656 1 3256 14496 6429 39857 16932 32900 23359 47866 12173 1 1 6814 15595 10246 9160 25917 35110 6953 10075 33674 54161 18392 9617 12909 57642 C8 H4 O2 3268 1 11592 1 1 1 18818 1 1 1 1 1 1 1 1 7757 11100 5441 1 1 1 19287 19657 1 1 23623 47707 1 6214 12861 1 32725 28210 43861 1 50151 21332 6965 26793 25459 21466 1 19149 41960 1 1 14768 8112 20217 35281 35666 17744 6531 6086 8026 43105 42008 28147 18792 1 Arg Phe Arg 3977 3520 1 1 4180 3684 11403 11282 1 15305 2345 1 1 1 24221 2778 3671 3618 6022 5600 2759 2894 1 1 4245 3000 13537 1 10776 10486 10546 9713 1 19529 1 1 6467 1 1 12693 5446 4878 1 1 4183 4065 1 1 3391 2614 15119 1 3464 3449 1 1 6516 6779 1 16737 87.9967@5.2388835 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9356 1 1 1 1 3444 4513 1 8604 1 4287 10040 1 1 1 1 1 4923 6757 1 6925 1 1 1 1 1 3538 1 1 1 1 2040 1 3034 1 2868 1963 Desmosine 8822 8444 8454 8322 9851 9948 9688 10009 4573 3645 11141 11185 8596 8827 8235 8994 12597 12912 7389 6499 8983 10750 12314 12555 13219 13194 12994 11937 8276 8846 4671 5185 11069 11143 17486 16387 7294 7944 7014 7348 13821 13867 12637 14043 14816 11653 7212 6572 14754 14712 5598 5275 5945 7704 5361 3789 10394 9746 7447 6440 C6 H3 N3 O6 S 1 7437 5150 5584 11213 5682 1 3281 7425 8950 1 1 11486 1 26718 1 10843 19588 6698 6938 11722 23546 22275 25159 16416 36805 1 21399 1 1 12140 17643 8758 30757 10610 13335 13646 14223 7050 19222 1 13711 19215 27760 1 1 28304 17236 14923 24475 23844 1 4495 3570 25264 15091 24418 7407 48651 16567 C19 H43 N5 O8 S 21112 20449 12623 10623 19244 18942 9942 9929 12700 11882 25362 25305 16101 15536 22905 23114 14535 14317 8686 9332 21072 21196 14961 15010 24471 24017 19148 19296 13724 14035 13699 13079 22530 22548 28771 29445 16099 16284 15344 14983 35600 35537 14956 15289 30770 32160 15011 14942 27199 25195 14910 15765 19347 19500 12699 13312 22260 22377 16253 16544 100.9327@5.310528 1 1 1 1 1 1 1 1 1 2951 1 1 1 1 1 6861 1 5312 1 1 6545 4338 1 1 1464 1 4905 5520 1 3431 3928 6919 1 2288 1 2171 7019 1 1 1 4776 1 3955 1 1 1 1 1 2984 4693 1 1 3232 1 4902 10315 4308 6447 1 5278 503.2958@5.341 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2749 1 1 1 1 1 1 1 1 1 1 87.9963@5.3056498 24643 1 8598 26390 2083 13475 11444 23876 12229 21695 19067 20234 2897 3606 4879 5866 12967 6652 2546 18805 18630 5041 4928 2626 4359 6320 9581 17832 6797 10651 14199 2497 2431 5170 3550 4617 7356 4739 8627 12949 3392 2874 1307 1 10926 9946 4939 14411 1774 2728 1 1 11428 10419 10938 12564 1 2455 9320 2459 C28 H46 Cl N O S 8458 7772 3920 3730 8204 8872 3735 3924 5971 5635 8089 8601 6517 7418 9427 9004 10502 10335 2559 3293 7003 6709 6208 5976 11663 11933 3796 3878 6100 5394 3454 3821 7515 7637 4493 4506 4280 4514 6600 6476 14354 11733 4442 4450 21201 17309 5473 4893 8301 11405 8399 9333 6016 7659 3871 3845 13554 13131 4672 5536 C10 H11 Cl N4 O S2 - 5.3668766 12436 9946 9950 10379 10477 5073 7805 10529 12980 11022 9431 11671 10514 10541 11531 11457 11438 10437 12977 12806 10691 9977 7835 10720 8996 9852 9654 11200 11038 10897 10683 9070 9278 9593 8102 8547 9402 11224 1 15343 9466 9096 10277 10240 11884 15076 1 1 9255 8793 9849 10299 8926 9762 9072 9545 9438 8474 8038 10640 N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine 6996 6306 2149 1737 4354 4529 2576 1 3230 3131 4160 4198 2040 2650 5958 5622 6323 6641 1 1 5421 5574 3039 3384 6714 5621 3206 3051 2600 1781 2053 1899 4546 3846 3265 4043 1 1 1 2480 9446 9269 1 1 6885 8244 2574 2753 5846 5860 3453 3371 5289 5135 1 1 9755 9835 3943 3516 Arg Phe Arg - 5.3890805 30496 28640 10210 9150 24349 24419 1 1 15457 1 17657 17385 11287 10821 2938 22807 28531 28569 1 1 20264 20986 16987 17374 22059 22544 1 13775 1 1 1 1 19882 1 13151 12976 1 7051 12446 1 33072 32802 6307 5780 42049 41722 12663 12865 20341 20423 1 15117 21676 22101 9923 10183 35907 34490 15912 1 613.2574@5.3941636 2839 2258 1 1 1 1 1 1 1 1 1 1 1 1 1804 1 1 1813 1 1 1778 2234 1 1 2161 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3514 3698 1 1 2655 2720 1 1 1 1506 1 1 2381 1 1 1 4033 3569 1 1 C21 H4 N2 O18 S 3461 3244 3395 3056 2697 2721 3446 3413 2903 3356 3393 3384 4145 3667 2641 2565 2489 2406 2984 3125 3267 3335 2402 2745 3114 3135 1 1 2520 2490 3263 3115 3338 3592 4681 4500 2640 3201 1 1 3510 3446 4215 4500 2941 2895 1 1 3621 3573 2523 2610 3723 3228 3268 3215 3664 3044 1 1 C13 H4 O15 3321 3265 3557 3353 2354 2891 3213 3587 3018 3164 3577 3573 3637 3663 2453 2549 1 2975 3148 2958 3376 3285 2630 2683 2996 2962 1 1 2613 2524 3027 2749 3352 3536 4185 4082 2529 2948 1 1 3196 3663 3879 4009 3050 3225 1 1 3805 3642 2699 1 3530 3319 3179 3095 3191 3252 1 1 114.1185@5.4185486 4698 3956 4582 4314 3926 3819 4559 4345 4355 4261 4703 4849 4766 4385 3738 3584 3714 3711 4125 4476 4166 4451 3631 3681 4507 3921 1 1 3615 3587 3884 3594 4355 4595 1 1 3675 3891 1 1 4308 4449 1 1 4054 3890 1 1 4621 4462 3547 3447 4286 4168 4279 4079 4287 4197 1 1 114.0825@5.418024 16801 15477 15739 15276 12196 12959 16199 15996 15075 14462 15997 19189 16405 16338 13297 12404 13575 12721 15397 16376 16564 15792 13078 13351 16573 16033 8522 8050 13385 13688 15511 16138 16643 16904 1 1 14756 14905 4922 5462 16425 16876 1 1 15257 14725 5194 5427 16999 17295 13734 12721 15732 15921 16378 15888 16774 15536 6785 7590 861.8509@5.418076 14240 14177 13751 12552 11695 11529 14469 13945 12707 12506 15094 14344 14760 14528 11218 11186 11150 11379 12203 13015 14169 13892 10590 11084 13968 13618 6805 7286 11029 10827 12602 12781 13526 14518 17045 16973 11612 12173 5011 5242 14334 15254 18323 17587 12854 12749 5106 4452 14848 14514 11609 10797 14214 14673 13112 13039 14258 15426 6708 6405 997.8256@5.418907 7027 6888 7061 6990 6083 6479 7186 7601 6588 6305 7686 7236 7813 7624 5646 5732 5989 5676 6233 6124 7419 7268 6184 5537 6787 6763 3468 3481 5670 5498 6903 7152 6533 6812 8186 8682 6350 6488 1 1 7385 7162 8905 9200 6738 6974 1 1 7619 7692 6061 5731 7222 7123 6798 6760 6915 7355 3737 3575 C20 H2 N2 O18 S 74985 73089 73531 70956 60040 59034 76515 75718 65988 66566 76530 76627 78499 80642 58661 58269 57687 60657 66766 66416 73532 75246 58205 60408 71495 70769 32157 33559 56346 54079 68274 68708 70430 73858 88180 89534 63185 64228 20044 21743 76394 76371 94441 93554 67684 67019 21337 20352 78831 79020 58383 56754 76677 73424 70517 69733 75213 72855 29514 32123 C21 H10 O23 S3 31803 29894 30986 29470 24727 25217 31342 32235 27554 27226 32929 31067 33595 33047 24533 23148 23380 24448 27409 27619 30824 30338 24333 24919 29340 28728 13198 13737 23183 22821 27808 27262 29249 30188 37060 36448 25220 25619 9207 9259 31581 31990 38974 39975 28858 27034 8971 9209 32284 32435 23184 21729 31182 31001 28954 28228 31507 31524 13150 12720 C14 H6 N2 O16 S2 94782 92510 92357 89732 75599 77409 94945 93806 81955 83513 97762 96799 100541 100980 73510 73823 76138 76667 84893 84002 93041 94197 75233 76772 89122 88672 41078 41234 72754 70114 86291 86538 90367 92510 111287 110607 77548 81220 27134 27034 95620 96170 115020 116408 86473 84670 25502 28030 97726 97927 75883 70963 95165 93107 88617 87882 94316 93896 38664 40393 C19 H6 N4 O17 S3 43735 43098 42399 40159 35324 35402 44582 44417 38666 38541 44777 44691 46062 46454 34593 34225 34114 33419 39556 38602 42604 42819 35700 35242 41150 40880 19652 18947 32436 31809 39073 40164 43134 41101 53915 52731 37195 38281 12280 12193 44545 45806 55479 55916 39404 40249 12400 12699 45168 46446 34872 32593 44390 43460 39689 40641 44291 43524 16940 18922 C12 H2 O15 115910 113239 111075 107714 93246 95211 116888 116515 103296 103754 118527 117643 120380 118671 91495 92058 93105 95367 104960 104565 113633 115387 95534 95293 108726 108415 52911 52998 89267 87895 104052 105615 110107 109191 130602 132043 96464 99034 36315 34984 116624 114949 135899 137247 101094 102308 36109 36219 119466 119254 93576 87928 115098 112967 105918 105190 113300 114623 50981 51565 C8 H6 N4 O4 S3 155332 151891 150417 145873 128603 130038 154606 153933 139460 138837 156345 159486 163019 162418 125683 125153 125472 126068 140404 138683 151577 154274 129364 130134 147021 143520 74556 74727 120220 118864 136818 143474 143680 149563 171734 175275 130444 134252 50635 50979 156080 155344 182082 180727 136024 137922 51376 52123 157044 160448 125263 119539 156047 150704 145837 141522 151025 153292 73274 73479 C4 H2 O4 618967 625208 623422 599475 520328 538085 624713 636984 579968 581233 529302 551793 668707 666356 541938 545158 541996 551012 598131 602540 636994 640470 548422 547086 626300 616068 361100 359467 536743 537406 606829 619434 525389 636747 714093 720147 578171 584028 251712 252212 650776 654454 751819 756933 600275 512943 258799 257069 668021 669588 567858 543380 668749 651984 615438 618885 585284 636282 352625 363190 C15 H2 O17 109543 104229 104415 101690 86978 88109 106963 108693 96814 95780 112537 110516 112977 113887 85038 85632 86008 89525 97269 99085 106030 107297 87637 87391 101634 102576 48367 48827 83571 80637 99440 98132 103946 105061 122942 124062 91432 91816 32068 32102 108059 110780 130900 132350 97100 96014 31193 31897 112152 114674 86791 82747 108275 106730 99175 100679 108797 108106 45463 47868 C9 H2 N2 O5 S - 5.4287343 162729 161880 160820 157754 133214 132575 161372 164467 144921 141192 163965 166715 169428 165364 134814 134305 133375 132362 145223 146700 157189 161590 131820 135218 155393 153437 79528 4774 131388 129772 149951 154799 154647 160248 184209 188035 142587 142614 53500 55612 164323 164107 193610 195141 147597 145098 54090 55956 166656 170501 135172 127018 162089 158739 153152 153316 2678 161863 74170 1124 C18 H4 N2 O16 S 3710 3422 3749 3440 2783 2968 3911 3570 3356 3313 3825 3796 4182 4258 2808 2665 3039 2629 3297 3065 3653 3621 2631 2836 3586 3572 1 1 2565 2542 3368 3324 3632 3666 4363 4465 3059 3083 1 1 3484 3934 4669 5591 3412 2750 1 1 3750 3738 2794 2743 3612 3818 3293 3214 3502 4004 1 1 C6 H2 N2 O3 S 129687 127441 128671 120941 108779 109206 133003 132205 116775 116634 131366 130324 133517 133815 107817 109462 108158 107845 116668 117190 124172 125409 108314 108198 122637 119851 67069 70198 104623 104299 122423 122141 123588 126369 144905 146129 110576 111296 45905 45802 129826 130743 146236 151079 114697 114207 46874 49213 129787 133206 107400 104464 127078 105344 120623 123424 129681 129347 66602 64918 793.8643@5.4177775 20924 19901 20373 20041 16651 16810 21580 20190 19449 18581 21899 22079 21823 23176 16355 16201 16079 16569 18933 18545 21148 20366 16915 16904 19067 20183 9565 9142 15898 15240 19482 19357 19489 21053 24814 25041 17382 18419 6524 6759 21998 22389 26190 27100 17779 17620 5911 6411 22651 22053 16239 15265 21132 21738 19925 19853 22133 22032 8811 9080 895.8469@5.4194274 3814 3658 3308 3061 1 2829 3886 3308 3000 3080 3742 3487 3788 4106 1 2816 2889 2867 3255 3176 3217 3065 2771 1 3510 3187 1 1 1 2491 3077 2984 3338 3690 4153 3916 1 2995 1 1 3041 3559 4891 4599 2942 3257 1 1 3545 3607 1 2933 3317 3597 3250 2741 3208 3609 1 1 929.839@5.418401 9341 9964 10063 9252 8337 8254 9689 9684 8772 9119 10396 10269 10283 10516 7962 7831 7613 7777 8622 9281 9859 9410 8093 8043 9085 8878 4788 5660 7677 7648 9300 9253 9315 9967 11382 11878 8845 8281 3663 3364 10004 9933 11494 12330 9130 8802 3468 3392 9731 10501 7450 7703 10387 9433 8722 9888 9961 10310 4438 4898 C16 H4 O17 3613 3688 3676 3649 3089 2904 3936 3721 3402 3020 3807 4246 4085 3852 3144 3112 2978 2913 3520 3005 3245 3628 2821 3003 3830 3592 1 1 2640 2431 3364 3575 3879 3863 4547 4673 3068 3126 1 1 4188 3617 4548 4831 3546 3425 1 1 3763 4055 3027 2851 3867 3945 3739 3727 4214 3702 1 1 827.8601@5.4189143 5114 4543 4078 3968 3636 3564 4117 3962 3719 3616 4340 4400 4614 4566 3269 3258 3478 3275 3547 3930 4257 4558 2819 3162 4078 3792 1 1 3068 3289 4122 3922 3890 4183 4909 4861 3280 3344 1 1 4188 4675 5656 5616 3689 3624 1 1 4117 4515 3738 3217 4180 4435 3541 4252 4218 4194 1 1 963.834@5.419072 3351 3016 1 2808 1 1 3229 1 1 2605 3132 3286 3535 2906 1 1 1 1 1 3262 2808 2666 1 1 3098 2877 1 1 1 2503 1 2890 3059 3044 3207 3415 1 3029 1 1 2977 3107 4208 4179 2912 2697 1 1 3856 3492 1 1 3318 3631 1 1 2999 3284 1 1 MERBROMIN 4837 4054 5323 4353 3591 3543 4746 5029 4136 4256 5113 5353 5410 4896 3428 3724 3685 3553 4194 4239 5444 4502 4148 3760 3821 4287 1 1 3130 3089 4218 4227 4237 4237 5838 4985 3511 3746 1 1 4770 4964 6680 6102 4277 4100 1 1 5013 4531 4426 3639 4889 5073 4128 4848 5160 4456 1 1 263.9823@5.4179974 1 2695 1 2610 1 1 2637 2616 1 1 1 2845 2927 2753 1 1 1 1 1 1 1 2414 1 1 1 1 1 1 1 1 2281 1 2497 1 3142 2803 2221 2094 1 1 1 2885 2717 2742 1 1 1 1 2526 2608 1 1 1 2807 1 1 2451 1 1 1 2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid 3528 3592 3407 3346 3020 2876 3571 3492 3070 3343 3228 3468 3682 3620 2833 1 2955 1 3165 3214 3077 3469 2512 3008 3313 3149 1 1 2698 2789 3059 3396 3325 3366 4153 3988 2849 3020 1 1 3510 3249 4396 4305 2967 2930 1 1 3652 3655 2902 2602 3534 3376 3247 3225 3532 3602 1 1 C23 H11 Cl3 N10 S5 3914 3753 3438 3417 2691 3140 3819 4054 3224 3275 4031 4117 3840 4134 2978 2944 2876 2938 3536 3235 4204 3800 2898 3158 3748 2973 1 1 2917 2738 3111 3186 3446 3280 4272 4200 2899 3161 1 1 3619 3581 4836 5288 3218 3366 1 1 4112 4236 2871 2938 3844 4162 3376 3422 3707 3985 1 1 128.0082@5.418684 4419 4073 4119 4030 3409 3438 3827 4222 3501 3555 4499 3820 3912 3967 3639 3164 3329 1 4035 3563 3784 4041 3383 3473 3847 3675 2123 1 3313 3529 3435 3734 4039 3722 4644 4275 3991 3664 1 1 4152 4171 5018 4787 4170 3906 1 1 3934 4468 3549 3615 4104 4083 3575 3383 3968 3772 1 1 C12 H11 Cl N2 O12 S4 1727 1667 1759 1 1 1398 1839 1509 1 1598 1736 1649 1802 1973 1 1223 1 1 1 1689 1706 1559 1 1 1540 1647 1 1 1 1307 1476 1 1639 1 1682 1922 1 1 1 1 1654 1679 1969 2181 1462 1 1 1 1444 1822 1 1 1 1 1 1 1891 1699 1 1 605.8738@5.46021 1 1 1 1 1 1 1338 1 1 1 1560 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1565 1 1 1 1 1 1 1 1462 1 1 1 1 1 1514 1 1 1 1 1 1 1 1 1 1 C9 H12 Cl2 N4 O6 S4 1687 1858 1911 1748 1360 1 1817 1961 1742 1661 1836 1850 1643 1840 1635 1430 1782 1 1622 1661 2100 1898 1558 1842 1971 1872 1 1 1 1 1567 1563 1975 1835 1962 2061 1 1665 1 1 1942 1891 2111 2203 1 1591 1 1 1859 2004 1682 1 1735 1796 1816 1677 1949 1880 1 1 C10 H8 Cl2 N2 O7 S2 1665 2092 1 1 1 1 2104 1834 1590 1770 2301 2224 1883 2235 1820 1720 1 1688 1 1 1770 1990 1 1 1858 1622 1 1 1 1 1 1790 1866 1 2242 1899 1 1 1 1 1865 1677 2285 2463 1 1606 1 1 1828 1938 1 1 1776 1 1722 1713 2151 1901 1 1 C6 H11 Cl N4 S5 1 3528 2780 3154 3683 3301 4196 4049 2707 2340 3424 4033 3130 4122 3380 1 1 3603 2532 2422 3931 2774 2929 2671 3801 3548 1 1 3374 2535 2574 2782 3458 3998 4197 4374 2480 2775 1 1 3081 3539 3306 3815 2518 2721 1 1 3458 3371 3266 1 3592 3728 2766 3601 3011 2731 1 1 C10 H11 Cl N4 O S2 - 5.4760365 27340 27212 29636 25915 24882 27095 15783 28379 28369 25926 29189 28909 26936 26634 30870 18914 26570 28983 32596 32235 28512 25316 29512 27143 30580 27336 21863 28937 28239 27259 27292 25649 24675 24746 24381 25643 24615 17484 22567 21004 24231 24868 28281 23665 35053 34583 35181 19922 27660 25223 11080 23424 24294 24589 25036 25936 29274 24866 30069 27385 C7 H7 Cl N2 O S3 4671 3322 3290 3135 2391 4915 2882 3139 3273 2579 5603 5077 2974 5523 3183 3066 4603 2859 5166 3164 3477 5105 2465 5599 5128 2378 2163 1 4169 2147 4665 4251 4614 4679 5227 5264 2903 4143 2284 1 4477 3096 5030 5411 3135 3934 1 1 4168 4409 3895 3759 4527 4571 3010 4457 4607 4731 1 3150 349.9025@5.4878864 1 1 2433 1 1 1 2307 1 1 1 2446 2293 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2495 1 2575 2530 1 1 1 1 2258 2074 2679 3014 1 1 1 1 2567 2013 1 1 1 2421 1 1 2476 2380 1 1 C5 H5 Cl2 N3 O2 8214 7749 8318 6834 1663 10779 6895 6834 8352 7248 7452 5408 6768 5474 7743 6984 6648 7563 11984 9239 6840 4699 6307 7073 2425 3067 5886 5149 6566 6221 1 7104 3251 4061 6719 1 6852 6781 1 1 1 1 3813 4307 9052 8679 3203 1 4463 5161 6791 5863 1 5246 5673 6473 1 1445 4023 1 C3 H2 N2 S2 10829 10658 11774 10371 8691 8918 10522 11122 10106 9959 10864 9913 8667 8704 11777 11583 9156 9592 10393 10402 10345 10844 9930 10085 12133 11746 9636 9091 9043 9478 9515 9823 10402 10696 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3375 1 5186 5140 1 1 24136 17496 1 4763 10570 9729 22308 15000 19181 4271 6556 1 5363 18218 C10 H6 S 1 1 1 2771 1 1 2797 5208 2019 1 9829 3905 4832 6861 7616 8046 4048 7695 9223 4889 5374 5866 3691 11399 16596 16782 14126 12170 16004 18156 15018 1 2529 7257 11485 9832 9860 5321 8558 15025 22618 18522 12450 18518 1 7150 19138 6344 9747 22177 21744 12993 19274 11150 10496 18657 25364 20921 22397 5127 C7 H7 N3 O S3 - 5.5316114 1 1 2999 9859 2633 1 1 1 5229 1 1 1 9747 1548 1 1 11357 1 6001 1 3296 2899 6335 5210 3992 1 3784 6363 3060 9756 4230 1 1 1 5921 4542 16057 2410 6171 15272 5329 5805 5658 3734 1 1 9139 8828 6564 9722 10429 1 4256 5480 5755 8104 5162 4819 10649 1 979.9801@5.5602193 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3060 2771 3720 1 3457 3841 1 1 5038 6114 5669 5298 5337 4446 4466 4699 4032 3949 4220 4785 5165 5594 4429 4236 1 4172 8211 7806 5439 5334 1 4444 5938 6147 5134 6623 5546 4822 6972 9777 6550 5847 C5 H13 N5 O6 1 11329 12961 1 10608 10134 10941 11660 12510 10444 12646 12868 1 15126 11931 11683 11829 1 13631 14835 14087 1 12049 12116 1 14857 6528 12548 14668 14278 12569 12567 15747 16327 15003 16220 11522 10413 12246 12864 17618 18168 15372 19886 27016 28256 10742 12099 1 13448 1 1 17172 10573 12064 12255 16365 17274 12749 11813 Cilastatin 1 1 2646 2437 2072 1 1 1 2305 2675 2401 2315 1 1 1 1 1 1 2395 1 2924 2568 1 2521 4018 4173 2327 2361 3329 3259 1 2825 3739 4280 5769 5641 1 1 1 1 6121 6811 5672 5752 5085 4911 1 1 6333 5910 1 1 4579 4062 2477 2533 3550 4174 2941 2794 p-HYDROXYCINNAMALDEHYDE 1 1 3158 3222 3620 3910 1 1 3500 1 1 1 1 1 1 1 1 1 1 1 1 3523 1 1 4381 4389 1 1 1 3561 1 1 3936 3853 4920 4880 1 1 1 1 4978 4695 4290 4004 1 1 1 1 4732 4098 1 1 4389 3711 1 1 3058 1 3395 3524 C11 H17 N O7 S 16332 15848 17731 18271 15529 15171 16540 16559 14113 13320 14391 14114 16483 16044 12198 12523 12985 13827 15035 15573 14785 14844 11863 11526 10990 12057 11875 10895 11723 12180 9129 9686 12919 11698 11400 11254 8015 7999 8999 9179 10587 10584 10924 10903 15501 11704 8533 9524 9749 10458 6219 7008 8124 7458 9618 9120 7835 8441 5988 1 352.1383@5.636028 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2339 2669 1 1 1 1 1 1 1 1 4648 4629 1 1 1 1 4747 4970 2515 2910 1 1 1 1 4264 3748 1 1 3231 2554 1 1 1 1 1 1 2-amino-4'-hydroxy-Propiophenone 49875 49618 62018 59272 65154 66360 45293 44619 64482 63338 54821 55661 42396 43997 40943 42704 42516 45940 42583 45236 59443 59897 51451 52041 75782 72684 48580 48375 59819 60131 50919 52045 62738 63714 89728 87824 38444 37559 48062 49977 82833 87871 75855 71122 55131 31197 48646 46807 84080 81355 41361 41384 70757 66674 49181 51330 56075 54801 59312 61987 C7 H13 N3 O2 45402 47224 54743 53542 46615 45784 49070 50030 44870 47733 48994 46122 51160 56555 42367 45201 47889 44946 50147 51822 52702 48307 41820 46735 51482 51989 43046 43516 45658 46775 41726 43164 54472 55066 54453 56145 36808 37264 42421 39813 63668 63632 68866 72953 59911 62293 40083 42568 65481 67439 41346 40427 51099 48602 42987 41589 58157 56066 40736 39400 C8 H7 N7 O2 - 5.636678 11125 9886 13343 12146 13434 13875 9311 10159 14532 15514 13320 13313 10416 11683 10931 10026 10825 10322 11458 11268 14587 16711 12472 13315 19417 19785 14985 15740 15060 18463 14250 14835 14241 19096 25902 26421 11686 11579 14277 14938 24967 24347 20778 20686 22278 22494 15068 14376 22678 23177 14917 13822 22473 22481 15221 15441 17453 17842 18262 16459 C22 H7 N O 15848 15882 21377 19376 19962 20611 13931 14700 18889 18246 16679 4486 12767 12800 13030 12865 13115 13033 12142 12595 16563 17164 13275 14356 16525 19038 13502 13602 14892 14703 12671 12750 15158 15186 21455 20299 8396 8510 11583 11404 15326 16321 12125 12128 11946 11560 11622 11567 13419 13293 7822 7391 12919 12131 12618 12328 9938 9792 11026 10470 C7 H17 N5 O7 1 1 1 1 1 1 3726 3554 4311 4202 5541 5496 5631 5723 5967 5624 5222 5198 5463 6273 6487 6464 5856 5759 9151 12556 9651 9983 10496 9019 10238 11102 11256 10980 14775 15810 7203 9892 13215 14048 22334 17182 25085 26549 1 1 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11806 16003 11687 9182 13792 4753 9651 3819 1 8991 9129 18310 6570 9533 7889 1 10964 C12 H10 O S 1 1 1 1 1 1 1 1 4459 4192 11773 9208 1 2815 7260 5243 4674 1 4517 2366 1 8483 11022 7474 30972 9890 24599 1 22847 5901 25020 16869 28031 20633 18149 17422 17248 29559 21906 40519 35496 1 13324 5620 4925 4842 22106 12219 39731 26964 15243 29977 51761 37700 32008 24767 29602 47253 17839 52257 195.1099@5.693357 1 1 1 1 1 1 1 1 1 1 2091 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2138 1 1 1 1 1 1 1 1 1 1 1 1 1 2018 2551 1 1 1 2002 1 1 2143 1 1 1 C20 H13 N O4 30795 29008 29180 26966 19287 18773 16555 16521 15387 15170 17576 17363 12603 12792 12391 13106 9390 9440 6115 6697 13703 14440 14553 14215 7642 8959 6922 6723 6187 6256 8363 8181 7328 7489 8626 7815 4142 4099 4794 5244 3454 3667 3600 3768 4438 4369 5174 5368 3761 4015 1 1 3575 3370 7520 7663 3141 3215 1 1 Gly Thr Met 2147 1 1 1 1 1 1 1 1 1 4196 3818 1 1 1 1 1 1 1 1 3723 3849 5441 5054 5198 5106 1 1 1 1 6881 6897 3810 4132 6930 7041 1 2989 1 3482 1 1 5965 1 1 1 1 3558 5843 5881 3653 3279 4426 1 6835 6018 5555 5029 3678 3676 324.2115@5.7089977 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1949 1 1 1 1 1 1 1 1 1 1 348.1862@5.7092104 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2518 2147 1 1 2095 2235 1 1 1 1 1969 1984 1 1 2490 3300 1 1 1 1 1674 1 1 1335 1 1 1 1 2343 2222 1 1 1 1 1935 1943 1 1 1 1 216.067@5.730427 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4753 5961 4707 4458 1 1 1 1 1 3930 4703 3159 1 1 1 1 1 5161 6169 1 1 4267 3218 1 4685 5497 3727 1 1 257.1227@5.7197533 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2402 1 1 1 1 1 1 1 1 1 1 C7 H13 N7 O3 1807 2357 2817 3193 3604 3691 2969 3502 7270 7629 5890 5279 4688 4549 5022 5857 7269 6396 3494 3537 13697 12664 8892 8909 24186 26663 10856 11848 13909 16011 26594 23612 15469 16319 29133 31076 11580 11856 13522 14771 39433 39099 24688 28262 7714 7743 15579 13681 32350 36554 16281 14903 23608 24600 24984 26725 29069 29204 18165 18953 C9 H24 N4 O6 1 1 1 1792 3522 5341 1 1 4918 4442 1783 1 1 1 1 1 2774 2734 1 1 8097 8450 3250 3525 9280 2947 2810 3774 5137 5807 6504 6980 5727 6033 13917 14898 1 1 3608 2443 16134 22882 9071 6816 8308 6023 2714 2580 16305 13260 1 1 10346 2861 6883 9371 13764 13733 3644 1 C11 H11 N O 3651 3082 3323 4162 5360 4629 2875 2875 4760 4704 3026 2809 3067 1 2559 3314 3127 3983 1 1 5050 5866 2844 2589 4809 4147 2876 5504 3782 2827 3338 3891 4204 3407 4293 4640 1 1 1 2559 4108 4952 2710 2641 5602 5811 2215 2796 2765 4464 1 1 2833 2314 3554 3402 2240 2282 1 1 Sulfisoxazole 15525 14560 15867 14530 22473 21906 14093 14516 21185 20250 13010 13590 12943 11253 11095 12279 14647 15557 8892 18084 25791 24181 14130 15878 21597 20632 12408 13475 17686 16836 15762 17201 1 14987 21750 19116 10192 8210 10612 11172 18831 16596 11609 10275 13343 13783 18311 9616 16533 19175 7972 16066 13690 13545 14386 16018 13634 13192 14789 8873 Leucine 39465 55835 44905 25192 58246 62720 24289 37162 58566 98837 42313 63849 35539 34578 32448 35299 37968 43639 46425 50832 134066 76690 70107 72376 79500 134580 69519 70975 94808 96654 67037 112651 94326 90112 124288 135230 54557 60361 72161 67800 167594 175600 107882 103784 101283 93635 73102 69148 138280 143858 68420 73485 102635 103335 111523 110612 133774 130345 52405 72428 335.0549@5.7295732 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4466 1 1 1 3691 3595 1 1 1 1 1 1 1 1 1 3650 1 1 1 1 4334 4018 1 1 1 1 1 1 3519 3549 1 1 1 1 1 1 1 3502 1 1 C5 H9 N7 O2 12974 14195 16559 16881 22806 22513 14355 14225 15268 26618 16665 15432 15630 15700 15031 16031 21274 21682 13007 13619 12616 31587 18608 19478 18955 32481 20780 21478 27473 28463 27518 29066 28617 27664 35104 35662 18124 17279 20183 20093 41163 45590 29110 26613 36009 24864 11157 20215 36074 37085 21945 19898 32814 33278 29270 28936 36644 38022 21059 21073 87.9941@5.673282 22024 20164 11916 19602 6786 6934 26087 20166 23647 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6816 5279 6010 4174 4137 6113 5399 6986 7803 3121 2718 11820 13184 6433 1 21907 25972 11230 10183 16768 1 18131 21819 17699 17257 22907 23720 9505 10830 14294 12300 39012 41932 30669 28616 11861 11525 13140 14327 35616 30913 17408 17004 28108 29470 20754 21451 35502 33894 15334 1 249.0597@5.7846885 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3012 1 1 1 1 1 1 3492 1 5095 4074 1 1 1 1 6475 5501 3904 4318 1 1 1 1 1 3624 1 1 4633 5327 1 1 1 3415 1 1 Sulfisoxazole - 5.7662735 14737 14414 17739 14133 21216 24004 14098 12599 21369 21056 15907 13073 11043 12706 13620 11522 19267 17881 7677 1 21986 23280 12324 1 18580 20963 13870 11821 14325 14645 17976 17408 15898 16271 15846 20748 1 9777 10036 9992 20207 23148 14325 1 14135 13264 1 10891 14024 11245 8885 1 12206 13267 16522 16596 13515 14770 1 6336 C12 H10 O S - 5.7958207 1 1 1 1 1 1 1 1 3699 4388 6907 7905 4738 5827 5896 6620 8188 7130 3946 3900 7793 4946 8238 3080 18786 22468 9694 9910 12523 14695 20392 21724 14294 14961 21014 24890 14497 11902 12492 25421 33161 31284 29923 32129 8854 9917 14238 16636 25300 28515 22316 19065 34716 24136 24577 23994 29363 25524 19080 1 3-Amino-3-(4-hydroxyphenyl)propanoate 14328 13521 10090 9724 18507 18122 11517 12163 14453 16533 14819 15050 11989 11843 9235 8842 13020 11925 6454 6394 14899 15245 12222 11552 17982 17996 8176 9677 13957 14961 16662 17930 19164 19490 24006 25631 9630 6617 9677 10114 34295 34812 21088 23070 12808 12397 8292 9621 21476 20502 12396 12030 23734 24647 17798 16779 17807 19984 9037 9547 C22 H7 N O2 4675 4230 2937 2786 5467 6205 3969 3878 4263 4601 4407 3987 3416 3092 1 1 3163 3184 1 1 3797 4671 1 2999 4274 5174 1 1 3229 3653 4646 4024 4946 5405 6468 6509 1 1 1 1 7720 8047 4316 4177 1 1 1 1 4307 4228 1 1 4839 5690 4413 4314 3641 3496 1 1 293.0859@5.7956195 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3673 1 1 1 1 3514 3612 1 3302 5306 5363 1 1 1 1 11258 11112 6718 5971 1 1 1 1 6350 6851 2968 1 6876 7061 3804 3629 5659 6133 1 1 C16 H2 O2 11357 12424 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H47 N9 S2 1 1 1 1 1 1 1 1 3263 3005 2665 3248 1 1 3620 3409 4171 3949 1 1 2647 2832 4082 3974 5054 5005 1 1 1 1 1 1 2940 2279 7314 6888 1 1 1 1 6144 5679 1838 1 2993 2865 1 1 14312 13677 1 2744 4423 4166 1 1 5217 4944 1 1 C28 H54 Cl N O8 19238 19263 7148 5129 14877 13218 5692 5355 11262 15442 17334 17080 6122 13418 11628 12313 20177 18347 4316 4477 16243 16209 14725 11724 16442 20361 14059 15293 11003 8558 9600 9405 11832 11509 14101 14401 11528 11408 11836 9631 22835 23111 11395 8176 25866 22260 11814 9622 28335 28901 12033 9899 13083 17359 9710 9088 20818 31675 10232 10057 175.0087@6.3339057 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3623 4224 9216 1 1 1 2409 2524 1 6006 1 1 1 4560 1 2730 1 1 5104 6038 11143 2746 2846 1 2282 1 6143 5937 1 1 2381 4208 8404 2910 1 1 1 1 117.9355@6.3791456 1 6477 1 1 1 1 1 1 1934 1 1 1 1 1559 1 1 1 1 1 1 1 1 1 4505 1 5874 5759 1 1 1 3503 1 1 1 1 1 1 1 1 1 1 1 1 1 4598 1 2553 1 3718 2930 1 1 1 1 2341 1 1870 1 1 1 595.3797@6.3381515 1 1 1 1 1 1 1 1 1 1 1 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3364 3336 1 1 8454 8399 7157 7016 1 1 9937 9657 14611 14531 1 1 10589 10344 14822 14659 13853 13028 10799 11023 12551 12273 15791 15138 9970 10370 14448 14595 11642 11251 8259 8829 4106 4527 3959 4266 10364 10186 8959 8580 9211 9279 6836 6679 5773 5849 16156 16274 4236 4240 7875 7966 C24 H53 N5 O5 S2 15111 13229 6965 5771 8869 9527 1 3670 11273 10871 12434 11967 5152 5171 10711 10908 8468 8610 1 1 12178 11450 11957 12034 14116 14696 5199 5321 6898 6902 8413 8242 7000 7524 21012 19578 8734 8947 8637 9141 10432 11557 5604 5089 14364 13679 9099 9248 25598 25825 7124 6912 10217 10220 8235 8605 11779 11190 6341 6152 C27 H47 N5 O12 15763 15126 8729 7300 9813 9652 6747 6994 13715 13831 13520 13273 6550 6315 18136 17860 15893 15794 5255 4276 16028 16425 12151 12526 13360 14011 9636 9617 7089 7801 8391 8594 9346 9542 11190 11003 8421 8922 9484 10290 17018 17255 4360 4380 16403 16095 10816 10527 17691 17971 14537 15121 15508 15592 8583 8390 19712 19910 12253 13044 280.2377@6.448868 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2967 1 1 1 1 1 1 3401 3737 1 1 1 1 1 1 1 1 1 1 C20 H43 N9 O4 S 1021795 948329 395497 374395 491445 521643 331095 335342 867736 859042 823336 818978 302753 308641 1164516 1197212 1024111 1021019 1 1 991909 1058571 752915 775100 901472 931066 515137 524468 383616 382770 476554 472086 524820 528094 677080 691999 480446 489621 586220 578688 1116875 1086632 1 1 1044298 1456732 586514 560189 1380240 1393018 870297 906678 979192 1004628 475814 453343 1349898 1333865 710761 698345 553.3369@6.4546585 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3898 4237 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3483 1 1 4016 4370 1 1 1 1 1 1 1 1 1 1 867.01@6.451291 25077 13760 1 1 1 1 13050 1 25711 23032 13970 22739 1 8878 27432 23997 20334 28215 1 1 1 17424 15359 26079 1 26555 14989 20853 10867 13441 1 17420 1 19812 16643 17085 11836 13393 12479 22973 16332 24956 1 1 17586 1 21179 19376 30232 22222 13143 17564 20291 25299 20595 17324 21993 17371 15498 12190 566.0782@6.4467216 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3441 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1501 2689 1 1 1 1 1 1 1 1 1 585.3597@6.464639 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2750 2996 1 1 1 1 1 1 1 1 1 1 542.6099@6.4656906 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2424 5861 1 1 1 1 1 1 1 1 1 1 GPEtn(18:0/0:0) 757553 798482 411423 346459 414317 417125 356083 352864 604333 593951 725993 725197 409963 407776 658467 655270 494493 489799 302573 297439 641474 636159 767893 765844 787387 769640 593650 610192 464581 466724 580636 592736 613849 610825 1059389 1084729 613033 630967 487882 485946 747597 756588 440463 440783 686887 689196 492538 494554 1379739 1394046 404368 405017 554956 545557 594563 594355 698861 694567 380796 388966 541.8102@6.4641633 1 1 1 1 1 1 1 1 1 1 1 1162 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6486 1 1 1 1 1 1 1 1 1 1 256.2392@6.464518 4749 4751 1 1 1 1 1 1 1 1 4259 1 1 1 3493 1 1 1 1 1 1 1 3957 1 6160 3761 5235 1 1 1 1 3474 1 1 1 6237 1 1 1 1 1 1 1 1 1 3252 1 1 5417 6047 1 1 1 1 1 1 3716 1 1 1 542.9249@6.465 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2298 1 1 1 1 1 1 1 1 1 1 C30 H47 N3 O10 14915 13175 8596 1 8315 8436 7363 7352 10944 11149 12463 1 8013 8212 12183 10707 9266 8549 6838 6313 11171 10740 13350 13288 1 1 11305 1 9754 9595 1 11474 10956 11697 1 17649 11691 11377 9646 9291 13163 13176 8687 1 12336 11752 9926 10190 20083 20194 8562 8364 10697 10476 1 1 11902 12224 8220 8280 C25 H41 N9 O6 14279 13383 4856 11352 7356 7658 1 3277 15515 14851 10769 24533 3621 4249 20392 20650 10843 10975 1 1 15457 15748 10747 10572 42481 41645 12772 24561 5885 6162 31874 22891 9650 10270 28536 11708 11071 11485 11736 11400 12073 11717 1 11922 21662 21844 11865 11835 15706 15847 9601 9829 13615 13196 34092 32497 17741 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5314 3793 4442 5248 3204 3680 3516 1 1 6547 2563 3520 1 11134 3553 1 1 1 1 4792 6447 1 5062 5866 1 1 5968 5568 C26 H49 Cl N2 O 184582 47588 40563 105565 98829 1 1 1 23047 31594 227098 1 1 1 33936 23830 121531 48060 1 26839 167610 33962 130554 133178 120438 39693 33605 1 22851 104837 136160 49917 69989 86597 127536 1 23653 21768 77225 1 58488 70604 56352 71157 37847 55864 79859 1 1 1 105021 84441 212081 184125 143901 44774 36597 40554 132391 157621 496.1991@1.0599198 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1899 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8488 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 109.0293@1.0645583 1 1 1 1 1 1 1 1 2915 1 1 1 1 1 1 1 1 1 2958 2347 1 1 1 1 1 1 1 11056 3185 1 1 1 1 1 1 1 1 1 1 1 3379 2998 2738 4032 1 1 1 1 1 1 2996 3104 2206 2405 1 1 1 1 2419 1 1alpha,2beta,25-trihydroxy-19-norvitamin D3 / 1alpha,2beta,25-trihydroxy-19-norcholecalciferol 74891 67387 58540 50857 26951 26911 53430 56476 53180 54608 63363 84219 42419 43163 70708 79364 35646 37688 17883 18512 64307 64581 47617 48711 61427 63322 40316 42293 43025 44376 35871 39515 43487 44738 88856 69786 30710 33271 37983 37959 63154 65197 35970 39030 68148 67663 38618 42151 115625 1 42077 38983 51042 47705 36479 36988 74950 74442 56399 53671 448.2031@1.0608042 1 4865 4186 4532 3182 3000 9152 1 5133 4481 6873 1 1 4822 1 1 4252 1 1 1 1 6052 1 1 1 6413 1 1 3761 3956 1 3504 4437 3275 1 1 1 1 1 1 1 6465 4707 6132 4258 1 1 1 1 1 1 1 1 1 2811 3505 1 1 1 1 499.2296@1.057385 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1512 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 200.1687@1.0654545 3941 3335 1 1 1 1 1 1 1 1 3126 3468 1 1 1 1 1 3274 1 1 1 1 1 1 1 4946 1 1 1 2464 1 1 1 1 1 1 1 2362 1 1 3746 3561 3487 2857 3791 3456 1 1 1 1 1 1 1 1 1 1 1 3037 1 1 524.4244@1.0646924 1 1 1 1 1 1 42425 49848 1 1 1 1 1 1 48980 48360 1 1 1 1 1 1 18649 1 37097 39053 1 1 1 1 40564 1 1 1 1 1 1 1 1 1 54535 1 22234 20126 66699 1 22598 22565 1 1 13559 1 30928 1 29659 1 1 1 1 1 266.1761@1.0635701 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5819 1 1 1 1 1 1 4150 1 1 5727 9017 1 5850 1 1 1 1 1 1 1 1 1 1 6397 6653 1 1 5455 5060 594.3315@1.057013 1 18752 1 1 1 12599 1 1 1 1 1 1 1 1 1 1 1 1 24690 22748 1 1 1 1 1 1 13103 11447 1 1 1 1 1 1 7054 1 1 28565 3140 1 28206 1 11708 12206 1 1 1 1273 1 1 1 1 22169 1 1 33540 1 1 1 1 618.4729@1.0595499 1 1 22798 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6181 7389 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 544.3997@1.1039929 1 1 1 1 1 1 1 1 1 9430 1 1 1 1 1 1 1 1 1 1 1 1 1 7176 1 1 1 1 8414 8234 1 1 1 1 1 1 5437 1 1 1 1 1 1 6038 1 1 1 1 1 1 1 5349 1 5484 1 1 1 1 1 1 408.3071@1.0581343 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4128 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12738 14770 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Aminosalicylic acid 6335 5425 1 1 1 1 5129 6329 8813 9133 7283 7320 8285 7419 6905 8320 6575 6702 8706 9229 1 1 1 1 7713 6313 7292 7175 11181 7659 10593 10776 1 1 1 1 9399 9919 4936 5688 10898 10189 11395 14207 1 1 5354 5284 1 1 9720 8374 8478 8831 6863 12054 1 1 7177 6871 C19 H28 Cl3 N O S3 3815 1 1 1 3179 3423 1 1 2645 1 3099 3098 7570 8446 1 1 4228 12111 1 1 4574 4858 1 1 3679 3155 3344 3270 3092 3037 3189 5466 11806 4132 14243 13126 4196 1 15322 1 12090 11825 17592 19387 1 24866 15173 1 1 1 3891 3178 1 1 1 1 14241 8747 4658 4094 224.1628@1.0656708 1 1 1 1 1 7131 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4969 5757 5214 1 1 1 1 1 3260 1 1 1 1 1 1 1 3352 3540 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Spheroidene 24788 217669 258229 222185 55391 61006 162303 170377 75799 1 106946 1 63151 62994 1 1 1 49306 19449 17795 119174 115137 43780 1 82258 89804 15144 19608 55033 56058 86057 86185 45875 41306 85957 1 35002 37668 61904 64707 141773 144779 59256 55989 231581 308899 64089 58789 170745 1 1 1 116508 106636 86986 87739 1 177689 73444 1 416.2568@1.0733136 1 1 9155 8860 1 1 1 1 16284 14042 22761 25550 1 1 1 1 1 1 10938 11349 1 1 1 1 12492 13172 1 1 15065 15613 1 1 1 1 31703 30282 1 1 1 1 2189 17882 17468 18279 1 1 1 1 1 1 39585 35837 21031 21694 1 1 32268 33961 1 1 346.2324@1.1277044 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1563 1 1 1 1 1 1 1 1 1 1 3617 5047 1 4431 1 1 1 5228 1 1 1 1 1 1 1 1 1 1 1 1 166.0577@1.066491 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3078 3768 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 593.3304@1.0734707 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10197 1 11338 10514 1 1 1 1678 1 1 1 1 1 1 1 1 1 1 1 1 485.0273@1.0631133 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3458 1 1 15338 3122 18833 1 1 3666 3593 29026 4293 1 17607 50294 1 1 1 17615 19305 1 1 5826 4563 1 1 515.9373@1.0722393 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 607.4513@1.0683888 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4199 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 516.3764@1.0784354 1 1 1 1 26947 24910 1 1 1 1 8602 1 1 1 1 1 1 1 1 1 16553 1 1 1 1 1 26756 1 1 1 31048 1 1 1 1 1 1 1 1 1 67421 64319 31873 32161 1 1 1 1 1 1 33451 1 1 1 1 1 1 1 1 1 480.3473@1.0818498 1 1 1 1 1 94167 1 1 1 1 1 1 1 1 1 1 1 1 1 7097 82479 1 1 1 1 68909 1 1 1 1 55967 174779 17430 13101 1 40862 1 1 1 17797 1 1 1 17383 1 1 1 1 1 1 1 20034 191617 1 185390 1 33215 57032 44595 1 297.2368@1.0720875 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2494 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 447.0989@1.087989 1 1 1 1 1 1 1 1 1 1 1 1 1 2408 1 4155 1 3585 1 1 1715 1 1 1 1700 1 1 1 1 1 1 1 1 3455 2168 4762 1 1 6854 1 1 1 3313 3865 1 1 1 1 8051 1 4298 1 5950 3063 1 1 1 1 1 1 614.5074@1.0722198 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5742 6064 1 1 1 1 1 1 12254 11929 1 1 1 1 1 1 1 1 10391 1 1 1 1 1 9023 7513 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27-nor-5b-cholestane-3a,7a,12a,24,25-pentol 1 1 1 1 82237 1 1 1 1 133909 1 81395 48094 1 1 1 77409 76917 11205 33153 1 183872 97596 96004 108806 1 63543 44208 106772 1 1 69577 73988 61457 148311 78547 46735 55348 71976 1 1 1 19064 103161 103995 1 78747 1 1 1 100902 31269 1 1 58231 100427 1 1 83709 1 152.047@1.068096 12071 12551 1 1 1 1 1 1 1 5063 6468 5119 5148 1 1 1 1 1 1 5720 1 1 1 1 1 1 2987 3295 1 1 7174 7250 1 1 3053 3358 15021 1 4891 4336 1 2232 11830 11682 1 1 5229 1 1 1 1 1 1 1 7543 7177 1 1 3742 3587 Anhydrorhodovibrin 99439 101339 104209 101080 39369 37766 85465 84906 52904 126848 84091 187049 48286 46216 195037 188195 108422 46663 13360 13000 85825 84200 40572 1 1 65729 18824 1 42868 1 52751 53051 35722 1 67373 150450 30792 1 40296 43720 92518 90004 37263 39770 154518 146433 44641 44394 103202 1 59186 58435 87498 88233 52269 52436 271033 107320 69420 22007 581.4387@1.0829915 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4879 1 1 1 1 1 1 1 2541 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2171 1 1 1 1 1 1 2027 1 1 1 1 2623 3287 3506 1 1 615.4722@1.0746357 1 1 1 1 1 1 1 1 2158 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2286 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 394.286@1.0815327 1 1 87602 1 197119 208910 1 1 1 1 1 1 1 1 1 1 1 1 83436 86264 1 1 1 1 1 1 1 25072 1 1 1 1 1 1 1 1 1 1 274686 222250 1 1 391377 347261 1 1 214461 202780 1 1 1 1 15236 12507 17521 1 1 1 17205 18442 608.4617@1.0905416 1 1 1 1 11822 93940 1 1 1 1 189115 176263 1 1 1 1 1 1 15732 16655 1 1 93199 33404 1 1 1 1 1 1 1 1 4276 92796 1 1 74680 26714 1 15375 189458 1 78328 82930 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 (24S)-1alpha,24-dihydroxy-22-oxavitamin D3 / (24S)-1alpha,24-dihydroxy-22-oxacholecalciferol 47948 35176 42179 41246 30416 30396 36087 37422 44759 46598 46791 47464 39572 1 49575 51956 1 1 27036 1 17048 51636 46848 45566 42050 42697 36334 27683 1 1 1 17975 36721 37704 51235 52428 28872 1 32897 33622 54394 53389 43864 41948 51815 52405 22077 32856 95678 1 36239 34535 40546 39955 31447 30166 58790 59152 41541 42313 724.5965@1.0710772 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5481 5877 1 1 1 1 1 1 1 1 1 1 7881 8141 1 1 9515 8583 1 1 7906 8260 1 1 1 1 1 1 1 1 1 1 1 1 613.4906@1.0813558 1 1 21125 1 5692 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5704 1 1 9866 1 1 1 1 1 1 1 1 1 1 5994 1 1 1 12700 1 5919 5407 1 1 1 1 12505 1 1 1 1 1 1 1 1 1 1 9404 342.2461@1.1200254 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4279 1 1 1 7560 1 1 1 1 12904 1 8635 1 1 1 1 1 1 1 1 7917 5792 1 1 1 1 1 1 535.0639@1.0845288 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7276 1 1 1 1 1 1 1 1 1 1 1 7307 7928 1 1 14517 3329 10314 2611 11244 9280 1 1 1 1 1 6597 7997 7739 1 1 1 1 3317 1 389.2332@1.0935092 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1727 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C22 H24 Cl3 N7 1 1 2580 2586 4925 1 1 1 1 1 2863 1 9182 3950 1 3859 6886 3030 1 1 1 4637 2756 2699 1 3846 17094 18294 10699 13364 5773 5487 19711 17528 19771 6883 1 10491 25314 26442 18424 14394 19144 18915 34311 36945 23392 25315 1 1 21887 22350 26937 25799 4839 14265 29502 29581 19749 26294 634.4439@1.0764343 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9096 1 1 1 5177 1 1 1 1 1 1 1 1 12636 1 8760 1 1 1 1 1 1 2325 1 1 1 1 1 1 1 1 1 500.3444@1.0843502 1 1 1 1 1 1 1 1 18750 16824 1 1 11103 1 1 1 13098 9370 1 5035 1 1 8057 5068 1 6080 1 5088 11634 1 1 1 1 1 1 1 2387 1 1 1 1 1 1 10617 1 1 7190 6156 1 1 13522 21563 1 1 1 1 1 1 1 1 102.0315@1.0744972 1 1 1 1 1 1 1 1 1 1 2777 1 1 1 21777 20467 2963 2701 16170 16344 8034 7383 1 1 5919 5775 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3858 4088 1 1 1 1 1 1 4084 3776 4222 4080 1 1 8507 8824 1 1 436.326@1.079108 1 1 268425 1 1 1 1 1 1 1 1 100449 1 226930 374686 341702 1 26154 53771 35220 1 1 1 1 1 255404 35874 35142 1 1 1 1 34276 1 75532 307659 1 1 1 1 398195 437703 1 48359 41102 1 1 1 1 1 35452 134422 1 1 22034 21494 1 1 1 1 616.4174@1.0799829 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3169 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3607 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 398.2961@1.0971771 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5132 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6045 1 1 1 1 6500 1 1 1 1 1 1 2834 1 1 1 1 1 6968 1 1 1 460.3159@1.0986286 1 1 1 1 7273 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8751 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-cholest-23-en-26-oic acid 95832 52121 1 73456 1 29198 13913 1 70723 1 8090 79927 49027 1 726228 695001 57790 35295 1 28842 12602 1 15346 31712 16911 1 38072 58913 54402 69689 2378 43304 26883 4223 93957 73507 32513 31983 25362 11263 19310 12058 1 61873 631450 13480 47904 1 78190 1 52208 55963 55472 41398 29148 35496 74303 1 619949 25781 153.0388@1.0632187 1 1 5697 5959 6478 5916 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4999 5844 1 1 1 1 1 1 1 1 1 1 9094 6995 6510 6743 1 1 1 1 1 1 1 2855 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 531.35@1.0796896 1 1 1 1 1 1 1 1 1 1 7441 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5797 5624 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3261 1 1 1 3921 1 1 1 1 1 1 1 1 1 1 1 1 428.2941@1.0856868 1 1 1 1 1 1 1 1 6650 1 3226 5713 1 5417 12933 9171 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2627 1 6257 5743 1 1 11490 11215 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 413.32@1.0895281 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4102 2312 5022 1 1 1 1 1 1 1 1 1 1 1 4686 4276 1 1 1 1 4910 1 1 1 1 1 1 1 1 1 1 1 372.3227@1.0913701 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 182241 186233 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 498.3568@1.11653 1 1 1 1 1 1 1 1 1 19882 1 1 1 1 1 1 1 1 1 1 21868 1 1 11231 1 1 1 1 1 6073 20797 23909 1 1 1 12074 1 1 1 1 1 1 1 19328 1 1 1 1 1 1 1 1 1 1 19880 1 1 1 12761 1 400.312@1.0971011 9310 10311 1 1 1 3825 1 1 1 1 1 1 1 1 1 1 1 3798 1 1 1 1 1 1 1 1 1 1 7116 6925 1 1 1 1 1 1 1 2886 1 1 1 1 1 4187 1 9015 1 2187 1 1 3632 5628 1 1 1 3593 1 1 1 1 738.6063@1.090004 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4346 3327 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 144.114@1.0797625 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4036 4428 1 1 1 1 1 1 3817 3387 1 1 1 1 1 1 1 1 440.3484@1.100046 31602 1 1 1 1 9628 1 1 1 125535 1 26782 1 1 1 9815 11781 125460 28341 8597 1 182036 1 1 27701 1 81498 1 115908 1 1 88026 11220 14819 1 1 94345 106854 1 1 1 1 89963 87016 8962 188350 1 1 1 1 32180 48547 1 10069 1 130048 1 1 1 1 136.0454@1.094505 1 1 3324 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5106 1 1 1 1 1 1 5599 4097 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 370.283@1.0916562 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2668 3445 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10837 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 590.4307@1.1076798 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 21339 1 1 1 1 1 1 1 1 1 1 1 6312 1 1 1 1 588.4008@1.0767508 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4801 1 1 1 1 1 1 1 139286 139715 1 1 1 1 1 1 1 1 1 1 1 1 3071 1 1 1 562.4107@1.1177481 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22292 18693 1 1 1 1 1 1 1 1 1 1 3747 1 1 1 1 1 696.5617@1.083729 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4528 4321 1 1 1 1 1 1 1 1 3033 1 5734 5835 1 1 7253 7275 1 1 5776 5754 1 1 1 2227 1 1 1 1 1 1 1 1 356.2726@1.1203827 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6229 7078 1 1 1 1 1 1 1 1 1 7509 1 1 1 1 1 1 1 3408 1 1 1 1 1 15083 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 572.3669@1.1121475 1 2799 1 5424 1 1 3419 4249 4483 1 1 2820 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3428 5143 6166 1 1 1 1 1 1 1 1 1 1 3190 2341 1 1 1 1 368.2588@1.1041701 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18925 15572 1 1 1 1 1 1 1 1 1 1 11121 1 4133 1 1 45295 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 580.4405@1.1011901 1 1 1 1 1 1 1 11070 4543 6307 8098 1 1 1 6638 17157 5160 1 1 1 1 1 5872 1 1 4383 1 4909 5172 5962 1 1 1 6242 1 13838 1 1 1 1 1 1 1 4519 1 1 4083 6199 1 1 4848 7921 1 1 1 7668 1 1 6699 1 710.5683@1.0933979 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2026 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C11 H20 N6 1 1 2360 1 1 1 1 1 4896 4597 4897 1 4455 45643 1 1 2753 2362 1 1 15408 2865 3043 3426 3616 3868 4406 2919 1 1 2250 3243 4059 3734 5348 5916 3757 4203 4761 5500 3384 3341 45417 47539 1 17608 4628 3706 1 1 3394 3259 2467 1 2494 3418 4517 2483 12615 1 120.0438@1.0595601 1 1 1 1 1 1 61144 1 245515 1 1 1 1 1 1 1 1 192506 1 1 1 1 1 1 1 1 1 1 52194 262433 1 1 97291 1 1 1 1 1 256708 1 1 1 51390 73247 1 1 169556 1 1 1 1 1 1 1 165937 1 1 1 1 1 154.026@1.2404146 1 1 1 1 1 3513 1 1 1 1 2829 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3518 4197 6475 2753 2681 2483 1 3720 1 1 4367 5113 1 1 2981 2469 1 1 4828 1 5354 2650 1 1 1 1 1 1 208.026@1.0943981 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2500 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 474.3246@1.0895222 1 1 1 45570 12749 4777 13274 1 1 1 1 1 28246 2860 1 1 1 1 1 6023 1 1 1 1 1 1 5235 1 1 1 5677 1 1 1 4240 1 1 1 1 1 1 1 1 13547 1 1 1 1 1 1 1 1 1 1 1 5515 3530 1 1 1 684.4857@1.0943981 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3771 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 560.3741@1.1034054 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1338 1 1 1 1 1 1 1 1 1 1 1 1 1 1 40994 47347 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 187.223@1.0960076 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2054 2354 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 504.3571@1.093314 1 1 12177 1 1 1 64047 8367 1 18262 23703 1 51482 1 68360 1 15544 118758 1 1 1 18180 1 1 11052 16313 10906 96366 1 1 1 1 1 1 1 1 1 1 1 1 231077 1 110894 48500 145335 1 37032 6982 1 1 11777 17267 77754 19024 90546 1 15309 1 1 1 339.2288@1.1004119 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3529 1 1 1 1 1 1 1 4503 1 4111 4935 4948 1 1 1 1 1 1 3089 1 1 1 1 1 1 5078 698.5041@1.0953985 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7008 1 1 1 1 1 1 1 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6948 7178 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 967.008@1.9123137 1 1 1 849207 1 1 886636 1 1 1 776821 1 1 1 1 1 860545 1 1 1 1 2313111 3229594 1 3112856 1 1 1 1 3493157 1 1 1 1 559112 1 1 1 1 1 1 1 1327206 1184641 4924540 1 1 1 1474570 1 1 1 1466668 1 1000665 1 1 1 2353938 1 883.9994@1.9271797 8076 8395 11056 9388 8926 13850 10530 9429 10077 15704 10570 1 14100 8502 17606 13004 12077 15592 14278 11322 11641 9041 13859 10937 12257 3752 1 10067 7275 7907 6713 1 9894 1 1 6063 5755 1 1 1 7454 6281 2922 5785 1 6487 2108 1 5037 1 7020 10781 8629 11744 5665 7505 7423 10602 8145 12789 983.9958@1.982578 1 1 207110 1 1 1 206904 1 1 1 1 1 1 1 1 1 242875 1 1 1 1 1 10248 267204 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 186221 183587 1 1 1 1 23601 1 1 1 1 48794 52506 1 1 1 1 1 246.0741@1.939483 1 1 3518 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 1 1 1 1 1 1 1 1 3844 3044 1 3522 1 2279 1 1 3471 3109 1 1 1 1 1 1 1 1 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1 1 1 1 1 1 1 226.0368@1.9519602 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2610 1 1 1 1 1 5382 2501 3930 3683 3129 1 3595 7670 7313 4942 6225 6002 5314 2823 2486 1 5698 1 3949 4977 3321 2955 1 1 1 2831 2588 4126 5083 3558 3849 13956 13489 5043 3848 706.9958@1.9286469 1 1 1 1 1 1 1 1 1 1 1 1 7696 1 1 1 1 1 1 1 1 10409 1 5882 1 1 1 1 5171 1 1 1 1 1 1 1 1 1 1 1 1 1 10873 6295 1 9138 1 1 1 1 1 1 1 5439 11043 8850 1 7364 1 1 285.2368@1.9719743 4485 3442 1 3165 1 3562 1 1 1 1 1 4093 1 4408 1 3503 3664 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2044 1 4087 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 294.066@1.962205 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7722 8764 1415 1920 8812 7453 1 1 1 1 1 1 1 1 1 1 1 1 1 1 969.0095@1.8825567 1 29781 1 1 1 1 1 1 1 1 1 1 1 1 1 10232 1 1 1 1 1 13670 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9714 1 1 1 1 1 1 1 1 1 1 1 1 1 1 44886 1 136.9013@1.9734826 1 1 1 1 1 1 1 1 1 1 1 15937 1 1 1 1 1 7901 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5315 1 1 1 1 1 1 1 1 1 1 1 10089 1 1 1 1 212.0904@1.7840276 1 3755 1 1 1 1 1 1 1 1 1 6027 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4241 1 1 1 1 1 1 1 5564 1 1 1 1 7331 1 1 25087 1 16524 1 1 1 1 1 1 1 1 1 1 1 Purine - 1.9813408 1154339 1105952 969220 991735 1100930 1 932196 901224 1 1 876114 833834 908782 1025047 850022 1 762246 875448 750623 866249 1 903059 892708 1 1 1 688376 712662 800812 914177 1 834053 1 1 1 880506 1 1 1 1 1 1037072 911553 681045 1 202629 828200 726331 1027230 1 692191 1 1 857582 608112 784294 900249 828374 747866 1 115.0364@1.9517143 1 1 1 4244 1 1 1 1 5897 1 1 1 1 1 1 1 1 1 1 1 1 1 3398 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4516 11010 4737 6691 1 1 1 1 1 1 1 1 1 1 1 1 3455 1 1 1 183.039@1.9788672 7800 1 5341 1 3357 1 3403 5133 3958 1 1 1 6707 13263 1 1 1 3088 1 1 5462 1 1 1 1 7535 1 1 1 1 1 1 3330 1 6794 7574 1 1 1 1 14602 14400 9294 10120 1 1 1 1 2662 1 1 1 4367 4853 1 1 1 6878 1 1 239.0564@1.9643459 1 1 1 1 1 1 1 3761 1 1 1 1 1 1 1 1 3334 4074 1 1 1 1 1 1 5402 1 1 1 1 1 5685 1 1 1 6097 6748 6875 7510 1 1 1 1 6844 7130 9509 9645 1 1 1 1 1 1 6011 1 5490 5194 4228 4464 1 1 5-[2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethyl-Pentanoic acid (Gemfibrozil M4) 14343 11027 9449 4003 11950 3338 7177 6854 13814 10977 4040 6119 14406 14451 6715 5506 1 11994 1 5618 1 5436 15494 12872 12881 10952 8960 1 6652 7534 9285 1 1 1 1 6478 8637 12738 11745 11945 1 9307 1 6067 9075 7548 4654 7689 3887 1 1 5501 9345 1961 5373 8562 7701 9385 5942 1 858.979@1.9728436 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5470 1 1 1 1 5006 1 1 1 1 1 1 1 1 8353 2900 1 5118 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 140.033@1.9786948 2864 1 3739 1 1 1 3324 1 1 1 1 3918 1 1 1 1 1 1 1 1 1 2582 1 1 1 1 1 1 1 1 1 1 1 1 3186 3549 1 1 1 1 3334 4654 5930 5945 1 1 1 1 1 1 1 1 1 2934 1 1 4864 4281 1 1 271.2129@1.9571124 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4074 6323 1 1 1 1 2657 1 1 1 1 1 1 1 1 1 1 1 957.6605@2.0307772 1 1 1 1 1 1 1 1 4644 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3664 1 1 1 4056 1 5651 1 1 1 1 1 1 1 8190 1 1 1 1 1 1 1 1 1 3466 1 1 1 1 1 1 Gibberellin A9 1 1 1 1 1 5011 9096 7729 1 1 4864 5931 1 1 7213 5236 1 1 4913 4828 1 1 1 1 1 1 1 1 5621 7886 1 5843 4575 1 7452 8334 3605 3839 9575 10307 14894 14807 8946 9826 11844 11238 11339 1 1 1 13253 16433 9064 1 5123 4028 6159 8280 7337 6974 158.0443@1.9818156 3280 9822 4199 1 1 1 2942 2639 1 1 1 1 7076 1 1 1 1 1 1 1 1 4015 1 1 5573 1 1 1 1 1 1 1 1 1 1 3939 1 1 1 1 12072 1 5312 5351 1 1 1 1 1 1 1 1 2577 1 1 1 4533 5957 1 1 159.0281@2.0428627 1 1 16587 1 1 1 1983 7598 2999 1 1 8899 13114 1 1 1 1 1 1 4884 1 1 1 1 1 3703 1 1 1 1 1 1 1 4728 1 8192 1 1 1 1 10899 1 1 14486 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 297.1054@1.9906993 1 4663 1 1 1 1 1 1 5644 1 1 1 1 1 1 1 1 1 1 1 7889 7904 1 1 1 2577 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14188 13205 8406 8747 1 1 1 1 1 1 1 1 1 1 1 1 7124 7068 1 1 312.0486@2.0334387 1 1 1 23240 1 1 1 1 1 1 9968 29956 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 23545 1 1 28246 29182 1 1 1 1 1 1 36385 6638 1 1 1 1 1 1 3569 8471 1 1 1 1 1 1 1 1 276.0951@2.0106533 1 1 1 1 1 1 1 1 1 1 5019 7471 1 1 1 1 1 1 1 1 1 1 5764 1 1 1 1 1 4800 5891 1 1 6608 14851 6984 2572 1 1 1 2349 1 1 1 8834 1 1 1 4463 1 1 1 1 1 1 1 1 1 1 1 1 956.979@1.9943876 1 1 569913 1 1 1 492174 1 1 1 1 47872 1 1 1 1 523136 1 1 1 1 1 831586 1 1 1 1 1 898638 869507 1 1 1 1 1 1 1 1 1 1 1 1 648180 877230 1 1 1 1 1 1 1 1 1109228 1227877 1075942 1 1 1 1 1 294.1103@2.0005972 1 1 1 1 1 1 1 1 1 1 1 4722 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2985 1 1 1 2696 3334 8414 9411 5312 6203 1 1 1 1 1 1 7882 8489 1 1 2501 1 1 1 1 3233 1 1 3733 4151 6159 51516 6695 8695 957.6039@2.07878 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3366 1 1 1 1 9943 1 1 1 1 1 5264 1 1 1 1 1 1 1 1 1 4786 2787 1 1 6014 1 1 1 1 2511 1 1 1 1 1 2908 1 1 1 1 1 466.1673@2.0138264 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4750 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 856.9814@2.013214 28231 37959 31842 20587 1 1 30889 1 44111 34185 1 13572 1 1 1 1 40420 24491 47699 28345 1 42758 29820 59081 72464 1 27870 16523 22004 30474 42307 20404 1 1 1 28509 27094 1 23293 62898 1 41380 46557 24307 51206 1 1 42342 1 1 1 1 38090 26668 39049 1 86813 1 42691 31714 2-Deoxyglucose 1 1 39627 28151 1 1 27287 1 1 1 54994 48227 1 1 1 33104 21102 1 1 1 1 1 30560 31083 1 1 33015 33039 1 1 32397 31617 1 20892 29796 34742 1 1 36607 33553 1 1 33332 34969 1 1 37645 37402 1 1 43225 32035 1 1 29921 33461 1 1 30848 27316 C16 H33 N3 O13 S 1 1 4564 4151 1 1 4061 4065 1 1 11356 11483 1 1 3349 3059 2274 2595 1 1 1 1 4261 3656 1 1 4112 4544 1 1 3266 3460 1 1 5128 5431 1 1 2772 2922 1 1 6447 6492 1 1 2488 2973 1 1 5259 5348 1 1 3464 3452 1 1 2952 3641 611.1519@2.0192707 1 1 3174 2939 1 1 1 3224 1 1 4819 4622 1 1 1 2606 1 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 3944 3424 1 1 1 1 1 1 3808 3540 1 1 1 1 1 1 1 2667 93.935@2.0233312 38834 1 2884 1 1 1 22135 1 1 1 1 1 1 1 1 1 20047 1 1 1 1 1 3460 1 1 1 1 1 10032 28039 1 1 1 42766 1 1 1 1 1 1 1 1 3914 18688 22028 1 1 1 1 1 1 1 1 22454 28064 1 1 1 8955 1 C30 H20 N8 O 1 1 14428 11270 1 1 11342 11395 1 1 29049 28824 1 1 8822 9371 6313 6165 2912 3259 1 1 12481 7314 1 1 14689 14227 1 1 9121 9140 7403 1 12633 13615 1 1 7533 8220 1 1 16753 16189 1 1 7605 7563 1 1 16770 15558 1 1 9243 9627 4002 3790 8294 10023 C25 H50 N12 O S4 1 1 6172 5962 1 1 7080 7144 1 1 11097 10912 1 1 4837 4623 4716 4489 1 2811 1 1 5220 5812 1 1 1 3579 1 1 2891 1 1 1 1 3436 1 1 3240 2998 1 1 3943 3780 1 1 3247 1 1 1 3888 1 1 1 3149 3165 1 1 1 3121 Glutathione, oxidized 1 1 5969 5359 1 1 5943 5837 1 1 9639 8659 1 1 5236 4694 3692 4107 1 1 1 1 4480 5176 1 1 5486 5237 1 1 4187 4229 1 1 5017 6149 1 1 1 1 1 1 6782 7130 1 1 1 1 1 1 6901 6262 1 1 1 4182 3054 3080 3757 4640 95.9319@2.0232034 1 1 7826 1 22823 1 1 1 1 1 1 1 1 1 1 1 2786 1 1 1 1 1 1 1 1 1 1 1 7873 7936 1 1 1 1 1 1 1 1 1 1 1 1 6330 10884 13562 29071 1 1 1 1 1 1 11866 13208 17674 1 1 1 1 1 C22 H38 Cl N O6 S3 1 1 5105 4735 1 1 4707 4879 1 1 11599 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258.0078@0.71905094 1 1 1 1 1 1 1 1 3367 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 170.8729@0.88554794 1 1 1 1 1 1 1 1 2363 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 806.3605@0.9186521 1 1 1 1 1 1 1 1 5037 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 785.3842@0.9196553 1 1 1 1 1 1 1 1 7921 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 487.2912@1.0350308 1 1 1 1 1 1 1 1 9932 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 527.3695@1.1154368 1 1 1 1 1 1 1 1 11207 1 1 1 5417 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 448.3326@1.132361 1 1 1 1 1 1 1 1 10404 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 316.1817@1.1413922 1 1 1 1 1 1 1 1 2491 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 108.0322@1.3942971 1 1 1 1 1 1 1 1 2100 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 108.0318@1.4364529 1 1 1 1 1 1 1 1 1526 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 982.9912@0.8016396 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3272 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 384.1802@0.88480186 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3882 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 436.3365@1.065177 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 43616 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 448.3086@1.1383376 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3293 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 373.2936@1.1794298 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3036 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 412.0813@1.5513219 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2968 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 959.68@1.9664125 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2368 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 133.8963@2.0496397 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2794 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 403.2174@4.813151 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3038 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 422.2315@0.79874563 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10112 1 1 1 1 221.9718@0.9160325 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11269 1 1 1 1 545.3213@1.0864798 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1701 1 1 1 1 696.5294@1.0914934 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2906 1 1 1 1 566.4208@1.1275924 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3439 1 1 1 1 108.0399@1.3321757 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6722 1 1 1 1 957.3319@1.9440533 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4207 1 1 1 1 426.165@2.0032377 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8105 1 1 1 1 316.1059@0.7450524 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 258.1119@0.7450524 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2144 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 970.2729@1.0086339 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3845 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 100.0503@1.1971015 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3603 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 970.9848@1.3174174 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2544 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 408.2917@1.9481907 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1598 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 73.0246@2.6450624 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1645 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 526.9604@1.028446 1 1 1 1 1 1 1 1 1 1 1 1 3885 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 300.1451@1.0554819 1 1 1 1 1 1 1 1 1 1 1 1 6606 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 519.1449@1.0765101 1 1 1 1 1 1 1 1 1 1 1 1 3134 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 160.1089@1.1796501 1 1 1 1 1 1 1 1 1 1 1 1 13999 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 188.0905@1.9527471 1 1 1 1 1 1 1 1 1 1 1 1 3630 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 169.9975@1.9537485 1 1 1 1 1 1 1 1 1 1 1 1 4016 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 270.139@2.0248466 1 1 1 1 1 1 1 1 1 1 1 1 8070 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 474.2762@1.0004114 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1331 1 1 1 1 1 1 1 1 1 397.2964@1.0726378 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6586 1 1 1 1 1 1 1 1 1 467.3281@1.1518935 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1952 1 1 1 1 1 1 1 1 1 131.0578@2.0329597 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8011 1 1 1 1 1 1 1 1 1 984.9964@4.0017414 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4956 1 1 1 1 1 1 1 1 1 526.4332@1.0538079 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15589 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 968.6096@1.1170005 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7941 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 957.4018@1.932755 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1271 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 569.3642@6.285377 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6705 1 1 1 1 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 418.0782@0.6644724 0.6644724 418.0782 120.1351@0.67296463 0.67296463 120.1351 298.1587@0.68419266 0.68419266 298.1587 62.9959@0.66956735 0.66956735 62.9959 121.0454@0.67426294 0.67426294 121.0454 219.9691@0.66032535 0.66032535 219.9691 187.9402@0.7188927 0.7188927 187.9402 135.9006@0.67128193 0.67128193 135.9006 326.19@0.6723714 0.6723714 326.19 542.014@0.6709734 0.6709734 542.014 806.9902@0.7140144 0.7140144 806.9902 440.0749@0.6787735 0.6787735 440.0749 232.9384@0.6624726 0.6624726 232.9384 967.008@0.7208193 0.7208193 967.008 99.9566@0.6975874 0.6975874 99.9566 C16 H4 O19 C5 H6 O7 S C13 H6 O16 S C11 H4 N4 O9 S2 276.0677@0.70886004 0.70886004 276.0677 246.0158@0.71382356 0.71382356 246.0158 300.0387@0.7053849 0.7053849 300.0387 274.015@0.7525326 0.7525326 274.015 OBTUSAQUINONE 81.9714@0.70523 0.70523 81.9714 269.1062@0.70272154 0.70272154 269.1062 Ketorolac C07062 268.0877@0.70501 0.70501 268.0877 C10 H10 N6 O S 314.0741@0.7055093 0.7055093 314.0741 C4 H6 N4 O2 S2 EDOXUDINE 126.0311@0.70752376 0.70752376 126.0311 261.0678@0.7064239 0.7064239 261.0678 258.0161@0.7091112 0.7091112 258.0161 230.0271@0.7054416 0.7054416 230.0271 C3 H11 Cl N4 O3 S C9 H4 N4 O S 164.0468@0.7113874 0.7113874 164.0468 241.0827@0.71331567 0.71331567 241.0827 232.0364@0.70767176 0.70767176 232.0364 152.0823@0.7083104 0.7083104 152.0823 444.0145@0.70930946 0.70930946 444.0145 278.0306@0.7098094 0.7098094 278.0306 270.0243@0.70907265 0.70907265 270.0243 366.1815@0.70860994 0.70860994 366.1815 272.0329@0.71126145 0.71126145 272.0329 244.0049@0.73436534 0.73436534 244.0049 C15 H24 N6 O2 S 487.1835@0.7144322 0.7144322 487.1835 467.0868@0.71343356 0.71343356 467.0868 C8 H4 O C17 H32 N2 O7 S Pirenzepine C07508 214.0591@0.74812824 0.74812824 214.0591 C19 H15 N5 O S3 454.0909@0.71582955 0.71582955 454.0909 Pyrocatechol C00090 Fenoprofen 123.0427@0.7129458 0.7129458 123.0427 C10 H14 Cl N3 O C20 H25 N S5 274.1186@0.7278249 0.7278249 274.1186 C8 H Cl3 N2 O Pyrocatechol sulfate 3,4,5-Trihydroxystilbene C03582 C11 H8 O S2 C3 H8 Cl N O 284.036@0.7162364 0.7162364 284.036 C5 H Cl N2 O4 S2 C13 H4 O Testosterone sulfate C00535 309.8457@0.7234376 0.7234376 309.8457 288.0307@0.72332054 0.72332054 288.0307 C7 H12 O4 S3 265.8949@0.726532 0.726532 265.8949 C6 H4 Cl2 O2 207.8613@0.73430544 0.73430544 207.8613 C7 H4 Cl2 O4 179.9527@0.72845364 0.72845364 179.9527 127.9118@0.7289403 0.7289403 127.9118 DIHYDROSPATHELIACHROMENE C5 H15 N3 O2 S2 328.1774@0.73152983 0.73152983 328.1774 360.0873@0.7331051 0.7331051 360.0873 302.1176@0.7391478 0.7391478 302.1176 379.1048@0.7330285 0.7330285 379.1048 Guaiacol C01502 243.1084@0.7454722 0.7454722 243.1084 Terephthalic acid C06337 Acenocoumarol 202.0238@0.7448109 0.7448109 202.0238 C11 H5 Cl N2 230.8672@0.75556827 0.75556827 230.8672 384.1945@0.74157846 0.74157846 384.1945 231.0202@0.7476137 0.7476137 231.0202 423.0682@0.74730545 0.74730545 423.0682 313.1591@0.7470922 0.7470922 313.1591 194.0212@0.7406807 0.7406807 194.0212 C9 H10 O C7 H8 O5 S 234.0075@0.7489259 0.7489259 234.0075 2,3-Didehydrogibberellin A9 C11866 215.0507@0.73821837 0.73821837 215.0507 C11 H16 N2 O5 S4 981.6892@0.7488755 0.7488755 981.6892 245.0913@0.7440165 0.7440165 245.0913 370.1768@0.7617067 0.7617067 370.1768 OSTHOL C09280 282.1263@0.7475738 0.7475738 282.1263 142.9152@0.7603386 0.7603386 142.9152 C5 H5 N3 C7 H8 O4 S C12 H21 N7 O S4 437.0786@0.73963076 0.73963076 437.0786 174.1086@0.75274247 0.75274247 174.1086 4-Hydroxybenzenesulfonic acid C12 H18 N2 O5 S4 Phenol C00146 58.9833@0.7575888 0.7575888 58.9833 434.069@0.76238483 0.76238483 434.069 60.9789@0.75749546 0.75749546 60.9789 C18 H19 N O3 S3 C13 H23 N7 O S4 C6 H11 N3 O S4 356.1629@0.75807714 0.75807714 356.1629 228.8718@0.7578021 0.7578021 228.8718 Benzyl alcohol Demethylclomipramine 299.1413@0.759902 0.759902 299.1413 214.0335@0.7488931 0.7488931 214.0335 80.9647@0.76109535 0.76109535 80.9647 456.0507@0.76163775 0.76163775 456.0507 288.8421@0.7583983 0.7583983 288.8421 244.0406@0.7510897 0.7510897 244.0406 200.8877@0.7597751 0.7597751 200.8877 C10 H14 O5 S 109.0484@0.78575873 0.78575873 109.0484 979.9844@0.7623723 0.7623723 979.9844 C3 H4 Cl3 N O2 S3 82.9618@0.76509243 0.76509243 82.9618 479.1259@0.7661798 0.7661798 479.1259 100.9326@0.7690337 0.7690337 100.9326 158.9078@0.765726 0.765726 158.9078 166.0986@0.7700356 0.7700356 166.0986 386.1327@0.72537345 0.72537345 386.1327 879.9874@0.7673454 0.7673454 879.9874 C5 H16 Cl N5 O3 342.1481@0.77054346 0.77054346 342.1481 Asp Pro C5 H4 N2 O S5 C6 H2 Cl2 N4 O3 S 179.8869@0.7716453 0.7716453 179.8869 C10 H23 N O6 S Bifemelane (M4) 230.8673@0.7592863 0.7592863 230.8673 262.0255@0.7825846 0.7825846 262.0255 181.885@0.78932697 0.78932697 181.885 981.7663@0.76838595 0.76838595 981.7663 81.9723@0.77986336 0.77986336 81.9723 252.02@0.7790352 0.7790352 252.02 980.6358@0.7699014 0.7699014 980.6358 423.0086@0.7899352 0.7899352 423.0086 222.0124@0.77278197 0.77278197 222.0124 C21 H22 N2 O3 S3 C9 H9 N O4 S 4-Hydroxybenzyl cyanide C19 H15 N O3 S3 Indoxylsulfuric acid 215.0092@0.78886896 0.78886896 215.0092 328.1378@0.78926 0.78926 328.1378 O-Desmethylnaproxen C10 H19 N3 S C11 H20 N6 O5 S 188.0142@0.82521963 0.82521963 188.0142 KINETIN C08272 C22 H12 N2 O3 S3 C22 H21 N3 O3 S3 981.4725@0.7690524 0.7690524 981.4725 228.074@0.7691698 0.7691698 228.074 p-Hydroxyfelbamate 322.2166@0.8004101 0.8004101 322.2166 5C-aglycone ZAPRINAST 338.2087@0.8026632 0.8026632 338.2087 C8 H12 Cl N3 O 207.8612@0.79081845 0.79081845 207.8612 Sodium tetradecyl sulfate 280.169@0.8097687 0.8097687 280.169 246.0579@0.7724902 0.7724902 246.0579 2-Naphthaleneacetic acid, 6-hydroxy- 310.1789@0.8116326 0.8116326 310.1789 C3 H Cl3 N2 S3 174.9953@0.8233504 0.8233504 174.9953 PRISTIMEROL PEUCEDANIN 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pentanoic acid (Gemfibrozil M1) 257.0927@0.81263196 0.81263196 257.0927 492.1457@0.8146519 0.8146519 492.1457 388.0025@0.8127036 0.8127036 388.0025 106.9672@0.8040489 0.8040489 106.9672 243.0204@0.8222748 0.8222748 243.0204 83.9618@0.8182533 0.8182533 83.9618 (6RS,24R)-24,25-dihydroxyvitamin D3 6,19-sulfur dioxide adduct / (6RS,24R)-24,25-dihydroxycholecalci 352.1678@0.7886157 0.7886157 352.1678 254.0895@0.8112 0.8112 254.0895 492.2859@0.9706484 0.9706484 492.2859 95.0371@0.82862926 0.82862926 95.0371 231.0187@0.8014948 0.8014948 231.0187 382.2298@0.83797073 0.83797073 382.2298 Purine C00465 354.205@0.83673894 0.83673894 354.205 344.0917@0.83185065 0.83185065 344.0917 281.1307@0.83345145 0.83345145 281.1307 C6 H17 Cl N4 O2 S C4 H16 N4 482.298@0.8322446 0.8322446 482.298 243.0693@0.8350604 0.8350604 243.0693 463.9689@0.8323595 0.8323595 463.9689 Imidazolone C06195 306.0397@0.82636744 0.82636744 306.0397 174.9938@0.8449807 0.8449807 174.9938 867.0098@0.7723278 0.7723278 867.0098 C17 H8 O11 S 706.573@0.83153105 0.83153105 706.573 352.1722@0.83588886 0.83588886 352.1722 386.2058@0.8843691 0.8843691 386.2058 189.0127@0.86570865 0.86570865 189.0127 C14 H6 O15 358.1079@0.8436321 0.8436321 358.1079 219.9954@0.8061563 0.8061563 219.9954 2,3-Dihydroxybenzoic acid C00196 113.9927@0.826346 0.826346 113.9927 534.0149@0.8396973 0.8396973 534.0149 C3 H2 O2 C23 H48 N2 O3 S3 C15 H14 O3 S4 Pyrocatechol - 0.8337931 C00090 Pregnenolone sulfate C31 H35 N O4 S3 634.3183@0.84783405 0.84783405 634.3183 Ala Tyr Lys C9 H13 N5 O S 434.1573@0.85345846 0.85345846 434.1573 C36 H29 Cl N2 S 17a-Ethynylestradiol 2-glucuronide C22 H20 N8 O19 C22 H24 N6 S2 C34 H73 N11 O4 259.015@0.8541634 0.8541634 259.015 543.1567@0.85306853 0.85306853 543.1567 764.3577@0.8570923 0.8570923 764.3577 649.5859@0.8528891 0.8528891 649.5859 448.1218@0.8534135 0.8534135 448.1218 136.0115@0.85942346 0.85942346 136.0115 232.0632@0.8436349 0.8436349 232.0632 C8 H7 N O5 S C17 H26 Cl N7 O8 S2 846.3303@0.8585138 0.8585138 846.3303 557.1722@0.85958076 0.85958076 557.1722 C3 H4 N2 O2 S Sulfate C00059 78.9729@0.86210215 0.86210215 78.9729 C4 H5 N O 376.1952@0.9612897 0.9612897 376.1952 378.2044@0.8566106 0.8566106 378.2044 C6 H9 Cl O3 S 368.9729@0.859 0.859 368.9729 468.0943@0.8645592 0.8645592 468.0943 737.0396@0.86 0.86 737.0396 758.3096@0.8624461 0.8624461 758.3096 C4 H5 N O4 S 736.945@0.8617285 0.8617285 736.945 737.9786@0.862 0.862 737.9786 85.998@0.865493 0.865493 85.998 Testosterone sulfate - 0.864816 C00535 80.9647@0.85057044 0.85057044 80.9647 737.8863@0.867 0.867 737.8863 C13 H22 N6 O2 S3 368.3193@0.8731142 0.8731142 368.3193 C19 H24 Cl N5 O6 848.3452@0.8819385 0.8819385 848.3452 739.9977@0.88 0.88 739.9977 582.1573@0.8837149 0.8837149 582.1573 246.0463@0.76369995 0.76369995 246.0463 C10 H10 N2 O11 370.8536@0.89552164 0.89552164 370.8536 766.3731@0.8817043 0.8817043 766.3731 760.3219@0.88831973 0.88831973 760.3219 738.9532@0.880248 0.880248 738.9532 370.7838@0.887 0.887 370.7838 788.3538@0.8838536 0.8838536 788.3538 780.3512@0.8935918 0.8935918 780.3512 2-Oxo-3-hydroxy-4-phosphobutanoate C06054 C9 H11 Cl N2 dihydroxyacetone phosphate (DHAP) C00111 Pregnanolone sulfate C43 H56 Cl2 O6 584.1708@0.89100224 0.89100224 584.1708 171.1109@0.88938135 0.88938135 171.1109 C17 H6 O13 S 740.8498@0.893 0.893 740.8498 371.4163@0.89495325 0.89495325 371.4163 796.3949@0.8948157 0.8948157 796.3949 63.0628@0.8927629 0.8927629 63.0628 740.6834@0.8939717 0.8939717 740.6834 62.9961@0.88651735 0.88651735 62.9961 370.9253@0.89901423 0.89901423 370.9253 740.9893@0.898 0.898 740.9893 5beta-Androstan-3alpha-ol-17-one sulfate 382.1513@0.89540416 0.89540416 382.1513 C18 H34 Cl2 N2 O4 368.8395@0.8792836 0.8792836 368.8395 762.3384@0.9007769 0.9007769 762.3384 C13 H2 N2 S4 196.9131@0.8925252 0.8925252 196.9131 490.2219@0.90387535 0.90387535 490.2219 Sulfolithocholic acid 366.149@0.9045003 0.9045003 366.149 371.8844@0.89785945 0.89785945 371.8844 C21 H25 N7 O S2 C3 H Cl2 N3 O4 S 785.4025@0.9036814 0.9036814 785.4025 C8 H7 N7 O2 116.9278@0.89835715 0.89835715 116.9278 C10 H3 Cl N2 O2 (3-Methoxy-4-hydroxyphenyl)ethylene glycol sulfate 752.3219@0.9115054 0.9115054 752.3219 306.0399@0.9076877 0.9076877 306.0399 470.1061@0.90750176 0.90750176 470.1061 402.2189@0.94856846 0.94856846 402.2189 754.3365@0.91537946 0.91537946 754.3365 C10 H9 Cl N4 O10 S2 512.2782@0.91523147 0.91523147 512.2782 368.1644@0.9385771 0.9385771 368.1644 552.3073@0.934499 0.934499 552.3073 776.3206@0.91855884 0.91855884 776.3206 19-hydroxy-17-oxoandrost-5-en-3-beta-yl sulfate C4 H Cl N2 469.1352@0.91911906 0.91911906 469.1352 482.163@0.96460474 0.96460474 482.163 188.0135@0.960541 0.960541 188.0135 818.3012@0.9234295 0.9234295 818.3012 983.9951@0.90531045 0.90531045 983.9951 Galalpha1-3Galbeta1-4[Fucalpha1-3]GlcNAcbeta-Sp 821.3181@0.9326021 0.9326021 821.3181 834.2958@0.9263761 0.9263761 834.2958 C4 H7 Cl N2 O3 S2 884.0@0.91820556 0.91820556 884 756.3492@0.9329251 0.9329251 756.3492 135.9012@0.9178311 0.9178311 135.9012 420.1416@0.9293492 0.9293492 420.1416 421.149@0.9316647 0.9316647 421.149 900.774@0.9334822 0.9334822 900.774 374.1935@0.97934383 0.97934383 374.1935 C33 H71 N11 O4 979.9804@0.9305985 0.9305985 979.9804 686.6859@0.93417495 0.93417495 686.6859 C22 H14 N12 O15 635.2256@0.93309 0.93309 635.2256 C22 H25 Cl N2 923.2947@0.93590075 0.93590075 923.2947 C11 H23 N5 C7 H4 O3 900.2722@0.93376255 0.93376255 900.2722 225.245@0.9345694 0.9345694 225.245 C8 H11 N5 O S 7-Hydroxyfluphenazine glucuronide 99.9631@0.95738775 0.95738775 99.9631 922.7949@0.9348222 0.9348222 922.7949 675.7065@0.934562 0.934562 675.7065 Sulfate - 0.9362061 C00059 80.9647@0.9356482 0.9356482 80.9647 C3 H2 O2 - 0.8827047 C12 H8 O2 S2 Cys Tyr Met 472.1306@0.9420556 0.9420556 472.1306 Canrenone 686.1875@0.936844 0.936844 686.1875 C12 H8 O S2 C38 H69 N13 Asp Gly Gly 2,3-Dihydroxybenzoic acid - 0.93983877 C00196 101.9405@0.8888247 0.8888247 101.9405 Isoacitretin Pyrocatechol - 0.9244228 C00090 C10 H12 N2 O5 770.3471@0.9357019 0.9357019 770.3471 Saccharin C12284 184.9992@0.95110744 0.95110744 184.9992 C3 H8 O4 S 113.9926@0.9435791 0.9435791 113.9926 16-phenyl-tetranor-PGE2 C3 H4 N2 O2 S - 0.9566011 Lys Cys His 864.3398@0.9584918 0.9584918 864.3398 2-Hydroxyethinylestradiol C12 H11 N O4 C4 H16 N4 - 0.958786 782.3684@0.9411438 0.9411438 782.3684 784.3823@0.9502697 0.9502697 784.3823 Purine - 0.95897514 C00465 C8 H10 N2 S2 224.0057@0.95974326 0.95974326 224.0057 Imidazolone - 0.9515435 C06195 798.3634@0.9597786 0.9597786 798.3634 111.9829@0.9533916 0.9533916 111.9829 188.0137@0.96892256 0.96892256 188.0137 373.1988@0.9598488 0.9598488 373.1988 C16 H26 O3 S 188.9481@0.96478117 0.96478117 188.9481 Met His Lys 472.1186@0.95039356 0.95039356 472.1186 2,4-DINITROPHENOL 283.9986@0.9763062 0.9763062 283.9986 ANGOLENSIC ACID, METHYL ESTER C7 H6 O6 S C17 H30 Cl2 N6 O4 S2 375.8737@0.99353707 0.99353707 375.8737 234.0719@0.9892053 0.9892053 234.0719 150.0167@1.0121161 1.0121161 150.0167 867.0107@1.003122 1.003122 867.0107 767.0166@1.0123985 1.0123985 767.0166 865.4368@0.9915182 0.9915182 865.4368 879.4349@0.995634 0.995634 879.4349 468.1508@0.9899588 0.9899588 468.1508 101.9405@0.9914858 0.9914858 101.9405 178.8764@0.9970089 0.9970089 178.8764 Fumaric acid C00122 158.0577@1.0035703 1.0035703 158.0577 198.0294@0.98442775 0.98442775 198.0294 823.3742@1.0051274 1.0051274 823.3742 Acrylic acid Embelin C30 H46 Cl2 O15 C37 H47 N3 S Diacetyl C00741 Glutaconic acid C02214 Benzoic acid C00180 205.9539@1.0178069 1.0178069 205.9539 181.8417@1.0053389 1.0053389 181.8417 6-Methylmercaptopurine Benzene C01407 C20 H9 Cl O 618.397@1.0155647 1.0155647 618.397 342.2146@1.0048751 1.0048751 342.2146 2,3-Dihydroxybenzoic acid - 1.0236459 C00196 276.8545@1.0155165 1.0155165 276.8545 224.0345@1.0284133 1.0284133 224.0345 3,16-DIDEOXYMEXICANOLIDE-3alpha-DIOL C14 H21 N O3 348.1653@1.0180522 1.0180522 348.1653 110.0364@1.0002966 1.0002966 110.0364 C38 H42 N4 O8 (22R)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a,24b-dihomo-20-epivitamin D3 / (22R)-1alpha,22,2 C7 H8 S2 590.3805@1.024378 1.024378 590.3805 533.903@1.0161386 1.0161386 533.903 113.9927@1.0197687 1.0197687 113.9927 635.3981@1.0227548 1.0227548 635.3981 353.183@1.0254805 1.0254805 353.183 488.2925@1.1263036 1.1263036 488.2925 81.9247@1.0215039 1.0215039 81.9247 339.1683@1.0212818 1.0212818 339.1683 584.3095@1.0238788 1.0238788 584.3095 919.5572@1.0225843 1.0225843 919.5572 C21 H16 N2 O5 79.9265@1.0134785 1.0134785 79.9265 918.5489@1.0250648 1.0250648 918.5489 614.3682@1.0280626 1.0280626 614.3682 C3 H2 O2 - 1.0244232 588.3541@1.0256784 1.0256784 588.3541 643.4071@1.0255675 1.0255675 643.4071 C31 H61 Cl N8 S2 440.1251@1.0655395 1.0655395 440.1251 C34 H64 Cl2 O4 S 916.5332@1.0270336 1.0270336 916.5332 Sulfaphenazole D01954 C3 H8 O S 537.3147@1.0252352 1.0252352 537.3147 C30 H61 Cl3 N4 O3 302.082@1.0227375 1.0227375 302.082 613.358@1.0276182 1.0276182 613.358 Procarbazine C07402 598.3335@1.0351948 1.0351948 598.3335 488.0832@1.0280774 1.0280774 488.0832 607.3699@1.027 1.027 607.3699 580.3218@1.0333494 1.0333494 580.3218 586.3335@1.0272549 1.0272549 586.3335 563.3214@1.0268521 1.0268521 563.3214 445.0938@1.0705558 1.0705558 445.0938 610.3569@1.0294956 1.0294956 610.3569 562.3122@1.0381087 1.0381087 562.3122 508.4262@1.0318469 1.0318469 508.4262 C30 H56 Cl2 O4 S 438.3656@1.0267406 1.0267406 438.3656 Gemfibrozil C32 H54 Cl2 N8 O Acamprosate C32 H63 Cl O11 540.2774@1.0365084 1.0365084 540.2774 C41 H37 N O S 900.9285@1.0301287 1.0301287 900.9285 578.9399@1.0291028 1.0291028 578.9399 6alpha-METHYLPREDNISOLONE ACETATE 561.315@1.029242 1.029242 561.315 OLEANDRIN C35 H56 Cl N7 O S 608.3516@1.0294788 1.0294788 608.3516 310.2845@1.0313532 1.0313532 310.2845 C10 H8 O3 S 580.9406@1.032 1.032 580.9406 772.3514@1.0330935 1.0330935 772.3514 652.3774@1.0352007 1.0352007 652.3774 C32 H57 Cl O6 S 576.9378@1.0303254 1.0303254 576.9378 530.2845@1.0326985 1.0326985 530.2845 516.2711@1.0375527 1.0375527 516.2711 565.4947@1.0324521 1.0324521 565.4947 546.2833@1.0492254 1.0492254 546.2833 541.274@1.0334946 1.0334946 541.274 KHAYASIN C27 H48 Cl2 O4 628.3626@1.037857 1.037857 628.3626 596.3231@1.0372268 1.0372268 596.3231 438.1469@1.0357828 1.0357828 438.1469 332.2677@1.0531869 1.0531869 332.2677 902.9333@1.033628 1.033628 902.9333 680.4311@1.035 1.035 680.4311 Stearic acid C01530 C17 H32 Cl2 N2 O3 490.2601@1.0353756 1.0353756 490.2601 300.2346@1.0401204 1.0401204 300.2346 4,7,10,13,16-docosapentaenoic acid 482.39@1.0338155 1.0338155 482.39 C16 H32 N6 562.4841@1.0350044 1.0350044 562.4841 82.1101@1.0335395 1.0335395 82.1101 C17 H25 Cl N2 O C16 H30 N6 398.2113@0.9301413 0.9301413 398.2113 626.3534@1.0387264 1.0387264 626.3534 512.2542@1.0401448 1.0401448 512.2542 553.2971@1.0365043 1.0365043 553.2971 532.4355@1.0398164 1.0398164 532.4355 265.8435@1.0409002 1.0409002 265.8435 5-octadecylenic acid 3,9,15-Docosatriynoic acid 507.4259@1.0389143 1.0389143 507.4259 C13 H22 Cl N9 O 296.1306@1.0395075 1.0395075 296.1306 4Z,7Z,10Z,13Z-eicosatetraenoic acid 698.386@1.0350121 1.0350121 698.386 561.4793@1.0390731 1.0390731 561.4793 442.1556@1.0564218 1.0564218 442.1556 481.3836@1.0384594 1.0384594 481.3836 C16 H46 Cl N19 O2 S C27 H59 Cl N10 Lys Cys His - 1.0354904 648.4029@1.047901 1.047901 648.4029 500.2479@1.0404623 1.0404623 500.2479 968.4007@1.0245535 1.0245535 968.4007 674.4054@1.0447829 1.0447829 674.4054 238.1902@1.0491168 1.0491168 238.1902 504.4121@1.0409461 1.0409461 504.4121 178.8621@1.0379548 1.0379548 178.8621 559.7719@1.041 1.041 559.7719 574.9283@1.0323046 1.0323046 574.9283 523.2999@1.0427096 1.0427096 523.2999 376.1908@1.0487719 1.0487719 376.1908 518.267@1.0431097 1.0431097 518.267 C13 H30 N6 S 264.0659@1.0445428 1.0445428 264.0659 13E,17-octadecadienoic acid C26 H50 N12 970.4353@1.0409958 1.0409958 970.4353 C18 H28 O5 S Asn Thr Phe 268.2376@1.0414006 1.0414006 268.2376 C37 H58 Cl2 N6 O2 528.2717@1.0335463 1.0335463 528.2717 402.2091@1.0870279 1.0870279 402.2091 550.3037@1.0462395 1.0462395 550.3037 354.1634@1.0460348 1.0460348 354.1634 9,12,14-octadecatrienoic acid C22 H46 N4 S 378.1629@1.0766242 1.0766242 378.1629 C27 H55 Cl N4 O2 2-propyl-tridecanoic acid C30 H57 Cl3 N2 O S 396.3207@1.0422851 1.0422851 396.3207 C21 H44 N6 O2 276.2052@1.0483143 1.0483143 276.2052 C31 H53 Cl O 670.3777@1.0457041 1.0457041 670.3777 572.3008@1.0443212 1.0443212 572.3008 583.4998@1.0432242 1.0432242 583.4998 184.0213@1.0782663 1.0782663 184.0213 650.401@1.046923 1.046923 650.401 498.3873@1.0536661 1.0536661 498.3873 384.1627@1.0494343 1.0494343 384.1627 225.068@1.0779307 1.0779307 225.068 550.452@1.047853 1.047853 550.452 C19 H32 O3 S 549.2989@1.046216 1.046216 549.2989 C16 H42 N8 O4 408.1685@1.0396287 1.0396287 408.1685 578.787@1.048 1.048 578.787 7-palmitoleic acid 992.4169@1.0467887 1.0467887 992.4169 528.407@1.0543367 1.0543367 528.407 286.1305@1.0492097 1.0492097 286.1305 198.9998@1.0355334 1.0355334 198.9998 662.4389@1.0590923 1.0590923 662.4389 C17 H19 Cl N6 S C21 H53 Cl N10 O C25 H50 N2 O S C20 H44 N2 O6 577.9343@1.049 1.049 577.9343 C19 H47 Cl N10 524.2685@1.045144 1.045144 524.2685 Testosterone sulfate - 1.0488886 C00535 428.3472@1.049538 1.049538 428.3472 C28 H44 N2 O 527.2669@1.0481986 1.0481986 527.2669 1-(9Z-hexadecenoyl)-2-(9Z,12Z-heptadecadienoyl)-sn-glycerol 578.4856@1.052916 1.052916 578.4856 ESTRONE HEMISUCCINATE C27 H54 Cl2 N10 S 500.3752@1.0494826 1.0494826 500.3752 C17 H28 O3 S Teasterone C22 H40 N12 542.2732@1.0460743 1.0460743 542.2732 C10 H9 Cl N2 O2 523.817@1.0536138 1.0536138 523.817 346.2125@1.0604893 1.0604893 346.2125 572.4404@1.0536681 1.0536681 572.4404 597.9793@1.0521145 1.0521145 597.9793 981.6566@1.0581725 1.0581725 981.6566 571.299@1.0511136 1.0511136 571.299 C7 H8 O4 S - 1.0562357 266.1605@1.0753512 1.0753512 266.1605 522.6856@1.054 1.054 522.6856 Bilirubin C00486 C21 H47 Cl N4 O2 C19 H40 N6 O2 448.9139@1.0551132 1.0551132 448.9139 446.5961@1.0560021 1.0560021 446.5961 976.6321@1.0582178 1.0582178 976.6321 C31 H63 Cl N4 O3 448.7111@1.056 1.056 448.7111 548.4368@1.0562551 1.0562551 548.4368 566.3069@1.0747417 1.0747417 566.3069 C9 H20 O S3 598.9061@1.056 1.056 598.9061 447.7893@1.056 1.056 447.7893 522.8146@1.056 1.056 522.8146 C8 H18 O3 S Sulfate - 1.053629 C00059 141.9948@1.0564169 1.0564169 141.9948 4,8-dimethyl-dodecanoic acid 596.0751@1.0669084 1.0669084 596.0751 597.1425@1.067357 1.067357 597.1425 316.221@1.0908343 1.0908343 316.221 C32 H63 Cl N8 1alpha,18,25-trihydroxyvitamin D_3 / 1alpha,18,25-trihydroxycholecalciferol 1alpha,25-dihydroxy-11beta-methoxyvitamin D3 / 1alpha,25-dihydroxy-11beta-methoxycholecalciferol 597.0062@1.0579334 1.0579334 597.0062 C14 H N S2 546.4203@1.0578921 1.0578921 546.4203 523.4216@1.060803 1.060803 523.4216 C16 H26 O3 S - 1.061936 598.0393@1.0580268 1.0580268 598.0393 619.4642@1.0570979 1.0570979 619.4642 499.3748@1.0558345 1.0558345 499.3748 504.9691@1.0512382 1.0512382 504.9691 455.3642@1.0598654 1.0598654 455.3642 C21 H51 Cl N10 O 964.655@1.0581899 1.0581899 964.655 541.0151@1.059 1.059 541.0151 C36 H52 N2 O2 640.5461@1.0602757 1.0602757 640.5461 438.232@1.058181 1.058181 438.232 446.8237@1.06 1.06 446.8237 524.4279@1.0618368 1.0618368 524.4279 C40 H61 N O 554.423@1.066843 1.066843 554.423 283.9981@1.0426852 1.0426852 283.9981 594.7725@1.0610638 1.0610638 594.7725 C32 H65 Cl N6 O S 458.3179@1.064811 1.064811 458.3179 144.9564@1.0670311 1.0670311 144.9564 C19 H17 Cl3 N4 O3 528.9733@1.0381125 1.0381125 528.9733 142.9429@1.063114 1.063114 142.9429 320.9776@1.0624263 1.0624263 320.9776 593.8433@1.0588756 1.0588756 593.8433 318.9811@1.0622065 1.0622065 318.9811 506.9743@1.0486312 1.0486312 506.9743 C22 H11 Cl2 N3 O9 2-Hydroxyimipramine glucuronide 62.9961@1.0213473 1.0213473 62.9961 584.4652@1.0524311 1.0524311 584.4652 C32 H52 S 592.9811@1.0638262 1.0638262 592.9811 C22 H41 Cl O 80.9648@1.0608411 1.0608411 80.9648 6alpha-Hydroxycastasterone 232.0055@1.0476652 1.0476652 232.0055 436.3493@1.047969 1.047969 436.3493 (5E,10E)-19-(3-carboxylpropyl)vitamin D3 / (5E,10E)-19-(3-carboxylpropyl)cholecalciferol sodium chlorovulone III 590.4519@1.0650175 1.0650175 590.4519 592.4673@1.0667499 1.0667499 592.4673 3beta,7beta-Dihydroxy-5beta-cholestan-26-oic acid 361.1837@1.0646075 1.0646075 361.1837 C18 H38 N6 O2 C28 H56 N6 O4 6-Hydroxynicotinic acid C01020 C10 H22 N6 362.175@1.0467631 1.0467631 362.175 474.6863@1.0571175 1.0571175 474.6863 (24R)-1alpha,24,25-trihydroxyvitamin D2 / (24R)-1alpha,24,25-trihydroxyergocalciferol 456.3576@1.0705832 1.0705832 456.3576 C25 H53 Cl N4 O3 646.4212@1.0588007 1.0588007 646.4212 446.2045@1.0621973 1.0621973 446.2045 983.994@1.0443022 1.0443022 983.994 126.0314@1.0629789 1.0629789 126.0314 586.4209@1.0711912 1.0711912 586.4209 N- (2-AMINOETHYL)-4-CHLOROBENZAMIDE (RO-16-6491) 936.6649@1.0739665 1.0739665 936.6649 Trihydroxycoprostanoic acid C18 H30 O3 S 7-hydroxy Tetranor Iloprost 920.666@1.0671499 1.0671499 920.666 C16 H40 N14 O2 564.4368@1.0745287 1.0745287 564.4368 239.0545@1.0689182 1.0689182 239.0545 262.0563@1.0705918 1.0705918 262.0563 468.9328@1.069 1.069 468.9328 430.1674@1.0866784 1.0866784 430.1674 3beta,4beta-Dihydroxy-5beta-cholan-24-oic Acid 914.6398@1.0685644 1.0685644 914.6398 632.4394@1.076658 1.076658 632.4394 Quassin C08778 540.8554@1.071 1.071 540.8554 664.4532@1.0737749 1.0737749 664.4532 906.654@1.0694108 1.0694108 906.654 C26 H44 O S 561.2679@1.0665894 1.0665894 561.2679 13S-hydroxy-9E,11Z-octadecadienoic acid C21 H38 N2 O S 413.326@1.0792749 1.0792749 413.326 465.0343@1.0669991 1.0669991 465.0343 394.0544@1.0741012 1.0741012 394.0544 224.1755@1.0681192 1.0681192 224.1755 236.1452@1.0763532 1.0763532 236.1452 628.419@1.0773553 1.0773553 628.419 153.0204@1.073 1.073 153.0204 630.4253@1.075951 1.075951 630.4253 C22 H53 N21 348.2933@1.076097 1.076097 348.2933 25-Hydroxy[26,27-methyl]vitamin D3 3beta-(1,2-epoxypropyl)ether 461.0242@1.0631065 1.0631065 461.0242 C21 H11 Cl C25 H51 Cl N4 O3 430.2887@1.0657855 1.0657855 430.2887 C36 H69 Cl3 541.0661@1.0722742 1.0722742 541.0661 592.8725@1.063987 1.063987 592.8725 604.4162@1.0803491 1.0803491 604.4162 483.0278@1.075 1.075 483.0278 402.3374@1.0742377 1.0742377 402.3374 652.9924@1.0747375 1.0747375 652.9924 442.0855@1.076 1.076 442.0855 414.3223@1.080337 1.080337 414.3223 615.4919@1.0766013 1.0766013 615.4919 470.2054@1.0755602 1.0755602 470.2054 378.2737@1.0853252 1.0853252 378.2737 C38 H65 Cl N4 788.5427@1.0811521 1.0811521 788.5427 860.5969@1.080924 1.080924 860.5969 618.3459@1.0754571 1.0754571 618.3459 C29 H57 N O S3 609.043@1.0732436 1.0732436 609.043 443.3633@1.0854472 1.0854472 443.3633 508.3736@1.0921805 1.0921805 508.3736 834.5807@1.0882049 1.0882049 834.5807 C27 H60 Cl2 N6 1alpha,25-dihydroxy-2beta-butoxyvitamin D3 / 1alpha,25-dihydroxy-2beta-butoxycholecalciferol 138.0006@1.0813134 1.0813134 138.0006 924.6148@1.0828116 1.0828116 924.6148 12beta-Hydroxy-3-oxo-5beta-cholan-24-oic Acid C34 H56 O S 611.0438@1.081 1.081 611.0438 538.7045@1.0835804 1.0835804 538.7045 638.4578@1.085733 1.085733 638.4578 143.9501@1.0751702 1.0751702 143.9501 C35 H70 Cl2 O4 C5 H3 N3 O2 S3 C13 H22 O4 642.4519@1.0849464 1.0849464 642.4519 583.4562@1.0792804 1.0792804 583.4562 9-lauroleic acid 616.335@1.0706801 1.0706801 616.335 162.1386@1.0820974 1.0820974 162.1386 C12 H35 Cl N10 744.5359@1.0838013 1.0838013 744.5359 374.3092@1.084 1.084 374.3092 134.9989@1.0824943 1.0824943 134.9989 415.0649@1.0747153 1.0747153 415.0649 398.3088@1.089782 1.089782 398.3088 C3 H4 Cl3 N C8 H20 N6 O C4 H6 N6 O S 439.0726@1.0828638 1.0828638 439.0726 641.4662@1.085 1.085 641.4662 C27 H57 Cl N4 O4 C15 H15 N9 O2 S2 9(S)-HODE-d4 C34 H54 O S C22 H22 Cl N7 O7 S 340.243@1.0868541 1.0868541 340.243 581.0138@1.0833396 1.0833396 581.0138 852.5996@1.1033206 1.1033206 852.5996 C20 H46 N12 O2 585.4171@1.0789837 1.0789837 585.4171 878.625@1.0876675 1.0876675 878.625 316.1074@1.086798 1.086798 316.1074 C12 H32 N12 O2 C25 H50 Cl2 N10 S 802.5523@1.088102 1.088102 802.5523 551.4043@1.0934964 1.0934964 551.4043 832.5744@1.0910996 1.0910996 832.5744 26,27-diethyl-1alpha,25-dihydroxy-20,21-methano-23-oxavitamin D3 / 26,27-diethyl-1alpha,25-dihydroxy 537.0659@1.0850604 1.0850604 537.0659 C19 H16 Cl N7 O2 S C3 H5 Cl O3 S2 C17 H34 N4 O3 494.1212@1.0879734 1.0879734 494.1212 864.6059@1.0877792 1.0877792 864.6059 490.2221@1.0875809 1.0875809 490.2221 798.5702@1.0929343 1.0929343 798.5702 694.4441@1.0861204 1.0861204 694.4441 C12 H33 Cl N10 776.5379@1.0880848 1.0880848 776.5379 540.0566@1.0843126 1.0843126 540.0566 690.4197@1.0827769 1.0827769 690.4197 806.5505@1.0912143 1.0912143 806.5505 617.4064@1.1083279 1.1083279 617.4064 443.089@1.0711821 1.0711821 443.089 523.1438@1.0847738 1.0847738 523.1438 622.4043@1.0965176 1.0965176 622.4043 770.5392@1.1008915 1.1008915 770.5392 C14 H36 N14 C24 H28 Cl3 N7 535.0604@1.0863562 1.0863562 535.0604 Benzoic acid - 1.0892141 C00180 444.1793@1.0249451 1.0249451 444.1793 C26 H32 Cl N O4 S2 562.4224@1.0847335 1.0847335 562.4224 552.4038@1.09523 1.09523 552.4038 C15 H41 Cl N10 O Leu Glu Gln 408.2878@1.0996749 1.0996749 408.2878 498.3772@1.0638012 1.0638012 498.3772 603.3971@1.0872544 1.0872544 603.3971 495.1135@1.0910648 1.0910648 495.1135 402.2507@1.0877028 1.0877028 402.2507 11-deoxy-16,16-dimethyl-PGE2 184.0275@1.0914756 1.0914756 184.0275 650.4402@1.0883589 1.0883589 650.4402 580.4464@1.0970792 1.0970792 580.4464 560.4298@1.0903437 1.0903437 560.4298 850.5941@1.0936381 1.0936381 850.5941 491.1013@1.0931906 1.0931906 491.1013 C10 H4 O3 640.4499@1.0921224 1.0921224 640.4499 C19 H49 Cl N10 O2 452.2102@1.0935297 1.0935297 452.2102 792.5433@1.0919439 1.0919439 792.5433 836.581@1.0951086 1.0951086 836.581 780.538@1.0974865 1.0974865 780.538 222.9622@1.0928248 1.0928248 222.9622 (24R)-1alpha,24,25,26-tetrahydroxyvitamin D2 / (24R)-1alpha,24,25,26-tetrahydroxyergocalciferol C19 H39 Cl O S C12 H32 N8 O2 C16 H30 N6 O2 224.037@1.0843706 1.0843706 224.037 C8 H8 O2 C14 H30 N6 O2 573.363@1.1100732 1.1100732 573.363 846.5748@1.0943722 1.0943722 846.5748 564.4338@1.0924747 1.0924747 564.4338 434.3222@1.1289877 1.1289877 434.3222 392.1557@1.0970374 1.0970374 392.1557 808.5549@1.1013262 1.1013262 808.5549 561.4178@1.0926178 1.0926178 561.4178 374.1104@1.116328 1.116328 374.1104 D-Urobilinogen C05791 C18 H38 N2 O4 298.2471@1.0853744 1.0853744 298.2471 796.5439@1.1003608 1.1003608 796.5439 824.5702@1.0970542 1.0970542 824.5702 C4 H3 N3 312.2257@1.100354 1.100354 312.2257 P-Hydroxydesmethylgliquidone 242.0347@1.0989953 1.0989953 242.0347 654.4347@1.0974382 1.0974382 654.4347 C14 H32 N2 O6 C23 H46 Cl2 N10 S 820.5633@1.0994996 1.0994996 820.5633 1-Fluoro-25-hydroxy-16-ene-23-yne-26,27-hexadeuterovitamin-D3 161.8487@1.099195 1.099195 161.8487 466.3628@1.0993897 1.0993897 466.3628 C29 H53 Cl O2 Hexadecanedioic acid C08260 Procarbazine - 1.1042323 C07402 C27 H51 Cl O3 499.3627@1.0981168 1.0981168 499.3627 C19 H47 Cl N10 O2 C16 H16 N2 O3 C14 H26 N6 O2 C15 H32 N2 S Embelin - 1.1058253 C11 H29 Cl N10 1,3-DIDEACETYLKHIVORIN 362.2277@1.1043531 1.1043531 362.2277 374.2253@1.1039985 1.1039985 374.2253 KOBUSONE 348.2216@1.1007508 1.1007508 348.2216 4-(2-Hydroxy-3-isopropylaminoproxy)-benzyloxy acetic acid (+)-Bornane-2,5-dione C03037 199.0752@1.1167363 1.1167363 199.0752 237.1123@1.1049126 1.1049126 237.1123 529.3605@1.0938116 1.0938116 529.3605 550.3931@1.1093279 1.1093279 550.3931 450.182@1.1105462 1.1105462 450.182 443.3486@1.0949708 1.0949708 443.3486 C9 H8 N2 O3 282.2525@1.0995153 1.0995153 282.2525 358.1962@1.1076363 1.1076363 358.1962 C17 H32 N2 O5 S2 Trp Gln Gln 186.1242@1.1153173 1.1153173 186.1242 C14 H28 Cl2 C17 H7 Cl O C31 H59 Cl N4 S 589.4322@1.0918175 1.0918175 589.4322 540.4357@1.1073954 1.1073954 540.4357 C39 H50 Isoquinoline N-oxide 296.2293@1.1026424 1.1026424 296.2293 (22R)-1alpha,22,25-trihydroxy-24a,24b-dihomo-20-epivitamin D3 / (22R)-1alpha,22,25-trihydroxy-24a,24 503.3584@1.0921558 1.0921558 503.3584 145.1527@1.1084237 1.1084237 145.1527 628.4671@1.1107396 1.1107396 628.4671 C17 H24 N4 116.0493@1.1158586 1.1158586 116.0493 C15 H21 Cl N2 3-Indolepropionic acid 534.2595@1.1109238 1.1109238 534.2595 210.0888@1.1223053 1.1223053 210.0888 3beta,7beta-Dihydroxy-12-oxo-5beta-cholan-24-oic Acid 222.8498@1.1128901 1.1128901 222.8498 543.374@1.1103574 1.1103574 543.374 196.0039@1.1106714 1.1106714 196.0039 372.2364@1.1163397 1.1163397 372.2364 530.354@1.1074258 1.1074258 530.354 C16 H42 N10 O5 250.1588@1.1350461 1.1350461 250.1588 C12 H20 N12 292.1874@1.1180054 1.1180054 292.1874 470.3577@1.1253698 1.1253698 470.3577 C17 H35 N7 O2 S 13-Hydroxypergolide C15 H31 Cl N4 O2 C9 H25 Cl N10 220.0802@1.1199287 1.1199287 220.0802 599.3994@1.1109321 1.1109321 599.3994 557.4284@1.0947664 1.0947664 557.4284 C22 H24 N4 O 117.0572@1.114748 1.114748 117.0572 538.4203@1.1283072 1.1283072 538.4203 2-methyl-tridecanedioic acid C36 H45 N5 193.0734@1.1221546 1.1221546 193.0734 553.3762@1.1178457 1.1178457 553.3762 501.351@1.0798463 1.0798463 501.351 368.2015@1.1262616 1.1262616 368.2015 598.4511@1.1140262 1.1140262 598.4511 C19 H37 Cl O 419.0754@1.0748799 1.0748799 419.0754 322.2094@1.119588 1.119588 322.2094 270.1994@1.121713 1.121713 270.1994 502.3556@1.1073793 1.1073793 502.3556 578.4403@1.1079865 1.1079865 578.4403 C26 H48 N6 O4 525.3681@1.1219243 1.1219243 525.3681 504.3487@1.1090258 1.1090258 504.3487 389.2168@1.121 1.121 389.2168 C8 H5 N O3 490.0417@1.1232518 1.1232518 490.0417 Glu Glu Arg 488.0421@1.1274521 1.1274521 488.0421 576.4507@1.1119581 1.1119581 576.4507 306.1894@1.1236786 1.1236786 306.1894 C17 H43 Cl N8 O2 C22 H43 Cl O S 382.2629@1.1177562 1.1177562 382.2629 524.377@1.1221414 1.1221414 524.377 210.1576@1.1262134 1.1262134 210.1576 C5 H12 N6 O 545.3375@1.1202523 1.1202523 545.3375 339.2114@1.1103088 1.1103088 339.2114 452.3227@1.1259555 1.1259555 452.3227 C17 H22 N4 C27 H32 N2 O15 S 466.1153@1.1221936 1.1221936 466.1153 304.2208@1.125 1.125 304.2208 517.3446@1.1220074 1.1220074 517.3446 256.1668@1.129778 1.129778 256.1668 586.2786@1.081056 1.081056 586.2786 220.8521@1.1010952 1.1010952 220.8521 424.2987@1.1264837 1.1264837 424.2987 491.0584@1.05387 1.05387 491.0584 474.3067@1.1228143 1.1228143 474.3067 450.3192@1.124711 1.124711 450.3192 C15 H28 Cl2 794.5307@1.1173041 1.1173041 794.5307 606.4398@1.1084292 1.1084292 606.4398 395.2662@1.120906 1.120906 395.2662 520.3806@1.1272873 1.1272873 520.3806 C32 H64 N4 O S2 400.2923@1.1257651 1.1257651 400.2923 3-Methylindole C08313 C26 H51 Cl N8 O 80.9646@1.095902 1.095902 80.9646 634.3403@1.1178298 1.1178298 634.3403 244.1876@1.1318299 1.1318299 244.1876 303.0964@1.1300662 1.1300662 303.0964 320.2256@1.0733114 1.0733114 320.2256 552.4021@1.1194206 1.1194206 552.4021 C14 H22 O4 406.0998@1.1302208 1.1302208 406.0998 Quinaldic acid C06325 346.1903@1.130992 1.130992 346.1903 240.1656@1.1333774 1.1333774 240.1656 3E-undecenoic acid C31 H54 Cl2 230.1517@1.1352211 1.1352211 230.1517 542.3952@1.1356364 1.1356364 542.3952 278.2172@1.1008183 1.1008183 278.2172 266.1422@1.1388787 1.1388787 266.1422 561.2521@1.1123822 1.1123822 561.2521 242.1733@1.1343688 1.1343688 242.1733 C15 H24 S2 129.0575@1.1381627 1.1381627 129.0575 3,6,8-dodecatrien-1-ol 567.4119@1.1217657 1.1217657 567.4119 142.9431@1.1305826 1.1305826 142.9431 C18 H49 Cl N12 S Methyl jasmonate C11512 558.2561@1.1339039 1.1339039 558.2561 286.2124@1.1197139 1.1197139 286.2124 Pro Lys Pro 469.3589@1.1299351 1.1299351 469.3589 474.9231@1.1346991 1.1346991 474.9231 662.2215@1.1367806 1.1367806 662.2215 256.8284@1.094224 1.094224 256.8284 236.1409@1.094986 1.094986 236.1409 186.0282@1.1336137 1.1336137 186.0282 610.321@1.1379747 1.1379747 610.321 574.4351@1.1216433 1.1216433 574.4351 246.9537@1.1368288 1.1368288 246.9537 606.3071@1.1367276 1.1367276 606.3071 C24 H45 Cl O5 421.0296@1.1373837 1.1373837 421.0296 370.2371@1.0921923 1.0921923 370.2371 238.1467@1.1389142 1.1389142 238.1467 376.2261@1.1101996 1.1101996 376.2261 290.1246@1.1323367 1.1323367 290.1246 C21 H10 Cl3 N O3 423.0127@1.1401163 1.1401163 423.0127 62.996@1.1302937 1.1302937 62.996 416.246@1.1145545 1.1145545 416.246 C13 H20 Cl2 N8 633.4932@1.1446906 1.1446906 633.4932 604.2965@1.138095 1.138095 604.2965 568.4205@1.1302842 1.1302842 568.4205 514.3556@1.1454424 1.1454424 514.3556 Traumatic acid C16308 C19 H38 Cl2 O C16 H22 N2 S 363.1895@1.1002529 1.1002529 363.1895 C12 H38 N14 O4 216.1675@1.1409143 1.1409143 216.1675 472.3434@1.1099554 1.1099554 472.3434 341.0882@1.1430224 1.1430224 341.0882 D-Phenyllactic acid 566.4037@1.1332909 1.1332909 566.4037 516.3455@1.1366903 1.1366903 516.3455 C28 H45 Cl O 347.1719@1.1417736 1.1417736 347.1719 302.1632@1.1413869 1.1413869 302.1632 262.084@1.149368 1.149368 262.084 Benzenemethanol, 2-(2-aminopropoxy)-3-methyl- 557.4176@1.1046088 1.1046088 557.4176 122.0391@1.1389021 1.1389021 122.0391 2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid 328.2225@1.1326684 1.1326684 328.2225 354.2411@1.1415325 1.1415325 354.2411 348.1815@1.0576278 1.0576278 348.1815 C14 H18 N2 284.196@1.1233327 1.1233327 284.196 490.3619@1.1346495 1.1346495 490.3619 157.0723@1.1468251 1.1468251 157.0723 476.3135@1.145539 1.145539 476.3135 281.1249@1.1519684 1.1519684 281.1249 C15 H16 N4 494.357@1.1387554 1.1387554 494.357 Hydroxyhydroquinone Limonene-1,2-epoxide C07271 619.3997@1.1152328 1.1152328 619.3997 372.2755@1.148884 1.148884 372.2755 250.184@1.0817956 1.0817956 250.184 2-Hepten-4-yn-1-amine, N,6,6-trimethyl-, (E)- Metabolite 156.1137@1.1494167 1.1494167 156.1137 414.2767@1.1240295 1.1240295 414.2767 198.8146@1.1295139 1.1295139 198.8146 486.3519@1.1527454 1.1527454 486.3519 C22 H43 Cl N4 O2 202.1388@1.1511793 1.1511793 202.1388 208.115@1.1527256 1.1527256 208.115 366.2452@1.1565249 1.1565249 366.2452 400.9404@1.1499858 1.1499858 400.9404 545.35@1.1323514 1.1323514 545.35 300.1281@1.151675 1.151675 300.1281 170.1216@1.1253505 1.1253505 170.1216 C9 H24 N4 S3 544.3787@1.1510191 1.1510191 544.3787 C19 H35 Cl 315.1118@1.1551763 1.1551763 315.1118 168.094@1.2115445 1.2115445 168.094 Tuberonic acid C6 H16 N6 O 210.1244@1.141224 1.141224 210.1244 C27 H48 O5 S4 C22 H38 N12 312.1825@1.1429873 1.1429873 312.1825 626.2413@1.163245 1.163245 626.2413 250.1229@1.1518036 1.1518036 250.1229 447.3227@1.1532793 1.1532793 447.3227 358.2776@1.1558082 1.1558082 358.2776 378.1054@1.160544 1.160544 378.1054 362.1917@1.127448 1.127448 362.1917 198.0922@1.1536938 1.1536938 198.0922 204.0807@1.1706678 1.1706678 204.0807 Parahydroxyphenylacetic acid 418.2646@1.1577402 1.1577402 418.2646 344.28@1.1598464 1.1598464 344.28 178.1341@1.1613239 1.1613239 178.1341 Benzyl alcohol - 1.1647297 350.21@1.1499219 1.1499219 350.21 536.4027@1.1391473 1.1391473 536.4027 C6 H14 N6 O 280.1586@1.1459348 1.1459348 280.1586 142.0968@1.1278865 1.1278865 142.0968 4-hydroxy pelargonic acid C16 H16 N6 O Glutaral (Glutaraldehyde) C12518 222.8495@1.1951832 1.1951832 222.8495 190.1374@1.165 1.165 190.1374 728.1652@1.1655577 1.1655577 728.1652 474.3295@1.137964 1.137964 474.3295 314.2402@1.1225752 1.1225752 314.2402 332.1613@1.1573975 1.1573975 332.1613 256.2348@1.1547577 1.1547577 256.2348 HYDROLYSIS PRODUCT OF BUSSEIN 550.3466@1.1382687 1.1382687 550.3466 646.2255@1.1610686 1.1610686 646.2255 C14 H24 N4 O S 443.1037@1.1709665 1.1709665 443.1037 480.3417@1.1310033 1.1310033 480.3417 446.1647@1.1780045 1.1780045 446.1647 260.1374@1.1635697 1.1635697 260.1374 272.1963@1.1608393 1.1608393 272.1963 270.1686@1.1591674 1.1591674 270.1686 278.1428@1.17 1.17 278.1428 200.1121@1.175454 1.175454 200.1121 Imidazolone - 1.1727113 C06195 458.3303@1.1417713 1.1417713 458.3303 284.2689@1.110281 1.110281 284.2689 128.0815@1.1685447 1.1685447 128.0815 256.1519@1.1783491 1.1783491 256.1519 324.1924@1.1421709 1.1421709 324.1924 258.1759@1.1681699 1.1681699 258.1759 C17 H23 Cl O7 288.2213@1.176 1.176 288.2213 302.1311@1.1767801 1.1767801 302.1311 582.2458@1.1789153 1.1789153 582.2458 1,7-Dioxo-5beta-chol-2-en-24-oic Acid Bumetanide M1 81.9689@1.0877156 1.0877156 81.9689 664.2359@1.1800536 1.1800536 664.2359 672.3612@1.1672839 1.1672839 672.3612 141.0429@1.1787642 1.1787642 141.0429 7-Hydroxyoctanoic acid C18 H21 N11 O2 434.3315@1.1525122 1.1525122 434.3315 630.2328@1.1807965 1.1807965 630.2328 617.3909@1.1739285 1.1739285 617.3909 Trp His Glu C15 H31 Cl N4 O2 - 1.1421087 Arg Met Thr 492.3509@1.1695818 1.1695818 492.3509 538.2546@1.1593999 1.1593999 538.2546 633.2416@1.1832311 1.1832311 633.2416 162.0321@1.1691359 1.1691359 162.0321 442.1265@1.1865733 1.1865733 442.1265 C14 H35 Cl N10 S3 488.3318@1.1901401 1.1901401 488.3318 212.054@1.1861694 1.1861694 212.054 488.0438@1.145757 1.145757 488.0438 331.179@1.184 1.184 331.179 300.1928@1.1797864 1.1797864 300.1928 364.2242@1.1103759 1.1103759 364.2242 490.0404@1.1812226 1.1812226 490.0404 389.2559@1.1806916 1.1806916 389.2559 C28 H31 Cl 493.1819@1.1872667 1.1872667 493.1819 C7 H22 N8 O2 S2 440.3011@1.187 1.187 440.3011 Benazeprilat 236.1133@1.1897756 1.1897756 236.1133 C23 H46 Cl2 N2 O 352.2312@1.1536762 1.1536762 352.2312 317.1268@1.1871865 1.1871865 317.1268 C6 H12 O2 184.1099@1.1855342 1.1855342 184.1099 Isoacitretin - 1.110628 651.2283@1.1932155 1.1932155 651.2283 387.2472@1.1878421 1.1878421 387.2472 C23 H48 Cl2 N6 C13 H6 O4 450.3184@1.1449322 1.1449322 450.3184 320.1957@1.1657523 1.1657523 320.1957 460.2792@1.1908895 1.1908895 460.2792 388.2333@1.119211 1.119211 388.2333 80.9644@1.1906664 1.1906664 80.9644 Gemfibrozil - 1.1654488 471.2679@1.1890568 1.1890568 471.2679 192.1089@1.1950216 1.1950216 192.1089 10-hydroxy-2E,8Z-Decadiene-4,6-diynoic acid 330.2164@1.164459 1.164459 330.2164 378.207@1.0572606 1.0572606 378.207 529.1608@1.1956484 1.1956484 529.1608 C23 H36 N6 O3 S2 422.2547@1.1588845 1.1588845 422.2547 412.26@1.0783564 1.0783564 412.26 C6 H10 Cl2 O4 221.0755@1.194 1.194 221.0755 468.3192@1.1917139 1.1917139 468.3192 271.0688@1.1939731 1.1939731 271.0688 410.2278@1.2097244 1.2097244 410.2278 382.2325@1.1867824 1.1867824 382.2325 PGJ3 Murocholic acid 506.3484@1.1900792 1.1900792 506.3484 Cucurbitacin E C08797 431.2645@1.1962632 1.1962632 431.2645 190.073@1.1448636 1.1448636 190.073 446.1137@1.1979135 1.1979135 446.1137 484.3244@1.1951646 1.1951646 484.3244 569.3007@1.1493058 1.1493058 569.3007 C8 H18 O3 S - 1.1909283 454.2979@1.199972 1.199972 454.2979 C37 H42 O2 S3 505.2291@1.1971279 1.1971279 505.2291 C13 H25 N O3 C27 H21 Cl O2 S Phe Arg Ser C37 H50 O6 S2 C20 H37 Cl N6 O2 C17 H27 Cl N6 O3 Nitrofurazone C08042 152.0564@1.1956344 1.1956344 152.0564 477.9368@1.1947294 1.1947294 477.9368 482.332@1.1970588 1.1970588 482.332 652.2165@1.198799 1.198799 652.2165 144.078@1.2027959 1.2027959 144.078 C12 H17 Cl N2 O7 S 270.1357@1.0906866 1.0906866 270.1357 215.149@1.1900109 1.1900109 215.149 C22 H40 N2 O S4 C21 H31 N O8 396.0137@1.2012274 1.2012274 396.0137 431.9894@1.2016284 1.2016284 431.9894 Fluorescein 196.8176@1.2088118 1.2088118 196.8176 161.8488@1.2112849 1.2112849 161.8488 447.108@1.120505 1.120505 447.108 m-Salicylic acid 344.1468@1.299436 1.299436 344.1468 260.8226@1.1888422 1.1888422 260.8226 256.8288@1.2373304 1.2373304 256.8288 220.8519@1.237509 1.237509 220.8519 268.1314@1.2395016 1.2395016 268.1314 186.1128@1.1800314 1.1800314 186.1128 226.1175@1.2004232 1.2004232 226.1175 236.1028@1.22214 1.22214 236.1028 301.0473@1.1652857 1.1652857 301.0473 181.108@1.2857085 1.2857085 181.108 2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid - 1.263546 228.1343@1.2364129 1.2364129 228.1343 154.0982@1.2728635 1.2728635 154.0982 79.9261@1.2169249 1.2169249 79.9261 3E-undecenoic acid - 1.2666442 1H-Imidazole-4-carboxamide, 5-[3-(hydroxymethyl)-3-methyl-1-triazenyl]- 221.0677@1.234497 1.234497 221.0677 934.9971@1.2756423 1.2756423 934.9971 7-Hydroxyoctanoic acid - 1.2738136 883.9999@1.2938477 1.2938477 883.9999 62.996@1.2842175 1.2842175 62.996 2-Propylglutaric acid 82.0431@1.3826286 1.3826286 82.0431 188.9482@1.199095 1.199095 188.9482 184.0705@1.2884597 1.2884597 184.0705 318.1197@1.293123 1.293123 318.1197 108.0513@1.2861755 1.2861755 108.0513 126.0314@1.2639911 1.2639911 126.0314 648.239@1.2989346 1.2989346 648.239 146.0912@1.3058707 1.3058707 146.0912 181.1059@1.2952588 1.2952588 181.1059 2,4-DICHLOROPHENOXYACETIC ACID 301.0458@1.2709357 1.2709357 301.0458 226.0976@1.2880262 1.2880262 226.0976 198.0852@1.2999096 1.2999096 198.0852 82.0419@1.3128273 1.3128273 82.0419 166.0622@1.3151264 1.3151264 166.0622 154.096@1.2922422 1.2922422 154.096 244.1121@1.323424 1.323424 244.1121 186.0876@1.3190199 1.3190199 186.0876 Acetoin C00810 272.1468@1.3215071 1.3215071 272.1468 a-hydroxyisovalerate 101.9404@1.2495279 1.2495279 101.9404 326.1903@1.3058792 1.3058792 326.1903 416.0902@1.321 1.321 416.0902 246.0898@1.1963525 1.1963525 246.0898 217.9854@1.3246392 1.3246392 217.9854 258.1269@1.3278731 1.3278731 258.1269 127.0376@1.363788 1.363788 127.0376 154.0473@1.3373075 1.3373075 154.0473 112.0237@1.3465868 1.3465868 112.0237 D-Leucic acid C03264 C6 H7 N5 O3 180.1778@1.3458892 1.3458892 180.1778 123.0419@1.3448939 1.3448939 123.0419 182.061@1.4090036 1.4090036 182.061 D-Glucose C00031 165.041@1.3301455 1.3301455 165.041 142.0953@1.3364336 1.3364336 142.0953 541.2675@1.355217 1.355217 541.2675 219.9747@1.3610818 1.3610818 219.9747 427.084@1.371899 1.371899 427.084 128.0801@1.3938996 1.3938996 128.0801 510.2098@1.3846865 1.3846865 510.2098 154.0986@1.3457295 1.3457295 154.0986 244.1095@1.3708352 1.3708352 244.1095 140.0332@1.4022863 1.4022863 140.0332 Hydralazine C07040 Sulfadoxine suflate 318.1206@1.3851322 1.3851322 318.1206 Lactaldehyde C00424 Glu Tyr Trp 105.0502@1.4102037 1.4102037 105.0502 104.1325@1.5168889 1.5168889 104.1325 C5 H4 N4 O4 C10 H4 O S2 C3 H3 N3 O C16 H26 O2 S2 C3 H2 N2 O2 C5 H10 O2 S2 216.2028@1.5199288 1.5199288 216.2028 O-Desmethylnaproxen - 1.3940506 C4 H3 N3 O3 C9 H14 Cl N3 O C6 H10 O S 273.0058@1.4337887 1.4337887 273.0058 129.0471@1.3968557 1.3968557 129.0471 C3 H3 N3 O2 C15 H24 O S2 C27 H40 O6 S2 112.0194@1.3824936 1.3824936 112.0194 118.0625@1.3953899 1.3953899 118.0625 230.0886@1.4068185 1.4068185 230.0886 172.066@1.4196343 1.4196343 172.066 229.0957@1.4661213 1.4661213 229.0957 217.9845@1.4687084 1.4687084 217.9845 117.9354@1.3708909 1.3708909 117.9354 198.0632@1.3442868 1.3442868 198.0632 C27 H34 N4 O2 S2 243.0619@1.4143753 1.4143753 243.0619 294.0775@1.4319832 1.4319832 294.0775 672.2378@1.425175 1.425175 672.2378 202.9638@1.3652925 1.3652925 202.9638 272.1598@1.4044693 1.4044693 272.1598 368.2166@1.4243662 1.4243662 368.2166 C16 H26 O3 S - 1.3791782 158.9392@1.4650981 1.4650981 158.9392 159.0276@1.3994629 1.3994629 159.0276 C3 H4 N2 O3 232.9384@1.4452038 1.4452038 232.9384 246.9538@1.3976307 1.3976307 246.9538 202.0344@1.4580531 1.4580531 202.0344 122.0368@1.4383917 1.4383917 122.0368 188.9483@1.3791112 1.3791112 188.9483 142.9431@1.4591315 1.4591315 142.9431 99.0314@1.4346663 1.4346663 99.0314 N-n-Hexanoylglycine methyl ester 883.999@1.4669278 1.4669278 883.999 983.994@1.3713923 1.3713923 983.994 246.1456@1.443723 1.443723 246.1456 101.9405@1.4543672 1.4543672 101.9405 413.0679@1.4483457 1.4483457 413.0679 Glutaral (Glutaraldehyde) - 1.4571375 C12518 934.9968@1.4432217 1.4432217 934.9968 584.2576@1.452 1.452 584.2576 128.0806@1.4349159 1.4349159 128.0806 212.0571@1.4637173 1.4637173 212.0571 Biliverdin IX C00500 C7 H17 Cl N4 O2 102.0678@1.4778615 1.4778615 102.0678 2,2-Dimethylsuccinic acid 217.9859@1.4862003 1.4862003 217.9859 541.2291@1.5142815 1.5142815 541.2291 C5 H10 O2 S2 - 1.4894443 a-hydroxyisovalerate - 1.4976814 183.1517@1.4958886 1.4958886 183.1517 555.234@1.5060986 1.5060986 555.234 270.1451@1.5013418 1.5013418 270.1451 5-Acetyl-4-methylthiazole C3 H3 N3 O2 - 1.4966146 C22 H12 O7 C32 H15 N7 O2 S2 C5 H5 N5 O3 C4 H4 N4 O2 C3 H4 N4 O C3 H3 N3 O - 1.4983003 244.1291@1.5058472 1.5058472 244.1291 C15 H11 N5 O S 246.1458@1.5193502 1.5193502 246.1458 117.9354@1.5238802 1.5238802 117.9354 445.1228@1.5287739 1.5287739 445.1228 Glycolaldehyde C00266 a-hydroxybutyrate C6 H10 O S - 1.5299017 129.0473@1.5310051 1.5310051 129.0473 6-Methoxy-2-naphthylacetic acid C7 H13 N5 O S Glutaral (Glutaraldehyde) - 1.526691 C12518 144.0427@1.5083323 1.5083323 144.0427 C16 H3 N O4 925.0517@1.534036 1.534036 925.0517 C6 H10 N6 O4 308.1247@1.5392833 1.5392833 308.1247 C10 H4 O S2 - 1.5342543 C11 H22 N8 O2 S2 C6 H17 Cl N4 O2 160.1089@1.5363034 1.5363034 160.1089 3-Dehydroshikimic acid C13 H20 O S2 C11 H19 Cl N2 O S2 382.1234@1.5578628 1.5578628 382.1234 207.0523@1.5766448 1.5766448 207.0523 135.9005@1.5268849 1.5268849 135.9005 356.1041@1.5863574 1.5863574 356.1041 109.028@1.5908308 1.5908308 109.028 1-METHYLXANTHINE 117.9353@1.5717595 1.5717595 117.9353 246.1416@1.5937672 1.5937672 246.1416 541.2628@1.5887599 1.5887599 541.2628 C10 H20 N8 O2 S2 143.0327@1.5240768 1.5240768 143.0327 126.0383@1.61 1.61 126.0383 204.0804@1.6153065 1.6153065 204.0804 203.083@1.6134694 1.6134694 203.083 410.1208@1.6078606 1.6078606 410.1208 256.8286@1.6196551 1.6196551 256.8286 232.1277@1.6227309 1.6227309 232.1277 C34 H38 O2 S2 210.0741@1.6221287 1.6221287 210.0741 Ala Asn Asp C23 H20 N4 O9 C23 H38 N8 O7 S C22 H36 N8 O7 S 495.127@1.6176202 1.6176202 495.127 601.2879@1.6238749 1.6238749 601.2879 C28 H40 N8 O2 S2 Pyrrole-2-carboxylic acid C05942 C8 H11 N O5 Uracil C00106 Uridine C00299 N-Acetyl-5-hydroxysulfapyridine 555.2772@1.6257217 1.6257217 555.2772 C9 H13 Cl N2 O6 62.996@1.6186359 1.6186359 62.996 258.8251@1.6128166 1.6128166 258.8251 538.247@1.6247239 1.6247239 538.247 220.8519@1.6229122 1.6229122 220.8519 Dehydronifedipine 552.2563@1.626 1.626 552.2563 226.2502@1.6247246 1.6247246 226.2502 226.1931@1.6272218 1.6272218 226.1931 128.0581@1.6325911 1.6325911 128.0581 C16 H12 N2 O3 S 169.0489@1.628 1.628 169.0489 141.0493@1.6311109 1.6311109 141.0493 202.9638@1.6096886 1.6096886 202.9638 155.0689@1.6318738 1.6318738 155.0689 436.114@1.6305846 1.6305846 436.114 C7 H10 N4 O3 192.0781@1.6244543 1.6244543 192.0781 Glucoheptonic acid 188.9484@1.6292158 1.6292158 188.9484 127.0376@1.6317182 1.6317182 127.0376 C14 H N S2 - 1.605597 99.0422@1.6312196 1.6312196 99.0422 983.9942@1.5078036 1.5078036 983.9942 308.1159@1.635 1.635 308.1159 81.9721@1.6375095 1.6375095 81.9721 340.0627@1.6392809 1.6392809 340.0627 Gly His C5 H7 Cl N2 190.0646@1.6338396 1.6338396 190.0646 Diacetyl - 1.6494641 C00741 Acetoin - 1.6489999 C00810 174.0166@1.6544751 1.6544751 174.0166 160.107@1.6477096 1.6477096 160.107 172.0649@1.6547784 1.6547784 172.0649 138.0407@1.6645322 1.6645322 138.0407 C5 H6 N2 358.0722@1.646112 1.646112 358.0722 114.0656@1.6827643 1.6827643 114.0656 135.9004@1.6605058 1.6605058 135.9004 308.1241@1.679687 1.679687 308.1241 967.7458@1.8205391 1.8205391 967.7458 934.9967@1.6650778 1.6650778 934.9967 256.0712@1.744269 1.744269 256.0712 215.084@1.7386422 1.7386422 215.084 216.0799@1.7269994 1.7269994 216.0799 148.0727@1.8364263 1.8364263 148.0727 Allantoin C01551 220.0943@1.7463828 1.7463828 220.0943 867.0103@1.7485297 1.7485297 867.0103 C20 H15 N5 O19 S2 C20 H21 N O23 S2 806.9901@1.7343701 1.7343701 806.9901 115.0364@1.7648956 1.7648956 115.0364 98.0119@1.7511411 1.7511411 98.0119 266.1012@1.7712713 1.7712713 266.1012 5,6-Dihydrouridine 218.1144@1.7741475 1.7741475 218.1144 268.1262@1.7949069 1.7949069 268.1262 160.0172@1.8208396 1.8208396 160.0172 524.2603@1.8145483 1.8145483 524.2603 Ala Asn Asp - 1.8246982 510.2444@1.8403736 1.8403736 510.2444 233.0352@1.8218389 1.8218389 233.0352 C10 H2 O2 S2 Succinic anhydride Lactaldehyde - 1.8333268 C00424 Succinic acid C00042 680.2287@1.8622813 1.8622813 680.2287 692.9802@1.8529642 1.8529642 692.9802 159.0888@1.8587221 1.8587221 159.0888 246.0827@1.9040166 1.9040166 246.0827 C7 H9 N O7 983.9945@1.7876271 1.7876271 983.9945 Oxipurinol C07599 109.0278@1.8927124 1.8927124 109.0278 508.2319@1.8735498 1.8735498 508.2319 522.2477@1.8749253 1.8749253 522.2477 181.0368@1.8717338 1.8717338 181.0368 266.1018@1.7981261 1.7981261 266.1018 1,3-Dimethyluric acid 172.0487@1.8802763 1.8802763 172.0487 C9 H4 O3 205.026@1.8706719 1.8706719 205.026 979.9808@1.871254 1.871254 979.9808 648.2405@1.9975013 1.9975013 648.2405 106.0244@1.8751867 1.8751867 106.0244 263.0463@1.8905095 1.8905095 263.0463 132.0217@1.8808662 1.8808662 132.0217 159.0206@1.8770359 1.8770359 159.0206 536.2633@1.8918504 1.8918504 536.2633 125.0471@1.8923601 1.8923601 125.0471 262.0555@1.9066576 1.9066576 262.0555 494.2167@1.8933995 1.8933995 494.2167 217.0608@1.9379143 1.9379143 217.0608 220.0458@1.9576468 1.9576468 220.0458 160.0166@1.8964146 1.8964146 160.0166 508.2327@1.9064912 1.9064912 508.2327 524.2572@1.913 1.913 524.2572 131.0269@1.8977323 1.8977323 131.0269 219.0465@1.9401208 1.9401208 219.0465 Ala Asn Asp - 1.9234549 522.2481@1.908646 1.908646 522.2481 983.9959@1.9245186 1.9245186 983.9959 C13 H5 N3 218.0569@1.9385513 1.9385513 218.0569 79.9931@1.932433 1.932433 79.9931 256.1036@1.9789906 1.9789906 256.1036 232.0731@1.937335 1.937335 232.0731 Lactaldehyde - 1.9453633 C00424 202.06@1.940525 1.940525 202.06 201.067@1.939187 1.939187 201.067 101.9405@1.9717896 1.9717896 101.9405 216.0798@1.9457786 1.9457786 216.0798 215.0831@1.941163 1.941163 215.0831 Succinic acid - 1.9424812 C00042 246.0846@1.8671441 1.8671441 246.0846 217.0669@1.9416336 1.9416336 217.0669 117.9355@1.9457473 1.9457473 117.9355 130.043@1.9415032 1.9415032 130.043 62.9958@1.9476982 1.9476982 62.9958 C7 H14 N2 S Xanthine C00385 959.4997@2.0538318 2.0538318 959.4997 C14 H N S2 - 1.951131 233.0796@1.9448948 1.9448948 233.0796 172.0577@1.9457165 1.9457165 172.0577 86.0366@1.9016482 1.9016482 86.0366 Phenol - 1.9647963 C00146 142.9428@1.9530389 1.9530389 142.9428 2-propyl-tridecanoic acid - 1.9500821 Stearic acid - 1.9493024 C01530 C5 H3 N3 O2 S3 - 1.952818 394.1382@1.948 1.948 394.1382 C5 O6 S 188.041@1.9495534 1.9495534 188.041 960.9771@1.9832324 1.9832324 960.9771 Ser Asp 158.9384@1.9540915 1.9540915 158.9384 1,3-Dimethyluric acid - 1.9602708 Embelin - 1.9662282 314.1628@1.9821643 1.9821643 314.1628 322.2281@1.9769274 1.9769274 322.2281 463.2089@1.9744034 1.9744034 463.2089 181.0373@1.9610976 1.9610976 181.0373 957.6964@1.9844824 1.9844824 957.6964 5-FLUOROINDOLE-2-CARBOXYLIC ACID C14 H33 Cl N6 258.0984@1.9770218 1.9770218 258.0984 C16 H31 N O3 198.0742@1.9973081 1.9973081 198.0742 321.2101@1.9786611 1.9786611 321.2101 959.6941@1.9853597 1.9853597 959.6941 116.0224@1.9697828 1.9697828 116.0224 C17 H27 Cl O4 C21 H31 Cl O3 S 7-Hydroxymethotrexate 199.0774@2.077277 2.077277 199.0774 Ala Asn Ala 133.904@1.991237 1.991237 133.904 443.1663@1.9897127 1.9897127 443.1663 204.0687@1.991 1.991 204.0687 BMPN-benzoic acid C16 H25 Cl N6 O S C15 H31 Cl N2 S3 C8 H15 Cl O3 S Chlorogenic acid C00852 135.9007@2.004775 2.004775 135.9007 Glu Gly Asn 316.1554@1.9943208 1.9943208 316.1554 C36 H40 O11 S 400.1659@2.0004609 2.0004609 400.1659 378.1604@1.9727824 1.9727824 378.1604 C29 H40 N6 O8 S2 Isoacitretin - 1.9933776 2-Hydroxyethinylestradiol - 1.9910114 HYDROLYSIS PRODUCT OF BUSSEIN - 2.0391343 C32 H28 Cl N O 606.4095@2.0174217 2.0174217 606.4095 426.1721@1.9874779 1.9874779 426.1721 D1-2-Hydroxymethylethisterone 121.0454@1.9924339 1.9924339 121.0454 598.2394@2.0046835 2.0046835 598.2394 756.988@2.0046046 2.0046046 756.988 C4 H5 N3 O4 7-Ethoxycoumarin C11052 C16 H26 O3 S - 2.0089345 DIMETHYLCAFFEIC ACID C6 H13 Cl O5 N-Dealkylzuclopenthixol sulfoxide C13 H22 Cl N3 O5 275.105@2.0161097 2.0161097 275.105 C10 H20 N6 O5 S 959.4253@2.0426424 2.0426424 959.4253 C20 H27 Cl2 N3 S3 C32 H13 Cl N2 O URSINIC ACID 463.2077@2.0141957 2.0141957 463.2077 C8 H17 Cl O4 S C13 H9 Cl N4 O S C28 H26 N2 O5 S Mono-N-depropylprobenecid C20 H26 O8 S2 360.1258@2.011654 2.011654 360.1258 131.0574@2.0272293 2.0272293 131.0574 601.289@2.009853 2.009853 601.289 C15 H13 N S3 Catalpol C09773 960.977@2.0945156 2.0945156 960.977 C14 H14 O5 C10 H18 Cl N3 O2 S2 C14 H16 O4 S2 320.2449@2.0152776 2.0152776 320.2449 C4 H3 N3 - 1.9998176 359.1015@2.0147202 2.0147202 359.1015 128.0471@2.004455 2.004455 128.0471 L-Aspartic acid b-semialdehyde 254.1281@2.033 2.033 254.1281 Glutaconic acid - 2.0343776 C02214 86.0365@2.0283663 2.0283663 86.0365 Allysine C01475 116.0221@2.0381763 2.0381763 116.0221 216.0868@2.0358193 2.0358193 216.0868 204.0439@2.0195847 2.0195847 204.0439 PURPUROGALLIN C09964 316.1235@2.057 2.057 316.1235 C8 H5 N5 O3 Trp His Gly C7 H10 N2 O6 135.9006@2.0715258 2.0715258 135.9006 217.0655@2.054913 2.054913 217.0655 959.4139@2.092256 2.092256 959.4139 Isoacitretin - 2.0841198 2-Hydroxyethinylestradiol - 2.0854297 D1-2-Hydroxymethylethisterone - 2.08192 C15 H33 N11 S3 983.9939@2.0998278 2.0998278 983.9939 981.0165@1.9703419 1.9703419 981.0165 Salicyluric acid C07588 C7 H10 N4 O3 - 2.1346147 Carboxyprimaquine Chlorogenic acid - 2.1337886 C00852 BMPN-benzoic acid - 2.1350398 C16 H18 N2 O5 242.1146@2.1294365 2.1294365 242.1146 806.9902@2.0961432 2.0961432 806.9902 C20 H21 N O23 S2 - 2.1099741 692.9799@2.107244 2.107244 692.9799 C11 H14 N2 O4 S C31 H42 N2 O4 S2 285.0951@2.164581 2.164581 285.0951 C12 H20 N2 S3 606.409@2.137532 2.137532 606.409 C16 H16 N2 O S3 Pseudouridine C02067 Acipimox C11 H16 Cl N3 O6 190.0829@2.164244 2.164244 190.0829 636.3842@2.1553552 2.1553552 636.3842 C14 H20 Cl N O S 321.0718@2.20397 2.20397 321.0718 141.0483@2.2367742 2.2367742 141.0483 127.0376@2.2325912 2.2325912 127.0376 C5 H12 O7 99.0433@2.231 2.231 99.0433 114.0414@2.2315516 2.2315516 114.0414 80.9647@2.2121248 2.2121248 80.9647 2-Hydroxyethanesulfonate C05123 1-Methylinosine 1-Methyluric acid C16359 139.037@2.2850087 2.2850087 139.037 BUFEXAMAC D01272 73.9505@2.2149844 2.2149844 73.9505 102.0681@2.310028 2.310028 102.0681 201.1354@2.3108723 2.3108723 201.1354 2-oxoisocaproic acid C36 H40 O10 S C13 H20 O5 140.9926@2.3720372 2.3720372 140.9926 73.9506@2.368696 2.368696 73.9506 692.9801@2.3637328 2.3637328 692.9801 806.9903@2.369476 2.369476 806.9903 Lecanoric acid C02868 130.0627@2.4652035 2.4652035 130.0627 73.9506@2.6082058 2.6082058 73.9506 632.2444@2.5159476 2.5159476 632.2444 319.0181@2.541077 2.541077 319.0181 Lorazepam C07082 C9 H10 Cl N7 S C13 H8 N4 O2 S 513.273@2.5382695 2.5382695 513.273 C13 H18 Cl N S Pantothenic Acid C5 H8 O3 114.0296@2.5844812 2.5844812 114.0296 C18 H17 Cl N4 O5 D-Glucose - 2.5938544 C00031 C9 H19 Cl2 N11 O C8 H11 Cl N4 O4 S C18 H16 N4 O5 90.0318@2.6262867 2.6262867 90.0318 Hypoxanthine C00262 216.2154@2.6138318 2.6138318 216.2154 114.0297@2.6682808 2.6682808 114.0297 C6 H13 Cl O6 FAMPRIDINE Urocanic acid C00785 404.0874@2.6648796 2.6648796 404.0874 114.0289@2.684867 2.684867 114.0289 294.0195@2.6414597 2.6414597 294.0195 1-Methyluric acid - 2.6962035 C16359 C10 H20 N6 O7 S C12 H23 Cl N2 O2 216.2154@2.7122836 2.7122836 216.2154 95.9878@2.7023456 2.7023456 95.9878 3-Sulfinoalanine C00606 C8 H22 N6 O S2 294.0185@2.756925 2.756925 294.0185 301.0246@2.7382238 2.7382238 301.0246 C9 H19 Cl2 N11 O - 2.7118862 275.0091@2.7507372 2.7507372 275.0091 C13 H4 N4 S2 706.9961@2.7141929 2.7141929 706.9961 806.9903@2.7048275 2.7048275 806.9903 C18 H17 Cl N4 O5 - 2.7497637 C10 H20 N6 O7 S - 2.7697587 556.1603@2.7094343 2.7094343 556.1603 378.1661@2.7923813 2.7923813 378.1661 511.2577@2.7612228 2.7612228 511.2577 182.0501@2.7435615 2.7435615 182.0501 367.1147@2.7768974 2.7768974 367.1147 114.0263@2.7431169 2.7431169 114.0263 Isoacitretin - 2.7621934 507.0631@2.772823 2.772823 507.0631 C13 H24 N2 O4 C12 H9 Cl N4 O Acetoacetic acid C00164 C16 H26 O3 S - 2.737465 ISOEUGENITOL C6 H7 N5 O2 Lactic acid C00186 464.311@2.7459962 2.7459962 464.311 242.0364@2.7521944 2.7521944 242.0364 C16 H11 Cl2 N O2 101.9406@2.757533 2.757533 101.9406 griseorhodin A C24 H24 O4 S3 Lorazepam - 2.7879822 C07082 Methylglyoxal C00546 C12 H23 Cl N2 O2 - 2.8041315 NITRENDIPINE C07713 632.2454@2.7546854 2.7546854 632.2454 290.0772@2.7944942 2.7944942 290.0772 D1-2-Hydroxymethylethisterone - 2.7633626 C13 H16 O S3 2-Hydroxyethinylestradiol - 2.7639608 463.9813@2.7947662 2.7947662 463.9813 646.2249@2.8124661 2.8124661 646.2249 C15 H30 O4 S3 135.9009@2.7290807 2.7290807 135.9009 292.0955@2.7208362 2.7208362 292.0955 983.9939@2.7657056 2.7657056 983.9939 578.3782@2.8092659 2.8092659 578.3782 C5 H6 N4 O5 C3 H4 N2 O3 - 2.830507 465.9794@2.7788327 2.7788327 465.9794 C23 H25 Cl O3 159.0277@2.8189006 2.8189006 159.0277 706.9964@2.8407273 2.8407273 706.9964 806.99@2.828353 2.828353 806.99 C20 H15 N5 O19 S2 - 2.791538 969.0091@2.9079626 2.9079626 969.0091 C13 H24 N2 O4 - 2.8032553 706.9959@2.961825 2.961825 706.9959 692.9803@2.932383 2.932383 692.9803 806.99@2.8851755 2.8851755 806.99 168.028@2.865058 2.865058 168.028 392.1798@2.795407 2.795407 392.1798 298.1588@2.8191783 2.8191783 298.1588 Inosine C00294 378.1667@2.863 2.863 378.1667 Hypoxanthine - 2.8624513 C00262 101.9405@2.841158 2.841158 101.9405 Dihydroquercetin C01617 175.0841@2.8751535 2.8751535 175.0841 C9 H18 Cl N O8 178.9184@2.8868349 2.8868349 178.9184 232.9381@2.897362 2.897362 232.9381 232.0838@2.9151196 2.9151196 232.0838 135.9007@2.9100919 2.9100919 135.9007 294.182@2.8822176 2.8822176 294.182 187.9406@2.875771 2.875771 187.9406 C28 H37 N7 S2 217.0933@2.925016 2.925016 217.0933 Sulfolithocholylglycine C11301 510.2478@2.937262 2.937262 510.2478 524.2633@2.9421089 2.9421089 524.2633 538.2782@2.936594 2.936594 538.2782 198.2403@2.9299412 2.9299412 198.2403 73.0526@2.933 2.933 73.0526 983.994@2.855424 2.855424 983.994 806.9903@3.0350082 3.0350082 806.9903 C7 H10 N4 O3 - 2.9421096 198.1929@2.9325697 2.9325697 198.1929 234.0551@2.9354184 2.9354184 234.0551 99.0427@2.9387343 2.9387343 99.0427 155.0689@2.9403548 2.9403548 155.0689 141.0535@2.9405901 2.9405901 141.0535 128.059@2.9412227 2.9412227 128.059 C13 H15 Cl O4 535.2543@2.97187 2.97187 535.2543 377.1326@3.00085 3.00085 377.1326 278.9809@3.01 3.01 278.9809 133.0526@3.0389967 3.0389967 133.0526 215.0346@3.036906 3.036906 215.0346 Hippuric acid C01586 N-Acetylarylamine C02558 Benzene - 3.0397487 C01407 237.0156@3.0432003 3.0432003 237.0156 380.0965@3.0445592 3.0445592 380.0965 247.0452@3.0456338 3.0456338 247.0452 278.9831@3.0458581 3.0458581 278.9831 384.1354@3.103389 3.103389 384.1354 161.0833@3.1323533 3.1323533 161.0833 deschlorobenzoyl Indomethacin 276.0787@3.07288 3.07288 276.0787 171.0885@3.1690485 3.1690485 171.0885 183.0368@3.2053175 3.2053175 183.0368 139.0414@3.214524 3.214524 139.0414 227.0247@3.211051 3.211051 227.0247 3-Dehydroquinic acid C00944 Ser Arg Ala 480.2702@3.3451378 3.3451378 480.2702 168.0521@3.3522391 3.3522391 168.0521 543.2648@3.3571978 3.3571978 543.2648 516.2462@3.3612878 3.3612878 516.2462 480.2695@3.3691869 3.3691869 480.2695 218.0534@3.3988905 3.3988905 218.0534 182.0782@3.3817887 3.3817887 182.0782 Pyruvic acid C00022 C22 H32 N6 O8 C28 H30 N6 O3 S 258.0599@3.4275646 3.4275646 258.0599 Uric acid C00366 218.0531@3.4054863 3.4054863 218.0531 416.2032@3.4980361 3.4980361 416.2032 157.0728@3.5427682 3.5427682 157.0728 N-Acetyl-5-aminosalicylic acid 416.2026@3.5350082 3.5350082 416.2026 VD 2656 177.0454@3.5758483 3.5758483 177.0454 506.2125@3.5802388 3.5802388 506.2125 C11 H15 Cl N2 O S 165.064@3.7241359 3.7241359 165.064 191.0605@3.7273567 3.7273567 191.0605 Tyr Leu Arg C19 H28 O10 S 375.3329@3.9254618 3.9254618 375.3329 375.3313@3.986 3.986 375.3313 113.1472@4.0108933 4.0108933 113.1472 Creatinine C00791 956.9755@3.996226 3.996226 956.9755 130.0624@4.0079775 4.0079775 130.0624 132.0784@4.0113993 4.0113993 132.0784 983.9938@4.013018 4.013018 983.9938 72.0573@3.990094 3.990094 72.0573 806.9896@4.1923304 4.1923304 806.9896 Glc-GP(18:0/20:4(5Z,8Z,11Z,14Z)) 1-(8-[3]-ladderane-octanoyl)-2-(8-[3]-ladderane-octanyl)-sn-glycerophosphoethanolamine 776.5485@4.373298 4.373298 776.5485 751.5458@4.3846292 4.3846292 751.5458 749.5315@4.3809147 4.3809147 749.5315 1-O-(1Z-hexadecenyl)-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 753.5552@4.399883 4.399883 753.5552 C37 H74 Cl N3 O8 466.2546@4.411236 4.411236 466.2546 GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U] GPEtn(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 727.5456@4.447269 4.447269 727.5456 726.535@4.441 4.441 726.535 C37 H75 Cl2 N5 O5 699.5152@4.4715705 4.4715705 699.5152 GPEtn(18:0/18:3(9Z,12Z,15Z))[U] C20 H41 Cl N10 O2 C20 H41 N11 O5 C38 H48 O2 C23 H46 N6 O10 C21 H42 N10 O4 C21 H41 N11 O2 S 556.3803@4.579581 4.579581 556.3803 466.2526@4.6127677 4.6127677 466.2526 Glycoursodeoxycholic acid 273.0059@4.63272 4.63272 273.0059 496.292@4.740198 4.740198 496.292 540.2536@4.7821536 4.7821536 540.2536 249.9671@4.7798963 4.7798963 249.9671 Glycoursodeoxycholic acid - 4.818241 304.0061@4.882134 4.882134 304.0061 219.9441@4.9329414 4.9329414 219.9441 87.9941@4.8867917 4.8867917 87.9941 C9 H2 N2 O5 S 181.9799@4.927397 4.927397 181.9799 240.0211@4.8177586 4.8177586 240.0211 317.954@4.9113536 4.9113536 317.954 C10 H11 Cl N4 O S2 837.5819@4.978438 4.978438 837.5819 835.5677@4.977042 4.977042 835.5677 2-(Fluoromethoxy)-1,1,3,3,3-pentafluoro-1-propene (Compound A) 863.5978@4.9893312 4.9893312 863.5978 825.5843@4.9791064 4.9791064 825.5843 1-heneicosanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine 877.5778@4.995564 4.995564 877.5778 GPEtn(O-16:0/22:5(4Z,7Z,10Z,13Z,16Z)) 529.2682@4.9821396 4.9821396 529.2682 116.0461@5.02771 5.02771 116.0461 880.5972@4.9987307 4.9987307 880.5972 865.6047@4.9984803 4.9984803 865.6047 216.0606@5.003536 5.003536 216.0606 883.6209@5.0048475 5.0048475 883.6209 839.5984@5.013325 5.013325 839.5984 174.0886@5.0257206 5.0257206 174.0886 923.5817@5.0134854 5.0134854 923.5817 855.5947@5.01515 5.01515 855.5947 188.1039@5.050463 5.050463 188.1039 300.1171@5.0227375 5.0227375 300.1171 919.5501@5.021429 5.021429 919.5501 286.1015@5.0590954 5.0590954 286.1015 Lactosylceramide (d18:1/12:0) C01290 130.0624@5.0591035 5.0591035 130.0624 256.1406@5.040737 5.040737 256.1406 813.5817@5.045031 5.045031 813.5817 858.6109@5.0442553 5.0442553 858.6109 GPSer(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) GPEtn(18:0/20:4(5Z,8Z,11Z,14Z))[U] - 5.0507293 116.0431@5.0719028 5.0719028 116.0431 825.5476@5.055492 5.055492 825.5476 188.0489@4.964543 4.964543 188.0489 91.0332@5.1432467 5.1432467 91.0332 787.5682@5.0623364 5.0623364 787.5682 897.5645@5.080225 5.080225 897.5645 829.5795@5.0813456 5.0813456 829.5795 832.0328@5.082 5.082 832.0328 967.548@5.0795336 5.0795336 967.548 815.5855@5.093038 5.093038 815.5855 855.5896@5.0833383 5.0833383 855.5896 818.5836@5.103651 5.103651 818.5836 817.5819@5.105331 5.105331 817.5819 789.5711@5.1257606 5.1257606 789.5711 805.1477@5.1209354 5.1209354 805.1477 116.0395@5.058841 5.058841 116.0395 803.5658@5.1284885 5.1284885 803.5658 743.5417@5.1276093 5.1276093 743.5417 188.1002@5.121514 5.121514 188.1002 GPSer(18:0/20:4(5Z,8Z,11Z,14Z)) GPGro(17:0/20:4(5Z,8Z,11Z,14Z)) 174.0889@5.121084 5.121084 174.0889 791.582@5.139912 5.139912 791.582 804.0082@5.1333923 5.1333923 804.0082 790.5719@5.144 5.144 790.5719 804.1826@5.148 5.148 804.1826 N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine 789.5641@5.147952 5.147952 789.5641 242.1239@5.1578918 5.1578918 242.1239 B-ureidoisobutyric acid Embelin - 5.080299 300.1173@5.156858 5.156858 300.1173 775.5315@5.18314 5.18314 775.5315 C7 H7 N3 O S3 222.0184@5.199309 5.199309 222.0184 101.9403@5.212785 5.212785 101.9403 156.9586@5.0922484 5.0922484 156.9586 512.2918@5.217865 5.217865 512.2918 805.5786@5.1889286 5.1889286 805.5786 2-(Fluoromethoxy)-1,1,3,3,3-pentafluoro-1-propene (Compound A) - 5.253895 501.2835@5.2328343 5.2328343 501.2835 C13 H2 N2 S2 188.0489@5.2080865 5.2080865 188.0489 C9 H5 N O S 156.9588@5.3202176 5.3202176 156.9588 C8 H4 O2 Arg Phe Arg 87.9967@5.2388835 5.2388835 87.9967 Desmosine C6 H3 N3 O6 S C19 H43 N5 O8 S 100.9327@5.310528 5.310528 100.9327 503.2958@5.341 5.341 503.2958 87.9963@5.3056498 5.3056498 87.9963 C28 H46 Cl N O S C10 H11 Cl N4 O S2 - 5.3668766 N-[(3a,5b,7a,12a)-3,12-dihydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine Arg Phe Arg - 5.3890805 613.2574@5.3941636 5.3941636 613.2574 C21 H4 N2 O18 S C13 H4 O15 114.1185@5.4185486 5.4185486 114.1185 114.0825@5.418024 5.418024 114.0825 861.8509@5.418076 5.418076 861.8509 997.8256@5.418907 5.418907 997.8256 C20 H2 N2 O18 S C21 H10 O23 S3 C14 H6 N2 O16 S2 C19 H6 N4 O17 S3 C12 H2 O15 C8 H6 N4 O4 S3 C4 H2 O4 C15 H2 O17 C9 H2 N2 O5 S - 5.4287343 C18 H4 N2 O16 S C6 H2 N2 O3 S 793.8643@5.4177775 5.4177775 793.8643 895.8469@5.4194274 5.4194274 895.8469 929.839@5.418401 5.418401 929.839 C16 H4 O17 827.8601@5.4189143 5.4189143 827.8601 963.834@5.419072 5.419072 963.834 MERBROMIN 263.9823@5.4179974 5.4179974 263.9823 2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid C23 H11 Cl3 N10 S5 128.0082@5.418684 5.418684 128.0082 C12 H11 Cl N2 O12 S4 605.8738@5.46021 5.46021 605.8738 C9 H12 Cl2 N4 O6 S4 C10 H8 Cl2 N2 O7 S2 C6 H11 Cl N4 S5 C10 H11 Cl N4 O S2 - 5.4760365 C7 H7 Cl N2 O S3 349.9025@5.4878864 5.4878864 349.9025 C5 H5 Cl2 N3 O2 C3 H2 N2 S2 C13 H12 N4 S2 111.0324@5.5211763 5.5211763 111.0324 356.0359@5.523518 5.523518 356.0359 ethotoin C10 H8 N8 O2 117.0569@5.534949 5.534949 117.0569 430.159@5.536658 5.536658 430.159 C24 H8 N2 O 316.1021@5.5471563 5.5471563 316.1021 87.994@5.578319 5.578319 87.994 C8 H4 O2 - 5.4813576 C10 H6 S C7 H7 N3 O S3 - 5.5316114 979.9801@5.5602193 5.5602193 979.9801 C5 H13 N5 O6 Cilastatin C01675 p-HYDROXYCINNAMALDEHYDE C05608 C11 H17 N O7 S 352.1383@5.636028 5.636028 352.1383 2-amino-4'-hydroxy-Propiophenone C7 H13 N3 O2 C8 H7 N7 O2 - 5.636678 C22 H7 N O C7 H17 N5 O7 Ser Asp Gly 204.0889@5.6127744 5.6127744 204.0889 239.0861@5.6460376 5.6460376 239.0861 C7 H8 O2 S3 C12 H10 O S 195.1099@5.693357 5.693357 195.1099 C20 H13 N O4 Gly Thr Met 324.2115@5.7089977 5.7089977 324.2115 348.1862@5.7092104 5.7092104 348.1862 216.067@5.730427 5.730427 216.067 257.1227@5.7197533 5.7197533 257.1227 C7 H13 N7 O3 C9 H24 N4 O6 C11 H11 N O Sulfisoxazole Leucine C00123 335.0549@5.7295732 5.7295732 335.0549 C5 H9 N7 O2 87.9941@5.673282 5.673282 87.9941 Pyroglutamic acid C01879 284.1688@5.7474594 5.7474594 284.1688 241.0558@5.778129 5.778129 241.0558 C15 H17 N S 249.0597@5.7846885 5.7846885 249.0597 Sulfisoxazole - 5.7662735 C12 H10 O S - 5.7958207 3-Amino-3-(4-hydroxyphenyl)propanoate C04368 C22 H7 N O2 293.0859@5.7956195 5.7956195 293.0859 C16 H2 O2 C15 H8 N2 C8 H4 O2 - 5.7898607 182.0072@5.7997236 5.7997236 182.0072 261.0635@5.8473144 5.8473144 261.0635 Methionine C00073 858.6762@5.893556 5.893556 858.6762 856.6626@5.8954396 5.8954396 856.6626 854.6461@5.9029765 5.9029765 854.6461 830.6461@5.922764 5.922764 830.6461 802.6161@5.9629884 5.9629884 802.6161 774.5844@6.0107646 6.0107646 774.5844 C6 H11 N7 O3 Valine C00183 C32 H67 N19 O2 C41 H80 O11 746.5535@6.066446 6.066446 746.5535 C38 H74 N10 S2 C36 H68 N10 O5 979.9813@6.1885095 6.1885095 979.9813 104.9835@6.314318 6.314318 104.9835 Proline C00148 C26 H48 Cl N7 O6 C18 H47 N15 O4 S 591.3492@6.3407245 6.3407245 591.3492 C24 H47 N9 S2 C28 H54 Cl N O8 175.0087@6.3339057 6.3339057 175.0087 117.9355@6.3791456 6.3791456 117.9355 595.3797@6.3381515 6.3381515 595.3797 617.3646@6.337172 6.337172 617.3646 C28 H47 N3 O S2 C29 H44 Cl N11 O2 481.3139@6.3715954 6.3715954 481.3139 543.3411@6.3726854 6.3726854 543.3411 284.2689@6.405866 6.405866 284.2689 C25 H39 N19 O2 C24 H39 N13 593.361@6.380118 6.380118 593.361 867.0098@6.382667 6.382667 867.0098 657.3246@6.386311 6.386311 657.3246 C24 H44 Cl N7 O4 C12 H10 O S - 6.4054728 C23 H46 Cl N13 O6 C22 H46 Cl N7 O4 567.6269@6.411 6.411 567.6269 C28 H37 N13 O2 C24 H53 N5 O5 S2 C27 H47 N5 O12 280.2377@6.448868 6.448868 280.2377 C20 H43 N9 O4 S 553.3369@6.4546585 6.4546585 553.3369 867.01@6.451291 6.451291 867.01 566.0782@6.4467216 6.4467216 566.0782 585.3597@6.464639 6.464639 585.3597 542.6099@6.4656906 6.4656906 542.6099 GPEtn(18:0/0:0) 541.8102@6.4641633 6.4641633 541.8102 256.2392@6.464518 6.464518 256.2392 542.9249@6.465 6.465 542.9249 C30 H47 N3 O10 C25 H41 N9 O6 104.0468@6.454907 6.454907 104.0468 479.2983@6.5001826 6.5001826 479.2983 216.0607@6.4764953 6.4764953 216.0607 C23 H45 N9 O S2 156.9585@6.4255166 6.4255166 156.9585 C10 H4 O2 S2 C20 H48 Cl N13 O3 Ecgonine 175.0085@6.5162697 6.5162697 175.0085 244.9742@6.46896 6.46896 244.9742 C25 H43 N3 O8 175.009@6.522435 6.522435 175.009 C24 H41 N13 O 102.9406@6.4878864 6.4878864 102.9406 557.3303@6.622377 6.622377 557.3303 175.0088@6.6837516 6.6837516 175.0088 C24 H47 N9 O2 S2 175.9628@7.785468 7.785468 175.9628 706.997@10.472146 10.472146 706.997 806.9898@10.406403 10.406403 806.9898 983.9943@0.67339826 0.67339826 983.9943 340.2054@0.6798502 0.6798502 340.2054 93.9344@0.6648355 0.6648355 93.9344 312.1743@0.67405194 0.67405194 312.1743 256.8281@0.66735697 0.66735697 256.8281 101.9408@0.670747 0.670747 101.9408 868.0124@0.677315 0.677315 868.0124 367.9065@0.69967407 0.69967407 367.9065 130.0278@0.7012707 0.7012707 130.0278 2'-METHOXYFORMONETIN 276.0763@0.7039306 0.7039306 276.0763 316.0956@0.70711416 0.70711416 316.0956 544.2815@0.70583844 0.70583844 544.2815 278.0589@0.70950216 0.70950216 278.0589 146.0209@0.70614845 0.70614845 146.0209 225.9768@0.7096734 0.7096734 225.9768 314.0823@0.70594454 0.70594454 314.0823 C7 H14 Cl2 N2 O4 280.0207@0.7094207 0.7094207 280.0207 256.1042@0.71128947 0.71128947 256.1042 386.1253@0.71500194 0.71500194 386.1253 93.0328@0.69981945 0.69981945 93.0328 286.0504@0.7112734 0.7112734 286.0504 328.0969@0.7062178 0.7062178 328.0969 116.0211@0.7148381 0.7148381 116.0211 213.0644@0.73024833 0.73024833 213.0644 C7 H Cl O4 S4 Parahydroxyphenylacetic acid - 0.7263352 C9 H12 O S3 358.1207@0.7260817 0.7260817 358.1207 414.0027@0.7405736 0.7405736 414.0027 223.9456@0.7278785 0.7278785 223.9456 230.0614@0.7370127 0.7370127 230.0614 344.1058@0.7362505 0.7362505 344.1058 343.1089@0.73871666 0.73871666 343.1089 222.963@0.73832536 0.73832536 222.963 192.0033@0.7535031 0.7535031 192.0033 214.0547@0.745118 0.745118 214.0547 831.1619@0.75219685 0.75219685 831.1619 803.1314@0.7538105 0.7538105 803.1314 184.8906@0.76912653 0.76912653 184.8906 267.9692@0.7584051 0.7584051 267.9692 110.0414@0.75728613 0.75728613 110.0414 108.1448@0.75899076 0.75899076 108.1448 C7 H6 O 457.0123@0.7573339 0.7573339 457.0123 480.0836@0.76133573 0.76133573 480.0836 230.0784@0.7663953 0.7663953 230.0784 167.0579@0.7668434 0.7668434 167.0579 325.8463@0.7707355 0.7707355 325.8463 247.0146@0.7693396 0.7693396 247.0146 C3 H8 Cl N 78.0468@0.7724374 0.7724374 78.0468 514.1274@0.77107644 0.77107644 514.1274 C21 H13 N O3 S3 482.0053@0.78034425 0.78034425 482.0053 967.7284@0.78529465 0.78529465 967.7284 213.1815@0.785597 0.785597 213.1815 245.9169@0.7717834 0.7717834 245.9169 C13 H5 Cl2 N O3 529.1045@0.79585195 0.79585195 529.1045 197.0504@0.8008543 0.8008543 197.0504 277.0069@0.8042888 0.8042888 277.0069 172.0866@0.8033558 0.8033558 172.0866 296.0341@0.80953133 0.80953133 296.0341 441.0146@0.81335413 0.81335413 441.0146 466.0152@0.8167851 0.8167851 466.0152 489.0836@0.8183079 0.8183079 489.0836 478.0322@0.8158617 0.8158617 478.0322 523.0862@0.815304 0.815304 523.0862 444.029@0.816862 0.816862 444.029 549.035@0.8203636 0.8203636 549.035 200.0003@0.80013275 0.80013275 200.0003 572.1085@0.8248657 0.8248657 572.1085 217.99@0.8281084 0.8281084 217.99 243.0767@0.8324145 0.8324145 243.0767 464.0669@0.8313693 0.8313693 464.0669 431.0176@0.8298681 0.8298681 431.0176 220.852@0.8187253 0.8187253 220.852 151.1658@0.83430994 0.83430994 151.1658 310.9755@0.83336985 0.83336985 310.9755 151.0629@0.81644565 0.81644565 151.0629 258.8256@0.83526224 0.83526224 258.8256 299.0108@0.8363106 0.8363106 299.0108 256.8282@0.84106314 0.84106314 256.8282 484.0197@0.8338823 0.8338823 484.0197 108.0508@0.9302795 0.9302795 108.0508 507.0957@0.8344912 0.8344912 507.0957 84.0325@0.92783725 0.92783725 84.0325 760.0954@0.84587586 0.84587586 760.0954 783.1704@0.8518795 0.8518795 783.1704 136.0129@0.8569986 0.8569986 136.0129 599.1835@0.85993266 0.85993266 599.1835 492.0485@0.91956854 0.91956854 492.0485 381.0498@0.8662635 0.8662635 381.0498 621.1645@0.86068016 0.86068016 621.1645 261.0297@0.8646704 0.8646704 261.0297 246.021@0.87301505 0.87301505 246.021 514.0312@0.87038803 0.87038803 514.0312 166.05@0.8713887 0.8713887 166.05 376.9795@0.87418836 0.87418836 376.9795 181.0726@0.8724267 0.8724267 181.0726 537.1054@0.8753907 0.8753907 537.1054 736.3287@0.86593074 0.86593074 736.3287 315.9959@0.8793927 0.8793927 315.9959 601.1964@0.887327 0.887327 601.1964 393.8961@0.88772476 0.88772476 393.8961 510.8939@0.89100623 0.89100623 510.8939 C14 H10 O14 S C21 H36 N2 O3 S2 Norbixin 623.1787@0.89633 0.89633 623.1787 C20 H15 N O4 S2 C13 H7 N O6 S4 296.1195@0.9102469 0.9102469 296.1195 400.2194@0.92768 0.92768 400.2194 m-Salicylic acid - 0.9360621 106.9675@0.96543074 0.96543074 106.9675 219.9756@0.93723685 0.93723685 219.9756 147.974@0.9053622 0.9053622 147.974 411.1678@0.93862575 0.93862575 411.1678 498.2298@1.0133066 1.0133066 498.2298 101.9405@0.9422408 0.9422408 101.9405 397.1533@0.94267833 0.94267833 397.1533 C4 H8 N2 O3 S2 247.9926@0.9647424 0.9647424 247.9926 767.0159@0.98172677 0.98172677 767.0159 168.0307@0.9722578 0.9722578 168.0307 170.0899@0.9685793 0.9685793 170.0899 414.0837@0.98124266 0.98124266 414.0837 981.0181@0.984218 0.984218 981.0181 967.008@0.9715701 0.9715701 967.008 807.9925@1.0617104 1.0617104 807.9925 C21 H17 N5 O19 S2 863.4405@0.9920885 0.9920885 863.4405 472.3027@0.9893176 0.9893176 472.3027 328.0714@0.9924508 0.9924508 328.0714 636.4227@1.0640179 1.0640179 636.4227 488.3114@1.0720668 1.0720668 488.3114 375.874@0.9911969 0.9911969 375.874 397.046@1.0145981 1.0145981 397.046 522.087@1.0156472 1.0156472 522.087 C25 H39 N15 O2 C34 H45 Cl N4 O6 S 166.0431@1.018282 1.018282 166.0431 120.1359@1.0196595 1.0196595 120.1359 120.0438@0.94189 0.94189 120.0438 618.4136@1.0149276 1.0149276 618.4136 C27 H8 N6 O2 444.2555@1.0297483 1.0297483 444.2555 616.3833@1.0241282 1.0241282 616.3833 472.2567@1.0150305 1.0150305 472.2567 226.0218@1.0252899 1.0252899 226.0218 432.2477@1.0252491 1.0252491 432.2477 374.2424@1.0417145 1.0417145 374.2424 451.0726@1.023373 1.023373 451.0726 75.9986@1.0196701 1.0196701 75.9986 406.2616@1.1773983 1.1773983 406.2616 181.0444@1.034627 1.034627 181.0444 541.2704@1.0293751 1.0293751 541.2704 632.3886@1.0277839 1.0277839 632.3886 579.3365@1.0312487 1.0312487 579.3365 374.0937@1.0322124 1.0322124 374.0937 C27 H42 Cl2 N4 495.2739@1.0323963 1.0323963 495.2739 C39 H34 Cl2 N2 O4 661.4178@1.0319173 1.0319173 661.4178 637.4008@1.0321085 1.0321085 637.4008 C25 H39 N7 O6 416.2292@1.0341588 1.0341588 416.2292 668.2276@1.0377588 1.0377588 668.2276 631.3808@1.0333298 1.0333298 631.3808 508.2976@1.0340463 1.0340463 508.2976 375.2053@1.0348814 1.0348814 375.2053 440.1508@1.0340403 1.0340403 440.1508 534.4476@1.0331755 1.0331755 534.4476 525.2808@1.0367724 1.0367724 525.2808 284.2692@1.0328304 1.0328304 284.2692 450.2245@1.0353771 1.0353771 450.2245 478.258@1.0373414 1.0373414 478.258 507.2946@1.0365865 1.0365865 507.2946 686.1692@1.0272473 1.0272473 686.1692 652.387@1.0359448 1.0359448 652.387 420.0563@1.0334736 1.0334736 420.0563 C28 H51 Cl O3 S2 376.199@1.0425134 1.0425134 376.199 688.1646@1.0350727 1.0350727 688.1646 502.2598@1.046346 1.046346 502.2598 378.2349@1.0992657 1.0992657 378.2349 410.1691@1.0360285 1.0360285 410.1691 C13 H17 Cl N6 O3 S C25 H34 N8 O5 514.2634@1.0375254 1.0375254 514.2634 364.2196@1.0540764 1.0540764 364.2196 296.1455@1.0380268 1.0380268 296.1455 412.1245@1.0361881 1.0361881 412.1245 414.2717@1.038452 1.038452 414.2717 662.4237@1.0374875 1.0374875 662.4237 478.3778@1.0425574 1.0425574 478.3778 C7 H9 N3 S 410.0166@1.0424778 1.0424778 410.0166 512.237@1.0429709 1.0429709 512.237 C21 H46 Cl2 N4 O6 421.9431@1.0424776 1.0424776 421.9431 582.4906@1.0477405 1.0477405 582.4906 240.1314@1.0503372 1.0503372 240.1314 224.8665@1.0360378 1.0360378 224.8665 388.0148@1.0460594 1.0460594 388.0148 C5 H5 N3 S3 396.3046@1.0506485 1.0506485 396.3046 330.0948@1.0458733 1.0458733 330.0948 398.3393@1.0479711 1.0479711 398.3393 581.4961@1.049124 1.049124 581.4961 222.8634@1.0474731 1.0474731 222.8634 430.2724@1.0625521 1.0625521 430.2724 651.4071@1.0488987 1.0488987 651.4071 101.9408@1.0682214 1.0682214 101.9408 455.9096@1.0483817 1.0483817 455.9096 C43 H54 N2 O S 437.34@1.0563041 1.0563041 437.34 C16 H32 N2 O2 S 686.3791@1.131591 1.131591 686.3791 606.246@1.045303 1.045303 606.246 476.3705@1.0482742 1.0482742 476.3705 595.3263@1.0472957 1.0472957 595.3263 462.3421@1.0542091 1.0542091 462.3421 187.9407@1.0386664 1.0386664 187.9407 584.7622@1.0490991 1.0490991 584.7622 499.3819@1.0498837 1.0498837 499.3819 188.9485@1.0761487 1.0761487 188.9485 220.1818@1.0571799 1.0571799 220.1818 C24 H43 Cl O C26 H49 Cl N2 O 496.1991@1.0599198 1.0599198 496.1991 109.0293@1.0645583 1.0645583 109.0293 1alpha,2beta,25-trihydroxy-19-norvitamin D3 / 1alpha,2beta,25-trihydroxy-19-norcholecalciferol 448.2031@1.0608042 1.0608042 448.2031 499.2296@1.057385 1.057385 499.2296 200.1687@1.0654545 1.0654545 200.1687 524.4244@1.0646924 1.0646924 524.4244 266.1761@1.0635701 1.0635701 266.1761 594.3315@1.057013 1.057013 594.3315 618.4729@1.0595499 1.0595499 618.4729 544.3997@1.1039929 1.1039929 544.3997 408.3071@1.0581343 1.0581343 408.3071 Aminosalicylic acid C19 H28 Cl3 N O S3 224.1628@1.0656708 1.0656708 224.1628 Spheroidene 416.2568@1.0733136 1.0733136 416.2568 346.2324@1.1277044 1.1277044 346.2324 166.0577@1.066491 1.066491 166.0577 593.3304@1.0734707 1.0734707 593.3304 485.0273@1.0631133 1.0631133 485.0273 515.9373@1.0722393 1.0722393 515.9373 607.4513@1.0683888 1.0683888 607.4513 516.3764@1.0784354 1.0784354 516.3764 480.3473@1.0818498 1.0818498 480.3473 297.2368@1.0720875 1.0720875 297.2368 447.0989@1.087989 1.087989 447.0989 614.5074@1.0722198 1.0722198 614.5074 27-nor-5b-cholestane-3a,7a,12a,24,25-pentol 152.047@1.068096 1.068096 152.047 Anhydrorhodovibrin 581.4387@1.0829915 1.0829915 581.4387 615.4722@1.0746357 1.0746357 615.4722 394.286@1.0815327 1.0815327 394.286 608.4617@1.0905416 1.0905416 608.4617 (24S)-1alpha,24-dihydroxy-22-oxavitamin D3 / (24S)-1alpha,24-dihydroxy-22-oxacholecalciferol 724.5965@1.0710772 1.0710772 724.5965 613.4906@1.0813558 1.0813558 613.4906 342.2461@1.1200254 1.1200254 342.2461 535.0639@1.0845288 1.0845288 535.0639 389.2332@1.0935092 1.0935092 389.2332 C22 H24 Cl3 N7 634.4439@1.0764343 1.0764343 634.4439 500.3444@1.0843502 1.0843502 500.3444 102.0315@1.0744972 1.0744972 102.0315 436.326@1.079108 1.079108 436.326 616.4174@1.0799829 1.0799829 616.4174 398.2961@1.0971771 1.0971771 398.2961 460.3159@1.0986286 1.0986286 460.3159 3alpha,7alpha,12alpha-Trihydroxy-24-methyl-5beta-cholest-23-en-26-oic acid 153.0388@1.0632187 1.0632187 153.0388 531.35@1.0796896 1.0796896 531.35 428.2941@1.0856868 1.0856868 428.2941 413.32@1.0895281 1.0895281 413.32 372.3227@1.0913701 1.0913701 372.3227 498.3568@1.11653 1.11653 498.3568 400.312@1.0971011 1.0971011 400.312 738.6063@1.090004 1.090004 738.6063 144.114@1.0797625 1.0797625 144.114 440.3484@1.100046 1.100046 440.3484 136.0454@1.094505 1.094505 136.0454 370.283@1.0916562 1.0916562 370.283 590.4307@1.1076798 1.1076798 590.4307 588.4008@1.0767508 1.0767508 588.4008 562.4107@1.1177481 1.1177481 562.4107 696.5617@1.083729 1.083729 696.5617 356.2726@1.1203827 1.1203827 356.2726 572.3669@1.1121475 1.1121475 572.3669 368.2588@1.1041701 1.1041701 368.2588 580.4405@1.1011901 1.1011901 580.4405 710.5683@1.0933979 1.0933979 710.5683 C11 H20 N6 120.0438@1.0595601 1.0595601 120.0438 154.026@1.2404146 1.2404146 154.026 208.026@1.0943981 1.0943981 208.026 474.3246@1.0895222 1.0895222 474.3246 684.4857@1.0943981 1.0943981 684.4857 560.3741@1.1034054 1.1034054 560.3741 187.223@1.0960076 1.0960076 187.223 504.3571@1.093314 1.093314 504.3571 339.2288@1.1004119 1.1004119 339.2288 698.5041@1.0953985 1.0953985 698.5041 261.026@1.0920045 1.0920045 261.026 348.2368@1.1045539 1.1045539 348.2368 231.0199@1.0960072 1.0960072 231.0199 426.0903@1.0817032 1.0817032 426.0903 346.2718@1.1010826 1.1010826 346.2718 548.3894@1.1027081 1.1027081 548.3894 744.1964@1.0965075 1.0965075 744.1964 424.3169@1.108697 1.108697 424.3169 668.511@1.0951343 1.0951343 668.511 C11 H14 O2 S2 602.388@1.0947636 1.0947636 602.388 174.07@1.0985088 1.0985088 174.07 159.0456@1.0970078 1.0970078 159.0456 186.1041@1.100478 1.100478 186.1041 171.0814@1.1007305 1.1007305 171.0814 418.0684@1.0980084 1.0980084 418.0684 170.0726@1.1011034 1.1011034 170.0726 168.0619@1.0983996 1.0983996 168.0619 C35 H64 Cl2 N2 560.1111@1.0985088 1.0985088 560.1111 553.3877@1.1101387 1.1101387 553.3877 200.0836@1.1000097 1.1000097 200.0836 218.0899@1.1078147 1.1078147 218.0899 355.2543@1.0993999 1.0993999 355.2543 499.3486@1.1037135 1.1037135 499.3486 213.0114@1.0539899 1.0539899 213.0114 480.8288@1.1000097 1.1000097 480.8288 C5 H9 N O2 S 143.0502@1.0995092 1.0995092 143.0502 460.1897@1.1000094 1.1000094 460.1897 379.1776@1.09381 1.09381 379.1776 298.0755@1.0975838 1.0975838 298.0755 344.2341@1.1249015 1.1249015 344.2341 176.0825@1.0990088 1.0990088 176.0825 318.2113@1.0819446 1.0819446 318.2113 264.2008@1.1203521 1.1203521 264.2008 384.2784@1.1129795 1.1129795 384.2784 564.425@1.1241148 1.1241148 564.425 142.0785@1.1015103 1.1015103 142.0785 394.2826@1.1061738 1.1061738 394.2826 780.5179@1.1126559 1.1126559 780.5179 114.9482@1.0795252 1.0795252 114.9482 570.4165@1.1225417 1.1225417 570.4165 C14 H26 N12 186.9546@1.1010098 1.1010098 186.9546 434.883@1.1030114 1.1030114 434.883 312.1916@1.1025109 1.1025109 312.1916 438.8792@1.1020105 1.1020105 438.8792 588.095@1.1025109 1.1025109 588.095 546.3794@1.1143571 1.1143571 546.3794 376.105@1.0970567 1.0970567 376.105 559.1046@1.1035116 1.1035116 559.1046 607.4236@1.1034014 1.1034014 607.4236 456.3446@1.1134516 1.1134516 456.3446 185.0468@1.1000088 1.1000088 185.0468 417.0335@1.1030109 1.1030109 417.0335 478.3463@1.1049795 1.1049795 478.3463 431.0401@1.1035113 1.1035113 431.0401 556.126@1.0123202 1.0123202 556.126 163.8458@1.1396534 1.1396534 163.8458 544.3322@1.114138 1.114138 544.3322 246.9543@1.164277 1.164277 246.9543 330.0185@1.1086732 1.1086732 330.0185 644.2964@1.1076949 1.1076949 644.2964 604.3977@1.0900462 1.0900462 604.3977 382.2571@1.1213757 1.1213757 382.2571 332.187@1.1212012 1.1212012 332.187 600.3614@1.1079329 1.1079329 600.3614 357.2646@1.105512 1.105512 357.2646 527.3799@1.1190817 1.1190817 527.3799 390.9347@1.1069865 1.1069865 390.9347 194.0957@1.1150643 1.1150643 194.0957 574.3598@1.1085141 1.1085141 574.3598 376.2504@1.1089014 1.1089014 376.2504 304.2085@1.1095148 1.1095148 304.2085 196.0087@1.1094035 1.1094035 196.0087 216.0786@1.1085141 1.1085141 216.0786 358.2106@1.1122253 1.1122253 358.2106 576.401@1.1237689 1.1237689 576.401 450.1851@1.1103786 1.1103786 450.1851 374.2133@1.1160214 1.1160214 374.2133 840.2443@1.1150179 1.1150179 840.2443 399.2392@1.1196501 1.1196501 399.2392 423.2522@1.1154058 1.1154058 423.2522 400.2572@1.0617789 1.0617789 400.2572 202.1024@1.1195214 1.1195214 202.1024 422.2899@1.1267673 1.1267673 422.2899 387.2762@1.1125159 1.1125159 387.2762 618.3604@1.1107979 1.1107979 618.3604 276.1742@1.1144319 1.1144319 276.1742 C18 H41 Cl N8 O 386.295@1.1272521 1.1272521 386.295 292.1678@1.123669 1.123669 292.1678 326.0857@1.1327351 1.1327351 326.0857 426.1498@1.0932335 1.0932335 426.1498 414.2915@1.1406325 1.1406325 414.2915 398.2603@1.1270123 1.1270123 398.2603 3E,5E-tridecadienoic acid 375.0925@1.122022 1.122022 375.0925 169.9974@1.089352 1.089352 169.9974 C14 H29 Cl O S 530.3635@1.1065373 1.1065373 530.3635 220.1794@1.0776954 1.0776954 220.1794 466.1141@1.1228516 1.1228516 466.1141 385.2278@1.1055019 1.1055019 385.2278 416.2715@1.0820049 1.0820049 416.2715 522.369@1.1287729 1.1287729 522.369 477.3161@1.1336515 1.1336515 477.3161 432.1973@1.1201947 1.1201947 432.1973 422.1652@1.1315378 1.1315378 422.1652 525.3513@1.1254094 1.1254094 525.3513 519.2993@1.1240227 1.1240227 519.2993 258.8253@1.1315337 1.1315337 258.8253 449.2994@1.1343194 1.1343194 449.2994 568.413@1.12816 1.12816 568.413 354.2293@1.1370656 1.1370656 354.2293 520.3582@1.1361027 1.1361027 520.3582 268.3248@1.1354845 1.1354845 268.3248 528.3911@1.1363239 1.1363239 528.3911 348.2078@1.0971708 1.0971708 348.2078 113.9924@0.9953987 0.9953987 113.9924 855.5704@1.1310272 1.1310272 855.5704 396.1649@1.1505232 1.1505232 396.1649 174.0178@1.1367235 1.1367235 174.0178 C15 H29 Cl N6 388.9567@1.1270237 1.1270237 388.9567 529.3942@1.1372019 1.1372019 529.3942 378.2253@1.079449 1.079449 378.2253 388.2157@1.1343747 1.1343747 388.2157 516.3152@1.1375209 1.1375209 516.3152 609.3213@1.1340287 1.1340287 609.3213 428.2724@1.1344126 1.1344126 428.2724 623.3048@1.1350293 1.1350293 623.3048 380.2326@1.1255819 1.1255819 380.2326 182.1163@1.1487699 1.1487699 182.1163 356.2412@1.1297631 1.1297631 356.2412 486.3463@1.0832762 1.0832762 486.3463 122.0695@1.1413891 1.1413891 122.0695 238.1253@1.1445136 1.1445136 238.1253 625.3009@1.1374137 1.1374137 625.3009 173.0516@1.1400324 1.1400324 173.0516 404.2557@1.1496196 1.1496196 404.2557 552.395@1.149473 1.149473 552.395 841.549@1.1390314 1.1390314 841.549 446.2981@1.180482 1.180482 446.2981 470.317@1.1843852 1.1843852 470.317 767.0151@1.1117892 1.1117892 767.0151 660.3911@1.1414152 1.1414152 660.3911 867.0102@1.1178613 1.1178613 867.0102 Phenol - 1.1552136 C00146 262.0806@1.1503367 1.1503367 262.0806 92.0616@1.1439478 1.1439478 92.0616 502.1836@1.148798 1.148798 502.1836 338.2053@1.0797577 1.0797577 338.2053 70.0034@1.0414883 1.0414883 70.0034 212.1241@1.1468165 1.1468165 212.1241 202.127@1.1624261 1.1624261 202.127 78.0464@1.1405245 1.1405245 78.0464 290.1769@1.1673687 1.1673687 290.1769 581.2517@1.1539987 1.1539987 581.2517 583.2491@1.1504185 1.1504185 583.2491 C40 H32 N8 O S 501.3279@1.155751 1.155751 501.3279 120.0437@1.1375034 1.1375034 120.0437 827.5178@1.1595433 1.1595433 827.5178 113.9927@1.1716107 1.1716107 113.9927 567.238@1.1652712 1.1652712 567.238 368.2321@1.1358738 1.1358738 368.2321 813.5006@1.1620092 1.1620092 813.5006 981.0188@1.1338036 1.1338036 981.0188 675.3315@1.1620445 1.1620445 675.3315 159.089@1.1625447 1.1625447 159.089 799.4848@1.1650262 1.1650262 799.4848 487.3132@1.1677755 1.1677755 487.3132 550.3102@1.1654241 1.1654241 550.3102 509.3001@1.1217039 1.1217039 509.3001 342.1225@1.1654241 1.1654241 342.1225 388.3133@1.1680484 1.1680484 388.3133 785.4712@1.1670475 1.1670475 785.4712 272.1609@1.2346519 1.2346519 272.1609 C21 H17 N5 O19 S2 - 1.0799644 348.1282@1.1695492 1.1695492 348.1282 555.2262@1.1684252 1.1684252 555.2262 361.1085@1.17249 1.17249 361.1085 147.0566@1.1710497 1.1710497 147.0566 360.1226@1.1742728 1.1742728 360.1226 490.3306@1.1816553 1.1816553 490.3306 553.2271@1.1705492 1.1705492 553.2271 131.0728@1.179492 1.179492 131.0728 334.1859@1.174045 1.174045 334.1859 256.1348@1.180443 1.180443 256.1348 187.1109@1.1744275 1.1744275 187.1109 Embelin - 1.0988984 360.2472@1.1338902 1.1338902 360.2472 340.2058@1.1720698 1.1720698 340.2058 473.2966@1.1126553 1.1126553 473.2966 494.3237@1.174473 1.174473 494.3237 598.24@1.1829437 1.1829437 598.24 C10 H28 N6 O S2 354.2222@1.1622766 1.1622766 354.2222 298.1591@1.2058551 1.2058551 298.1591 686.3848@1.13808 1.13808 686.3848 232.9384@1.1394587 1.1394587 232.9384 432.3@1.1814301 1.1814301 432.3 187.9409@1.165297 1.165297 187.9409 81.9714@1.1003612 1.1003612 81.9714 590.2901@1.1824305 1.1824305 590.2901 314.135@1.1644607 1.1644607 314.135 402.9352@1.2023294 1.2023294 402.9352 242.094@1.2316451 1.2316451 242.094 214.1243@1.2187289 1.2187289 214.1243 366.2333@1.1703004 1.1703004 366.2333 389.2638@1.1855581 1.1855581 389.2638 585.2454@1.188163 1.188163 585.2454 660.3648@1.1860585 1.1860585 660.3648 470.2904@1.1855581 1.1855581 470.2904 188.1135@1.2008098 1.2008098 188.1135 450.2848@1.1928641 1.1928641 450.2848 584.2597@1.1757277 1.1757277 584.2597 554.2888@1.1915098 1.1915098 554.2888 480.314@1.1922174 1.1922174 480.314 681.4048@1.1860583 1.1860583 681.4048 440.2811@1.1870592 1.1870592 440.2811 702.4194@1.1810428 1.1810428 702.4194 434.2741@1.1911906 1.1911906 434.2741 674.3815@1.1922499 1.1922499 674.3815 605.304@1.1874324 1.1874324 605.304 346.2274@1.135585 1.135585 346.2274 344.1956@1.1399683 1.1399683 344.1956 464.3068@1.1676517 1.1676517 464.3068 384.1886@1.1778573 1.1778573 384.1886 646.2871@1.1884327 1.1884327 646.2871 217.9923@1.1890603 1.1890603 217.9923 378.2422@1.1341176 1.1341176 378.2422 424.2416@1.1908199 1.1908199 424.2416 484.2934@1.1937983 1.1937983 484.2934 510.2598@1.1894331 1.1894331 510.2598 460.2766@1.187379 1.187379 460.2766 333.2149@1.1922659 1.1922659 333.2149 311.9035@1.190061 1.190061 311.9035 151.0631@1.190746 1.190746 151.0631 208.1082@1.1549563 1.1549563 208.1082 504.3138@1.1904335 1.1904335 504.3138 284.2686@1.1900607 1.1900607 284.2686 282.118@1.1900607 1.1900607 282.118 439.2992@1.1952157 1.1952157 439.2992 483.2962@1.193924 1.193924 483.2962 217.0407@1.1949075 1.1949075 217.0407 426.2339@1.1959838 1.1959838 426.2339 184.0801@1.1895602 1.1895602 184.0801 256.2371@1.1512799 1.1512799 256.2371 481.2843@1.1941653 1.1941653 481.2843 446.2757@1.1769073 1.1769073 446.2757 454.2745@1.1861699 1.1861699 454.2745 570.2885@1.0490832 1.0490832 570.2885 477.2486@1.1191368 1.1191368 477.2486 445.1143@1.200378 1.200378 445.1143 590.1115@1.1980748 1.1980748 590.1115 362.2076@1.1882874 1.1882874 362.2076 391.0804@1.194435 1.194435 391.0804 130.0387@1.1986263 1.1986263 130.0387 C19 H21 N O 377.1037@1.1803433 1.1803433 377.1037 C30 H27 Cl N14 O2 856.9845@1.2049117 1.2049117 856.9845 93.9344@1.2091668 1.2091668 93.9344 483.0959@1.2181051 1.2181051 483.0959 183.0361@1.2130743 1.2130743 183.0361 326.0925@1.2065835 1.2065835 326.0925 362.0787@1.2154429 1.2154429 362.0787 120.1353@1.2235842 1.2235842 120.1353 120.0438@1.2091651 1.2091651 120.0438 706.9966@1.1671394 1.1671394 706.9966 981.0179@1.2116007 1.2116007 981.0179 101.9406@1.2928493 1.2928493 101.9406 983.9938@1.2846129 1.2846129 983.9938 196.1089@1.2479694 1.2479694 196.1089 425.1952@1.2416867 1.2416867 425.1952 310.0812@1.2260197 1.2260197 310.0812 184.0805@1.2941253 1.2941253 184.0805 106.9675@1.1552974 1.1552974 106.9675 334.1758@1.2843033 1.2843033 334.1758 313.1784@1.2326363 1.2326363 313.1784 120.0438@1.2811853 1.2811853 120.0438 294.1819@1.2882797 1.2882797 294.1819 341.2088@1.2726756 1.2726756 341.2088 70.0034@1.2029667 1.2029667 70.0034 340.2055@1.3094907 1.3094907 340.2055 187.0212@1.3227861 1.3227861 187.0212 706.9956@1.3213762 1.3213762 706.9956 186.0848@1.3215442 1.3215442 186.0848 377.103@1.3166361 1.3166361 377.103 867.0103@1.406744 1.406744 867.0103 154.0411@1.3042686 1.3042686 154.0411 342.019@1.3171302 1.3171302 342.019 312.1747@1.3079458 1.3079458 312.1747 120.0438@1.3363428 1.3363428 120.0438 487.3122@1.3356469 1.3356469 487.3122 113.9927@1.2882612 1.2882612 113.9927 243.0977@1.3269031 1.3269031 243.0977 184.1377@1.3664353 1.3664353 184.1377 70.0034@1.3711255 1.3711255 70.0034 Imidazolone - 1.3811468 C06195 97.9671@1.374366 1.374366 97.9671 202.0464@1.4292269 1.4292269 202.0464 324.95@1.3894353 1.3894353 324.95 106.9675@1.3859762 1.3859762 106.9675 518.1788@1.3896099 1.3896099 518.1788 C25 H30 N4 O2 S2 alpha-hydroxyisobutyrate 596.0305@1.3867917 1.3867917 596.0305 532.1946@1.3926792 1.3926792 532.1946 563.2545@1.3315179 1.3315179 563.2545 184.1364@1.3863062 1.3863062 184.1364 62.9959@1.4018346 1.4018346 62.9959 202.9641@1.4172558 1.4172558 202.9641 113.9927@1.3737434 1.3737434 113.9927 326.19@1.448066 1.448066 326.19 294.0886@1.430899 1.430899 294.0886 188.9482@1.4671419 1.4671419 188.9482 340.2059@1.4185172 1.4185172 340.2059 185.0238@1.3861637 1.3861637 185.0238 144.0432@1.4445329 1.4445329 144.0432 202.0331@1.319244 1.319244 202.0331 120.0436@1.4482282 1.4482282 120.0436 208.0589@1.4529258 1.4529258 208.0589 569.2492@1.5051093 1.5051093 569.2492 113.9928@1.445807 1.445807 113.9928 306.0454@1.4894432 1.4894432 306.0454 981.0174@1.3900476 1.3900476 981.0174 183.1985@1.49245 1.49245 183.1985 98.0139@1.4909763 1.4909763 98.0139 C6 H13 Cl O2 S C31 H31 N3 O6 798.099@1.4982767 1.4982767 798.099 140.1324@1.496879 1.496879 140.1324 366.0758@1.5051922 1.5051922 366.0758 555.2334@1.5060289 1.5060289 555.2334 385.0711@1.5008353 1.5008353 385.0711 C32 H37 N S3 Naltrexone-3-glucuronide 434.0635@1.5135369 1.5135369 434.0635 509.228@1.5023773 1.5023773 509.228 117.9353@1.428573 1.428573 117.9353 413.0742@1.5012842 1.5012842 413.0742 70.0035@1.5155293 1.5155293 70.0035 106.0521@1.531408 1.531408 106.0521 294.1813@1.5356861 1.5356861 294.1813 981.0181@1.4489992 1.4489992 981.0181 62.996@1.5141633 1.5141633 62.996 84.0326@1.5027809 1.5027809 84.0326 461.1136@1.5398172 1.5398172 461.1136 806.9904@1.4665293 1.4665293 806.9904 956.976@1.5489405 1.5489405 956.976 146.0574@1.5482761 1.5482761 146.0574 981.0183@1.5365522 1.5365522 981.0183 120.1354@1.4950439 1.4950439 120.1354 120.0436@1.5811955 1.5811955 120.0436 706.9961@1.5449376 1.5449376 706.9961 256.8278@1.64462 1.64462 256.8278 113.9927@1.6207213 1.6207213 113.9927 388.063@1.6039034 1.6039034 388.063 334.1008@1.6126524 1.6126524 334.1008 222.8494@1.627489 1.627489 222.8494 90.0316@1.6286727 1.6286727 90.0316 340.2054@1.5574572 1.5574572 340.2054 312.1747@1.5505984 1.5505984 312.1747 202.0346@1.6365081 1.6365081 202.0346 84.0325@1.5940981 1.5940981 84.0325 326.1903@1.5958252 1.5958252 326.1903 298.1597@1.597397 1.597397 298.1597 143.95@1.5464486 1.5464486 143.95 70.0034@1.6212565 1.6212565 70.0034 101.9406@1.6240819 1.6240819 101.9406 212.095@1.6260393 1.6260393 212.095 132.0436@1.6382211 1.6382211 132.0436 806.9905@1.5855649 1.5855649 806.9905 981.0158@1.6197443 1.6197443 981.0158 113.9927@1.680798 1.680798 113.9927 4,6-dioxoheptanoic acid 93.0324@1.7477151 1.7477151 93.0324 188.9481@1.8165752 1.8165752 188.9481 120.0438@1.713186 1.713186 120.0438 120.135@1.7052346 1.7052346 120.135 967.008@1.6745571 1.6745571 967.008 256.0783@1.8008174 1.8008174 256.0783 981.0149@1.7987189 1.7987189 981.0149 984.996@1.7373008 1.7373008 984.996 C13 H15 Cl N2 O S 158.0441@1.7826056 1.7826056 158.0441 120.0437@1.75358 1.75358 120.0437 220.0338@1.8847804 1.8847804 220.0338 125.0471@1.9261236 1.9261236 125.0471 204.0345@1.869603 1.869603 204.0345 968.5526@1.9099963 1.9099963 968.5526 967.008@1.9123137 1.9123137 967.008 883.9994@1.9271797 1.9271797 883.9994 983.9958@1.982578 1.982578 983.9958 246.0741@1.939483 1.939483 246.0741 PYROGALLIN 84.0327@1.9548901 1.9548901 84.0327 806.9908@1.8691895 1.8691895 806.9908 152.0368@1.9486319 1.9486319 152.0368 220.065@1.9519113 1.9519113 220.065 226.0368@1.9519602 1.9519602 226.0368 706.9958@1.9286469 1.9286469 706.9958 285.2368@1.9719743 1.9719743 285.2368 294.066@1.962205 1.962205 294.066 969.0095@1.8825567 1.8825567 969.0095 136.9013@1.9734826 1.9734826 136.9013 212.0904@1.7840276 1.7840276 212.0904 Purine - 1.9813408 C00465 115.0364@1.9517143 1.9517143 115.0364 183.039@1.9788672 1.9788672 183.039 239.0564@1.9643459 1.9643459 239.0564 5-[2-(hydroxymethyl)-5-methylphenoxy]-2,2-dimethyl-Pentanoic acid (Gemfibrozil M4) 858.979@1.9728436 1.9728436 858.979 140.033@1.9786948 1.9786948 140.033 271.2129@1.9571124 1.9571124 271.2129 957.6605@2.0307772 2.0307772 957.6605 Gibberellin A9 C11863 158.0443@1.9818156 1.9818156 158.0443 159.0281@2.0428627 2.0428627 159.0281 297.1054@1.9906993 1.9906993 297.1054 312.0486@2.0334387 2.0334387 312.0486 276.0951@2.0106533 2.0106533 276.0951 956.979@1.9943876 1.9943876 956.979 294.1103@2.0005972 2.0005972 294.1103 957.6039@2.07878 2.07878 957.6039 466.1673@2.0138264 2.0138264 466.1673 856.9814@2.013214 2.013214 856.9814 2-Deoxyglucose C16 H33 N3 O13 S 611.1519@2.0192707 2.0192707 611.1519 93.935@2.0233312 2.0233312 93.935 C30 H20 N8 O C25 H50 N12 O S4 Glutathione, oxidized C00127 95.9319@2.0232034 2.0232034 95.9319 C22 H38 Cl N O6 S3 426.1521@2.0110016 2.0110016 426.1521 C29 H25 Cl N4 O5 959.3888@2.0378165 2.0378165 959.3888 C26 H31 Cl2 N3 O12 C17 H27 Cl2 N O4 C43 H21 Cl N2 O3 C25 H11 N5 O C18 H17 Cl N4 O3 Nedocromil C07255 484.1026@2.02971 2.02971 484.1026 C19 H25 Cl2 N5 O2 S 7-Deoxyadriamycinone 692.9804@1.9973552 1.9973552 692.9804 806.9906@2.029903 2.029903 806.9906 C8 H9 N5 O2 858.9798@2.0539677 2.0539677 858.9798 C4 H16 N4 - 1.9870111 120.0436@2.0060833 2.0060833 120.0436 330.1597@2.0514581 2.0514581 330.1597 341.2089@2.0331554 2.0331554 341.2089 956.9791@2.0411084 2.0411084 956.9791 136.9014@2.029536 2.029536 136.9014 141.0196@2.0126085 2.0126085 141.0196 311.0518@2.032558 2.032558 311.0518 113.9927@2.0034938 2.0034938 113.9927 484.1063@2.037219 2.037219 484.1063 Imidazolone - 2.0479496 C06195 158.0437@2.076253 2.076253 158.0437 93.9352@2.1044283 2.1044283 93.9352 C16 H26 O3 S - 2.0724347 95.9322@2.0834277 2.0834277 95.9322 959.9756@2.132106 2.132106 959.9756 101.9406@2.025938 2.025938 101.9406 290.1709@2.1031513 2.1031513 290.1709 100.0519@2.111158 2.111158 100.0519 327.1931@2.046805 2.046805 327.1931 956.9786@2.1182609 2.1182609 956.9786 323.068@2.1658015 2.1658015 323.068 312.1749@2.1440334 2.1440334 312.1749 158.0439@2.139736 2.139736 158.0439 269.0685@2.1429574 2.1429574 269.0685 C30 H40 N2 O4 S2 324.0535@2.1464381 2.1464381 324.0535 141.0302@2.1554735 2.1554735 141.0302 956.9788@2.1737218 2.1737218 956.9788 200.0621@2.1608856 2.1608856 200.0621 856.9815@2.1737144 2.1737144 856.9815 956.9787@2.2724578 2.2724578 956.9787 184.0554@2.2281945 2.2281945 184.0554 116.0227@2.1699193 2.1699193 116.0227 343.1459@2.2472537 2.2472537 343.1459 958.3496@2.1541176 2.1541176 958.3496 C4 O3 202.0345@2.1665504 2.1665504 202.0345 131.0656@2.3275874 2.3275874 131.0656 140.9998@2.373626 2.373626 140.9998 236.0647@2.3833005 2.3833005 236.0647 484.2665@2.4053593 2.4053593 484.2665 957.517@2.4231508 2.4231508 957.517 467.1013@2.4394956 2.4394956 467.1013 224.0158@2.4914093 2.4914093 224.0158 137.889@2.428652 2.428652 137.889 484.266@2.4598958 2.4598958 484.266 137.8932@2.5614538 2.5614538 137.8932 856.9805@2.4493144 2.4493144 856.9805 116.0429@2.603351 2.603351 116.0429 220.1122@2.5579753 2.5579753 220.1122 95.9323@2.4744456 2.4744456 95.9323 137.898@2.7297933 2.7297933 137.898 856.9817@2.6555915 2.6555915 856.9817 93.9353@2.5153499 2.5153499 93.9353 219.1076@2.5725448 2.5725448 219.1076 959.9758@2.5834866 2.5834866 959.9758 95.9322@2.6551182 2.6551182 95.9322 469.0981@2.642075 2.642075 469.0981 219.1055@2.631993 2.631993 219.1055 959.9751@2.7113447 2.7113447 959.9751 93.9353@2.65706 2.65706 93.9353 956.9786@2.6620586 2.6620586 956.9786 93.9353@2.697102 2.697102 93.9353 180.0633@2.7103286 2.7103286 180.0633 71.9536@2.674887 2.674887 71.9536 73.9506@2.7385058 2.7385058 73.9506 497.2786@2.7433143 2.7433143 497.2786 956.9789@2.7489765 2.7489765 956.9789 362.0144@2.7880747 2.7880747 362.0144 283.0405@2.8071256 2.8071256 283.0405 135.896@2.8171577 2.8171577 135.896 856.9818@2.7400002 2.7400002 856.9818 93.9351@2.8093884 2.8093884 93.9351 95.9323@2.7723584 2.7723584 95.9323 471.0886@2.7895732 2.7895732 471.0886 180.0628@2.8295906 2.8295906 180.0628 315.104@2.8332145 2.8332145 315.104 121.0455@2.7979672 2.7979672 121.0455 179.0439@2.8590856 2.8590856 179.0439 199.9615@2.8563707 2.8563707 199.9615 349.9858@2.8691642 2.8691642 349.9858 292.0276@2.881293 2.881293 292.0276 212.0705@2.8691638 2.8691638 212.0705 606.035@2.8736663 2.8736663 606.035 117.9351@2.7908456 2.7908456 117.9351 100.9329@2.7836952 2.7836952 100.9329 70.0034@2.8100674 2.8100674 70.0034 93.0326@2.8958194 2.8958194 93.0326 138.0416@2.7645686 2.7645686 138.0416 C15 H15 Cl N2 O S 84.0325@2.8880312 2.8880312 84.0325 349.9862@2.9352133 2.9352133 349.9862 234.066@2.9406688 2.9406688 234.066 856.9788@2.9392152 2.9392152 856.9788 327.1929@2.8016727 2.8016727 327.1929 158.9379@2.920917 2.920917 158.9379 212.0712@2.962226 2.962226 212.0712 116.0224@2.8205364 2.8205364 116.0224 154.8752@2.9496524 2.9496524 154.8752 137.8979@2.916589 2.916589 137.8979 274.0811@2.9476833 2.9476833 274.0811 180.0612@2.979288 2.979288 180.0612 312.1745@2.9603872 2.9603872 312.1745 486.2801@3.0522752 3.0522752 486.2801 159.0865@3.0632088 3.0632088 159.0865 391.0818@3.1003036 3.1003036 391.0818 167.0252@3.1075077 3.1075077 167.0252 274.0809@3.0708518 3.0708518 274.0809 5beta;-CHOLANIC ACID-3alpha;, 12alpha;-DIOL N-(2-SULPHOETHYL)-AMIDE 217.0938@3.0947766 3.0947766 217.0938 137.0828@3.139326 3.139326 137.0828 981.0141@3.0094054 3.0094054 981.0141 967.008@2.9635441 2.9635441 967.008 968.74@3.1523137 3.1523137 968.74 692.9804@3.2424052 3.2424052 692.9804 257.0655@3.1817172 3.1817172 257.0655 274.081@3.1938982 3.1938982 274.081 135.9@3.2067616 3.2067616 135.9 959.974@3.117262 3.117262 959.974 967.008@3.1321259 3.1321259 967.008 5beta;-CHOLANIC ACID-3alpha;, 12alpha;-DIOL N-(2-SULPHOETHYL)-AMIDE - 3.2322028 159.0884@3.3057249 3.3057249 159.0884 500.2967@3.2067776 3.2067776 500.2967 856.9762@3.332395 3.332395 856.9762 125.0224@3.4510255 3.4510255 125.0224 130.0603@3.4051173 3.4051173 130.0603 867.0097@3.4904644 3.4904644 867.0097 406.1245@3.5050185 3.5050185 406.1245 983.9933@3.3942974 3.3942974 983.9933 806.99@3.513396 3.513396 806.99 706.9956@3.4027293 3.4027293 706.9956 256.8285@3.522999 3.522999 256.8285 150.0497@3.5494642 3.5494642 150.0497 967.0079@3.6440322 3.6440322 967.0079 706.9962@3.6266816 3.6266816 706.9962 983.993@3.6101081 3.6101081 983.993 177.0457@3.595072 3.595072 177.0457 139.0621@3.6680913 3.6680913 139.0621 585.1779@3.6635895 3.6635895 585.1779 256.8281@3.632357 3.632357 256.8281 195.0522@3.5998807 3.5998807 195.0522 256.8278@3.7681859 3.7681859 256.8278 70.0034@3.7695806 3.7695806 70.0034 117.9354@3.8733287 3.8733287 117.9354 956.9755@3.783709 3.783709 956.9755 856.9784@3.891629 3.891629 856.9784 979.9802@3.988945 3.988945 979.9802 958.9724@3.8503702 3.8503702 958.9724 139.063@3.9761996 3.9761996 139.063 856.9799@3.9836638 3.9836638 856.9799 118.0626@3.94307 3.94307 118.0626 934.9968@4.014996 4.014996 934.9968 406.1304@4.0457206 4.0457206 406.1304 856.9796@4.039685 4.039685 856.9796 967.008@4.0426855 4.0426855 967.008 405.1547@4.0467224 4.0467224 405.1547 406.1287@4.041724 4.041724 406.1287 515.2885@4.0503774 4.0503774 515.2885 118.0626@3.9753635 3.9753635 118.0626 451.1601@4.1177125 4.1177125 451.1601 118.0624@3.9647255 3.9647255 118.0624 104.9833@4.1555157 4.1555157 104.9833 217.9411@4.1751575 4.1751575 217.9411 217.9416@4.237678 4.237678 217.9416 284.0895@4.2837734 4.2837734 284.0895 515.2887@4.2928786 4.2928786 515.2887 217.9418@4.3110156 4.3110156 217.9418 858.5217@4.383811 4.383811 858.5217 752.5492@4.387255 4.387255 752.5492 789.5251@4.418563 4.418563 789.5251 104.0471@4.324769 4.324769 104.0471 C37 H77 Cl2 N5 O4 768.545@4.4383526 4.4383526 768.545 120.0436@4.4465876 4.4465876 120.0436 273.0056@4.5125794 4.5125794 273.0056 104.047@4.459745 4.459745 104.047 715.5104@4.5283647 4.5283647 715.5104 230.0759@4.682008 4.682008 230.0759 189.0241@4.6909266 4.6909266 189.0241 104.0471@4.739868 4.739868 104.0471 189.0246@4.8576527 4.8576527 189.0246 131.0582@4.741393 4.741393 131.0582 216.0612@4.8275766 4.8275766 216.0612 175.0086@4.8021946 4.8021946 175.0086 216.0606@4.978149 4.978149 216.0606 132.0194@4.7952385 4.7952385 132.0194 156.9589@4.7790785 4.7790785 156.9589 188.049@4.7006764 4.7006764 188.049 188.049@4.8862214 4.8862214 188.049 188.0484@4.9229364 4.9229364 188.0484 202.0451@4.827032 4.827032 202.0451 C9 H5 N O S - 5.0027227 226.0057@4.9443183 4.9443183 226.0057 222.0187@4.918895 4.918895 222.0187 188.0492@5.044238 5.044238 188.0492 217.9416@4.933269 4.933269 217.9416 875.564@4.9933167 4.9933167 875.564 202.0448@5.0319877 5.0319877 202.0448 120.1351@5.017202 5.017202 120.1351 90.0316@4.9194465 4.9194465 90.0316 120.0436@5.015959 5.015959 120.0436 104.047@4.8927813 4.8927813 104.047 841.6013@5.0243297 5.0243297 841.6013 841.5964@5.02853 5.02853 841.5964 463.1827@5.040709 5.040709 463.1827 294.1813@5.0297904 5.0297904 294.1813 857.607@5.0400424 5.0400424 857.607 104.047@5.0176067 5.0176067 104.047 843.6028@5.0524616 5.0524616 843.6028 827.5638@5.088104 5.088104 827.5638 867.01@5.079102 5.079102 867.01 116.0326@5.1341343 5.1341343 116.0326 188.0474@5.1111374 5.1111374 188.0474 104.047@5.087031 5.087031 104.047 775.5318@5.1525164 5.1525164 775.5318 120.1351@5.153197 5.153197 120.1351 120.0436@5.154671 5.154671 120.0436 90.0316@5.1144214 5.1144214 90.0316 827.5626@5.127652 5.127652 827.5626 777.5475@5.172769 5.172769 777.5475 Taurine C00245 202.0449@5.1897264 5.1897264 202.0449 188.0479@5.4119544 5.4119544 188.0479 158.0184@5.1679845 5.1679845 158.0184 182.0014@5.1712675 5.1712675 182.0014 249.967@5.394342 5.394342 249.967 226.0058@5.3583302 5.3583302 226.0058 156.9588@5.171688 5.171688 156.9588 90.0316@5.4278817 5.4278817 90.0316 222.0187@5.3314404 5.3314404 222.0187 158.0185@5.3833885 5.3833885 158.0185 671.9061@5.4170523 5.4170523 671.9061 C10 H6 S - 5.6023016 C8 H3 Cl O2 S 281.9138@5.4935617 5.4935617 281.9138 304.006@5.464113 5.464113 304.006 C11 H14 O2 S2 - 5.518472 156.9586@5.517504 5.517504 156.9586 327.0943@5.5869718 5.5869718 327.0943 C9 H2 N2 O5 S - 5.618499 226.0062@5.5830126 5.5830126 226.0062 91.0337@5.4388013 5.4388013 91.0337 622.3311@5.6081443 5.6081443 622.3311 120.0436@5.603157 5.603157 120.0436 120.1355@5.5656977 5.5656977 120.1355 154.0718@5.6372957 5.6372957 154.0718 181.9945@5.6627913 5.6627913 181.9945 202.0447@5.6572123 5.6572123 202.0447 156.9589@5.6679835 5.6679835 156.9589 C16 H2 O2 - 5.677347 307.1124@5.6967206 5.6967206 307.1124 C9 H2 N2 O5 S - 5.7571797 132.0194@5.6789722 5.6789722 132.0194 120.0438@5.6952734 5.6952734 120.0438 120.1351@5.661579 5.661579 120.1351 327.0938@5.7703323 5.7703323 327.0938 90.0316@5.7006254 5.7006254 90.0316 120.0436@5.780211 5.780211 120.0436 120.1355@5.7395434 5.7395434 120.1355 175.0086@5.7728915 5.7728915 175.0086 199.0814@5.77229 5.77229 199.0814 285.0253@5.8282857 5.8282857 285.0253 156.9591@5.8201995 5.8201995 156.9591 100.9327@5.978592 5.978592 100.9327 175.0086@5.8849955 5.8849955 175.0086 244.9743@5.8048034 5.8048034 244.9743 156.9588@5.9145374 5.9145374 156.9588 828.6303@5.935991 5.935991 828.6303 202.0453@5.7637362 5.7637362 202.0453 244.9744@5.945039 5.945039 244.9744 776.5989@6.0068617 6.0068617 776.5989 156.9586@6.026776 6.026776 156.9586 371.1424@6.043415 6.043415 371.1424 120.0436@6.1999483 6.1999483 120.0436 120.135@6.1839185 6.1839185 120.135 90.0316@5.8563313 5.8563313 90.0316 202.0456@6.0475097 6.0475097 202.0456 688.5474@6.068974 6.068974 688.5474 244.9745@6.0360174 6.0360174 244.9745 718.5219@6.1215153 6.1215153 718.5219 244.9741@6.1489606 6.1489606 244.9741 202.0451@6.086998 6.086998 202.0451 156.959@6.279382 6.279382 156.959 202.0444@6.2755604 6.2755604 202.0444 244.9745@6.3333077 6.3333077 244.9745 90.0317@6.063854 6.063854 90.0317 90.0316@6.153852 6.153852 90.0316 956.9755@6.383253 6.383253 956.9755 244.9744@6.423218 6.423218 244.9744 C26 H39 N13 O2 C24 H39 N13 O2 569.3631@6.3994946 6.3994946 569.3631 90.0316@6.3898096 6.3898096 90.0316 C10 H8 Cl2 N2 C3 H5 Cl N4 120.1351@6.4478054 6.4478054 120.1351 120.0436@6.455354 6.455354 120.0436 90.0316@6.453094 6.453094 90.0316 C12 H10 O S - 6.457378 541.6179@6.463967 6.463967 541.6179 C24 H37 N13 O2 90.0317@6.523252 6.523252 90.0317 202.0449@6.523363 6.523363 202.0449 202.0446@6.531502 6.531502 202.0446 104.9836@6.4533954 6.4533954 104.9836 202.0447@6.8431864 6.8431864 202.0447 90.0316@6.669338 6.669338 90.0316 147.9801@6.7523584 6.7523584 147.9801 104.9836@6.6322384 6.6322384 104.9836 146.0692@6.8680415 6.8680415 146.0692 89.0474@6.8761764 6.8761764 89.0474 90.0316@6.8264494 6.8264494 90.0316 90.0317@7.156096 7.156096 90.0317 104.9834@7.46737 7.46737 104.9834 175.9628@8.189278 8.189278 175.9628 304.0053@11.227234 11.227234 304.0053 302.0079@11.166162 11.166162 302.0079 217.9412@11.227706 11.227706 217.9412 219.9389@11.444921 11.444921 219.9389 806.9899@11.584683 11.584683 806.9899 706.9947@11.518863 11.518863 706.9947 867.011@11.5549 11.5549 867.011 302.0073@11.54588 11.54588 302.0073 967.008@12.9670725 12.9670725 967.008 103.9556@12.770532 12.770532 103.9556 103.956@12.961502 12.961502 103.956 103.9556@13.144851 13.144851 103.9556 207.9793@13.050032 13.050032 207.9793 181.9802@13.147752 13.147752 181.9802 207.9797@12.9978485 12.9978485 207.9797 147.9461@13.03021 13.03021 147.9461 207.9798@13.335775 13.335775 207.9798 103.956@13.33795 13.33795 103.956 222.8497@0.6939302 0.6939302 222.8497 70.0033@0.7216372 0.7216372 70.0033 106.9673@0.6790311 0.6790311 106.9673 934.9965@0.73822165 0.73822165 934.9965 158.9379@0.66183215 0.66183215 158.9379 706.9962@0.6821163 0.6821163 706.9962 970.0106@0.71086854 0.71086854 970.0106 692.9811@0.70108813 0.70108813 692.9811 311.9853@0.6957569 0.6957569 311.9853 558.2982@0.69981307 0.69981307 558.2982 230.034@0.70616907 0.70616907 230.034 847.0894@0.7073225 0.7073225 847.0894 422.211@0.71227723 0.71227723 422.211 241.0915@0.71871626 0.71871626 241.0915 125.043@0.7117776 0.7117776 125.043 382.1785@0.7150231 0.7150231 382.1785 330.1473@0.7188117 0.7188117 330.1473 453.0746@0.7151864 0.7151864 453.0746 255.9883@0.73407316 0.73407316 255.9883 536.06@0.7178358 0.7178358 536.06 166.0625@0.71940196 0.71940196 166.0625 400.1946@0.7725273 0.7725273 400.1946 806.99@0.74478525 0.74478525 806.99 706.996@0.75356185 0.75356185 706.996 386.1703@0.7368598 0.7368598 386.1703 402.1594@0.72767526 0.72767526 402.1594 316.1318@0.7394352 0.7394352 316.1318 286.847@0.737438 0.737438 286.847 211.9541@0.7376686 0.7376686 211.9541 179.887@0.7882727 0.7882727 179.887 383.1971@0.74487025 0.74487025 383.1971 693.1255@0.7468729 0.7468729 693.1255 499.935@0.7420696 0.7420696 499.935 981.7338@0.7672409 0.7672409 981.7338 243.1133@0.7506628 0.7506628 243.1133 313.1576@0.7498768 0.7498768 313.1576 369.1813@0.753882 0.753882 369.1813 330.1461@0.74446875 0.74446875 330.1461 362.0114@0.75369805 0.75369805 362.0114 789.1175@0.75271803 0.75271803 789.1175 379.0385@0.75480783 0.75480783 379.0385 189.1309@0.75894755 0.75894755 189.1309 356.1634@0.7598278 0.7598278 356.1634 355.1665@0.7608911 0.7608911 355.1665 189.1747@0.75975305 0.75975305 189.1747 288.1166@0.760677 0.760677 288.1166 244.0416@0.75619096 0.75619096 244.0416 230.0953@0.77089584 0.77089584 230.0953 228.0781@0.7470005 0.7470005 228.0781 484.2471@0.7704035 0.7704035 484.2471 341.1528@0.77400583 0.77400583 341.1528 286.3216@0.77591074 0.77591074 286.3216 156.9127@0.7669206 0.7669206 156.9127 386.1534@0.779868 0.779868 386.1534 290.0688@0.77841413 0.77841413 290.0688 190.1279@0.7818707 0.7818707 190.1279 160.9061@0.7848748 0.7848748 160.9061 114.9186@0.7664085 0.7664085 114.9186 980.7071@0.7708929 0.7708929 980.7071 231.8688@0.78317237 0.78317237 231.8688 286.2641@0.78292024 0.78292024 286.2641 290.8381@0.7888803 0.7888803 290.8381 806.9902@0.8300345 0.8300345 806.9902 200.0512@0.7874261 0.7874261 200.0512 186.0341@0.7914314 0.7914314 186.0341 327.1396@0.7939347 0.7939347 327.1396 257.0943@0.7969941 0.7969941 257.0943 328.1338@0.7950378 0.7950378 328.1338 981.5608@0.7713987 0.7713987 981.5608 492.1472@0.8049023 0.8049023 492.1472 879.9876@0.8281018 0.8281018 879.9876 158.9083@0.81603855 0.81603855 158.9083 247.0694@0.817967 0.817967 247.0694 258.0905@0.8383047 0.8383047 258.0905 341.1964@0.8339884 0.8339884 341.1964 281.1302@0.7944021 0.7944021 281.1302 980.5397@0.77591145 0.77591145 980.5397 980.3702@0.8080373 0.8080373 980.3702 314.1315@0.84295535 0.84295535 314.1315 578.1592@0.8476412 0.8476412 578.1592 C36 H29 N O4 S2 400.1857@0.8455044 0.8455044 400.1857 969.0099@0.7644246 0.7644246 969.0099 301.0254@0.8523185 0.8523185 301.0254 553.1395@0.8545969 0.8545969 553.1395 868.3104@0.8531845 0.8531845 868.3104 99.0319@0.8638086 0.8638086 99.0319 163.1004@0.8639635 0.8639635 163.1004 692.9805@0.8417947 0.8417947 692.9805 369.399@0.86744356 0.86744356 369.399 369.8207@0.86976683 0.86976683 369.8207 368.7471@0.8810096 0.8810096 368.7471 371.4134@0.8870695 0.8870695 371.4134 422.2294@0.87912005 0.87912005 422.2294 796.3927@0.8824403 0.8824403 796.3927 533.1729@0.89002264 0.89002264 533.1729 C29 H30 N6 O2 S2 370.9452@0.893793 0.893793 370.9452 374.1811@0.89507306 0.89507306 374.1811 783.3922@0.90208304 0.90208304 783.3922 438.1672@0.9054756 0.9054756 438.1672 592.233@0.9036978 0.9036978 592.233 755.3408@0.9190485 0.9190485 755.3408 137.898@0.86612266 0.86612266 137.898 158.9106@0.90488666 0.90488666 158.9106 842.296@0.9261843 0.9261843 842.296 396.1943@0.92665416 0.92665416 396.1943 768.3284@0.92448276 0.92448276 768.3284 696.3675@0.9188774 0.9188774 696.3675 686.6841@0.93502367 0.93502367 686.6841 697.2129@0.93832815 0.93832815 697.2129 697.7169@0.9372851 0.9372851 697.7169 96.9593@0.9347279 0.9347279 96.9593 934.2913@0.9350982 0.9350982 934.2913 232.0028@0.96406555 0.96406555 232.0028 454.1509@0.9550982 0.9550982 454.1509 770.3386@0.9491095 0.9491095 770.3386 208.0469@0.949715 0.949715 208.0469 240.255@0.9499548 0.9499548 240.255 179.8838@0.92096394 0.92096394 179.8838 466.1316@0.90935653 0.90935653 466.1316 205.9521@0.9612726 0.9612726 205.9521 161.9634@0.97801375 0.97801375 161.9634 163.9626@0.9581634 0.9581634 163.9626 800.3773@0.96533114 0.96533114 800.3773 316.0975@1.0249903 1.0249903 316.0975 184.0133@0.98274916 0.98274916 184.0133 234.0734@0.99022305 0.99022305 234.0734 430.2009@1.0095768 1.0095768 430.2009 692.9804@0.9639428 0.9639428 692.9804 626.3227@0.9930453 0.9930453 626.3227 806.9905@0.9790268 0.9790268 806.9905 428.1863@0.9753615 0.9753615 428.1863 263.9953@0.992673 0.992673 263.9953 826.3744@1.0097462 1.0097462 826.3744 446.2096@1.0263088 1.0263088 446.2096 577.2421@1.0142456 1.0142456 577.2421 162.9937@0.9752658 0.9752658 162.9937 C6 H7 N O5 S 226.0168@1.02452 1.02452 226.0168 163.9613@1.0207553 1.0207553 163.9613 161.9631@1.0482312 1.0482312 161.9631 597.3381@1.0239583 1.0239583 597.3381 490.0828@1.0266848 1.0266848 490.0828 451.9327@1.0184554 1.0184554 451.9327 301.0802@1.0242234 1.0242234 301.0802 634.3849@1.0610368 1.0610368 634.3849 534.3042@1.0296258 1.0296258 534.3042 494.2542@1.0242234 1.0242234 494.2542 629.3365@1.0301749 1.0301749 629.3365 350.2371@1.0528411 1.0528411 350.2371 608.3432@1.0314292 1.0314292 608.3432 578.3332@1.0312648 1.0312648 578.3332 486.2936@1.0461527 1.0461527 486.2936 615.3451@1.0345342 1.0345342 615.3451 432.2375@1.026154 1.026154 432.2375 307.1763@1.0291063 1.0291063 307.1763 538.2514@1.0272638 1.0272638 538.2514 556.3021@1.0341377 1.0341377 556.3021 513.1926@1.0302328 1.0302328 513.1926 514.2693@1.0331001 1.0331001 514.2693 468.1373@1.0337747 1.0337747 468.1373 563.4843@1.0358592 1.0358592 563.4843 675.4088@1.0554967 1.0554967 675.4088 676.4178@1.0534861 1.0534861 676.4178 501.1174@1.0331258 1.0331258 501.1174 375.2003@1.0345185 1.0345185 375.2003 454.1568@1.0332373 1.0332373 454.1568 555.2956@1.0332373 1.0332373 555.2956 333.2685@1.034404 1.034404 333.2685 590.3167@1.0877815 1.0877815 590.3167 499.1217@1.0313873 1.0313873 499.1217 289.1225@1.0357778 1.0357778 289.1225 770.3351@1.0342757 1.0342757 770.3351 354.1932@1.028496 1.028496 354.1932 594.3067@1.0301946 1.0301946 594.3067 511.2931@1.0287678 1.0287678 511.2931 621.3665@1.0564591 1.0564591 621.3665 510.1995@1.0378773 1.0378773 510.1995 282.8736@1.0393841 1.0393841 282.8736 584.8211@1.0430822 1.0430822 584.8211 201.9599@1.0460801 1.0460801 201.9599 233.0653@1.0392467 1.0392467 233.0653 438.342@1.052749 1.052749 438.342 622.3631@1.0482808 1.0482808 622.3631 454.3715@1.038905 1.038905 454.3715 C25 H47 Cl N2 S2 794.3297@1.039252 1.039252 794.3297 212.1423@1.0670446 1.0670446 212.1423 338.1937@1.0396641 1.0396641 338.1937 531.4284@1.0408274 1.0408274 531.4284 361.2191@1.0422513 1.0422513 361.2191 C10 H18 N6 503.4021@1.0459225 1.0459225 503.4021 613.2343@1.0399771 1.0399771 613.2343 188.1028@1.0414916 1.0414916 188.1028 376.1978@1.0527573 1.0527573 376.1978 374.1878@1.0276055 1.0276055 374.1878 526.3993@1.0628386 1.0628386 526.3993 173.9986@1.0477303 1.0477303 173.9986 226.0643@1.0491259 1.0491259 226.0643 400.2485@1.0486997 1.0486997 400.2485 378.1744@1.0472592 1.0472592 378.1744 460.3399@1.0560951 1.0560951 460.3399 373.1822@1.0236841 1.0236841 373.1822 425.3533@1.0472592 1.0472592 425.3533 614.2934@1.0568302 1.0568302 614.2934 113.9445@1.0502996 1.0502996 113.9445 430.2556@1.0625497 1.0625497 430.2556 117.9353@1.0502824 1.0502824 117.9353 599.5035@1.0517273 1.0517273 599.5035 394.292@1.0678515 1.0678515 394.292 437.1357@1.0513012 1.0513012 437.1357 448.7886@1.051747 1.051747 448.7886 568.31@1.0544077 1.0544077 568.31 850.5298@1.0478128 1.0478128 850.5298 566.3223@1.0512654 1.0512654 566.3223 974.6112@1.0512654 1.0512654 974.6112 247.0816@1.0445749 1.0445749 247.0816 292.1966@1.083564 1.083564 292.1966 408.3171@1.0586455 1.0586455 408.3171 419.1931@1.0384833 1.0384833 419.1931 978.6438@1.0584115 1.0584115 978.6438 491.0524@1.0553495 1.0553495 491.0524 342.2066@1.0505754 1.0505754 342.2066 979.6436@1.0538051 1.0538051 979.6436 960.6383@1.0566133 1.0566133 960.6383 980.6563@1.0590358 1.0590358 980.6563 441.2276@1.0570819 1.0570819 441.2276 250.179@1.0819714 1.0819714 250.179 282.1786@1.0807953 1.0807953 282.1786 306.0467@1.0603149 1.0603149 306.0467 495.3969@1.0846272 1.0846272 495.3969 254.1428@1.1273961 1.1273961 254.1428 588.42@1.0623332 1.0623332 588.42 637.4541@1.0694515 1.0694515 637.4541 463.033@1.0593138 1.0593138 463.033 454.363@1.0608426 1.0608426 454.363 638.5079@1.0630673 1.0630673 638.5079 C27 H57 Cl N4 O3 525.4216@1.0627407 1.0627407 525.4216 145.0204@1.0618237 1.0618237 145.0204 537.4079@1.0672905 1.0672905 537.4079 615.4996@1.0753878 1.0753878 615.4996 449.0865@1.0692936 1.0692936 449.0865 327.1951@1.1066673 1.1066673 327.1951 466.6269@1.0645087 1.0645087 466.6269 222.8556@1.0760543 1.0760543 222.8556 650.4503@1.082512 1.082512 650.4503 786.5275@1.0459634 1.0459634 786.5275 752.4721@1.0653229 1.0653229 752.4721 904.6009@1.0713317 1.0713317 904.6009 621.423@1.0758384 1.0758384 621.423 447.1949@1.0649203 1.0649203 447.1949 185.0103@1.0687299 1.0687299 185.0103 563.4344@1.0733073 1.0733073 563.4344 514.4008@1.0763048 1.0763048 514.4008 854.5538@1.0783422 1.0783422 854.5538 858.5835@1.0793781 1.0793781 858.5835 389.0388@1.0773063 1.0773063 389.0388 812.5599@1.093481 1.093481 812.5599 342.2697@1.0805578 1.0805578 342.2697 194.1155@1.0783079 1.0783079 194.1155 622.4415@1.119731 1.119731 622.4415 485.1681@1.0783079 1.0783079 485.1681 4-dodecynoic acid 417.0814@1.0894132 1.0894132 417.0814 800.524@1.0803111 1.0803111 800.524 896.5824@1.0813127 1.0813127 896.5824 878.5924@1.1028647 1.1028647 878.5924 816.5629@1.0813127 1.0813127 816.5629 776.5294@1.0821892 1.0821892 776.5294 832.5649@1.1086599 1.1086599 832.5649 828.5544@1.0865183 1.0865183 828.5544 513.4063@1.0833157 1.0833157 513.4063 455.1409@1.0870831 1.0870831 455.1409 764.5257@1.0819923 1.0819923 764.5257 179.8853@1.087166 1.087166 179.8853 432.3207@1.1595728 1.1595728 432.3207 428.2805@1.0962352 1.0962352 428.2805 874.5792@1.08335 1.08335 874.5792 556.4394@1.0629289 1.0629289 556.4394 298.1593@1.045455 1.045455 298.1593 844.5715@1.0771234 1.0771234 844.5715 C19 H43 Cl N4 O3 181.8831@1.0860031 1.0860031 181.8831 868.5475@1.0848522 1.0848522 868.5475 850.5689@1.1245103 1.1245103 850.5689 483.1751@1.0944673 1.0944673 483.1751 156.8808@1.0907154 1.0907154 156.8808 3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oic Acid 485.3757@1.0935268 1.0935268 485.3757 179.0059@1.0871085 1.0871085 179.0059 558.446@1.1081735 1.1081735 558.446 360.2251@1.0659635 1.0659635 360.2251 158.8785@1.0904851 1.0904851 158.8785 240.9471@1.0921025 1.0921025 240.9471 528.3644@1.1058149 1.1058149 528.3644 242.9441@1.0950979 1.0950979 242.9441 437.0891@1.1008424 1.1008424 437.0891 241.0351@1.0933919 1.0933919 241.0351 227.0147@1.0938661 1.0938661 227.0147 196.8176@1.109225 1.109225 196.8176 548.3838@1.1069351 1.1069351 548.3838 324.2178@1.1018323 1.1018323 324.2178 268.1698@1.1013395 1.1013395 268.1698 319.2186@1.097338 1.097338 319.2186 208.0714@1.0983732 1.0983732 208.0714 375.2208@1.1025469 1.1025469 375.2208 242.0473@1.0984163 1.0984163 242.0473 250.1519@1.1076726 1.1076726 250.1519 426.3165@1.0829079 1.0829079 426.3165 292.2011@1.1256813 1.1256813 292.2011 264.1412@1.1223316 1.1223316 264.1412 362.2467@1.1057237 1.1057237 362.2467 C17 H28 Cl2 N2 326.9396@1.1023791 1.1023791 326.9396 328.938@1.1033475 1.1033475 328.938 122.1088@1.1039472 1.1039472 122.1088 455.0252@1.108057 1.108057 455.0252 473.0582@1.1052092 1.1052092 473.0582 400.2354@1.0924665 1.0924665 400.2354 344.2516@1.1275314 1.1275314 344.2516 373.206@1.0858295 1.0858295 373.206 435.0773@1.1096008 1.1096008 435.0773 581.4077@1.0999484 1.0999484 581.4077 358.1861@1.1080297 1.1080297 358.1861 266.0234@1.1088892 1.1088892 266.0234 346.2024@1.1015084 1.1015084 346.2024 578.4338@1.1103723 1.1103723 578.4338 560.2706@1.1062218 1.1062218 560.2706 372.2252@1.098172 1.098172 372.2252 414.2075@1.108185 1.108185 414.2075 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pentanoic acid (Gemfibrozil M1) - 1.1295327 338.2389@1.1342591 1.1342591 338.2389 316.2518@1.1324524 1.1324524 316.2518 168.0795@1.1153601 1.1153601 168.0795 471.0513@1.1103916 1.1103916 471.0513 806.5433@1.1229489 1.1229489 806.5433 509.0007@1.1133635 1.1133635 509.0007 244.1757@1.1288098 1.1288098 244.1757 507.0019@1.1160673 1.1160673 507.0019 584.4414@1.1195451 1.1195451 584.4414 505.3356@1.1143652 1.1143652 505.3356 205.9533@1.1260049 1.1260049 205.9533 410.2943@1.1137476 1.1137476 410.2943 594.4798@1.1280557 1.1280557 594.4798 392.2878@1.163265 1.163265 392.2878 570.4152@1.1210198 1.1210198 570.4152 380.247@1.1282616 1.1282616 380.247 267.152@1.1117911 1.1117911 267.152 220.8521@1.1364427 1.1364427 220.8521 544.3278@1.1166382 1.1166382 544.3278 792.5198@1.1278104 1.1278104 792.5198 Corrinoid C06021 163.0248@1.12241 1.12241 163.0248 969.0096@1.1176748 1.1176748 969.0096 271.1831@1.1256487 1.1256487 271.1831 207.9504@1.014356 1.014356 207.9504 212.1391@1.1178578 1.1178578 212.1391 270.191@1.1243159 1.1243159 270.191 C29 H50 N4 O4 342.2679@1.1279185 1.1279185 342.2679 588.3026@1.1084864 1.1084864 588.3026 382.2482@1.1423581 1.1423581 382.2482 309.1976@1.1303908 1.1303908 309.1976 94.0777@1.1319249 1.1319249 94.0777 164.0843@1.1360292 1.1360292 164.0843 474.3021@1.12701 1.12701 474.3021 405.0188@1.1343555 1.1343555 405.0188 245.1916@1.1323941 1.1323941 245.1916 Gentianine C06525 234.1535@1.1328192 1.1328192 234.1535 566.3641@1.1378913 1.1378913 566.3641 472.9241@1.1208705 1.1208705 472.9241 388.975@1.1377319 1.1377319 388.975 174.01@1.1295961 1.1295961 174.01 401.0099@1.1354303 1.1354303 401.0099 369.057@1.1364319 1.1364319 369.057 368.0564@1.137793 1.137793 368.0564 558.2449@1.1377127 1.1377127 558.2449 494.3507@1.1511424 1.1511424 494.3507 268.9201@1.1374022 1.1374022 268.9201 367.0443@1.1364319 1.1364319 367.0443 562.2736@1.1335791 1.1335791 562.2736 396.2588@1.1449574 1.1449574 396.2588 409.0602@1.1374335 1.1374335 409.0602 254.1389@1.172615 1.172615 254.1389 376.2402@1.1242986 1.1242986 376.2402 182.1299@1.1404383 1.1404383 182.1299 442.3096@1.103951 1.103951 442.3096 556.4073@1.1199459 1.1199459 556.4073 472.3109@1.1523236 1.1523236 472.3109 414.9758@1.1414399 1.1414399 414.9758 376.9916@1.1449453 1.1449453 376.9916 378.9989@1.1439438 1.1439438 378.9989 170.1303@1.1386007 1.1386007 170.1303 374.9755@1.1469483 1.1469483 374.9755 421.2828@1.1454151 1.1454151 421.2828 258.1606@1.1712188 1.1712188 258.1606 336.1185@1.1437453 1.1437453 336.1185 276.1344@1.1474183 1.1474183 276.1344 334.1952@1.1128992 1.1128992 334.1952 412.2848@1.1478653 1.1478653 412.2848 506.3506@1.1705042 1.1705042 506.3506 292.1653@1.1312369 1.1312369 292.1653 214.1392@1.1530371 1.1530371 214.1392 386.9622@1.1499529 1.1499529 386.9622 338.1977@1.0549157 1.0549157 338.1977 460.2616@1.1459777 1.1459777 460.2616 304.1663@1.1416618 1.1416618 304.1663 215.1505@1.1988276 1.1988276 215.1505 212.0308@1.0682342 1.0682342 212.0308 286.1349@1.0890054 1.0890054 286.1349 300.1205@1.1317414 1.1317414 300.1205 394.261@1.1499141 1.1499141 394.261 208.1384@1.1442693 1.1442693 208.1384 583.2265@1.1492975 1.1492975 583.2265 490.3427@1.1820678 1.1820678 490.3427 236.1254@1.1544297 1.1544297 236.1254 372.8725@1.1549609 1.1549609 372.8725 464.3399@1.1582408 1.1582408 464.3399 600.2501@1.1554313 1.1554313 600.2501 548.3412@1.1366112 1.1366112 548.3412 460.9602@1.1569641 1.1569641 460.9602 344.2673@1.1610596 1.1610596 344.2673 210.0206@1.1849542 1.1849542 210.0206 462.3243@1.1671667 1.1671667 462.3243 302.1375@1.1732706 1.1732706 302.1375 203.0093@1.1599689 1.1599689 203.0093 248.1023@1.1624427 1.1624427 248.1023 212.1358@1.1376256 1.1376256 212.1358 302.2036@1.1649196 1.1649196 302.2036 206.1263@1.123517 1.123517 206.1263 362.9452@1.1669798 1.1669798 362.9452 262.1116@1.1669798 1.1669798 262.1116 464.2027@1.1668634 1.1668634 464.2027 308.1609@1.1674508 1.1674508 308.1609 692.981@1.109377 1.109377 692.981 806.9903@1.1099447 1.1099447 806.9903 163.96@1.14044 1.14044 163.96 278.8702@1.1679814 1.1679814 278.8702 200.1036@1.2526273 1.2526273 200.1036 280.8669@1.1276487 1.1276487 280.8669 114.1041@1.1749923 1.1749923 114.1041 126.1015@1.1551828 1.1551828 126.1015 508.3518@1.1902096 1.1902096 508.3518 222.0963@1.1490874 1.1490874 222.0963 242.0955@1.2541223 1.2541223 242.0955 170.1025@1.1762211 1.1762211 170.1025 336.2156@1.1614287 1.1614287 336.2156 330.185@1.1703624 1.1703624 330.185 158.0938@1.1781241 1.1781241 158.0938 452.2712@1.1910546 1.1910546 452.2712 450.3071@1.186772 1.186772 450.3071 514.3046@1.1888542 1.1888542 514.3046 282.1387@1.1594324 1.1594324 282.1387 579.2479@1.1935669 1.1935669 579.2479 C24 H52 Cl2 N2 O2 548.3243@1.1885065 1.1885065 548.3243 438.2965@1.2124593 1.2124593 438.2965 492.3371@1.190579 1.190579 492.3371 171.9964@1.1736821 1.1736821 171.9964 481.2919@1.1934767 1.1934767 481.2919 506.3304@1.133997 1.133997 506.3304 402.221@1.1968414 1.1968414 402.221 333.2309@1.1990118 1.1990118 333.2309 203.1503@1.2000784 1.2000784 203.1503 422.1926@1.1990926 1.1990926 422.1926 412.1653@1.2014335 1.2014335 412.1653 482.3175@1.1952783 1.1952783 482.3175 115.1002@1.2013146 1.2013146 115.1002 229.1645@1.1964401 1.1964401 229.1645 412.2434@1.1994874 1.1994874 412.2434 390.9762@1.1792921 1.1792921 390.9762 388.9731@1.2385936 1.2385936 388.9731 254.1199@1.2471075 1.2471075 254.1199 252.1338@1.2035085 1.2035085 252.1338 188.1222@1.2138839 1.2138839 188.1222 126.0994@1.2606046 1.2606046 126.0994 156.1114@1.2648407 1.2648407 156.1114 158.0931@1.2641354 1.2641354 158.0931 180.1122@1.2357025 1.2357025 180.1122 252.1305@1.3006722 1.3006722 252.1305 182.1275@1.2391529 1.2391529 182.1275 692.9805@1.2849482 1.2849482 692.9805 806.9903@1.2966641 1.2966641 806.9903 202.1178@1.3333671 1.3333671 202.1178 300.1247@1.2093462 1.2093462 300.1247 217.0415@1.3101912 1.3101912 217.0415 422.1973@1.2329115 1.2329115 422.1973 159.0278@1.2804776 1.2804776 159.0278 272.1438@1.3285614 1.3285614 272.1438 224.1042@1.3126577 1.3126577 224.1042 232.0028@1.3364514 1.3364514 232.0028 158.0921@1.3287407 1.3287407 158.0921 200.0847@1.3382564 1.3382564 200.0847 182.0235@1.3452678 1.3452678 182.0235 172.0738@1.3492291 1.3492291 172.0738 224.105@1.472469 1.472469 224.105 243.1086@1.3575119 1.3575119 243.1086 692.9803@1.4191152 1.4191152 692.9803 969.7288@1.4784654 1.4784654 969.7288 156.1119@1.3898246 1.3898246 156.1119 114.0634@1.3898246 1.3898246 114.0634 310.0516@1.3900278 1.3900278 310.0516 368.0446@1.4179032 1.4179032 368.0446 229.0961@1.4020417 1.4020417 229.0961 518.1804@1.4148679 1.4148679 518.1804 172.07@1.3980445 1.3980445 172.07 280.2044@1.4424295 1.4424295 280.2044 514.2066@1.4409028 1.4409028 514.2066 979.9803@1.4344279 1.4344279 979.9803 245.9821@1.4690374 1.4690374 245.9821 414.0744@1.4594587 1.4594587 414.0744 168.0388@1.4425972 1.4425972 168.0388 180.1094@1.4836253 1.4836253 180.1094 389.0453@1.470095 1.470095 389.0453 146.1582@1.4724803 1.4724803 146.1582 84.0548@1.4719796 1.4719796 84.0548 351.077@1.4774888 1.4774888 351.077 123.0074@1.4900814 1.4900814 123.0074 270.1405@1.4940162 1.4940162 270.1405 765.2809@1.4990398 1.4990398 765.2809 787.2657@1.5017827 1.5017827 787.2657 128.0767@1.5080309 1.5080309 128.0767 231.0757@1.5090326 1.5090326 231.0757 C5 H6 N4 O4 143.0328@1.4966092 1.4966092 143.0328 108.0388@1.4314477 1.4314477 108.0388 414.079@1.524059 1.524059 414.079 105.1368@1.5295771 1.5295771 105.1368 421.0983@1.5410967 1.5410967 421.0983 407.0525@1.5319432 1.5319432 407.0525 216.2533@1.5346444 1.5346444 216.2533 113.0225@1.5435688 1.5435688 113.0225 270.1392@1.5661336 1.5661336 270.1392 105.136@1.5791568 1.5791568 105.136 98.0729@1.591623 1.591623 98.0729 102.0314@1.5978849 1.5978849 102.0314 256.0969@1.608933 1.608933 256.0969 88.0524@1.6010315 1.6010315 88.0524 160.0734@1.58102 1.58102 160.0734 404.142@1.6072066 1.6072066 404.142 260.9973@1.624237 1.624237 260.9973 582.245@1.6223027 1.6223027 582.245 187.9413@1.5686346 1.5686346 187.9413 232.9384@1.6264037 1.6264037 232.9384 192.052@1.6350257 1.6350257 192.052 118.05@1.6337557 1.6337557 118.05 152.0201@1.6678143 1.6678143 152.0201 137.8979@1.6459944 1.6459944 137.8979 356.1048@1.6135987 1.6135987 356.1048 244.0697@1.7577524 1.7577524 244.0697 218.09@1.7073858 1.7073858 218.09 258.0779@1.8247349 1.8247349 258.0779 324.1402@1.7345917 1.7345917 324.1402 332.1261@1.7439461 1.7439461 332.1261 130.0435@1.827141 1.827141 130.0435 218.0991@1.7534623 1.7534623 218.0991 350.131@1.751459 1.751459 350.131 204.0758@1.7654902 1.7654902 204.0758 129.0472@1.7755082 1.7755082 129.0472 216.2025@1.7755082 1.7755082 216.2025 218.0875@1.7825207 1.7825207 218.0875 304.0949@1.8110623 1.8110623 304.0949 206.0224@1.860006 1.860006 206.0224 174.0495@1.8881736 1.8881736 174.0495 219.0505@1.901344 1.901344 219.0505 304.0969@1.9858978 1.9858978 304.0969 261.0668@1.9150834 1.9150834 261.0668 173.0541@1.8826857 1.8826857 173.0541 245.0548@1.9781201 1.9781201 245.0548 262.0679@1.9148939 1.9148939 262.0679 219.054@1.9247589 1.9247589 219.054 261.0706@1.9222548 1.9222548 261.0706 304.0935@1.9629221 1.9629221 304.0935 231.0847@1.9371414 1.9371414 231.0847 194.058@1.9357959 1.9357959 194.058 303.0964@1.9377809 1.9377809 303.0964 188.0503@2.0187523 2.0187523 188.0503 132.0236@1.9392836 1.9392836 132.0236 218.063@1.9466699 1.9466699 218.063 203.9709@1.7796872 1.7796872 203.9709 188.0998@1.9607748 1.9607748 188.0998 129.0464@1.9451475 1.9451475 129.0464 131.0358@1.9442923 1.9442923 131.0358 216.2009@1.9458138 1.9458138 216.2009 244.1108@1.9477981 1.9477981 244.1108 230.0938@1.9479042 1.9479042 230.0938 233.0907@1.94948 1.94948 233.0907 304.0079@1.9518245 1.9518245 304.0079 259.0877@1.9563127 1.9563127 259.0877 288.139@1.9867994 1.9867994 288.139 528.224@1.9054569 1.9054569 528.224 270.1115@1.958837 1.958837 270.1115 958.6521@2.0275617 2.0275617 958.6521 514.2081@1.9153208 1.9153208 514.2081 252.0323@1.9603198 1.9603198 252.0323 296.0403@1.9663298 1.9663298 296.0403 295.0443@1.9633251 1.9633251 295.0443 370.135@2.0499837 2.0499837 370.135 314.1559@1.973342 1.973342 314.1559 184.0223@1.9808055 1.9808055 184.0223 91.9935@1.9738928 1.9738928 91.9935 137.8978@2.0197403 2.0197403 137.8978 958.4305@2.0354247 2.0354247 958.4305 299.1617@2.0220373 2.0220373 299.1617 319.125@1.971213 1.971213 319.125 202.047@2.030489 2.030489 202.047 320.1141@2.0139353 2.0139353 320.1141 296.1069@2.0154142 2.0154142 296.1069 288.137@2.027576 2.027576 288.137 398.0951@2.0199063 2.0199063 398.0951 398.1594@2.0344748 2.0344748 398.1594 313.1778@2.0467198 2.0467198 313.1778 474.3531@2.114345 2.114345 474.3531 390.1511@2.0189443 2.0189443 390.1511 582.2431@2.0131462 2.0131462 582.2431 712.094@2.0254312 2.0254312 712.094 270.1097@2.0109072 2.0109072 270.1097 588.2926@2.0130212 2.0130212 588.2926 448.1575@2.0190222 2.0190222 448.1575 592.3947@2.1454806 2.1454806 592.3947 196.0562@2.0460994 2.0460994 196.0562 586.376@2.03695 2.03695 586.376 364.1142@2.0254314 2.0254314 364.1142 363.1177@2.0284364 2.0284364 363.1177 201.0592@2.0067668 2.0067668 201.0592 Ser Trp His 131.0327@2.0339708 2.0339708 131.0327 117.0367@2.031474 2.031474 117.0367 184.0218@2.0371225 2.0371225 184.0218 C7 H9 N O6 586.2775@2.0479958 2.0479958 586.2775 314.1223@2.0359201 2.0359201 314.1223 188.0514@1.9727898 1.9727898 188.0514 303.0986@2.056985 2.056985 303.0986 217.074@2.05601 2.05601 217.074 296.0365@2.0554829 2.0554829 296.0365 390.1581@2.060017 2.060017 390.1581 261.0709@2.0629952 2.0629952 261.0709 214.0783@2.0654993 2.0654993 214.0783 216.0817@2.041351 2.041351 216.0817 582.2443@2.0720384 2.0720384 582.2443 316.1136@2.0442677 2.0442677 316.1136 131.0315@2.066502 2.066502 131.0315 202.0403@2.0603426 2.0603426 202.0403 601.2884@2.0770197 2.0770197 601.2884 315.1257@2.079023 2.079023 315.1257 357.099@2.0875552 2.0875552 357.099 252.0287@2.0820282 2.0820282 252.0287 115.0374@2.0600455 2.0600455 115.0374 251.032@2.0930753 2.0930753 251.032 590.3143@2.101084 2.101084 590.3143 148.07@2.019503 2.019503 148.07 588.2914@2.1095738 2.1095738 588.2914 183.0387@2.0538387 2.0538387 183.0387 314.118@2.099776 2.099776 314.118 270.0727@2.1556952 2.1556952 270.0727 356.1013@2.11994 2.11994 356.1013 270.1052@2.2273092 2.2273092 270.1052 356.1005@2.1200678 2.1200678 356.1005 337.1108@2.264721 2.264721 337.1108 967.008@2.29983 2.29983 967.008 270.1103@2.3489697 2.3489697 270.1103 474.3536@2.4728088 2.4728088 474.3536 510.3286@2.3689275 2.3689275 510.3286 292.0975@2.496201 2.496201 292.0975 957.6514@2.5009315 2.5009315 957.6514 218.2127@2.6311994 2.6311994 218.2127 320.0132@2.5852232 2.5852232 320.0132 Lorazepam - 2.7057493 C07082 2,3-Naphthalenedicarboxylic acid C8 H6 N6 S 2,3-Naphthalenedicarboxylic acid - 2.7644236 80.9648@2.7464442 2.7464442 80.9648 511.2599@2.8152301 2.8152301 511.2599 188.9482@2.857165 2.857165 188.9482 158.0433@2.840459 2.840459 158.0433 166.0132@2.8401883 2.8401883 166.0132 984.9971@2.7741098 2.7741098 984.9971 456.1289@2.8622525 2.8622525 456.1289 488.3314@2.8783145 2.8783145 488.3314 370.1336@2.798352 2.798352 370.1336 305.0685@2.8816762 2.8816762 305.0685 106.9673@2.7898574 2.7898574 106.9673 308.0586@2.923686 2.923686 308.0586 370.1325@2.8761065 2.8761065 370.1325 578.378@2.9243736 2.9243736 578.378 984.9971@2.9719062 2.9719062 984.9971 234.065@2.93894 2.93894 234.065 269.0827@2.8975441 2.8975441 269.0827 91.9938@3.0038867 3.0038867 91.9938 135.0674@3.0293818 3.0293818 135.0674 238.1046@3.0318604 3.0318604 238.1046 484.1944@3.1775684 3.1775684 484.1944 342.0789@3.1044362 3.1044362 342.0789 806.9904@3.1514788 3.1514788 806.9904 284.1107@3.1996827 3.1996827 284.1107 806.9899@3.2962275 3.2962275 806.9899 706.996@3.1321292 3.1321292 706.996 692.9809@3.059484 3.059484 692.9809 238.1044@3.0951767 3.0951767 238.1044 692.9798@3.2438889 3.2438889 692.9798 332.1788@3.3335679 3.3335679 332.1788 136.0364@3.4407792 3.4407792 136.0364 579.2501@3.4541678 3.4541678 579.2501 182.078@3.4100134 3.4100134 182.078 692.9806@3.5519984 3.5519984 692.9806 203.1151@3.3154106 3.3154106 203.1151 244.1109@3.449929 3.449929 244.1109 72.0575@3.555217 3.555217 72.0575 244.1106@3.578487 3.578487 244.1106 151.0488@3.796914 3.796914 151.0488 134.0224@3.7949138 3.7949138 134.0224 398.2281@3.8246608 3.8246608 398.2281 447.2959@4.1980615 4.1980615 447.2959 496.2652@3.920088 3.920088 496.2652 156.8807@4.0495496 4.0495496 156.8807 488.3308@4.0467043 4.0467043 488.3308 215.0829@4.0466 4.0466 215.0829 105.0504@4.196921 4.196921 105.0504 466.2544@4.239892 4.239892 466.2544 146.0349@4.541072 4.541072 146.0349 775.5457@4.364175 4.364175 775.5457 510.2452@4.4057426 4.4057426 510.2452 466.2533@4.432998 4.432998 466.2533 723.5164@4.389179 4.389179 723.5164 862.5513@4.4285345 4.4285345 862.5513 863.5553@4.4267197 4.4267197 863.5553 739.5109@4.477659 4.477659 739.5109 116.0472@4.746241 4.746241 116.0472 172.0344@4.837642 4.837642 172.0344 242.0756@4.9158845 4.9158845 242.0756 304.0059@4.9377947 4.9377947 304.0059 258.9897@4.781713 4.781713 258.9897 384.1746@5.014092 5.014092 384.1746 156.0783@5.02661 5.02661 156.0783 242.0751@5.0250635 5.0250635 242.0751 189.1078@5.030051 5.030051 189.1078 849.5471@5.0378056 5.0378056 849.5471 286.1019@5.0465574 5.0465574 286.1019 118.062@5.0182376 5.0182376 118.062 873.5619@5.0966296 5.0966296 873.5619 804.9884@5.095423 5.095423 804.9884 847.5887@5.1334753 5.1334753 847.5887 804.1481@5.13146 5.13146 804.1481 939.537@5.1315145 5.1315145 939.537 189.1071@5.139759 5.139759 189.1071 805.044@5.125343 5.125343 805.044 286.1016@5.155213 5.155213 286.1016 116.0452@5.16718 5.16718 116.0452 237.0276@5.183633 5.183633 237.0276 242.1135@5.194131 5.194131 242.1135 84.0323@5.3030977 5.3030977 84.0323 979.9817@5.121429 5.121429 979.9817 101.9404@5.320267 5.320267 101.9404 979.9814@5.3527007 5.3527007 979.9814 187.063@5.402946 5.402946 187.063 246.1357@5.403395 5.403395 246.1357 143.073@5.4051065 5.4051065 143.073 250.1007@5.4253345 5.4253345 250.1007 188.1046@5.6314845 5.6314845 188.1046 364.1772@5.6369624 5.6369624 364.1772 297.1269@5.6364627 5.6364627 297.1269 121.0454@5.5545053 5.5545053 121.0454 101.9404@5.805598 5.805598 101.9404 283.1144@5.6801834 5.6801834 283.1144 307.1073@5.694834 5.694834 307.1073 172.035@5.7121143 5.7121143 172.035 272.0218@6.0455832 6.0455832 272.0218 188.1036@6.052305 6.052305 188.1036 983.9938@6.2595572 6.2595572 983.9938 979.9803@6.1925926 6.1925926 979.9803 188.1041@6.448902 6.448902 188.1041 300.1178@6.465778 6.465778 300.1178 174.0889@6.4623003 6.4623003 174.0889 188.1033@6.522099 6.522099 188.1033 231.0711@6.496471 6.496471 231.0711 216.0605@7.118706 7.118706 216.0605 188.1043@7.119696 7.119696 188.1043 219.9659@7.0771356 7.0771356 219.9659 219.964@7.6368575 7.6368575 219.964 806.99@8.787591 8.787591 806.99 967.008@8.903796 8.903796 967.008 90.0315@0.7010569 0.7010569 90.0315 968.399@0.672869 0.672869 968.399 981.0166@0.67161304 0.67161304 981.0166 418.0831@0.6808847 0.6808847 418.0831 667.0595@0.6887979 0.6887979 667.0595 308.8854@0.70008206 0.70008206 308.8854 290.0944@0.70136267 0.70136267 290.0944 461.9381@0.70046556 0.70046556 461.9381 310.8805@0.7050359 0.7050359 310.8805 223.9919@0.70113486 0.70113486 223.9919 136.0511@0.71240103 0.71240103 136.0511 518.2661@0.7116146 0.7116146 518.2661 242.0088@0.7196213 0.7196213 242.0088 407.1891@0.7162088 0.7162088 407.1891 221.9488@0.72196656 0.72196656 221.9488 313.8423@0.72337276 0.72337276 313.8423 215.0647@0.727314 0.727314 215.0647 402.1677@0.7366232 0.7366232 402.1677 229.0898@0.75913435 0.75913435 229.0898 258.1252@0.7399152 0.7399152 258.1252 224.0052@0.7411852 0.7411852 224.0052 238.0295@0.7435398 0.7435398 238.0295 252.0423@0.7217973 0.7217973 252.0423 982.4386@0.749022 0.749022 982.4386 202.0303@0.74796486 0.74796486 202.0303 282.129@0.77278656 0.77278656 282.129 399.9872@0.7522253 0.7522253 399.9872 246.0897@0.72836256 0.72836256 246.0897 176.0059@0.7584422 0.7584422 176.0059 166.9238@0.76217425 0.76217425 166.9238 130.059@0.768318 0.768318 130.059 144.0587@0.7730642 0.7730642 144.0587 270.0871@0.7741834 0.7741834 270.0871 191.014@0.7740863 0.7740863 191.014 282.1419@0.81316066 0.81316066 282.1419 3-(a-Naphthoxy)lactic acid 201.8883@0.79111046 0.79111046 201.8883 202.8853@0.79111046 0.79111046 202.8853 293.9744@0.7847748 0.7847748 293.9744 228.8722@0.79812545 0.79812545 228.8722 C7 H10 Cl N3 O 483.9623@0.8161644 0.8161644 483.9623 706.9971@0.8152041 0.8152041 706.9971 273.1116@0.81392735 0.81392735 273.1116 981.6653@0.7902477 0.7902477 981.6653 981.4796@0.76559395 0.76559395 981.4796 373.119@0.83176404 0.83176404 373.119 239.2137@0.8481669 0.8481669 239.2137 456.2831@0.84516925 0.84516925 456.2831 232.0692@0.83731246 0.83731246 232.0692 269.9909@0.8517374 0.8517374 269.9909 219.9889@0.82463235 0.82463235 219.9889 486.3329@0.96821207 0.96821207 486.3329 536.3131@0.8571342 0.8571342 536.3131 454.2339@0.8727498 0.8727498 454.2339 738.6719@0.87394774 0.87394774 738.6719 737.9275@0.8682796 0.8682796 737.9275 368.8584@0.8745455 0.8745455 368.8584 794.3748@0.87652653 0.87652653 794.3748 370.9191@0.8914716 0.8914716 370.9191 368.8932@0.88128823 0.88128823 368.8932 742.3586@0.8971045 0.8971045 742.3586 483.187@0.9252823 0.9252823 483.187 771.4058@0.9073266 0.9073266 771.4058 180.0454@0.90463376 0.90463376 180.0454 425.2043@0.91736925 0.91736925 425.2043 404.2517@0.9114501 0.9114501 404.2517 706.9953@0.9113097 0.9113097 706.9953 496.1766@0.91827303 0.91827303 496.1766 511.1513@0.9617221 0.9617221 511.1513 634.2177@0.9280747 0.9280747 634.2177 984.3905@0.930422 0.930422 984.3905 911.2601@0.9326144 0.9326144 911.2601 450.3852@0.9324658 0.9324658 450.3852 635.7271@0.93197036 0.93197036 635.7271 933.7853@0.9365671 0.9365671 933.7853 494.1619@0.9442638 0.9442638 494.1619 911.766@0.9340199 0.9340199 911.766 912.2677@0.93730336 0.93730336 912.2677 125.9986@0.9362536 0.9362536 125.9986 340.2052@0.94166195 0.94166195 340.2052 259.0609@0.93852335 0.93852335 259.0609 678.217@0.94966036 0.94966036 678.217 823.3316@0.9571427 0.9571427 823.3316 219.9848@0.8786929 0.8786929 219.9848 970.0089@1.0409845 1.0409845 970.0089 742.3716@0.9659875 0.9659875 742.3716 824.3448@0.9751853 0.9751853 824.3448 786.3996@0.9712506 0.9712506 786.3996 706.3521@0.9815431 0.9815431 706.3521 808.381@0.9801973 0.9801973 808.381 499.1762@0.97398907 0.97398907 499.1762 474.1039@0.9812804 0.9812804 474.1039 872.0036@0.98789775 0.98789775 872.0036 518.1129@0.97893673 0.97893673 518.1129 825.3664@0.99993306 0.99993306 825.3664 497.1743@0.99673676 0.99673676 497.1743 357.0516@0.99365526 0.99365526 357.0516 968.0107@0.95309293 0.95309293 968.0107 182.0081@1.0047561 1.0047561 182.0081 280.1053@1.0159543 1.0159543 280.1053 370.2438@1.0270898 1.0270898 370.2438 166.0407@1.0170562 1.0170562 166.0407 449.072@1.0216404 1.0216404 449.072 586.3219@1.0275834 1.0275834 586.3219 442.3153@1.097058 1.097058 442.3153 490.3148@1.0256886 1.0256886 490.3148 645.4145@1.023875 1.023875 645.4145 640.3906@1.0259433 1.0259433 640.3906 408.1748@1.0269192 1.0269192 408.1748 378.3446@1.0280069 1.0280069 378.3446 615.3731@1.0285171 1.0285171 615.3731 606.3721@1.02902 1.02902 606.3721 314.1849@1.0346996 1.0346996 314.1849 374.1877@1.0316651 1.0316651 374.1877 C24 H51 Cl3 N6 O2 660.4149@1.030685 1.030685 660.4149 430.2355@1.05754 1.05754 430.2355 956.4576@1.034328 1.034328 956.4576 375.1916@1.0340292 1.0340292 375.1916 209.1043@1.1075112 1.1075112 209.1043 536.2828@1.0356555 1.0356555 536.2828 390.2199@1.035675 1.035675 390.2199 195.0895@1.038595 1.038595 195.0895 294.2528@1.035013 1.035013 294.2528 C22 H43 Cl2 N13 654.3817@1.0352178 1.0352178 654.3817 213.9941@0.9817737 0.9817737 213.9941 506.283@1.0366775 1.0366775 506.283 445.2473@1.0369146 1.0369146 445.2473 605.358@1.0341501 1.0341501 605.358 410.1764@1.0392841 1.0392841 410.1764 507.4193@1.0410898 1.0410898 507.4193 517.2538@1.0372435 1.0372435 517.2538 263.847@1.0411032 1.0411032 263.847 384.1683@1.0259951 1.0259951 384.1683 300.2263@1.0387615 1.0387615 300.2263 398.2221@1.0395454 1.0395454 398.2221 596.3185@1.0414976 1.0414976 596.3185 370.1808@0.9855258 0.9855258 370.1808 C32 H61 N3 O12 325.2004@1.0433557 1.0433557 325.2004 487.3318@1.0486237 1.0486237 487.3318 668.3801@1.0449626 1.0449626 668.3801 512.2448@1.042539 1.042539 512.2448 518.266@1.0483395 1.0483395 518.266 C27 H53 Cl N14 O2 S 623.3674@1.0460715 1.0460715 623.3674 967.008@1.0720682 1.0720682 967.008 583.4874@1.0465149 1.0465149 583.4874 585.6261@1.0487074 1.0487074 585.6261 400.1139@1.0493649 1.0493649 400.1139 551.3069@1.0455552 1.0455552 551.3069 C34 H64 O3 S C9 H16 N6 O2 398.1123@1.0507123 1.0507123 398.1123 580.494@1.0504763 1.0504763 580.494 C33 H61 N O5 473.2345@1.0513139 1.0513139 473.2345 545.2793@1.0494164 1.0494164 545.2793 427.3617@1.0500238 1.0500238 427.3617 682.3009@1.0635134 1.0635134 682.3009 474.3511@1.0557121 1.0557121 474.3511 579.4886@1.0511063 1.0511063 579.4886 585.8429@1.051533 1.051533 585.8429 597.8066@1.0581213 1.0581213 597.8066 439.2267@1.0567272 1.0567272 439.2267 616.3408@1.0590488 1.0590488 616.3408 248.1751@1.0466275 1.0466275 248.1751 595.9251@1.0636629 1.0636629 595.9251 566.3063@1.0741819 1.0741819 566.3063 596.9116@1.0600269 1.0600269 596.9116 241.0712@1.0206455 1.0206455 241.0712 318.1913@1.0666373 1.0666373 318.1913 459.3102@1.0611691 1.0611691 459.3102 165.9975@1.0588884 1.0588884 165.9975 597.0598@1.0590702 1.0590702 597.0598 252.1882@1.0637558 1.0637558 252.1882 592.9885@1.0643684 1.0643684 592.9885 200.159@1.0650716 1.0650716 200.159 527.4316@1.0564511 1.0564511 527.4316 145.0254@1.0637449 1.0637449 145.0254 592.8397@1.0617964 1.0617964 592.8397 428.3151@1.0802944 1.0802944 428.3151 493.3814@1.0880563 1.0880563 493.3814 554.4198@1.0766237 1.0766237 554.4198 C32 H62 Cl2 N4 O 505.3786@1.0705082 1.0705082 505.3786 567.4532@1.0757093 1.0757093 567.4532 587.4058@1.0665516 1.0665516 587.4058 412.3226@1.0820842 1.0820842 412.3226 562.4281@1.0790591 1.0790591 562.4281 639.4576@1.0729083 1.0729083 639.4576 648.4159@1.0662314 1.0662314 648.4159 529.3501@1.0818397 1.0818397 529.3501 638.443@1.0982807 1.0982807 638.443 816.5936@1.0897216 1.0897216 816.5936 532.3685@1.0970191 1.0970191 532.3685 774.6148@1.0871962 1.0871962 774.6148 972.4603@1.0726181 1.0726181 972.4603 622.4173@1.0928686 1.0928686 622.4173 994.4317@1.0879608 1.0879608 994.4317 C12 H26 N6 O 686.4933@1.0904672 1.0904672 686.4933 416.3041@1.0922016 1.0922016 416.3041 848.5774@1.0961109 1.0961109 848.5774 384.2821@1.0967753 1.0967753 384.2821 461.3225@1.0917091 1.0917091 461.3225 332.2631@1.1041838 1.1041838 332.2631 968.0107@1.1731393 1.1731393 968.0107 C8 H18 N6 O 374.2184@1.1126174 1.1126174 374.2184 312.2165@1.1007411 1.1007411 312.2165 794.5414@1.0992366 1.0992366 794.5414 575.4599@1.0835717 1.0835717 575.4599 139.026@1.1572767 1.1572767 139.026 386.2455@1.1338719 1.1338719 386.2455 189.0723@1.106854 1.106854 189.0723 323.1722@1.1088561 1.1088561 323.1722 358.1955@1.1096116 1.1096116 358.1955 124.0515@1.1083256 1.1083256 124.0515 330.1681@1.123632 1.123632 330.1681 318.2249@1.0609373 1.0609373 318.2249 C34 H57 Cl N4 491.2131@1.1083719 1.1083719 491.2131 868.0119@1.0570134 1.0570134 868.0119 112.0169@1.1834966 1.1834966 112.0169 547.3532@1.1118584 1.1118584 547.3532 550.9524@1.1128693 1.1128693 550.9524 198.0111@1.1138718 1.1138718 198.0111 262.1907@1.1156533 1.1156533 262.1907 357.2582@1.1153703 1.1153703 357.2582 598.4332@1.1085503 1.1085503 598.4332 476.3305@1.1078994 1.1078994 476.3305 C10 H24 N6 O2 339.1753@1.0913725 1.0913725 339.1753 614.4578@1.1195341 1.1195341 614.4578 471.3358@1.1223092 1.1223092 471.3358 612.4824@1.1264195 1.1264195 612.4824 522.3753@1.1238773 1.1238773 522.3753 610.4767@1.0818292 1.0818292 610.4767 596.4985@1.1092947 1.1092947 596.4985 197.0218@1.1200418 1.1200418 197.0218 497.3593@1.1259563 1.1259563 497.3593 527.3654@1.109647 1.109647 527.3654 468.1131@1.1229495 1.1229495 468.1131 270.21@1.1056528 1.1056528 270.21 546.3245@1.1294955 1.1294955 546.3245 331.1869@1.127908 1.127908 331.1869 542.3885@1.1362822 1.1362822 542.3885 290.1355@1.1317813 1.1317813 290.1355 158.9386@1.1130258 1.1130258 158.9386 566.3912@1.1273988 1.1273988 566.3912 403.0142@1.1333971 1.1333971 403.0142 412.3011@1.1324903 1.1324903 412.3011 348.1961@1.0862681 1.0862681 348.1961 244.1965@1.1338255 1.1338255 244.1965 448.304@1.1411402 1.1411402 448.304 428.9842@1.1385115 1.1385115 428.9842 284.2621@1.1284487 1.1284487 284.2621 362.1983@1.1535842 1.1535842 362.1983 212.1189@1.146124 1.146124 212.1189 520.3699@1.1355536 1.1355536 520.3699 216.1705@1.1268004 1.1268004 216.1705 C10 H22 N2 S 565.0946@1.1023214 1.1023214 565.0946 356.2538@1.1329371 1.1329371 356.2538 150.1039@1.1479158 1.1479158 150.1039 400.2827@1.1325288 1.1325288 400.2827 354.2375@1.1478099 1.1478099 354.2375 530.339@1.1027492 1.1027492 530.339 400.9521@1.150616 1.150616 400.9521 395.0388@1.1500939 1.1500939 395.0388 402.9465@1.1513406 1.1513406 402.9465 372.2498@1.1440893 1.1440893 372.2498 286.1388@1.1556132 1.1556132 286.1388 544.3851@1.1524168 1.1524168 544.3851 351.0857@1.1556873 1.1556873 351.0857 328.2197@1.1472061 1.1472061 328.2197 342.2327@1.1351906 1.1351906 342.2327 741.1197@1.1553595 1.1553595 741.1197 222.0914@1.1815964 1.1815964 222.0914 498.3501@1.1452329 1.1452329 498.3501 344.2608@1.1599802 1.1599802 344.2608 330.2291@1.159905 1.159905 330.2291 806.9899@1.1268214 1.1268214 806.9899 191.0579@1.1613051 1.1613051 191.0579 278.1523@1.1179427 1.1179427 278.1523 366.2405@1.1587276 1.1587276 366.2405 418.2671@1.1525279 1.1525279 418.2671 479.2078@1.1670096 1.1670096 479.2078 983.994@1.2600124 1.2600124 983.994 62.9959@1.1706936 1.1706936 62.9959 90.0313@1.141092 1.141092 90.0313 433.3167@1.1603627 1.1603627 433.3167 346.1654@1.168379 1.168379 346.1654 256.1264@1.1740806 1.1740806 256.1264 93.0328@1.107712 1.107712 93.0328 434.3244@1.1454548 1.1454548 434.3244 490.3367@1.1923943 1.1923943 490.3367 335.2063@1.1832949 1.1832949 335.2063 510.3237@1.1882174 1.1882174 510.3237 738.5393@1.1565281 1.1565281 738.5393 304.1512@1.1897341 1.1897341 304.1512 363.2365@1.1686242 1.1686242 363.2365 554.2739@1.1902226 1.1902226 554.2739 353.0999@1.1910731 1.1910731 353.0999 426.2473@1.1945752 1.1945752 426.2473 448.3105@1.1609366 1.1609366 448.3105 444.1173@1.1941507 1.1941507 444.1173 402.2251@1.1598668 1.1598668 402.2251 484.3132@1.1894397 1.1894397 484.3132 482.2994@1.1957512 1.1957512 482.2994 433.2957@1.1677059 1.1677059 433.2957 450.2528@1.2016782 1.2016782 450.2528 258.8256@1.2387718 1.2387718 258.8256 222.8485@1.2301774 1.2301774 222.8485 268.1368@1.2428601 1.2428601 268.1368 188.1341@1.1663076 1.1663076 188.1341 979.9808@1.2862811 1.2862811 979.9808 274.1542@1.2925162 1.2925162 274.1542 Murocholic acid - 1.3214716 404.2558@1.3274151 1.3274151 404.2558 93.0327@1.3153392 1.3153392 93.0327 979.979@1.3253108 1.3253108 979.979 482.1816@1.3957517 1.3957517 482.1816 324.9507@1.4013157 1.4013157 324.9507 123.0123@1.404073 1.404073 123.0123 325.0381@1.3859227 1.3859227 325.0381 370.957@1.3960034 1.3960034 370.957 390.0273@1.4407638 1.4407638 390.0273 180.0664@1.4557707 1.4557707 180.0664 74.037@1.4578129 1.4578129 74.037 251.0265@1.4819682 1.4819682 251.0265 594.0712@1.4990715 1.4990715 594.0712 230.0479@1.4761101 1.4761101 230.0479 542.2392@1.4280275 1.4280275 542.2392 395.0552@1.4940711 1.4940711 395.0552 527.2023@1.5074396 1.5074396 527.2023 169.996@1.5290202 1.5290202 169.996 309.0669@1.5530909 1.5530909 309.0669 258.0848@1.5529847 1.5529847 258.0848 121.0456@1.5073763 1.5073763 121.0456 141.0288@1.5817152 1.5817152 141.0288 427.1083@1.6081104 1.6081104 427.1083 541.2474@1.5867281 1.5867281 541.2474 542.2268@1.6208742 1.6208742 542.2268 246.9543@1.4735603 1.4735603 246.9543 C19 H3 N3 O7 162.0881@1.6289452 1.6289452 162.0881 192.0799@1.6272743 1.6272743 192.0799 884.0005@1.6661404 1.6661404 884.0005 983.9941@1.6928765 1.6928765 983.9941 244.198@1.6192675 1.6192675 244.198 158.9388@1.6452283 1.6452283 158.9388 116.0224@1.6934555 1.6934555 116.0224 514.2014@1.6806068 1.6806068 514.2014 254.0994@1.7484751 1.7484751 254.0994 118.0597@1.7753633 1.7753633 118.0597 528.2221@1.6465871 1.6465871 528.2221 516.2019@1.780406 1.780406 516.2019 118.0577@1.9102572 1.9102572 118.0577 205.0275@1.8421496 1.8421496 205.0275 478.2219@1.8708354 1.8708354 478.2219 62.9962@1.8871164 1.8871164 62.9962 158.0341@1.8642806 1.8642806 158.0341 203.035@1.8788912 1.8788912 203.035 108.0317@1.9604965 1.9604965 108.0317 150.0368@1.9202064 1.9202064 150.0368 70.0032@1.9507209 1.9507209 70.0032 134.0546@1.9295822 1.9295822 134.0546 959.3644@2.0130372 2.0130372 959.3644 93.0325@1.9489614 1.9489614 93.0325 234.0889@1.9410571 1.9410571 234.0889 130.0384@1.9452841 1.9452841 130.0384 148.0662@1.9582525 1.9582525 148.0662 240.9984@1.9564204 1.9564204 240.9984 178.9186@1.969408 1.969408 178.9186 280.0465@1.9691904 1.9691904 280.0465 166.0171@1.9673527 1.9673527 166.0171 174.0205@1.9703621 1.9703621 174.0205 174.0804@1.9729795 1.9729795 174.0804 334.1184@1.9796139 1.9796139 334.1184 957.7484@2.071653 2.071653 957.7484 97.027@1.9955378 1.9955378 97.027 168.0285@2.000477 2.000477 168.0285 280.0483@1.9852602 1.9852602 280.0483 959.3434@2.0300982 2.0300982 959.3434 210.0825@2.0101967 2.0101967 210.0825 958.5114@2.0660448 2.0660448 958.5114 131.0473@2.0228026 2.0228026 131.0473 137.8976@2.059769 2.059769 137.8976 98.0136@2.0171053 2.0171053 98.0136 229.0461@2.0198972 2.0198972 229.0461 166.0133@2.0406423 2.0406423 166.0133 228.0054@2.0175056 2.0175056 228.0054 100.0167@2.0160449 2.0160449 100.0167 174.0186@2.0502028 2.0502028 174.0186 199.9617@2.0539188 2.0539188 199.9617 370.1346@2.2066448 2.2066448 370.1346 PYROGALLIN - 2.0559611 154.8754@2.091735 2.091735 154.8754 166.0113@2.0742764 2.0742764 166.0113 314.1724@2.0326552 2.0326552 314.1724 140.0329@2.057547 2.057547 140.0329 106.9675@2.0413218 2.0413218 106.9675 649.2427@2.076571 2.076571 649.2427 580.2294@2.2125545 2.2125545 580.2294 331.0931@2.2624457 2.2624457 331.0931 959.3549@2.2837372 2.2837372 959.3549 533.2404@2.3596005 2.3596005 533.2404 130.1581@2.3636396 2.3636396 130.1581 184.0257@2.3196952 2.3196952 184.0257 279.0718@2.379954 2.379954 279.0718 283.089@2.3857036 2.3857036 283.089 636.3844@2.3674598 2.3674598 636.3844 256.131@2.4315555 2.4315555 256.131 578.3798@2.4574113 2.4574113 578.3798 228.0036@2.4764638 2.4764638 228.0036 184.0245@2.4146924 2.4146924 184.0245 592.3946@2.3349085 2.3349085 592.3946 71.9536@2.4099722 2.4099722 71.9536 218.2407@2.5421245 2.5421245 218.2407 72.0216@2.6196692 2.6196692 72.0216 592.396@2.5209188 2.5209188 592.396 216.9555@2.6073184 2.6073184 216.9555 959.391@2.6813648 2.6813648 959.391 226.0686@2.6151917 2.6151917 226.0686 957.6014@2.6272562 2.6272562 957.6014 217.1674@2.6667404 2.6667404 217.1674 216.1608@2.7166567 2.7166567 216.1608 958.9747@2.7519314 2.7519314 958.9747 174.0159@2.83397 2.83397 174.0159 184.0221@2.8267612 2.8267612 184.0221 329.1684@2.9345193 2.9345193 329.1684 463.2454@2.8037004 2.8037004 463.2454 341.2088@2.7380779 2.7380779 341.2088 159.0279@2.8095422 2.8095422 159.0279 658.3348@2.9189982 2.9189982 658.3348 307.059@2.863051 2.863051 307.059 313.177@2.7666743 2.7666743 313.177 580.2537@2.8705525 2.8705525 580.2537 226.0681@2.826392 2.826392 226.0681 594.2651@2.875566 2.875566 594.2651 262.1433@2.857786 2.857786 262.1433 278.0804@2.711546 2.711546 278.0804 229.9999@2.8921309 2.8921309 229.9999 284.0396@2.8997643 2.8997643 284.0396 155.068@2.9425955 2.9425955 155.068 174.0161@2.9221277 2.9221277 174.0161 159.0276@2.895835 2.895835 159.0276 230.0003@2.9613175 2.9613175 230.0003 72.0216@2.7995682 2.7995682 72.0216 192.0255@2.9843788 2.9843788 192.0255 433.3164@3.022841 3.022841 433.3164 536.257@2.987477 2.987477 536.257 62.996@2.892355 2.892355 62.996 133.9031@2.87283 2.87283 133.9031 84.0322@2.9122145 2.9122145 84.0322 159.0277@3.0936608 3.0936608 159.0277 983.9937@2.8936327 2.8936327 983.9937 232.9381@3.0560148 3.0560148 232.9381 983.9942@3.0118914 3.0118914 983.9942 983.9943@3.1917534 3.1917534 983.9943 412.205@3.2786732 3.2786732 412.205 306.0612@3.2509537 3.2509537 306.0612 257.0645@3.253785 3.253785 257.0645 508.2272@3.460104 3.460104 508.2272 258.1255@3.3397772 3.3397772 258.1255 807.9911@3.2757168 3.2757168 807.9911 144.0598@3.3511724 3.3511724 144.0598 909.0191@3.3510468 3.3510468 909.0191 118.1543@3.361178 3.361178 118.1543 132.0779@3.357014 3.357014 132.0779 86.0726@3.355403 3.355403 86.0726 119.066@3.367189 3.367189 119.066 245.114@3.3652976 3.3652976 245.114 258.1243@3.3641877 3.3641877 258.1243 184.99@3.369221 3.369221 184.99 144.059@3.4244218 3.4244218 144.059 258.1203@3.4468443 3.4468443 258.1203 118.1543@3.5054371 3.5054371 118.1543 119.0657@3.5209076 3.5209076 119.0657 184.9906@3.5009956 3.5009956 184.9906 166.062@3.4772663 3.4772663 166.062 245.1141@3.5146015 3.5146015 245.1141 981.0149@3.6361518 3.6361518 981.0149 144.0594@3.5346394 3.5346394 144.0594 157.0727@3.5687025 3.5687025 157.0727 166.0617@3.5983982 3.5983982 166.0617 144.0611@3.6127813 3.6127813 144.0611 287.0209@3.5942366 3.5942366 287.0209 229.0986@3.53116 3.53116 229.0986 230.0946@3.5316617 3.5316617 230.0946 217.0829@3.6658714 3.6658714 217.0829 182.0577@3.7132163 3.7132163 182.0577 170.9745@3.6249683 3.6249683 170.9745 250.0504@3.6949184 3.6949184 250.0504 86.0367@3.697923 3.697923 86.0367 129.0469@3.7367864 3.7367864 129.0469 229.0981@3.7299728 3.7299728 229.0981 216.0794@3.8390663 3.8390663 216.0794 925.051@3.7412946 3.7412946 925.051 203.9711@3.7379851 3.7379851 203.9711 104.0472@3.8204281 3.8204281 104.0472 215.0833@3.665809 3.665809 215.0833 283.0903@3.7538285 3.7538285 283.0903 104.1327@3.5964787 3.5964787 104.1327 273.0057@3.7969036 3.7969036 273.0057 230.0921@3.7646816 3.7646816 230.0921 250.0492@3.7608228 3.7608228 250.0492 217.0825@3.7840526 3.7840526 217.0825 86.0366@3.7890596 3.7890596 86.0366 130.058@3.8020778 3.8020778 130.058 203.9691@3.8060832 3.8060832 203.9691 170.9745@3.9020576 3.9020576 170.9745 258.99@3.763386 3.763386 258.99 201.0674@3.8247504 3.8247504 201.0674 202.0627@3.9285293 3.9285293 202.0627 236.0339@3.8594341 3.8594341 236.0339 244.9741@3.8737087 3.8737087 244.9741 188.049@3.9813857 3.9813857 188.049 116.0325@3.921228 3.921228 116.0325 156.959@4.039338 4.039338 156.959 187.0523@3.989829 3.989829 187.0523 244.9743@4.056713 4.056713 244.9743 258.9898@4.0054545 4.0054545 258.9898 476.3327@3.955984 3.955984 476.3327 187.0525@4.082108 4.082108 187.0525 115.0323@4.008556 4.008556 115.0323 188.0492@4.1351852 4.1351852 188.0492 201.0676@4.001506 4.001506 201.0676 116.0289@4.0273027 4.0273027 116.0289 136.0347@4.005888 4.005888 136.0347 488.3312@4.0143237 4.0143237 488.3312 222.0193@3.990926 3.990926 222.0193 74.0005@3.9702978 3.9702978 74.0005 74.0004@3.9678762 3.9678762 74.0004 482.2851@4.1256204 4.1256204 482.2851 216.0699@4.136185 4.136185 216.0699 434.2852@4.300651 4.300651 434.2852 773.5299@4.334497 4.334497 773.5299 751.5459@4.3608036 4.3608036 751.5459 777.5594@4.377357 4.377357 777.5594 692.9789@4.233849 4.233849 692.9789 867.0102@4.322465 4.322465 867.0102 763.5112@4.420499 4.420499 763.5112 766.5284@4.4359183 4.4359183 766.5284 728.5497@4.4434958 4.4434958 728.5497 834.521@4.4629865 4.4629865 834.521 132.0196@4.392805 4.392805 132.0196 743.5409@4.498143 4.498143 743.5409 226.0059@4.4927344 4.4927344 226.0059 498.2807@4.5096025 4.5096025 498.2807 537.3599@4.5776258 4.5776258 537.3599 542.3647@4.5839 4.5839 542.3647 132.0193@4.737864 4.737864 132.0193 488.309@4.6415744 4.6415744 488.309 500.2959@4.6838927 4.6838927 500.2959 449.3121@4.7032785 4.7032785 449.3121 217.9416@4.868559 4.868559 217.9416 302.0071@4.8825397 4.8825397 302.0071 158.0181@4.858939 4.858939 158.0181 219.9422@4.8649616 4.8649616 219.9422 158.0189@4.8913097 4.8913097 158.0189 222.0185@4.869913 4.869913 222.0185 113.9924@4.967924 4.967924 113.9924 158.0185@4.982195 4.982195 158.0185 882.6127@5.006058 5.006058 882.6127 828.5674@5.050209 5.050209 828.5674 767.5414@5.0548286 5.0548286 767.5414 831.9468@5.078778 5.078778 831.9468 899.5801@5.0809917 5.0809917 899.5801 116.0311@5.1168156 5.1168156 116.0311 847.5925@5.1096134 5.1096134 847.5925 806.013@5.126726 5.126726 806.013 777.5481@5.139173 5.139173 777.5481 801.5481@5.1243215 5.1243215 801.5481 806.0783@5.155599 5.155599 806.0783 203.0481@5.1842995 5.1842995 203.0481 113.9927@5.2592993 5.2592993 113.9927 751.529@5.250704 5.250704 751.529 157.9598@5.2912297 5.2912297 157.9598 158.0184@5.231981 5.231981 158.0184 245.9759@5.3260245 5.3260245 245.9759 569.2781@5.339333 5.339333 569.2781 84.0322@5.336784 5.336784 84.0322 481.3126@5.3501987 5.3501987 481.3126 C10 H4 O2 S2 - 5.2827005 Selenocysteine C02432 302.0082@5.3900704 5.3900704 302.0082 158.0187@5.508106 5.508106 158.0187 453.2828@5.406191 5.406191 453.2828 739.8945@5.4182563 5.4182563 739.8945 365.8731@5.497535 5.497535 365.8731 C7 H8 O2 S3 - 5.4968677 158.0184@5.6715374 5.6715374 158.0184 283.1415@5.699066 5.699066 283.1415 324.2086@5.7136197 5.7136197 324.2086 318.1544@5.7132897 5.7132897 318.1544 420.1433@5.727576 5.727576 420.1433 403.0413@5.731535 5.731535 403.0413 352.1573@5.725201 5.725201 352.1573 628.3784@5.731804 5.731804 628.3784 158.0185@5.829443 5.829443 158.0185 243.1066@5.849449 5.849449 243.1066 C7 H8 O2 S3 - 5.7389026 361.2453@5.947009 5.947009 361.2453 816.5557@6.0558867 6.0558867 816.5557 100.9324@6.1919327 6.1919327 100.9324 227.0758@6.263256 6.263256 227.0758 219.9683@6.1068296 6.1068296 219.9683 507.3295@6.3133974 6.3133974 507.3295 100.9328@6.353917 6.353917 100.9328 101.9406@6.316713 6.316713 101.9406 89.0478@6.393486 6.393486 89.0478 201.06@6.4046354 6.4046354 201.06 568.0398@6.416168 6.416168 568.0398 172.9534@6.426146 6.426146 172.9534 566.6599@6.4449334 6.4449334 566.6599 566.0657@6.44715 6.44715 566.0657 566.8687@6.4477215 6.4477215 566.8687 566.1258@6.4487677 6.4487677 566.1258 566.77@6.446749 6.446749 566.77 589.335@6.385564 6.385564 589.335 542.8718@6.467106 6.467106 542.8718 70.0034@6.4547424 6.4547424 70.0034 219.9658@6.5269423 6.5269423 219.9658 297.1173@6.526421 6.526421 297.1173 453.2825@6.55498 6.55498 453.2825 101.9405@6.530189 6.530189 101.9405 100.9328@6.5859694 6.5859694 100.9328 156.9587@6.4474816 6.4474816 156.9587 258.0813@6.8775196 6.8775196 258.0813 175.0087@7.2294283 7.2294283 175.0087 147.0889@7.5254345 7.5254345 147.0889 147.9482@12.0624275 12.0624275 147.9482 147.9471@12.184316 12.184316 147.9471 147.9462@12.54494 12.54494 147.9462 260.8225@0.66530424 0.66530424 260.8225 562.2716@0.6914878 0.6914878 562.2716 596.2792@0.69435644 0.69435644 596.2792 563.2895@0.6924875 0.6924875 563.2895 564.29@0.6934871 0.6934871 564.29 595.2813@0.69398695 0.69398695 595.2813 337.0957@0.69965667 0.69965667 337.0957 336.0989@0.699485 0.699485 336.0989 297.0895@0.70253706 0.70253706 297.0895 354.1792@0.70687866 0.70687866 354.1792 C11 H15 N O3 S 292.1095@0.7079817 0.7079817 292.1095 268.0845@0.7088672 0.7088672 268.0845 256.0243@0.7072491 0.7072491 256.0243 190.1087@0.7130317 0.7130317 190.1087 438.0604@0.7129204 0.7129204 438.0604 351.1594@0.71148056 0.71148056 351.1594 401.9662@0.71127576 0.71127576 401.9662 274.0504@0.8032415 0.8032415 274.0504 407.1941@0.71636724 0.71636724 407.1941 C13 H29 N5 O3 S2 267.887@0.75540566 0.75540566 267.887 371.139@0.71939594 0.71939594 371.139 255.9937@0.76616913 0.76616913 255.9937 501.3234@0.7384703 0.7384703 501.3234 526.0631@0.7379704 0.7379704 526.0631 374.9463@0.7766593 0.7766593 374.9463 338.1551@0.75296456 0.75296456 338.1551 246.0787@0.79765826 0.79765826 246.0787 260.1011@0.77170175 0.77170175 260.1011 980.4968@0.77321583 0.77321583 980.4968 600.4558@0.7714579 0.7714579 600.4558 586.4385@0.7740029 0.7740029 586.4385 KINETIN RIBOSIDE 474.3139@0.7929491 0.7929491 474.3139 460.2988@0.79654574 0.79654574 460.2988 116.0302@0.7983862 0.7983862 116.0302 508.3886@0.79744655 0.79744655 508.3886 334.1083@0.8068969 0.8068969 334.1083 458.2875@0.8149401 0.8149401 458.2875 494.3713@0.849673 0.849673 494.3713 196.0731@0.82893443 0.82893443 196.0731 980.9909@0.82803684 0.82803684 980.9909 210.0916@0.82940227 0.82940227 210.0916 247.0788@0.8296199 0.8296199 247.0788 578.2498@0.849851 0.849851 578.2498 334.1465@0.8634212 0.8634212 334.1465 494.3687@0.86414385 0.86414385 494.3687 700.5893@0.8638528 0.8638528 700.5893 240.0913@0.8675568 0.8675568 240.0913 244.0755@0.8120252 0.8120252 244.0755 850.3532@0.8960451 0.8960451 850.3532 438.3125@0.8894886 0.8894886 438.3125 798.4183@0.8962169 0.8962169 798.4183 412.1898@0.90138525 0.90138525 412.1898 699.5815@0.8951331 0.8951331 699.5815 741.3614@0.8965997 0.8965997 741.3614 400.2261@0.94951755 0.94951755 400.2261 372.1841@0.9166422 0.9166422 372.1841 438.1299@0.92180145 0.92180145 438.1299 710.3834@0.9230188 0.9230188 710.3834 501.0403@0.92689276 0.92689276 501.0403 354.219@0.92689276 0.92689276 354.219 214.1067@0.89679605 0.89679605 214.1067 425.1808@0.92889166 0.92889166 425.1808 338.2027@0.9564742 0.9564742 338.2027 341.2088@0.98085093 0.98085093 341.2088 682.3528@0.9291652 0.9291652 682.3528 666.3905@0.9731485 0.9731485 666.3905 207.9506@0.95740306 0.95740306 207.9506 638.3653@1.0127215 1.0127215 638.3653 334.1593@0.9537945 0.9537945 334.1593 240.0731@0.9993518 0.9993518 240.0731 208.0208@0.96533144 0.96533144 208.0208 92.0297@0.9850641 0.9850641 92.0297 416.0806@0.980142 0.980142 416.0806 316.1179@1.1615031 1.1615031 316.1179 624.3316@0.98386717 0.98386717 624.3316 324.1763@0.99036455 0.99036455 324.1763 79.9265@1.0075345 1.0075345 79.9265 879.45@0.9943626 0.9943626 879.45 817.4697@0.99636173 0.99636173 817.4697 974.5182@0.9963616 0.9963616 974.5182 894.4817@0.997861 0.997861 894.4817 847.4843@0.99876904 0.99876904 847.4843 582.1952@0.99924254 0.99924254 582.1952 916.4609@1.000768 1.000768 916.4609 895.4315@1.0023934 1.0023934 895.4315 969.4218@1.0225513 1.0225513 969.4218 911.4254@1.0032629 1.0032629 911.4254 310.1662@1.0128651 1.0128651 310.1662 559.324@1.0006343 1.0006343 559.324 925.4144@1.0043579 1.0043579 925.4144 909.4174@1.0076413 1.0076413 909.4174 833.4628@1.0043955 1.0043955 833.4628 849.4685@1.0099866 1.0099866 849.4685 600.191@1.0083563 1.0083563 600.191 893.432@1.0058572 1.0058572 893.432 835.4892@1.0126884 1.0126884 835.4892 930.425@1.0078564 1.0078564 930.425 945.4487@1.0073565 1.0073565 945.4487 643.3062@1.0083561 1.0083561 643.3062 867.4738@1.0147625 1.0147625 867.4738 943.4149@1.0068691 1.0068691 943.4149 466.2952@1.1422151 1.1422151 466.2952 839.3698@1.0133091 1.0133091 839.3698 282.1476@1.1032763 1.1032763 282.1476 622.3098@1.0117615 1.0117615 622.3098 827.3562@1.0118544 1.0118544 827.3562 80.0019@1.0021565 1.0021565 80.0019 567.3402@1.0137604 1.0137604 567.3402 831.3539@1.0137604 1.0137604 831.3539 845.346@1.0146266 1.0146266 845.346 901.3912@1.0137604 1.0137604 901.3912 877.5038@1.0197072 1.0197072 877.5038 82.0008@1.0043358 1.0043358 82.0008 855.3636@1.0182637 1.0182637 855.3636 858.364@1.0173521 1.0173521 858.364 82.0308@1.0059593 1.0059593 82.0308 694.3162@1.0177581 1.0177581 694.3162 873.344@1.0195117 1.0195117 873.344 598.8502@1.0387688 1.0387688 598.8502 863.4778@1.0197681 1.0197681 863.4778 691.2834@1.021019 1.021019 691.2834 859.3584@1.019351 1.019351 859.3584 793.4083@1.0203507 1.0203507 793.4083 847.4764@1.0173516 1.0173516 847.4764 765.4151@1.0255355 1.0255355 765.4151 875.3474@1.0233241 1.0233241 875.3474 813.4606@1.0173516 1.0173516 813.4606 100.9328@1.037877 1.037877 100.9328 611.3269@1.0267862 1.0267862 611.3269 450.1018@1.0214741 1.0214741 450.1018 773.2948@1.0250278 1.0250278 773.2948 597.8308@1.0575454 1.0575454 597.8308 599.0076@1.0237547 1.0237547 599.0076 613.3343@1.0270126 1.0270126 613.3343 644.4038@1.0369369 1.0369369 644.4038 582.338@1.0292944 1.0292944 582.338 502.2676@1.0238212 1.0238212 502.2676 642.4061@1.027237 1.027237 642.4061 612.3596@1.0396974 1.0396974 612.3596 789.2917@1.026781 1.026781 789.2917 322.2071@1.1133411 1.1133411 322.2071 692.3695@1.024754 1.024754 692.3695 957.4124@1.0269537 1.0269537 957.4124 606.3652@1.0303998 1.0303998 606.3652 958.4088@1.0329636 1.0329636 958.4088 918.5286@1.0302976 1.0302976 918.5286 641.3946@1.0278242 1.0278242 641.3946 970.1941@1.0267528 1.0267528 970.1941 643.3789@1.0278473 1.0278473 643.3789 954.416@1.0314626 1.0314626 954.416 664.1954@1.0287519 1.0287519 664.1954 560.3058@1.0364705 1.0364705 560.3058 490.2735@1.0301679 1.0301679 490.2735 457.3346@1.0442494 1.0442494 457.3346 629.3289@1.0301689 1.0301689 629.3289 314.1687@1.1185354 1.1185354 314.1687 342.196@1.0434953 1.0434953 342.196 605.3563@1.0358504 1.0358504 605.3563 532.2944@1.035939 1.035939 532.2944 274.1227@1.0337949 1.0337949 274.1227 624.5063@1.0414455 1.0414455 624.5063 339.2018@1.0337489 1.0337489 339.2018 513.2502@1.0348439 1.0348439 513.2502 535.2994@1.0369068 1.0369068 535.2994 494.0489@1.0347482 1.0347482 494.0489 574.3145@1.0368038 1.0368038 574.3145 354.1828@1.0024976 1.0024976 354.1828 515.2608@1.0363383 1.0363383 515.2608 501.3881@1.0357478 1.0357478 501.3881 508.3042@1.0375395 1.0375395 508.3042 562.3049@1.0365106 1.0365106 562.3049 498.2456@1.0433693 1.0433693 498.2456 600.3299@1.0559245 1.0559245 600.3299 616.3509@1.0365946 1.0365946 616.3509 474.5431@1.040557 1.040557 474.5431 390.3116@1.0386763 1.0386763 390.3116 368.1721@1.0439063 1.0439063 368.1721 531.2645@1.0413156 1.0413156 531.2645 385.1832@1.038746 1.038746 385.1832 636.4897@1.038746 1.038746 636.4897 238.1823@1.0450077 1.0450077 238.1823 536.2935@1.038647 1.038647 536.2935 476.0391@1.0397453 1.0397453 476.0391 516.3895@1.0397453 1.0397453 516.3895 311.1629@1.0440571 1.0440571 311.1629 522.2818@1.0427363 1.0427363 522.2818 474.6732@1.0417442 1.0417442 474.6732 316.2119@1.0457513 1.0457513 316.2119 521.2854@1.0447246 1.0447246 521.2854 352.2169@1.1057914 1.1057914 352.2169 486.3412@1.0446262 1.0446262 486.3412 460.1268@1.0427436 1.0427436 460.1268 561.2846@1.0427436 1.0427436 561.2846 559.278@1.0453393 1.0453393 559.278 378.2378@1.0410787 1.0410787 378.2378 458.1264@1.0833818 1.0833818 458.1264 586.4832@1.0448912 1.0448912 586.4832 646.3798@1.0487351 1.0487351 646.3798 580.4854@1.0491524 1.0491524 580.4854 362.2808@1.0500375 1.0500375 362.2808 342.1719@1.0493371 1.0493371 342.1719 453.3603@1.0518621 1.0518621 453.3603 456.0342@1.06071 1.06071 456.0342 940.6411@1.0577348 1.0577348 940.6411 549.4337@1.0595382 1.0595382 549.4337 919.5259@1.0587343 1.0587343 919.5259 476.3396@1.0804259 1.0804259 476.3396 406.2948@1.0708284 1.0708284 406.2948 543.4386@1.0577168 1.0577168 543.4386 290.2596@1.0607331 1.0607331 290.2596 334.2486@1.0633603 1.0633603 334.2486 447.2129@1.0643525 1.0643525 447.2129 382.301@1.05726 1.05726 382.301 916.6522@1.0680373 1.0680373 916.6522 915.6464@1.0661311 1.0661311 915.6464 910.6063@1.0657301 1.0657301 910.6063 696.2925@1.0689328 1.0689328 696.2925 888.6198@1.0654031 1.0654031 888.6198 666.3427@1.0683727 1.0683727 666.3427 509.1129@1.0707401 1.0707401 509.1129 582.4559@1.0768627 1.0768627 582.4559 789.5418@1.0554432 1.0554432 789.5418 930.6471@1.0723542 1.0723542 930.6471 862.6059@1.0779462 1.0779462 862.6059 270.0896@1.072675 1.072675 270.0896 760.5078@1.0707271 1.0707271 760.5078 840.5636@1.0716778 1.0716778 840.5636 784.5162@1.0707271 1.0707271 784.5162 835.5797@1.0746377 1.0746377 835.5797 790.5402@1.0823867 1.0823867 790.5402 812.538@1.0748255 1.0748255 812.538 288.2037@1.0987756 1.0987756 288.2037 529.3413@1.078961 1.078961 529.3413 390.2997@1.0793238 1.0793238 390.2997 861.6014@1.0759277 1.0759277 861.6014 856.5624@1.0797075 1.0797075 856.5624 791.437@1.0785623 1.0785623 791.437 553.4114@1.0757242 1.0757242 553.4114 830.5584@1.0827932 1.0827932 830.5584 814.5555@1.0771016 1.0771016 814.5555 565.4316@1.0830901 1.0830901 565.4316 802.5291@1.0786421 1.0786421 802.5291 256.0715@1.0793931 1.0793931 256.0715 363.1793@1.0819001 1.0819001 363.1793 C31 H61 Cl N2 O2 S 370.298@1.0703528 1.0703528 370.298 380.2811@1.0789224 1.0789224 380.2811 523.1355@1.08272 1.08272 523.1355 571.4317@1.0861942 1.0861942 571.4317 340.218@1.0859096 1.0859096 340.218 539.0582@1.0847042 1.0847042 539.0582 402.254@1.0919175 1.0919175 402.254 530.381@1.0867177 1.0867177 530.381 242.0537@1.0868196 1.0868196 242.0537 495.1022@1.090318 1.090318 495.1022 409.2875@1.0962026 1.0962026 409.2875 642.3407@1.0908179 1.0908179 642.3407 325.2227@1.0907153 1.0907153 325.2227 281.2417@1.0932983 1.0932983 281.2417 807.4257@1.0949334 1.0949334 807.4257 427.3159@1.1050042 1.1050042 427.3159 217.9419@1.0880044 1.0880044 217.9419 388.245@1.1106216 1.1106216 388.245 346.257@1.1014218 1.1014218 346.257 505.351@1.1034156 1.1034156 505.351 C24 H56 Cl N9 O6 226.0752@1.0175261 1.0175261 226.0752 122.1053@1.1058055 1.1058055 122.1053 546.384@1.1076423 1.1076423 546.384 24,24-Difluoro-25-hydroxy-26,27-dimethylvitamin D3 457.3454@1.1051555 1.1051555 457.3454 348.2294@1.1056103 1.1056103 348.2294 461.3243@1.089829 1.089829 461.3243 266.1829@1.104811 1.104811 266.1829 268.1616@1.1077052 1.1077052 268.1616 502.3433@1.1134834 1.1134834 502.3433 358.2176@1.1135992 1.1135992 358.2176 201.0087@1.1093088 1.1093088 201.0087 598.4188@1.1125779 1.1125779 598.4188 298.2392@1.1149571 1.1149571 298.2392 296.2094@1.1160008 1.1160008 296.2094 284.1961@1.1157005 1.1157005 284.1961 576.4234@1.1141142 1.1141142 576.4234 434.3044@1.1334105 1.1334105 434.3044 564.403@1.1321718 1.1321718 564.403 328.2429@1.0763061 1.0763061 328.2429 342.2385@1.1296728 1.1296728 342.2385 573.2672@1.1285079 1.1285079 573.2672 334.2181@1.0964291 1.0964291 334.2181 468.3607@1.1393199 1.1393199 468.3607 655.3434@1.1275 1.1275 655.3434 202.964@1.127501 1.127501 202.964 378.2431@1.0832105 1.0832105 378.2431 133.0647@1.1296246 1.1296246 133.0647 416.2776@1.0869324 1.0869324 416.2776 397.2128@1.1282996 1.1282996 397.2128 389.176@1.1234637 1.1234637 389.176 278.1575@1.1281954 1.1281954 278.1575 242.1809@1.1357951 1.1357951 242.1809 568.4194@1.1304587 1.1304587 568.4194 440.1681@1.130623 1.130623 440.1681 168.1085@1.1460379 1.1460379 168.1085 424.2813@1.131176 1.131176 424.2813 528.3929@1.1378561 1.1378561 528.3929 212.1128@1.1428003 1.1428003 212.1128 185.9647@1.1401237 1.1401237 185.9647 252.1404@1.156775 1.156775 252.1404 228.1294@1.196808 1.196808 228.1294 530.2233@1.1418866 1.1418866 530.2233 446.31@1.1737995 1.1737995 446.31 200.1315@1.1632366 1.1632366 200.1315 462.3299@1.1441683 1.1441683 462.3299 404.274@1.1417643 1.1417643 404.274 466.323@1.1573921 1.1573921 466.323 350.2041@1.1604962 1.1604962 350.2041 235.1199@1.1516787 1.1516787 235.1199 308.1489@1.1629486 1.1629486 308.1489 242.1591@1.1454846 1.1454846 242.1591 390.2849@1.1726658 1.1726658 390.2849 444.2905@1.1812453 1.1812453 444.2905 406.2057@1.180814 1.180814 406.2057 314.1423@1.1800859 1.1800859 314.1423 452.2496@1.1815686 1.1815686 452.2496 478.3288@1.1778612 1.1778612 478.3288 352.2213@1.157929 1.157929 352.2213 454.2945@1.2005109 1.2005109 454.2945 445.2137@1.1896555 1.1896555 445.2137 468.3089@1.1948259 1.1948259 468.3089 612.3663@1.1664271 1.1664271 612.3663 450.2689@1.1979978 1.1979978 450.2689 612.2462@1.1927686 1.1927686 612.2462 424.2277@1.1936203 1.1936203 424.2277 292.0798@1.193653 1.193653 292.0798 640.2749@1.1937679 1.1937679 640.2749 409.2158@1.1981463 1.1981463 409.2158 278.0697@1.1991725 1.1991725 278.0697 229.1666@1.1983167 1.1983167 229.1666 341.1371@1.2011318 1.2011318 341.1371 250.0389@1.1962667 1.1962667 250.0389 984.996@1.3757689 1.3757689 984.996 C8 H14 N4 O2 S C8 H4 N4 O 141.0216@1.467564 1.467564 141.0216 183.1516@1.5457166 1.5457166 183.1516 230.0587@1.5235162 1.5235162 230.0587 3beta,6alpha,7beta-Trihydroxy-5beta-cholan-24-oic Acid - 1.6510011 307.0634@1.6406517 1.6406517 307.0634 358.0611@1.6207885 1.6207885 358.0611 152.0143@1.6670274 1.6670274 152.0143 292.0895@1.7666327 1.7666327 292.0895 106.0241@1.837637 1.837637 106.0241 219.0389@1.9095986 1.9095986 219.0389 408.285@1.8314227 1.8314227 408.285 264.043@1.8927369 1.8927369 264.043 218.0509@1.9822601 1.9822601 218.0509 217.0587@1.97068 1.97068 217.0587 362.2092@1.9570755 1.9570755 362.2092 132.9134@1.969755 1.969755 132.9134 188.0832@1.9638039 1.9638039 188.0832 220.0524@1.9471607 1.9471607 220.0524 226.041@2.003058 2.003058 226.041 398.1804@2.0125265 2.0125265 398.1804 756.9886@1.9711614 1.9711614 756.9886 709.1531@1.9994522 1.9994522 709.1531 276.0917@1.9959247 1.9959247 276.0917 356.1103@1.9920208 1.9920208 356.1103 503.1598@1.9839287 1.9839287 503.1598 204.0959@1.9938562 1.9938562 204.0959 483.1033@2.0080607 2.0080607 483.1033 710.1567@2.006153 2.006153 710.1567 711.1532@2.0091515 2.0091515 711.1532 500.1896@2.012511 2.012511 500.1896 679.2331@2.0147665 2.0147665 679.2331 354.1032@1.9988319 1.9988319 354.1032 336.34@2.0215225 2.0215225 336.34 526.1856@2.0199032 2.0199032 526.1856 552.1841@2.0224838 2.0224838 552.1841 378.1299@2.0218554 2.0218554 378.1299 225.045@2.0214753 2.0214753 225.045 474.0795@2.0226364 2.0226364 474.0795 361.1224@2.0251772 2.0251772 361.1224 630.1597@2.0273533 2.0273533 630.1597 706.9967@2.1079545 2.1079545 706.9967 709.1528@2.0278401 2.0278401 709.1528 483.1057@2.033652 2.033652 483.1057 278.0779@2.0729969 2.0729969 278.0779 356.0951@2.10532 2.10532 356.0951 151.0626@2.0824988 2.0824988 151.0626 398.1857@2.0907967 2.0907967 398.1857 159.0275@2.142656 2.142656 159.0275 244.1976@2.1487532 2.1487532 244.1976 151.0628@2.1448882 2.1448882 151.0628 958.5595@2.0983818 2.0983818 958.5595 199.9615@2.3258398 2.3258398 199.9615 199.9616@2.4190073 2.4190073 199.9616 C6 H18 N8 O 467.2776@2.629736 2.629736 467.2776 219.0407@2.5834746 2.5834746 219.0407 369.1156@2.6390507 2.6390507 369.1156 219.0407@2.716071 2.716071 219.0407 513.2727@2.7579381 2.7579381 513.2727 156.8782@2.8252022 2.8252022 156.8782 158.8774@2.867868 2.867868 158.8774 398.165@2.7785668 2.7785668 398.165 465.3123@2.8318577 2.8318577 465.3123 981.0146@2.8152533 2.8152533 981.0146 156.8775@2.8639827 2.8639827 156.8775 867.0099@2.8365676 2.8365676 867.0099 967.008@2.8101337 2.8101337 967.008 202.0334@2.8156986 2.8156986 202.0334 330.1553@2.9094484 2.9094484 330.1553 108.0322@2.8479419 2.8479419 108.0322 509.1583@2.9595938 2.9595938 509.1583 590.3086@2.9480948 2.9480948 590.3086 556.3098@2.9535947 2.9535947 556.3098 380.1837@2.9655948 2.9655948 380.1837 525.261@2.9838521 2.9838521 525.261 502.2879@3.0213642 3.0213642 502.2879 466.2147@2.9915934 2.9915934 466.2147 385.2206@3.0726733 3.0726733 385.2206 382.1817@3.0040927 3.0040927 382.1817 381.1866@3.0005934 3.0005934 381.1866 169.9967@2.9680233 2.9680233 169.9967 616.4071@3.0040932 3.0040932 616.4071 322.2273@3.0978272 3.0978272 322.2273 210.1011@3.0030935 3.0030935 210.1011 650.4588@3.0583875 3.0583875 650.4588 666.4327@3.0769212 3.0769212 666.4327 867.0098@2.9647727 2.9647727 867.0098 79.9664@3.0741634 3.0741634 79.9664 422.1505@3.07416 3.07416 422.1505 442.2676@3.079677 3.079677 442.2676 972.684@3.0075934 3.0075934 972.684 988.6572@3.0070934 3.0070934 988.6572 406.258@3.0070934 3.0070934 406.258 390.2127@3.0816784 3.0816784 390.2127 407.2296@3.0085933 3.0085933 407.2296 994.6663@3.0110934 3.0110934 994.6663 441.125@3.0756598 3.0756598 441.125 483.0667@3.0703936 3.0703936 483.0667 509.158@3.0901685 3.0901685 509.158 458.1978@3.0876865 3.0876865 458.1978 501.2826@3.0628588 3.0628588 501.2826 568.3246@3.0340934 3.0340934 568.3246 560.329@3.0420928 3.0420928 560.329 380.1839@3.0924268 3.0924268 380.1839 969.527@3.1108632 3.1108632 969.527 93.9346@3.1238651 3.1238651 93.9346 93.935@3.2509356 3.2509356 93.935 233.0345@3.3094227 3.3094227 233.0345 72.0576@3.3911226 3.3911226 72.0576 331.123@3.352633 3.352633 331.123 301.0364@3.4750192 3.4750192 301.0364 243.1145@3.3634517 3.3634517 243.1145 118.0626@3.4478621 3.4478621 118.0626 544.3082@3.4296558 3.4296558 544.3082 527.2964@3.4381585 3.4381585 527.2964 530.2459@3.4466608 3.4466608 530.2459 483.0666@3.4567602 3.4567602 483.0666 524.2575@3.4431605 3.4431605 524.2575 422.1502@3.45676 3.45676 422.1502 504.2897@3.4441607 3.4441607 504.2897 509.1639@3.4486616 3.4486616 509.1639 502.2856@3.446969 3.446969 502.2856 406.2582@3.4481616 3.4481616 406.2582 380.1845@3.4542563 3.4542563 380.1845 458.1995@3.4556077 3.4556077 458.1995 390.2141@3.45801 3.45801 390.2141 440.2677@3.44897 3.44897 440.2677 385.2211@3.44897 3.44897 385.2211 448.2525@3.4501622 3.4501622 448.2525 490.2526@3.4476619 3.4476619 490.2526 616.4088@3.4506624 3.4506624 616.4088 426.2714@3.4501624 3.4501624 426.2714 442.2676@3.459261 3.459261 442.2676 79.9665@3.4491625 3.4491625 79.9665 322.2269@3.4157593 3.4157593 322.2269 650.4583@3.451663 3.451663 650.4583 666.4332@3.451663 3.451663 666.4332 972.6854@3.4511628 3.4511628 972.6854 994.6628@3.451663 3.451663 994.6628 407.2329@3.4521632 3.4521632 407.2329 210.0997@3.4521632 3.4521632 210.0997 516.2349@3.4646678 3.4646678 516.2349 258.9892@3.470169 3.470169 258.9892 440.2494@3.4769845 3.4769845 440.2494 201.0675@3.4911766 3.4911766 201.0675 202.0628@3.4916768 3.4916768 202.0628 116.0323@3.4949944 3.4949944 116.0323 268.0897@3.59204 3.59204 268.0897 189.9568@3.6340826 3.6340826 189.9568 338.2202@3.7981267 3.7981267 338.2202 266.1628@3.847631 3.847631 266.1628 692.9801@3.895356 3.895356 692.9801 706.9957@4.055862 4.055862 706.9957 252.1474@4.06555 4.06555 252.1474 224.1166@4.182014 4.182014 224.1166 194.1051@4.221714 4.221714 194.1051 210.102@4.2810793 4.2810793 210.102 104.9836@4.298495 4.298495 104.9836 224.1161@4.3578806 4.3578806 224.1161 860.5367@4.4241996 4.4241996 860.5367 561.3224@4.700906 4.700906 561.3224 496.3005@4.729167 4.729167 496.3005 461.2984@4.7234473 4.7234473 461.2984 856.5975@5.0276394 5.0276394 856.5975 803.9087@5.126727 5.126727 803.9087 182.0054@5.1555963 5.1555963 182.0054 C7 H5 Cl S 182.0109@5.807394 5.807394 182.0109 226.006@6.535304 6.535304 226.006 984.9955@0.69363606 0.69363606 984.9955 114.0819@0.6628422 0.6628422 114.0819 294.1816@0.6984733 0.6984733 294.1816 151.0015@0.7049831 0.7049831 151.0015 116.0105@0.71193886 0.71193886 116.0105 302.1329@0.7247667 0.7247667 302.1329 216.0187@0.72758746 0.72758746 216.0187 269.89@0.726582 0.726582 269.89 232.0099@0.72457063 0.72457063 232.0099 215.0406@0.7429701 0.7429701 215.0406 314.1577@0.7464327 0.7464327 314.1577 302.1305@0.72765183 0.72765183 302.1305 449.1142@0.7624262 0.7624262 449.1142 115.9425@0.77165467 0.77165467 115.9425 704.1445@0.8046622 0.8046622 704.1445 706.0693@0.8000372 0.8000372 706.0693 336.2311@0.79581964 0.79581964 336.2311 C28 H31 N11 O5 S4 308.1993@0.8039574 0.8039574 308.1993 979.9833@0.8110368 0.8110368 979.9833 352.2119@0.809394 0.809394 352.2119 382.2357@0.8230278 0.8230278 382.2357 967.008@0.8161668 0.8161668 967.008 135.9012@0.8306385 0.8306385 135.9012 70.0744@0.9269267 0.9269267 70.0744 934.997@0.8382409 0.8382409 934.997 368.8763@0.87329435 0.87329435 368.8763 426.2449@0.8649882 0.8649882 426.2449 370.405@0.89488935 0.89488935 370.405 824.4149@0.89343065 0.89343065 824.4149 327.9786@0.89849854 0.89849854 327.9786 470.2859@0.91958773 0.91958773 470.2859 442.2571@0.93093157 0.93093157 442.2571 212.1032@0.9353549 0.9353549 212.1032 934.9969@0.9392739 0.9392739 934.9969 453.1468@0.9458396 0.9458396 453.1468 312.1744@0.96097195 0.96097195 312.1744 C7 H12 O2 S3 232.9387@0.99920654 0.99920654 232.9387 234.0559@1.092806 1.092806 234.0559 371.1792@0.9186161 0.9186161 371.1792 514.3103@0.9827031 0.9827031 514.3103 486.2829@0.9890877 0.9890877 486.2829 377.8727@0.99115866 0.99115866 377.8727 667.0236@0.9973124 0.9973124 667.0236 156.0027@1.0152748 1.0152748 156.0027 80.0315@1.0040555 1.0040555 80.0315 420.2496@1.0296059 1.0296059 420.2496 179.851@1.0184975 1.0184975 179.851 212.0268@1.0207064 1.0207064 212.0268 536.4631@1.0227779 1.0227779 536.4631 645.3988@1.0257487 1.0257487 645.3988 592.2765@1.0261732 1.0261732 592.2765 613.3434@1.0284973 1.0284973 613.3434 584.3296@1.0302101 1.0302101 584.3296 222.8681@1.0330986 1.0330986 222.8681 582.3137@1.0272671 1.0272671 582.3137 432.2292@1.0271703 1.0271703 432.2292 564.4828@1.0334727 1.0334727 564.4828 486.3069@1.1244084 1.1244084 486.3069 636.3858@1.0399455 1.0399455 636.3858 558.3124@1.0312918 1.0312918 558.3124 268.2221@1.0368162 1.0368162 268.2221 482.399@1.0355966 1.0355966 482.399 656.3909@1.0372969 1.0372969 656.3909 511.3527@1.0350606 1.0350606 511.3527 535.453@1.0339115 1.0339115 535.453 663.4265@1.0367366 1.0367366 663.4265 302.2351@1.0398456 1.0398456 302.2351 480.3761@1.038628 1.038628 480.3761 664.4323@1.0355335 1.0355335 664.4323 626.3636@1.0378063 1.0378063 626.3636 310.1737@1.052698 1.052698 310.1737 575.3175@1.0403395 1.0403395 575.3175 412.3579@1.0399787 1.0399787 412.3579 455.3762@1.0462949 1.0462949 455.3762 226.0508@1.0568533 1.0568533 226.0508 668.3702@1.0454109 1.0454109 668.3702 652.3987@1.0408444 1.0408444 652.3987 202.0291@1.0424355 1.0424355 202.0291 440.2312@1.0574254 1.0574254 440.2312 509.1249@1.0435909 1.0435909 509.1249 384.3243@1.0487698 1.0487698 384.3243 600.4744@1.0541772 1.0541772 600.4744 696.4201@1.0516505 1.0516505 696.4201 576.753@1.0530032 1.0530032 576.753 254.1491@1.0899956 1.0899956 254.1491 597.993@1.055967 1.055967 597.993 622.4888@1.0513608 1.0513608 622.4888 C41 H59 Cl N4 O S 596.7876@1.0588101 1.0588101 596.7876 500.3689@1.0737649 1.0737649 500.3689 596.5001@1.0587789 1.0587789 596.5001 598.0803@1.0579503 1.0579503 598.0803 598.9258@1.039892 1.039892 598.9258 525.429@1.0578729 1.0578729 525.429 595.1264@1.0606543 1.0606543 595.1264 888.6358@1.0568422 1.0568422 888.6358 593.8669@1.0642916 1.0642916 593.8669 582.4779@1.0547124 1.0547124 582.4779 458.299@1.0567833 1.0567833 458.299 526.4222@1.05782 1.05782 526.4222 922.6782@1.0636632 1.0636632 922.6782 475.3342@1.0721633 1.0721633 475.3342 904.6419@1.0697316 1.0697316 904.6419 552.8533@1.0648575 1.0648575 552.8533 909.6689@1.0648919 1.0648919 909.6689 189.9506@1.075013 1.075013 189.9506 406.307@1.0587021 1.0587021 406.307 316.067@1.0658875 1.0658875 316.067 917.655@1.067379 1.067379 917.655 651.4167@1.0586885 1.0586885 651.4167 918.6587@1.068748 1.068748 918.6587 912.6326@1.0686044 1.0686044 912.6326 185.0071@1.0671474 1.0671474 185.0071 890.6315@1.0738895 1.0738895 890.6315 934.6775@1.0687927 1.0687927 934.6775 694.4339@1.0695158 1.0695158 694.4339 345.0055@1.0708691 1.0708691 345.0055 894.6509@1.069239 1.069239 894.6509 928.6237@1.0762722 1.0762722 928.6237 670.3256@1.0706027 1.0706027 670.3256 396.285@1.0704114 1.0704114 396.285 C33 H64 Cl N7 O2 S 300.0517@1.2031444 1.2031444 300.0517 634.4522@1.0770134 1.0770134 634.4522 792.5516@1.0786029 1.0786029 792.5516 688.4409@1.0768806 1.0768806 688.4409 641.45@1.077185 1.077185 641.45 263.0811@1.079947 1.079947 263.0811 264.0874@1.0785451 1.0785451 264.0874 429.2865@1.0731182 1.0731182 429.2865 864.6113@1.0788844 1.0788844 864.6113 630.44@1.0759506 1.0759506 630.44 655.4416@1.0802118 1.0802118 655.4416 614.499@1.0776048 1.0776048 614.499 278.2199@1.0926269 1.0926269 278.2199 538.6961@1.082496 1.082496 538.6961 595.8683@1.0689474 1.0689474 595.8683 660.464@1.0835525 1.0835525 660.464 764.5308@1.081735 1.081735 764.5308 668.5012@1.0949552 1.0949552 668.5012 746.535@1.091292 1.091292 746.535 374.271@1.0848564 1.0848564 374.271 786.5439@1.0848497 1.0848497 786.5439 818.5939@1.0895602 1.0895602 818.5939 848.5876@1.083263 1.083263 848.5876 596.9323@1.064582 1.064582 596.9323 540.7154@1.0726807 1.0726807 540.7154 442.3604@1.0870343 1.0870343 442.3604 652.4496@1.0868223 1.0868223 652.4496 100.933@1.1048969 1.1048969 100.933 646.4289@1.0803825 1.0803825 646.4289 225.0575@1.0910407 1.0910407 225.0575 678.4319@1.0725136 1.0725136 678.4319 664.4724@1.0873885 1.0873885 664.4724 830.5625@1.0868405 1.0868405 830.5625 603.4149@1.0860817 1.0860817 603.4149 814.5702@1.0922552 1.0922552 814.5702 224.9605@1.0928851 1.0928851 224.9605 199.0829@1.093852 1.093852 199.0829 573.3862@1.0904034 1.0904034 573.3862 309.126@1.0441827 1.0441827 309.126 656.4292@1.0970762 1.0970762 656.4292 521.4112@1.0761693 1.0761693 521.4112 602.3967@1.0909766 1.0909766 602.3967 214.1554@1.1176339 1.1176339 214.1554 550.4024@1.0975891 1.0975891 550.4024 528.2129@1.1106168 1.1106168 528.2129 549.3887@1.1015399 1.1015399 549.3887 312.2052@1.1002638 1.1002638 312.2052 268.1877@1.1002709 1.1002709 268.1877 784.5378@1.1024328 1.1024328 784.5378 226.0343@1.0458217 1.0458217 226.0343 388.2489@1.1047004 1.1047004 388.2489 967.6487@1.0322199 1.0322199 967.6487 600.3716@1.1095128 1.1095128 600.3716 734.5157@1.106435 1.106435 734.5157 668.4879@1.099163 1.099163 668.4879 434.3065@1.121135 1.121135 434.3065 559.4229@1.1108778 1.1108778 559.4229 908.6628@1.0724179 1.0724179 908.6628 619.391@1.1147884 1.1147884 619.391 262.0251@1.1114098 1.1114098 262.0251 667.0238@1.0936573 1.0936573 667.0238 386.252@1.1229193 1.1229193 386.252 358.2432@1.1099408 1.1099408 358.2432 332.1799@1.1214579 1.1214579 332.1799 204.0743@1.1191604 1.1191604 204.0743 370.2618@1.1231781 1.1231781 370.2618 472.3275@1.1422629 1.1422629 472.3275 272.2258@1.1082892 1.1082892 272.2258 546.3529@1.1245068 1.1245068 546.3529 568.461@1.110569 1.110569 568.461 834.5695@1.119736 1.119736 834.5695 156.1475@1.1404526 1.1404526 156.1475 270.186@1.1249405 1.1249405 270.186 276.1663@1.1239715 1.1239715 276.1663 424.3056@1.1164838 1.1164838 424.3056 264.1951@1.1235269 1.1235269 264.1951 398.2756@1.1267018 1.1267018 398.2756 543.3428@1.1264291 1.1264291 543.3428 517.334@1.1275415 1.1275415 517.334 836.5667@1.128297 1.128297 836.5667 500.1795@1.1290268 1.1290268 500.1795 563.2408@1.1289811 1.1289811 563.2408 368.241@1.1334412 1.1334412 368.241 571.3735@1.1288422 1.1288422 571.3735 570.4372@1.1215334 1.1215334 570.4372 238.1519@1.1262532 1.1262532 238.1519 568.2378@1.1385175 1.1385175 568.2378 534.3851@1.1330044 1.1330044 534.3851 404.2674@1.1416475 1.1416475 404.2674 486.3795@1.1376002 1.1376002 486.3795 396.2723@1.137254 1.137254 396.2723 212.1314@1.148828 1.148828 212.1314 170.0113@1.1272295 1.1272295 170.0113 388.1587@1.1504179 1.1504179 388.1587 562.2441@1.155032 1.155032 562.2441 120.1352@1.134906 1.134906 120.1352 316.2531@1.1379907 1.1379907 316.2531 443.1206@1.1698505 1.1698505 443.1206 967.008@1.1875662 1.1875662 967.008 531.198@1.1741244 1.1741244 531.198 242.153@1.1463575 1.1463575 242.153 484.3684@1.1614151 1.1614151 484.3684 280.1334@1.1796378 1.1796378 280.1334 135.8999@1.175337 1.175337 135.8999 632.2377@1.1804996 1.1804996 632.2377 327.1933@1.2394984 1.2394984 327.1933 300.1984@1.180776 1.180776 300.1984 270.1599@1.1648598 1.1648598 270.1599 209.0695@1.1868634 1.1868634 209.0695 316.1156@1.1275157 1.1275157 316.1156 508.3639@1.186344 1.186344 508.3639 714.1924@1.1863858 1.1863858 714.1924 734.3041@1.1860932 1.1860932 734.3041 720.2915@1.1852814 1.1852814 720.2915 202.1263@1.1822551 1.1822551 202.1263 510.1684@1.1869606 1.1869606 510.1684 471.1125@1.2112514 1.2112514 471.1125 284.1228@1.1921718 1.1921718 284.1228 466.3419@1.1595415 1.1595415 466.3419 563.2437@1.1896877 1.1896877 563.2437 568.2348@1.1447604 1.1447604 568.2348 174.0429@1.194422 1.194422 174.0429 294.011@1.1927603 1.1927603 294.011 602.2144@1.1952895 1.1952895 602.2144 382.2019@1.1175171 1.1175171 382.2019 754.4962@1.1874592 1.1874592 754.4962 208.1127@1.1855175 1.1855175 208.1127 464.3195@1.1800921 1.1800921 464.3195 522.1108@1.19847 1.19847 522.1108 570.3139@1.1955395 1.1955395 570.3139 156.151@1.1974756 1.1974756 156.151 388.031@1.199716 1.199716 388.031 450.2803@1.1972997 1.1972997 450.2803 378.0029@1.2015362 1.2015362 378.0029 594.4804@1.2211629 1.2211629 594.4804 135.9005@1.3055189 1.3055189 135.9005 142.9428@1.2672706 1.2672706 142.9428 709.219@1.3446661 1.3446661 709.219 344.1472@1.3148772 1.3148772 344.1472 138.0312@1.3221134 1.3221134 138.0312 243.182@1.3034835 1.3034835 243.182 120.1351@1.3351038 1.3351038 120.1351 160.073@1.3504593 1.3504593 160.073 298.1584@1.320263 1.320263 298.1584 370.2424@1.4064765 1.4064765 370.2424 386.2649@1.4085132 1.4085132 386.2649 215.025@1.4298168 1.4298168 215.025 706.9952@1.4430578 1.4430578 706.9952 327.1933@1.3222579 1.3222579 327.1933 101.9407@1.456232 1.456232 101.9407 327.1928@1.562112 1.562112 327.1928 528.2188@1.478447 1.478447 528.2188 C18 H4 O3 867.0098@1.5635252 1.5635252 867.0098 215.0248@1.5264745 1.5264745 215.0248 70.0036@1.5249133 1.5249133 70.0036 62.9962@1.5455106 1.5455106 62.9962 71.0064@1.5648702 1.5648702 71.0064 104.047@1.6486336 1.6486336 104.047 692.9797@1.5183841 1.5183841 692.9797 114.0822@1.608655 1.608655 114.0822 454.2901@1.6926149 1.6926149 454.2901 202.9645@1.6582682 1.6582682 202.9645 692.9801@1.7106525 1.7106525 692.9801 706.9959@1.667704 1.667704 706.9959 114.0821@1.8157196 1.8157196 114.0821 158.0907@1.8322809 1.8322809 158.0907 70.0032@1.93927 1.93927 70.0032 158.0929@1.8537059 1.8537059 158.0929 114.9963@1.8874764 1.8874764 114.9963 957.7326@2.0647316 2.0647316 957.7326 143.9485@1.955573 1.955573 143.9485 98.9512@1.958991 1.958991 98.9512 70.0743@1.9607236 1.9607236 70.0743 128.079@1.9679178 1.9679178 128.079 372.1314@1.9707761 1.9707761 372.1314 313.1778@2.0378752 2.0378752 313.1778 298.1587@2.0141044 2.0141044 298.1587 272.2291@1.9690304 1.9690304 272.2291 321.2149@1.9765389 1.9765389 321.2149 88.0517@1.9755809 1.9755809 88.0517 238.0943@1.9849263 1.9849263 238.0943 100.9328@1.9690614 1.9690614 100.9328 328.19@1.9671481 1.9671481 328.19 449.2663@1.9963143 1.9963143 449.2663 C34 H10 169.9983@1.9707614 1.9707614 169.9983 451.2759@1.9934162 1.9934162 451.2759 426.1505@2.0076165 2.0076165 426.1505 376.1303@2.0131562 2.0131562 376.1303 396.1125@2.0128086 2.0128086 396.1125 386.1451@2.0137258 2.0137258 386.1451 326.1904@2.0865872 2.0865872 326.1904 806.9905@1.9960045 1.9960045 806.9905 328.1893@2.0539074 2.0539074 328.1893 384.1498@2.1191995 2.1191995 384.1498 958.9748@2.115597 2.115597 958.9748 93.9351@2.16611 2.16611 93.9351 584.2713@2.139781 2.139781 584.2713 328.1872@2.2406318 2.2406318 328.1872 471.1511@2.1621618 2.1621618 471.1511 983.9951@2.177025 2.177025 983.9951 137.8967@2.172131 2.172131 137.8967 692.9807@2.1812515 2.1812515 692.9807 806.9904@2.1822808 2.1822808 806.9904 184.0483@2.2213767 2.2213767 184.0483 958.9747@2.256763 2.256763 958.9747 71.9536@2.2354558 2.2354558 71.9536 806.9899@2.317608 2.317608 806.9899 807.9925@2.5458364 2.5458364 807.9925 956.9792@2.515777 2.515777 956.9792 958.9749@2.4774776 2.4774776 958.9749 957.5024@2.558098 2.558098 957.5024 326.1905@2.624841 2.624841 326.1905 312.1748@2.625311 2.625311 312.1748 958.9743@2.665017 2.665017 958.9743 95.9324@2.5384364 2.5384364 95.9324 956.9787@2.7178004 2.7178004 956.9787 220.042@2.6458867 2.6458867 220.042 294.0243@2.6408038 2.6408038 294.0243 182.0452@2.7382867 2.7382867 182.0452 957.4951@2.6895921 2.6895921 957.4951 648.2398@2.7265856 2.7265856 648.2398 372.1317@2.8050032 2.8050032 372.1317 306.0578@2.883856 2.883856 306.0578 142.9428@2.8799791 2.8799791 142.9428 120.0436@2.807382 2.807382 120.0436 270.0739@2.9197466 2.9197466 270.0739 142.9428@2.9960678 2.9960678 142.9428 958.9735@3.0475953 3.0475953 958.9735 158.9377@3.1407776 3.1407776 158.9377 158.939@3.254619 3.254619 158.939 158.9395@3.4262078 3.4262078 158.9395 958.9723@3.4132466 3.4132466 958.9723 205.0733@3.4686193 3.4686193 205.0733 137.8982@3.3047547 3.3047547 137.8982 956.9748@3.3110049 3.3110049 956.9748 258.8258@3.738728 3.738728 258.8258 135.9008@3.796959 3.796959 135.9008 135.9008@3.8453314 3.8453314 135.9008 104.047@3.927199 3.927199 104.047 121.0455@3.9649236 3.9649236 121.0455 89.01@4.01274 4.01274 89.01 104.0468@4.072071 4.072071 104.0468 249.9669@4.08596 4.08596 249.9669 155.9807@4.02347 4.02347 155.9807 958.9724@4.0878386 4.0878386 958.9724 120.0437@4.0298014 4.0298014 120.0437 89.0102@4.113308 4.113308 89.0102 233.9996@4.102427 4.102427 233.9996 140.0074@4.1078825 4.1078825 140.0074 90.0318@4.286814 4.286814 90.0318 155.9806@4.188694 4.188694 155.9806 156.9589@4.1429524 4.1429524 156.9589 155.9807@4.422522 4.422522 155.9807 249.9668@4.380304 4.380304 249.9668 244.974@4.4539223 4.4539223 244.974 120.1351@4.442062 4.442062 120.1351 104.9835@4.7021995 4.7021995 104.9835 155.9806@4.737271 4.737271 155.9806 776.6801@4.693837 4.693837 776.6801 156.9591@4.673515 4.673515 156.9591 217.9417@4.894243 4.894243 217.9417 181.9938@5.1906147 5.1906147 181.9938 205.9772@4.9615326 4.9615326 205.9772 104.9836@5.1153 5.1153 104.9836 244.9743@4.851181 4.851181 244.9743 837.581@5.011197 5.011197 837.581 90.0316@5.1365757 5.1365757 90.0316 832.5982@5.095326 5.095326 832.5982 799.5333@5.0924845 5.0924845 799.5333 805.0267@5.1328263 5.1328263 805.0267 804.9169@5.13252 5.13252 804.9169 804.0625@5.132519 5.132519 804.0625 804.1249@5.1403804 5.1403804 804.1249 70.0031@5.135354 5.135354 70.0031 244.9741@5.250466 5.250466 244.9741 205.9773@5.1908545 5.1908545 205.9773 C7 H5 Cl S - 5.204978 219.9652@5.2196136 5.2196136 219.9652 181.986@5.4268184 5.4268184 181.986 87.9941@5.267322 5.267322 87.9941 104.9835@5.2817297 5.2817297 104.9835 205.9773@5.308601 5.308601 205.9773 219.9661@5.3066344 5.3066344 219.9661 812.4583@5.4025884 5.4025884 812.4583 219.9679@5.5184207 5.5184207 219.9679 265.9407@5.517991 5.517991 265.9407 221.954@5.5347457 5.5347457 221.954 171.9549@5.535756 5.535756 171.9549 C11 H2 O S 155.9807@5.3234973 5.3234973 155.9807 90.0315@5.508979 5.508979 90.0315 181.9809@5.555386 5.555386 181.9809 155.9809@5.5359693 5.5359693 155.9809 207.0665@5.634307 5.634307 207.0665 213.0861@5.6327477 5.6327477 213.0861 70.0033@5.6296153 5.6296153 70.0033 113.9927@5.612207 5.612207 113.9927 155.9809@5.6604486 5.6604486 155.9809 87.9939@5.588211 5.588211 87.9939 219.9682@5.671701 5.671701 219.9682 173.0827@5.7448163 5.7448163 173.0827 155.9807@5.737862 5.737862 155.9807 205.9771@5.668245 5.668245 205.9771 181.983@5.7314887 5.7314887 181.983 317.9545@5.71067 5.71067 317.9545 137.9903@5.7461767 5.7461767 137.9903 87.994@5.747464 5.747464 87.994 131.0944@5.770777 5.770777 131.0944 249.9674@5.792523 5.792523 249.9674 205.9774@5.775303 5.775303 205.9774 219.9681@5.871952 5.871952 219.9681 205.9769@5.8043036 5.8043036 205.9769 219.9678@6.022763 6.022763 219.9678 253.053@6.0110264 6.0110264 253.053 155.9807@6.256423 6.256423 155.9807 198.9699@6.2160544 6.2160544 198.9699 198.9701@6.3283124 6.3283124 198.9701 205.9769@6.4141994 6.4141994 205.9769 249.9669@6.329273 6.329273 249.9669 70.0033@6.398203 6.398203 70.0033 592.352@6.3884306 6.3884306 592.352 565.6189@6.4442925 6.4442925 565.6189 113.9927@6.473638 6.473638 113.9927 565.3348@6.5222635 6.5222635 565.3348 198.9701@6.585528 6.585528 198.9701 249.9669@6.5510406 6.5510406 249.9669 155.9805@6.4371367 6.4371367 155.9805 155.9809@7.02614 7.02614 155.9809 249.967@7.033485 7.033485 249.967 249.9669@7.4643064 7.4643064 249.9669 155.9806@7.4604373 7.4604373 155.9806 302.0082@11.515516 11.515516 302.0082 217.9414@11.257353 11.257353 217.9414 217.9413@11.617817 11.617817 217.9413 302.0075@11.950846 11.950846 302.0075 217.9405@12.008258 12.008258 217.9405 103.9562@13.131591 13.131591 103.9562 565.0888@0.6727194 0.6727194 565.0888 260.0198@0.68120694 0.68120694 260.0198 223.9902@0.69705755 0.69705755 223.9902 280.9239@0.69517785 0.69517785 280.9239 502.2349@0.6975394 0.6975394 502.2349 283.0506@0.7014332 0.7014332 283.0506 240.0063@0.7029193 0.7029193 240.0063 284.0485@0.70260775 0.70260775 284.0485 138.0624@0.70702285 0.70702285 138.0624 277.0638@0.7066976 0.7066976 277.0638 201.0265@0.7111086 0.7111086 201.0265 556.0283@0.7057969 0.7057969 556.0283 968.0102@0.6766365 0.6766365 968.0102 579.1055@0.70785546 0.70785546 579.1055 240.0774@0.7090735 0.7090735 240.0774 260.0265@0.7028944 0.7028944 260.0265 140.0467@0.71603 0.71603 140.0467 278.0647@0.71411586 0.71411586 278.0647 264.0784@0.716119 0.716119 264.0784 267.0244@0.7180199 0.7180199 267.0244 244.0284@0.7134378 0.7134378 244.0284 250.0627@0.72923815 0.72923815 250.0627 249.0651@0.72837806 0.72837806 249.0651 236.0479@0.7330795 0.7330795 236.0479 235.0514@0.7331329 0.7331329 235.0514 980.663@0.76733094 0.76733094 980.663 292.0724@0.72656053 0.72656053 292.0724 204.1272@0.7267845 0.7267845 204.1272 231.0434@0.7521576 0.7521576 231.0434 819.1284@0.7556877 0.7556877 819.1284 438.0673@0.75769156 0.75769156 438.0673 981.4425@0.77761716 0.77761716 981.4425 981.527@0.7750126 0.7750126 981.527 270.0902@0.77920824 0.77920824 270.0902 385.1538@0.79575926 0.79575926 385.1538 377.0219@0.8253127 0.8253127 377.0219 208.0036@0.82640564 0.82640564 208.0036 145.9167@0.8278578 0.8278578 145.9167 344.0885@0.8323101 0.8323101 344.0885 500.1479@0.83832186 0.83832186 500.1479 980.331@0.8413277 0.8413277 980.331 273.0797@0.84529066 0.84529066 273.0797 489.1742@0.8458502 0.8458502 489.1742 239.268@0.8488558 0.8488558 239.268 717.7562@0.8493568 0.8493568 717.7562 956.3345@0.8482455 0.8482455 956.3345 478.6685@0.84874666 0.84874666 478.6685 717.2523@0.8493569 0.8493569 717.2523 266.1536@0.85335135 0.85335135 266.1536 874.3639@0.8523634 0.8523634 874.3639 369.7587@0.86738735 0.86738735 369.7587 369.6627@0.8703852 0.8703852 369.6627 794.3966@0.8744038 0.8744038 794.3966 850.3512@0.87840116 0.87840116 850.3512 796.4154@0.88442254 0.88442254 796.4154 234.0196@0.8142901 0.8142901 234.0196 768.3849@0.8923524 0.8923524 768.3849 744.3614@0.89740455 0.89740455 744.3614 414.2051@0.90453446 0.90453446 414.2051 770.3999@0.9069143 0.9069143 770.3999 466.1432@0.90646434 0.90646434 466.1432 782.3719@0.91975653 0.91975653 782.3719 274.0154@0.8731266 0.8731266 274.0154 618.2398@0.9067344 0.9067344 618.2398 275.0452@0.8758361 0.8758361 275.0452 453.1396@0.91948444 0.91948444 453.1396 806.9901@1.0034702 1.0034702 806.9901 350.2111@0.93078583 0.93078583 350.2111 472.1399@0.93952835 0.93952835 472.1399 237.103@0.94859993 0.94859993 237.103 698.22@0.98954475 0.98954475 698.22 708.0676@0.9415294 0.9415294 708.0676 226.0707@1.0054828 1.0054828 226.0707 212.0987@0.9455382 0.9455382 212.0987 140.0185@0.95148826 0.95148826 140.0185 482.1924@0.9640765 0.9640765 482.1924 168.0336@0.9662185 0.9662185 168.0336 138.0311@0.9594048 0.9594048 138.0311 850.3904@0.9715915 0.9715915 850.3904 314.0846@0.97477615 0.97477615 314.0846 972.0015@0.98351246 0.98351246 972.0015 301.0418@1.0070647 1.0070647 301.0418 114.0654@1.0065806 1.0065806 114.0654 414.2056@0.9599699 0.9599699 414.2056 220.0002@0.9216189 0.9216189 220.0002 616.3939@1.0210241 1.0210241 616.3939 495.1602@1.0225219 1.0225219 495.1602 633.3911@1.0284066 1.0284066 633.3911 634.3932@1.0300986 1.0300986 634.3932 659.4096@1.0302707 1.0302707 659.4096 492.284@1.0284191 1.0284191 492.284 257.1173@1.0306576 1.0306576 257.1173 136.0191@1.005948 1.005948 136.0191 534.9913@1.0338593 1.0338593 534.9913 389.1036@1.0312113 1.0312113 389.1036 578.9311@1.0327232 1.0327232 578.9311 325.19@1.035703 1.035703 325.19 525.2861@1.034072 1.034072 525.2861 572.922@1.037734 1.037734 572.922 372.1965@1.0338175 1.0338175 372.1965 239.0852@0.97552466 0.97552466 239.0852 692.4123@1.0529976 1.0529976 692.4123 360.2576@1.0415561 1.0415561 360.2576 374.2351@1.0906789 1.0906789 374.2351 167.0461@1.0364257 1.0364257 167.0461 282.1824@1.043646 1.043646 282.1824 486.3343@1.1150955 1.1150955 486.3343 584.8537@1.048434 1.048434 584.8537 686.3987@1.0492489 1.0492489 686.3987 573.3055@1.0480608 1.0480608 573.3055 568.2765@1.0376955 1.0376955 568.2765 147.9858@1.0473312 1.0473312 147.9858 204.0076@0.9744208 0.9744208 204.0076 266.1584@1.0617118 1.0617118 266.1584 364.2227@1.0791568 1.0791568 364.2227 673.3948@1.0479645 1.0479645 673.3948 475.3568@1.052951 1.052951 475.3568 551.9128@1.0517645 1.0517645 551.9128 310.1808@1.1139646 1.1139646 310.1808 501.3612@1.0738598 1.0738598 501.3612 574.898@1.0597821 1.0597821 574.898 463.0251@1.0620803 1.0620803 463.0251 982.6717@1.0658386 1.0658386 982.6717 595.9942@1.0637981 1.0637981 595.9942 976.653@1.0602676 1.0602676 976.653 596.1592@1.0637909 1.0637909 596.1592 593.9649@1.0650388 1.0650388 593.9649 469.6804@1.0657953 1.0657953 469.6804 597.8784@1.0602603 1.0602603 597.8784 907.6582@1.065706 1.065706 907.6582 474.3494@1.0569456 1.0569456 474.3494 598.0647@1.0612547 1.0612547 598.0647 468.9525@1.0677997 1.0677997 468.9525 398.3268@1.0585284 1.0585284 398.3268 595.0684@1.0725365 1.0725365 595.0684 540.8213@1.0749621 1.0749621 540.8213 633.4444@1.070034 1.070034 633.4444 540.7064@1.0687006 1.0687006 540.7064 430.1768@1.0894496 1.0894496 430.1768 604.4282@1.076578 1.076578 604.4282 146.0232@1.0700804 1.0700804 146.0232 540.9199@1.0792446 1.0792446 540.9199 932.6639@1.0704889 1.0704889 932.6639 614.4887@1.0792675 1.0792675 614.4887 602.4021@1.0881197 1.0881197 602.4021 381.2883@1.0801189 1.0801189 381.2883 852.6017@1.0830442 1.0830442 852.6017 539.7875@1.0818307 1.0818307 539.7875 593.7645@1.0710163 1.0710163 593.7645 539.8776@1.0815303 1.0815303 539.8776 274.0137@1.0217391 1.0217391 274.0137 174.0027@1.0910097 1.0910097 174.0027 648.4667@1.0861007 1.0861007 648.4667 340.2357@1.0899144 1.0899144 340.2357 341.2231@1.0910666 1.0910666 341.2231 621.4063@1.101718 1.101718 621.4063 331.0534@1.0894747 1.0894747 331.0534 692.4192@1.0649396 1.0649396 692.4192 300.2562@1.0885028 1.0885028 300.2562 732.5244@1.0938573 1.0938573 732.5244 415.3091@1.0938573 1.0938573 415.3091 400.3209@1.0952154 1.0952154 400.3209 828.5632@1.0899929 1.0899929 828.5632 664.4792@1.0896556 1.0896556 664.4792 656.4296@1.1005875 1.1005875 656.4296 580.4417@1.0972697 1.0972697 580.4417 666.4977@1.0999255 1.0999255 666.4977 579.4492@1.0922441 1.0922441 579.4492 616.4044@1.0997635 1.0997635 616.4044 822.5612@1.1003083 1.1003083 822.5612 425.3045@1.1038796 1.1038796 425.3045 547.38@1.1041367 1.1041367 547.38 147.0478@1.107998 1.107998 147.0478 188.1352@1.1429995 1.1429995 188.1352 175.0326@1.1088908 1.1088908 175.0326 483.3606@1.1065408 1.1065408 483.3606 374.2008@1.1063058 1.1063058 374.2008 598.459@1.1135013 1.1135013 598.459 620.4019@1.1053722 1.1053722 620.4019 678.4446@1.1101907 1.1101907 678.4446 583.4404@1.0982512 1.0982512 583.4404 599.4131@1.1079067 1.1079067 599.4131 192.0522@1.1026001 1.1026001 192.0522 350.2353@1.0574392 1.0574392 350.2353 150.0574@1.115927 1.115927 150.0574 368.2124@1.1740979 1.1740979 368.2124 414.9907@1.130223 1.130223 414.9907 569.4196@1.1198721 1.1198721 569.4196 370.2559@1.1224335 1.1224335 370.2559 416.9934@1.1292892 1.1292892 416.9934 397.2663@1.1298895 1.1298895 397.2663 290.1396@1.1309403 1.1309403 290.1396 566.4296@1.1257346 1.1257346 566.4296 360.2061@1.1100582 1.1100582 360.2061 498.3557@1.1303039 1.1303039 498.3557 567.3967@1.1187562 1.1187562 567.3967 441.3266@1.1346097 1.1346097 441.3266 241.1514@1.1369538 1.1369538 241.1514 198.1598@1.1376804 1.1376804 198.1598 403.0012@1.1379561 1.1379561 403.0012 516.3358@1.1375837 1.1375837 516.3358 174.0151@1.1352885 1.1352885 174.0151 638.4146@1.1192497 1.1192497 638.4146 430.9829@1.1401038 1.1401038 430.9829 400.9893@1.1389352 1.1389352 400.9893 662.3896@1.1031413 1.1031413 662.3896 573.3774@1.1048361 1.1048361 573.3774 196.1393@1.0794075 1.0794075 196.1393 514.3673@1.1443222 1.1443222 514.3673 196.0855@1.1452937 1.1452937 196.0855 152.077@1.1211826 1.1211826 152.077 320.1989@1.1321547 1.1321547 320.1989 372.0873@1.1534654 1.1534654 372.0873 492.3542@1.1553655 1.1553655 492.3542 238.1392@1.1423794 1.1423794 238.1392 168.1051@1.1449828 1.1449828 168.1051 281.1344@1.1519879 1.1519879 281.1344 322.1886@1.1388993 1.1388993 322.1886 182.1216@1.1622151 1.1622151 182.1216 210.1324@1.153667 1.153667 210.1324 574.4195@1.130421 1.130421 574.4195 88.0523@1.2450577 1.2450577 88.0523 390.2664@1.1673031 1.1673031 390.2664 241.123@1.1600062 1.1600062 241.123 224.1402@1.1853178 1.1853178 224.1402 272.1699@1.1566694 1.1566694 272.1699 172.1027@1.160466 1.160466 172.1027 126.1035@1.168425 1.168425 126.1035 969.4684@1.1760429 1.1760429 969.4684 184.1147@1.1747792 1.1747792 184.1147 672.3726@1.1780474 1.1780474 672.3726 169.0383@1.1255075 1.1255075 169.0383 222.1503@1.1820565 1.1820565 222.1503 418.2379@1.1086303 1.1086303 418.2379 956.9753@1.1215225 1.1215225 956.9753 540.3976@1.1582689 1.1582689 540.3976 585.2548@1.1882935 1.1882935 585.2548 188.1095@1.2056899 1.2056899 188.1095 442.2737@1.1891392 1.1891392 442.2737 460.2929@1.1757661 1.1757661 460.2929 618.2226@1.191511 1.191511 618.2226 282.1583@1.1098318 1.1098318 282.1583 299.2331@1.1960889 1.1960889 299.2331 444.1247@1.195278 1.195278 444.1247 262.1386@1.1969293 1.1969293 262.1386 422.2244@1.1334902 1.1334902 422.2244 333.2246@1.1970913 1.1970913 333.2246 502.2755@1.1150783 1.1150783 502.2755 425.2062@1.1972209 1.1972209 425.2062 433.9863@1.2038606 1.2038606 433.9863 498.2234@1.1164066 1.1164066 498.2234 500.2393@1.1325821 1.1325821 500.2393 96.0478@1.2051097 1.2051097 96.0478 262.8954@1.2060919 1.2060919 262.8954 298.044@1.2388741 1.2388741 298.044 186.1203@1.1622428 1.1622428 186.1203 969.5543@1.1746991 1.1746991 969.5543 169.0376@1.2717232 1.2717232 169.0376 274.1681@1.2782812 1.2782812 274.1681 238.1107@1.175586 1.175586 238.1107 432.2138@1.2863368 1.2863368 432.2138 446.2308@1.2296205 1.2296205 446.2308 188.0141@1.280445 1.280445 188.0141 186.0945@1.3000876 1.3000876 186.0945 276.0982@1.3012898 1.3012898 276.0982 192.9586@1.2991925 1.2991925 192.9586 204.1352@1.3280985 1.3280985 204.1352 244.12@1.4473238 1.4473238 244.12 340.0801@1.3294032 1.3294032 340.0801 298.0435@1.3182206 1.3182206 298.0435 274.1691@1.3304056 1.3304056 274.1691 237.956@1.3237265 1.3237265 237.956 344.035@1.3852837 1.3852837 344.035 264.0611@1.3959045 1.3959045 264.0611 250.0632@1.3962988 1.3962988 250.0632 230.0967@1.3866303 1.3866303 230.0967 344.0379@1.4331493 1.4331493 344.0379 298.0443@1.4305768 1.4305768 298.0443 322.1411@1.4821968 1.4821968 322.1411 192.9585@1.4453081 1.4453081 192.9585 237.9556@1.4451104 1.4451104 237.9556 343.0506@1.5039122 1.5039122 343.0506 264.0594@1.5387102 1.5387102 264.0594 322.1406@1.5723765 1.5723765 322.1406 204.9729@1.5657983 1.5657983 204.9729 112.0258@1.6223435 1.6223435 112.0258 382.0996@1.6190548 1.6190548 382.0996 237.9561@1.6415799 1.6415799 237.9561 557.2442@1.6607431 1.6607431 557.2442 238.065@1.6470939 1.6470939 238.065 158.0602@1.6772703 1.6772703 158.0602 164.0287@1.7935166 1.7935166 164.0287 182.0387@1.7840109 1.7840109 182.0387 275.011@1.8360479 1.8360479 275.011 158.0324@1.869931 1.869931 158.0324 164.0281@1.8701235 1.8701235 164.0281 263.0465@1.9028051 1.9028051 263.0465 295.0569@1.9399484 1.9399484 295.0569 280.0608@1.9433832 1.9433832 280.0608 120.1352@1.8957543 1.8957543 120.1352 252.0413@1.9037106 1.9037106 252.0413 132.0761@1.9561913 1.9561913 132.0761 286.1428@1.958661 1.958661 286.1428 258.0877@1.957632 1.957632 258.0877 154.0262@1.9518306 1.9518306 154.0262 295.1868@1.9600004 1.9600004 295.1868 268.077@1.9624633 1.9624633 268.077 294.0687@1.9626217 1.9626217 294.0687 251.0449@1.9501252 1.9501252 251.0449 296.0502@1.9397473 1.9397473 296.0502 310.1705@2.0226815 2.0226815 310.1705 250.0589@1.9830601 1.9830601 250.0589 286.1395@2.0001044 2.0001044 286.1395 958.5234@1.993612 1.993612 958.5234 310.0867@2.0180268 2.0180268 310.0867 372.1171@2.0177436 2.0177436 372.1171 380.1297@2.0202491 2.0202491 380.1297 311.0627@2.0165212 2.0165212 311.0627 252.0408@2.0175772 2.0175772 252.0408 151.1665@2.1037111 2.1037111 151.1665 216.0949@2.037844 2.037844 216.0949 197.0588@2.0821803 2.0821803 197.0588 309.0633@2.090495 2.090495 309.0633 101.0111@2.0985591 2.0985591 101.0111 221.0482@2.1065075 2.1065075 221.0482 196.0561@2.138461 2.138461 196.0561 288.0858@2.1463478 2.1463478 288.0858 958.5284@2.204012 2.204012 958.5284 195.1684@2.2080338 2.2080338 195.1684 288.0976@2.3348863 2.3348863 288.0976 284.037@2.3625197 2.3625197 284.037 223.12@2.3623214 2.3623214 223.12 958.4585@2.2493563 2.2493563 958.4585 897.5896@2.423178 2.423178 897.5896 284.0365@2.6234372 2.6234372 284.0365 260.1247@2.4322002 2.4322002 260.1247 897.5859@2.4552064 2.4552064 897.5859 706.9958@2.4142745 2.4142745 706.9958 162.0526@2.5969126 2.5969126 162.0526 102.0317@2.643215 2.643215 102.0317 958.5969@2.6781478 2.6781478 958.5969 162.0526@2.734121 2.734121 162.0526 216.9239@2.7208798 2.7208798 216.9239 362.0764@2.8000546 2.8000546 362.0764 313.1781@2.750531 2.750531 313.1781 136.9016@2.7562692 2.7562692 136.9016 314.1732@2.7302902 2.7302902 314.1732 C9 H10 S 90.0317@2.7345145 2.7345145 90.0317 195.0528@2.8529644 2.8529644 195.0528 94.0412@2.874213 2.874213 94.0412 692.9803@2.793863 2.793863 692.9803 593.2121@2.9176779 2.9176779 593.2121 217.0877@2.9193065 2.9193065 217.0877 195.0523@2.9351635 2.9351635 195.0523 172.8382@3.205714 3.205714 172.8382 359.1195@3.0376062 3.0376062 359.1195 179.1695@3.0386345 3.0386345 179.1695 499.2935@3.2777944 3.2777944 499.2935 518.2438@3.3440654 3.3440654 518.2438 454.1808@3.3652534 3.3652534 454.1808 518.2446@3.3911338 3.3911338 518.2446 588.1673@3.407716 3.407716 588.1673 138.0312@3.430188 3.430188 138.0312 588.1685@3.4132068 3.4132068 588.1685 557.3353@3.5519416 3.5519416 557.3353 158.8786@4.070425 4.070425 158.8786 884.5362@4.3512745 4.3512745 884.5362 517.2995@4.700867 4.700867 517.2995 172.0342@4.8272734 4.8272734 172.0342 351.1569@4.818877 4.818877 351.1569 517.2974@4.82298 4.82298 517.2974 172.0344@5.0212555 5.0212555 172.0344 240.9472@4.9198947 4.9198947 240.9472 825.5497@5.0643387 5.0643387 825.5497 851.5619@5.06627 5.06627 851.5619 829.9902@5.073373 5.073373 829.9902 805.2772@5.1132565 5.1132565 805.2772 805.9812@5.1330132 5.1330132 805.9812 804.2342@5.1371875 5.1371875 804.2342 805.2678@5.1551285 5.1551285 805.2678 219.9614@5.1564107 5.1564107 219.9614 250.0437@5.234679 5.234679 250.0437 157.9602@5.2946553 5.2946553 157.9602 569.2699@5.3394885 5.3394885 569.2699 681.2451@5.3932986 5.3932986 681.2451 465.3068@5.4566627 5.4566627 465.3068 222.0181@5.583307 5.583307 222.0181 844.6639@5.9016824 5.9016824 844.6639 633.3258@6.353821 6.353821 633.3258 553.3136@6.3601336 6.3601336 553.3136 93.0325@6.3703303 6.3703303 93.0325 566.8946@6.4483833 6.4483833 566.8946 579.3513@6.447094 6.447094 579.3513 565.8358@6.450103 6.450103 565.8358 302.0071@6.458575 6.458575 302.0071 542.633@6.46254 6.46254 542.633 566.7234@6.459793 6.459793 566.7234 542.725@6.4684873 6.4684873 542.725 503.2982@6.482364 6.482364 503.2982 117.9355@6.4078636 6.4078636 117.9355 117.9356@6.5883904 6.5883904 117.9356 188.9484@0.6997941 0.6997941 188.9484 114.9962@0.67147654 0.67147654 114.9962 397.1519@0.6716275 0.6716275 397.1519 343.9902@0.69557416 0.69557416 343.9902 273.9606@0.7000849 0.7000849 273.9606 380.1915@0.70710117 0.70710117 380.1915 396.1925@0.70921963 0.70921963 396.1925 367.1707@0.7184209 0.7184209 367.1707 214.0489@0.74770963 0.74770963 214.0489 465.1095@0.7479158 0.7479158 465.1095 232.0482@0.72681975 0.72681975 232.0482 259.1091@0.7303139 0.7303139 259.1091 440.0551@0.7343091 0.7343091 440.0551 241.9863@0.7199687 0.7199687 241.9863 150.1037@0.740538 0.740538 150.1037 463.1296@0.7400173 0.7400173 463.1296 981.3883@0.774886 0.774886 981.3883 248.0509@0.76477194 0.76477194 248.0509 246.0647@0.7913503 0.7913503 246.0647 426.2141@0.88221174 0.88221174 426.2141 190.0049@0.8150158 0.8150158 190.0049 414.1744@0.8870892 0.8870892 414.1744 370.9739@0.8908965 0.8908965 370.9739 370.8906@0.90681535 0.90681535 370.8906 763.3431@0.89886177 0.89886177 763.3431 836.3088@0.9089662 0.9089662 836.3088 262.0196@0.8625684 0.8625684 262.0196 259.0515@0.921777 0.921777 259.0515 983.9955@0.9066211 0.9066211 983.9955 428.2198@0.91887885 0.91887885 428.2198 696.3691@0.9363722 0.9363722 696.3691 183.1124@0.9485237 0.9485237 183.1124 240.2043@0.94850415 0.94850415 240.2043 213.9864@0.9702585 0.9702585 213.9864 452.1471@0.95673084 0.95673084 452.1471 290.0451@0.97910947 0.97910947 290.0451 316.1339@0.994098 0.994098 316.1339 241.0756@0.9955523 0.9955523 241.0756 202.9635@0.98387074 0.98387074 202.9635 415.2165@1.0062697 1.0062697 415.2165 274.8567@1.0161021 1.0161021 274.8567 278.8536@1.0168642 1.0168642 278.8536 374.1026@1.0317843 1.0317843 374.1026 639.3905@1.0258015 1.0258015 639.3905 408.1784@1.0432812 1.0432812 408.1784 285.2734@1.0266489 1.0266489 285.2734 368.3511@1.028655 1.028655 368.3511 420.0607@1.0356214 1.0356214 420.0607 375.1127@1.0384132 1.0384132 375.1127 296.2562@1.0358096 1.0358096 296.2562 505.2772@1.0382879 1.0382879 505.2772 376.2188@1.0370483 1.0370483 376.2188 282.8831@1.0386865 1.0386865 282.8831 971.4428@1.0396895 1.0396895 971.4428 432.2201@1.0393941 1.0393941 432.2201 481.381@1.0407417 1.0407417 481.381 354.1878@1.011906 1.011906 354.1878 476.374@1.0470797 1.0470797 476.374 318.2267@1.0622517 1.0622517 318.2267 183.002@1.0510736 1.0510736 183.002 95.9894@1.054589 1.054589 95.9894 489.044@1.0538992 1.0538992 489.044 377.0656@1.1297293 1.1297293 377.0656 646.4066@1.0620666 1.0620666 646.4066 596.1001@1.0617173 1.0617173 596.1001 596.0114@1.0573109 1.0573109 596.0114 597.9369@1.055045 1.055045 597.9369 472.2271@1.0541418 1.0541418 472.2271 486.3517@1.1014767 1.1014767 486.3517 923.6789@1.0680538 1.0680538 923.6789 902.6349@1.0719343 1.0719343 902.6349 439.3386@1.0718583 1.0718583 439.3386 892.6362@1.0702469 1.0702469 892.6362 200.1748@1.063845 1.063845 200.1748 465.3516@1.1038712 1.1038712 465.3516 917.6629@1.0677783 1.0677783 917.6629 184.0197@1.0727073 1.0727073 184.0197 524.4056@1.0697846 1.0697846 524.4056 489.3505@1.0801184 1.0801184 489.3505 282.1513@1.0864451 1.0864451 282.1513 482.3572@1.1310669 1.1310669 482.3572 448.2049@1.0636525 1.0636525 448.2049 880.6244@1.0786057 1.0786057 880.6244 774.5242@1.0778266 1.0778266 774.5242 557.4079@1.0884991 1.0884991 557.4079 504.3735@1.0716857 1.0716857 504.3735 625.4627@1.0778102 1.0778102 625.4627 623.4376@1.0841748 1.0841748 623.4376 437.3309@1.0731567 1.0731567 437.3309 133.8753@1.0808197 1.0808197 133.8753 626.4726@1.1113716 1.1113716 626.4726 315.2432@1.0848325 1.0848325 315.2432 374.2665@1.0858674 1.0858674 374.2665 493.115@1.0909276 1.0909276 493.115 416.2884@1.0990591 1.0990591 416.2884 620.4548@1.089917 1.089917 620.4548 576.4664@1.0980611 1.0980611 576.4664 284.9631@1.0962579 1.0962579 284.9631 617.4105@1.0972809 1.0972809 617.4105 320.2578@1.0987253 1.0987253 320.2578 619.1461@1.1001524 1.1001524 619.1461 94.0511@1.1018871 1.1018871 94.0511 685.1508@1.1021583 1.1021583 685.1508 300.0352@1.0992692 1.0992692 300.0352 820.5476@1.1204364 1.1204364 820.5476 550.3828@1.1139123 1.1139123 550.3828 376.8891@1.1063042 1.1063042 376.8891 332.9404@1.1076739 1.1076739 332.9404 347.2808@1.1061699 1.1061699 347.2808 595.1217@1.1066716 1.1066716 595.1217 193.0206@1.1076742 1.1076742 193.0206 628.4538@1.0987571 1.0987571 628.4538 306.2157@1.1072792 1.1072792 306.2157 384.2599@1.0981044 1.0981044 384.2599 296.963@1.1100451 1.1100451 296.963 457.0214@1.108723 1.108723 457.0214 609.1381@1.10968 1.10968 609.1381 558.4291@1.1069416 1.1069416 558.4291 623.1529@1.1096804 1.1096804 623.1529 359.9587@1.1116856 1.1116856 359.9587 548.3672@1.1134999 1.1134999 548.3672 163.0703@1.1151952 1.1151952 163.0703 628.0248@1.1116859 1.1116859 628.0248 644.0196@1.1121871 1.1121871 644.0196 637.1685@1.1116862 1.1116862 637.1685 211.0303@1.1161981 1.1161981 211.0303 108.0399@1.0609956 1.0609956 108.0399 321.0772@1.1141934 1.1141934 321.0772 544.317@1.1159667 1.1159667 544.317 347.057@1.1146947 1.1146947 347.057 150.0509@1.1164614 1.1164614 150.0509 136.0303@1.1212122 1.1212122 136.0303 267.1004@1.1187056 1.1187056 267.1004 283.095@1.1161993 1.1161993 283.095 179.0686@1.1169356 1.1169356 179.0686 294.9468@1.1161995 1.1161995 294.9468 147.0664@1.1086801 1.1086801 147.0664 520.4013@1.1158637 1.1158637 520.4013 331.0625@1.1202111 1.1202111 331.0625 132.0457@1.1237206 1.1237206 132.0457 199.0702@1.1083215 1.1083215 199.0702 320.2346@1.091909 1.091909 320.2346 148.0567@1.126968 1.126968 148.0567 536.2571@1.125855 1.125855 536.2571 546.3419@1.1255543 1.1255543 546.3419 584.4483@1.129923 1.129923 584.4483 586.2995@1.1189437 1.1189437 586.2995 225.1269@1.1349941 1.1349941 225.1269 422.265@1.1373852 1.1373852 422.265 326.1897@1.154502 1.154502 326.1897 362.1615@1.1194406 1.1194406 362.1615 145.0622@1.144357 1.144357 145.0622 340.0241@1.1427981 1.1427981 340.0241 349.0561@1.1540563 1.1540563 349.0561 258.0358@1.1518412 1.1518412 258.0358 270.1635@1.1543238 1.1543238 270.1635 650.38@1.1608303 1.1608303 650.38 124.0345@1.1613319 1.1613319 124.0345 338.2103@1.1520298 1.1520298 338.2103 238.1135@1.1772351 1.1772351 238.1135 193.0201@1.1743717 1.1743717 193.0201 580.2333@1.1633568 1.1633568 580.2333 664.2425@1.1801419 1.1801419 664.2425 538.271@1.0584251 1.0584251 538.271 424.2077@1.1952326 1.1952326 424.2077 450.2978@1.1890485 1.1890485 450.2978 136.0855@1.1886343 1.1886343 136.0855 688.3873@1.1532248 1.1532248 688.3873 442.2605@1.192304 1.192304 442.2605 594.1335@1.1954342 1.1954342 594.1335 502.3182@1.1784023 1.1784023 502.3182 178.0668@1.1982192 1.1982192 178.0668 302.1483@1.1360531 1.1360531 302.1483 488.3439@1.1298907 1.1298907 488.3439 286.1818@1.1744149 1.1744149 286.1818 143.0212@1.1972054 1.1972054 143.0212 630.1113@1.2002082 1.2002082 630.1113 345.0404@1.2064681 1.2064681 345.0404 456.9331@1.2325466 1.2325466 456.9331 509.8925@1.2029672 1.2029672 509.8925 283.0936@1.2804768 1.2804768 283.0936 268.1214@1.3015484 1.3015484 268.1214 94.0415@1.2913268 1.2913268 94.0415 348.0596@1.3266338 1.3266338 348.0596 968.0101@1.3413218 1.3413218 968.0101 934.9963@1.3566196 1.3566196 934.9963 94.0415@1.3652132 1.3652132 94.0415 172.0411@1.4195789 1.4195789 172.0411 130.0455@1.3857976 1.3857976 130.0455 138.0312@1.3054583 1.3054583 138.0312 78.047@1.4326673 1.4326673 78.047 194.0574@1.433671 1.433671 194.0574 968.0103@1.5784084 1.5784084 968.0103 585.2379@1.5037477 1.5037477 585.2379 969.0095@1.5768344 1.5768344 969.0095 138.0312@1.5054884 1.5054884 138.0312 94.0416@1.5158306 1.5158306 94.0416 584.2649@1.5286888 1.5286888 584.2649 968.773@1.5644622 1.5644622 968.773 967.008@1.543581 1.543581 967.008 971.0243@1.4766039 1.4766039 971.0243 135.9006@1.5719032 1.5719032 135.9006 138.0318@1.6259025 1.6259025 138.0318 332.0647@1.5855367 1.5855367 332.0647 387.0904@1.6240026 1.6240026 387.0904 934.9964@1.6354059 1.6354059 934.9964 171.0354@1.651871 1.651871 171.0354 282.0604@1.7758342 1.7758342 282.0604 706.9958@1.7822345 1.7822345 706.9958 806.991@1.6605761 1.6605761 806.991 331.0609@1.7992952 1.7992952 331.0609 347.0564@1.8113378 1.8113378 347.0564 706.9953@1.8727434 1.8727434 706.9953 202.0011@1.8484693 1.8484693 202.0011 464.2068@1.8744818 1.8744818 464.2068 331.0614@1.8765684 1.8765684 331.0614 106.9673@1.9176557 1.9176557 106.9673 883.9998@1.8581944 1.8581944 883.9998 220.0398@1.9281244 1.9281244 220.0398 104.047@1.9468035 1.9468035 104.047 202.0538@1.9379783 1.9379783 202.0538 446.2301@1.946806 1.946806 446.2301 432.2179@1.9462223 1.9462223 432.2179 202.9635@1.947101 1.947101 202.9635 194.0951@1.9532633 1.9532633 194.0951 331.0615@1.9478259 1.9478259 331.0615 267.1008@1.8596619 1.8596619 267.1008 132.0422@1.9498259 1.9498259 132.0422 342.2052@1.9643701 1.9643701 342.2052 327.1928@1.9531937 1.9531937 327.1928 322.2325@1.9738415 1.9738415 322.2325 300.16@2.0182405 2.0182405 300.16 172.0734@1.9637679 1.9637679 172.0734 283.0947@1.9784205 1.9784205 283.0947 188.09@1.9690511 1.9690511 188.09 321.2214@1.9759426 1.9759426 321.2214 347.0559@1.994474 1.994474 347.0559 958.539@2.0400445 2.0400445 958.539 202.9638@2.0133584 2.0133584 202.9638 232.9382@2.0051334 2.0051334 232.9382 342.2033@2.0266378 2.0266378 342.2033 354.209@2.0224237 2.0224237 354.209 400.1605@2.0092244 2.0092244 400.1605 600.5312@2.0204794 2.0204794 600.5312 340.2057@2.1092806 2.1092806 340.2057 371.1228@2.0198708 2.0198708 371.1228 959.5177@2.040735 2.040735 959.5177 300.1554@2.0423765 2.0423765 300.1554 203.0439@2.035146 2.035146 203.0439 145.0728@2.0632193 2.0632193 145.0728 218.0512@2.0096014 2.0096014 218.0512 200.045@2.081184 2.081184 200.045 342.2054@2.0825124 2.0825124 342.2054 348.0551@2.1193633 2.1193633 348.0551 984.9969@2.1496925 2.1496925 984.9969 856.9816@2.108446 2.108446 856.9816 340.206@2.314784 2.314784 340.206 958.3965@2.2449083 2.2449083 958.3965 182.0445@2.3152096 2.3152096 182.0445 706.9952@2.329336 2.329336 706.9952 511.258@2.3878336 2.3878336 511.258 957.6187@2.6210492 2.6210492 957.6187 958.3545@2.7331326 2.7331326 958.3545 340.2053@2.6878843 2.6878843 340.2053 632.245@2.681175 2.681175 632.245 100.9332@2.710172 2.710172 100.9332 Oxolan-3-one 467.9771@2.7566621 2.7566621 467.9771 182.0575@2.7555902 2.7555902 182.0575 130.0625@2.7700212 2.7700212 130.0625 135.9008@2.703598 2.703598 135.9008 137.8976@2.9179025 2.9179025 137.8976 284.0373@2.7694592 2.7694592 284.0373 650.2554@2.7699537 2.7699537 650.2554 135.901@2.8326442 2.8326442 135.901 113.9928@2.8224652 2.8224652 113.9928 632.2469@2.8475697 2.8475697 632.2469 202.9635@2.9121969 2.9121969 202.9635 130.0626@2.8665922 2.8665922 130.0626 135.9011@2.9141796 2.9141796 135.9011 130.0626@2.975969 2.975969 130.0626 135.9006@2.9908864 2.9908864 135.9006 179.1705@3.052976 3.052976 179.1705 179.2162@3.036698 3.036698 179.2162 181.0618@2.92341 2.92341 181.0618 130.0616@3.2477887 3.2477887 130.0616 118.0623@3.6814182 3.6814182 118.0623 220.8519@3.6567392 3.6567392 220.8519 331.0613@4.017844 4.017844 331.0613 332.0651@4.4872627 4.4872627 332.0651 332.0634@4.5340886 4.5340886 332.0634 208.9759@4.9022813 4.9022813 208.9759 331.0612@4.7847023 4.7847023 331.0612 921.5642@5.0166426 5.0166426 921.5642 881.6068@5.0178866 5.0178866 881.6068 779.5614@5.189167 5.189167 779.5614 249.9668@5.397834 5.397834 249.9668 331.0603@5.3351426 5.3351426 331.0603 249.9673@5.46877 5.46877 249.9673 226.0708@5.5357866 5.5357866 226.0708 250.0523@5.63999 5.63999 250.0523 331.0765@5.69567 5.69567 331.0765 216.0709@5.74581 5.74581 216.0709 181.9915@5.6905017 5.6905017 181.9915 202.0497@6.0191364 6.0191364 202.0497 613.333@6.2611966 6.2611966 613.333 155.9807@6.447073 6.447073 155.9807 249.9666@6.402129 6.402129 249.9666 616.3539@6.3595805 6.3595805 616.3539 120.1361@6.436416 6.436416 120.1361 542.018@6.4600835 6.4600835 542.018 131.9729@7.919316 7.919316 131.9729 967.008@10.676825 10.676825 967.008 217.9412@10.598026 10.598026 217.9412 867.0095@10.599313 10.599313 867.0095 217.9408@10.801859 10.801859 217.9408 108.0322@0.67098117 0.67098117 108.0322 495.0467@0.66188765 0.66188765 495.0467 509.0626@0.6663972 0.6663972 509.0626 883.9993@0.7206524 0.7206524 883.9993 381.9822@0.6949581 0.6949581 381.9822 753.1365@0.70046985 0.70046985 753.1365 354.8313@0.7024742 0.7024742 354.8313 384.0505@0.7025838 0.7025838 384.0505 240.0781@0.70550656 0.70550656 240.0781 617.117@0.7064828 0.7064828 617.117 589.0893@0.7097791 0.7097791 589.0893 354.0396@0.7083198 0.7083198 354.0396 725.1053@0.7084873 0.7084873 725.1053 205.9985@0.7301559 0.7301559 205.9985 176.0248@0.717715 0.717715 176.0248 350.0095@0.71597093 0.71597093 350.0095 244.0173@0.71880996 0.71880996 244.0173 336.0282@0.7220197 0.7220197 336.0282 338.0435@0.7229656 0.7229656 338.0435 601.1292@0.72452223 0.72452223 601.1292 573.0947@0.72802997 0.72802997 573.0947 416.1844@0.7263063 0.7263063 416.1844 587.1113@0.73003435 0.73003435 587.1113 401.1717@0.7358836 0.7358836 401.1717 245.0951@0.7416269 0.7416269 245.0951 559.0778@0.73955536 0.73955536 559.0778 334.0137@0.7410588 0.7410588 334.0137 412.0244@0.74922293 0.74922293 412.0244 435.0994@0.75221175 0.75221175 435.0994 281.9863@0.7495777 0.7495777 281.9863 775.1015@0.7508043 0.7508043 775.1015 390.0423@0.75286686 0.75286686 390.0423 122.0727@0.75230026 0.75230026 122.0727 817.147@0.7527271 0.7527271 817.147 384.0039@0.7557032 0.7557032 384.0039 980.6733@0.76456225 0.76456225 980.6733 415.0365@0.77684784 0.77684784 415.0365 400.0265@0.7817325 0.7817325 400.0265 437.0282@0.78666115 0.78666115 437.0282 100.9328@0.79551077 0.79551077 100.9328 218.0298@0.7745944 0.7745944 218.0298 408.9909@0.78446656 0.78446656 408.9909 138.0318@0.8256021 0.8256021 138.0318 218.0028@0.8251101 0.8251101 218.0028 867.0101@0.8191086 0.8191086 867.0101 122.0684@0.8392831 0.8392831 122.0684 332.0563@0.85682464 0.85682464 332.0563 428.1392@0.8800045 0.8800045 428.1392 333.0487@0.88267905 0.88267905 333.0487 208.9461@0.8809998 0.8809998 208.9461 206.9477@0.88439035 0.88439035 206.9477 246.0194@0.88300467 0.88300467 246.0194 162.9191@0.89799315 0.89799315 162.9191 456.2426@0.8985617 0.8985617 456.2426 466.1255@0.84138066 0.84138066 466.1255 451.0971@0.87689877 0.87689877 451.0971 94.0415@0.9043573 0.9043573 94.0415 244.0044@0.91328543 0.91328543 244.0044 550.2948@0.93808055 0.93808055 550.2948 208.0473@0.9488088 0.9488088 208.0473 398.1901@0.9581921 0.9581921 398.1901 205.9878@0.99645025 0.99645025 205.9878 426.3045@1.0862652 1.0862652 426.3045 370.2491@1.0392603 1.0392603 370.2491 415.2339@1.0220357 1.0220357 415.2339 498.9523@1.0177815 1.0177815 498.9523 612.3636@1.0504763 1.0504763 612.3636 588.3819@1.0241302 1.0241302 588.3819 611.355@1.0283728 1.0283728 611.355 591.2743@1.0323929 1.0323929 591.2743 531.2863@1.0372727 1.0372727 531.2863 532.9889@1.0343931 1.0343931 532.9889 517.2728@1.0339934 1.0339934 517.2728 655.3855@1.036294 1.036294 655.3855 538.2738@1.0403026 1.0403026 538.2738 624.3452@1.0367144 1.0367144 624.3452 456.3332@1.0462978 1.0462978 456.3332 562.4739@1.0367506 1.0367506 562.4739 512.2513@1.0445095 1.0445095 512.2513 524.2659@1.0453132 1.0453132 524.2659 668.3628@1.0460993 1.0460993 668.3628 587.2989@1.0470344 1.0470344 587.2989 542.2641@1.058283 1.058283 542.2641 455.3567@1.0679646 1.0679646 455.3567 575.0474@1.0544412 1.0544412 575.0474 344.2174@1.1241752 1.1241752 344.2174 691.3969@1.0437589 1.0437589 691.3969 571.4521@1.0579363 1.0579363 571.4521 462.3386@1.0634379 1.0634379 462.3386 98.9516@1.0665427 1.0665427 98.9516 637.4443@1.0625135 1.0625135 637.4443 921.6703@1.0653967 1.0653967 921.6703 621.4527@1.0747229 1.0747229 621.4527 593.9793@1.0644677 1.0644677 593.9793 300.1566@1.0482011 1.0482011 300.1566 458.3047@1.0585028 1.0585028 458.3047 504.065@1.0654702 1.0654702 504.065 898.6234@1.0673468 1.0673468 898.6234 501.3389@1.0674757 1.0674757 501.3389 374.0721@1.0683566 1.0683566 374.0721 216.0314@1.0704993 1.0704993 216.0314 397.2903@1.0743864 1.0743864 397.2903 935.68@1.0686997 1.0686997 935.68 429.2745@1.0793266 1.0793266 429.2745 525.3829@1.081663 1.081663 525.3829 694.4187@1.060803 1.060803 694.4187 614.4676@1.1024152 1.1024152 614.4676 636.4496@1.0768048 1.0768048 636.4496 594.1023@1.0795075 1.0795075 594.1023 414.2941@1.0892649 1.0892649 414.2941 262.0467@1.0753593 1.0753593 262.0467 416.2878@1.1027027 1.1027027 416.2878 527.3436@1.0774963 1.0774963 527.3436 622.4285@1.1064632 1.1064632 622.4285 560.4185@1.086785 1.086785 560.4185 652.4278@1.0837007 1.0837007 652.4278 300.044@1.0856366 1.0856366 300.044 638.4454@1.0912015 1.0912015 638.4454 798.5741@1.0882198 1.0882198 798.5741 648.4387@1.0905806 1.0905806 648.4387 774.5474@1.0890164 1.0890164 774.5474 922.6533@1.0922945 1.0922945 922.6533 817.593@1.0921557 1.0921557 817.593 595.0027@1.0769743 1.0769743 595.0027 594.8492@1.0749378 1.0749378 594.8492 838.5877@1.0918472 1.0918472 838.5877 851.5938@1.0930063 1.0930063 851.5938 874.6011@1.0897247 1.0897247 874.6011 573.3987@1.0870169 1.0870169 573.3987 862.5943@1.0953048 1.0953048 862.5943 865.6099@1.0913522 1.0913522 865.6099 362.0657@1.103577 1.103577 362.0657 473.3241@1.0908738 1.0908738 473.3241 782.5319@1.1012809 1.1012809 782.5319 565.2991@1.1001246 1.1001246 565.2991 837.5796@1.1013733 1.1013733 837.5796 548.354@1.1175104 1.1175104 548.354 481.3466@1.1061155 1.1061155 481.3466 820.5566@1.1024578 1.1024578 820.5566 453.3267@1.1120254 1.1120254 453.3267 360.2118@1.1106724 1.1106724 360.2118 469.3696@1.1228044 1.1228044 469.3696 296.2079@1.1149703 1.1149703 296.2079 572.3702@1.1069858 1.1069858 572.3702 204.072@1.1183565 1.1183565 204.072 421.3092@1.1215105 1.1215105 421.3092 84.0327@1.0907086 1.0907086 84.0327 368.2509@1.1311288 1.1311288 368.2509 370.2483@1.126517 1.126517 370.2483 540.4276@1.1648496 1.1648496 540.4276 216.0304@1.1239024 1.1239024 216.0304 566.3846@1.1269832 1.1269832 566.3846 290.1196@1.13548 1.13548 290.1196 810.5557@1.1224488 1.1224488 810.5557 838.5714@1.130657 1.130657 838.5714 396.2606@1.140582 1.140582 396.2606 389.1695@1.1127677 1.1127677 389.1695 144.0049@1.1376 1.1376 144.0049 456.3316@1.14911 1.14911 456.3316 395.1959@1.138538 1.138538 395.1959 326.9029@1.1406436 1.1406436 326.9029 107.0491@1.143198 1.143198 107.0491 569.3708@1.1386665 1.1386665 569.3708 542.3734@1.1336972 1.1336972 542.3734 466.3556@1.1397009 1.1397009 466.3556 414.119@1.0885367 1.0885367 414.119 265.9909@1.1435928 1.1435928 265.9909 424.2703@1.1383216 1.1383216 424.2703 428.1549@1.1446828 1.1446828 428.1549 196.2254@1.1475621 1.1475621 196.2254 381.0289@1.1465595 1.1465595 381.0289 143.9495@1.1185437 1.1185437 143.9495 145.0575@1.137987 1.137987 145.0575 358.2611@1.1400174 1.1400174 358.2611 278.0247@1.1537006 1.1537006 278.0247 601.3889@1.1118495 1.1118495 601.3889 414.2953@1.1493604 1.1493604 414.2953 298.06@1.1506051 1.1506051 298.06 164.0431@1.1633028 1.1633028 164.0431 583.239@1.1539916 1.1539916 583.239 242.1267@1.1641564 1.1641564 242.1267 420.2944@1.15791 1.15791 420.2944 124.0884@1.1490664 1.1490664 124.0884 182.0914@1.1438406 1.1438406 182.0914 226.0912@1.2124275 1.2124275 226.0912 308.1305@1.1346279 1.1346279 308.1305 258.8259@1.1416818 1.1416818 258.8259 200.1243@1.1684546 1.1684546 200.1243 334.2026@1.1681789 1.1681789 334.2026 300.1931@1.1800107 1.1800107 300.1931 468.3431@1.1606547 1.1606547 468.3431 152.051@1.180324 1.180324 152.051 504.3346@1.1381488 1.1381488 504.3346 250.1581@1.1819416 1.1819416 250.1581 522.3503@1.1795971 1.1795971 522.3503 454.3094@1.1978284 1.1978284 454.3094 439.3027@1.1978284 1.1978284 439.3027 426.2195@1.1977092 1.1977092 426.2195 412.2333@1.1999941 1.1999941 412.2333 144.0788@1.2299173 1.2299173 144.0788 400.9394@1.2398131 1.2398131 400.9394 152.1193@1.2538518 1.2538518 152.1193 340.0245@1.179633 1.179633 340.0245 408.1941@1.2850718 1.2850718 408.1941 270.1101@1.2841599 1.2841599 270.1101 968.6941@1.2015572 1.2015572 968.6941 202.1187@1.3588156 1.3588156 202.1187 281.9819@1.4405174 1.4405174 281.9819 140.0331@1.5916978 1.5916978 140.0331 313.1778@1.5760194 1.5760194 313.1778 368.1268@1.5398078 1.5398078 368.1268 256.2266@1.5458119 1.5458119 256.2266 382.1219@1.5471884 1.5471884 382.1219 458.1253@1.5512002 1.5512002 458.1253 397.0217@1.5486928 1.5486928 397.0217 168.1145@1.5490714 1.5490714 168.1145 534.1686@1.5500969 1.5500969 534.1686 416.934@1.5478644 1.5478644 416.934 356.0182@1.5489452 1.5489452 356.0182 278.0754@1.553466 1.553466 278.0754 370.0959@1.5592237 1.5592237 370.0959 324.0798@1.5688934 1.5688934 324.0798 341.0712@1.5634953 1.5634953 341.0712 500.163@1.6011004 1.6011004 500.163 229.0446@1.5403082 1.5403082 229.0446 242.0795@1.6610223 1.6610223 242.0795 79.9933@1.920789 1.920789 79.9933 130.0502@1.943564 1.943564 130.0502 100.9333@1.9440103 1.9440103 100.9333 156.0771@2.0172586 2.0172586 156.0771 188.9483@1.9523741 1.9523741 188.9483 72.0223@1.9111288 1.9111288 72.0223 108.0526@1.9536299 1.9536299 108.0526 256.1@1.9618764 1.9618764 256.1 290.1472@1.972024 1.972024 290.1472 188.948@2.021939 2.021939 188.948 187.9409@1.9863088 1.9863088 187.9409 958.6798@1.9913963 1.9913963 958.6798 323.2038@2.0150776 2.0150776 323.2038 310.171@1.9940073 1.9940073 310.171 108.038@2.0013177 2.0013177 108.038 361.0309@2.016068 2.016068 361.0309 857.9842@1.9981753 1.9981753 857.9842 100.9328@2.0376463 2.0376463 100.9328 266.1533@2.0649953 2.0649953 266.1533 194.82@2.114632 2.114632 194.82 959.5791@2.0294611 2.0294611 959.5791 80.9648@2.063299 2.063299 80.9648 147.0891@2.5198624 2.5198624 147.0891 257.0835@2.5115898 2.5115898 257.0835 959.4002@2.7125256 2.7125256 959.4002 93.0327@2.5567596 2.5567596 93.0327 319.0169@2.7319694 2.7319694 319.0169 298.1408@2.7470248 2.7470248 298.1408 C13 H20 N4 S 360.1293@2.8031347 2.8031347 360.1293 361.0312@2.9525971 2.9525971 361.0312 616.1067@2.9805267 2.9805267 616.1067 507.2225@3.5478363 3.5478363 507.2225 151.062@3.5584447 3.5584447 151.062 434.1193@3.8275955 3.8275955 434.1193 721.5005@4.422178 4.422178 721.5005 809.5528@5.0052114 5.0052114 809.5528 842.6017@5.026532 5.026532 842.6017 831.5951@5.0913715 5.0913715 831.5951 804.0832@5.119619 5.119619 804.0832 803.999@5.140367 5.140367 803.999 102.9401@5.344213 5.344213 102.9401 203.0557@5.779906 5.779906 203.0557 565.7591@6.4503736 6.4503736 565.7591 542.6855@6.4607406 6.4607406 542.6855 132.0194@6.4830036 6.4830036 132.0194 327.1927@0.6791571 0.6791571 327.1927 327.1932@0.7116972 0.7116972 327.1932 162.0291@0.7150693 0.7150693 162.0291 214.0239@0.78282803 0.78282803 214.0239 232.0335@0.7225307 0.7225307 232.0335 188.8866@0.7607493 0.7607493 188.8866 81.0403@0.76142406 0.76142406 81.0403 200.0068@0.767831 0.767831 200.0068 380.2127@0.854605 0.854605 380.2127 368.3903@0.8654835 0.8654835 368.3903 302.0084@0.922937 0.922937 302.0084 302.0099@0.98000056 0.98000056 302.0099 810.5179@0.9835094 0.9835094 810.5179 416.215@1.0115595 1.0115595 416.215 664.4115@1.0146738 1.0146738 664.4115 988.3716@1.0060369 1.0060369 988.3716 991.3803@1.0100371 1.0100371 991.3803 876.3213@1.0125449 1.0125449 876.3213 636.3943@1.0631659 1.0631659 636.3943 954.4512@1.0145473 1.0145473 954.4512 666.4103@1.0180469 1.0180469 666.4103 588.3457@1.0265529 1.0265529 588.3457 450.083@1.0244434 1.0244434 450.083 587.3469@1.0294081 1.0294081 587.3469 852.4321@1.0240543 1.0240543 852.4321 580.9499@1.027058 1.027058 580.9499 340.3236@1.0280592 1.0280592 340.3236 577.328@1.0341865 1.0341865 577.328 704.4335@1.0371534 1.0371534 704.4335 312.2944@1.0289246 1.0289246 312.2944 540.27@1.0360181 1.0360181 540.27 282.9445@1.0300617 1.0300617 282.9445 336.1968@1.0674797 1.0674797 336.1968 702.4221@1.0392396 1.0392396 702.4221 518.2816@1.0350679 1.0350679 518.2816 370.3361@1.0366058 1.0366058 370.3361 333.2705@1.036069 1.036069 333.2705 700.4005@1.0763196 1.0763196 700.4005 270.2498@1.0344669 1.0344669 270.2498 368.1811@1.0370704 1.0370704 368.1811 568.2927@1.0441036 1.0441036 568.2927 548.2973@1.0465236 1.0465236 548.2973 698.4024@1.0457119 1.0457119 698.4024 547.2869@1.0476115 1.0476115 547.2869 463.3522@1.0467801 1.0467801 463.3522 622.4983@1.0454899 1.0454899 622.4983 386.3305@1.0467956 1.0467956 386.3305 443.1103@1.1081657 1.1081657 443.1103 625.5076@1.0500865 1.0500865 625.5076 467.2075@1.0500865 1.0500865 467.2075 553.465@1.0442843 1.0442843 553.465 620.4811@1.0510877 1.0510877 620.4811 554.4459@1.0510877 1.0510877 554.4459 414.3313@1.0632727 1.0632727 414.3313 469.1818@1.053396 1.053396 469.1818 454.3636@1.0584154 1.0584154 454.3636 595.0581@1.0648422 1.0648422 595.0581 570.4797@1.0601097 1.0601097 570.4797 616.3202@1.0590976 1.0590976 616.3202 598.9337@1.060099 1.060099 598.9337 262.1218@1.0615287 1.0615287 262.1218 597.1289@1.0592256 1.0592256 597.1289 141.9993@1.0633141 1.0633141 141.9993 593.8318@1.0651052 1.0651052 593.8318 98.9952@1.0655975 1.0655975 98.9952 586.4324@1.0717149 1.0717149 586.4324 555.4334@1.0671077 1.0671077 555.4334 448.3519@1.068109 1.068109 448.3519 635.4648@1.068109 1.068109 635.4648 356.2884@1.0677439 1.0677439 356.2884 153.0296@1.0658882 1.0658882 153.0296 79.9262@1.0969784 1.0969784 79.9262 639.4794@1.072114 1.072114 639.4794 636.4687@1.0769702 1.0769702 636.4687 440.3502@1.0731153 1.0731153 440.3502 389.048@1.0722071 1.0722071 389.048 565.4376@1.081729 1.081729 565.4376 620.4261@1.0821316 1.0821316 620.4261 622.4555@1.080124 1.080124 622.4555 662.4641@1.0839641 1.0839641 662.4641 642.4661@1.086446 1.086446 642.4661 186.0309@1.0841291 1.0841291 186.0309 302.0699@1.0836334 1.0836334 302.0699 258.2169@1.0841341 1.0841341 258.2169 652.471@1.0799525 1.0799525 652.471 659.4497@1.0737469 1.0737469 659.4497 774.5687@1.0923655 1.0923655 774.5687 241.0298@1.0907483 1.0907483 241.0298 802.5616@1.0908031 1.0908031 802.5616 268.2053@1.0894089 1.0894089 268.2053 764.5453@1.0961443 1.0961443 764.5453 820.5842@1.0932602 1.0932602 820.5842 346.2752@1.1040435 1.1040435 346.2752 640.4549@1.0906829 1.0906829 640.4549 199.0799@1.1144416 1.1144416 199.0799 509.3751@1.1005025 1.1005025 509.3751 451.3323@1.1104997 1.1104997 451.3323 415.3212@1.1047049 1.1047049 415.3212 550.3991@1.0998021 1.0998021 550.3991 586.292@1.0964907 1.0964907 586.292 435.3099@1.1111102 1.1111102 435.3099 459.0724@1.1161697 1.1161697 459.0724 523.3817@1.1179467 1.1179467 523.3817 348.2123@1.0773772 1.0773772 348.2123 572.3948@1.110453 1.110453 572.3948 497.3707@1.1174619 1.1174619 497.3707 467.36@1.1196654 1.1196654 467.36 358.2289@1.1039027 1.1039027 358.2289 356.2612@1.1318847 1.1318847 356.2612 256.8284@1.1161989 1.1161989 256.8284 545.3484@1.127698 1.127698 545.3484 455.3322@1.1198963 1.1198963 455.3322 585.4477@1.1261824 1.1261824 585.4477 592.4664@1.1321516 1.1321516 592.4664 636.4134@1.0819799 1.0819799 636.4134 569.4295@1.1321902 1.1321902 569.4295 618.3863@1.03948 1.03948 618.3863 424.2854@1.1315039 1.1315039 424.2854 510.388@1.1387469 1.1387469 510.388 304.1715@1.1362005 1.1362005 304.1715 243.1729@1.1318314 1.1318314 243.1729 232.1463@1.1350018 1.1350018 232.1463 198.154@1.1373975 1.1373975 198.154 328.2337@1.1047323 1.1047323 328.2337 392.9869@1.1371965 1.1371965 392.9869 542.3942@1.133946 1.133946 542.3942 390.9828@1.1378039 1.1378039 390.9828 172.0043@1.1437101 1.1437101 172.0043 339.1861@1.1399392 1.1399392 339.1861 564.373@1.146208 1.146208 564.373 298.1674@1.2642099 1.2642099 298.1674 208.13@1.1505716 1.1505716 208.13 168.1074@1.1473246 1.1473246 168.1074 314.204@1.1532171 1.1532171 314.204 336.199@1.1493087 1.1493087 336.199 117.935@1.2201332 1.2201332 117.935 235.9668@1.1662394 1.1662394 235.9668 203.9727@1.1677414 1.1677414 203.9727 296.1716@1.165867 1.165867 296.1716 391.2717@1.1479818 1.1479818 391.2717 119.9097@1.1762469 1.1762469 119.9097 444.2978@1.1639864 1.1639864 444.2978 531.1791@1.1899046 1.1899046 531.1791 464.3282@1.1764905 1.1764905 464.3282 256.1578@1.1904011 1.1904011 256.1578 188.1122@1.2344307 1.2344307 188.1122 488.3336@1.157599 1.157599 488.3336 484.2852@1.1962731 1.1962731 484.2852 612.4075@1.1982813 1.1982813 612.4075 422.2105@1.1989473 1.1989473 422.2105 202.0331@1.23252 1.23252 202.0331 362.8747@1.2358308 1.2358308 362.8747 116.0222@1.2302139 1.2302139 116.0222 115.0364@1.3441895 1.3441895 115.0364 146.0481@1.2328886 1.2328886 146.0481 514.2084@1.2578602 1.2578602 514.2084 542.2362@1.2633613 1.2633613 542.2362 195.9125@1.268368 1.268368 195.9125 88.0282@1.2763788 1.2763788 88.0282 970.0091@1.3539286 1.3539286 970.0091 232.9382@1.3189228 1.3189228 232.9382 184.0222@1.305424 1.305424 184.0222 140.0092@1.3074267 1.3074267 140.0092 182.0076@1.3104308 1.3104308 182.0076 200.017@1.3079274 1.3079274 200.017 195.9124@1.3043821 1.3043821 195.9124 116.0221@1.4049206 1.4049206 116.0221 214.0162@1.3340372 1.3340372 214.0162 178.0481@1.3379817 1.3379817 178.0481 184.0223@1.3782423 1.3782423 184.0223 244.1157@1.4655046 1.4655046 244.1157 212.0651@1.429611 1.429611 212.0651 229.0454@1.4333191 1.4333191 229.0454 198.0286@1.448021 1.448021 198.0286 88.0171@1.4658803 1.4658803 88.0171 288.1566@1.4711087 1.4711087 288.1566 294.0665@1.527362 1.527362 294.0665 141.9715@1.5273274 1.5273274 141.9715 806.9904@1.4771985 1.4771985 806.9904 304.0889@1.5502019 1.5502019 304.0889 970.0098@1.75319 1.75319 970.0098 484.2326@1.7554224 1.7554224 484.2326 470.2163@1.7565821 1.7565821 470.2163 102.9409@1.918249 1.918249 102.9409 934.9956@1.8942378 1.8942378 934.9956 968.01@1.9046948 1.9046948 968.01 219.9693@1.8937968 1.8937968 219.9693 90.0314@1.9279301 1.9279301 90.0314 233.0356@1.9348711 1.9348711 233.0356 220.0751@1.9460566 1.9460566 220.0751 203.0765@1.9533206 1.9533206 203.0765 276.0723@1.9639944 1.9639944 276.0723 533.1567@1.9733135 1.9733135 533.1567 394.2795@1.9657071 1.9657071 394.2795 372.1405@1.9695249 1.9695249 372.1405 142.0491@1.9999049 1.9999049 142.0491 278.0243@2.0081918 2.0081918 278.0243 210.0733@2.012665 2.012665 210.0733 372.1184@2.0141797 2.0141797 372.1184 246.0535@2.021736 2.021736 246.0535 260.1243@2.0579872 2.0579872 260.1243 259.9271@2.067 2.067 259.9271 331.9245@2.0664992 2.0664992 331.9245 958.3508@2.041332 2.041332 958.3508 147.0317@2.131567 2.131567 147.0317 184.0429@2.1481555 2.1481555 184.0429 197.071@2.1560829 2.1560829 197.071 199.0782@2.1919532 2.1919532 199.0782 190.0833@2.3432407 2.3432407 190.0833 329.1368@2.457032 2.457032 329.1368 512.2612@2.4638734 2.4638734 512.2612 136.0382@2.6590917 2.6590917 136.0382 263.1463@2.7810488 2.7810488 263.1463 182.0583@2.739087 2.739087 182.0583 188.9482@2.7676725 2.7676725 188.9482 232.938@2.8080049 2.8080049 232.938 103.063@2.8413155 2.8413155 103.063 158.938@2.8429587 2.8429587 158.938 313.1016@2.8983161 2.8983161 313.1016 136.0375@2.9085903 2.9085903 136.0375 161.0679@2.937267 2.937267 161.0679 217.0408@3.0168712 3.0168712 217.0408 203.1148@3.190739 3.190739 203.1148 199.0926@3.184401 3.184401 199.0926 378.2153@3.8476534 3.8476534 378.2153 806.9898@3.8605704 3.8605704 806.9898 219.9674@4.0012836 4.0012836 219.9674 981.015@4.0056586 4.0056586 981.015 765.5252@4.440347 4.440347 765.5252 815.5965@5.0323224 5.0323224 815.5965 831.9609@5.0711327 5.0711327 831.9609 804.2638@5.1394863 5.1394863 804.2638 789.5551@5.1580133 5.1580133 789.5551 332.0963@5.158393 5.158393 332.0963 317.9542@5.3959303 5.3959303 317.9542 453.9275@5.22395 5.22395 453.9275 385.9402@5.364879 5.364879 385.9402 312.1752@5.3894863 5.3894863 312.1752 104.047@5.5562935 5.5562935 104.047 589.9015@5.57876 5.57876 589.9015 104.0485@5.643418 5.643418 104.0485 104.9835@6.0522895 6.0522895 104.9835 983.994@6.170494 6.170494 983.994 567.6385@6.406317 6.406317 567.6385 294.1814@6.422594 6.422594 294.1814 565.8235@6.447344 6.447344 565.8235 565.914@6.4445786 6.4445786 565.914 565.9849@6.444058 6.444058 565.9849 137.8979@0.671943 0.671943 137.8979 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1.0888684 623.4213 816.5753@1.0874233 1.0874233 816.5753 119.0291@1.0964751 1.0964751 119.0291 557.3926@1.091458 1.091458 557.3926 416.3009@1.0893648 1.0893648 416.3009 581.412@1.0972922 1.0972922 581.412 528.3543@1.1000293 1.1000293 528.3543 627.4695@1.0891024 1.0891024 627.4695 553.3864@1.1109313 1.1109313 553.3864 146.0561@1.1091037 1.1091037 146.0561 432.2897@1.1457808 1.1457808 432.2897 292.1783@1.116896 1.116896 292.1783 441.3474@1.1152788 1.1152788 441.3474 556.4224@1.1189301 1.1189301 556.4224 310.0113@1.1204411 1.1204411 310.0113 422.272@1.1249584 1.1249584 422.272 566.4127@1.1299043 1.1299043 566.4127 430.9721@1.1379826 1.1379826 430.9721 510.1652@1.1859839 1.1859839 510.1652 254.1308@1.1709425 1.1709425 254.1308 806.9902@1.319815 1.319815 806.9902 202.0655@1.411003 1.411003 202.0655 202.0644@1.5455564 1.5455564 202.0644 969.6679@1.7520145 1.7520145 969.6679 125.9982@1.8906304 1.8906304 125.9982 95.9866@1.9736693 1.9736693 95.9866 116.0279@1.9470394 1.9470394 116.0279 125.9982@1.9711916 1.9711916 125.9982 115.0288@1.9169234 1.9169234 115.0288 84.0322@1.9418963 1.9418963 84.0322 380.2516@1.9576378 1.9576378 380.2516 352.2291@1.9571171 1.9571171 352.2291 159.9465@1.9644852 1.9644852 159.9465 984.4518@1.9588541 1.9588541 984.4518 211.0813@2.0134375 2.0134375 211.0813 261.0887@2.0107613 2.0107613 261.0887 676.3255@2.0164447 2.0164447 676.3255 648.2899@2.0164554 2.0164554 648.2899 371.11@2.0260732 2.0260732 371.11 246.9533@2.0189943 2.0189943 246.9533 71.9536@2.132958 2.132958 71.9536 198.0744@2.0622718 2.0622718 198.0744 238.0127@2.1147766 2.1147766 238.0127 330.1613@2.1846695 2.1846695 330.1613 194.0966@2.1888733 2.1888733 194.0966 198.075@2.1993613 2.1993613 198.075 97.9297@2.2369258 2.2369258 97.9297 330.1594@2.2406225 2.2406225 330.1594 194.0967@2.2504854 2.2504854 194.0967 198.0738@2.2524424 2.2524424 198.0738 326.1906@2.264602 2.264602 326.1906 298.1586@2.3864937 2.3864937 298.1586 266.1537@2.307369 2.307369 266.1537 398.1663@2.3116057 2.3116057 398.1663 158.9383@2.3030117 2.3030117 158.9383 135.8986@2.195913 2.195913 135.8986 130.0626@2.331877 2.331877 130.0626 62.996@2.3235517 2.3235517 62.996 294.1814@2.2847223 2.2847223 294.1814 187.9416@2.3248973 2.3248973 187.9416 84.0323@2.4306126 2.4306126 84.0323 142.9435@2.3567028 2.3567028 142.9435 158.9385@2.433492 2.433492 158.9385 868.0122@2.3675137 2.3675137 868.0122 113.9927@2.3745077 2.3745077 113.9927 116.0471@2.526795 2.526795 116.0471 868.0117@2.4744205 2.4744205 868.0117 270.0932@2.6254761 2.6254761 270.0932 322.01@2.689667 2.689667 322.01 206.059@2.651402 2.651402 206.059 335.0041@2.6309144 2.6309144 335.0041 260.0468@2.5631483 2.5631483 260.0468 243.0544@2.5863702 2.5863702 243.0544 296.1106@2.6237547 2.6237547 296.1106 883.9991@2.5839195 2.5839195 883.9991 320.9957@2.6378963 2.6378963 320.9957 310.1367@2.571393 2.571393 310.1367 304.9285@2.6299882 2.6299882 304.9285 72.018@2.631937 2.631937 72.018 86.0363@2.592304 2.592304 86.0363 218.0333@2.5772357 2.5772357 218.0333 142.939@2.5813258 2.5813258 142.939 216.0357@2.483359 2.483359 216.0357 278.08@2.553796 2.553796 278.08 102.0278@2.5863214 2.5863214 102.0278 294.0549@2.6698363 2.6698363 294.0549 370.1241@2.6468756 2.6468756 370.1241 694.2989@2.6138926 2.6138926 694.2989 153.0055@2.5983105 2.5983105 153.0055 492.2329@2.6317315 2.6317315 492.2329 130.0589@2.6013079 2.6013079 130.0589 194.0923@2.6192105 2.6192105 194.0923 680.285@2.6359138 2.6359138 680.285 506.2492@2.6214235 2.6214235 506.2492 266.1528@2.6541724 2.6541724 266.1528 136.0339@2.611713 2.611713 136.0339 243.0563@2.5827074 2.5827074 243.0563 96.0143@2.6591897 2.6591897 96.0143 182.0637@2.6961224 2.6961224 182.0637 206.0575@2.7188995 2.7188995 206.0575 217.0389@2.6433308 2.6433308 217.0389 219.0363@2.6342783 2.6342783 219.0363 227.0674@2.6653352 2.6653352 227.0674 335.0012@2.6436915 2.6436915 335.0012 342.2019@2.651019 2.651019 342.2019 117.9314@2.6462674 2.6462674 117.9314 327.1895@2.7026212 2.7026212 327.1895 60.0183@2.6336715 2.6336715 60.0183 370.127@2.7069504 2.7069504 370.127 91.0305@2.6588194 2.6588194 91.0305 694.2975@2.6592557 2.6592557 694.2975 299.1563@2.7056453 2.7056453 299.1563 310.1486@2.679669 2.679669 310.1486 243.0552@2.7931046 2.7931046 243.0552 304.9241@2.6656725 2.6656725 304.9241 101.9366@2.6832342 2.6832342 101.9366 260.042@2.694658 2.694658 260.042 194.0924@2.7127235 2.7127235 194.0924 172.069@2.6882298 2.6882298 172.069 883.9986@2.7006674 2.7006674 883.9986 342.902@2.6965036 2.6965036 342.902 188.944@2.8312476 2.8312476 188.944 322.0067@2.7164497 2.7164497 322.0067 298.1495@2.7152863 2.7152863 298.1495 114.023@2.7284377 2.7284377 114.023 492.2334@2.6954372 2.6954372 492.2334 694.2983@2.7230523 2.7230523 694.2983 279.9875@2.707515 2.707515 279.9875 86.0321@2.7042153 2.7042153 86.0321 266.1529@2.6929858 2.6929858 266.1529 464.3123@2.6497345 2.6497345 464.3123 144.0369@2.712208 2.712208 144.0369 197.0357@2.7482147 2.7482147 197.0357 883.9989@2.735187 2.735187 883.9989 243.0559@2.7993276 2.7993276 243.0559 182.0663@2.6764092 2.6764092 182.0663 956.9755@3.119832 3.119832 956.9755 135.8955@3.5384383 3.5384383 135.8955 132.0196@4.989852 4.989852 132.0196 175.0091@5.2094946 5.2094946 175.0091 104.9833@5.3093376 5.3093376 104.9833 132.0193@5.287517 5.287517 132.0193 132.0197@5.605071 5.605071 132.0197 113.9927@6.3615193 6.3615193 113.9927 565.6276@6.4494934 6.4494934 565.6276 102.941@7.6500893 7.6500893 102.941 255.0223@0.7458601 0.7458601 255.0223 298.0765@0.7030827 0.7030827 298.0765 124.0518@0.7046238 0.7046238 124.0518 150.0686@0.7187567 0.7187567 150.0686 190.1524@0.7136149 0.7136149 190.1524 152.0804@0.7495785 0.7495785 152.0804 274.1098@0.7636949 0.7636949 274.1098 175.9978@0.81695765 0.81695765 175.9978 426.1438@0.84048146 0.84048146 426.1438 736.8736@0.86489886 0.86489886 736.8736 737.0592@0.86445475 0.86445475 737.0592 737.8513@0.8654536 0.8654536 737.8513 246.0577@0.86944914 0.86944914 246.0577 738.9796@0.8772396 0.8772396 738.9796 739.0726@0.8762245 0.8762245 739.0726 736.656@0.8774401 0.8774401 736.656 738.8111@0.885431 0.885431 738.8111 371.8566@0.8914242 0.8914242 371.8566 740.8333@0.89242303 0.89242303 740.8333 743.3629@0.8999664 0.8999664 743.3629 784.3729@0.90640694 0.90640694 784.3729 783.3731@0.90640694 0.90640694 783.3731 401.2283@0.91455877 0.91455877 401.2283 456.162@0.9213896 0.9213896 456.162 510.2886@0.98331666 0.98331666 510.2886 108.0428@0.9687806 0.9687806 108.0428 249.9975@0.9793209 0.9793209 249.9975 362.1766@1.1116681 1.1116681 362.1766 531.9053@1.0142783 1.0142783 531.9053 418.2201@1.0211353 1.0211353 418.2201 584.3214@1.0246922 1.0246922 584.3214 590.4068@1.0222685 1.0222685 590.4068 508.4133@1.0300847 1.0300847 508.4133 535.3083@1.0308806 1.0308806 535.3083 664.4236@1.0354836 1.0354836 664.4236 552.2949@1.0383239 1.0383239 552.2949 564.4879@1.0333734 1.0333734 564.4879 469.1977@1.0372499 1.0372499 469.1977 519.2772@1.0410677 1.0410677 519.2772 558.8358@1.0382488 1.0382488 558.8358 430.3154@1.0422723 1.0422723 430.3154 282.8614@1.0402462 1.0402462 282.8614 280.8784@1.0407596 1.0407596 280.8784 543.2771@1.0407537 1.0407537 543.2771 407.1537@1.0422437 1.0422437 407.1537 550.9175@1.0462571 1.0462571 550.9175 597.9224@1.0523473 1.0523473 597.9224 552.4635@1.0435632 1.0435632 552.4635 598.8732@1.0522313 1.0522313 598.8732 558.7372@1.0542288 1.0542288 558.7372 447.8401@1.0542288 1.0542288 447.8401 276.1987@1.0519584 1.0519584 276.1987 548.9074@1.0552275 1.0552275 548.9074 476.8022@1.0552275 1.0552275 476.8022 597.8553@1.0548493 1.0548493 597.8553 448.6948@1.057225 1.057225 448.6948 548.7735@1.0575936 1.0575936 548.7735 447.7626@1.0582238 1.0582238 447.7626 593.9965@1.06122 1.06122 593.9965 635.4556@1.0742828 1.0742828 635.4556 470.2078@1.0622188 1.0622188 470.2078 488.3554@1.0945464 1.0945464 488.3554 468.8145@1.0662973 1.0662973 468.8145 481.3588@1.0720922 1.0720922 481.3588 153.024@1.06921 1.06921 153.024 634.4502@1.0801082 1.0801082 634.4502 540.9685@1.073205 1.073205 540.9685 491.3645@1.0958332 1.0958332 491.3645 650.9973@1.0742037 1.0742037 650.9973 904.629@1.0915524 1.0915524 904.629 538.8208@1.080224 1.080224 538.8208 800.5721@1.0886865 1.0886865 800.5721 519.246@1.0779577 1.0779577 519.246 790.5532@1.0969709 1.0969709 790.5532 774.6012@1.0851897 1.0851897 774.6012 772.5496@1.0888803 1.0888803 772.5496 666.4814@1.095404 1.095404 666.4814 599.4354@1.0901158 1.0901158 599.4354 692.4368@1.0809206 1.0809206 692.4368 454.2123@1.0883253 1.0883253 454.2123 264.0201@1.032369 1.032369 264.0201 445.0915@1.0825758 1.0825758 445.0915 389.1982@1.115994 1.115994 389.1982 505.3569@1.0831116 1.0831116 505.3569 492.3771@1.1125975 1.1125975 492.3771 503.3691@1.079813 1.079813 503.3691 423.2983@1.1171489 1.1171489 423.2983 573.3544@1.1139805 1.1139805 573.3544 388.2173@1.1187886 1.1187886 388.2173 611.4685@1.123141 1.123141 611.4685 264.1993@1.1217953 1.1217953 264.1993 574.4452@1.1104059 1.1104059 574.4452 344.2448@1.127257 1.127257 344.2448 172.0142@1.0984434 1.0984434 172.0142 451.3105@1.127136 1.127136 451.3105 571.3952@1.1226965 1.1226965 571.3952 276.161@1.1291335 1.1291335 276.161 636.3704@1.1219506 1.1219506 636.3704 304.1997@1.1331282 1.1331282 304.1997 575.4178@1.1169137 1.1169137 575.4178 638.4029@1.1341269 1.1341269 638.4029 421.0173@1.140363 1.140363 421.0173 314.2328@1.1402177 1.1402177 314.2328 519.3664@1.1388147 1.1388147 519.3664 624.4264@1.1461114 1.1461114 624.4264 404.2804@1.1481425 1.1481425 404.2804 206.0738@1.1437436 1.1437436 206.0738 292.1498@1.1501062 1.1501062 292.1498 523.3502@1.1385398 1.1385398 523.3502 339.1961@1.1303606 1.1303606 339.1961 372.2884@1.1509174 1.1509174 372.2884 302.1759@1.1612539 1.1612539 302.1759 222.115@1.1562798 1.1562798 222.115 332.1736@1.1185048 1.1185048 332.1736 358.2843@1.124734 1.124734 358.2843 296.1867@1.1660854 1.1660854 296.1867 482.3486@1.1903609 1.1903609 482.3486 420.2707@1.1815062 1.1815062 420.2707 212.0616@1.1853647 1.1853647 212.0616 488.1774@1.1850699 1.1850699 488.1774 470.3084@1.1935521 1.1935521 470.3084 322.204@1.1295093 1.1295093 322.204 178.0717@1.1968399 1.1968399 178.0717 139.0515@1.242467 1.242467 139.0515 139.0533@1.2466418 1.2466418 139.0533 180.0947@1.2659519 1.2659519 180.0947 181.0997@1.2699466 1.2699466 181.0997 446.1441@1.2020761 1.2020761 446.1441 166.0624@1.2839274 1.2839274 166.0624 128.048@1.3315501 1.3315501 128.048 198.0756@1.3369536 1.3369536 198.0756 111.0418@1.3288659 1.3288659 111.0418 172.0622@1.4074918 1.4074918 172.0622 541.255@1.5100368 1.5100368 541.255 157.9649@1.4746618 1.4746618 157.9649 508.2277@1.4890096 1.4890096 508.2277 370.1194@1.5255893 1.5255893 370.1194 186.9666@1.5535495 1.5535495 186.9666 273.0063@1.5625367 1.5625367 273.0063 154.0321@1.6274436 1.6274436 154.0321 376.112@1.6524079 1.6524079 376.112 104.0471@1.7437752 1.7437752 104.0471 282.0566@1.8100891 1.8100891 282.0566 110.0729@1.8173453 1.8173453 110.0729 522.2484@1.8770862 1.8770862 522.2484 510.244@1.919027 1.919027 510.244 204.0476@1.9918522 1.9918522 204.0476 174.0553@1.9342732 1.9342732 174.0553 280.0522@1.9679583 1.9679583 280.0522 274.13@1.9844844 1.9844844 274.13 142.943@1.994634 1.994634 142.943 204.0831@1.9942856 1.9942856 204.0831 321.2084@2.0039084 2.0039084 321.2084 314.1506@2.0298724 2.0298724 314.1506 172.0447@2.023639 2.023639 172.0447 116.0463@2.63727 2.63727 116.0463 464.3115@2.5472667 2.5472667 464.3115 958.4375@2.7247486 2.7247486 958.4375 463.9804@2.7640872 2.7640872 463.9804 426.0784@2.7849944 2.7849944 426.0784 464.3102@2.8649733 2.8649733 464.3102 515.2744@2.92667 2.92667 515.2744 261.0705@2.934972 2.934972 261.0705 417.1603@3.0671704 3.0671704 417.1603 161.0832@3.189743 3.189743 161.0832 190.0474@3.2884536 3.2884536 190.0474 531.2134@3.3967009 3.3967009 531.2134 959.9745@4.029036 4.029036 959.9745 146.0349@4.809749 4.809749 146.0349 867.6254@4.9955764 4.9955764 867.6254 174.0885@5.074013 5.074013 174.0885 898.5691@5.070619 5.070619 898.5691 130.0623@5.114499 5.114499 130.0623 542.7861@6.4716635 6.4716635 542.7861 541.9576@6.4736824 6.4736824 541.9576 542.8961@6.481757 6.481757 542.8961 219.9611@7.896883 7.896883 219.9611 104.982@8.242658 8.242658 104.982 104.9821@12.610881 12.610881 104.9821 981.3708@0.77602476 0.77602476 981.3708 262.0579@0.73984194 0.73984194 262.0579 982.7454@0.7673792 0.7673792 982.7454 198.8931@0.7660507 0.7660507 198.8931 218.0639@0.7865588 0.7865588 218.0639 300.1289@0.82475674 0.82475674 300.1289 981.6412@0.8144795 0.8144795 981.6412 273.1023@0.8285099 0.8285099 273.1023 969.3479@0.84153837 0.84153837 969.3479 737.7998@0.86058044 0.86058044 737.7998 737.8721@0.8625848 0.8625848 737.8721 737.7327@0.8685982 0.8685982 737.7327 739.3419@0.88078594 0.88078594 739.3419 335.033@0.87077725 0.87077725 335.033 368.8@0.89534104 0.89534104 368.8 436.1535@0.90119064 0.90119064 436.1535 169.8969@0.89286333 0.89286333 169.8969 642.2152@0.93146294 0.93146294 642.2152 923.7982@0.93907607 0.93907607 923.7982 934.7916@0.9397955 0.9397955 934.7916 687.1893@0.93962765 0.93962765 687.1893 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0.8175691 363.0068 364.9933@0.8170751 0.8170751 364.9933 371.9689@0.82081354 0.82081354 371.9689 254.9502@0.8215843 0.8215843 254.9502 175.1039@0.8230884 0.8230884 175.1039 225.873@0.82709765 0.82709765 225.873 449.0108@0.83160746 0.83160746 449.0108 203.0282@0.83384967 0.83384967 203.0282 980.512@0.79199135 0.79199135 980.512 194.0568@0.83485246 0.83485246 194.0568 653.159@0.83912516 0.83912516 653.159 364.0032@0.8436345 0.8436345 364.0032 667.1643@0.8428748 0.8428748 667.1643 565.1374@0.8486472 0.8486472 565.1374 571.1856@0.8496509 0.8496509 571.1856 464.1177@0.8559114 0.8559114 464.1177 369.8626@0.86463356 0.86463356 369.8626 109.0522@0.8730278 0.8730278 109.0522 545.1691@0.8794923 0.8794923 545.1691 192.0053@0.79918784 0.79918784 192.0053 587.2136@0.8847331 0.8847331 587.2136 429.2176@0.8915841 0.8915841 429.2176 559.1871@0.88981676 0.88981676 559.1871 382.1451@0.89301705 0.89301705 382.1451 217.0408@0.89301705 0.89301705 217.0408 260.0154@0.9090635 0.9090635 260.0154 461.6298@0.93766564 0.93766564 461.6298 196.0028@0.95921123 0.95921123 196.0028 726.3758@0.9702442 0.9702442 726.3758 203.0238@0.9709446 0.9709446 203.0238 200.0139@0.9869839 0.9869839 200.0139 631.3887@1.0324337 1.0324337 631.3887 330.2667@1.0347675 1.0347675 330.2667 242.2173@1.0415314 1.0415314 242.2173 553.3096@1.041032 1.041032 553.3096 268.2183@1.0424647 1.0424647 268.2183 461.3481@1.0442451 1.0442451 461.3481 252.2055@1.0478811 1.0478811 252.2055 267.2254@1.0585148 1.0585148 267.2254 528.4159@1.0605114 1.0605114 528.4159 446.2042@1.0952041 1.0952041 446.2042 573.4148@1.072559 1.072559 573.4148 586.3865@1.0797514 1.0797514 586.3865 609.466@1.0764301 1.0764301 609.466 754.4973@1.0835937 1.0835937 754.4973 535.0775@1.084597 1.084597 535.0775 452.3425@1.0876065 1.0876065 452.3425 648.4547@1.0830735 1.0830735 648.4547 646.4398@1.0716226 1.0716226 646.4398 804.5432@1.0862846 1.0862846 804.5432 619.378@1.09867 1.09867 619.378 300.2461@1.0974054 1.0974054 300.2461 312.2197@1.1009465 1.1009465 312.2197 547.376@1.1056182 1.1056182 547.376 262.0347@1.1050843 1.1050843 262.0347 572.381@1.1091073 1.1091073 572.381 193.111@1.1136895 1.1136895 193.111 591.4426@1.1132573 1.1132573 591.4426 163.0325@1.1207122 1.1207122 163.0325 399.2494@1.1206447 1.1206447 399.2494 546.3655@1.1202477 1.1202477 546.3655 346.1925@1.1288193 1.1288193 346.1925 571.3849@1.128382 1.128382 571.3849 220.083@1.1337541 1.1337541 220.083 208.0832@1.1427833 1.1427833 208.0832 341.0898@1.1432385 1.1432385 341.0898 517.3171@1.1437865 1.1437865 517.3171 330.2351@1.1651433 1.1651433 330.2351 122.0424@1.1516224 1.1516224 122.0424 563.2072@1.163848 1.163848 563.2072 101.9408@1.1710576 1.1710576 101.9408 312.1805@1.1699486 1.1699486 312.1805 633.233@1.1814954 1.1814954 633.233 212.0934@1.1879307 1.1879307 212.0934 210.0304@1.1874564 1.1874564 210.0304 142.0654@1.1910219 1.1910219 142.0654 434.2901@1.166937 1.166937 434.2901 530.1948@1.159488 1.159488 530.1948 526.1665@1.1973863 1.1973863 526.1665 140.0832@1.199545 1.199545 140.0832 357.1771@1.144742 1.144742 357.1771 446.2303@1.2902739 1.2902739 446.2303 310.0918@1.2962946 1.2962946 310.0918 242.0937@1.3444601 1.3444601 242.0937 100.9325@1.3565212 1.3565212 100.9325 126.0673@1.3684293 1.3684293 126.0673 100.9332@1.4902312 1.4902312 100.9332 186.0421@1.4911335 1.4911335 186.0421 350.2078@1.5084364 1.5084364 350.2078 230.0878@1.5233641 1.5233641 230.0878 194.096@1.5259931 1.5259931 194.096 112.0481@1.5701215 1.5701215 112.0481 123.0406@1.5834789 1.5834789 123.0406 444.2618@1.6501268 1.6501268 444.2618 959.6656@1.9933321 1.9933321 959.6656 173.0672@2.0245252 2.0245252 173.0672 958.3838@2.0685928 2.0685928 958.3838 219.0393@1.9838793 1.9838793 219.0393 281.1219@2.221009 2.221009 281.1219 184.0361@2.163671 2.163671 184.0361 957.6099@2.342766 2.342766 957.6099 958.366@2.3029964 2.3029964 958.366 279.9886@2.6493924 2.6493924 279.9886 957.701@2.6374717 2.6374717 957.701 957.6092@2.585151 2.585151 957.6092 557.2514@3.1746023 3.1746023 557.2514 601.2322@3.4429302 3.4429302 601.2322 125.0475@3.4274259 3.4274259 125.0475 169.0373@3.4284282 3.4284282 169.0373 465.3066@5.235677 5.235677 465.3066 229.0917@6.007356 6.007356 229.0917 219.9664@6.418454 6.418454 219.9664 565.8154@6.447009 6.447009 565.8154 541.6083@6.4657903 6.4657903 541.6083 104.9835@7.0873475 7.0873475 104.9835 298.0818@0.70252657 0.70252657 298.0818 261.0757@0.7060973 0.7060973 261.0757 269.9454@0.7135875 0.7135875 269.9454 229.0037@0.7140999 0.7140999 229.0037 110.1244@0.71510214 0.71510214 110.1244 92.0264@0.7206033 0.7206033 92.0264 234.0148@0.73211366 0.73211366 234.0148 218.0444@0.76091003 0.76091003 218.0444 190.1772@0.7687134 0.7687134 190.1772 229.0143@0.7879002 0.7879002 229.0143 228.0292@0.8018928 0.8018928 228.0292 214.0153@0.84196 0.84196 214.0153 423.0679@0.7479575 0.7479575 423.0679 495.0845@0.8123177 0.8123177 495.0845 248.0336@0.8098128 0.8098128 248.0336 883.9984@0.8729638 0.8729638 883.9984 782.3372@0.8869914 0.8869914 782.3372 401.2061@0.89802474 0.89802474 401.2061 400.2043@0.8848598 0.8848598 400.2043 262.0138@0.9851089 0.9851089 262.0138 235.9986@0.92959344 0.92959344 235.9986 416.1895@0.9471357 0.9471357 416.1895 510.2976@0.9446303 0.9446303 510.2976 402.1857@0.95115864 0.95115864 402.1857 140.0417@0.964679 0.964679 140.0417 82.0005@0.99852425 0.99852425 82.0005 866.4376@0.9925888 0.9925888 866.4376 968.7846@1.0083063 1.0083063 968.7846 458.2345@1.0549394 1.0549394 458.2345 647.4279@1.0163273 1.0163273 647.4279 426.1302@0.87156785 0.87156785 426.1302 225.0639@1.0841256 1.0841256 225.0639 354.2043@1.033606 1.033606 354.2043 414.3589@1.0372335 1.0372335 414.3589 413.3577@1.0419072 1.0419072 413.3577 478.3923@1.0423214 1.0423214 478.3923 411.341@1.0449992 1.0449992 411.341 264.1668@1.0384842 1.0384842 264.1668 584.2793@1.0792545 1.0792545 584.2793 448.6063@1.0514199 1.0514199 448.6063 598.8361@1.054428 1.054428 598.8361 597.9067@1.0561359 1.0561359 597.9067 446.7725@1.0574359 1.0574359 446.7725 468.637@1.0642782 1.0642782 468.637 595.4876@1.0601131 1.0601131 595.4876 522.4235@1.0587128 1.0587128 522.4235 906.6576@1.0650141 1.0650141 906.6576 619.3489@1.0693791 1.0693791 619.3489 543.426@1.0754579 1.0754579 543.426 468.7737@1.065091 1.065091 468.7737 633.4552@1.0718609 1.0718609 633.4552 430.276@1.0766903 1.0766903 430.276 534.3932@1.0786802 1.0786802 534.3932 650.47@1.078037 1.078037 650.47 807.5507@1.085666 1.085666 807.5507 577.4717@1.079837 1.079837 577.4717 660.4655@1.0843887 1.0843887 660.4655 793.547@1.0844802 1.0844802 793.547 762.5199@1.0789169 1.0789169 762.5199 839.5916@1.0899001 1.0899001 839.5916 531.3733@1.0803622 1.0803622 531.3733 538.872@1.0865138 1.0865138 538.872 512.6775@1.0875164 1.0875164 512.6775 766.5249@1.0950248 1.0950248 766.5249 666.4869@1.0885191 1.0885191 666.4869 262.9941@1.0904956 1.0904956 262.9941 872.5926@1.0895219 1.0895219 872.5926 491.1181@1.0900915 1.0900915 491.1181 825.5773@1.0967255 1.0967255 825.5773 853.6098@1.0873189 1.0873189 853.6098 599.4495@1.088626 1.088626 599.4495 304.2349@1.0953171 1.0953171 304.2349 453.3379@1.0946709 1.0946709 453.3379 403.2553@1.0995489 1.0995489 403.2553 147.0409@1.1027802 1.1027802 147.0409 234.0884@1.1005516 1.1005516 234.0884 678.4698@1.1070435 1.1070435 678.4698 507.3593@1.1008674 1.1008674 507.3593 263.1631@1.1135869 1.1135869 263.1631 405.3079@1.1155924 1.1155924 405.3079 634.4258@1.1027371 1.1027371 634.4258 579.4356@1.1051939 1.1051939 579.4356 591.4103@1.122986 1.122986 591.4103 807.5471@1.0956986 1.0956986 807.5471 302.2014@1.1276251 1.1276251 302.2014 864.5923@1.1219393 1.1219393 864.5923 588.3074@1.1211413 1.1211413 588.3074 808.544@1.1245389 1.1245389 808.544 822.5564@1.1275144 1.1275144 822.5564 565.3814@1.1326388 1.1326388 565.3814 182.0782@1.1550888 1.1550888 182.0782 218.0796@1.1376525 1.1376525 218.0796 266.1365@1.1420677 1.1420677 266.1365 122.0709@1.1436338 1.1436338 122.0709 206.0693@1.1446365 1.1446365 206.0693 315.124@1.1622856 1.1622856 315.124 495.0552@1.177763 1.177763 495.0552 434.3349@1.1221645 1.1221645 434.3349 625.3993@1.1822357 1.1822357 625.3993 364.236@1.1680188 1.1680188 364.236 726.4965@1.1877503 1.1877503 726.4965 140.0866@1.1897964 1.1897964 140.0866 481.3271@1.1927636 1.1927636 481.3271 514.2921@1.1932653 1.1932653 514.2921 484.3408@1.197019 1.197019 484.3408 512.3758@1.1861137 1.1861137 512.3758 412.2463@1.1805983 1.1805983 412.2463 435.9839@1.201512 1.201512 435.9839 432.2122@1.2880731 1.2880731 432.2122 446.2095@1.2920846 1.2920846 446.2095 970.4449@1.414438 1.414438 970.4449 152.0441@1.436912 1.436912 152.0441 183.039@1.5375355 1.5375355 183.039 412.0827@1.5379324 1.5379324 412.0827 321.0799@1.5422951 1.5422951 321.0799 141.0426@1.623352 1.623352 141.0426 218.044@1.9162487 1.9162487 218.044 958.4217@1.9625126 1.9625126 958.4217 180.047@1.9791198 1.9791198 180.047 399.1117@2.0230212 2.0230212 399.1117 270.058@2.068646 2.068646 270.058 258.1079@1.9936872 1.9936872 258.1079 318.0718@2.419107 2.419107 318.0718 467.2777@2.7197642 2.7197642 467.2777 181.066@2.6754243 2.6754243 181.066 328.1909@2.7108612 2.7108612 328.1909 262.0466@2.7166986 2.7166986 262.0466 934.9963@2.8999982 2.8999982 934.9963 264.0349@3.0545213 3.0545213 264.0349 706.995@3.102282 3.102282 706.995 970.1995@3.214076 3.214076 970.1995 225.0632@3.6891918 3.6891918 225.0632 131.9991@3.9289732 3.9289732 131.9991 887.5521@4.3540287 4.3540287 887.5521 706.9943@4.5017114 4.5017114 706.9943 806.9897@5.200615 5.200615 806.9897 566.6335@6.445044 6.445044 566.6335 542.3386@6.5087442 6.5087442 542.3386 541.3361@6.5294156 6.5294156 541.3361 198.8141@0.7028677 0.7028677 198.8141 176.0254@0.71821004 0.71821004 176.0254 566.071@0.72189105 0.72189105 566.071 263.9194@0.7228923 0.7228923 263.9194 289.8429@0.7359084 0.7359084 289.8429 318.1028@0.753931 0.753931 318.1028 166.0944@0.7779615 0.7779615 166.0944 314.1447@0.803995 0.803995 314.1447 562.2589@0.836037 0.836037 562.2589 980.4745@0.7924294 0.7924294 980.4745 369.4036@0.86260736 0.86260736 369.4036 368.7386@0.88310003 0.88310003 368.7386 170.8994@0.8876392 0.8876392 170.8994 371.0429@0.8921122 0.8921122 371.0429 371.7439@0.894115 0.894115 371.7439 209.9476@0.9582037 0.9582037 209.9476 213.9882@0.9922519 0.9922519 213.9882 430.2007@1.0277139 1.0277139 430.2007 310.1688@1.0163522 1.0163522 310.1688 453.9269@1.0192907 1.0192907 453.9269 229.0508@1.0192907 1.0192907 229.0508 633.3819@1.0242978 1.0242978 633.3819 574.9206@1.032576 1.032576 574.9206 677.4172@1.0520895 1.0520895 677.4172 412.1379@1.0358957 1.0358957 412.1379 442.166@1.0355189 1.0355189 442.166 355.1676@1.0409623 1.0409623 355.1676 512.2056@1.1174463 1.1174463 512.2056 513.3657@1.0373331 1.0373331 513.3657 390.1921@1.0403211 1.0403211 390.1921 479.3945@1.0452772 1.0452772 479.3945 441.0872@1.05922 1.05922 441.0872 584.7803@1.0468117 1.0468117 584.7803 325.2101@1.0483328 1.0483328 325.2101 852.5444@1.0493342 1.0493342 852.5444 550.4378@1.0513958 1.0513958 550.4378 467.1566@1.0513371 1.0513371 467.1566 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2.810961 436.2069 256.8294@2.8204894 2.8204894 256.8294 228.0027@2.933628 2.933628 228.0027 209.0682@3.134413 3.134413 209.0682 398.2278@3.8813858 3.8813858 398.2278 86.0727@4.005317 4.005317 86.0727 216.0752@4.948057 4.948057 216.0752 868.0115@5.065006 5.065006 868.0115 827.9468@5.049062 5.049062 827.9468 230.0758@5.123167 5.123167 230.0758 93.0323@5.089378 5.089378 93.0323 189.0248@5.1315684 5.1315684 189.0248 521.9145@5.2602324 5.2602324 521.9145 87.9972@5.6772985 5.6772985 87.9972 283.1182@5.686002 5.686002 283.1182 565.7036@6.462031 6.462031 565.7036 542.064@6.461888 6.461888 542.064 967.008@9.6100855 9.6100855 967.008 142.943@0.66321504 0.66321504 142.943 258.8258@0.6728298 0.6728298 258.8258 298.1587@0.7001686 0.7001686 298.1587 262.0505@0.70816976 0.70816976 262.0505 280.0174@0.7108011 0.7108011 280.0174 127.9054@0.71117026 0.71117026 127.9054 229.0847@0.7321734 0.7321734 229.0847 136.9776@0.73813915 0.73813915 136.9776 350.1156@0.75817734 0.75817734 350.1156 236.0699@0.79833734 0.79833734 236.0699 243.0293@0.8371432 0.8371432 243.0293 260.0351@0.85019225 0.85019225 260.0351 368.8492@0.8641946 0.8641946 368.8492 369.7682@0.878197 0.878197 369.7682 372.3405@0.8801973 0.8801973 372.3405 368.8924@0.88619834 0.88619834 368.8924 368.8183@0.8772067 0.8772067 368.8183 368.981@0.8864261 0.8864261 368.981 444.2153@0.94061387 0.94061387 444.2153 682.3472@0.9492096 0.9492096 682.3472 322.1444@0.9524065 0.9524065 322.1444 472.1005@0.9822157 0.9822157 472.1005 305.9344@1.0239419 1.0239419 305.9344 150.028@1.0252239 1.0252239 150.028 494.2827@1.0315231 1.0315231 494.2827 428.2068@1.0351554 1.0351554 428.2068 296.2515@1.0322253 1.0322253 296.2515 525.2939@1.034733 1.034733 525.2939 344.166@1.0337275 1.0337275 344.166 349.2016@1.0432274 1.0432274 349.2016 238.1746@1.0425975 1.0425975 238.1746 584.4597@1.0522293 1.0522293 584.4597 575.4598@1.05623 1.05623 575.4598 592.7767@1.0599091 1.0599091 592.7767 592.854@1.0617454 1.0617454 592.854 143.9556@1.0626686 1.0626686 143.9556 183.0065@1.0576472 1.0576472 183.0065 595.911@1.0594468 1.0594468 595.911 535.7712@1.061231 1.061231 535.7712 198.0621@1.0673133 1.0673133 198.0621 535.1559@1.0652319 1.0652319 535.1559 170.014@1.1088926 1.1088926 170.014 166.9872@1.070965 1.070965 166.9872 686.2975@1.0720347 1.0720347 686.2975 700.3133@1.0718352 1.0718352 700.3133 866.6192@1.0796559 1.0796559 866.6192 384.2915@1.0798762 1.0798762 384.2915 437.1091@1.0724916 1.0724916 437.1091 538.8989@1.079864 1.079864 538.8989 656.4084@1.0863847 1.0863847 656.4084 289.0953@1.0891327 1.0891327 289.0953 304.238@1.0926952 1.0926952 304.238 119.034@1.0937839 1.0937839 119.034 226.112@1.1421578 1.1421578 226.112 782.5437@1.095238 1.095238 782.5437 224.0432@1.096238 1.096238 224.0432 320.2484@1.0940491 1.0940491 320.2484 191.0932@1.1054834 1.1054834 191.0932 184.0356@1.100598 1.100598 184.0356 156.1033@1.1092408 1.1092408 156.1033 279.0755@1.1088128 1.1088128 279.0755 182.0833@1.1112411 1.1112411 182.0833 620.3828@1.1093252 1.1093252 620.3828 545.3391@1.1320971 1.1320971 545.3391 492.3669@1.1381404 1.1381404 492.3669 164.0796@1.1330067 1.1330067 164.0796 184.1396@1.134246 1.134246 184.1396 186.025@1.1382469 1.1382469 186.025 314.1546@1.1511 1.1511 314.1546 202.1527@1.1463503 1.1463503 202.1527 561.2362@1.1473849 1.1473849 561.2362 502.1716@1.1552504 1.1552504 502.1716 548.3415@1.1394252 1.1394252 548.3415 546.2064@1.1693392 1.1693392 546.2064 666.2092@1.1672531 1.1672531 666.2092 207.0842@1.1812562 1.1812562 207.0842 209.0756@1.1885617 1.1885617 209.0756 357.1316@1.2006764 1.2006764 357.1316 233.0175@1.1975313 1.1975313 233.0175 187.9409@1.3717105 1.3717105 187.9409 532.1921@1.3542964 1.3542964 532.1921 470.1662@1.3896406 1.3896406 470.1662 969.4931@1.4344555 1.4344555 969.4931 100.0472@1.4880383 1.4880383 100.0472 477.1854@1.5827614 1.5827614 477.1854 203.9712@1.5700346 1.5700346 203.9712 259.9476@1.7148432 1.7148432 259.9476 523.249@1.914462 1.914462 523.249 494.2167@1.9034306 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400.2644@1.1213512 1.1213512 400.2644 445.0064@1.1255798 1.1255798 445.0064 447.0017@1.1243479 1.1243479 447.0017 709.2193@1.131089 1.131089 709.2193 240.1702@1.129968 1.129968 240.1702 384.2673@1.1360728 1.1360728 384.2673 226.1247@1.1541096 1.1541096 226.1247 382.2001@1.191273 1.191273 382.2001 380.1959@1.1976603 1.1976603 380.1959 416.18@1.1982651 1.1982651 416.18 466.2445@1.6551797 1.6551797 466.2445 299.1618@2.0671256 2.0671256 299.1618 362.226@2.121159 2.121159 362.226 398.2004@2.128653 2.128653 398.2004 71.9539@2.2748282 2.2748282 71.9539 94.049@2.665351 2.665351 94.049 130.062@3.4345636 3.4345636 130.062 706.9962@9.482538 9.482538 706.9962 205.0165@0.7224073 0.7224073 205.0165 545.0654@0.7364375 0.7364375 545.0654 438.0597@0.7332479 0.7332479 438.0597 189.2361@0.7675054 0.7675054 189.2361 186.0403@0.7705121 0.7705121 186.0403 212.0294@0.76230943 0.76230943 212.0294 111.9795@0.90181416 0.90181416 111.9795 588.4095@0.9950416 0.9950416 588.4095 691.3832@1.0361451 1.0361451 691.3832 692.3832@1.0391526 1.0391526 692.3832 646.3697@1.0451679 1.0451679 646.3697 555.4031@1.0501807 1.0501807 555.4031 694.4015@1.0511833 1.0511833 694.4015 546.7537@1.0632141 1.0632141 546.7537 594.9881@1.0653213 1.0653213 594.9881 506.0621@1.0662218 1.0662218 506.0621 884.6285@1.0662218 1.0662218 884.6285 819.6067@1.0891889 1.0891889 819.6067 591.3124@1.0871725 1.0871725 591.3124 499.3359@1.0783399 1.0783399 499.3359 571.3604@1.1023151 1.1023151 571.3604 797.5489@1.1031892 1.1031892 797.5489 597.4884@1.1240971 1.1240971 597.4884 514.3452@1.137407 1.137407 514.3452 300.1631@1.0860401 1.0860401 300.1631 241.2821@1.1444255 1.1444255 241.2821 240.9412@1.1494387 1.1494387 240.9412 364.9643@1.1524467 1.1524467 364.9643 390.2597@1.1855348 1.1855348 390.2597 226.1008@1.2637467 1.2637467 226.1008 250.0446@1.435226 1.435226 250.0446 284.1249@1.4432489 1.4432489 284.1249 356.0205@1.5846559 1.5846559 356.0205 810.6706@3.4491558 3.4491558 810.6706 274.0085@3.8064709 3.8064709 274.0085 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233.07 386.2193@1.1115139 1.1115139 386.2193 124.12@1.1337491 1.1337491 124.12 401.11@1.1387533 1.1387533 401.11 557.3683@1.1627736 1.1627736 557.3683 230.1459@1.1801891 1.1801891 230.1459 483.1563@1.1938002 1.1938002 483.1563 654.2969@1.1948011 1.1948011 654.2969 477.1945@1.1958021 1.1958021 477.1945 444.1017@1.1610756 1.1610756 444.1017 498.1775@1.1103928 1.1103928 498.1775 528.2267@1.3199121 1.3199121 528.2267 256.044@1.4850663 1.4850663 256.044 315.1143@2.022615 2.022615 315.1143 99.0302@2.0316246 2.0316246 99.0302 214.0449@3.380044 3.380044 214.0449 325.1019@3.454113 3.454113 325.1019 750.535@4.377561 4.377561 750.535 91.0334@5.0116625 5.0116625 91.0334 817.579@5.114451 5.114451 817.579 301.0524@5.6779494 5.6779494 301.0524 197.0302@5.7747407 5.7747407 197.0302 609.3586@6.3092327 6.3092327 609.3586 422.0837@0.7306274 0.7306274 422.0837 231.8679@0.7404136 0.7404136 231.8679 232.8631@0.75943965 0.75943965 232.8631 790.3665@0.90063876 0.90063876 790.3665 281.9853@0.97067535 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598.0894@1.0762451 1.0762451 598.0894 538.9296@1.0892783 1.0892783 538.9296 463.3254@1.1444207 1.1444207 463.3254 398.0124@1.2025738 1.2025738 398.0124 160.0805@1.3509759 1.3509759 160.0805 166.0437@1.576611 1.576611 166.0437 228.0105@2.0449624 2.0449624 228.0105 202.035@2.1873662 2.1873662 202.035 217.1671@2.5603676 2.5603676 217.1671 102.0317@2.5633752 2.5633752 102.0317 256.1324@5.0433006 5.0433006 256.1324 566.9561@6.445873 6.445873 566.9561 541.6277@6.459715 6.459715 541.6277 84.0329@0.65515 0.65515 84.0329 230.0372@0.7072493 0.7072493 230.0372 980.5735@0.74332035 0.74332035 980.5735 228.0361@0.8034428 0.8034428 228.0361 244.9075@0.8841934 0.8841934 244.9075 970.5113@0.9898513 0.9898513 970.5113 570.2986@1.0219257 1.0219257 570.2986 626.3447@1.0339538 1.0339538 626.3447 970.684@1.0359585 1.0359585 970.684 565.5043@1.0369608 1.0369608 565.5043 585.6742@1.0445354 1.0445354 585.6742 557.451@1.0499916 1.0499916 557.451 584.9145@1.050994 1.050994 584.9145 572.4321@1.0527587 1.0527587 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260.0472 296.1106@2.621753 2.621753 296.1106 116.047@2.643556 2.643556 116.047 90.0319@2.6959338 2.6959338 90.0319 968.4581@3.0737803 3.0737803 968.4581 968.624@3.6597462 3.6597462 968.624 304.0061@4.8735504 4.8735504 304.0061 304.0063@5.400155 5.400155 304.0063 721.5437@6.1056485 6.1056485 721.5437 969.0093@11.091657 11.091657 969.0093 189.1327@0.77694046 0.77694046 189.1327 706.9969@0.8458766 0.8458766 706.9969 607.391@1.0306967 1.0306967 607.391 718.5235@1.0796474 1.0796474 718.5235 297.228@1.10662 1.10662 297.228 164.0892@1.1335921 1.1335921 164.0892 282.1666@1.1565684 1.1565684 282.1666 420.2684@1.1655592 1.1655592 420.2684 418.0791@1.2988884 1.2988884 418.0791 188.1364@1.4242829 1.4242829 188.1364 244.1075@1.4408797 1.4408797 244.1075 486.1792@2.2074122 2.2074122 486.1792 484.1816@2.2483673 2.2483673 484.1816 219.97@3.535232 3.535232 219.97 565.9902@6.4418006 6.4418006 565.9902 541.7171@6.4638643 6.4638643 541.7171 542.6568@6.4648676 6.4648676 542.6568 584.1769@0.88477093 0.88477093 584.1769 212.0337@0.94382334 0.94382334 212.0337 450.1365@0.98085696 0.98085696 450.1365 637.3831@1.0299025 1.0299025 637.3831 468.7579@1.0689392 1.0689392 468.7579 513.9553@1.073944 1.073944 513.9553 242.0273@1.0988468 1.0988468 242.0273 368.275@1.1099786 1.1099786 368.275 970.5734@1.1390069 1.1390069 970.5734 484.3525@1.1880552 1.1880552 484.3525 440.3162@1.1890562 1.1890562 440.3162 281.0473@1.6955932 1.6955932 281.0473 186.0362@1.9729036 1.9729036 186.0362 317.1664@2.0059407 2.0059407 317.1664 91.0336@5.3250346 5.3250346 91.0336 261.0632@5.8292174 5.8292174 261.0632 449.1142@0.74325323 0.74325323 449.1142 535.4257@1.040781 1.040781 535.4257 459.2454@1.0759788 1.0759788 459.2454 475.2926@1.0870415 1.0870415 475.2926 452.2009@1.1001161 1.1001161 452.2009 358.1168@1.1302899 1.1302899 358.1168 531.2049@1.1644892 1.1644892 531.2049 343.2659@1.1926553 1.1926553 343.2659 106.0288@1.9495025 1.9495025 106.0288 254.1381@1.9807069 1.9807069 254.1381 472.1744@2.0471406 2.0471406 472.1744 242.1137@2.1467848 2.1467848 242.1137 294.0381@2.6910303 2.6910303 294.0381 158.9363@3.5171447 3.5171447 158.9363 233.9972@4.1669583 4.1669583 233.9972 131.0937@5.8593454 5.8593454 131.0937 441.0555@0.7059411 0.7059411 441.0555 524.2505@1.0279969 1.0279969 524.2505 511.1422@1.0340183 1.0340183 511.1422 512.218@1.0360254 1.0360254 512.218 501.2336@1.0400397 1.0400397 501.2336 498.2011@1.0540899 1.0540899 498.2011 526.4429@1.0651295 1.0651295 526.4429 493.1219@1.0932311 1.0932311 493.1219 378.2211@1.1343818 1.1343818 378.2211 342.1137@1.1594747 1.1594747 342.1137 314.1496@1.2869579 1.2869579 314.1496 172.9526@1.9405944 1.9405944 172.9526 202.0433@1.9998354 1.9998354 202.0433 959.3564@2.0028477 2.0028477 959.3564 158.0168@4.405033 4.405033 158.0168 965.5539@5.0870924 5.0870924 965.5539 383.9023@0.7125944 0.7125944 383.9023 407.0766@0.752695 0.752695 407.0766 492.1115@0.76171803 0.76171803 492.1115 246.2378@0.7697386 0.7697386 246.2378 417.2119@0.96527046 0.96527046 417.2119 158.9387@0.98933965 0.98933965 158.9387 310.2801@1.0294565 1.0294565 310.2801 550.9019@1.0485128 1.0485128 550.9019 597.1823@1.0786024 1.0786024 597.1823 690.446@1.0836176 1.0836176 690.446 620.368@1.0926447 1.0926447 620.368 182.0883@1.1137084 1.1137084 182.0883 368.2528@1.1297573 1.1297573 368.2528 400.148@2.0126796 2.0126796 400.148 566.6999@6.451461 6.451461 566.6999 191.0092@0.7420152 0.7420152 191.0092 189.1898@0.75906694 0.75906694 189.1898 584.2886@1.068092 1.068092 584.2886 451.3566@1.0851527 1.0851527 451.3566 696.5397@1.0871599 1.0871599 696.5397 722.4431@1.0921779 1.0921779 722.4431 549.3865@1.0981995 1.0981995 549.3865 450.2022@1.1082356 1.1082356 450.2022 545.3782@1.1554067 1.1554067 545.3782 707.9975@1.6904758 1.6904758 707.9975 959.5064@1.9816297 1.9816297 959.5064 968.6528@9.520311 9.520311 968.6528 175.9608@9.931592 9.931592 175.9608 175.9616@10.7790575 10.7790575 175.9616 175.9611@11.178818 11.178818 175.9611 171.1043@0.8860068 0.8860068 171.1043 429.3186@1.0642439 1.0642439 429.3186 539.7781@1.0912814 1.0912814 539.7781 262.1809@1.1233262 1.1233262 262.1809 336.1807@1.1453574 1.1453574 336.1807 340.859@1.1884186 1.1884186 340.859 342.8559@1.1884186 1.1884186 342.8559 109.0263@1.9355447 1.9355447 109.0263 94.0418@2.0637372 2.0637372 94.0418 151.0622@2.2680337 2.2680337 151.0622 298.1592@2.8117197 2.8117197 298.1592 331.1976@6.2204905 6.2204905 331.1976 968.0093@11.887074 11.887074 968.0093 369.1645@0.9354012 0.9354012 369.1645 443.3763@1.0466608 1.0466608 443.3763 597.0333@1.0576873 1.0576873 597.0333 778.568@1.0887629 1.0887629 778.568 427.3363@1.09979 1.09979 427.3363 867.0101@1.1158295 1.1158295 867.0101 967.008@1.3724979 1.3724979 967.008 967.008@1.6683315 1.6683315 967.008 398.1143@2.0233817 2.0233817 398.1143 216.2638@2.5569553 2.5569553 216.2638 62.9963@3.3890266 3.3890266 62.9963 230.0829@4.0239377 4.0239377 230.0829 104.9836@6.8596683 6.8596683 104.9836 218.0314@0.73604983 0.73604983 218.0314 424.0462@0.7400553 0.7400553 424.0462 369.0238@0.87023973 0.87023973 369.0238 361.2011@1.0154603 1.0154603 361.2011 602.3548@1.0725505 1.0725505 602.3548 565.3672@1.0795618 1.0795618 565.3672 516.3722@1.1025989 1.1025989 516.3722 272.2292@1.1186249 1.1186249 272.2292 379.0668@1.1436659 1.1436659 379.0668 116.0355@1.2508446 1.2508446 116.0355 340.206@2.5421302 2.5421302 340.206 202.9637@2.628269 2.628269 202.9637 150.051@2.6953738 2.6953738 150.051 83.9616@0.69826347 0.69826347 83.9616 291.0388@0.7002675 0.7002675 291.0388 214.0128@0.98289925 0.98289925 214.0128 292.1731@1.0781329 1.0781329 292.1731 473.3053@1.0811405 1.0811405 473.3053 455.3414@1.105201 1.105201 455.3414 376.1077@1.1092111 1.1092111 376.1077 240.2296@1.1473081 1.1473081 240.2296 322.212@2.0086899 2.0086899 322.212 338.1554@2.0257378 2.0257378 338.1554 451.2627@3.7669392 3.7669392 451.2627 541.8016@6.4602113 6.4602113 541.8016 117.9352@8.760647 8.760647 117.9352 578.9482@1.0269734 1.0269734 578.9482 868.012@1.100845 1.100845 868.012 308.1081@1.1537503 1.1537503 308.1081 378.1226@1.1567448 1.1567448 378.1226 242.122@1.1607375 1.1607375 242.122 868.011@1.1761734 1.1761734 868.011 531.1669@1.190683 1.190683 531.1669 70.0032@1.954151 1.954151 70.0032 354.0831@2.2495415 2.2495415 354.0831 353.0635@2.4840767 2.4840767 353.0635 121.0456@2.8893535 2.8893535 121.0456 806.5811@5.1479583 5.1479583 806.5811 277.093@5.628756 5.628756 277.093 217.072@0.7519279 0.7519279 217.072 281.1293@0.7549362 0.7549362 281.1293 288.1217@0.75995016 0.75995016 288.1217 760.1121@0.8522141 0.8522141 760.1121 596.9534@1.0608586 1.0608586 596.9534 591.285@1.0688846 1.0688846 591.285 549.4068@1.092963 1.092963 549.4068 967.653@1.3307703 1.3307703 967.653 958.5649@1.9575781 1.9575781 958.5649 362.0161@2.528056 2.528056 362.0161 556.1583@2.6012912 2.6012912 556.1583 181.0655@2.6083133 2.6083133 181.0655 219.9742@0.6949831 0.6949831 219.9742 258.0078@0.71905094 0.71905094 258.0078 170.8729@0.88554794 0.88554794 170.8729 806.3605@0.9186521 0.9186521 806.3605 785.3842@0.9196553 0.9196553 785.3842 487.2912@1.0350308 1.0350308 487.2912 527.3695@1.1154368 1.1154368 527.3695 448.3326@1.132361 1.132361 448.3326 316.1817@1.1413922 1.1413922 316.1817 108.0322@1.3942971 1.3942971 108.0322 108.0318@1.4364529 1.4364529 108.0318 982.9912@0.8016396 0.8016396 982.9912 384.1802@0.88480186 0.88480186 384.1802 436.3365@1.065177 1.065177 436.3365 448.3086@1.1383376 1.1383376 448.3086 373.2936@1.1794298 1.1794298 373.2936 412.0813@1.5513219 1.5513219 412.0813 959.68@1.9664125 1.9664125 959.68 133.8963@2.0496397 2.0496397 133.8963 403.2174@4.813151 4.813151 403.2174 422.2315@0.79874563 0.79874563 422.2315 221.9718@0.9160325 0.9160325 221.9718 545.3213@1.0864798 1.0864798 545.3213 696.5294@1.0914934 1.0914934 696.5294 566.4208@1.1275924 1.1275924 566.4208 108.0399@1.3321757 1.3321757 108.0399 957.3319@1.9440533 1.9440533 957.3319 426.165@2.0032377 2.0032377 426.165 316.1059@0.7450524 0.7450524 316.1059 258.1119@0.7450524 0.7450524 258.1119 970.2729@1.0086339 1.0086339 970.2729 100.0503@1.1971015 1.1971015 100.0503 970.9848@1.3174174 1.3174174 970.9848 408.2917@1.9481907 1.9481907 408.2917 73.0246@2.6450624 2.6450624 73.0246 526.9604@1.028446 1.028446 526.9604 300.1451@1.0554819 1.0554819 300.1451 519.1449@1.0765101 1.0765101 519.1449 160.1089@1.1796501 1.1796501 160.1089 188.0905@1.9527471 1.9527471 188.0905 169.9975@1.9537485 1.9537485 169.9975 270.139@2.0248466 2.0248466 270.139 474.2762@1.0004114 1.0004114 474.2762 397.2964@1.0726378 1.0726378 397.2964 467.3281@1.1518935 1.1518935 467.3281 131.0578@2.0329597 2.0329597 131.0578 984.9964@4.0017414 4.0017414 984.9964 526.4332@1.0538079 1.0538079 526.4332 968.6096@1.1170005 1.1170005 968.6096 957.4018@1.932755 1.932755 957.4018 569.3642@6.285377 6.285377 569.3642 METABOLITES_END #END