#METABOLOMICS WORKBENCH hormel101_20160701_074354 DATATRACK_ID:659 STUDY_ID:ST000422 ANALYSIS_ID:AN000670 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 Reversed phase 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 13feb12_12-r002.d 13feb12_13-r002.d 13feb12_14-r002.d 13feb12_15-r002.d 13feb12_21-r002.d 13feb12_22-r002.d 13feb12_23-r002.d 13feb12_24-r002.d 13feb12_25-r002.d 13feb12_26-r002.d 13feb12_27-r002.d 13feb12_28-r002.d 13feb12_38-r002.d 13feb12_39-r002.d 13feb12_40-r002.d 13feb12_41-r002.d 13feb12_42-r002.d 13feb12_43-r002.d 13feb12_44-r002.d 13feb12_45-r002.d 13feb12_55-r002.d 13feb12_56-r002.d 13feb12_57-r002.d 13feb12_80-r002.d 13feb12_58-r002.d 13feb12_59-r002.d 13feb12_60-r002.d 13feb12_81-r002.d 13feb12_61-r002.d 13feb12_62-r002.d Factors treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND treatment:T1D good glycemic control treatment:ND 967.008@0.78090644 715579 647380 3415822 611929 705364 709144 814499 1268428 736703 1 1469454 1 908006 967517 1 556777 406348 2090035 1 477520 733409 1911370 1 1 812264 1 635346 441747 1059441 1005894 C4 H4 O S2 4204 5197 4543 4632 12206 4282 8259 11786 4187 6729 1 11625 2652 9176 1 3771 5759 1 1 2068 4218 4176 2040 4696 8119 7887 4316 4273 5940 6762 979.9814@0.7561774 2588 1 3128 3073 2910 4441 4430 1 2289 1 5271 3924 8136 49538 67618 18232 1 66562 8179 9523 12760 1 59396 1 8367 86570 89627 1 25184 31026 867.0104@0.7748365 15715 4470 1 1 8686 9325 1 16458 1 1 8799 10304 3612 11106 1 1 1 1 1 10523 1 1 5693 20340 1 1 1 3726 5061 1 Ellagic acid 8441 8389 8185 8127 6671 8631 8107 8126 6296 8170 8433 8203 12232 9537 9314 9280 8949 11810 9196 9557 10670 9725 1 8327 4540 8349 10923 9732 11493 9279 C20 H2 N2 O18 S 11594 12475 11354 12421 11557 12245 12076 11399 11928 11838 9911 11096 10217 12830 9500 11741 9881 11180 10774 12110 11483 11289 1683 12255 10696 11384 10657 10787 10520 11476 C14 H6 N2 O16 S2 16395 17284 16192 17705 16947 17349 16494 15994 15688 16287 16579 16960 14642 16332 13635 15583 15719 15542 15188 16437 16247 15913 3327 17072 15820 15861 16163 15694 15011 15965 C15 H2 O17 21670 23554 21162 22766 22229 22129 21828 21031 21301 21529 21570 21315 19240 22486 18307 21243 20292 20761 19578 21725 20868 21056 5026 22544 21177 20531 20634 20578 18832 21739 C20 H5 Cl3 N4 S2 1925 1577 1747 1965 1687 1883 1647 2116 1990 1746 1730 1936 2560 1983 2171 2307 2198 2265 2239 1507 1887 2025 1 1893 2013 2031 2618 2234 2456 1773 C13 H9 Cl3 N2 O13 S 1965 1660 1717 1921 1578 1745 1746 1960 1816 1760 1724 1954 2542 1960 2291 1 2301 2147 2160 1632 1725 2020 1 1709 1866 1 2171 2054 2166 1524 C7 H10 O8 S3 40556 43148 38781 42131 42614 41057 41506 41331 39969 39647 42097 41409 37635 43732 32998 40037 38859 40153 38194 43309 40610 39790 17023 41359 39395 40102 38057 38772 36188 39834 C12 H2 O15 26666 29650 26655 26941 27336 27805 27828 26365 26771 25904 26809 27218 24156 25782 20606 26068 25318 25254 25267 27129 25971 25496 9316 26938 25278 26990 24898 25045 24061 26259 C9 H2 N2 O5 S 47425 53461 48364 51879 50189 51070 49367 48924 47771 48558 48134 48598 44140 50090 38315 45003 46669 44254 44424 47927 46445 47506 22075 48276 48099 50567 45090 46213 43996 47547 C18 H5 Cl N4 O15 S3 6992 8242 6710 5569 7547 7229 7656 1 4431 4936 5414 5127 4069 5098 3836 6690 1 4587 4174 5059 7005 6686 2329 7390 4807 7395 4480 4283 3998 5067 C11 H10 O2 S5 1 1 1531 1 1399 1410 1 1697 1631 1743 1 1524 2178 1 2048 1772 1831 1731 1682 1 1 1644 1 1 1 1302 1993 1 2274 1 C8 H14 Cl2 N2 O8 S2 1343 1658 1 1592 1790 1537 1370 1560 1645 1673 1497 1501 1293 1594 1 1410 1 1 1613 1 1458 1520 1 1451 1548 1572 1519 1266 1430 1429 581.871@0.8105389 1 3327 1 3107 3170 1 1 1 2997 1 1 1 2584 1 2123 1 1 1 2582 1 1 3050 1767 1 2688 1 1 1 1 1 C6 H2 N2 O3 S 47430 52353 45061 49584 51135 49913 48962 46604 49222 46305 45546 46911 42055 47494 36194 46260 45396 40379 41715 45985 42428 43550 7579 43888 51394 47692 43026 45929 41064 47085 2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid 1869 2067 1708 2202 2296 1990 2012 2082 1930 1797 2116 1726 1631 1992 1475 1630 1589 2022 1465 1683 1770 1811 1 1879 1951 2128 1950 1912 1552 1771 C20 H5 Cl N2 O10 S4 1608 1495 1584 1640 1675 1874 1 1950 1628 1771 1587 1 2056 1725 1 1812 1 1742 1745 1522 1 1651 1 1599 1 1552 1945 1527 1877 1468 C19 H Cl N2 O16 S 11549 8912 11467 8908 9087 12413 12556 11620 8097 11781 11920 11652 6997 12653 6043 10575 10852 10466 7094 12632 11389 7653 1 12078 8176 12408 10691 10000 6616 11806 C13 H5 Cl N2 O14 S2 15339 18142 15868 17492 17249 17046 16963 11707 15130 15722 16153 16441 9880 16539 8477 15115 14911 14886 14079 16087 15750 15286 6619 16153 16805 16003 14264 14863 13703 16613 114.0832@0.813143 4448 4843 4125 4703 5354 5398 5194 5122 4827 5363 4393 5346 5186 5273 4163 5142 5133 5381 4945 5030 5180 5128 2506 4797 5100 4755 4745 5173 4480 4930 C4 H2 O4 219031 15607 42229 234389 272668 249765 248874 247353 250821 253964 250573 67460 28166 272311 211602 247676 255077 251561 231724 263117 264542 267709 210828 259922 273232 270652 245053 252234 237403 275385 C23 H3 Cl3 O7 S 1973 1489 2044 1742 2040 1635 1729 1737 1888 1671 1747 1692 2315 1453 1720 1933 1832 1792 1944 1580 1565 2113 1 1682 1884 1742 2004 1941 2183 1596 C12 H5 Cl N6 O3 S4 17910 20282 17805 19741 20731 20043 20222 19504 18859 18827 18853 19450 16948 19843 13557 17297 16880 18366 16580 19734 18938 18583 1 19680 19571 19731 17330 17673 16584 20153 C16 H8 Cl2 O17 S3 4043 5273 4151 8483 4922 8439 5279 4453 4187 4359 4231 7352 3237 8504 1 3696 4190 3827 1 4156 4136 4295 3118 4058 4259 4519 3830 3783 3390 4467 C17 H5 Cl N2 O15 S4 2820 3245 2857 1 3498 1 3101 2920 2868 3078 3168 1 2217 1 1810 3509 2963 2739 2399 3114 2469 2602 2166 2526 2907 3165 2427 2841 2213 2974 C12 H5 Cl O8 S2 20626 24662 20933 22607 25075 23421 23374 23362 21886 21870 22583 23411 19311 22739 11509 20484 20722 21335 19132 22076 22235 21368 17708 22513 23927 24899 19098 19898 18750 23165 C15 H8 Cl2 N4 O6 S5 10667 7793 6077 13882 13508 11994 12624 12064 10719 6584 11783 13258 5084 6389 4305 10260 10288 10947 5417 6712 10594 6523 9600 6958 11552 12172 6178 10160 5408 7021 C23 H Cl3 O15 S 1 1 1308 1302 1 1 1 1 1193 1427 1258 1344 1 1428 1 1 1504 1218 1 1 1263 1291 1 1 1550 1 1 1 1403 1118 C9 H3 Cl3 N6 O8 S 2023 1755 1754 1783 1632 2151 1423 1960 1951 1895 1619 1628 2431 1 1763 2112 1947 1889 1921 1626 1507 1957 1 1724 1758 1852 1747 1864 1822 1252 571.8415@0.8157271 1 7394 4191 1 1 1 1 1 1 1 1 1 3607 4400 1 1 1 1 3308 4586 1 5903 1 4319 1 1 3898 1 3667 4667 587.8192@0.8164403 1210 1 1 1 1 1 1 1 1176 1 1 1 1 1 1 1 1 1 1312 1 1 1 1 1 1 1 1089 1 1261 1 C18 H3 Cl3 N6 O10 S4 1 1 1746 3008 2285 2827 5480 2012 2504 2704 2557 2600 1855 2346 1710 1 2035 2302 1 2200 2169 2060 2142 1 2624 2820 1 2338 1 2532 457.9172@0.8160582 1 1 1 1 1 1 1 1 1 1 1254 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1339 503.8552@0.81730115 1 1 1 1 1 1 7842 8760 1 1 1 1 1 1 3927 1 1 1 4693 1 5695 1 1 1 1 1 1 5433 1 1 C10 H5 Cl N4 O3 S4 1655 1 1 1542 1 1 1 1 1 1 1 1 1719 1 1619 1770 1621 1663 1665 1 1 1649 1 1 1 1 1615 1 1609 1 C6 H9 Cl O6 S3 36886 44521 37416 40478 48688 42426 41660 40395 38775 41477 40988 40386 33702 39431 28983 35698 37352 40148 33897 40493 38897 39355 35609 40399 41672 41502 35853 34929 32577 41512 389.9311@0.8224823 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C12 H4 Cl2 N2 O12 S2 15011 20223 14794 19485 20724 17334 9315 10024 15050 15943 19078 15731 12043 16435 5900 13604 14243 14506 7153 16158 8467 17115 14229 15937 15850 19460 13875 7930 12145 18288 C19 H3 Cl O19 S4 2309 2982 2076 2721 3068 2685 1 2795 1688 2085 2792 2187 1 2591 1393 2125 1 2131 1 2466 2303 2428 2141 2602 2052 2718 1 1 1 2714 C27 H Cl3 N2 O2 S3 1537 1750 1540 1800 1811 1798 1530 1693 1731 1697 1 1415 1668 1610 1476 1590 1636 1500 1684 1 1786 1451 1 1426 1772 1650 1507 1506 1492 1387 C16 H4 Cl2 N2 O13 S4 1 7091 5488 4077 4685 6184 1 1 3546 3976 3938 3724 2935 3864 2051 3387 1 3502 2790 1 3922 1 3384 1 3902 1 3297 3032 3044 1 C15 H7 Cl3 O15 S3 7705 4479 3225 4218 4533 3875 10872 11080 3642 3888 3816 3587 2657 3838 1 3292 7532 3487 3352 8049 3621 8209 3830 8077 3926 10733 3164 3007 2719 8906 643.7881@0.81929624 1 1 1 1 1 1 1 1210 1262 1 1378 1 1 1191 1206 1 1501 1 1198 1 1228 1 1 1 1 1 1 1 1 1 C15 H2 Cl2 N2 O16 S3 1438 1 1 1911 2242 1 1 1 1439 1653 1664 1737 1346 1684 1 1 1593 1482 1 1709 1647 1839 1 1677 1 1 1 1 1 1752 C8 H Cl N2 O3 S 34412 40348 34931 37489 41060 38503 38244 37060 35090 36267 36152 36654 31973 27431 20399 31978 34262 34658 30999 35625 34414 35266 34507 34992 38393 40082 31867 23731 22485 36770 128.008@0.81951565 4722 5164 5092 4813 6240 5857 6474 4926 5752 4746 5697 4436 4102 5611 3797 5359 5295 4355 5287 5022 4558 5511 1 4657 5581 5452 4901 4686 4237 5409 C26 H Cl3 N2 O5 S5 1 2803 1 2560 2783 1 2675 1857 2330 2105 2250 1 1 2506 1 1 1 2020 1233 2350 1661 1 1 1 2301 2417 1 1607 1 2490 755.7438@0.8177693 1 1 1 1216 1515 1742 1855 1 1 1501 1679 1 1 1 1 1 1 1 1 1529 1144 1 1 1236 1676 2877 1243 1 1 1685 C18 H2 Cl2 O17 S4 2694 3810 2667 3209 3585 5740 5600 3110 2630 2768 2947 4540 2039 2903 1604 2351 4761 2568 2129 2876 2928 4148 2616 5064 2968 5644 2236 2488 1975 2910 505.8524@0.8194315 1527 1 1 1 1 1 1 1 1798 1843 1 1914 1 1600 1 1428 1581 1 1 1573 1443 1 1 1 1 1 1229 1 1 1 C18 H8 Cl2 O4 S5 1758 1727 1 1 2034 1744 1737 1802 1593 1756 1661 1794 1839 1816 1504 1747 1921 1791 1582 1 1766 1934 1 1583 2036 1683 1845 1888 1836 1910 C11 H4 Cl2 N6 O S4 15939 22616 15916 17789 22854 18375 10476 18105 9670 9357 10475 9645 7832 9873 6384 8969 9347 9527 7545 19511 9064 9979 9834 9826 10338 19096 9211 8595 7423 10730 C16 H3 Cl N2 O9 S5 4902 9705 5082 5853 1 9007 1 5805 1 5758 5514 5612 4140 5578 3316 4737 4885 1 4262 5466 7301 7511 5918 1 8895 8737 4454 4621 1 1 C13 H3 Cl3 N4 O9 S3 5304 6797 5306 6198 13843 5890 15500 5832 10983 5399 5984 5880 4436 5826 3227 4591 5177 10191 4322 5213 5015 5376 5709 11731 5909 6193 4961 4631 10675 12069 C11 H8 Cl2 O7 S4 1 1 1 1 1 1 1 1932 1660 1787 1532 1688 1704 1 1495 1 1636 1768 1720 1 1 1 1 1 1826 1877 1867 1 1895 1656 703.7389@0.819325 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2538 693.7161@0.82188034 1 2457 1 1 1 2512 2498 1 1 1 1 1 1 1401 1 1 1 1 1427 1 1 1 1 1 1 1 1 1 1 2297 C7 H4 Cl2 O11 S 10829 23091 10737 13435 15362 21954 13245 21212 11785 13144 21155 20171 9717 13667 8189 10193 18966 19253 9675 19967 12332 20400 22650 11545 21281 24005 10763 10333 9299 12579 C5 H Cl N2 O S 22911 28402 31649 24106 38068 26386 24899 25462 23692 32347 25384 24850 20607 25562 18162 28928 23901 24580 20915 30836 23111 23700 1 32659 26773 35292 29124 21938 28311 24112 369.8776@0.82332057 1 2066 1689 1 1 2078 1 1 1 1 1 1 1 1 1 1 1467 1 1513 1888 1660 1 1 1 1886 1 1 1 1 1 745.7038@0.82094324 1 1 1 1 4288 1 1 2878 1519 1 1537 1 1239 1350 1 1 1 1 1 1 1378 1 1 1 1 1 1 1 1 1722 C11 H3 Cl3 N2 O10 S2 13638 8454 13350 15364 18444 7460 15747 7634 6700 7195 7475 7324 5600 7526 4118 6230 13016 6253 5225 14115 13230 16233 8166 7035 15179 8109 5667 6056 5628 7466 437.8652@0.8321471 1 1 1 1831 1 1 1 1 1989 1 1 1 1 1 1 1 1 1 1159 1 1 1 1 1 1907 2065 1 1 1187 1 C17 H3 Cl3 O13 S5 1715 1 1 1 1 2504 2721 2659 2238 1 2428 1 1563 1 1 1904 2227 1905 1 2061 1 1987 2484 2129 1 4399 1 1613 1594 4307 C18 H3 Cl O5 S5 1 8337 1 1 1 10703 1 7671 9819 7034 7362 7113 4902 7425 4141 5882 1 8831 5074 1 1 1 7924 6806 1 8131 5656 5884 5441 7555 633.7584@0.82372797 1 1 1 1 1 1656 1 1657 1 1557 1549 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1415 1 577.7905@0.82163584 1489 1587 1 1 1712 1688 1409 1708 1 1 1 1503 1569 1436 1 1 1407 1578 1 1 1 1 1 1 1 1784 1611 1 1497 1 615.6931@0.82837313 1 1 1 1 2599 2039 1 4077 1 1839 1470 1 1 1 1 1 1721 1858 2810 1 1 3170 1919 1 1 4351 1 1 1 1 C17 H Cl3 O15 S4 2717 1 5350 6562 1 3456 3743 3373 2913 5552 3630 5278 2000 6053 1804 2347 2790 2491 2157 3023 5185 3054 1 1 1 3915 2464 2293 2208 3299 C4 H4 Cl2 O9 S 43814 51494 41653 46902 59100 46209 47908 51230 43271 43383 48839 48084 37842 49508 30820 37244 40415 40824 36905 41942 40257 45584 1 43475 48305 52270 37555 40690 33148 46849 737.6787@0.82546186 1 1542 1 1 2085 1539 1322 1 1 1328 1435 1 1 1424 1 1 1 1 1 1 1 1 1 1 1 1379 1 1 1 1 507.8212@0.8245549 1668 1926 1 1772 2013 1813 1 2049 1 1 1 1 1382 1 1244 1423 1670 1 1 1 1 1 1 1 1 2119 1 1 1729 1 681.7049@0.82493645 1 1302 1 1715 1957 1721 1688 1 1 1 1 1 1 1 1 1 1359 1396 1 1 1 1445 1 1412 1 1 1 1 1 1 C17 H Cl O13 S4 1415 1662 1 1 1962 1 1 1984 1492 1 1 1566 1585 1 1 1558 1519 1552 1428 1 1 1385 1 1 1 1778 1476 1313 1 1363 104.0495@0.8274308 2831 3332 2407 2673 2578 3011 2942 3358 1 2400 1663 2629 2596 2218 1 3034 1 2717 1 1963 1 1 1 2846 2034 1677 1 2432 1 2907 C10 H3 Cl3 N6 O5 S5 4845 11370 4920 6382 12045 6028 6596 9844 5378 9001 6452 5847 4397 6066 3551 4964 5323 4928 4284 5845 5510 5806 11706 5610 5860 6870 4514 4412 3965 6200 C17 H5 Cl3 O5 S5 2583 1 2796 3411 1 3493 3661 1 2877 1 3392 3206 2087 1 1698 2573 2793 2519 2161 3052 2781 2714 1 2872 2973 3594 2453 2154 2031 1 557.7423@0.8322461 1 1 1 1 1 1744 1 1868 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4283 1395 1 549.7844@0.824507 4017 5553 3880 4813 5737 5108 4932 4738 4091 4337 4686 4815 3179 5045 2322 3347 4260 4366 3311 4208 4308 4420 5148 4383 4420 5462 3710 3301 2992 4698 C16 H3 Cl3 O2 S3 2343 2870 2124 2610 3549 2765 3052 2964 2419 2075 2622 2585 1689 2642 1 2142 2237 2067 1848 2257 1 2332 2745 2311 2537 3013 1859 1993 1 2459 C8 H3 Cl3 N2 O8 S2 6484 7918 6343 7569 9312 7923 7793 7716 6768 6897 7449 7471 5551 7146 4318 6028 6382 6890 5412 6935 6495 6705 8422 7317 7443 7845 5861 5602 5535 7127 C14 H3 Cl3 O11 S5 2723 6765 2848 1 1 3369 3839 1 3094 2867 3454 3209 1983 3388 1544 2346 3141 2781 2034 2784 3056 3125 3853 1 1 1 4576 1 2277 3466 623.7428@0.8258259 1 1 1 1447 1 1 1789 1 1323 1 1 1 1 1 1 1473 1275 1580 1 1 1 1 1 1 1629 1465 1 1 1 1 C11 H Cl3 N4 O4 S4 3410 4670 3252 1 5007 3858 1 1 3505 3566 3829 3469 2402 3900 1914 2780 3329 3251 2439 3434 3329 3314 4493 4615 4037 1 3063 2975 2805 3860 C13 H3 Cl3 O11 S4 1 1716 1487 1 1 1790 1 1 1 1667 1 1 1 1 1 1669 1977 1582 1 1 1 1620 1 1 1 1689 1 1 1463 1 665.6818@0.828368 1 1 1 1 1 1 1 1618 1 1 1 1954 1 1 1 1 1 1507 1 1 1 1704 1 1 1 2729 1 1 1 1 C13 H Cl3 N2 O11 S5 1 1746 1 1 2124 1 1660 2108 1685 1874 1782 1 1556 1987 1183 1513 1878 1788 1413 1 1432 1 1 1 1759 1 3077 1 1430 1653 C11 H3 Cl O8 S4 6088 8107 6340 7503 8620 7381 7737 7771 6370 7095 7098 7054 5218 7109 4282 5892 6599 6535 5194 6971 6828 6686 8168 6714 7507 7819 5591 6345 5354 7235 659.6694@0.829264 2563 3572 2274 1 1 1 3014 2939 2078 2538 2789 2570 1 1 1169 1715 2229 2343 1805 1 2265 2620 1 2521 5206 2840 2133 1797 1444 2726 C12 H Cl3 N2 O11 S5 1 1 1783 1892 1 2346 1898 2086 1515 2228 1923 1753 1476 1 1 1309 1522 1 1509 1 1 1643 1 1 1918 2309 1 1 1316 1690 667.698@0.8266044 2450 3305 2439 3213 4247 5976 3239 3381 5249 2919 3186 2793 2229 3218 1502 2120 2692 2311 1925 2829 2696 2358 1 2683 6114 3571 2405 1 1997 3231 C7 H Cl O3 S2 9769 13175 10769 11827 1 12364 11876 11737 1 11375 12155 10630 9133 1 7201 9442 9725 10487 8595 11360 10450 10849 1 10343 12170 12491 9749 9035 9205 11805 727.657@0.82969207 1 1 1 1 1609 1 1 1 1 1368 1 1183 1 1 1 1 1 1 1 1 1 1 2175 1 1 1 1 1 1 1436 669.6953@0.8268885 1823 1 1948 2889 1 1 3035 2778 1 2521 2508 2578 1218 2734 1 1721 2086 2196 1573 1905 2399 1909 3410 2599 1 2954 1837 1790 1157 2871 C9 H Cl3 O 16269 20809 15970 18317 35722 19184 18961 19095 27143 17729 17672 17600 14590 30581 11636 15134 16918 16825 14165 14687 16196 17373 1 16588 18554 19121 15438 14846 13860 17834 233.9041@0.82822263 1 2463 1 1 2733 1 1 1 1 2074 2039 1 1 1 1 1 1 1 1 1 1 1 1 1 2033 2104 1 1 1 1 C14 H Cl3 N2 O5 S5 4589 6928 4698 6001 7913 5947 6665 6677 1 5332 5925 5348 3872 5688 2954 4406 5383 5099 3564 5256 5133 5307 7327 5432 5913 6673 4615 4424 3730 5495 601.7105@0.82778126 1 4382 1 1 1 3887 1 1 5662 3640 6892 3461 2639 3784 1880 2608 3402 2698 2401 1 3048 1 1 3565 1 1 2884 2840 2606 1 481.7998@0.8274305 4775 6963 5152 5929 7953 5749 6489 5914 5576 5541 5539 5269 4238 5819 1 4529 5213 4928 3711 5381 4746 5041 6762 5321 6082 6227 4591 4418 3542 5653 599.712@0.82824636 7145 5536 7483 9045 15187 4603 10602 9698 3906 4539 4863 4164 3120 4890 2179 3375 3800 3277 2799 4210 3995 8090 11137 4357 9132 13057 3758 3431 3117 8682 C17 H2 Cl2 O3 S5 5963 8444 6434 8106 9697 7882 12730 11772 6514 7177 7778 6986 5125 7342 4154 5418 6487 6665 5497 6922 6725 6792 8753 6944 7534 12925 5860 5593 4714 6629 565.7764@0.825796 1 1 1 1 1 1631 1 1750 1 1593 1 1613 1 1 1 1 1 1463 1 1 1 1 1 1 1 1 1 1 1 1 597.7027@0.82938135 1 3168 1 1 3752 1 1 1 1 1 3003 2352 1 1 1340 1858 2010 1 1778 1 1 1 3641 1 1 2915 1 1920 1 2265 717.6267@0.8304804 1 2962 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1676 1 1 1 1 C9 H3 Cl3 O5 S2 2224 3475 2319 1 3579 3011 3247 2962 2415 2578 3253 2906 2051 2793 1455 2259 2698 2492 1999 2789 2531 2655 1 2690 3097 1 2324 2271 2267 2500 555.7618@0.8315317 1 1 1 1 2133 1 1 1 1 1 1 1 1 1 1 1 1 1433 1 1 1 1 1 1 1 1 1 1 1 1 547.7115@0.8288486 4135 4880 3935 1 1 4391 1 4471 4151 4184 1 3837 2943 1 2409 1 1 1 3103 3868 1 4234 5934 1 1 1 1 1 1 4238 593.6746@0.83088166 1 3197 2093 2466 3447 2684 1 2397 2007 2439 2498 2330 1551 2604 1 2080 1670 2440 1 1869 1 2183 1 2402 2729 2677 1 1888 1753 1 543.7522@0.8275144 3144 4757 3450 3645 5001 4000 4329 4188 3154 3491 4118 3536 2380 3694 1737 2667 3205 3355 2382 3260 3403 3411 4875 3581 3935 3977 3083 2936 2570 3698 603.7012@0.82880914 1755 2218 1526 2111 1 2316 2409 2248 1 2007 1 2138 1153 2049 1306 1736 1645 1981 1404 2074 1 1882 1 1708 2034 1 1700 1498 1 2037 C5 H5 Cl3 N4 O2 S5 2553 3707 2941 3302 4164 3150 3523 3214 2754 3035 3061 2845 2169 3009 1653 2673 2839 3063 2333 2800 2745 3043 4357 2917 3175 3447 2342 2493 2354 3294 539.7549@0.8284903 2647 4208 3027 3528 4777 3654 4281 3903 3337 3441 3961 3497 2469 3671 1980 2711 3119 3385 2413 3447 2900 3137 4112 3254 3865 3955 2828 2400 2472 3767 C10 H3 Cl3 O4 S2 7100 10486 7477 9109 11457 9275 9648 9204 7905 9027 8962 9040 6643 8883 5321 8068 7926 7942 6366 8561 8086 8326 10502 9734 10199 9738 7073 6726 6869 8479 C3 H Cl O2 147098 179941 147030 168188 263203 170573 226586 237274 206049 161412 171160 222163 184296 169056 155876 142879 216632 212504 183180 212168 150960 162490 1 162462 233390 179405 203055 189702 191964 165143 675.6588@0.8406489 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 657.6664@0.82925 2122 3458 2215 5965 8391 6134 3452 2702 2341 2639 3008 2082 1569 5859 1 1918 2379 2007 1896 5347 2196 2384 1 1 2924 3077 2126 1775 1840 2709 C10 H2 Cl2 O6 S4 5126 7699 5361 6563 8425 7328 7036 7004 5678 5837 6163 6282 4900 6522 3483 5058 5275 5674 4442 5813 5634 6548 7831 6141 6443 7122 4905 4835 4267 6117 C5 H7 Cl O6 S5 7061 9862 7665 11346 11753 8563 10362 9045 7633 8519 8566 8838 6090 8911 4793 6956 7744 8245 6291 7779 7283 7735 10489 8215 8576 12960 7049 7036 6476 8268 C3 H3 Cl3 O7 S 38633 60603 19885 53877 58192 55043 50253 51683 43343 44568 23062 22183 16752 23001 13533 20196 21015 20715 16864 20983 38994 43389 26538 23692 55040 24331 22852 18645 33636 24581 499.777@0.8301504 1 1 1 1 1 1 1 1 1 1724 1 1763 1571 1 1 1 1 1 1455 1 1 1605 1 1 1770 1 1 1 1 1 161.9221@0.8303461 14149 20351 12809 16632 19178 16331 16397 16593 14991 14189 15786 16102 12914 16148 10012 13875 14923 16033 12739 13995 13669 16535 1 14954 17379 18655 14325 12010 12669 15210 C10 H Cl3 O12 S4 1 2147 1549 1760 2330 2070 1882 1989 1 1 1763 1796 1 2025 1 1 1 1 1 1 1 1 1 1724 1906 1960 1 1 1 1794 591.6804@0.83134186 3319 5001 3463 3981 1 4611 8046 4410 3626 3840 1 4198 2751 1 2112 3277 3438 1 2556 3839 1 3667 9754 3495 1 4494 3356 2669 2912 4045 531.7261@0.831414 4097 6394 4518 5416 6558 5438 5831 5483 4503 4819 5356 4772 3513 5391 2725 3807 4441 4884 3112 4405 4170 4831 6303 4932 5298 5869 3666 3791 3638 5004 529.7241@0.8318016 2441 3310 2185 1 3624 2509 3308 2852 2444 2714 2764 2819 1 3076 1433 1956 2378 1 1 2570 1773 2416 1 2688 2789 1 1660 1 1 1 587.6763@0.8323583 1410 1 1744 1 1 2132 1 1 1778 1 2196 1 1 1865 1 1 1 1 1 1 1 1 1 1955 2436 1 1 1 1 1 C9 H Cl3 O10 S5 3196 4775 3735 4025 5617 4151 4599 4469 3479 4156 4207 3870 3075 4224 2071 3147 3610 3571 3068 3551 3577 3703 5113 3723 4619 4577 3265 3113 2823 3853 Histidine 1 1827 1989 9007 6643 3824 4909 2567 3178 3226 3629 1 1 2520 1 2075 1 1 1 2747 3896 2982 1 2948 3420 6686 1 1632 1 8910 589.6835@0.8310097 3580 5272 3365 4259 11809 4614 4966 4587 3741 3845 9595 4234 2757 9190 1986 3102 3471 8300 2603 3377 7601 3684 5435 4319 9430 4930 3137 2883 2944 4132 C8 H3 Cl3 N2 O5 S5 3606 5064 3325 4462 5695 4327 4858 4046 3325 3927 4081 3950 2753 4383 2093 3093 4027 3733 2818 3895 3530 3653 5112 3827 4420 4852 3092 3078 2683 4209 C7 H3 Cl3 N2 O6 S5 3804 5103 3446 4316 5758 4160 4993 4803 3739 3896 4677 3992 2924 4289 2336 3455 3887 4092 2934 3934 3695 4107 5675 3855 4414 4760 3250 3094 2703 4209 Chloral hydrate 8959 12578 8476 9775 13607 10248 11190 10659 9466 10164 10386 10522 8516 10938 6737 7771 9420 9263 8510 10267 9266 8712 1 8916 10767 10901 9378 8465 8006 9841 223.8753@0.8325929 2911 3785 3003 3194 4262 3207 3307 3575 2955 3177 3297 3501 2434 3584 2417 1 2931 3132 2687 3313 2829 3486 1 3040 3791 3437 2555 2622 2527 2829 C16 H Cl3 O S5 5234 7522 5343 6754 9147 7084 7478 7109 5459 6448 6790 5966 4532 6863 3450 4820 5878 5370 4522 6652 5517 6178 8219 6387 7025 7450 5237 5200 4408 6320 C6 H5 Cl3 N4 O S5 3903 5799 4072 4831 6156 5198 5390 6114 4169 4813 5312 4553 3985 5226 2773 3802 4394 4316 3588 4913 3904 4580 6746 4402 5247 5582 3916 3743 3425 5145 535.7156@0.83201534 1750 2515 1 2005 2592 1877 2260 2301 1 2085 2122 1936 1 1973 1 1 1853 1 1 1 1985 1729 1 1817 1910 2462 1686 1 1 1 645.618@0.831 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C7 H4 Cl2 O2 S5 2895 4096 3153 3926 5180 4124 3887 3849 3241 3980 3999 3364 2934 3738 1772 2972 3503 3569 2299 3668 3267 3589 4450 3497 4813 4117 3026 3055 2961 3677 165.9187@0.83518183 1 2047 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C5 H Cl N2 O4 S5 6277 9598 6284 7465 12170 7994 8489 8098 7871 7420 8282 7390 5779 8131 4308 6242 7302 7153 5549 7073 7022 6815 1 7324 9120 8249 6800 7495 5519 7608 C7 H Cl3 N2 O2 S3 5461 6743 4967 5992 8567 7677 7882 6402 5405 5410 7046 6027 4722 6065 3150 4639 6577 5064 4383 5675 6069 5611 8307 7066 6521 6352 5921 6422 4806 5641 707.5922@0.8342946 1 1 1 1 1 1 1403 1 1 1 1164 1 1 1 1 1 1 1 1 1 1 1 1737 1 1 1 1 1 1 1 649.6325@0.8313704 1 1 1 2493 3830 2879 2972 3035 1 2431 1 2330 1682 1 1 1830 1 2302 1666 1 1 1 1 2339 1 1 1 1 2000 1 C5 O2 S4 9343 11803 9230 10918 14038 10766 14469 11979 9028 10440 11073 10814 8375 10467 6467 8406 9998 10204 8082 9713 9356 9831 1 9995 10971 11516 9200 8357 8395 10637 477.7553@0.8330272 1 1 1328 1686 2412 1 1 1809 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 467.7306@0.8349666 1 2390 1 1828 2664 2078 2381 2174 1 1892 2070 2167 1 2045 1 1 1816 1997 1515 1949 1857 1897 2495 1754 2375 2401 1799 1 1 1909 661.6649@0.8303541 1589 2349 1 1615 4691 1681 1992 1454 1618 1626 1732 1 1 1673 1 1 1 1247 1 1 1 1 2387 1501 1 1709 1 1 1 1 605.6672@0.8299486 1 3862 2843 3269 1 1615 1 1758 1 3242 1741 1 2607 3566 1 1 2998 1872 2369 1 1 1 1 1 3485 1 1 1 1 1 C9 H Cl3 O4 S4 3950 5769 4547 6653 10281 5103 5521 5282 4070 4834 5232 5154 3417 4975 2777 3829 4801 4705 3641 4363 4486 4469 6414 4753 5461 5238 4287 4051 3806 4677 221.8778@0.83236307 8801 11891 8461 10412 14102 10655 11401 10686 9099 10373 10793 10274 8176 11048 6605 8737 9679 9808 7830 9961 9479 9331 1 9717 10790 11102 8664 8495 7969 10362 653.6031@0.833 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 647.6362@0.83136714 1 1 1 1 1 1792 1 1 1 1 2520 2107 1 2279 1 1 2067 1 1 1 1 1699 1 2296 1 1 1354 1 1 5347 465.7363@0.8340913 3656 5120 3544 4507 5314 4770 4851 4575 3684 4227 4383 4465 3206 4810 2322 1 4330 4028 3103 4329 3670 4006 5415 4048 4520 4962 3491 3253 2971 4287 559.7177@0.833 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 303.8523@0.8334987 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 463.7392@0.83428484 4780 7693 4833 5329 8001 5945 6482 6302 4577 5502 5857 5356 4229 5781 3091 4177 5045 4802 3767 4878 4655 1 6633 5219 5493 6567 4813 4093 3933 5336 819.4727@0.8393293 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 579.6424@0.83472794 2634 4421 1 3992 5823 1 9482 4261 1 3607 3746 3595 2086 4011 1 2235 2816 3426 2301 3493 3120 3439 1 3697 1 4031 2464 2443 1 1 C10 H3 Cl3 O S5 2746 3584 3333 3311 4094 3073 1 3573 3997 3073 3229 3280 2317 4179 1901 2360 1 2857 2266 2903 2889 3085 4382 3070 3941 3296 2941 2989 2320 3051 C3 H Cl3 N2 O S3 9285 1 9515 11144 1 11626 12327 11874 9637 10268 1 11467 8138 11028 6280 8488 10521 9730 8130 10264 9060 10143 13133 9907 11436 12118 9293 8363 7634 10283 523.6945@0.8343069 3249 5232 3404 4220 5494 4017 4901 4641 3535 4078 3966 3983 2848 3979 1951 3158 3808 3715 2896 3620 3352 3457 4898 3842 4114 4626 3265 2620 2676 4100 581.6499@0.83384824 3290 5209 3314 3937 9696 4279 1 4576 2994 4056 4320 4091 2403 4188 1 2807 3357 3529 2360 3637 3711 3606 1 3069 4173 4175 3287 2369 2759 3978 C9 H3 Cl3 O2 S5 2713 3700 2746 3155 3931 3230 3434 3406 2380 3230 1 3240 2317 3316 1 2313 2990 3003 2130 2874 2798 3087 4090 1 3208 3648 2843 2476 2394 3059 651.6329@0.83322626 1 2066 1 1528 2434 3406 3896 1 1 1810 1 1 1 2027 1 1 1 1 1 1 1 1 3940 1 1935 1 1244 1 1 1437 C4 H Cl3 N2 S3 18413 25825 19065 21350 22579 18301 22740 19329 18436 17128 18851 20277 16656 21783 9819 14255 15754 16010 12822 18669 18481 16995 1 18510 21725 19899 18325 13135 16626 19238 583.6466@0.8339703 2253 3214 2286 2494 1 2912 2785 2757 2402 2618 2954 2701 1866 2901 1 2027 2070 2633 1764 2345 2362 2423 1 2672 2773 2690 2206 1762 1874 2622 C3 H3 Cl3 O4 S4 3420 4627 3424 4237 5140 5386 4601 5092 3142 3744 4128 4047 2830 4442 2132 2848 4124 3494 3061 3937 3457 3710 4851 3428 4099 4622 3270 3222 2816 5640 C6 H3 Cl3 S5 3533 4623 1 4263 5368 4444 4628 4332 3348 4314 4239 4204 2971 4324 2076 3071 3663 3809 3173 3653 3462 3607 5039 3669 4342 4080 3457 3208 3106 3745 C6 H Cl3 O2 S4 5587 7282 5604 6020 8232 8254 7167 7125 5135 6297 6512 6213 4816 7102 3559 5094 5956 5997 4558 5686 5593 6546 1 6111 6952 7350 5594 4817 4596 6154 525.6906@0.83454597 1902 2735 1942 2218 3273 2552 2512 2252 2055 2551 2305 2226 1 2461 1 1531 2026 2191 1 2117 1847 2068 2789 1935 2601 2494 1873 1 1 1983 C7 H Cl S5 19576 41308 19315 23242 49388 24015 29972 25352 23600 22778 34935 22665 16981 23795 15948 21258 21651 21018 16794 21551 22136 23452 27640 21457 24442 28037 22707 19801 17043 23992 C41 H82 Cl N O 1931 2766 1679 2179 3396 1 2680 1 1 2198 2263 2160 1 1 1 1 2124 1864 1384 2176 1 1920 1 1 1764 2307 1 1 1 1 451.7081@0.83809626 1 2650 1 1 2669 1 2368 1 1643 1 1 1 1498 2284 1 1 1 1748 1590 1999 1 1 1 2180 2244 2311 1828 1 1 2072 585.638@0.83618486 1 1 1 1 2503 1872 1 1 1 1 1 1 1 1 1 1 1538 1 1 1 1 1586 1 1 1 1 1 1 1 1 453.7107@0.83653253 3465 4666 3356 3765 5743 4237 4708 4215 3188 3747 4024 3597 2588 4393 2199 3257 3937 3913 2403 3941 3472 3721 5374 3785 4324 4281 3500 2869 3043 3866 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1 1 1 1 1 1 5022 1 1 1 1 1 4039 1810 1 1 4606 1 1 629.579@0.838749 1 2472 1676 1959 2926 4724 2592 1 1 2131 2158 2038 1 4388 1 1 1 1 1 1690 1 1 1 1 2124 1 1 1 1 2015 519.6928@0.8352661 1554 2243 1668 1680 2840 1 1 1 1 2093 2171 1725 1 2417 1 1 1 1956 1 1785 1 1 2414 1 2518 1 1 1 1 1 533.6159@0.84 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 745.4826@0.84 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 515.6591@0.8379896 2059 2805 1999 2814 3845 2862 2734 2759 2158 2365 2905 2441 1 2631 1467 2097 2463 2272 1 2203 2227 2083 3232 2286 2956 2926 2210 1981 2180 2232 341.7728@0.84 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 631.5811@0.83732414 1 1931 1 1 1 1 1 1616 1 1 1 1 1 1 1 1 1902 1 1 1 1 1 1 1 1464 1 1343 1 1 1 747.4839@0.842 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 283.8066@0.8408454 2850 1 1 1 1 1 1 1 1 1 1 3440 3097 1 1 2131 9278 1 1 1 2666 2950 1 1 1 1 1 1 1 1 803.4484@0.84070617 1 1 1 8971 1 1 5895 6126 1 1813 1 2170 1 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1 1 1 8310 1 1 1 1 1 1 1 1 1 1 1 1 8225 1 1 1 1 1 1 1 1 7464 1 1 1 1 695.4957@0.84424657 1 1 1 1 1 1 1 2778 1 2036 1 1409 1674 1780 1 1 1758 1 1 1 1 1 1 1 1 1 1 1 1 1 649.5368@0.8461727 1 4626 1 1 1657 1 4098 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 591.5713@0.84359807 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3900 1 1 1 1 1 1 1 3612 1 3244 1 1 1 109.9088@0.84666556 1 1 1 1 1 1 1 1 1 1 1 1 3166 1 2415 1 1 1 1 1 1 1 1 1 1 1 2723 1 1 1 C36 H73 N3 O2 3346 3312 3559 2809 2929 3604 3324 3365 2591 2741 3731 3300 3992 3373 3218 3009 4623 4321 3700 3094 2966 2708 2171 3264 2245 2671 4687 3259 3928 2869 581.5658@0.84756154 1 4004 2048 1644 1 1 1 1786 1 1 1686 1381 2667 1 2609 1 2267 2092 1 1 1276 2163 1 1 1561 1399 3788 1 1916 1 521.6099@0.84717125 2691 2185 2127 2630 2977 2617 3181 2680 1936 2480 2616 2942 2868 3083 2620 2383 3191 3435 2896 1 2371 2299 1 2239 1996 1878 3418 1512 3448 2270 113.9929@0.8364933 1 246849 226470 1 1 1 1 1 1 1 1 250500 230012 1 1 1 1 1 1 24905 1 1 1 1 1 1 1 1 1 1 956.9789@0.80738103 1180406 1 5723 14385 378824 1 1 10823 1 13169 8637 1 439243 1 443901 1 57695 320730 345228 430246 424376 1 51373 1 55548 1 1 1 425222 461013 B-ureidoisobutyric acid 8300 9710 14224 18931 24754 19196 15296 8815 22698 14808 17958 7568 6141 13604 1 9656 7745 8906 1 14194 17186 10467 24662 13852 2881 24504 5578 8886 6268 6913 983.9949@0.8601173 55585 31926 56190 9728 20474 29163 28579 7278 18715 28916 18189 18562 13165 57759 74599 11922 106084 46310 69762 28135 62860 23492 27443 38253 8749 7501 18078 26421 73659 26099 C5 H12 Cl2 N4 S2 3501 3720 1 6360 4576 4188 3504 2779 4986 6433 4658 1 1 3540 1 4456 4822 5854 1 4621 9493 5270 1 4796 1 5456 6310 4680 4617 4643 C6 H13 Cl O6 391260 528457 657483 483298 971060 492097 421882 565349 449176 465690 606900 436181 590753 500674 427144 371174 472489 429086 415107 495639 985496 565304 622369 498822 885617 658069 619960 358810 708438 652463 79.9262@0.87722653 24244 24323 38904 40913 1 28664 23825 20260 30164 44492 25684 80748 69483 19300 50984 29827 34583 37706 82461 27946 46997 30796 17724 28158 71022 28651 26547 29316 26075 24632 216.2106@0.87621766 1 1 2946 1 1 1 1 2543 1 1753 2898 1 2961 1 1 1 1 1846 1 1696 1 2024 1 1864 4105 1 2934 1 3140 2906 C13 H25 Cl 4167 5056 7632 6260 1 5474 6450 7922 6232 7192 7109 1 10394 7093 4862 4372 4805 7127 4549 6692 1 6989 8630 7314 14072 10138 6163 1 10670 8361 62.9958@0.88518655 13276 6204 20034 9265 10811 8940 10841 7726 17389 7322 14711 12191 15495 19875 14635 15919 1 10040 19580 6972 20839 6012 9684 1 18566 10585 19644 17803 19289 10053 C7 H17 Cl N2 O2 S2 3683 8739 2852 4520 1 7302 7496 5017 3066 4353 6081 5781 4148 6019 7494 3243 4443 8116 5788 4300 5252 6431 3106 3652 4908 4749 8719 3657 1 3390 241.0397@0.8898034 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1740 1 1 1 1 1 1 1 1 2204 1 1 1 C18 H17 Cl N4 O5 1 3177 2770 1 5238 2817 1477 1744 1996 1 3500 1 3278 1 3377 1 1 1814 1785 1 4485 2235 5579 1 4313 2143 3541 1 5742 1984 205.0619@0.8979898 1 2442 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 1 1 C17 H36 N2 O14 S2 1 1 3776 2524 1 1 1806 1 3236 1462 4266 1 3554 1995 2134 1 1673 1893 1 1 3990 2084 2360 1528 4315 4292 3467 1 4487 3859 C10 H6 N6 S 4398 7471 3623 4156 5678 6371 6088 5867 3564 4521 6078 5794 4998 5307 6608 4404 6267 8171 6339 4268 4551 6533 4633 4459 5763 5291 8763 3534 6949 3977 CITROPTEN 6048 13167 5576 7256 7947 7558 9827 7759 4926 7275 7956 6863 8751 7432 10493 6121 8341 11923 9777 5118 6853 7288 1 6795 6864 7426 12754 5853 11430 5007 430.0859@0.89025366 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 286.043@0.8913372 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C10 H20 N6 O7 S 68849 99196 244134 103420 533584 118138 62152 136985 158543 63042 165586 65705 197498 90554 78976 52140 85467 77156 54549 75047 482460 93382 138375 70238 363480 260364 131775 48936 199887 235173 86.0347@0.89589804 1 3514 1 3015 7188 3209 1 3081 1 1 3169 1 1 1 2807 1 1 2587 1 1 1 2758 1 1 1 3265 3041 1 4660 1 393.1101@0.8934948 1 1672 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1797 1 1 1 C9 H19 Cl2 N11 O 14603 19884 47385 21005 100724 24072 12396 26418 30810 12715 32347 13200 39736 17690 16221 10745 17183 16179 10931 15254 93442 19507 27937 14504 69529 51903 26907 10208 39922 46361 Dihydroxyacetone (glycerone) 213084 293374 488360 267359 632721 247000 207600 283391 352784 251584 315364 215584 477121 241506 288624 179148 220567 219880 218978 228745 674806 244414 362919 225555 497523 315659 242635 180008 430288 316065 C23 H14 N4 O3 1 3158 1 1 1 3066 2671 2157 1 1 2275 1713 1 1831 2452 1 2148 3123 1960 1 1 1832 1 1 1 1 4023 1 2544 1 C16 H32 N6 O13 S 2803 3742 12793 4497 22571 4215 1666 5728 7282 2498 6825 2027 10557 3312 3592 1 2027 2552 1 2881 22687 3723 5191 2204 15354 8769 4948 1 10804 8768 C4 H6 N2 S 1 18191 28534 15720 38133 14250 1 16283 24031 14342 19858 10659 30800 16412 19745 10200 12985 14945 15630 11631 41228 16964 21392 14425 30188 20115 14755 1 26709 18674 Methylglyoxal 11727 15535 28229 14704 35203 13606 10016 13487 18604 14080 15523 10394 24798 10745 17787 9170 10949 10357 10924 11628 33286 10927 19628 10611 26710 16348 12752 8722 21046 14756 Acetoacetic acid 21247 25712 43743 23637 54137 21606 20612 24247 30008 19005 28250 19039 40739 21878 23951 16338 18844 19239 22864 8700 52469 21959 30916 19353 35887 26733 24192 15373 17107 26341 Glycolic acid 16315 11182 1 28551 19539 17456 11058 13766 13789 14071 12297 14394 6475 8956 1 11862 20278 16469 4671 1333 10942 24884 23475 17281 26547 37747 3619 11955 1 24727 127.9114@0.9007883 2402 4070 3526 1 4564 21538 3869 2710 5175 1 2688 3545 7747 4016 1 9459 7884 3805 9204 4278 4006 8544 10812 5173 22060 12886 4847 9513 4420 1 C7 H14 N6 O4 S 19708 18497 1 2856 4515 30776 10521 26824 2810 11455 4161 15321 9803 13413 3634 12173 22518 20759 11364 16217 4119 28010 10012 16675 34367 57690 13290 14396 3927 6064 C10 H16 Cl N3 O4 3759 2818 1 6433 6438 5279 2768 4723 1 2636 3655 3394 1 1 1 2873 4969 4838 1 3910 3353 6353 1 3607 1 12205 3221 1 1 9261 161.8493@0.9104728 649448 586280 686349 558843 644325 563432 591602 564075 608373 536621 557987 579005 681654 578616 720329 595483 598446 619663 686334 602392 443846 378538 385274 605199 403136 358525 450674 579243 481648 353609 C3 H2 N2 O2 S2 4832 1 3684 3129 4373 3237 3371 4035 1 1 3108 2502 4864 3072 3556 4521 1 1 5313 1 1 1 1 1668 1 1 1 2958 1 1 198.8147@0.9130852 52222 1 57405 50987 1 1 1 1 1 1 1 49605 1 1 1 1 57854 52530 61356 1 1 1 1 1 1 1 1 52500 1 1 858.9797@0.9021679 1 1 1 1 8628 1 3812 1 1 1 9676 8478 1 1 1 3283 2082 1 7546 1 1 10425 2971 1 6498 1 1 9569 5747 1 163.9529@0.9100305 1 3865 4815 2077 1 3174 3759 2482 2997 3252 3086 2661 4129 1 4756 4093 3558 1 4368 3229 1 1 1 3479 1 1 1 3863 1634 1 116.0125@0.9229966 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4118 1 856.9829@0.9207059 8872 13352 11365 24917 13861 16275 21022 29495 27052 6295 9955 15762 15435 24282 17264 18759 15670 32454 20891 10420 21491 11304 13519 33843 19478 30599 15167 9501 9029 38222 C4 H Cl N2 O4 11582 15520 11458 2926 21055 5804 9464 14688 8841 10069 12199 19989 6147 15290 2226 1 3581 1 1 2441 8243 8222 1 10729 19398 8250 7483 1 6128 11839 Pyruvic acid 1 2120 1 4034 6244 2410 1 1545 1 1 1 1 3626 1 1 2050 1 1 1 1 1 5020 1 1506 1 1675 1 2219 4911 3278 216.0397@0.9235357 1 1 1 1 1 1 37768 1 47817 1 1 1 78700 1 1 1 1 57370 1 1 1 1 1 1 1 38321 1 1 1 1 959.977@0.94564354 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12205 30542 1 1 1 1 1 1 1 1 1 956.9789@0.9070914 1 1231485 456662 1142429 540912 1215014 1226133 107657 1169313 1185779 983903 1238727 8057 1256681 555888 1307035 1222217 1069502 415914 572475 738645 1328785 341940 1318563 384523 1300033 1343648 1308781 770297 643130 111.9831@0.9376964 1 1 1 1 1 3200 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2370 1 1 1 1 1 C15 H12 N4 O2 3297 4735 3165 1 5610 3283 1 3827 1 1 3292 1 4609 1 1 1 4104 1 1 1415 8223 1 3953 1 13904 3858 3522 1 4180 4015 958.9741@0.9362291 1 1 5517 1 1 1 1 56496 1 1 204599 1 1 3437 55478 1 1 1 139651 84482 34629 1 316146 1 169402 1 1 1 1 1 162.0179@0.942 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C3 H2 O2 85303 97513 42713 23162 53101 20524 40161 58163 14703 17538 52080 59463 35347 41692 34668 14494 42078 9230 36390 20753 24971 30145 25664 39335 27509 27610 28058 23399 22818 23924 192.0795@0.94999504 2529 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2330 3221 1 1 1 3157 1 1 1 1 1 1 190.0641@0.95224166 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4465 3240 3246 3530 1 1 1 3629 2793 1 3175 1 1 1 C4 H16 N4 14273 1539 11103 16418 14981 1378 1 1253 1269 1 14385 2993 11760 1786 2044 1578 21217 1846 1837 11973 13018 16960 1610 1343 16192 1548 24140 3198 13938 1 Purine 337956 240935 1 1 1 410881 1 415765 288848 1 421622 390129 1 604262 445739 525301 513220 87245 440439 73212 1 67924 85587 527793 508361 72942 713659 454406 486233 83834 Creatinine 26826 60853 34658 25855 39991 45967 32770 43656 30309 30885 37402 46200 53537 61006 51372 37733 79186 68130 53453 34961 31502 37172 36600 36934 70158 38569 67626 37870 64676 34955 C4 H2 O4 - 0.96720576 119302 165361 128072 100275 90660 108430 68254 106356 99046 84717 97099 103217 59772 71652 55076 66698 51753 54418 38609 29678 57060 56906 47971 63992 54549 58582 36275 55011 46855 43839 858.979@0.95216775 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3924 3048 1 1 1 1 3651 1 1 3712 1 1 1 1 1 2591 Proline 10049 14004 18019 10800 17330 15215 8308 18153 10144 4803 17387 21353 13172 1 5997 19369 10348 9075 1 11537 25661 9631 17853 11375 1 22324 9560 18942 1 13359 175.9626@0.9717996 1 1 1 4922 5534 1 1 1 1 1 1 8629 1 1 1932 1 2222 1 1 5669 1 1 1 1 1 1 1 10048 1 1 C6 H13 Cl O5 1 12396 1 4816 1 21065 1 11896 4452 2921 2980 10370 3143 13557 2188 13876 11562 16648 2030 12020 1 14436 2420 12035 3429 21539 2856 13813 3479 8246 342.1134@0.997 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 220.9126@1.0171046 1 1 1 1 1 1 1 1 1 1 1 1 1 10074 1387 1 4064 1 1 1 1 1 1 1 1 1 5119 1 6805 1 296.8939@1.0151682 1 1 1 1 1 1 1 1 1 1 1 1 1 9448 1 1 2462 1 1 1 1 1 1 1 1 1 3359 1 6843 1 259.8894@1.0164292 1 1 1 1 1 1 1 1 1 1 1 1 1 6548 1 1 1945 1 1 1 1 1 2142 1 1 1 3022 1 3661 1 205.866@1.0181743 1 1 1 1 4014 1 1 2768 1 1 1 2286 1 4132 1 1 4041 2835 2410 2977 1 1 1 3074 1 1 1 1 1 1 246.911@1.018999 1 1 1 1 1 1 1 1 1 1 1 1 1 6637 1846 1 3369 1 1 1 1 1 18074 1 1 1 3366 1 4607 1 288.8424@1.0248863 1 1 1 1 1778 1 1 1 1 3732 6907 1 1 93142 14822 1 1 1 1 4737 1 1 4688 5212 8911 4078 1 1 50965 1 207.8613@1.0222651 67375 69949 41205 36576 99322 21201 46466 79674 73477 67529 70697 90619 28872 120278 92376 34399 107375 74525 65824 67339 24039 19125 66583 74364 47614 51167 71803 34610 73564 24836 C3 H Cl3 N2 S3 1 1438 1 1 3259 1 1 2564 2189 2894 4133 10278 1 29806 10608 1 22661 1 2880 2847 1 1 9722 3268 4657 3627 19261 1 19415 1 58.983@1.0234897 2907 1 1 1 3466 1 1 1 1 1 4241 4011 1 6629 3589 1 5897 4109 1 1 1 1 1 4067 5119 4321 5040 1 5362 1 244.828@1.019 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 230.9947@1.0218921 1 1 1 1 1 1 1 1 1 1 1783 1 1 10137 1 1 1 1 2066 1 1 1 1 1 1624 1 1 1 4460 1 166.9235@1.0242485 2079 3017 1 1 1 1 1 3529 2307 3531 4969 6691 1 13361 5773 1 8534 1 3537 5070 1 1 1 4961 4278 3630 7504 1 8479 1 C3 H2 Cl N O S4 99759 148530 35178 23371 102213 9520 31122 184233 113896 164573 235818 317658 37642 591032 277359 34676 446618 103490 184752 251805 55245 23971 86452 249401 204541 184860 365200 38522 413230 48469 228.8722@1.0249254 4567 7344 1932 1 4545 1 1 9010 6055 9022 12312 15984 1855 33968 13942 1 23796 5135 9467 12208 2785 1 4213 12508 10232 9295 19280 1770 21973 1 242.8365@1.020366 1 1 1 1 2826 1 1 1 1 1 1 1 1 1 1 1 1 1 3937 1 1 1 3875 1 1 1 34220 1 1 1 179.8873@1.0296676 10198 1 9363 8801 10690 6134 7732 1 12900 53832 10462 1 6631 5843 11970 8036 9161 7931 15981 2544 9955 8822 6945 1 11598 11098 10141 8084 11371 9189 879.988@1.031572 16099 22082 17742 15291 23186 16426 18365 23823 21979 12291 5434 22726 20177 17526 21862 17210 16494 24602 11262 11896 19617 23415 24967 8900 24418 24537 11875 21293 6547 23427 181.8854@1.0265831 5467 5653 5168 4183 5277 1 4305 5219 6634 1 1 6099 3787 2432 6361 1 4667 4731 1 1 5081 4647 6996 5622 5756 5844 4739 4145 6686 4826 979.9841@1.0328052 526752 597372 445190 388028 627190 388631 463837 644930 580305 588779 695590 763972 472325 865842 664566 513122 787578 610987 625501 667580 645697 556035 707687 740060 819381 755756 808731 521507 790821 582421 C4 H16 N4 - 1.1044238 12014 19876 1 8986 1 8948 1 11930 1 1 10223 17041 1 8624 13691 14595 1 18377 3559 9157 15927 1 11463 16040 17330 12316 1 5414 1 13806 175.9629@1.0903046 1 1 1 5689 1 1 1 1 3010 1 1 1 1 1 1 2596 1731 1 6325 1327 1 1 1 1 1 1 1 1 1 1 956.9761@1.1091709 69705 100864 69566 90372 122215 71865 96783 78559 68005 69433 72756 60542 93976 36505 29426 106738 31249 90172 46624 57919 91904 132013 121572 89623 86608 74520 31403 113315 23445 94244 113.9926@1.1141356 33912 1 31734 1 1 1 21905 43147 25650 18568 15560 1 1 1 1 30336 38803 19766 19445 1 1 1 1 13327 35318 16145 1 13132 7947 1 236.0518@1.111 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Valine 16703 35808 31253 30518 66421 23310 24062 32025 25102 17583 38378 26691 18277 26504 11537 24663 21231 20582 11114 32721 33480 26593 42129 32334 39609 32499 17595 25025 15954 28868 C10 H15 Cl O2 S 1 2624 1 3715 3292 3607 3345 3139 1 2218 1 3154 5288 3217 3433 3719 2014 3930 2370 1264 3494 3613 2966 3564 3093 3681 3723 4439 4819 3087 192.0271@1.1963675 1 1 1 4101 1 4260 1 1469 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1396 6442 1 1 1 3222 C13 H6 N4 1 1236 1 1 3486 2654 1 1 1621 1 2758 2635 1 2348 1 1378 10212 2159 1 1 1 1 1 1 2875 4055 3355 1 1 1 C17 H8 N8 O2 1 1569 1 1489 1631 2078 1 1749 1 1 1236 1523 1 1 1 1796 1 1 1 1 1 1237 1 1343 1 1 1 1758 1 1 Uric acid 188815 245693 189570 226881 315861 266051 183254 280935 125772 204092 298026 253716 139173 301156 43908 247411 205486 236346 81445 229497 271969 254595 198927 248875 316822 303567 200256 246425 180243 277126 C8 H16 N4 2262 2836 2421 2372 3530 2882 1 3491 1 1590 3337 3017 1 3711 1 2447 2068 2173 1 2895 2317 3041 1897 2577 3314 1 1487 1680 1873 2999 Pyroglutamic acid 5910 4414 6654 7029 13133 8622 10109 10236 11989 6563 9019 6468 9311 9159 6699 8287 22814 15364 7633 7545 10261 6765 14332 6590 7928 10776 6453 9460 7847 10206 C4 H3 N3 O2 12281 16768 12305 14032 18657 15982 12018 17753 9212 13455 18691 16777 10144 18921 4162 15112 14283 15752 5739 14775 16342 16526 12734 15622 18595 17507 13754 16897 11654 16842 C8 H20 N4 O 3589 4831 3071 6014 5253 6885 4530 6514 3694 3050 3953 5365 8425 3700 3408 7257 3073 6661 6915 4226 3224 4994 5699 4390 4278 4020 3246 7223 3568 3833 188.2113@1.1923417 1 1 1 1 1 1957 1 1 1 1 1 1 2563 1 1 2232 1 1 1 1 1 1 1 1 1 1 1 1899 1 1 C3 H3 N3 O 1400 1513 1 1 1994 2076 1 1794 1 1 1 1346 1 1 1 1 1 1 1 1 1 1 1411 1808 1 2059 1 1666 1 2165 N-Acetylarylamine 15662 1 30416 15084 32666 17719 16751 18693 18217 9397 19299 20217 16878 20467 16112 15200 23272 23783 9224 17038 31990 16394 21646 16635 25509 23093 24515 15913 16647 19698 C5 H9 N5 O S 46035 69287 41706 68150 63189 76270 57972 70380 49777 43051 55086 69980 89677 51902 47248 78912 41864 74133 76867 54250 47629 62571 69043 59242 56734 59560 47446 79005 50227 57207 342.0862@1.1604562 1 1 1 1 2480 1 1 1 1 1 1611 1 1 1820 1 1 1 1895 1 1 1 1 1 1 1 1 2255 1 1 1 C4 H8 N6 O S 208621 310582 183358 314551 283204 352302 251543 332804 224015 188843 231485 312762 405023 239271 219963 374675 194756 346068 361369 245526 214286 279215 305223 232680 249295 264835 209264 306204 227017 251784 C5 H4 N2 1 1 1 3328 1 1 2641 1 1 1 1 1 9344 2453 1 1 10145 5074 1 2387 1 2772 1 2349 2580 3435 2764 1 5807 3175 Dihydroxyacetone (glycerone) - 1.1726536 300164 562075 258016 591270 456922 655406 441708 618916 350233 302666 424151 611588 1088896 407763 441969 803484 641045 765780 877740 424328 297086 533047 632684 430936 451120 574466 484564 831199 626853 534971 Methionine 1814 3248 4152 2117 4739 2794 2726 2257 3550 1758 3596 2873 3496 3527 3174 1 4122 3135 1 2023 4204 3113 1 1 3843 3661 5177 2177 3758 2737 Pyruvic acid - 1.1770045 2739 4175 2499 4847 3765 5491 3989 4918 1 2581 4149 5450 11082 3796 4895 7263 5496 7807 11751 3283 3414 4201 5006 3547 3836 5134 4153 6542 4903 5939 130.0383@1.1409929 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2644 4542 1 1 1 Uridine 5904 6333 5712 3208 11274 7024 8019 7969 7024 7351 8906 7261 12195 10323 12519 8988 14501 12802 12135 7713 6752 7807 11211 6774 10523 8015 14859 8389 9935 6219 136.0348@1.2012334 3080 5047 3225 4057 7941 5712 4487 6154 4723 3534 1 6151 1 1 9539 6626 1 9782 8526 3320 7870 1 6566 4778 9202 9244 1 7555 5811 5924 Methylglyoxal - 1.1846838 2437 3694 2121 3458 3919 4682 3758 4975 2942 3393 3669 4109 6588 3126 3345 5351 4825 5366 5407 2751 2708 3808 3865 2872 3467 3899 3567 4893 3884 3684 Penicillin G 3827 1 1 1 4471 1 3736 3623 4930 1 3438 1 9069 3863 10889 4750 4125 6581 9492 2790 1 3143 5574 3214 4305 2276 6795 3219 4602 1 86.0368@1.20225 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4575 1978 1529 1 1 1 1 1 1 1599 1 1 1 1 1,2-Glyceryl dinitrate glucuronide 8232 1 1 1 9179 5774 8070 7179 1 6501 8515 6541 1 7924 1 6019 5641 7752 1 1 5828 1 5672 5166 6281 1 7921 6125 5206 1 152.0322@1.1253384 1 1 1 1 1 1 1 1 1 1 1 1 2757 1 2099 1 1 2406 2194 1 1 1 1 1 1 1 4533 1 1 1 C8 H4 O 29604 45382 30149 43144 42742 47617 40061 47141 41467 31701 37692 45132 72703 38864 40503 50144 44179 57072 61752 38893 34967 41708 46054 40668 38380 41144 41811 52490 44488 41394 115.0311@1.1902629 7418 11132 8556 10066 9513 10986 9187 11379 9002 7667 9128 9446 14196 10682 11160 14112 12580 14162 12755 9200 9013 10234 10219 9039 8919 10120 9994 1 10324 10377 911.0369@1.190445 5349 7632 5935 8666 7492 9816 4602 10303 7892 6614 7912 10499 13100 8188 7604 10512 6261 10722 11575 6938 7304 9447 9997 7258 7824 10324 7532 13233 8617 10912 C13 H13 Cl N2 O S 2943 1 3043 1 5557 3783 6932 4373 4244 3445 4726 4340 11247 5327 9731 5319 5886 11528 10118 2678 4127 4763 9434 3702 5289 1 14712 7337 8806 4409 C3 H2 O2 - 1.1403334 40719 29130 12135 1 16338 32143 20542 18975 35264 31769 13879 1 1 16207 36189 3144 36606 39811 34966 11367 1 1 15928 7794 11139 19268 17354 29900 23850 1 198.0746@1.1622623 1 1 1 1 1 4992 1 5010 1 1 1 4482 1 1 3107 5051 1 6522 8852 1 1 1 1 4207 12782 1 6994 6246 1 7569 74.0363@1.1413366 1 1 1 1 1 1 1 1 1 1 1 1 4510 1 5761 1 4108 5288 6477 1 1 1 1 1 1 1 4566 1 2560 1 118.0276@1.1391041 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3335 1 5226 4236 4137 1 1 1 1 1 1 1 4305 1 3824 1 139.0628@1.1636692 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14512 3546 2376 1 1 1 1 1 1 1 3160 1 1 1 Leucine 10369 1 23514 1 35360 15441 15284 21491 21271 11012 31180 18221 69056 22353 55486 17364 60633 72655 41605 1 26490 1 29082 1 1 21888 71059 17605 64892 20618 183.0528@1.0650439 1 1 1 1 1 1 1 1 1 1 1 1 4527 1 3520 1 44417 5852 6596 1 1 1 1 1 1 1 6225 1 1 1 226.0695@1.2219149 1 1 1 1 1 1 1 6241 1 1 1 3768 1 1 1 6490 1 6444 1 1 1 1 1 1 1 1 6331 6612 1 11093 C4 H2 O4 - 1.1798255 37680 100587 67457 60094 38591 1 40646 34324 62663 28430 31672 1 1 1 57289 23711 1 49263 61244 29216 22423 34020 28599 26215 22540 18381 31048 13748 1 1 981.0184@1.1997573 23193 1 22298 19501 24758 22912 22856 24017 30139 29191 23258 24770 23923 21066 24850 24495 29452 24770 26533 4964 1 23014 22408 21807 1 23670 29719 21377 25311 20352 Glycolaldehyde 3851 1 1 1 3254 1 3973 4119 4828 3555 1 3778 4096 3993 4337 3681 13363 4919 4301 1 1 1 1 1 1 3808 4554 3838 7018 3626 202.064@1.165304 1 1 1 1 1 1 1 1 8754 1 1 1 1 1 32723 1 143046 57740 54936 1 1 1 1 1 1 1 41662 1 91722 1 201.0673@1.1657543 1 1 1 1 1 1 1 1 6898 1 1 1 6504 1 6007 1 32420 10467 10111 1 1 1 1 1 1 1 8815 1 17254 1 104.0469@1.2028189 1 1 1 1 1 1 1 1 226475 2458 1 1 25276 1 23209 1 495368 46473 37617 1 1 1 1 1 1 1 46228 1 141895 1 130.0426@1.1952003 1 1 1 1 1 1 1 1 10092 1 1 1 1 1 1 1 20131 1 1 1 1 1 1 1 1 1 1 1 6377 1 215.0835@1.1852863 1 1 1 1 1 1 1 1 28783 1 1 1 1 1 1 1 48572 1900 1 1 1 1 1 1 1 1 2385 1 10019 1 216.08@1.1845064 1 1 1 1 1 1 1 1 138313 1 1 1 1 1 6939 1 248219 8032 12696 1 1 1 1 1 1 1 16854 1 54272 1 925.0507@1.2008003 1 1 1 1 1 1 1 1 8123 1 1 1 1 1 1 1 8460 1 1 1 1 1 1 1 1 1 1 1 3933 1 230.0759@1.2014002 1 1 1 1 1 1 1 1 27631 1 1 1 1 1 1 1 28088 1 1 1 1 1 1 1 1 1 1 1 4947 1 981.0122@1.2492052 1 6954 1 1 1 1 1 1 1 1 1 4298 6392 1 7827 1 1 6003 7530 12293 24781 1 1 1 27040 1 1 4814 1 6404 979.9813@1.2413682 5509 7121 2332 1 10811 1 9834 12248 4426 9206 6017 3824 1 40777 37070 7831 1 1 1 5681 16779 1 14079 1 42826 19197 1 7366 1 14073 216.0689@1.3404975 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 74.0367@1.2114044 1 1 1 1 1 1 1 1 1 1 1 1 6169 1 1 1 10255 8071 7248 1 1 1 1 1 1 1 6036 1 5367 1 116.0401@1.2258114 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7283 1 1 8124 1 1 1 1 1 1 1 1 1 1 1 1 202.0553@1.2596449 1 1 1 1 1 1 1 1 1 3822 1 1 1 1 1 1706 1 1 1 1454 1 1 1 1 1 4482 1 1 1 1 116.0279@1.3155944 1 1 1 1 1 1 1 1 1 1 1 2949 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4622 1 1 116.0274@1.3417741 1 1 1 1 10233 3103 6562 10864 1 1 1 6240 1 1 1 13684 1 1 1 3191 1 1 5422 1 1 6278 1 6278 1 7855 alpha-hydroxyisobutyrate 20668 1 16959 1 8790 15462 40725 11809 1 17520 23773 4598 27970 15139 26250 7556 86479 30596 43890 1 14361 1 25957 1 1 10689 32300 8288 30842 5582 O-Desmethylnaproxen 6452 1 3739 1 1 3545 19956 1 1 1 8711 1 2527 1 1 1 43482 7934 11498 1 1 1 12588 1 1 1 7037 1 1 1 162.9935@1.7674906 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10925 1 806.9905@1.9144516 1 1 1 1 1 1 1 23703 1 1 1 1 24524 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Isoleucine 1 18337 1 1 1 1 1 1 3818 1 7355 1 1 4832 1 1 1 2582 1 2700 1 1 8337 1 8257 5995 1 1 1 1 216.0787@2.254141 1 1 1 1 1 1 1 1 1 1 3366 1 1 1 1 1 1 1 1 1 16402 21403 1 1 77224 7663 8958 1 1 1 189.0261@2.3131785 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C17 H4 O2 5315 10377 1 1 1 1 2174 1 4532 1 6384 1 1 1 1 1 1 1 1 1 6867 8867 1 1 1 1 1 1 7111 1 C14 H14 O S 1 1 1 1 1 1 1 1 13484 1 1 1 1 1 1 1 14556 1 1 1 5017 8820 6121 1 14742 1 1 1 18272 1 alpha-hydroxyisobutyrate - 2.2955024 18679 30356 1 1 11898 12918 15354 1 110362 15189 19258 1 1 6265 1 5584 134607 11822 9493 2253 26505 23297 17858 6360 157622 14834 8750 9572 36302 7776 O-Desmethylnaproxen - 2.3228056 10635 18006 4721 1 9367 5646 12725 1 1 6059 6052 1 1 7840 1 1 192590 9645 4700 1421 7457 6725 27994 4777 14260 1 1 1 35616 1 Leucine - 2.2892022 7760 16404 16947 1 29254 12607 10094 12014 1 3125 5608 16222 11961 14206 1 2550 1 1 1 1930 22822 14995 1763 13356 19306 14281 1 14904 1 1 146.0353@2.2887132 1 5688 1 1 1 1 1 1 6050 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 215.0835@2.2900062 1 1 1 1 1 1 1 1 19838 1 1 1 1 1 1 1 30550 1 1 1 1 1 1 1 24975 1 1 1 7145 1 131.0941@2.3249273 1 86323 1 1 1 1 1 1 7226 5142 16909 1 1 1 8784 11974 12182 13609 6688 5553 1 1 21881 1 1 1 10807 1 11402 6736 983.9945@2.3920655 1 39177 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 116.0461@2.7217243 1 10741 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5465 1 1 1 1 8049 1 7679 7988 1 4472 5056 5519 1 83.037@2.7916753 1 1 1 1 1 1 1 1 4101 1 1 1 1 1 1 1 1 1 1 1 14177 1 1 1 1 1 1 1 5768 1 162.9933@2.7921934 1 1 6997 1 1 1 1 1 14415 7368 1 1 1 1 1 1 3226 1 1 1 57875 8911 1 1 7864 8575 1 1 18780 1 981.015@2.8215775 15142 8348 15395 14761 3194 16244 14495 14747 15750 14465 11095 17232 16911 1 14973 1 18385 1 15028 4889 18664 1 16379 1 1 18350 9165 1 16244 1 183.0528@2.8189998 5184 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14777 1 1 1 1 15823 1 1 1 1 1 1 1 1 103.9557@3.0631742 1 1 1 1 1 5281 1 1 6232 1 1 1 7989 1 1 7692 7279 6284 7014 2081 6611 6020 2686 1 7549 1 4256 3341 1 6972 219.9394@3.0819712 1 1 1 1 1 1 1 1 1 5990 1 1 1 1 1 1 1 4135 1 1 1 3697 1 1 1 1 5707 1 1 5973 C3 H2 O2 - 3.1732159 30870 35104 1 1 1 1 1 1 1 1 26846 1 1 1 1 13259 1 12245 1 1 13594 1 14685 14965 1 1 1 1 8657 13883 867.0103@3.1681225 1 14059 1 11066 12266 12393 1 1 1 1 10367 1 8845 1 1 7499 1 1 1 7105 14641 1 1 10541 11954 1 1 10055 1 1 113.9927@3.158764 84293 87670 106883 1 1 1 63602 80694 42565 1 59744 1 1 1 1 54852 1 41160 25903 29713 1 44534 1 35217 40922 1 1 41939 1 1 256.0751@3.1644745 1 2943 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2122 2725 1898 3516 2331 4028 1 1 1 1 1 C7 H13 N3 O2 42768 94137 36794 49977 68467 52933 38007 41414 29343 31717 54948 53227 21187 47171 18411 27379 28434 23691 18246 40555 51641 55937 68404 40829 65544 42763 24719 27860 22844 33090 C12 H13 N5 O3 S 2311 11336 2750 3733 6301 3823 3889 3533 1 1 3593 3245 1 1 1 1 1 1 1 3038 5587 5059 6670 2817 7243 2827 1 1 1 1 2-amino-4'-hydroxy-Propiophenone 43931 103567 62540 43450 90600 61827 48024 41496 27800 31119 62950 59710 30779 51820 23214 37811 35025 41123 17858 32500 73587 55235 57122 46515 77399 35388 34159 34964 22719 47256 154.0716@3.1621468 1 5230 1 2828 4162 1 1 1 1 1 1 1 1 2570 1 1 1 1 1 2521 3535 3526 4255 2503 3486 1 1 1 1 1 C22 H7 N O 3232 12978 3791 3985 8957 5282 2975 3849 1 1 5365 4438 1 3633 1 1 2056 2187 1 3864 7272 4866 5938 3848 8904 3350 2708 1 1 4761 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid 4949 10302 7172 2958 13783 5573 6035 5075 1 1 13188 6825 1 10146 3789 8194 11194 5871 1 1668 18732 5686 4498 5208 9391 2801 4642 7958 4579 6223 981.0073@3.3924842 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2338 1 1 1 1 1 1 1 1 1 1 a-hydroxyisovalerate 4650 3399 1 1 3578 3264 1 1 1 1 2559 1 138556 1 16395 1 8926 1 4067 3393 1 4859 4208 3644 4523 3492 2401 2904 107656 1 204.0892@3.4806058 1 1 1 1 1 1 1 1 1 1 1 1 70298 1 47315 1 68702 70225 49809 87651 1 117211 1 1 1 1 64792 1 42964 1 88.0521@3.519098 1 2768 1 1 2696 2568 1 1 3067 1 2221 1 1 1 1 1 5196 1 1 1 2180 2598 3325 2515 2459 1 1 1 1 1 249.9665@3.472495 1 1 1 1 1 1 1 1 1 1 1 1 8792 1 4806 1 6661 6157 5227 4252 1 1 1 1 1 1 3948 1 1 1 Pyrocatechol 12348 11658 5948 3324 5525 7530 8049 8387 1 6442 1 9805 14276 21842 10215 5625 57641 17297 14125 4716 7722 4898 6340 5023 25101 5849 23131 6142 9038 1 Pyrocatechol sulfate 43057 37981 22121 8617 19500 25895 30133 29353 7474 23890 8841 37357 37468 74653 32980 21279 204757 56903 77180 7903 25420 18000 21768 18753 77697 21057 79221 20200 30622 36163 180.0641@3.5106328 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11944 9799 1 1 1 1 1 1 1 18512 1 1 1 242.0757@3.666921 1 1 1 1 1 1 1 1 1 1 1 1 6043 1 1 1 1 6236 1 1 5163 5084 1 1 1 5618 1 1 8331 1 NIMUSTINE 1 1 4686 1 1 1 4551 4817 3730 3731 1 1 3555 5163 1 4697 4324 5446 3847 1 1 4530 1 1 5420 1 2546 4612 3516 5537 C9 H2 N2 O5 S - 3.6342497 25651 33999 29947 23912 17218 16438 17623 19907 15199 15668 13767 18680 1781 11576 8122 6927 7293 1 6817 2097 4354 4104 5705 7111 3775 5202 1 7963 1 4296 C19 H22 N6 O6 1 10232 3401 1909 8637 1 3605 2878 1 1 3816 4582 1 4909 1 2842 1 1 1 1 8483 4090 3064 1 11260 5663 1705 2378 1 3236 Tryptophan 76715 270761 158103 114066 229895 109120 142063 143216 85116 91436 153167 168357 126105 182647 76356 121790 130038 134987 82155 2028 165370 1512 100669 95418 184456 165488 119725 123749 82377 118699 356.1332@3.6493778 1 1 1 1 1 1 1 1 1 1 1 1 2814 2136 1 1 2762 3161 1 1 2494 1 1 1 4168 3876 4561 1 2734 1 Indole 4563 13277 7687 6262 11278 5579 8134 7179 4881 4356 8083 7278 6493 9782 3641 6104 4993 7048 3538 4819 8478 5423 5627 5370 8980 7983 6359 6657 4081 6468 C11 H8 O2 3059 7931 4009 3569 6490 5237 5030 6523 5728 3799 7043 7317 11609 7312 6052 5103 9449 9617 7746 3166 5542 4528 1 3444 6793 5629 8614 5253 9128 4399 C12 H9 N O S 1 3624 1 1 4984 3566 4035 5204 4001 3365 5904 6050 11943 9481 7580 6890 12027 12626 9600 3902 5761 5978 1 5293 7315 7674 9395 6704 9367 5177 C11 H10 N2 O4 S 9880 22127 11440 10925 19217 15720 14797 19389 15229 11347 20306 19861 33785 22928 19234 16547 26890 30415 22182 10891 17372 15357 1 10740 18670 18724 25890 15912 26420 14427 C9 H18 N2 O8 1 9034 1 1912 7283 4123 3076 7096 4250 2531 10608 10041 20041 19325 6999 9909 18596 19333 10562 4359 16753 16171 1 4913 28132 21246 26371 9467 31723 11327 C15 H14 O S 1 1 1 1 1 1 1 1 1 1 1 2386 1 3298 1 1 5449 1 4849 1 3244 3128 1 1 4744 2884 8672 3054 4326 4977 332.1039@3.665348 1 1 1 1 1 1 1941 1 1 1 1 2102 1 1 1 1 1 1 1 1 1 3566 1 1 7861 1 5980 1 1 1 951.0679@3.6761947 1 3437 1 1 1 1 1 3377 1 1 4294 3799 7910 5823 4271 4087 7104 6964 5336 2455 4568 5042 1 2490 6060 5382 7748 3797 9632 3870 D-Glucose 26269 22005 4127 22131 16006 29932 31373 23864 1 8928 5160 27847 1 1 1 26714 1 27792 20777 50267 16937 28991 1 61728 63773 1 42434 28081 1 19697 3-Methyl-2-oxovaleric acid 31658 80531 35178 34213 55937 48415 42982 61150 53120 37045 74340 71001 118784 104248 69835 64063 117696 106211 85927 46888 73052 73552 1 47859 100486 82477 107938 65425 136276 60288 198.0502@3.6850967 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2818 3021 1 1 1 1 1 2980 1 3496 270.1062@3.6915386 1 1 1 1 1 1 1 1 1 1 1 1 12994 1 3827 1 19017 5675 4670 1 1 1 1 1 1 1 11290 1 14904 1 C11 H9 N O S 1 2369 1 1 1 1 1 1 1 1 3075 3911 9325 3790 1 2725 14783 5873 5135 1978 3438 1 1 2856 4553 3196 6053 2856 5885 1 Tetrahydrofuran 20014 4941 20109 25495 36486 31184 26414 22101 25048 16244 42940 59050 4504 45398 33527 31572 336807 67925 56476 31115 46232 22515 26466 30707 63120 39414 97749 31625 10377 25482 C18 H6 O2 2326 7845 2706 3184 5033 3894 3277 2731 3081 1 5303 7733 16540 5104 6048 3127 24841 7050 6530 1894 5371 1 2855 2517 7103 4436 9085 3370 10954 2849 OSTHOL 1 5620 1 1 2614 1947 1 1 1 1 3618 5867 16659 3513 1 1 43381 4920 3426 2373 3706 1 1 2012 6397 2992 8182 1 10075 1 983.9941@3.7741303 43529 43431 36201 47531 65532 49582 69521 61816 69533 62925 54814 44795 52843 82247 44538 71026 1 55589 71329 47296 44497 60509 27962 66736 47364 47610 39373 66491 36699 60723 979.9809@3.7300463 3824 1 1 1 1 6246 8518 1 1 1 8305 10055 6587 8388 10332 10446 1 1 1 9704 19272 10364 1 10218 12028 19663 17672 12551 20004 1 302.0071@3.7908878 1 1 1 1 1 1 1 1 1 5776 1 1 1 1 1 1 1 1 17244 1 21943 30637 1 1 1 12436 1 1 1 8420 258.9747@3.8314447 1 1 3066 1 1 1 1 1 1 1 3351 4525 1 2982 1 6445 4522 4288 1 4776 1 1 1 5332 1 1 1 6257 1 1 995.0026@3.8319087 1 4311 7249 1 1 1 1 1 1 1 6291 9485 5110 5611 6850 13936 10501 8826 1 11857 1 1 5547 11007 4639 7016 6924 13630 5705 1 C11 H6 N2 O5 S2 4657 9225 17799 4128 3670 4622 2748 3100 2737 1 9350 13455 5319 5628 5988 16069 11350 9397 1 10439 1 1 3458 11058 1 4932 4432 16348 3242 1 369.9774@3.8336833 1 1 2938 1 1 1 1 1 1 1 2077 5778 1 1 1 14292 4829 3325 1 6589 1 1 1 7568 1 1 1 14661 1 1 Phenol 8961 17806 30708 8141 9955 13870 8976 10800 7414 8122 27923 43003 23205 24698 27176 66233 53695 41760 15925 46055 13738 5919 20599 47983 20479 30381 30689 67435 25336 7832 4-Hydroxybenzenesulfonic acid 33450 68960 123492 31396 37753 50444 33618 42326 29490 31179 109388 173486 90479 100220 111277 285357 221761 168798 59184 191893 51475 23212 83928 195632 84151 118705 119182 285259 102117 33283 80.9646@3.8708596 1 3405 4904 1 1 2901 1 3296 1 1 4173 6262 1 3931 4596 10293 7904 6722 5536 4576 1 2782 3359 7363 1 4497 4385 10489 3508 1 326.0426@3.863272 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2993 5040 3103 1 1 1 1 1 1 1 1 1 3660 2922 1 102.0675@3.8712308 1 2614 1 1 1 1 1 1 1 1 1 2592 4320 3063 1 1 4658 4013 1 1 1 2234 1 1 3410 1 1 2293 4253 1 444.1057@3.8803015 1 1 1 1 1 1 1 1 1 1 1 1 2433 2492 1 1 2494 1964 1 1 1 1 1 1 1 1 1 1 1 1 3-Methyl-2-oxovaleric acid - 3.878426 54097 94023 42543 49397 7954 59277 59864 73293 59816 56095 88783 101759 166490 135367 90272 95822 173339 149622 119075 55360 81038 90061 1 54356 145862 89812 121873 93638 176456 69361 951.0664@3.8828168 1 2925 1 1 1 1 1 1 1 1 3764 3930 7476 5683 3444 3581 7120 5791 4906 1 3506 4189 1 1 6227 3689 5742 3389 7876 3026 C18 H18 O S 2502 6459 1760 1 4004 3047 3439 5063 3288 3494 6768 7701 14308 12968 5605 7253 14515 12339 10031 2786 9207 11080 1 3106 16894 9231 11846 7123 19439 6938 C13 H10 S 1 3147 1 1 1 1 1 1 1 1 3419 3940 4448 3996 4608 3665 5146 5317 1 1 3941 4565 1 1 4553 4585 6177 3396 6693 4559 C11 H10 N2 O4 S - 3.8859627 9188 12316 6743 8270 10280 8586 9624 10651 10616 8862 10664 11183 13926 10482 10189 8207 12185 10857 12182 4899 8019 8827 1 5730 7992 7199 8919 8265 1 7368 C4 H13 N3 O3 S2 1 2805 1 1 3484 3037 3135 3719 3664 3354 3953 3777 7777 5872 5796 4215 7243 6909 7929 3157 4130 4048 1 3247 4973 3580 5084 4362 5985 3714 979.9804@3.8587174 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16087 10984 1 1 1 1 30217 1 1 20406 1 1 1 1 1 204.0084@4.0481887 2356 2155 1 1 1 2824 1 1 1 1 1 3136 1 2328 1 1 13646 5544 3323 2704 1 1 1 2551 6869 1 6630 2427 1 2586 130.0622@4.0590444 1 1 5623 1 3113 1 1 3283 1 1 1 1 5090 4674 6567 1 10055 1 5613 2588 1 1 1 3739 3162 3099 1 1 3938 3581 187.0627@4.073294 3240 1 2734 2741 1 2008 1 1 6374 1 1 4041 1 1 1 1 18955 1 1 1 1 1 5462 1 1 1 1 1 1 1 143.0729@4.0729227 2391 1 1 1 1 1 1 1 3470 1 1 2574 1 1 1 1 12988 1 1 1 1 1 3424 1 1 1 1 1 1 1 246.1356@4.0733676 1 1 1 1 1 1 1 1 3254 1 1 1 1 1 1 1 12036 1 1 1 1 1 2565 1 1 1 1 1 1 1 340.1601@4.082827 3174 5697 2368 2180 2241 1 1 2509 1 1 1 2071 1 1 1 1 4081 1 1 1 1 1 1 1 1 1 1 1 1 1 C13 H24 N2 O4 7249 14918 7143 7034 10482 9186 9809 9104 7281 8372 9066 9552 11559 9974 11054 7698 17434 14191 13348 7096 10617 10252 10190 6764 11382 8375 16065 8046 13540 6779 262.1433@4.0767665 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1921 1 1 1 1 1 1 1 Indoxylsulfuric acid 4181 59574 39791 7951 10673 47425 4696 55718 10898 25474 32827 32454 55218 47363 68818 57540 40671 94381 88874 62898 25988 50358 46744 63798 24770 52605 88942 58938 21217 38761 146.0691@4.3184805 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2940 1 1 1 2292 2876 1 1 1 3602 1 1 1 N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine 9406 12682 20019 5640 8319 18898 1 11687 12820 8035 8530 13811 7626 16968 14112 13223 12155 25700 27201 12186 13704 17632 26582 13297 11490 5431 27905 13444 1 4588 315.0309@4.33132 4537 7170 1 1 1 1 2622 1 1 2587 1 1 1 4240 2963 1 8767 10076 1 1 1 1 1 1 9179 1 8581 1 1 3277 264.0345@4.3315177 1 1 1 1 1 1 1 1 1 1 1 1 1 3639 1 1 8286 8449 1 1 1 1 1 1 5645 1 6132 1 1 2572 247.0446@4.331561 1 1 1 1 1 1 1 1 1 1 1 1 1 2656 1 1 4848 5318 1 1 1 1 1 1 5451 1 6792 1 1 3341 232.0031@4.3297195 1 1 1 1 1 1 4234 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Hippuric acid 26858 40097 10625 7787 15170 9771 14936 7240 5066 14324 4844 5448 11697 31893 24604 9694 71059 81088 9193 11557 14759 3219 14526 11759 74804 7856 68721 9338 5763 25892 135.0675@4.332362 4033 6722 1 1 2648 1 2447 1 1 2272 1 1 1 4885 3517 1 11417 12433 1 1 1 1 2398 1 11863 1 10590 1 1 3909 Pyrocatechol - 4.3859496 2783 1 1 1 1 1 1 4275 3111 1 1 3067 7844 11471 1 1 3619 10223 4353 1772 1 1 1 3082 3866 4926 6324 1 6370 1 2,3-Dihydroxybenzoic acid 14004 12356 9515 6561 8000 9378 6372 27401 19758 13791 6854 19892 49602 71266 6406 9555 22022 56664 27646 18798 9358 15785 1 20453 18882 29714 37757 11320 40537 8032 231.0192@4.4116626 6815 2377 1 1 3126 10862 1 4120 1 2214 1 1 1 1 1 1 5293 1 8556 1 9422 1 1 1 4199 1 1 1 1 1 174.0887@4.415905 2015 1 1 1 1 1 2665 1 8150 1 2267 1 1 1 1 1 35175 3638 1 1 2086 3771 1 1 8424 1 1 1 3015 1 116.0463@4.4154387 2278 1 1 1 1 1 3220 1 7428 1 1 1 1 1 1 1 30118 3906 1 1 2803 3814 2255 1 7258 1 1 1 3040 1 132.0781@4.470132 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3360 1 1 1 1 1 2179 1 2201 1 1 1 3056 1 C7 H8 O5 S 12277 7644 11098 5098 4073 13724 19202 18167 3202 4419 3394 10053 9405 7348 6440 18117 93167 27570 41726 8831 12540 17247 16555 9176 5424 7871 14938 17589 3932 13494 Guaiacol 2276 1 1 1 1 1 3416 2784 1 1 1 1 1 1 1 3090 16054 4703 6734 1 1 3278 2847 1 4747 1 1 2698 1 1 Parahydroxyphenylacetic acid 10115 4211 1 1 1 4195 2585 1 6525 3473 1 6375 1 1 1 1 1 1 30670 6097 1 2694 1 5840 1 1 1 1 1 4241 C9 H12 O S3 28153 13719 1 1 4939 12840 6501 4762 19459 10224 1 20905 3558 1 2814 5315 1 4207 94109 18054 1 7574 1 18961 1 4862 7780 5954 1 14964 132.0778@4.7310295 1 3768 2711 1 1 1 1 1 1 1 3685 3967 1 3849 3411 2608 1 4836 3195 1 4069 1 1 1 4074 4031 6513 1 1 1 C7 H6 O2 3958 10305 7197 5262 10458 6052 6632 5046 6234 5729 6025 5912 12371 8201 6781 5628 9719 12305 7558 4969 9734 7561 8433 5468 9685 4840 15334 4892 14339 7530 C13 H7 N O2 S2 8067 8724 3049 8425 8934 3185 1 4222 10556 1 10259 3789 11996 10917 7884 12625 11105 4045 3908 8303 2587 1 7336 1 5842 1 3155 11486 1 1 323.9875@4.770662 1 1 1 1 25505 11327 1 12279 1 1 1 28981 22742 1 1 1 22411 8931 7730 5835 1 1 1 1 1 1 6679 1 5251 1 107.049@4.7838984 1 1 1 1 1 3329 1 2873 1 1 1 1 1 1 1 1 1 4223 4812 1 1 1 2754 1 1 1 3192 1 1 1 308.056@4.7851505 1 1 1 1 1 3421 1 3838 1 1 1 2679 1 1 1 1 2426 5193 4792 3246 2598 2799 3382 2333 1 1 4678 1 1 1 449.1158@4.7778845 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2126 3481 1 1 1 1 1 1 1 1 1 1 1 505.1777@4.778218 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1983 2909 1 1 1 1 1 1 1 1 1 1 1 315.8825@4.7781277 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1760 1 1 1 1 1 1 1 1 1 1 1 1 80.9645@4.78658 15995 17158 28863 11551 13218 41442 1 36614 18504 16046 17045 29800 19682 20168 9071 21055 28232 51802 58689 24004 28152 27867 34187 24647 10163 7504 43619 22588 6113 16183 Benzyl alcohol 50680 53787 79633 40304 41662 123924 2902 115640 72275 48954 52929 91692 60566 65112 29886 66740 87789 165402 185210 70927 89288 88488 100130 73754 33134 23582 132691 67564 20070 53425 260.9469@4.777884 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1792 2988 1 1 1 1 1 1 1 1 1 1 1 188.8675@4.7796702 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3040 4137 1 1 1 1 1 1 1 1 1 1 1 340.9045@4.779218 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2942 6355 1 1 1 1 1 1 1 1 1 1 1 C7 H8 O4 S 395168 417363 692919 298739 325226 1018725 22463 908909 571361 385312 426935 751199 469907 516466 227791 538819 708832 1355486 1546384 611529 706813 718943 837867 622596 255734 180493 1108663 551260 146817 413407 C11 H14 N2 O10 S2 20659 22520 48305 14145 15972 76350 1 69598 36610 20270 23739 52888 27230 31909 7545 33965 48401 95062 99036 36154 52668 53797 64825 41676 12491 6369 86964 33823 4086 23935 233.9294@4.77892 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3494 10967 1 1 1 1 1 1 1 1 1 1 1 313.8854@4.779218 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2770 9074 1 1 1 1 1 1 1 1 1 1 1 C12 H8 N2 O5 S2 39597 37379 46221 31195 1 18463 1 19508 32747 24442 26714 2176 1 22617 11098 21959 1 8674 7887 14709 18162 18791 18570 21967 10010 6442 8393 22174 1 14181 C13 H7 N O2 S2 - 4.799165 1 1 5802 1 1 5064 1 5844 1 9192 1 7074 1 1 1 1 1 4689 6575 3617 4958 7345 1 12164 1 4780 2923 1 4325 7492 C15 H2 O3 6254 6437 7353 5206 4095 2025 1 2155 5398 4510 4615 6003 4320 3996 1 3947 4653 3233 3236 1762 3635 1 1 3950 1 1 3228 3714 1 1 C14 H8 N4 O8 S2 5633 6729 9424 3584 6162 18331 1 15831 8286 6810 7666 13516 12546 9798 4691 8963 17820 29543 33442 8328 12689 10836 13509 8777 4084 3033 24698 8130 3177 5655 DL-3-hydroxy caproic acid 1 1 1 2747 2814 1 1 1 1 1 1 4573 4873 1 3905 1 1 5113 3014 1 4190 1 1 1 4338 3491 4747 2567 5921 1 214.1085@4.8394685 1 1 1 1 2260 1 1 1 1 1 1 1 1 1 1 1 2032 1 1 1 1 1 1 1 1 1 1 1 1 1 104.9831@4.8299627 1 1 1 1 1 1 1 1 1 1 1 1 2581 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C8 H14 N2 O2 4232 8773 4380 3422 7786 6644 5284 5718 4080 4366 3341 4998 7525 3904 5235 4317 6881 8957 7420 1 5145 5048 4636 1 4855 4375 6592 4305 6961 1459 921.8892@4.841674 1 6731 1 1 3156 4177 1 2432 1 1 1 1 3026 1 1635 1 7042 6422 5435 1 2777 1 1 1 1814 1 6485 1 1798 1 C28 H2 N2 O20 1 7367 1 1 4917 5310 2018 3068 1 1 1842 2361 3963 2607 3032 1 8387 7945 7389 1 3106 1960 1 1 2555 1 7458 1 2996 1 170.1528@4.8420925 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C6 H2 N2 O7 116073 193366 120114 103057 185483 178340 147331 151656 121406 131598 140521 146734 190239 163500 174523 130028 242799 228957 223473 105138 166225 154816 158758 111319 164648 134038 238419 132974 183747 96540 C10 H10 N2 O11 17449 30193 18797 16298 28690 28667 24833 25936 20257 21652 23084 23610 31352 27111 29797 22749 38430 38501 37080 19454 29396 26089 26327 18565 28562 24639 39356 22870 31209 16798 C5 H2 N2 O5 267062 469150 264944 226385 428147 407724 340202 349110 267451 295441 316489 324091 430729 368712 412040 290467 542077 494058 477675 231835 365703 318964 341852 232375 368489 293436 484699 289392 393356 196691 C17 H6 O13 S 50747 110780 50128 39602 103058 90082 76304 73451 51301 59358 67524 69567 102141 83138 95135 58031 134857 111796 107440 37861 79638 69044 64005 42184 83506 57393 109938 55986 89404 29847 C12 H4 N2 O S2 5401 11749 4687 3880 10217 7434 8032 7291 5305 5379 6988 7390 9710 7450 8641 5216 11728 11409 10118 3546 8028 7585 6891 4003 8268 6087 10439 5802 8500 2807 C10 H6 O12 S 41145 52752 39880 23179 38927 35760 33807 31136 27802 29074 28887 29040 25851 24164 25127 19815 26600 21460 22532 14914 15872 15453 14168 15512 16648 15447 16934 19420 15162 10727 C7 H10 Cl N3 O2 S3 7781 9434 7129 7180 10552 9764 10538 9737 9486 9463 10379 9151 12602 11338 12598 10068 12487 11462 10428 8755 6866 3909 6237 9162 7896 7908 7291 10919 8919 5715 104.9831@4.864593 1 1 1 1 1 1 1 1 1 4371 1 7702 1 1 1 3480 11661 8142 5677 4445 1 1 1 1 5521 4318 1 1 1 3514 188.0143@4.893893 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3431 1 1 1 1 1 1 1 1 1 9516 104.9833@4.999616 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2398 1 1 1 1 1 1 1 1 1 1 1 1 1 3-Methylpimelic acid 3721 3821 3007 1 3952 3635 3360 3540 3645 3423 3667 3462 1 3345 1 3783 4461 4373 4185 3228 1 1 3195 3716 3149 1 1 1 1 1 C20 H41 N11 O5 16587 35133 16999 16574 28387 26449 27532 26323 21519 24348 27339 27898 37989 32923 36980 26102 52993 46959 43874 22779 23204 23580 23184 25047 27152 21687 32930 25906 29201 15290 C20 H41 Cl N10 O2 17541 39230 17030 15430 29096 26355 26022 25007 18510 22696 27321 25533 34349 30618 34141 22738 47601 39138 40089 20787 32575 33305 32017 21564 37423 30402 49941 21057 41823 21301 C21 H42 N10 O4 6034 13290 6050 6068 10164 8989 9373 9311 7624 8636 9849 9860 13467 11879 12649 8724 18904 16676 15682 7114 14097 14274 14832 8054 15993 13073 21833 9381 18424 9837 572.3754@5.1031685 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2554 1 1 1 1 1 1 1 1 1 1 1 1 1 C22 H50 N2 O14 16063 32408 15253 13713 17308 15599 15118 14159 11754 12941 13782 13425 14747 12214 13138 8576 20524 14711 13203 6872 9037 8734 9697 7118 10873 7722 12352 8367 10331 5882 C28 H49 N O3 S2 3997 7976 3690 3352 5605 5164 4917 4953 3794 4447 5437 5468 6200 7289 8974 5579 12366 10392 9254 5282 7720 7030 7150 5300 8092 6359 12003 5596 9684 4758 104.9833@5.1676245 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4452 1 1 1 1 1 1 1 1 1 1 1 1 1 386.174@5.203162 1 1 1 1 12091 2889 10997 1 1 1 1 1 18780 5172 1 1 6351 3254 1 1 2167 1 1 1 7026 1331 1 1 1 5078 227.0239@5.2083745 4232 1 1 1 1 5558 1 3266 1 1 1 1 1 1 1 1 2560 1 1 1 4538 1 1 1 2704 1 1 1 1 1 C8 H18 O3 S 6850 6876 6367 7120 5730 6240 6944 6603 6759 6751 6416 7213 7045 7070 7457 5977 7355 7129 5683 6584 2953 2887 3193 6611 3559 3162 1 6246 3066 3473 386.1741@5.242835 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5504 1 1 1 1 1 1 1 8833 1 4391 1 3878 1 5-Methoxyindoleacetate 3859 7869 3299 3904 5933 4713 3240 5813 1 1 3737 6171 9569 3958 4437 3739 10090 12381 5756 4367 3327 3081 3917 4772 7584 3934 9216 4562 7809 2928 C16 H16 O S 1 6813 2400 2768 1 1 1 1 37712 7867 8798 25274 6282 9394 18254 1 1 1 1 3073 1 8999 7309 2864 7005 2603 5862 1 9661 1 3-Methyl-2-oxovaleric acid - 5.345492 6657 4362 1 1 4538 1 5237 3509 15113 3512 5769 1 3159 4570 2806 1 52310 8018 3903 1 6238 7198 3940 3045 14102 5340 4193 1 10611 1 3-Methylsuberic acid 5579 4320 1 2765 4472 1 4397 2964 16579 3797 5657 1 4382 5509 3570 1 64204 9313 4912 1 6688 6371 4184 1 16960 4070 5614 1 11289 2218 C8 H8 O4 S 13701 11186 34200 2803 1 39051 1 6034 12034 3803 3158 28607 32880 12029 26074 4069 14814 12715 5827 2980 15292 1 6604 3902 39947 29099 7553 4370 5553 8701 C5 H11 N O3 S4 6063 5957 5762 6830 7843 7942 8165 7745 7396 7341 7852 8410 9507 9462 8981 10648 8902 10983 9598 4531 4388 4484 4810 8557 5010 4632 1 11703 5510 4657 223.0083@5.434691 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5687 1 1 1 1 1 1 1 1 1 6622 1 1 1 m-Salicylic acid 12071 9877 2970 1 1 2582 15344 3265 7348 1 1 1 9094 4369 1 1 96864 8857 6436 3116 1 3036 1 3076 3272 1 135528 1 1 2533 274.0054@5.4368906 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7170 1 1 1 1 1 1 1 1 1 9478 1 1 1 298.0448@5.43509 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9149 1 1 1 1 1 1 1 1 1 29109 1 1 1 Phenol - 5.4432707 9293 8456 1 1 1 1 10228 1 6490 1 1 1 6280 3092 1 5799 58558 6572 4463 1 1 3827 1 1 1 1 77203 6237 1 1 198.0885@5.46246 1 1 1 1 1 1 1423 1 1 1 1 1 1 4161 1 1 6188 1 1 3761 2673 1 1 3184 3707 1 1 1 2204 1 246.0189@5.4994864 1 1 1 1 1 1 1 2317 1 1 1 2489 1 2904 1 1 5762 43595 1 1 1 5801 1 1 1 1 1 1 1 1 D-Phenyllactic acid 1 3187 1 1 1 1 3031 1 1 1 1 7351 4448 1 1 1 19333 9351 20985 1 1 1 1 1 1 1 4387 1 4136 1 ISOPIMPINELLIN 2727 2163 16559 1 45130 15356 6463 98287 12716 1 36346 7555 77529 1 6294 17713 11143 6883 1 3519 44526 1 1 4005 37110 29809 18814 19106 28106 25842 3-Methylsuberic acid - 5.7497506 11378 13301 13120 11605 13307 14116 12691 11764 11572 11777 12661 11436 12607 12141 13084 11994 13945 13733 12718 9881 7035 8148 1 10980 9096 7118 8611 11037 8709 7583 Isoquinoline N-oxide 10354 22569 22098 16233 30400 9704 25544 20117 20036 26823 15664 21769 46619 38702 32199 15322 36893 41565 26800 14013 12551 27424 22626 13650 39208 13844 46134 15692 58296 20483 388.1894@5.8344927 1 1 1 1 1 1 1 1 1 1 1 1 2536 7051 1 1 3063 3469 1 1 1 1 1 1 3880 1 3895 1 1 1 227.0235@5.7864523 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 188.1033@5.771716 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10693 1 1 1 1 1 1 1 244.0396@5.8764715 1 1 1 1 1 1 1 6479 1 1 1 1 1 1 1 1 1 1 1 1 3254 1 1 1 5058 1 2903 1 2382 1 122.0398@5.880691 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3081 4506 3864 1 1 1 1 1 2260 1 3339 1 3060 1 212.0316@5.880343 1 1 7099 1 1 3231 1 4196 1 1 16539 1 3696 4421 1 1 5692 12479 1 1 1 1 1 1 5086 1 6974 1 1 1 19-hydroxy-17-oxoandrost-5-en-3-beta-yl sulfate 3761 8791 6078 6168 43453 9901 39802 6110 1 1 1 5049 29680 8853 10892 10558 24217 12382 2986 1 14732 1 1 1 32364 9795 15953 10612 24904 18104 214.0287@5.9617105 3941 20705 1 1 1 1 1 1 1 5299 1 3757 3708 11977 9160 1 1 1 1 1 4797 1 1 1 7238 15451 16694 1 1 2886 496.2283@5.9555573 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6014 1 1 1 1 1 1 1 3944 1 1 1 3-Methylindole 1 3079 2111 1 1 3198 1 3101 1 1 1 3002 5248 5576 4830 1 5086 3604 7116 1 1 1 4325 1 10126 1 5849 1 1 1 175.0617@5.966932 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3725 1 1 1 1 1 225.069@6.0461717 1 9714 1 1 4465 1 1 1 1 1 1 2191 6214 3583 1 1 41928 1 1 1 18798 1 1 1 9351 1 1 1 1 1 685.5677@6.0010457 1 1 1 1 1 1 1 1 1 1 1 12336 1 14315 1 1 44169 1 7961 1 11538 1 1 1 7335 1 13391 1 1 1 80.9638@6.106 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 350.0029@6.1086955 1 1 1 1 1 1 1 1 1 1 1 1 1 2565 1 1 1 1 1 1 2214 1 1 1 1 1 1 1 1 1 C9 H10 O4 S 5539 4602 3218 18730 5864 1 11189 8426 4534 3541 1 19433 16074 51274 4561 6585 14560 14638 8128 5246 55191 5027 4362 5836 23472 16579 5891 6819 17113 1 134.0725@6.0990324 1 2367 1 3456 1 1 1 1 1 1 1 3627 2519 9208 1 1 1 1 1 1 9006 1 1 1 3432 2687 1 1 1 1 299.0071@6.109154 1 1 1 1 1 1 1 1 1 1 1 1 1 2131 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 158.0933@6.1421323 1 3753 1 1 1 1 1 3296 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3010 1 2753 1 3362 1 6-Hydroxynicotinic acid 5489 7815 5208 4756 8575 7968 6867 7069 5372 6927 6684 6647 10016 8366 8579 5968 11812 11011 11410 4943 8753 7544 9162 5564 9358 7099 14301 5862 10836 5094 699.5833@6.185071 1 1 1 1 1 1 1 5951 1 1 1 1 1 1 1 1 1 11970 1 1 1 1 1 1 1 3443 1 1 1 1 308.034@6.2435355 1 1 1 1 1 1 1 3234 1 1 1 1 5263 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 699.5833@6.2457666 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22886 1 1 1 1 1 1 1 1 1 27243 15093 1 1 1 1 260.0344@6.282245 2774 1 1 1 1 5570 1 1 4223 1 1 1 1 1 1 1 1 1 16756 2926 1 1 1 2486 1 1 1 1 1 1 699.5816@6.3252473 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3880 1 1 1 1 1 1 1 1 1 1 1 1 228.0447@6.3480124 1 1 1 1 1 1 2887 1 2842 1 1 1 1 1 3393 1 1 1 19811 1 1 1 1 1 1 1 1 1 1 6486 5beta-Androstan-3alpha-ol-17-one sulfate 2751 5625 2828 1 5579 7489 1 7909 2908 1 10155 11155 12826 13739 19669 5651 19091 12884 7133 4027 12483 1 1 4328 33695 6840 16610 5970 24449 6033 172.1089@6.41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Met His Lys 1 10678 3473 1 8090 14008 4507 22698 1 1 13899 5815 12862 19086 16901 7801 12105 15691 7252 3249 13009 1 1 3061 18670 16102 18444 7947 19363 9612 279.9214@6.423472 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 202.1194@6.4500494 1 2519 2930 1 1 3652 1 1 4160 1 1 1 3182 1 1 1 3658 3782 2641 1 3817 1 2803 1 3820 1 1 1 2470 1 3R-hydroxy-octanoic acid 1 3280 7542 1 1 4277 1 2726 3650 1 1 1 1 1 2761 2479 4414 3553 3624 1 3915 1 7805 1 3018 1 3981 2910 5059 1 214.1192@6.5599694 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2316 1 1 1 1 1 1 1 1 1 1 1 1 1 C10 H14 O4 S 1 1 1 3887 1 1 3372 4889 6635 1 1 5273 9528 5993 8282 69351 12366 30695 3649 25231 5156 7440 6036 26467 5211 1 4681 72158 9277 5921 280.0204@6.586 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2,4-DINITROPHENOL 1 3463 1 1 3258 3392 1 1 2418 1 3162 2320 3542 3212 3213 1 4510 4404 3769 1 3165 1 1 1 4407 2525 4268 1 4142 1 Phe Arg Ser 1 45151 12056 14442 23740 20910 25735 17974 7630 26815 23086 29231 23822 19492 38456 20631 8888 33842 41838 13729 33277 35274 11773 13789 22801 16133 36009 21758 41976 16247 C29 H38 O4 S 1 11746 4185 5623 8680 7892 10358 7356 3164 9257 8856 10413 10172 7709 13947 8779 3892 14266 16007 7042 8269 9025 3144 6332 5965 4497 9156 8815 11205 4216 C19 H33 Cl2 N3 O3 1 7331 1 4231 3369 3444 4274 1 1 3960 3802 4362 3659 8110 6813 4778 1 6368 6593 3220 5665 7341 1 4889 7611 3588 6414 4243 8131 3585 Leu Tyr Met 1 11090 4424 4909 9016 8572 8822 7075 3470 9791 8463 10798 9757 8576 14341 8606 3763 13976 15176 6235 9243 10162 4082 6562 6883 4687 9657 9706 11674 5269 C20 H32 N2 O11 1 104574 33540 38084 47540 42872 43104 35875 16461 53684 37541 44275 29251 30007 40804 26420 11740 37190 44248 16851 29928 31620 12216 15245 22758 14762 29822 27332 37043 14733 398.1868@6.6849184 1 7616 1 1 5390 1 1 1 1 1 3634 1 1 1 1 1 1 1 1 1 5401 1 1 1 5140 1 1 1 7575 1 Phensuximide 1 4901 2379 2743 3588 2670 1 1 1 9325 1 1 1 5814 1 4588 1 1 3736 1 1 1 1 1 1 1 2708 4620 4599 1 C17 H22 N12 O5 1 14136 6725 10006 14780 8688 9400 12445 6594 6049 6328 7151 11447 12779 8703 5508 6306 13945 10142 4216 4606 5268 3891 4432 7571 5583 11280 5801 7061 1 419.174@6.7157063 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 423.1866@6.7140956 1 1 1 1 3295 1 1 2615 1 1 1 1 4974 1 3386 1 1 6340 4778 1 1 1 1 1 1 1 4308 1 1 1 Ile Trp Tyr 1 2755 1 1 4226 1 3185 4140 1 1 1 1 6002 5473 5067 1 2733 7936 5583 1 1 1 1 1 3780 3089 6124 1 3190 1 Thr Met Arg 1 3502 1 1 4185 2272 2942 4098 1 1 1 2525 5534 5390 4364 1 2319 7371 5439 1 2947 3155 1 1 5091 4144 7641 1 4451 1 150.0669@6.8539286 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3541 1 1 1 212.1039@6.945718 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 758.3097@6.997226 1 1 1 1 1 1 1 2633 1 1 1 1 1 3970 2860 1 6562 2733 1 1 1 1 1 1 17067 1 5281 1 7031 1 70.0031@6.997009 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11037 1 1 1 7736 1 17a-Ethynylestradiol 16-glucuronide 3385 12169 5474 4873 9146 15397 4515 13560 6152 1 10944 10581 10825 18735 18283 5177 30655 17055 7785 5175 15025 1 4034 4728 69870 10626 25706 5275 30951 7242 368.3925@6.9960976 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2334 1 480.1761@6.9985995 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3816 1 1 1 3678 1 1 1 8904 1 3666 1 5071 1 Testosterone sulfate 77005 243638 124076 111916 183348 277466 88541 254818 113131 31936 200306 185929 195694 317710 296490 92981 455812 274053 138048 81131 252504 31719 76052 85412 751829 196568 389649 95315 448883 133584 113.9924@6.9978676 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 26349 1 1 1 1 1 C21 H23 N7 O S2 4202 9892 6350 5914 9126 13976 5502 13240 7251 1 9626 10744 11550 16901 16225 6601 19572 15353 8966 4037 12331 1 3699 6070 22556 10051 2671 6819 16368 7699 97.9671@6.998868 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2958 1 1 1 1 1 1 1 6419 1 3378 1 3551 1 C22 H24 N6 S2 4211 11264 6706 6070 10351 14358 5617 13876 7519 1 11821 11822 12932 17398 17490 6900 20885 15772 9194 5730 19280 2346 6664 6428 36118 16253 24904 6218 27164 11446 741.1209@6.998 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C24 H28 N2 O6 S2 8378 19740 11527 11036 13492 19437 6911 16136 8836 2424 12873 11702 9945 14313 14181 5465 17330 11303 6321 4041 10839 1 3551 4309 23978 8002 14250 5116 15418 6438 C5 H9 Cl3 O S 1 8929 3200 3383 5011 6575 3764 4199 1 1 6824 4068 7361 18363 3616 4878 5705 7179 7215 1 7178 5640 1 1 5661 5143 9299 5574 9680 5070 3R-hydroxy-octanoic acid - 7.0250587 2839 5451 2625 2678 3012 4075 1 4034 2657 1 3804 3121 3712 2989 3934 1 3525 4303 2988 2792 2763 1 1 1 2762 2983 3781 1 4777 1 438.0601@7.0390205 1 1 1 1 1 1 1 1 1 1 10326 1 1 20959 1 1 17710 1 12834 1 1 1 1 1 1 1 1 1 1 1 334.2122@7.0639467 1 1 1 1 5831 1 1 1 1 1 1 1 1 1 5496 1 11912 6433 7537 1 1 1 1 1 5239 1 5787 1 1 1 552.3078@7.09 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 956.9747@7.097 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 245.9143@7.104351 7514 83401 21521 70678 35903 29901 7843 7633 6876 37984 20895 39891 34399 63821 41483 21851 67901 76385 33604 26147 24551 21029 32311 26541 59253 19764 41739 22768 72197 28522 216.1349@7.123157 2300 1 1 1 3085 2788 1 2671 2470 1 1 1 2462 2479 1 1 2514 1 1 1 1 1 1 1 1 1 1 2387 1 1 983.9945@7.0597067 1 34063 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27661 1 1 1 1 1 455.1561@7.161084 1 1 1 1 1 1 1 1 1 1 1 1 1 3854 1 1 8070 3243 1 1 1 1 1 1 3669 1 1 1 1 1 438.1659@7.1774774 1 1 1 1 1 1 1 1 1 1 1 1 1 4593 1 1 9562 3562 4290 1 1 1 1 1 6006 1 4713 1 1 1 5beta-Androstan-3alpha-ol-17-one sulfate - 7.1633453 13573 21927 9186 6822 4234 41660 1 40789 11911 1 13259 9432 25619 63738 22883 3913 159048 55671 25465 14376 25170 3786 11655 14398 64802 23378 54437 4233 33605 6956 Pregnanolone sulfate 2743 20880 7313 5917 26922 30600 10247 54265 8060 3604 51281 12800 24976 40773 40393 11060 22922 32444 16674 7463 26412 1 4406 7793 68541 34661 44767 11825 38115 16524 466.1974@7.1917205 1 1 1 1 1 1 1 3312 1 1 3515 1 1 1 1 1 1 1 1 1 1 1 1 1 5330 3305 3863 1 3546 1 518.2532@7.190611 1 1 1 1 1 3336 1 5472 1 1 5443 1 1 4439 4592 1 1 2996 1 1 1 1 1 1 7837 3690 4815 1 4027 1 483.1877@7.190521 1 1 1 1 1 1 1 1 1 1 3228 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 534.1851@7.19169 1 1 1 1 1 1 1 4142 1 1 4040 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 267.8944@7.232931 1 3690 1 1 1 1 1 1 1 1 1 1 3121 1 1 1 1 5765 3713 1 1 1 1 1 1 1 1 1 1 1 265.8973@7.2326536 1 2362 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4561 3033 1 1 1 1 1 1 1 2526 1 1 1 332.1811@7.2490735 1 1 1 1 1 1 1 1 1 1 1 1 1 3167 1 2620 2443 10301 13569 1 1 1 1 1 1 1 1 1 1 1 153.0416@7.273 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 983.9943@7.274096 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20754 1 1 1 1 1 625.3445@7.329291 6471 1 1 4750 1 6767 1 1 1 8530 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C13 H25 N O3 9257 11087 6821 7347 9423 4543 5557 8814 5677 5519 4767 6538 7951 7406 9908 3122 7576 7598 6071 2904 3092 2922 4956 2802 3046 3213 3457 3066 5431 2393 400.2258@7.3526983 1 1 7588 1 18196 5178 5487 10362 9298 1 3109 1 1 1 1 1 1 1 1 1 10450 1 1 1 2999 1 1 1 1 1 490.2221@7.355941 1 3173 1 1 1 7032 1 6359 1 1 1 1 2803 11285 1 1 10641 6140 5297 1 4465 1 1 2638 10065 3610 11245 1 5034 1 228.1351@7.355509 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5beta-Androstan-3alpha-ol-17-one sulfate - 7.3562913 26559 62904 26716 20396 7281 118183 5158 101815 33740 1 47702 37523 50180 165962 45098 9188 139464 98934 80812 41857 79655 8097 27393 48619 142267 59313 160740 8774 85340 18237 1-[[2-(2,3-dihydro-2-oxo-1H-indol-4-yl)ethyl]propylcarbamate] glucuronide 1 4403 1 1 1 8391 1 7044 1 1 3203 2466 3910 12576 3983 1 9807 7245 3050 2995 8253 1 2513 4228 12752 6681 14463 1 9307 1 506.1533@7.356259 1 4875 1 1 1 7736 1 6370 1 1 3036 1 1 7547 1 1 5703 4289 3593 1 1 1 1 1 5632 2473 5780 1 2918 1 C21 H25 N7 O S2 1 3777 1 1 1 7532 1 6341 1 1 3104 1 3804 10832 3208 1 9326 7421 6781 3815 5568 1 1 4070 7938 4064 9229 1 5547 1 512.2949@7.3800697 1 1 1 1 5352 3494 1 5225 1 1 1 1 1 1 1 1 1 5341 1 1 1 1 1 1 6270 1 2913 1 1 1 776.6832@7.4142404 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 228.1351@7.429008 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 222.9622@7.448508 1 1 1 1 1 1 2666 1 1 1 1 1 4215 5694 2741 1 2840 4605 1 1 1 1 1 1 3458 1 3674 1 6972 3172 311.8443@7.452506 1 3752 1 1 1 1 1 1 1 1 1 2822 1 1 1 1 1 5758 3845 1 1 1 1 1 3790 2750 1 1 3824 1 368.1639@7.6170096 1 1 1 1 1 1 1 1 1 1 2024 1 1 1 1 1 1 1 1 1 1 1 1 1 6730 1 1 1 1 1 400.2252@7.6303687 1 1 1 1 3615 1 1 1 1 1 3327 1 1 1 1 1 1 1 1 1 8416 1 1 1 1 1 1 1 1 1 230.1507@7.6587834 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4177 1 1 1 1 3499 1 1 1 1 1 1 1 C8 H18 O3 S3 19207 19467 19542 19466 23023 23290 23800 23292 24023 20459 22525 24650 25044 24991 28344 26741 26169 26413 26817 24577 13156 13236 4443 27155 12827 13919 12692 25108 13431 13324 196.1092@7.7133574 1 1 1 1 1 1 1 1 9790 3444 1 13510 2388 1 15674 1 9450 7116 1 2835 1 2942 3364 2642 2852 1 1 1 1 1 2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid 1 11327 5539 5011 8099 1 4469 2643 62611 21924 3675 87479 15135 11812 105064 2286 61577 42362 1 19887 1 22508 24518 19803 18869 10184 5846 2350 16908 5495 400.2262@7.7457957 1 1 1 1 5325 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5427 1 1 1 1 1 1 1 1 1 540.2547@7.7461147 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3581 1 1 1 13652 1 1 1 3078 1 8644 1 1 1 12534 1 Dodecanedioic acid 2580 2913 4062 1 1 5384 1 4424 4975 1 1 1 4716 2605 2886 1 4683 3709 4232 1 6934 1 4360 1 4063 1 1 1 3886 1 5beta-Androstan-3alpha-ol-17-one sulfate - 7.7987556 1 3132 1 1 1 4052 1 7700 1 1 5555 4101 8516 9083 5819 1 11736 8329 5544 5466 9496 1 1 1 8090 6444 11099 1 6887 1 242.15@7.8241076 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4424 3094 1 1 2246 1 1 1 2483 1 1 1 1 1 Pregnenolone sulfate 1 4867 1 1 5727 8630 1 9764 1 1 8589 1 6037 6363 6941 3271 1 6310 3747 1 6429 1 1 1 15417 4896 6471 1 9590 1 254.1514@7.9179506 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2526 1 1 1 1 1 1 1 1 1 1 1 1 1 496.3009@7.9541063 1 1 3811 1 11631 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7546 1 1 1 1 1 1 1 1 1 186.1242@8.07459 1 3052 1 1 1 4434 1 3082 1 1 5438 1 2994 2463 1 1 2727 2955 2950 1 3715 1 4484 1 3427 1 2746 1 4195 1 506.2118@8.091089 3147 1 1 1 1 5724 1 1 1 1 1 1 1 1 5236 1 4157 4085 1 1 1 1 1 1 9124 1 3909 1 1 1 C24 H39 N13 O3 1 1 1 1 2817 2996 1 3062 1 1 1 1 3154 2969 2660 1 4666 6070 4420 1 2195 1 1 1 2667 1 4666 1 3621 1 C23 H20 N4 O6 5733 6782 5609 4398 4926 3884 4156 4188 3531 3972 3400 3839 4313 3821 3409 3120 5318 4559 5141 2324 3872 3517 4217 2620 3798 3467 5613 2920 4985 3044 557.3292@8.169492 1 1 1 1 3172 3314 1 1 1 1 1 3052 3998 3672 2378 1 6179 9655 5145 1 1 1 1 1 1 1 5338 1 4049 1 C9 H19 N O3 S4 3405 3140 1 3876 3812 4054 4032 4546 4426 4411 5048 5027 4516 5570 4821 5791 4489 5875 4282 3658 1 2290 1 5091 1 1 1 6073 1 1 361.2441@8.192 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C28 H25 N O2 7948 7909 7665 7375 6571 6587 6442 6031 6098 5870 5605 5615 4796 4870 4713 4372 4771 4603 4168 4285 3087 2973 3047 3867 3587 3249 3087 4228 3035 3057 C14 H25 N7 O3 15190 15399 14337 15137 15514 15765 15454 15411 16633 16262 16325 16175 16133 15516 15723 16277 16808 16170 17038 16377 16749 15677 17055 16302 16402 15391 18263 17112 16296 18529 356.193@8.264431 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2218 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 369.9813@8.2976 1 1 1 1 1 1 1 1 1 1 1 1 1 3177 1 1 3165 4667 2523 1 1 1 1 1 3419 1 7871 1 2868 1 413.9714@8.297944 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2410 1 1 1 1 1 1 1 1 4662 1 1 1 10-hydroxy capric acid 1 2687 6864 1 1 5384 1 2486 4451 1 1 1 1 3567 2657 1 5545 3644 3377 1 3528 1 6845 1 3875 1 3060 1 4841 1 2-ISOPRENYL-3-HYDROXY-5-METHYL-a-PYRONE 3060 3017 1 2885 3355 3203 2910 3281 3183 3629 3371 3102 3488 4013 4152 3805 3451 3520 4301 3446 3662 4207 4372 3271 3905 4490 4077 3468 3114 3336 657.3483@8.324 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 456.2522@8.359654 5802 1 1 1 1 1 1 1 1 1 1 1 1 4732 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 256.1663@8.380875 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8349 1 1 1 1 1 1 1 1 1 1 1 1 1 266.1508@8.422493 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C11 H12 O8 S4 1 7226 1 1 2839 13108 18141 1 5376 2238 12851 5700 8985 89556 6165 3741 5066 15103 22986 1 2816 1 2778 1 25758 1 10441 3646 6362 7130 224.0344@8.488692 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3706 1 1 1 1 1 1 1 1 4657 1 1 1 C11 H13 Cl N2 O2 1 1 3664 1 3853 1 1 2338 2727 3421 1 2282 3228 1 3371 1 6830 10921 5396 1 1 4827 1 1 6367 1 11897 1 6482 1 C8 H18 O3 S4 4633 5111 4931 4465 5287 5575 6123 4596 5252 5366 5289 5371 5857 5497 6880 5551 6817 7063 5653 6501 1 3327 2865 8567 1 3422 3533 5943 2974 3096 166.0984@8.504557 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3631 1 2479 1 C14 H22 O4 2256 5284 3653 1 1 3613 2425 3032 1 2785 2611 1 5776 4086 4017 2152 3689 4685 2801 2746 1 1 2560 2715 1 2854 6369 1 5038 1 330.0904@8.527588 1 1 3387 1 1 1 1 1 1 1 1 1 2328 1 4567 1 20346 3862 2532 1 1 18478 1 1 1 1 1 1 6587 1 256.1658@8.548627 1 1 1 1 1 1 1 1 3827 1 1 1 1 1 1 1 4585 2635 1 1 1 1 1 1 3587 1 1 1 1 1 166.0984@8.609828 1 1 1 1 4007 1 1 2360 1 1 1 1 1 1 1 1 5312 1 7450 1 1 1 1 1 3405 1 17014 1 9996 1 Glycoursodeoxycholic acid 11174 2979 62750 8759 9115 31708 11099 14272 9267 4760 25758 10541 48664 25188 116629 42383 116509 33603 8026 6208 119901 10616 9481 8525 4124 76961 41194 42874 24003 31844 228.1348@8.663591 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 367.9067@8.672105 1 1 1 3033 1 1 1 28395 32327 1 21616 1 48388 1 16991 1 1 1 1 1 1 10840 1 1 1 1 1 1 1 1 369.9023@8.672583 1 1 1 3963 1 1 1 1 1 1 1 1 1 2821 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C22 H32 N6 O8 13581 1 11685 1 13759 144391 4842 16496 2982 2188 1 19839 7802 27121 24846 1 34727 38597 3623 8963 31498 16453 2915 8954 56343 19731 58763 1 9073 12037 10-hydroxy capric acid - 8.75243 3231 5095 4005 1 2678 5137 3136 4127 3985 2705 4093 3434 5531 4325 4521 2584 4392 9869 5947 2795 3533 1 5019 2895 4305 3631 1 2948 6070 1 258.1813@8.790183 3012 1 1 1 1 1 1 1 1 1 1 1 1 1 4168 1 9300 9345 1 1 1 1 1 1 1 1 1 1 1 1 202.1559@8.851984 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3-methyl-heptanoic acid 4837 5535 5923 5896 5745 6100 5167 5532 6275 5201 5258 5311 5751 5972 5388 5398 6364 6012 5970 4892 3159 3248 3001 5650 2557 3463 3943 5470 3727 2825 302.0075@8.922 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 659.3635@8.962963 1 1 1 1 1 1 1 1 1 1 1 1 1 8523 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 164.0827@8.967432 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1892 1 2-methyl-tridecanedioic acid 2707 1 3731 1 1 5302 1 1 5571 1 1 1 3995 2785 1 1 7413 6585 2065 1 4371 1 2715 1 5825 1 1 1 3142 1 C14 H22 N8 O8 9743 9464 9899 9283 9844 11084 9639 9202 8497 8474 8247 9763 7823 8246 6992 7098 8017 7509 7010 6180 6519 6347 6377 5877 6581 6358 7515 7035 6880 6597 C35 H50 N2 O5 S 1 1 1786 1426 3175 3295 2784 2446 2227 2396 2495 3117 2750 3460 2594 1661 3338 3623 2917 1833 3631 2911 3089 1702 3649 3104 4277 2391 3538 2960 C14 H25 N3 O9 3645 3711 3384 3854 4999 5407 5159 4582 5183 4937 4904 6240 6202 6049 5959 5620 6321 6164 5752 5390 5915 5182 5631 6054 5642 5890 6616 5681 6212 5332 Embelin 151282 151624 152856 149879 177497 176214 166657 161305 159770 157419 161846 172880 158818 161847 158193 152169 166472 159893 156064 150591 155207 149806 151712 147687 152366 155355 172163 157908 162050 151069 Procarbazine 6209 6134 5525 5458 6475 6959 6757 6271 5922 6540 6540 6764 5692 5784 5924 6177 6140 6803 5906 5432 6069 5566 5884 5771 5746 6179 6622 6156 6508 6038 KOBUSONE 10624 11136 10690 10648 12766 13157 11659 11501 10783 10950 11569 12115 11416 12048 11846 10587 12402 11611 11864 11149 11587 11039 11212 10994 11958 11116 12444 10831 11951 10399 C11 H15 N3 O3 9466 9746 9734 10106 11738 11118 10065 10501 10417 10811 10265 11324 10285 9447 10611 9513 10261 10443 10960 9713 11074 9895 10285 10610 10600 10252 11278 10096 10457 9623 thyrotropin releasing hormone 8275 6358 7643 6894 10955 9571 8880 8589 9048 7416 7880 9190 9327 8060 9316 8382 9663 8689 8749 8271 10740 10021 11253 8301 9852 10129 11295 8169 10374 10204 C14 H20 O5 23572 10753 20806 9381 35949 53313 10852 57355 11765 13303 24279 30479 34174 15610 18882 32302 49270 56879 53914 36314 18462 18127 20284 37055 47899 41678 65304 33760 48878 22912 Methyl jasmonate 1 1 1 1 3561 4908 1 5297 1 1 1 2631 3154 1 1 2862 4367 5425 5534 2990 1 1 1 3121 4094 3784 6104 2910 4686 1 622.3316@9.132534 7027 1 1 1 1 17126 1 6085 17769 4316 1 1 1 7958 1 1 1 18529 4690 1 1 6228 3322 1 1 1 1 1 1 1 214.1561@9.133842 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2187 1 334.2126@9.212525 6638 1 1 1 1 1 1 1 1 1 1 1 1 7142 1 1 1 1 2576 1 1 1 1 1 4895 1 1 1 1 2693 310.1744@9.192794 1 1 3505 2633 3358 3850 1 4486 1 1 1 3025 4034 1 4154 1 1 4291 4045 1 3511 1 1 1 1 1 1 1 3726 1 Biliverdin IX 1 1 4479 1 6714 3551 4529 3145 1 1 4582 7708 7325 8824 1 3959 21784 8229 1 1 6137 1 1 1 6860 4860 9963 4053 6210 1 298.1588@9.383022 1 1 1 1 1 1 1 1 1 1 2788 1 4103 1 1 1 1 1 4663 65795 1 1 1 1 1 1 1 1 1 1 806.9898@9.218336 1 1 1 1 1 22891 22131 1 17749 1 12333 1 1 1 1 1 1 20752 15838 1 16393 15236 1 1 1 1 16547 1 1 1 C16 H26 O3 S 8357 7095 7982 7124 7874 6977 8547 8357 8184 8760 7440 8075 6499 9126 10552 7424 8666 9985 8958 3683 1 4540 5829 8584 1 28612 4855 7400 5807 4733 C13 H20 O4 4183 5833 4303 4377 5472 5367 4281 5023 4234 5042 4402 4417 5778 5942 6253 5577 7751 7366 5628 1 2747 2567 2782 4004 2633 3247 3991 5255 4092 2738 458.3366@9.441 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 C17 H8 O14 S2 1 2679 1 2477 1 3464 7141 3613 4252 1 9200 3190 8827 13822 4693 4706 11279 9735 3807 1 1 1 5824 1 7131 3438 3971 1 5885 3366 299.1621@9.551771 1 1 1 17660 22237 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5121 1 1 1 24219 1 10739 1 1 1 19961 C16 H26 O3 S - 9.52711 161558 73204 166183 127198 87211 98731 163950 162555 91451 1 1 107047 161079 102786 117357 169168 169502 1 94892 5686 58498 1 56014 73588 1 4602 90845 172119 1 41130 383.1357@9.543867 1 1 1 1 1 1 1 1 1 1 1 1 5730 3247 2442 1 1 3156 1 1661 1 1 1 6349 1 1 1 5823 1 1 C22 H22 O5 8050 7603 8445 8285 8679 8904 7581 4389 8370 4578 7834 8211 9829 5501 9022 2902 9819 9621 8404 1507 6158 1 6058 9831 6620 1 1 9435 2458 5870 300.1581@9.548546 1 5580 1 6923 1 1 1 1 1 1 1 5893 6910 1 1 1 1 1 1 3391 1 1 1 4303 1 1 1 1 1 1 C17 H8 O14 S2 - 9.501806 1 1 1 1 1 9864 6427 3651 5127 1 8715 1 6811 11237 6529 1 11835 11612 5511 1 2792 1 7093 1 3888 4433 7819 4608 3838 3988 C19 H20 N12 O 4911 3486 5035 3776 4808 3700 4324 3747 2418 3916 1 3745 6415 4495 5690 3126 8805 7374 6935 1 3852 3272 4224 1 3917 4021 7465 3287 5962 2656 gamma-Hydroxyphenylbutazone glucuronide 10088 7066 10302 7662 7827 5825 6874 6048 4632 5536 5681 6008 7084 5266 6388 3148 9334 7490 7658 2876 3325 3072 3385 3255 2803 3037 6174 3459 4602 1 224.1763@9.567 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C16 H26 O3 S - 9.569703 1 83389 1 1 58734 69924 1 1 75893 171586 167719 56655 1 66068 58246 1 1 172164 75451 90530 39323 91239 39836 59142 90866 52794 1 1 95751 33906 529.1816@9.605336 1 1 1 1 1 1 1 1 1 1 1 4425 3509 6720 1 1 11600 1 1 1 1 1 1 1 2949 1 4895 1 1 1 284.1969@9.610854 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4018 2221 1 1 1 1 1 1 1971 1 1 1 1 1 Embelin - 9.613076 7771 7907 7585 8428 9310 9030 8350 8029 8053 8128 7576 7963 7724 7668 9463 7707 8487 8665 8298 7040 7778 7668 9202 8332 8779 9092 9410 7680 8997 8525 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pentanoic acid (Gemfibrozil M1) 24621 21392 24166 20960 30838 26161 25763 25418 27622 26893 23272 27225 24688 23657 32207 24245 36436 38844 27161 24754 20166 23014 19111 26661 27569 18468 19568 24505 21513 19228 254.0895@9.619903 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10712 2247 1 1 1 1 1 1 4071 5976 10160 1 3188 1 O-BENZYL-l-SERINE 11146 10562 11071 10904 12709 12210 11670 11521 11559 11326 12777 11728 12388 11963 12713 12160 13452 12345 13043 9706 6852 6646 7072 11178 6926 6443 7195 11801 6249 6437 Gln Trp Gln 3543 1 4069 2222 4546 4101 4961 4832 2814 4638 4221 4437 7170 4294 9234 3530 14326 7911 8617 1 1 4315 4588 1 6290 3564 9319 4057 7931 1 158.1299@9.708224 1 1 1 1 2514 2763 2718 1 1 1 1 1 2865 1 2594 1 2820 2884 2665 1 1 1 1 1 1 1 1 1 1 1 C17 H8 O14 S2 - 9.710032 3386 2429 9074 5770 4822 23357 12372 11649 11795 2428 15815 5614 16238 24146 20629 8276 30126 19103 10101 1 6923 4020 14992 2787 10126 13159 14065 8717 12716 6802 C22 H22 O5 - 9.699155 1 1 2850 3511 3067 3604 3371 1 3455 4183 2708 1 3668 4547 3228 6987 3942 3918 4218 1769 1 1 1 3985 1 1 1 3849 1 1 C16 H26 O3 S - 9.721502 60662 58767 61650 57334 62865 60987 61534 60598 59372 61887 59908 60627 61033 57735 65546 61836 62464 61214 64413 60698 39503 34983 34944 61668 34428 33828 35021 66402 35147 38965 170.1312@9.77 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C33 H27 N3 O2 S 1 1 6971 1 5016 1 1 8443 1 3131 1 6717 6784 15138 11714 3490 15600 4452 4285 4791 1 1 4848 4858 6903 7077 12240 3939 1 5903 216.1719@9.872859 1 1 1 1 1 3859 1 1 3211 1 1 1 1 1 1 1 4355 2782 1 1 1 1 1 1 1 1 1 1 2827 1 C33 H27 N3 O2 S - 9.905699 1 1 3364 1 8959 1 1 4436 1 5231 5427 12801 12542 25145 21090 7038 28862 9053 7543 7832 4930 1 7659 8064 12777 12436 21986 7656 1 10252 620.294@9.916637 1 1 1 1 1 4117 1 3086 1 1 3453 1 1 1 1 1 4771 7012 5386 1 1 1 1 1 1 1 5632 1 3460 2655 240.1715@9.939814 1 1 2364 1 1 2529 1 1 2958 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2832 1 2907 1 4039 1 C13 H31 N7 O3 12468 11794 12617 12240 13473 12829 13293 13127 12310 12481 12743 12527 13125 13104 12958 12510 12910 13616 12852 13035 14122 11935 12439 13014 12530 13887 13292 13101 13785 12643 2-Hydroxyethinylestradiol 4819 4056 25242 7684 3739 15127 9254 21145 22919 11374 3592 22520 19183 11173 7292 3795 23759 24199 8823 180046 4982 3785 1 18120 15830 5638 15999 5924 15561 5108 C26 H31 N3 O16 S 5804 1 8908 6743 6972 6473 8988 6891 5535 8659 6783 7896 16722 14501 19240 8384 24612 21560 19735 8800 3872 4090 4956 8526 5726 3994 11210 8739 8453 1 C26 H28 N8 O15 S 11284 1 15092 11425 8393 7387 11057 8221 6107 10102 7028 7364 13944 10562 14563 6070 17806 15688 13760 5130 1 2812 3185 5107 2873 1 6871 6893 5768 1 C21 H39 N9 O6 10797 1 9466 6778 12574 15018 6441 1 7000 4982 12250 17193 28464 13286 1 21172 17865 30937 25925 9911 8333 9964 17145 11404 9581 9355 11429 20519 15015 6698 Tyr Arg Leu 1 1 4286 1 1 9215 1 6007 4164 1 12395 9225 12938 9461 15022 4815 16782 23582 3471 1 6146 1 1 1 17844 7823 8236 3967 20488 6780 7-hydroxy Tetranor Iloprost 1 1 1 2964 3353 1 3103 1 4452 1 1 4425 3569 4693 5277 1 7768 7045 9299 1 1 1 3027 1 2524 5526 6016 1 4718 1 C26 H45 N9 O S2 6883 1 1 1 9148 5035 1 10375 5719 1 5280 5160 14092 6249 4924 5788 8563 7079 11289 3024 4605 1 6931 1 4891 5201 16636 5674 17032 5596 C28 H45 N9 O S2 1 1 1 1 8251 6461 1 8488 12867 1 9193 13170 19689 12795 18927 14048 19328 22768 22408 5595 1 1 6680 5719 5551 5754 9408 15007 5824 5494 6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide 12235 10402 11945 12484 15263 16143 15973 17168 15449 18009 17336 15727 18214 19846 22040 20662 22975 25164 28904 13551 13258 9813 9560 19901 4747 8603 5864 20852 11701 8855 2-Hydroxyethinylestradiol - 10.039457 423099 9334 460113 21891 21024 429397 25806 434138 435817 442541 22122 422056 441090 22992 23312 3964 444675 447012 12366 243192 16339 15510 251519 447028 235714 16261 236851 437140 247793 242768 C22 H28 N2 O4 S2 12938 6647 17754 10481 13014 12725 13044 13676 11528 7508 2952 13703 8786 9369 14326 4449 9910 8718 5774 4225 6773 6586 6339 9887 8268 2540 5333 7758 4253 5956 C27 H24 S 14063 1 1 9171 8232 17848 7333 24473 9118 26662 12857 17129 16917 24356 27439 17514 16955 1 10525 8923 17999 7481 13658 21923 6780 12043 12828 10727 9215 6772 C14 H27 N3 O8 S 7285 8973 8252 8602 7652 8982 9511 8985 9695 8974 9214 7675 13102 8484 13045 5549 7632 5641 6910 2226 6980 7059 1 10680 5906 5883 4622 5868 4627 6685 Murocholic acid 15593 1 5788 4712 19761 10283 24707 35814 6984 4407 14836 17823 29214 9520 17833 16397 20131 59809 23053 14116 22651 4690 6387 15596 7159 21203 54184 18181 39633 11920 Hexadecanedioic acid 3101 1 1 2829 1 5484 2547 2383 6082 1 1 1 3738 5004 1 1 10824 10879 1 1 4682 1 4063 1 8428 1 2951 1 4808 1 529.1817@10.135195 1 1 3328 1 4461 1 1 1 1 1 1 5677 4361 10642 5251 1 13398 1 1 1 1 1 1 1 4463 3959 7377 1 1 1 15,16-epoxy-13-OH-9Z,11E-octadecadienoic acid 3743 1 1 1 19274 4800 1 1 5561 17899 1 1 1 12269 1 1 8892 12429 3126 1 4402 1 7600 1 11559 1 9910 1 4365 22929 480.2894@10.157746 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide - 10.158998 3917 3790 5828 5242 6128 6265 6762 1 5915 4795 5223 6530 6797 6586 5706 6349 8103 1 1 5727 5011 3626 3478 7991 6483 1 7264 7636 1 1 C15 H28 N2 O7 S 8906 25105 22703 13710 16746 8771 13123 1 18022 1 7988 10260 10233 1 1 1 9955 13827 16699 6608 7463 15785 7600 1 13231 7964 1 16522 11189 13870 806.9899@10.237997 17301 1 1 1 20498 27938 10660 1 35869 26176 31755 1 1 27163 1 1 34233 1 1 15642 1 15491 1 1 1 1 1 33401 1 1 C19 H15 N11 4762 4754 5119 5824 1 4625 5711 4134 5361 6225 4692 5873 3952 5873 4481 3392 6818 2654 6098 7249 4446 3446 8430 5220 2875 1 1 3815 1 1 C22 H20 N6 O5 7545 6743 6320 5369 5230 6252 5957 3685 6145 10163 9989 5324 4534 3369 1 9465 1 4404 8050 1929 5000 1 1 4296 1 3432 3201 6127 4412 1 2-Hydroxyethinylestradiol - 10.153285 190769 190799 150335 414116 11251 191975 443887 177687 192077 199892 422293 193810 196480 460268 595500 186562 210319 201705 198191 196609 304981 255992 121667 180568 115223 250442 120816 195237 106777 105663 563.3191@10.174182 1 1 1 1 5364 5074 1 8083 1 1 9108 3114 28233 8452 1 15033 7368 9535 10314 4367 1 1 6457 4469 1 1 6688 14863 7222 4273 334.2129@10.192446 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 983.9941@10.306531 17495 25541 1 1 32106 1 1 24097 1 1 30276 26492 29133 31115 34777 30485 39035 1 28203 1 37019 1 22258 1 20390 35141 28012 31751 31360 1 557.3293@10.247322 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2897 1 1 1 1 1 1 1 1 1 1 1 1 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate 6721 6971 7710 6723 1867 7427 7690 7075 8842 7473 7605 8907 7718 7874 10515 7309 9866 9703 7991 8257 6820 6603 6618 8309 7650 6326 6184 7923 6331 6477 C19 H15 N11 - 10.293158 1 3780 3846 3940 1 3266 4698 4452 4112 4753 3594 4493 1 1 1 5649 1 5223 4557 5586 3813 1 1 3839 1 1 1 5676 1 1 6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide - 10.311113 3269 3719 3954 3763 4631 4650 4947 4965 4136 4284 3874 5129 5640 5461 5486 4580 5289 5575 6572 4946 4068 3918 3675 6147 2861 1 1 6657 2529 1 2-Hydroxyethinylestradiol - 10.31158 163810 156810 164902 162360 159029 157950 158999 159283 145782 160342 160616 161202 164790 159504 165024 160874 164669 167765 168330 158536 136588 125807 115071 162844 110699 108259 101442 166449 101678 94799 C24 H28 S2 6008 7532 8062 7736 8724 8608 8270 8512 8173 8689 8444 7745 7434 8174 8103 8736 7228 8418 8438 3925 7948 7630 7130 8821 7623 7699 6964 9331 6492 7016 Isoacitretin 6432 6924 12067 7119 1 1 1 1 9289 7043 6446 9125 7480 15403 9994 9451 10153 1 7865 10346 7993 1 6854 9155 5852 6182 1 14949 5773 7381 479.2987@10.321269 1 1 1 1 30374 1 1 1 1 1 1 1 1 1 29135 1 72740 35882 48633 1 1 1 1 1 1 1 1 1 1 1 314.0843@10.3372555 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4091 1 1 1 1 1 1 1 1 5459 1 1 1 432.3216@10.396883 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 528.1971@10.409555 1 1 1 1 1 1 1 1 1 1 1 4257 3633 5307 1 1 12906 1 1 1 1 1 1 1 1 1 6572 1 1 1 525.2839@10.408 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 316.2608@10.43249 1 1 1 1 1 1 1 1 1 1 1 1 3152 1 1 1 3061 1 4882 1 1 1 1 1 2902 1 1 1 1 1 Arg Phe Arg 2915 1 4357 1 3255 2946 1 3169 4254 1 3402 1 7344 3626 3762 1 6407 4143 1 1 4168 1 4430 1 1 35587 8844 23451 12524 1 C29 H43 N9 O6 8892 1 8971 4849 14835 18800 7310 18016 34366 3938 25876 20401 37768 25558 22688 9526 30346 3090 33073 7654 13580 6421 20379 7733 24537 14111 26962 9937 1 9336 478.3579@10.461 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 501.2818@10.464069 1 1 2969 1 1 2939 1 1 1 1 1 1 4037 3616 3106 1 5087 4413 3050 1 3036 1 1 1 3001 1 4917 1 4440 1 C24 H45 N9 O S2 25914 1 11180 6496 1 5735 5396 15949 21037 8903 11798 6367 8840 6816 1 25095 8171 9987 11553 20900 4545 17943 7356 5791 5753 10325 6860 3857 9749 8413 3-methyl-nonanoic acid 3672 1 3939 1 2386 3700 1 3397 3542 1 2735 1 4011 1 1 1 3974 4137 3293 2894 4635 1 3623 2569 3552 1 2712 3078 4699 1 505.3135@10.511574 1 1 1 1 56848 1 1 65071 1 1 1 1 91408 49114 1 1 65282 66644 51656 1 1 1 53288 1 64553 52435 129423 1 158007 36782 C28 H39 N13 O2 7250 1 4345 19705 9755 10634 4168 11811 6040 24976 12452 6533 21171 16564 9132 8496 19850 9969 21840 9092 7285 3362 9629 9321 13394 8687 18641 9234 14313 7650 432.3217@10.536425 1 1 1 1 1 1 1 3899 1 1 3281 1 1 4431 3615 1 3484 5099 3507 1 1 1 1 1 3355 1 5586 1 4717 1 Desmosine 6862 1 9264 6666 5246 12448 11805 9391 14242 7940 12180 14278 20998 18705 15605 4732 27416 29355 16817 5298 10458 9672 11534 5529 10745 5599 15245 5592 17545 7200 196.1461@10.566257 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2611 1 272.2341@10.566496 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4019 4021 1 1 1 1 1 1 5383 1 1 1 1 1 528.1984@10.578202 1 1 1 1 1 1 1 5884 1 3845 4065 9526 9521 16779 9274 5333 21742 6179 3911 3408 1 1 1 1 9339 9315 20313 6775 1 7636 304.0055@10.787301 5002 6520 10367 9847 1 1 1 6300 1 1 6800 1 1 1 1 1 1 1 1 2820 1 1 1 1 1 1 1 5921 1 1 553.3135@10.605892 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 48277 1 1 1 1 1 1 1 1 1 1 33334 1 C23 H45 N9 O S2 4006 1 4646 1 5550 6320 1 6872 3348 1 5183 5707 11183 4141 6653 6251 6429 15770 9686 4070 1 1 5701 3919 6828 3815 7049 6031 7262 3325 Idebenone Metabolite (Benzenedecanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) 4481 3896 4232 4312 5464 4400 4903 4628 6198 5193 5244 5858 5430 5458 7288 5436 8292 8727 6085 2540 4218 4991 3692 5859 4622 4273 4206 5573 4188 3814 C24 H31 N13 20968 1 19423 6823 15817 32517 20326 28435 16260 10985 27857 18668 44571 30385 27685 16577 60422 59772 42140 13355 33061 11385 27598 13649 23527 19367 46079 16634 44070 17029 C23 H30 N2 O4 S2 10264 17526 11010 13964 9996 8961 10920 8820 10234 11475 8671 8117 7683 8175 8525 8474 7599 7420 7632 8701 7936 8038 6678 8502 6506 6342 5077 8580 5210 6762 C16 H30 N2 O7 S 14727 23608 16034 20102 15672 16342 17325 14467 16260 21950 14635 17088 13507 17318 17637 17351 14463 13095 14537 6194 15866 19976 14287 17937 13484 14831 10653 18301 11091 14243 Glu Tyr Thr 4333 12819 5800 6463 5451 5202 5992 5821 5668 8027 5794 5805 5177 5046 5965 6973 4966 5009 5402 5980 5015 6043 5009 6492 4230 4497 3671 7162 3548 4326 184.0163@10.457569 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 clavulone I 13134 15644 16222 16551 16797 17614 20470 17996 18267 20691 18864 19665 20719 23207 24503 23887 23973 22264 22950 24067 22568 18823 20261 24275 4447 18483 15818 24176 17338 16091 Isoacitretin - 10.62412 8780 19336 544110 562310 526017 522412 555823 520684 528069 551119 530131 528220 527046 540350 549456 18219 544192 537700 532691 503562 21047 470874 439951 539252 399264 403375 370386 27491 366046 355728 Arg Phe Arg - 10.657936 48463 1 38557 15615 36445 44958 30719 50850 41404 15088 52562 35950 91187 37793 37419 24615 86720 59033 35586 19660 60237 10242 50260 21172 35879 3526 100387 2753 139300 33966 642.1911@10.665748 1 1 1 1 1 1 1 1 1 1 1 3363 2759 5728 1 1 6369 1 1 1 1 1 1 1 1 1 3264 1 1 1 528.1978@10.661517 1 1 1 1 1 1 1 4016 1 1 1 6883 8078 13461 4219 3771 21253 6477 1 1 2977 1 1 3466 7013 6780 18092 4163 1 5817 657.3215@10.678463 1 1 1 1 1 1 1 1 1 1 1 1 3644 1 1 1 3320 4711 5671 1 1 1 1 1 1 1 3844 1 1 1 C14 H28 N6 O2 15785 1 1 1 14008 20609 1 1 30684 17014 1 1 30465 25283 19580 3013 50870 58700 20853 1 33593 1 26489 1 37358 20458 27155 1 24833 12787 C26 H35 N13 74008 1 1 1 105883 140728 1 138215 69067 1 142182 1 227228 130875 99664 93419 217836 299738 352887 69530 95751 34408 105715 70777 152777 116905 222164 98396 154050 77131 12-methyl-10-oxo-tridecanoic acid 1 1 3094 1 1 5921 1 1 5679 1 1 1 1 3315 1 1 6937 3635 3888 1 1 1 2825 1 3515 1 1 1 4929 1 90.0315@10.795663 1 1 1 1 4155 6192 1 1 1 1 1 1 2926 1 4749 1 1 1 3697 2688 1 1 1 1 1 1735 4512 5580 3254 1 845.5199@10.704056 12707 1 7221 1 13201 13371 6006 16565 13742 1 15467 10840 18240 9912 10086 7690 15162 15427 12525 4891 11212 1 9530 7470 11095 10122 15818 7832 15934 6235 302.0073@10.613924 12740 1 1 18095 1 1 34943 1 19142 10026 11656 14588 1 1 1 15787 18378 1 27918 1 20828 1 1 1 15674 1 37652 27042 1 1 C27 H43 N3 O6 791529 1 410415 180392 901263 864770 317163 1166979 763725 168420 1063843 733275 1385300 664534 559444 454778 1071053 1180524 940401 408696 819525 127300 762315 425451 1012946 909431 1749054 478457 1950190 550222 C27 H47 N5 O12 14827 1 8962 4526 16154 15626 6997 19125 16124 4211 18610 14368 21472 12970 11440 9882 17725 18923 15904 8273 16150 3346 15872 8957 18706 16591 25507 9778 28666 12253 565.6139@10.708658 5334 1 1 1 1 1 1 1 1 1 1 3736 1 1 1107 1 6711 1 1 1 2628 1 1 1 1 1 1 1 1 3196 701.308@10.716032 4480 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4050 1 4749 1 5006 1 1 5270 5687 1 6228 4569 565.7103@10.715 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 430.3052@10.740005 1 1 1 1 6181 1 1 6250 1 1 4817 7716 12725 9856 5387 1 8301 10478 1 1 1 1 1 1 5503 5064 17127 1 10000 1 Isoacitretin - 10.732019 5836 557949 173324 156130 168809 172171 163156 152024 164845 180434 156463 173416 168909 158637 179737 8696 172410 169637 174624 155128 467718 140007 125395 159809 132684 125774 114487 7012 110485 113630 clavulone I - 10.785447 3547 3340 3383 4570 3608 4295 4213 4143 3595 3675 3848 5259 3632 5586 5965 6505 4296 4137 6047 5094 4422 3696 3785 5806 17769 4274 3995 4895 2821 4533 C25 H30 S2 7072 1 7527 7578 6034 6066 8659 5394 6992 7386 6497 7197 6286 7340 7076 7334 7209 5141 6564 7846 5928 8897 8159 7793 4812 5322 3714 7281 3946 5906 docusate 3979 3265 3909 3489 3871 3749 3873 3835 3511 6588 3426 4294 4013 3874 1 5879 14864 4020 4222 2928 2973 1 1 3638 2229 3190 3053 6279 1 1 Isoacitretin - 10.798786 17310 166921 14285 15252 16259 15253 21777 17468 13421 17019 19237 16427 15998 18207 17801 18912 15974 14661 15597 17196 151728 15320 13632 18776 13563 15522 15390 14247 15849 15590 265.8425@10.8090315 1 1 1 1 1 1 1 1 1 1 2317 1 1 1 1 1 2500 1 1 1 1 1 1 1 1 2843 1 1 1 1 267.8393@10.809 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 398.232@10.819627 1 1 1 1 1 1 1 1 1 1 1 2733 1 1 3769 1 3899 3611 1 2799 1 1 1 1 1 1 1 1 1 1 Sodium tetradecyl sulfate 11148 9032 9683 10934 16127 11275 11764 11042 12309 11554 10144 13546 13107 11119 14060 10449 14988 18630 11133 9371 11126 11979 9630 10829 14233 8382 10357 11564 8695 8655 528.1979@10.823355 1 1 1 1 1 1 1 1 1 1 1 5168 3513 9221 1 1 12051 1 1 1 1 1 1 1 3368 3539 8487 1 1 1 527.2984@10.862731 1 1 1 1 1 1 1 1 1 1 1 1 3258 1 1 1 1 5620 3379 1 1 1 1 1 1 1 3082 1 1 1 C26 H47 N9 O S2 10470 1 5991 12877 11623 11819 20375 1 6727 11926 59749 41656 15700 7531 8043 8044 15441 14204 14150 3950 11765 8860 11016 4303 7754 1 11234 7774 1 1 D1-2-Hydroxymethylethisterone 8400 5046 8138 9902 13589 11320 6752 12010 11009 1 8853 8489 8034 7485 5400 9616 12205 12623 5053 10270 6139 5657 5613 1 4133 1 1 10837 8568 6611 C28 H26 S 7953 8080 6688 8253 7733 7988 8108 2186 7474 8836 7166 8607 8556 8168 8836 9188 8419 8069 8556 3217 8663 8695 8050 7734 7998 8178 7838 9001 7634 7889 clavulone I - 10.858965 1 3850 3269 1 1 1 4527 3995 3888 4021 4122 4900 4502 4704 4781 4768 5437 5505 4922 6020 4918 4011 4437 4714 4291 4560 2722 5653 4136 1 Isoacitretin - 10.902054 162322 159513 158483 156041 156607 158459 160158 155859 157327 159926 156257 157590 154429 157169 156042 156112 159211 161666 160161 146837 141465 140700 131146 158824 133330 131222 129334 154660 130092 121677 Glu Tyr Thr - 10.902022 3176 3512 1 3714 1 3395 4527 4700 4696 4594 5063 4231 3808 3459 3506 4533 4305 3704 3942 1820 1 2927 1 5241 1 1 1 3833 1 1 C30 H49 N9 O S2 3617 1 1 1 4599 5990 1 5504 6102 1 10616 4936 10040 7141 4797 5518 8883 19616 14067 2993 3872 1 5743 1 8095 4773 12818 6292 8741 1 296.2339@10.928337 2724 1 1 1 1 1 1 1 1 1 2652 1 1 1 1 1 1 2771 1 1 1 1 1 1 5968 1 1 1 1 1 272.2349@10.960995 2466 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 268.201@10.974 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 481.3142@11.01306 1 1 1 1 1 1 1 1 1 1 1 1 83092 56508 1 1 1 92355 51033 1 1 1 1 1 1 1 1 1536 82402 1 D1-2-Hydroxymethylethisterone - 11.059013 16985 11478 1 13056 11168 1 12008 13825 1 11896 11033 16974 7703 1 1 12132 1 1 9419 17631 1 1 8904 1 6555 1 1 14881 11397 1 KOBUSONE - 11.034212 5808 4506 5425 4731 5055 5803 5330 5649 4982 5530 5178 5262 5570 5697 5845 5476 6229 6239 5723 4945 3305 2995 3468 5465 2850 2845 3606 5555 3569 2886 C34 H34 N14 O 5814 4545 5509 5339 6141 5591 5663 5884 5722 5214 5746 6021 6488 5791 6446 6531 7267 6819 7764 6026 5754 5474 5607 6310 5183 5570 5513 6958 5684 5406 198.1605@11.078 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C28 H41 N13 O2 29386 1 19130 6144 29509 37160 14425 40434 15415 5532 1 34952 74106 4359 29272 34326 4895 5342 4351 16293 25310 12893 45023 16001 38708 21721 52584 36576 32302 17584 9R-hydroxy-12E-octadecenoic acid 3530 1 1 1 1 2833 4215 1 3376 1 1 1 4745 4329 4367 1 8101 10603 5399 1 1 1 4841 1 15133 1 5935 1 5651 1 C20 H31 N13 3524 1 1 1 5535 5354 4488 4328 5061 3011 5095 6230 7498 6931 4409 3557 11022 9617 6377 1 5846 1987 4725 1 1 1 5555 2823 9033 1 desmethylnortriptyline glucuronide 1 5502 1 2725 1 1888 1 1 1 2799 1 1 1 2416 2632 1 1 1 2429 3467 1 1 1 1 1 1 1 2626 1 1 C29 H28 S 7116 9688 6965 9300 7254 8457 3684 7674 8784 8784 7595 7475 7401 8009 9257 10098 7828 6688 7385 9646 8026 9641 8519 9375 6801 8454 7207 9003 7763 9373 TRIDESACETOXYKHIVORIN 1 6340 1 5592 6547 4345 4761 4653 4895 5194 4588 4913 5142 5570 5703 6106 5699 4807 5535 5733 6397 8832 5578 6869 4807 5650 5061 5804 4405 5304 D1-2-Hydroxymethylethisterone - 11.200728 276411 305223 241025 249171 230404 248676 238163 240785 244920 242381 238598 243232 250315 300343 307359 2275 237935 225876 237499 241609 223578 280357 279045 312540 206325 223531 210796 238699 242404 205652 GPSer(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 7453 1 4248 1 8435 9225 5183 7878 5616 1 8177 9234 12796 9927 8028 7698 12878 16094 12607 1 5804 1 5246 1 8990 4366 9427 7298 9048 1 615.3561@11.234333 1 1 1 1 1 3609 1 1 1 1 2604 1 6125 1 1 1 3920 5916 3925 1 1 1 1 1 3986 1 1 1 1 1 18-hydroxy-9S,10R-epoxy-stearic acid 5294 1 1 1 1 6539 1 3317 3589 3636 4762 1 4160 5210 5871 1 9137 6383 6080 1 5094 1 8957 1 8122 3713 8322 1 7034 1 542.8344@11.235 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 541.9996@11.235252 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3764 1 1 1 1 1 1 1 1 1 1 1 1 1 C25 H43 N3 O6 686708 1 373562 197947 723828 821387 441576 729965 499684 288504 741217 814761 1266866 861129 740327 627409 1349512 1847715 1315990 352807 626529 266899 536127 363673 951566 451954 1085365 641981 1133035 370056 256.2385@11.238505 1 1 1 1 1 3068 1 1 1 1 1 1 6411 1 1 1 1 5216 3806 1 1 1 1 1 1 1 4586 1 4004 1 541.7516@11.238 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C25 H47 N5 O12 15437 1 9015 4929 15322 16917 10745 15557 11790 7306 16882 17665 22849 17234 15651 13698 23141 28295 22083 8725 13204 7256 12170 8876 18683 10056 20575 14016 21654 9043 302.0072@11.166911 10946 1 1 1 1 1 1 1 1 1 9470 1 1 1 1 14891 1 38408 27199 1 1 1 1 1 13339 1 1 10332 1 1 C22 H31 N25 O2 4651 1 1 1 1 5604 1 5150 1 1 4678 5533 6594 5389 5051 4676 6253 6095 5982 1 5380 1 1 1 1 4654 6540 5151 6366 3422 272.2334@11.25963 2598 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C25 H45 N9 O6 13193 1 10357 1 13654 12944 6956 13436 17367 3273 14156 11373 28261 17212 14207 8190 31682 18746 20038 7414 15887 4462 18571 7716 16703 10490 21687 7762 24979 6338 244.2018@11.292455 1 1 1 1 1 2470 1 1 1 1 1 1 1 1 1 1 3589 2662 2124 1 1 1 1 1 2243 1 1 1 2786 1 Gemfibrozil M2 1 1 3491 1 3247 9253 3621 1 8119 6520 1 15391 1 4396 3581 1 1 1 5007 3384 10413 3100 3909 3071 10490 1 9781 4340 22619 2765 9R-hydroxy-12E-octadecenoic acid - 11.299293 10668 1 3509 1 1 5673 3956 1 5112 1 5260 1 5038 1 1 1 6026 6004 5928 4089 1 1 5026 3999 7358 1 3433 1 6118 1 C36 H46 O11 10599 9623 10801 9881 11209 11570 11076 11297 9905 10139 11669 11405 13371 12974 13162 12458 13873 15287 15398 12534 11711 11365 11364 13641 11781 10835 3388 13513 10958 10321 198.1604@11.329398 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D1-2-Hydroxymethylethisterone - 11.317418 72003 1 62380 43584 81496 75212 68275 69063 69090 75685 73933 80231 72974 69882 82737 306542 74410 68077 78526 78810 55926 62706 60651 70618 65789 61265 48141 77282 45679 58473 C16 H24 O3 11671 8570 8573 9533 9199 9120 9507 9598 9729 10086 8835 11063 9826 11031 9869 10029 10802 12083 11272 10252 11500 11057 11563 9410 10399 9444 10691 9447 9440 10040 D1-2-Hydroxymethylethisterone - 11.361438 12963 88196 14321 64782 67978 11873 16868 15879 16064 12441 67660 73755 14603 15751 1 71070 71391 13155 83456 69521 12315 12871 11829 17961 11896 12667 14180 75161 11931 11931 Gemfibrozil M2 - 11.328346 3642 2495 1 2668 12751 3655 5723 12987 3666 13737 3805 3247 6151 4557 16384 3064 4262 4643 1 6054 4301 19562 8310 6708 3094 3504 4542 1 3394 1 597.3377@11.426728 1 1 1 1 3975 1 1 1 5037 88799 1 1 3905 3869 5022 1 7753 4427 8848 1 1 1 1 1 1 5477 4704 1 4528 1 386.2644@11.449857 1 1 1 1 1 5493 1 1 1 18173 3642 1 1 1 3432 1 3402 3105 1 1 1 1 1 1 1 5354 1 1 1 1 C25 H41 N3 O6 8788 1 9814 1 9063 14305 11214 14828 15227 3990 11528 10590 25987 8293 13971 6149 25948 12779 16138 1492 14366 4398 21136 7137 7750 14052 15813 6215 26346 7658 362.2097@11.47 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.2484@11.477175 6612 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4048 1 1 1 1 1 3193 1 1 1 1 1 D1-2-Hydroxymethylethisterone - 11.482383 64569 69629 63733 68962 65662 60847 71494 63271 65436 70081 65925 77643 64720 68444 69910 73023 63627 64558 69413 65385 63295 64364 27624 73012 58826 59813 53797 69675 51725 63926 285.2735@11.559649 22969 1 1 1 1 1 1 1 1 1 1 12765 1 1 1 1 1 18165 1 2639 1 3364 1 1 1 1 1 1 1 1 C27 H45 N3 O6 274626 1 148749 1 243012 292420 133907 264358 256163 55964 310575 239535 478818 290379 241206 165240 592531 395008 421399 130688 266688 72124 317991 131263 297783 202239 354234 175081 402684 120690 C27 H57 N O11 S2 7269 1 4266 1 7094 7734 1 7332 7036 1 8294 6517 12363 7653 6466 4348 13921 10506 10873 1 7620 1 9615 3547 8201 6345 10406 4607 10814 3458 703.3236@11.508547 1 1 1 1 1 1 1 1 1 1 1 1 4277 1 1 1 5113 1 1 1 1 1 1 1 3448 1 1 1 1 1 386.1233@11.550071 1 1 1 1 1 1 1 1 1 1 1 1 3726 1 1 7925 1 7441 4082 1 1 1 1 1 1 4677 1 7815 1 1 Stearic acid 142290 131360 1 1 1 1 1 1 1 1 145956 1 249473 211874 250780 1 1 1 206942 24178 1 1 108257 116357 1 100317 1 1 1 275699 525.3397@11.568542 1 1 1 1 1 3477 1 3931 1 1 1 1 8481 1 1 1 5977 12694 4401 1 7443 1 1 1 5547 1 8426 1 8806 1 224.1768@11.567411 2744 1 1 1 1 6556 1 1 3021 12427 2462 1 1 3355 1 1 4325 4077 4980 1 1 1 1 1 3833 1 3816 1 7546 1 330.2748@11.566506 3774 1 1 7414 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4041 1 7132 1 1 8974 5516 1 1 1 1 296.2334@11.0981655 2819 1 1 1 1 1 1 1 1 1 2907 1 1 1 1 1 1 2559 1 1 1 1 1 1 4798 1 1 1 1 1 418.2905@11.587322 1 1 1 1 1 1 1 7212 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 270.2185@11.594201 1 1 1 1 1 1 3122 1 1 1 1 3445 4512 1 3935 2950 2820 4036 4125 1 1 1 1 3121 1 1 1 1 1 1 527.3543@11.600279 1 1 1 1 1 1 1 1 1 1 1 1 5603 1 1 1 5301 9973 3705 1 1 1 1 1 1 1 5171 1 5882 1 C33 H49 N3 O3 S 17599 1 13640 41270 22170 27498 11259 15645 9029 1 13169 18184 16970 1 10564 15771 15716 34019 28402 4176 1 1 16430 8256 12936 13459 30695 15825 19921 4902 166.0478@11.664945 1 1 1 1 1 1 1 1941 1 2572 1 1 1 1 1 1 3126 3389 3268 1 2564 1 1 1 1 1 5359 1 1 1 636.3836@11.6733265 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4084 1 1 1 1 1 1 1 1 1 1 1 1 1 555.3503@11.697988 1 1 1 1 3248 1 1 1 1 1 1 1 6745 1 1 1 7087 4777 5002 1 1 1 1 1 1 1 5000 1 3965 1 212.1761@11.748377 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 300.2654@11.731202 2910 1 1 1 1 1 1 3717 1 1 3082 1 2718 1 1 1 6854 1 4284 1 2509 1 1 1 6097 1 1 1 4735 1 593.3669@11.781723 1 1 1 1 2476 1 1 1 1 1 3233 1 6416 1 1 1 4438 4378 2858 1 1 1 1 1 4328 1 4678 1 3878 1 C30 H38 N2 O3 14466 1 11133 7019 23218 16151 13536 11818 10565 50661 12314 16779 28788 38009 22778 17189 41515 35599 7775 7124 26187 15397 6110 10969 16578 16386 39930 21210 30355 14885 C14 H21 N O3 6685 4561 6565 5444 6658 6861 8696 6268 7423 8717 5943 7883 8781 7216 7431 6687 11394 11874 8472 3841 6506 6166 6165 6398 5417 5337 8001 7399 6706 4995 594.3322@11.822066 1 1 1 1 5177 1 1 1 1 11059 1 1 5322 8581 5635 1 10799 4017 3846 1 7053 1 1 1 1 1 10238 5222 4119 1 553.371@11.8438635 1 1 1 1 1 1 1 1 1 1 1 1 3999 1 1 1 4564 6102 1 1 1 1 1 1 1 1 4705 1 5546 1 555.351@11.851204 1 1 1 1 1 5301 1 6386 4697 1 1 1 13173 1 1 1 1 12153 1 1 4053 1 1 1 7651 1 1 1 12131 1 474.2864@11.847067 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22103 2883 1 1 15296 1 1 1 1 1 1 1 C25 H49 N9 O S2 6078 1 4632 1 6780 7607 1 1 1 1 8165 6943 1 4557 6159 4730 7629 19412 11728 1 1 1 5560 1 1 4248 11999 5107 1 1 300.2626@11.848858 4070 1 1 1 4593 2317 1 1 1 1 1 2191 4373 4124 4182 3164 4837 2570 3682 1 1 1 4999 1 2563 2703 1 1 1 2501 268.1637@11.882405 1 1 1 1 1 1 1 2386 1 1 1 1 3183 1 1 1 1 1 2431 1 1 1 1 1 1 1 1 1 3717 1 284.2699@11.796295 3450 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5123 1 1 3679 17099 1 1 1 1 5108 1 1 4939 1 1 422.3311@11.881 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Lauric acid 29557 4680 15568 8962 14611 20848 14860 27580 14455 12410 17215 14961 35423 10855 19971 12504 25960 26369 24070 10716 20610 15377 23506 10864 20730 11035 18358 11647 38929 9556 285.154@11.882992 1 1 1 1 1 2522 1 2927 1 1 2185 1 4212 1 1 1 2689 3732 3126 1 1 1 1 1 2610 1 2445 1 4744 1 294.1822@11.887 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 C29 H50 N2 O2 S 2955 1 1 1 1 3739 1 1 1 1 5804 1 5732 2813 5474 1 6266 11443 4194 1 4816 1 1 1 3267 1 9032 1 9685 1 298.2479@11.904342 3176 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3059 1 1 1 1 1 1 1 1 1 1 1 1 1 DL-13-hydroxy stearic acid 3534 4714 1 5597 1 1 1 1 2398 3963 5213 2827 2242 2830 4512 1 3140 6795 1 2612 5096 1 2575 4412 5041 4959 4041 5283 4787 4151 C11 H34 N12 S 8914 1 2650 5532 15242 15180 6440 7928 3816 1 16433 6722 15833 4469 11562 4788 10156 25795 9200 1 16583 1 6941 1 18767 5329 20384 5103 19531 5455 Panaxytriol 20395 25281 20735 9657 9621 11308 3468 10581 10541 10387 9031 12872 9694 11894 10190 13565 15023 11715 9717 9644 18886 13131 3962 10721 7694 12145 12613 16904 9710 10870 296.2333@12.029094 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3542 1 1 1 1 1 1 1 1 1 1 1 1 1 DL-12-hydroxy stearic acid 3152 1 5643 1 1 5560 4796 5166 6717 1 1 5084 5955 4415 4798 3934 3069 7089 4605 1807 1 4113 6063 1 1 1 4814 1 1 1 9R-hydroxy-12E-octadecenoic acid - 12.092731 1 7057 7680 4164 5003 1 5156 7337 1 5341 1 7070 1 6684 5883 1 1750 6118 6316 1 4908 6261 7835 7772 5294 1 1 1 5903 1 250.1917@12.117948 1 1 1 1 1 1 1 1 1 1 1 1 2620 1 1 1 4099 2648 4591 1 1 1 1 1 2379 1 2226 1 1 1 272.2024@12.165 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 1 294.1817@12.165 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 5-methyl-2E-tridecenoic acid 20516 1 8116 2924 3662 6967 8016 3037 5126 1 4110 1 9533 4579 3444 2897 13878 9275 8864 7740 2900 9858 10891 8128 13230 1 3291 3918 6505 1 311.1703@12.167 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 DL-12-hydroxy stearic acid - 12.187582 12243 5769 7239 7187 6689 7247 6623 6419 8013 5167 7358 5803 9049 7267 6241 4972 11937 7552 7506 6954 5417 5251 7543 6241 10059 4783 6263 6387 8652 4412 9R-hydroxy-12E-octadecenoic acid - 12.186865 7238 7028 1 1954 3622 5990 7046 1 5879 3150 4108 1 7223 1 6333 6965 9197 1 5255 3175 4092 3931 1 1 1 6373 7286 6922 3485 5131 C25 H47 N9 O6 7248 1 8116 23460 12460 11781 5984 10993 10691 47757 12465 11968 26681 11625 11721 8133 17681 29660 14060 3355 9783 27130 9863 1 12589 8012 30973 8692 30871 6399 276.2075@12.265501 1 1 1 1 1 1 1 1 1 1 1 1 2989 1 1 1 1 1 3727 1 1 1 2235 1 1 1 1 1 1 1 342.2749@12.286503 2396 1 1 1 1 3087 1 8165 1 1 2514 1 5758 1 1 1 4233 1 1 1 3035 1 5131 1 1 1 4622 1 4731 1 9R-hydroxy-12E-octadecenoic acid - 12.346562 4823 1 5078 2916 1 4230 7299 4456 3892 1 3286 5743 4985 1 1 3680 5400 6107 3444 4929 1 1 5671 4265 5329 4868 3537 6959 1 4177 226.1923@12.349554 2568 1 2837 1 1 5865 2618 1 1 6783 1 1 1 1 1 1 3198 1 1992 1 1 1 1 1 1 1 1 1 3527 1 581.3436@12.40528 1 1 1 1 1 1 1 1 1 6318 1 1 1 1 1 1 4473 3469 3301 1 1 1 4136 1 1 1 2981 1 3081 1 C26 H47 N3 O S2 1 1 1 1 1 5274 1 3941 3067 1 5047 4523 4901 4392 1 1 8194 6831 6871 1 3169 1 1 1 1 1 5389 1 6043 1 9R-hydroxy-12E-octadecenoic acid - 12.434561 7200 5436 7801 6161 5450 5516 2385 7175 4769 5321 4872 4026 4090 4571 6387 5092 7906 5384 8880 2694 4801 5766 8167 6996 5772 4143 6881 5442 5484 1 84.0324@12.45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 270.2184@12.421496 2750 2793 3601 1 1 1 2796 2741 1 1 2627 2453 2470 1 2331 1 1 2371 1 1 1 1 1 1 1 1 1 2509 1 1 705.3398@12.490623 1 1 1 1 1 1 1 1 1 1 1 1 4912 1 1 1 1 6394 4732 1 1 1 1 1 1 1 5268 1 4523 1 C24 H39 N13 171912 1 100590 1 204878 260699 92230 230543 141419 1 262484 245442 386939 156478 158114 203950 292279 547559 328458 1 140394 1 120698 58295 166511 158714 373903 210801 368465 116619 C25 H47 N15 O S2 6003 1 1 1 4715 8171 1 7769 4699 1 8161 8108 11991 5092 5428 6714 9158 15243 7753 1 4694 1 4222 1 4945 4799 11485 6864 11255 1 448.0685@12.49863 1 1 1 1 1 2957 1 1 1 1 1 3767 1 1 1 1 13559 6950 5170 1 4877 4664 4397 1 1 1 4786 5261 3375 1 509.3464@12.528381 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2249 1 1 1 1 1 1 1 1 1 1 1 1 252.2073@12.543915 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2882 2688 1 1 1 1 1 1 1 2989 1 1 1 84.032@12.569 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3-hydroxy-hexadecanoic acid 4145 3487 3657 2855 2611 3374 4406 3090 1 3086 2731 3274 3339 2954 1 1 4887 1 2594 2400 3728 1 3319 1 2668 1 2897 3255 1 2220 416.3258@12.6131935 1 1 4854 1 1 1 1 1 1 1 1 1 1 5387 1 1 9155 8318 1 1 1 1 1 1 1 1 10495 1 1 1 226.1919@12.638 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 595.3798@12.645 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 490.2871@12.621478 1 1 1 1 1 1 1 1 1 1 1 1 4231 1 1 1 5740 7715 4506 1 3820 6033 1 1 1 1 3921 1 1 1 1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy 3983 1 1 1 4346 5942 4198 5764 3798 1 8215 3850 7282 1 6539 3872 6199 12806 5087 1 6634 1 3449 1 4738 1 12835 4169 12596 3927 438.3304@12.691485 1 1 1 1 1 4080 1 1 1 1 1 1 3497 1 1 1 1 4388 2953 1 1 1 1 1 1 1 4757 1 3686 1988 C27 H41 Cl N4 O2 3582 1 7232 7247 4322 8133 9188 7751 7406 9443 6718 6397 5946 10113 8149 10966 5637 6746 6797 7348 2322 7483 6087 6214 7659 9061 8784 6485 14518 6102 2E,5Z,8Z,11Z,14Z-eicosapentaenoic acid 5273 1 3460 1 3369 3659 2920 1 8672 1 7302 6704 7956 8584 10518 5234 12283 12800 10459 2290 1 3567 7463 3878 8850 1 6156 6436 6432 1 668.3523@12.703 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3beta,4beta-Dihydroxy-5beta-cholan-24-oic Acid 1 1 1 1 2826 3053 1 4440 1 1 1 1 4740 1 3452 2503 3507 5618 7391 1 1 1 1 1 2862 3951 4835 1 4699 1 240.0663@12.791349 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4395 1 3395 1 3223 3348 1 1 1 1 4074 4575 1 1 4'-Apo-3,4-didehydrolycopene/ (4-Apo-3',4'-didehydrolycopene) 5056 1 1 1 5636 7886 7246 5997 1 1 7857 3200 8385 1616 4610 6505 1 4599 7377 1 6203 1 5219 1 6475 5530 21799 8262 4460 1 438.3325@12.81171 4258 1 1 1 1 1 1 1 1 1 4552 1 3470 1 5945 1 3560 6697 3646 1 4551 1 1 1 1 1 11070 1 7988 1 Lys Trp Arg 5505 8004 3228 1 7530 4917 4692 5042 5434 3875 8248 4116 6162 6023 5581 4241 9512 6805 8203 5467 4489 4925 7980 11510 9517 5783 5770 4586 1 7362 610.4977@12.823822 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5509 1 3742 1 3508 1 4944 1 363.1993@12.823454 4021 1 1 1 1 1 1 1 4225 1 6399 1 1 1 1 1 3757 4915 6589 1 1 1 5306 1 9008 1 6963 1 10864 1 9,12,14-octadecatrienoic acid 140098 1 70563 1 5808 46977 62648 48196 134430 3948 171900 25452 74192 55272 42866 23261 91188 133284 179764 41265 22892 24111 98167 40630 227665 11966 183385 28171 282957 31641 578.428@12.823692 1 1 1 1 1 1 1 1 1 1 2528 1 1 1 1 1 1 1 3096 1 1 1 1 1 4970 1 2386 1 6921 1 703.3788@12.824163 1 1 1 1 1 1 1 1 1 1 1 1 2773 1 1 1 3555 4205 4332 1 1 1 1 1 1 1 3948 1 3372 1 C16 H30 N2 O6 4234 1 2800 1 1 1 2396 1 4168 1 6417 1 3200 1 1 1 3133 4890 6792 1 1 1 4054 1 8437 1 5814 1 9224 1 294.182@12.823705 3909 1 1 1 1 1 1 1 3500 1 4633 1 1 1 1 1 4484 3712 5920 1 1 1 6525 1 6391 1 6275 1 6499 1 414.1984@12.824092 6542 1 4077 1 1 1 2615 1 4642 1 6917 1 1 1 1 1 2785 3924 5264 1 1 1 4286 1 4958 1 3590 1 5656 1 298.2489@12.825565 1 1 1 1 1 2253 1 1 4555 1 1 1 1 2330 1 1 2353 3835 3498 1 1 1 3325 1 5093 1 1 1 18204 1 3-hydroxy-hexadecanoic acid - 12.85509 7119 1 2097 1 1 8022 5736 5133 6226 4386 6503 6485 10397 7229 7130 6723 13829 10348 10409 1 8251 5034 4485 4463 6906 4515 12198 8369 10916 5129 3alpha,4beta-dihydroxy-5beta-cholan-24-oic Acid 4615 1 1 1 4843 6867 5367 1 3720 1 4497 4487 3099 4962 2950 1 3265 14197 1 1 4729 1 3553 1 7473 1 5857 3340 5028 4024 84.0322@13.2457485 1 1 1 1 1 1 1 1476 1 1 1 1 1 1 2869 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 486.3886@12.921795 1 1 1 1 3464 1 1 1 1 1 6402 1 4749 1 1 1 2735 4071 2638 1 3661 1 1 1 1 1 7054 1 3814 1 C32 H42 O4 1 1 1 1 1 1 1 1 1 1 1 1 4046 3753 1 3837 3956 3241 3954 4627 1 4076 4063 5623 4955 4434 3539 4398 1 1 415.3288@12.921349 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3385 1 3987 3827 4140 1 1 3727 5190 1 4660 4015 9,12,14-octadecatrienoic acid - 12.907056 15620 1 9177 16440 36612 10838 8572 12152 10580 38314 17506 5150 27581 11990 7195 13243 21233 22942 34772 9377 3429 6103 21339 8872 21039 2568 18658 16833 23331 4159 565.3471@12.940977 1 1 1 1 1 1 1 1 1 1 1 1 4113 8820 3811 1 7302 7012 6601 1 1 1 3068 1 1 1 5924 3820 5092 1 3alpha,4beta-dihydroxy-5beta-cholan-24-oic Acid - 13.006597 1 1 1 1 4875 6198 5475 1 3512 1 5529 1 6350 3678 5835 3371 6120 15008 5088 1 4860 1 1 1 6665 2518 12726 1 14400 1 490.3111@13.069157 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4485 1 1 4864 1 1 1 4994 1 5469 5288 1 1 1 1 464.2118@13.088132 1 1 1 1 1 1 1 1 2862 1 1 1 1 1 1 1 2921 2972 1 1 1 1 1 1 1 1 1 1 1 1 3,9,15-Docosatriynoic acid 31961 1 27779 16613 21547 42879 34968 23971 91721 23844 60053 35890 81212 77362 64674 16903 102934 122924 61419 14681 15134 36478 47956 15609 68657 18478 55923 18423 89434 14896 678.461@13.089 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 413.2176@13.087591 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1913 1 1 1 1 1 1 1 1 1 1 1 1 1 520.4086@13.08909 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6418 4430 1 1 1 1 1 1 1 6246 1 5395 1 396.2279@13.089383 1 1 1 1 1 1 1 1 2922 1 1 1 3288 3096 2123 1 1 4922 1 1 1 1 1 1 2740 1 1 1 3442 1 314.2436@13.094231 1 1 1 1 1 2807 1 2770 1 1 2480 1 4450 3622 3241 1 1 1 3264 1 1 1 1 1 1 1 7126 1 9960 1 660.5076@13.093 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 578.4264@13.096049 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2094 1 1 1 1 1 1 1 1 1 1 1 1 C27 H56 O3 S2 5896 1 1 1 1 4836 1 1 1 1 5517 1 6788 4805 4913 1 10725 9215 6655 1 1 1 1 1 5625 1 8612 1 8962 1 Embelin - 13.117974 5166 1 4291 1 1 5000 3451 4025 5591 7196 5655 4776 6533 4636 3887 4333 8852 6423 5689 3457 6511 7165 8269 3470 6641 4780 6358 7179 7400 1 340.2099@13.164207 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3445 1 1 1 3541 1 4,8-dimethyl-dodecanoic acid 112647 25722 68863 34441 41502 62587 52943 53800 62568 39976 76282 45149 94309 57501 60721 54091 113843 116785 85338 46598 57880 54897 110526 48726 107072 46204 71820 64232 110345 40849 370.233@13.107 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 378.2773@12.824921 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8669 1 1 1 1 1 10556 1 1 2064 1 1 C23 H23 N 5092 1 5292 1 4655 5939 5347 5467 5391 3671 5316 4193 7288 5325 4375 5510 6595 9477 6583 4847 5520 5034 7328 4744 8142 4559 5403 3500 7790 4663 256.2355@13.262134 1 1 4210 3040 1 6184 1 1 4469 3614 1 1 5786 1 1 1 1 1 1 3193 1 5515 1 5417 1 1 2376 1 4481 1 478.3963@13.107882 1903 1 1 1 1 1 1 1 1 1 1 1 2117 1 1 1 1 3800 1 1 1 1 1 1 3461 1 1 1 4026 1 C12 H28 N2 O6 6751 1 5457 3339 3171 4766 4019 4209 4994 2527 5950 1 6573 4891 4988 3888 5176 7290 6401 1 4164 3064 6397 4470 7838 4448 4260 3648 7444 3456 364.1821@13.10993 5629 1 4742 2666 1 3293 3152 3012 3114 1 3287 1 3271 1 1 1 1 3047 1 1 1 1 1 1 1 1 1 1 2443 1 560.4783@13.281903 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3326 3196 1 1 1 1 4197 1 1 1 1 1 1 1 284.27@13.080111 6172 1 1 1 4066 1 1 6719 1 1 4258 1 1 1 1 4692 6995 6017 7978 1 1 1 1 1 4272 1 1 1 8556 4247 326.1906@13.11 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 450.3174@13.110454 1 1 1 1 1 1 1 1 1 1 1 1 3863 1 1 1 1 6804 1 1 1 1 1 1 1 1 4574 1 6975 1 222.1599@13.118 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 304.2382@13.27969 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 507.2965@13.13436 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4990 1 1 1 1 1 1 4808 1 1 5053 3495 C13 H32 N4 O6 1 1 1 1 1 1 1 1 1 1 1 1 1 3652 4017 4561 4400 3572 4495 3849 7151 9321 5875 7010 4873 6482 7094 5327 6073 6518 C37 H46 O12 86648 6956 100920 14575 72236 77112 83498 71306 51093 64366 64691 70682 113030 84316 110658 52357 177805 108801 185834 17202 45323 19915 44130 16845 36163 34243 10295 56260 77785 33641 672.2717@13.222036 1 1 1 1 1 1 1 1 1 1 1 3748 6274 4286 6104 1 17981 7162 12546 1 1 1 1 1 1 1 7841 3435 5129 1 C36 H45 N O13 4307 1 4851 1 6903 7327 9702 9111 7016 7965 10213 9556 17599 10982 13080 7688 28294 18939 28619 1 8671 3463 9587 1 7880 5598 19150 10067 14446 6276 298.2483@13.192075 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13439 1 1 1 1 1 1 1 1 1 1 1 26183 1 890.5176@13.26001 5252 1 1 1 1 1 4201 1 1 1 1 1 4047 4630 1 1 14674 6836 13740 1 1 1 1 1 5396 1 1 1 2643 1 222.16@13.26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 284.2698@13.223972 4934 1 1 1 1 1 3009 1 1 1 6603 1 1 1 1 1 8279 1 1 1 1 1 1 1 7777 1 1 5113 5340 1 361.222@13.266 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 972.796@13.267 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 586.4957@13.270937 7226 1 1 1 1 1 3491 1 1 1 1 1 1 4604 1 1 16536 5051 5919 1 1 3061 5201 1 8426 1 1 1 1 1 C14 H22 N12 O2 14202 1 6017 1 3365 4634 7064 1 4678 3006 4251 1 4533 5368 1 1 9098 5880 6671 2306 1 2305 3900 2919 7775 1 1 1 1 1 530.4282@13.27033 8598 1 1 1 1 1 4392 1 1 1 1 1 3068 5018 1 1 13914 6502 8056 1 1 1 2736 1 15546 1 1 1 1 1 806.623@13.564547 20606 1 1 1 13477 1 11463 9953 1 1 14053 9736 1 7024 9475 7029 1 1 7925 1 1 1 1 1 7120 1 1 1 1 1 700.5813@13.268 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7-palmitoleic acid 323981 1 119545 5522 68634 118849 1 28284 119192 1 103576 31060 131975 194092 50923 32314 476284 211595 263406 105770 32475 116288 169698 114492 381848 1 1 38239 101276 15489 396.2497@13.268514 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4226 1 1 1 1 1 598.414@13.269 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C15 H34 N2 O S2 12360 1 6023 1 4193 6587 8002 1 6189 3736 5531 1 6791 8797 3307 1 12245 8898 10891 6094 1 5161 6945 7080 14630 1 3144 1 5887 1 312.1751@13.268595 1 1 1 1 1 1 1 1 1 1 1 1 1 4592 1 1 8446 4136 4681 1 1 1 1 1 7744 1 1 1 1 1 764.5793@13.269 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 326.1899@13.363321 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6592 1 1 1 1 1 1 1 4668 1 1 1 1 1 62.9956@13.269 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 420.3153@13.270631 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4855 1 1 1 1 1 1 1 1 1 1 1 1 1 350.2076@13.27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 339.2007@13.272159 12093 1 5952 1 5285 7476 10354 1 8944 4072 7189 1 8906 10386 4597 1 23360 13415 14424 7055 1 5700 10122 5778 18350 1 4014 1 8728 1 666.4017@13.27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Embelin - 13.381417 4906 1 1 1 7454 8394 6406 10426 4647 5015 5719 7227 5026 5533 6978 6769 12847 5224 10079 3215 1 5530 8138 1 10523 5210 5829 8259 8100 5859 450.3174@13.275178 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4347 3850 4177 1 1 1 1 1 1 1 1 1 1 1 C23 H44 N10 O2 9501 1 6125 1 1 1 6749 6206 6553 1 5078 6435 1 5583 1 7735 7213 1 7696 4936 1 1 13466 1 9170 6019 1 7259 6005 1 466.3627@13.155436 1 1 1 1 1 4566 1 1 1 1 1 1 5396 1 4044 1 1 13615 1 1 4057 1 1 1 1 1 6906 1 23049 1 580.4425@13.293 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C34 H56 O S 5297 1 1 1 4273 3664 6148 1 5216 1 7386 1 4849 1 3916 4574 8023 6216 8665 1 5129 1 1 1 1 5114 5633 3994 8598 1 507.2957@13.305437 1 1 1 1 1 1 1 1 1 1 3069 1 1 1 1 1 1 1 5161 1 1 1 1 1 1 1 1 1 2925 1 636.5096@13.306 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 372.2255@13.312216 1 1 1 1 1 2764 1 1 1 1 3517 1 4067 3497 1 1 4019 5833 5679 1 1 1 1 1 4641 1 3232 1 4023 1 630.4597@13.308 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4Z,7Z,10Z,13Z-eicosatetraenoic acid 68348 1 38980 15134 28853 82643 54336 35410 47542 25555 90243 26121 110422 103282 56960 33533 140415 155891 158378 26358 24321 24549 71036 27957 114064 23129 94827 37993 112454 20455 389.2155@13.312182 1 1 1 1 1 1 1 1 1 1 1 1 2415 1 1 1 1 3350 3138 1 1 1 1 1 1 1 1 1 2524 1 440.2127@13.312601 1 1 1 1 1 1 1 1 1 1 2526 1 2448 2234 1 1 2946 4344 3859 1 1 1 1 1 1 1 1 1 1 1 7-palmitoleic acid - 13.36762 12053 5303 9518 32490 6301 11049 171020 5490 7321 62638 8732 4891 8911 9558 7679 6942 14380 1 9753 5844 6515 5791 11056 8443 7788 15110 54532 8037 9288 3973 4,7,10,13,16-docosapentaenoic acid 10975 1 7334 1 1 13014 3272 5132 11922 1 11777 5413 12483 14191 9795 3604 4398 22102 21095 1 1 1 9583 4816 11922 1 13233 5125 16897 1 C24 H40 O S 7680 1 6055 2235 5548 7097 5867 5760 5048 3707 6122 6224 9056 8444 10207 6392 13950 12036 10680 3235 5148 4112 7224 3025 5770 4205 13625 6793 13652 4105 366.2517@13.434992 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 832.5822@14.095833 13131 4944 1 1 1 1 1 1 1 1 4312 1 1 1 1 1 1 1 1 1 1 1 1 1 5586 1 4425 1 1 1 254.2227@13.3790245 1 1 1 1 1 1 7974 1 1 5654 1 1 1 1 1 1 1 12461 1 8948 1 1 1 1 1 4052 7161 1 1 1 Isopentadecylic acid 5287 1 6904 1 3688 4798 1 1 4645 1 5091 5123 2289 4104 4559 4254 6120 5840 4399 2893 4929 3779 7085 5351 4586 3887 4347 4254 7267 3898 464.3467@13.483848 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4922 12484 1 1 1 1 1 1 1 1 8031 1 9190 1 454.3622@13.488486 1 1 1 1 1 3666 1 1 3195 1 4529 1 1 1 3789 1 1 10741 5608 1 1 1 1 1 1 1 13453 3392 13299 1 440.3479@13.510034 5962 1 1 1 1 4631 1 1 1 1 6567 1 4475 1 5495 3317 5039 10743 4450 1 7295 1 1 1 1 1 12147 3271 10084 1 232.9374@13.496 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 368.2511@14.010024 1 1 1 1 1 1 1 1 1 1 1 1 5764 1 1 1 5615 4401 1 1 1 1 1 1 1 1 6506 1 4876 1 281.9646@13.497 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 484.2006@13.503176 1 1 1 1 1 1 1 1 3973 1 4902 1 1 1 1 1 1 3206 1 1 1 1 1 1 4388 1 3849 1 5005 1 62.9955@13.500059 1 1 1 1 1 1 1 1 1 1 2862 1 1 1 1 1 1 2822 1 1 1 1 1554 1 2647 1 2822 1 4158 1 D1-2-Hydroxymethylethisterone - 13.49303 4839 1 5151 1 1 3140 7380 4316 7649 4672 9838 1 7276 3533 3379 1 9936 10822 9228 1 1 1 8385 1 11550 1 14117 3430 17100 1 188.948@13.499 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 316.2153@13.500565 1 1 1 1 1 1 1609 1 1903 1 8811 1 1 1 1 1 2671 6964 6527 1 1 1 2147 1 9870 1 7832 1 14773 1 448.3509@13.558075 1 1 1 1 1 2287 4000 5160 1 1 6597 1 2384 1 2698 1 1 4975 4805 1 6900 1 1 1 4793 1 6795 1 8784 4910 2-Hydroxyethinylestradiol - 13.500651 1 1 1 1 1 1 3961 3676 9420 3306 11997 1 1 3268 1 1 10387 10781 9471 1 1 1 1 1 14967 1 11942 1 18487 1 13E,17-octadecadienoic acid 1618525 1 1150870 1 437977 877770 1271647 609563 1488352 1 2202326 295236 1075779 786129 574700 1 1525492 2056454 1988122 393443 1 1 1407482 385272 2282845 1 2004428 324569 2717718 300493 566.484@13.499 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 341.2091@13.498096 1 1 1 1 1 1 1 1 1 1 3117 1 1 1 1 1 1 1 1 1 1 1 1 1 3409 1 1 1 1 1 C14 H34 N2 O6 49223 1 1 8712 16525 31126 42456 20398 46581 15697 68288 11237 36055 1 20548 11250 48531 63560 61545 16287 10394 8466 44267 15943 71957 1 63691 11136 81995 10803 298.1586@13.500617 1 1 1 1 1 1 1 1 1 1 3706 1 1 1 1 1 2896 3445 2653 1 1 1 1 1 3889 1 3731 1 4915 1 C37 H66 N2 O3 S2 2891 1 1 1 1 1 3969 1 4804 1 8943 1 3130 1 1 1 5261 7238 7251 1 1 1 4955 1 9860 1 7959 1 11026 1 338.1976@13.544702 1 1 1 1 1 1 1 1 3020 1 6281 1 1 1 1 1 3177 6186 5722 1 1 1 2777 1 6311 1 6364 1 8039 1 C33 H62 N2 O6 68986 1 43506 3505 11627 36385 57063 21291 71118 13093 110793 7533 47308 37564 20134 7535 73375 105209 106100 11350 6847 4620 71377 10848 124681 4502 100505 7168 144116 8780 C16 H32 N2 O6 36550 1 27000 8391 13476 25879 31665 17753 35239 13576 47156 9908 28736 23869 17326 11436 34086 44960 46037 15001 9982 10389 34441 15171 51459 8503 43760 1 52562 11135 884.6801@13.500932 6872 1 4088 1 1 3022 8166 1 10676 1 18715 1 6446 3203 1 1 11401 16958 16347 1 1 1 10454 1 24218 1 17486 1 25624 1 C35 H69 Cl N4 O2 37183 1 23189 3542 8739 22509 28979 12965 34052 8233 43422 5794 23957 21595 14055 6492 36056 43063 40376 8434 7223 4942 30568 7632 39708 4103 38436 7573 50196 6710 638.4536@13.5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 378.2777@13.467488 13658 1 1 1 1 1 1 1 1 1 23350 1 11579 1 1 1 19122 1 7878 1 1 1 1 1 6863 1 1 1 24292 1 Embelin - 13.56923 9931 1 9802 4504 6816 5460 12702 5969 14447 2554 16911 5677 11936 7290 8642 5360 14562 15864 14563 1 7199 1 13820 1 19176 6547 16296 6875 19902 6176 282.0353@13.501 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C15 H31 N3 O7 25370 1 21531 6212 12580 22137 32021 18100 35973 13524 43398 8951 31136 23138 19281 10682 38629 46315 44734 12238 11311 8057 36419 10988 46857 7944 43616 12047 50714 11215 281.049@13.501 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 476.3335@13.501 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C43 H86 N2 S3 1 1 7471 1 1 5887 7873 1 9125 1 11106 1 6941 5665 1 1 9009 1 11461 1 1 1 8756 1 11710 1 9840 1 12110 1 998.8124@13.502349 16203 1 9846 1 1 5206 5934 1 6338 1 1 1 6174 5615 4744 1 9015 10691 1 3882 1 1 11302 1 11536 1 10713 1 12590 1 466.3627@13.4602785 2733 1 1 1 1 1 1 4244 1 1 6296 1 4887 1 1 1 1 11847 3830 1 1 1 1 1 1 1 8071 1 13309 1 764.5791@13.502561 10931 1 7970 1 1 1 1 1 1 1 1 1 1 1 1 1 6400 1 1 1 1 1 1 1 9752 1 1 1 1 1 684.5493@13.502983 4708 1 1 1 1 1 3612 1 4683 1 5749 1 1 1 1 1 1 5671 5367 1 1 1 1 1 6152 1 5855 1 1 1 Arg Asn Gln 41864 1 33031 9683 14157 23778 28871 18226 28805 13643 31072 10046 20377 17323 13351 7800 20922 23317 22695 8962 6710 5124 17680 8637 21215 5242 19665 7885 20825 5861 667.4353@13.50287 1 1 1 1 1 1 1 1 1 1 3605 1 1 1 1 1 1 3491 3051 1 1 1 1 1 3969 1 1 1 4307 1 C38 H62 N4 O7 S 4887 1 4025 1 1 2963 6182 3188 6662 1 8659 1 4401 1 1 1 5881 6100 6946 1 1 1 4810 1 6931 1 5552 1 6461 1 C20 H32 N4 O S 5422 1 3022 1 1 2502 3205 1 3805 1 5111 1 1915 2593 1 1 3824 5532 5229 1 1 1 4187 1 5293 1 4744 1 6619 1 490.3589@13.477655 2836 1 1 1 13378 12887 1 4117 1 1 24444 1 21110 1 12629 1 4853 18412 1 1 10366 1 1 1 3226 1 20983 1 31102 1 C20 H38 N10 O2 4823 1 4408 5468 6296 1 8413 6038 8504 4753 6839 3856 6654 1 1 1 6239 7968 6170 4188 1 1 7609 1 10391 1 7909 1 8114 5092 300.2625@13.559714 1 1 1 1 1 1 1 1 1 1 3609 1 1 1 1 1 1 3027 1 1 1 1 1 1 1 1 1 1 1 1 280.8841@13.509 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 422.3308@13.53044 8048 1 1 1 1 8410 1 4649 1 1 13435 1 13705 1 9387 1 11310 5790 15610 1 1 1 1 1 1 1 14741 1 22011 1 281.922@13.512 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 280.8238@13.518 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C35 H41 N S 7054 1 6174 9102 7977 6767 4276 8746 5341 7676 7762 9818 9645 7379 8647 1 6257 12936 4181 1 10344 1 1 6730 8271 1 2042 8020 9803 8302 C18 H33 N3 O6 4444 1 4083 1 1 4245 3688 1 4379 1 1 1 1 4247 2999 1 4472 4925 5284 1 1 1 4656 1 4420 1 1 1 4754 1 C35 H41 N S - 13.613512 3930 1 1 5139 1 1 6073 1 8903 1 3988 1 6762 1 1 6553 1 7217 9671 4324 1 9593 8728 1 1 9783 5795 3736 1 1 326.2355@13.523882 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6834 1 1 1 1 538.4197@13.538501 3411 1 1 1 1 1 1 3158 1 1 2739 1 4426 1 2955 1 6126 4737 5384 1 5087 1 1 1 1 1 11328 1 5784 1 416.2129@13.615 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 348.2255@13.542621 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4487 1 1 1 1 1 1 1 1 10460 5771 1 13E,17-octadecadienoic acid - 13.561291 1 8780 2802 234033 1 1 1 1 1 444250 30790 4955 1 76623 32948 296326 1 35778 61212 7324 292331 236384 1 14775 28026 208074 29033 9112 48806 4036 C34 H56 O S - 13.627053 7862 1 1 1 7183 19908 6966 4339 6761 1 13820 8615 17907 7348 9432 13689 11236 12432 12648 1 15194 1 5395 1 6217 11868 54056 13604 33570 7052 610.516@13.629 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2-propyl-tridecanoic acid 3555 1 1 1 1 1 5024 4684 1 1 1 3829 5136 1 4614 4816 7679 8106 5863 1 1 1 6302 1 5183 4170 5865 4889 1 1 998.8108@13.535795 1 1 1 1 1 1 1 1 1 1 7013 1 1 1 1 1 1 1 11438 1 1 1 1 4116 1 1 1 1 1 1 1,2-di-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol 3325 1 2307 1 4511 8745 5429 6700 3539 1 10383 7586 15262 8278 14689 5333 31555 29530 27361 1 3852 1 10421 1 6624 3640 21467 6140 25983 4306 667.5411@13.637309 1 1 1 1 1 1 1 1 1 1 1 1 1933 1 1 1 4678 4075 3982 1 1 1 1 1 1 1 2877 1 3750 1 BUTACAINE 2657 1 2157 1 8176 10656 13449 12111 8369 6958 17290 15810 18217 10783 17981 9504 30313 26280 24733 1 8179 2040 16550 1 12576 10381 25176 10020 27896 9303 C24 H40 O S - 13.639401 44793 1 31871 15076 49429 66015 53729 53832 33481 24664 74602 65547 81996 58420 85869 45282 141355 119113 120708 19444 44135 22976 64850 19126 50976 43140 113171 51056 113406 34911 753.5154@13.638081 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3906 1 Stearic acid - 13.633164 1 1 1 1 1 1 6449 7443 5294 1 7252 8567 7544 1 1 4862 10069 11682 7027 1 1 1 1 1 6989 1 9304 7963 8196 7398 736.5234@13.637481 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3335 3122 2945 1 1 1 1 1 1 1 1 1 1 1 C23 H44 N10 O2 - 13.60389 7363 1 9289 1 11986 12308 13200 8630 14611 8330 12127 9701 10917 9132 13107 6464 14328 15090 12593 3810 1 6226 9942 1 9870 7089 1 10328 12420 8274 764.5796@13.640543 6938 1 7195 1 1 1 1 1 1 1 1 1 7916 1 7118 5329 9463 1 9367 1 1 1 7787 1 6383 1 1 1 1 6482 312.1756@13.535845 4935 1 1 1 1 1 1 1 1 1 1 1 6531 1 1 1 1 1 1 1 1 1 6354 1 1 1 1 1 1 1 C20 H38 N10 O2 - 13.820251 1 8733 12313 1 15712 6266 1 6857 1 3930 6401 7552 4444 1 7223 4422 6590 7757 7108 2700 4625 11385 7001 12475 6277 4851 8314 6066 6078 3203 1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy - 13.625875 5790 1 1 1 5182 7160 1 12156 1 1 9092 6580 11973 1 5936 1 9055 15607 1 1 6350 1 1 1 1 1 13290 1 12077 1 380.2739@14.09086 1 1 1 1 1 7739 1 5880 1 1 1 4458 1 1 1 5542 5156 1 1 1 1 7656 1 1 1 1 1 4984 1 6953 572.4959@13.646754 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3111 3687 1 1 1 1 1 1 1 1 1 1 3697 1 310.2077@13.648 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Isopentadecylic acid - 13.64712 6991 1 4605 3109 3967 5661 5635 4433 5193 3224 8778 3470 9141 5368 6968 5393 10950 14108 9568 1665 3766 1 8318 3947 7987 1 7783 5689 11986 4149 300.0314@13.666878 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3555 3107 1 1 1 1 1 1 1 1 1 1 1 1 1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22-oxachole 5574 1 6273 17104 5393 8360 3811 7197 17521 7339 49275 3523 3722 26100 4407 15285 41128 4796 4163 1 7765 1 19597 1 5208 18779 77437 16820 91596 9007 4,7,10,13,16-docosapentaenoic acid - 13.672926 8940 1 4722 1 1 8619 6666 5750 1 1 9040 1 13583 13603 5971 1 14686 16224 11631 1 1 1 5767 1 7918 1 7851 1 11788 1 C35 H41 N S - 13.694716 4482 4491 5806 1 5745 5593 10734 5990 5974 5297 4915 5351 1 5508 6638 5463 6027 1 6816 5510 7352 6052 6260 5019 5249 6232 7533 6762 8527 5519 538.4196@13.69145 6169 1 1 1 1 6488 1 8301 1 1 7058 1 10620 1 10592 1 5448 8331 4800 1 6532 1 1 1 1 1 12549 1 15164 1 Castasterone 7400 1 1 1 1 6407 1 6605 1 1 7014 3355 8523 1 12059 1 7033 11710 1 1 6409 1 1 1 1 1 11813 1 12343 1 256.2396@13.65802 1 1 1 1 1 1 1 1 1 1 5374 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6394 1 C23 H48 N2 O6 4031 1 1 1 1 5234 3369 8770 1 1 3927 1 6547 1 2568 1 5526 9529 4658 1 6940 1 1 1 3663 1 13704 1 7957 6644 5Z,11Z,14Z-eicosatrienoic acid 8763 1 7327 1 3378 1 6236 1 1 1 13057 1 11661 1 7873 1 17856 1 1 1 1 1 1 1 7397 1 1 1 11759 1 C32 H52 S 11120 1 1 1 9106 10704 7644 16925 7372 1 13352 9830 25140 1 24935 5579 14654 22364 9200 1 15644 1 8345 4017 23892 7111 3160 4234 17365 5889 14-methyl-8E-hexadecenoic acid 9746 1 6071 1 1 5586 5803 1 4407 1 7271 1 9774 4787 5127 1 13883 13430 10557 2536 1 1 7256 2868 10502 1 5107 2610 9222 1 1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22-oxachole - 13.823613 15578 1 4971 13060 16936 33121 21752 18506 10884 1 40934 14415 34704 15310 22847 7683 26250 52343 19073 1 21572 1 10805 1 17687 10982 52282 8632 53055 14339 306.2537@13.770018 1 1 1 1 1 6042 1 4247 4845 1 1 3179 1 15022 1 4113 3356 16209 12113 1 1 1 9914 1 1 1 10830 3682 1 1 560.4015@13.842103 1 1 1 1 1 1 1 1 1 1 5264 1 4542 1 5697 1 1 7320 1 1 4169 1 1 1 1 1 14397 1 6305 1 C27 H58 N2 O8 44469 1 15326 14027 27961 38622 33402 61530 24119 4571 73203 28201 74652 13594 82611 29474 65674 103232 34182 3371 65425 1 16019 1 23061 25439 196376 32305 104332 27610 C24 H48 N6 O3 29773 1 14107 17245 38836 42374 40619 45202 38088 7005 69451 38622 70356 22743 76542 28554 67036 100595 31111 3223 56594 4584 7510 1 5830 34132 37950 31753 87808 36214 C27 H50 N2 O S2 6817 6072 5990 5897 5194 5627 4276 5419 5002 3826 4120 4684 5069 5967 5886 5516 5770 6375 5519 5281 6333 5206 4485 6543 4257 5760 5109 5318 5464 5452 C29 H43 N9 O3 20618 1 1 9489 15894 1 18769 13010 13653 23476 20487 12586 57755 44718 111548 51441 40928 70733 94704 36064 14148 7550 5716 19747 10747 14029 28883 39876 75786 45062 C40 H62 S 5247 1 1 5307 4851 8823 6516 10648 4270 1 10599 4552 10910 1 6444 4571 7553 18952 6596 1 6966 1 4644 1 3521 1 15619 4281 15447 6025 541.2754@13.914476 1 1 1 1 1 1 1 1 1 1 1 1 4783 1 2388 2498 6758 6962 5979 1 1 1 1 1 1 1 7938 3058 6033 1 C28 H56 N6 O4 18223 1 4321 8259 9971 27058 15028 15240 9665 1 23725 10452 21763 4653 26032 17925 29252 38481 10499 1 22575 1 9222 1 10106 8113 57217 18739 49431 12858 306.254@13.986239 1 1 1 1 1 1 1 1 1 1 1 1 1 2677 1 1 4960 1 2371 1 1 1 1 1 1 1 1 1 1 1 C24 H32 N6 3611 3665 3699 3505 3899 3987 4210 4063 3773 3879 4122 4467 4532 4531 4475 4369 4639 4489 4656 4537 4686 5135 4962 4722 5218 4606 5177 4296 5044 5059 4,7,10,13-docosatetraenoic acid 6233 1 3206 1 1 6194 3887 3728 3362 1 6740 1 9399 7887 4053 2495 12814 12290 13468 1 1 1 5014 1 6372 1 7493 1 10173 1 C17 H39 N7 O2 5886 5618 5306 4566 5076 4448 4849 5043 5031 4765 4184 4533 5361 5753 6827 6113 4585 5354 5301 5163 5500 5046 5057 5807 4641 5272 4568 4729 5315 4779 C32 H52 S - 14.057557 14171 1 4770 6661 12430 1 14311 14543 14815 1 23256 13996 25779 7340 32040 11679 28132 33571 13190 1 24960 1 4431 1 8966 12566 175028 10740 35950 13197 Desmosine - 14.067394 1 1 1 4264 1 10177 8343 5506 6510 6752 7877 7714 19599 19087 9932 14776 33015 37718 29984 1 6283 1 3059 1 1 10779 34617 18454 24599 6840 565.3476@14.058629 1 1 1 1 1 1 1 1 1 1 1 1 5156 4815 1 3845 8864 9712 7246 29558 1 1 1 1 1 3105 9440 4908 6462 1 448.3513@13.939761 1 1 1 1 1 4827 1 10721 1 1 1 1 6521 1 5125 1 24254 4569 4477 1 4719 1 1 1 3412 1 9499 1 14598 1 363.2365@14.173667 1 1 1 1 1 1 1 1 1 1 1 1 4014 4618 4684 4381 1 1 1 3092 3598 3354 3990 2682 3403 3330 1 1 1 1 C36 H60 O S 28443 1 6108 8860 9686 24085 15823 22318 13454 1 33321 12148 31566 1 44867 13660 45784 57971 17450 1 31355 1 9751 1 9371 10309 76938 16302 63613 12004 781.5706@14.182077 6848 1 6236 1 1 1 1 1 5866 1 1 1 1 1 1 6180 1 9133 7134 1 6270 7881 8613 1 6670 1 9260 7470 3189 1 466.3128@14.141231 1 1 1 1 1 1 1 1 1 1 1 4422 1 1 3367 1 11390 7149 5960 1 1 1 1 1 1 1 1 1 1 1 C31 H65 Cl N4 O4 11444 1 7355 13208 8456 22527 9550 26653 13145 1 30088 13367 47139 1 16052 13941 29032 63318 17844 1 10180 1 18137 1 8788 6652 76139 14795 51469 23822 Teasterone 7158 1 1 1 5126 8646 3941 11896 1 1 9342 4773 7208 1 9083 6608 14022 9284 6945 1 7705 1 1 1 1 1 32414 7749 38471 3570 390.2974@14.163308 1 1 1 1 1 1 1 1 1 1 1 4201 2908 2560 2430 1 5138 4738 4777 1 1 1 1 1 1 1 5355 1 5433 1 C18 H39 Cl N4 O2 22538 18198 18226 17304 1 26446 23023 1 20483 22493 25142 1 1 26144 32144 19096 37289 34686 27901 1 1 1 1 1 20900 25379 28467 29602 29840 15944 TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 14866 1 14670 10681 15266 15005 13429 16466 16085 17662 12165 13288 1 16039 14323 14874 14133 15981 15628 6761 12706 12660 13464 12378 11954 1 15041 14288 12485 11453 322.2436@14.164 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D1-2-Hydroxymethylethisterone - 14.157091 2358 1 1 1 3518 5018 3579 4458 4325 3571 5332 4375 5498 4583 5292 1 6741 7150 5990 1 1 1 5608 1 4145 1 6832 5008 5412 4410 C43 H68 O 1 1 1 1 1 8338 8234 1 1 6076 10424 2527 11369 4189 4009 8306 9602 7961 15077 1 5560 1 9637 4606 1 7720 13197 2302 14857 7092 C33 H69 Cl N4 O2 22401 8173 16632 12337 15361 25472 20746 21499 23337 17521 27962 18496 31649 34025 32478 26245 38839 37068 36640 15551 21339 15431 25862 16658 22458 19682 28032 23699 33215 20919 518.3938@13.862469 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3962 1 1 1 1 1 1 1 1 1 1 16195 1 C11 H30 N6 O S2 5049 1 5807 4447 5882 7954 6368 6115 7474 5995 8095 7659 7504 7147 7965 6164 10730 13223 9257 1 1 4968 7248 3710 5072 1 9667 8654 8882 5081 Stearic acid - 14.151329 6188 6484 6515 8755 8738 1 1 7273 9467 8834 7198 1 1 9295 9405 8098 8330 10086 8799 6554 7827 8446 7747 1 9393 10297 8600 10665 7548 7863 292.2157@14.167021 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2622 2396 1 1 1 1 1 1 1 1 1 1 1697 1 474.3658@14.091581 1 1 1 1 1 7533 1 1 1 1 4614 1 3185 1 1 1 4391 7409 1 1 1 1 1 1 1 1 5695 1 5888 1 256.8787@14.166 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2-Hydroxyethinylestradiol - 14.172573 5665 1 1 1 4865 6650 5814 4935 4431 4304 7059 1 6698 6188 4906 5393 10338 9918 8086 1 1 1 6423 1 5911 6518 7302 1 8319 4413 C32 H52 S - 14.172506 13892 1 1 6332 7685 37152 15209 9373 15585 1 20786 11620 22248 10834 18472 18505 23717 23756 24032 1 21069 1 9582 1 8277 15600 76624 20116 52941 11298 C13 H31 N3 O7 17237 13331 18571 16888 22299 25664 22876 24545 27682 22637 31571 23691 29799 33313 31077 27869 35898 36335 35334 20918 25991 25017 30729 21804 31691 28424 33229 30326 33971 25952 2-propyl-tridecanoic acid - 14.184761 677954 1 608545 1 1 735349 671498 658795 752183 1 816351 1 970995 1038935 862694 716696 1247856 1254062 1037980 482830 1 1 772993 1 696533 1 898968 777180 992078 1 C33 H62 N2 O S 29518 10555 24794 16098 22122 34592 35373 42515 36241 25779 40026 26743 52178 65137 57837 38495 72915 71481 60499 23714 34765 23163 42587 24838 36711 31048 50060 38809 57325 31382 602.4512@14.170352 1 1 1 1 1 3054 2533 1 1 1 1 1 4150 3993 4508 1 5716 6722 1 1 1 1 3571 1 1 1 4745 3351 5612 1 812.6786@14.170924 1 1 1 1 1 2863 2026 3035 3786 1 4549 1 5125 6730 3280 3419 10552 9476 7144 1 1 1 2970 1 4001 3031 5308 4063 7030 1 C14 H32 N2 O6 24702 16004 22203 20368 21491 25638 22820 25720 25934 21792 26642 2902 3235 36492 32262 27491 39638 38545 34540 3278 23769 21021 4385 22554 26872 23409 31381 27690 34247 24802 62.9957@14.169408 1 1 1 1 1 1 1 1 3159 1 3015 1 3240 3482 3241 1 4551 5113 2836 1 1 1 3142 1 1954 1 3511 1 3302 1 764.5791@14.18107 28671 1 1 1 1 1 1 1 15473 13349 1 13658 1 1 1 1 23192 23409 1 1 1 23412 1 1 1 1 1 1 19361 1 Monensin 3880 1 3724 1 2899 3706 3706 3696 4495 3232 4552 3811 4225 4228 3588 3377 4934 1 4029 1 1 1 1 1 1 1 3797 3798 1 1 C41 H86 N2 S3 10002 4712 9311 7802 8957 11536 10948 10908 11928 11289 12571 11107 13821 15456 13279 12563 16969 15982 14903 6216 10704 9808 12865 9564 11900 10559 13112 12573 13975 10904 Embelin - 14.03012 3135 1 12389 12503 12618 16567 15488 13936 5440 14479 7065 1 6598 19257 15656 14255 11475 9640 10302 11449 12548 15014 7527 12170 5073 15393 8357 17645 9046 1 1alpha,25-dihydroxy-11alpha-phenylvitamin D3 / 1alpha,25-dihydroxy-11alpha-phenylcholecalciferol 20425 19610 24199 24940 21415 25648 25666 23506 25160 28612 26346 25437 27731 21946 22396 23835 27542 28812 25798 9941 22701 24090 27668 20679 26229 23754 28236 28009 27872 25818 974.8126@14.175894 27013 16328 23674 15498 13440 17249 1998 14997 16155 12861 14720 13448 22578 25721 24481 23980 5087 29183 29337 19318 27228 24784 28146 24902 27000 25988 27121 21773 27162 26441 760.6157@14.138974 1 1 1 1 1 1 13991 39925 40309 35187 42496 1 1 1 25900 24743 30263 1 25273 1 1 1 1 1 19723 1 1 1 22379 19635 298.1586@14.239374 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4775 3463 3279 1 1 1 1 1 1 1 1 1 2776 1 Arg Ala Phe 24408 16614 22482 18036 18579 20847 20464 17057 21208 17865 21741 18759 18483 19873 17459 16568 19420 19178 16736 4916 11144 11566 13400 11846 12092 11717 13199 16496 14229 10567 C20 H33 Cl N2 O 5468 1 4479 1 1 5420 4820 5099 5377 4315 5524 1 1 8858 7538 6053 10253 9728 8841 3947 5005 3613 5644 3449 4859 1 7167 1 8510 5849 314.1957@14.170471 1 1 1 1 1 1 1 1 1 1 2908 2629 2949 2670 3008 1 5731 5785 3203 1 1 1 2885 1 1 1 3350 1 3519 1 450.3266@14.28533 11085 1 1 1 1 16041 13717 15727 1 1 16340 10093 18111 1 1 1 15954 17963 12871 1 11897 1 1 1 13788 1 1 19275 16856 1 398.2654@14.17152 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3948 2829 1 1 1 1 1 1 1 1 1 1 3216 1 879.6627@14.340991 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7787 1 1 1 1 1 1 1 1 1 1 827.5635@14.134377 29022 1 1 1 1 1 1 24360 1 1 18415 1 1 1 1 13062 1 1 103380 1 204673 1 1 1 1 12981 1 39986 1 1 C29 H13 N3 O17 S 10051 4878 7765 1 6479 2452 5699 6715 5232 7774 2055 1 1 4085 6371 1 5209 3914 1 4090 1 2369 5741 1 3092 1 5047 4149 6051 4133 C25 H50 N8 S 10215 1 1 1 1 11175 1 10532 9130 1 12046 1 14422 1 5190 1 9378 18338 13615 1 9905 1 1 1 1 1 13932 1 23610 1 823.6138@14.194408 18319 8464 10562 10013 8988 12538 11613 10646 11406 9673 13038 11040 5625 7005 1 1 2356 4643 1 1 1 1 1 1 1 1 6161 5514 5768 1 836.6186@14.197841 18610 17602 18141 18666 1 1 9396 18493 1 13878 20254 1 1 1 11885 18310 8559 12561 1 3649 1 1 6874 9388 7064 7248 1 11950 1 1 217.9412@14.090874 8150 4040 1 1 1 1 1 1 1 8418 3242 1 1 1 1 4300 1 1 9949 1 1 1 1 1 4834 1 1 4486 1 1 219.9392@14.067065 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4983 2123 1 1 2604 1 1 1 1 1 4537 1 1 1 1 1 C35 H64 N2 O S 7691 1 8535 1 4606 9661 8176 5455 9245 5403 9036 1 9548 13908 10316 5133 11684 12477 4968 4474 5763 1 10871 5873 9760 1 9186 5737 12524 1 389.2519@14.25782 1 1 1 1 1 1 4012 1 1 1 1 1 4377 4086 3960 1 1 5020 1 1 1 1 4721 1 1 1 1 1 4477 1 466.3618@14.130527 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8031 1 1 1 1 1 1 1 1 7383 1 2213 1 C36 H60 O S - 14.246662 19688 1 1 1 5980 9526 8482 13221 9952 1 18425 6611 23854 1 26033 1 27385 29476 14357 1 14913 1 7708 1 6499 1 35143 5937 45149 1 284.1406@14.25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 445.227@14.252709 1 1 1 1 1 1 1 1 1 1 1 1 3925 4334 1 1 1 6762 1 1 1 1 1 1 1 1 2671 1 1 1 282.8673@14.252 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 424.347@14.23153 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6206 5994 1 1 1 1 1 1 1 1 10259 1 7655 1 C27 H61 Cl N10 O2 8469 1 1 1 1 10178 6899 22754 1 1 15041 1 23712 1 11636 1 19087 37684 1 1 1 1 1 1 1 1 9500 1 39833 10198 412.3531@14.191902 1 1 1 1 1 4166 1 1 1 1 1 1 5611 1 1 4828 3070 3557 3434 1 5100 1 1 1 1 1 8338 5527 4849 1 509.2864@14.256069 1 1 1 1 1 1 1 1 1 1 1 1 3791 9487 4368 2196 10093 9209 8406 1 1 1 1 1 1 1 6608 1 4124 1 570.5144@14.25635 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3766 1 1 1 1 1 1 1 1 1 1 1 1 1 142.9429@14.255 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C38 H66 N4 O7 S 5179 1 4553 1 1 3300 5265 1 5723 1 6846 1 3736 1 1 1 7676 5262 5900 1 1 1 4683 1 4634 1 3271 1 4813 1 298.1586@14.233237 1 1 1 1 1 1 1 1 1 1 3431 1 1 1 1 1 3242 1 1 1 1 1 1 1 1 1 1 1 1 1 642.4924@14.256 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5-octadecylenic acid 1291532 1 1000486 215308 336705 908944 1184223 529506 1192148 355828 1496602 339642 1143707 896407 871507 348326 2677444 1808320 2119978 324324 342874 190519 1488202 314357 1487902 267338 1134639 372052 1837106 249743 C16 H34 N2 O6 35482 1 27638 8179 12149 27178 34684 17272 33766 11901 40725 12066 32722 28611 27480 13487 64155 48696 55206 11557 12677 8484 43937 12197 42901 10937 33168 13172 48232 10120 Embelin - 14.221526 12920 8678 12725 6505 7964 10707 12504 9584 15499 7450 15380 24720 17940 11469 12752 9412 20853 21610 18120 3722 8621 6865 15851 7889 15088 8854 16820 7405 17904 13997 2-Hydroxyethinylestradiol - 14.242135 9245 1 4439 1 1 5144 7055 1 6850 1 11219 5926 8574 6445 4191 1 16461 11876 12166 3588 4385 1 11651 1 10439 1 7772 5608 9428 1 448.3525@14.264854 1 1 1 1 1 1 1 3045 1 1 5609 1 6974 1 1 1 1 10205 4698 1 4062 1 1 1 1 1 1 1 16825 8053 C37 H66 N2 O S 49358 1 38359 4272 6502 35535 53156 16605 53920 10046 70496 8774 54419 40398 34446 10641 148654 93335 115306 9125 10096 3663 75883 9487 80909 7533 53149 10464 97462 6427 C35 H71 Cl N4 O2 28413 1 19696 1 6327 19113 24459 12062 23456 6432 33382 6874 25171 22067 21930 7025 49197 39843 45041 6059 6713 1 29645 5975 29429 5276 23476 8196 35085 1 Isoacitretin - 14.245813 9531 1 4809 1 1 6842 9391 1 8067 1 12848 1 8253 6164 6949 4292 19495 13846 13249 1 5373 1 11217 1 10743 6534 8693 4781 12490 1 283.0797@14.257 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 D1-2-Hydroxymethylethisterone - 14.2670965 6453 1 5957 1 1 7135 11179 4404 7592 4310 10694 1 7449 5137 5111 1 24322 17838 12555 1 3841 1 10757 1 11599 1 7973 3944 17692 1 760.6177@14.341578 1 1 4656 1 1 6843 46521 32592 1 24803 1 1 1 20411 22919 1 36002 31091 27488 9675 19171 1 21125 1 23331 20715 1 1 23039 20740 318.2307@14.258724 3241 1 1 1 1 1 1774 1 2080 1 5604 1 2056 1 1 1 17989 8614 10754 1 1 1 5302 1 5135 1 2703 1 9200 1 C36 H62 N8 O S 4251 1 3293 1 1 2661 4981 1 5384 1 6965 1 3696 1 2861 1 11913 8156 8982 1 1 1 6505 1 6965 1 4835 1 8139 1 890.7265@14.259027 4616 1 3819 1 1 3338 5950 1 5395 1 9701 1 6674 3053 3091 1 22375 13702 16072 1 1 1 10767 1 11291 1 6571 1 13404 1 654.3056@14.258 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C43 H88 N2 S3 15423 1 13012 1 4927 11703 15545 7443 15243 5525 17405 5222 14127 12387 12182 5014 27072 21413 23306 4514 5237 1 18706 1 18989 1 14215 6158 20141 1 232.9384@14.258 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 518.3941@14.14017 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8945 1 1 1 1 1 1 1 1 5741 1 4213 1 378.2746@14.362191 20447 1 1 1 1 1 1 1 1 1 20585 1 1 13014 1 1791 27056 24127 22364 1 1 1 19037 1 22176 1 1 4965 1 1 671.4665@14.25635 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3541 1 1 1 1 1 1 1 1 1 1 1 1 1 C24 H33 N S 23486 1 20730 5346 10182 24830 31118 17278 31509 11174 36938 11545 34648 25373 27620 13408 53787 43690 48827 11207 13237 6623 41223 13844 40972 11548 32974 13283 47067 9941 958.7149@14.258 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 62.9956@14.257821 1 1 1 1 1 1 1 1 1 1 2091 1 1 1 1 1 4631 2608 2892 1 1 1 1 1 1 1 1 1 3102 1 C40 H82 N2 S3 7189 1 6010 1 1 5707 6978 1 6726 1 7962 1 7224 5778 5494 1 12229 9588 11267 1 1 1 8756 1 8181 1 6303 1 9132 1 764.5785@14.275477 30282 1 26810 10741 1 1 14682 10907 1 7518 17889 8435 13842 1 12843 9665 1 22495 1 1 1 1 1 1 24464 1 1 12412 1 1 Phe Pro Arg 36593 1 31707 7909 12420 24093 28743 15035 27500 11852 30103 10985 21555 17612 17964 8259 27969 23395 24559 7167 6979 4377 20977 7582 19548 5114 15878 9180 20958 4816 283.9624@14.259 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 436.352@14.198328 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10547 1 1 1 1 1 1 1 1 3326 1 3958 1 C20 H50 N10 O2 S 4584 1 1 1 5234 6428 9298 4654 4547 1 7246 7890 7558 1 10376 7398 16258 10631 7252 1 4507 1 1 1 6742 9095 6396 7500 13905 1 283.0311@14.262 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 486.2146@14.259612 3002 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4781 3070 1 1 1 1 2888 1 1 1 1 1 1 1 474.3662@14.25315 8648 1 1 1 1 8880 1 5800 1 1 6844 1 13282 1 6570 1 12921 22301 5578 1 1 1 1 1 7008 1 9273 1 19483 1 283.9083@14.265 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6] - 14.246315 17404 10611 15948 10492 1 13914 18854 14533 19568 8894 17851 11975 14591 1 13809 11227 18167 17614 1 1 11386 7494 18682 9065 17230 11900 13262 11501 1 1 2-propyl-tridecanoic acid - 14.1904745 1 371487 1 478019 527763 1 1 1 1 586180 1 603452 1 1 1 1 1 1 1 24163 559394 473832 1 475513 1 605486 1 1 1 568264 781.569@14.208622 9273 1 7534 1 1 1 1 1 1 1 1 6254 1 1 6575 1 1 1 1 4003 1 1 8244 1 1 8848 7391 1 1 1 257.2424@14.2721 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2876 1 1 1 1 1 1 1 1 1 1 217.9412@14.320266 8819 3226 1 1 1 1 1 1 1 1 11375 1 13951 1 12122 8803 6278 17588 2005 1 1 1 1 1 3100 1 8946 4771 9149 1 219.9386@14.304388 1 1 1 1 1 1 1 1 5931 1 1658 1 1 1 8018 3593 5767 1 5415 1 1 1 1 1 3978 1 5843 3623 5650 1 328.2609@14.35847 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4500 1 1 1 1 1 1 1 1 1 1 1 5085 1 C20 H37 Cl O3 S3 1 1 1 1 1 5474 7704 7482 7494 1 5285 7129 12854 13377 11927 11414 14660 15307 14130 1 5675 1 1 1 1 10251 16332 11900 12357 9611 5,11-Eicosadienoic acid 4304 1 4045 1 1 3586 4141 1 5261 1 7266 1 5854 4863 1 1 10518 7898 7849 1 1 1 6001 1 5206 1 8333 1 11289 1 C26 H44 O S 22629 1 18023 9370 16378 24007 23823 23429 17594 14515 33741 27269 29634 26883 30898 18045 51207 44742 43861 7844 13882 6711 21907 7224 11302 16343 47220 18097 49921 17844 394.2832@14.4797 1 1 1 1 1 1 1 4467 1 1 6381 5460 5889 1 5728 1 10812 9655 7807 3409 1 1 4634 1 1 1 10822 1 12020 1 282.2543@14.369413 1 21128 1 1 1 1 1 24791 1 1 1 1 57395 1 68152 1 4656 1 1 3862 1 1 1 1 14817 15535 1 17719 1 13871 10-methyl-hexadecanoic acid 4430 1 4722 3777 1 1 4874 4750 5313 1 1 1 6148 1 5935 1 7900 7105 5882 1 1 1 5419 1 1 8520 5970 4426 6185 5791 Hexacosanedioic acid 10701 1 5074 9905 10067 13653 11221 16343 9181 1 21343 9737 24036 4145 11963 14621 17643 31445 15155 1 22122 1 9070 1 7188 8177 4388 15214 40018 12925 C31 H66 N2 O8 5615 1 1 6682 7093 4884 6309 10529 7606 1 4689 6468 7558 1 5287 1 13629 17754 4590 1 9983 1 6550 1 1 1 18855 6825 15692 6212 606.242@14.579564 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9993 6424 1 1 1 1 1 1 1 1 1 1 6912 1 584.2605@14.602039 5468 1 1 1 1 1 5565 1 1 1 7991 1 30048 1 1 1 94346 65574 13397 1 1 1 1 1 1 1 8771 1 69437 1 983.9934@14.644161 1 1 1 1 3677 1 1 5423 1 5944 1 1 4189 6620 1 1 4669 3101 1 4193 6304 7797 1 2682 1 1 3719 1 1 1 806.9897@14.525529 27912 15991 1 16630 27643 29122 1 24293 26786 47028 19240 1 29510 55930 1 25375 22551 19531 1 11112 1 32288 13072 1 12873 16215 33275 14591 1 9009 920.7118@14.698432 8538 1 1 1 1 12517 1 1 1 1 14162 9954 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14417 1 1 9899 510.3363@14.691 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 324.2259@14.439134 1 1 1 1 1 1 1 1 1 1 1 20540 29047 1 1 1 3577 1 3671 8330 1 1 24491 1 1 1 2647 1 3639 1 Isoarachidic acid 5267 1 4341 1 7715 5512 7083 7179 6427 6426 8109 7594 11352 8167 11089 12020 10984 12844 12497 2953 7557 1 6001 1 6175 7027 10704 7306 15009 11413 1alpha,25-dihydroxy-11alpha-phenylvitamin D3 / 1alpha,25-dihydroxy-11alpha-phenylcholecalciferol - 14.59837 12743 1 22630 13352 23953 16448 25582 22628 15346 15936 32220 24137 25167 28817 26410 18124 29614 26719 33897 13365 20615 13323 19442 1 15685 19820 27864 22954 25421 21110 723.6014@14.6996155 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3914 3897 3665 1 1 1 1 1 1 1 4117 1 4190 1 C19 H36 N10 97922 5064 107907 63870 107057 183245 206668 203870 131311 104440 271007 262825 237142 176138 234975 156801 515389 416373 394644 52548 104230 35785 179986 56170 78318 155882 434536 168178 424352 156209 C17 H39 Cl N6 O2 5960 1 8538 9308 9408 17529 39040 41133 24015 17192 51532 50335 42588 15424 47985 28248 109696 94413 71180 1 15626 1 37803 4184 15501 33129 102454 32212 101559 31285 282.2543@14.518519 1 1 1 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 1-(13Z-docosenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol 1 1 1 1 3397 7930 8357 9343 4967 1 13945 12166 14179 8337 13979 7122 31260 26771 25050 1 3918 1 8766 1 1 6571 31034 7308 31094 8782 2-propyl-tridecanoic acid - 14.700806 6226 1 1 1 1 1 13180 13588 1 10246 18846 18808 11849 11476 15100 13122 28168 23017 20647 1 1 1 13155 1 7782 13544 28527 14439 25914 14782 326.1897@14.6981535 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7338 1 1 1 1 1 3095 1 1 1 6739 1 1 1 878.6648@14.467001 18958 9621 36237 32088 24971 27593 17457 26306 36672 26746 29054 17669 25072 27623 26816 18037 31229 22923 28296 12782 12846 13908 11331 10993 9771 15584 22044 22564 21479 21539 Loroxanthin ester/ Loroxanthin dodecenoate 20569 1 16830 1 1 1 14100 15250 10623 11596 18381 15615 19741 1 21177 15255 32761 33203 34604 1 1 1 1 1 13555 17641 34270 20100 34834 20813 836.6183@14.563954 10891 1 22666 12272 1 1 13521 16028 1 10449 1 13466 9547 1 10004 8988 14278 10843 12896 5130 1 1 6958 1 1 1 7759 8319 1 1 806.6136@14.668071 59100 1 1 1 37851 1 1 1 1 1 1 1 1 26839 1 6428 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10-methyl-heptadecanoic acid 1 1 5174 1 1 7698 8146 24997 6371 7182 31473 36161 34591 5961 35313 7251 56036 61553 53485 1 1 7362 8642 1 4870 7629 65164 1 68033 7915 10-methyl-hexadecanoic acid - 14.706145 5506 1 5994 4864 5115 7561 10422 8070 11222 5786 12649 9144 14686 7334 13212 7239 19345 21471 15090 1381 6166 1 11837 4004 6123 1 17551 8517 23574 1 Embelin - 14.70403 6116 1 5919 4768 7232 8795 8867 10850 7699 5677 14374 12588 13706 9837 10961 9569 19698 16868 18288 3317 8665 1 10135 1 5655 10514 19178 11346 21764 10313 642.5742@14.703775 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4924 1 1 1 1 1 1 1 1 1 4719 1 1 1 312.1747@14.700556 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4899 1 6295 1 3406 1 1 1 1 1 1 1 7699 1 1 1 338.2417@14.700956 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2102 1 1 1 1 1 1 1 1 1 1 1 1 1 C21 H46 N4 O4 S 11445 1 13256 8595 9486 1 15733 12728 14510 17282 11653 17885 1 9871 14933 8837 20278 1 4027 5025 14849 1 1 1 12849 24420 12568 6916 1 8363 594.4826@14.616908 1 1 1 1 1 7541 6510 11493 1 1 4577 1 14473 1 10062 13011 25024 22736 9985 1 1 1 5297 1 1 1 34182 5939 24438 3786 TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6] - 14.702043 1 1 1 1 11576 1 12764 13001 1 7607 1 1 12863 1 13099 11287 15626 12932 15119 1 9784 1 9720 1 1 1 1 12177 1 1 Bilirubin 2868 1 1 16806 1 10675 28722 1 10146 1 25603 25119 79036 1 1 5580 228799 194141 81566 1 11807 13793 1 1 11055 1 31878 6513 257429 1 606.242@14.765793 1 1 1 1 1 1 1 1 1 1 1 1 6704 1 1 1 22112 18273 7090 1 1 1 1 1 1 1 1 1 25280 1 296.2692@14.763 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 426.3682@14.65917 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3945 1 4562 1 C40 H66 O S 8785 1 4259 22084 11164 23275 10006 42789 19412 1 38287 15660 53940 1 37634 4611 8927 60443 21581 1 24823 1 17247 1 12016 4575 104656 16433 81647 19802 805.5714@14.809317 22777 1 1 1 1 1 1 1 1 1 1 1 12205 1 1 1 17190 1 16109 1 1 1 4284 1 1 1 3938 1 1 12529 873.5659@14.725594 1 3791 1 1 1 1 1 1 1 1 1 1 1 1 2565 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 70.003@0.68084306 54231 1 1 1 37207 1 1 1 19470 11159 1 28633 15675 15020 26765 26713 1 1 1 4855 1 12840 26381 1 18552 1 1 13006 1 1 131.9727@0.68829954 4046 2103 1 1 1 1 1 1 4136 2403 1 1 6466 1 1 3523 1 1 1 1315 1 1 1 1888 1981 1 1 1 1 1 970.0129@0.75699204 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5123 1 1 1 1 1 1 1 1 1 1 1 1 1 867.0101@0.6903803 17031 1 1 1 1 5976 1 1 1 1 1 1 1 5283 1 1 1 1 1 4774 1 1 1 6653 1 1 1 1 1 1 181.9801@0.7733422 1 1 1 1 1 1 1 1 2785 1 1 1 1 1 1 1 1 4258 1 1 1 1 13835 1 7940 1 1 1 1 1 273.9656@0.77480966 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 957.9802@0.8061906 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34979 1 1 1 1 1 1 1 3882 1 1 1 1 1 117.9941@0.77722776 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 958.975@0.7546766 7371 1 2652 1933 1 1 1 1 10403 1 5954 1 1 1 1 1 1 1 6543 48149 6045 1 1 1 1 1 12922 1 1 6141 115.9957@0.7812857 4317 1 1 5715 6756 5644 5096 5200 1 2075 1 1 1 1 1 1 1 1 1 2199 1 1 1 1990 1 5997 1 1 1 2221 207.9799@0.80108494 2375 2996 1991 2437 4611 1336 3001 2098 4710 1741 2693 2100 1425 1756 1 1843 1764 1657 1 2548 2876 2036 4304250 2751 72871 1732 1 1401 1 1568 161.9831@0.7809761 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 99.9643@0.78965807 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 97.9672@0.8230587 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 80.9645@0.7956479 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 165.951@0.7982382 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 227.972@0.79969555 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 295.9574@0.8072306 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8395 1 1 1 1 1 1 1 187.9361@0.8022791 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 255.9253@0.8031791 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 323.9124@0.8064231 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C19 H6 N4 O17 S3 5420 6979 5867 6334 5453 5303 5733 5079 5654 5515 5647 5909 4408 1 1 5804 5033 5696 5472 5924 5692 5207 1 6115 5720 4944 5409 1 1 6044 649.8549@0.81032664 1 1 1 2010 1 1 1 1922 1790 1672 1769 1 1 1 1 1 1642 1528 1 1859 1 1 1 1 1763 1 1 1 1 1 603.9165@0.8085858 1 1 1 1171 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 717.8437@0.80915576 1196 1 1 1236 1 1 1 1 1 1156 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C19 H4 Cl2 N6 O12 S4 2528 3268 2951 5042 5507 3165 2945 2856 1 3023 2991 1 2023 5307 1 2494 1 4993 1 2961 1 2802 1235 2871 2196 2755 1 1 3072 5123 263.9828@0.81507015 1 1 1 1 1 1 1 1837 2318 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1351 1 1 1 1 1 1 763.7747@0.8151866 1 1 1 1 1362 1593 1430 1 1 1399 1543 1 1 1514 1 1 1 1 1 1 1 1 1 1251 1 1 1 1248 1 1 C23 H Cl N2 O17 S3 1959 2490 1877 1 1 2005 2469 1824 1830 2105 2026 1 1520 1 1 1 1444 1 1 1950 1 1842 1 1975 1676 2149 1 1 1 1 823.7122@0.8183281 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 765.7689@0.8152744 1 1 1 1 1605 1 1 1342 1 1496 1 1 1 1 1 1 1 1209 1 1338 1 1 1 1 1 1 1 1 1 1446 645.7863@0.81798553 1 1 1 1 1557 1 1 1 1 1024 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 815.6964@0.8179863 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 146.1044@0.8167072 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 214.0919@0.81881434 1 1 1 1 3270 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2064 1 1 1 1912 200.0767@0.81822383 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 573.8366@0.81823415 1 1 1 1 1 1 1 1 1 1 1883 1 1 1657 1 1 1 1 1 1401 1200 1 1 1302 1463 1488 1 1 1 1367 813.6991@0.8213769 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 262.0082@0.82123 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C16 H5 Cl3 N2 O8 S5 3122 13873 3407 3715 4371 4199 4027 4124 7308 3595 12257 3272 1 3748 1947 2583 3006 3061 2510 3601 2952 3186 4338 3768 3838 13343 2750 1 2523 8753 743.7062@0.8206377 1 1 1 1 1 1 1193 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 675.7226@0.82286197 1314 9381 1835 2091 11311 1 1 1 1730 1 1888 1 1459 2012 1 1 1 1483 1 2110 1 1 6575 5408 8281 1 1 1145 1 1 449.8603@0.8225781 1 1 1 1652 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1543 1 1 1 1 1 1 381.8743@0.8230017 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 633.7643@0.82244396 1 1 1250 1647 2022 1 1487 1 1 1 1 1 1 1639 1 1 1 1402 1 1 1 1295 1 1 1 1 1 1 1 1 803.6691@0.8259865 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C15 H3 Cl3 N2 O10 S5 1 1 1558 1553 2033 1 1459 1 1 1 1655 1 1 1 1 1 1372 1 1308 1 1 1 1 1 1 1657 1 1 1 1 313.8852@0.8264853 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 687.6843@0.82798624 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 735.682@0.8250424 1 1868 1 1751 1928 1650 1662 1 1 1537 1535 1325 1214 1576 1 1282 1 1397 1 1517 1 1 1 1 1418 1686 1205 1 1 1251 607.7338@0.8251058 1 1 1 3183 3908 1 3553 1 1 1 3377 1 1 3053 1 2426 2548 2516 1 1 2553 1 1 2671 3264 3191 2262 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3119 3729 3037 3309 3194 2569 2438 3423 2963 2135 3127 1 2176 3046 2677 2095 3013 2502 2991 1 1 3395 3452 2487 2282 2242 2774 173.0297@0.83820045 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 595.6476@0.8338933 1 1890 1 1 1960 1506 1919 1795 1 1 1 1585 1 1 1 1 1791 1574 1 1 2111 1 1 1 1509 1 1 1 1 1 821.4998@0.84085417 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 293.8397@0.83560693 1 6858 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4709 1 1 1 1 1 1 1 1 1 5284 813.4531@0.8429779 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 499.7804@0.84098613 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 695.5558@0.84197825 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 697.5612@0.84109974 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 376.1448@0.8377719 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 308.1548@0.84126383 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 639.614@0.8357922 1 1 1 1 1 1854 1 2307 1823 1 1 1 1 2110 1 1221 1 1 1 1 1 1 3237 1915 1 1 1 1 1 2112 629.5842@0.8392079 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1937 1 1 1 1 2310 1 1 1 1 1 1 1 817.4749@0.83870184 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1814 1 1 1 1 1 1 1 439.8379@0.8393243 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 457.7028@0.84043413 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 94.0521@0.84061855 1 1 1 1 3536 1 1 2539 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 643.6104@0.8391099 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 497.8001@0.83807015 1 1 1 1 1 1 1 2019 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 827.4945@0.84012383 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 819.4798@0.8412528 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 111.0794@0.84017813 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 242.0998@0.841869 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 805.458@0.84417266 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 803.4649@0.8433075 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 567.6096@0.84518135 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 109.0633@0.8444824 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 575.6021@0.8445898 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2956 1 1 1 1 1 1 2689 627.5788@0.8428796 1 1 1 1 2565 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C36 H71 Cl2 N7 O2 S 1 7734 5432 1 11311 7134 1 1 1 6547 3336 6703 1 1 1 4124 6767 1 1882 8486 7661 8171 6672 9172 1 1 1 5037 1 1 685.5324@0.84798604 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C29 H65 N15 1 1 3085 3411 1 3675 1 3429 2802 1 4245 1 2552 3852 2236 2581 3664 3454 2837 3450 1 3318 1 3468 1 3243 3265 2774 1 1 105.0426@0.8423111 1 1 1 1 1573 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1826 619.5562@0.8462145 14120 1 1 1 1 1 1 1 9875 1 1 1 9023 1 7559 9801 1 1 1 12771 15646 12760 18964 1 1 1 1 1 12512 15951 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1 366.1409@3.5962083 1 3291 1 1 1 1 1 2388 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 216.0618@3.6231308 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 202.0453@3.6283684 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 316.101@3.6386745 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2254 1789 1 1 2072 1968 1 1 1 1 Glucoheptonic acid 1 8294 1 5066 7388 1 1 1 1 1 5476 6955 1 1 1 1 1 1 1 1 7477 1 4978 4335 2019 7493 1 1 1 1 262.0462@3.6434534 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C16 H12 N4 O3 S 1 11166 4591 3660 9331 2995 4824 4537 1 1 5330 5591 1 5243 1 2918 1 1 1 1894 6985 4388 3611 2059 7414 5615 1 2501 1 3987 656.2313@3.6431913 1 2685 1 1 2239 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2522 1 1 1 1 1 C20 H7 N3 1 5213 1 1 5443 1 1678 1847 1 1 2173 2626 1 3646 1 1 1 1 1 1 5361 2602 1577 1 8326 3364 1 1646 1 1688 204.2073@3.6438615 1 4257 1 1 2917 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1559 1 1 1 1 1 1 1 1 1 310.1261@3.6585417 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 462.1273@3.6681085 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 1 1 1 1 1 586.1936@3.6792338 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2755 1 1 1 1 1 890.2838@3.6800702 1 1 1 1 1 1 1 1 1 1 1 1 1 1825 1 1 1 1 1 1 1 1862 1 1 4131 1 1 1 3109 1 216.0737@3.74215 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C16 H18 O S 1 1893 1 1 1 1 1 1 1 1 1799 3493 13691 2276 1 1 45380 3442 1 1 4309 1 1 1 8169 3521 10262 1 14558 1 230.0773@3.7542288 1 1 1 1 1 1 1 1 1 1 1 1 5079 1 1 1 1 1 1 1 2546 1 1 1 1 1 5004 1 5455 1 186.0511@3.7469058 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3958 1 1 1 1 1 1 1 1 1 1 1 1 1 160.0503@3.7392983 1 2992 1 1 1 1 1 1 1 1 1 2801 5798 1 1 1 9280 1 1 1 1 1 1 1 2599 1 1 1 3672 1 175.986@3.8354957 1 1 1 1 1 1 1 1 1 1 3190 5401 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 94.0409@3.870172 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 130.1588@3.8814237 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1971 1 1 1 1 1 434.1498@3.882392 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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 108.0567@4.87919 1 1 6683 1 1 1 1 1 1 1 1 2233 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 979.9806@4.8705435 1 1 1 1 1 1 1 1 1 13109 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 394.161@5.0911303 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 246.0556@5.16527 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3359 1 1 1 1 1 1 1 1 1 1 1 3213 1 1 300.1176@5.344122 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2656 1 1 1 1 1 1 1 1 1 1 1 1 1 324.0777@5.3429093 1 1 1 1 1 1 1 1 7119 1 1 1 1 1 1 1 21192 2635 1 1 1 1 1 1 4208 1 1 1 2893 1 273.081@5.343449 1 1 1 1 1 1 1 1 3205 1 1 1 1 1 1 1 11102 2641 1 1 1 1 1 1 2551 1 1 1 2950 1 542.2686@5.832165 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 504.201@5.8971705 1 1 1 1 3371 1 3600 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2845 1 1 1 1 1 452.1454@5.89879 1 1 1 1 3210 1 3198 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3699 1 1 1 3121 1 469.1345@5.8975134 1 1 1 1 4469 1 4025 1 1 1 1 1 2765 1 1 1 1 1 1 1 1 1 1 1 3241 1 1 1 1 1 685.5681@6.0342216 1 1 1 1 1 1 1 1 1 1 1 1 1 3951 1 1 1 1 1 1 1 1 1 1 9980 1 1 1 1 1 463.1815@6.1027684 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4737 1 1 1 4779 1 1 4601 1 1 1 685.5679@6.0822625 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14409 1 1 1 1 1 1 1 1 1 214.0219@6.3963003 1 1 1 1 1 1 1 3791 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 315.0369@6.5745416 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2797 1 1 1 1 1 1 1 1 1 1 1 2809 1 1 150.1039@6.5749707 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4880 1 1 1 1 1 1 1 1 1 1 1 5174 1 1 452.2393@6.6823754 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3183 4062 1 4132 4253 1 1 1 1 4411 1 5251 1 422.1916@6.7643228 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 247.9109@7.105053 8447 1 1 1 1 1 8234 7061 6927 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 406.1943@8.983535 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 508.2274@9.108136 1 1 1 1 1 8227 1 1 1 1 1 1 1 1 2817 1 8486 8053 1 1 5007 1 1 1 5443 1 5573 1 1 1 242.1503@9.496608 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2-Hydroxyethinylestradiol - 10.202765 11197 11132 9470 188930 188054 9407 181109 1 10013 1 202906 1 11956 175907 1 6820 12548 12005 10415 1 147802 139016 1 1 6038 102687 1 12066 1 1 565.3356@10.502693 45918 1 31204 1 1 46958 1 1 59269 1 1 1 1 1 39461 23929 1 1 1 27375 53221 1 1 27492 1 1 1 26102 1 1 344.1601@10.566278 1 1 1 1 1 1 2498 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C24 H39 N13 O2 30206 1 26297 10423 38860 34336 26530 32598 32205 18055 32782 30921 1 1 50919 25583 74030 5896 6067 16974 36164 16798 34365 19221 53445 21596 73411 25602 1 20826 541.6128@11.238157 1 1 1 1 3099 4282 1 1 1 1 5132 3100 1 4630 1 3770 1 1 1 1 3418 1 1 1 6183 1 1 1 1 1 342.2062@11.289953 1 1 3538 2997 1 1 3278 1 1 1 1 1 1 1 1 1 1 5237 1 1 4330 1 3498 1 1 4834 3946 1 4558 1 C25 H28 O5 1 3079 1 4276 4128 1 2736 2616 3198 4367 4922 3483 3588 3797 1 3220 1 1 1 2368 3312 3398 1 1 1 3291 4476 3303 1 3648 369.2468@11.576801 1 1 1 1 1 1 1 1 1 1 1 1 1 8852 1 1 1 1 13387 2971 1 1 1 1 1 1 1 7870 1 12480 Panaxytriol - 11.984834 3355 1 5409 3075 2873 2699 12168 3284 1 2460 2516 3551 2761 1 1 1 1654 3367 3861 2597 1 3033 14346 3978 2765 1 2777 1 2607 1 806.99@12.516328 25264 21207 31059 1 1 34718 1 1 25419 1 12721 16983 25145 17973 16703 21232 16139 1 18950 10993 14626 17082 1 14021 29471 1 16490 20831 1 27880 300.2328@13.274059 1 1 1 1 1 1 1 1 1 5993 1 2423 1 1 5170 2790 3828 1 1 1 3166 1 1 1 1 1 6153 3948 8163 1 392.2515@13.504857 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3516 1 1 1 1 1 1 368.2611@13.6336155 3759 1 2730 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3081 1 1 1 1 1 1 1 1 1 1 (22S)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a,24b-dihomo-20-epivitamin D3 / (22S)-1alpha,22,2 1 1 1 1 3296 13333 1 24888 1 17199 13786 1 29346 12878 13523 1 1 19554 15845 3640 39812 40867 20854 3874 2998 220121 957695 1 410781 3709 1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22-oxachole - 13.655915 22845 1 1 1 29265 44413 30298 25873 1 1 1 31266 44913 1 38822 1 1 79218 33391 1 28870 1 1 1 35002 1 11261 1 11841 7991 806.9898@13.7532 17776 30491 18094 1 35844 28378 22524 14727 43993 20417 36509 16711 34604 40486 28742 10816 22213 21891 1 20642 1 1 24380 14849 17448 15327 1 13738 1 22708 C20 H15 N5 O19 S2 1 2218 1 2827 1 2361 1 2637 2521 2453 3211 1 1 1 4725 1 2994 1 1 2904 1 1 1 1 1 1 1 2537 1 2756 512.4752@14.172365 9404 1 1 4714 6210 10967 1 8627 1 7400 1 1 1 1 14654 1 1 1 1 1 7745 1 1 1 10228 1 1 1 18868 7657 878.6651@14.117026 31545 1 14704 1 32908 1 33177 30156 8249 5253 36972 6765 33403 31157 29638 28939 33205 26963 27326 1 24357 21417 1 1 20864 23430 1 34085 19114 1 878.6635@14.242883 15476 1 1 1 1 28453 1 33941 33264 32459 37290 35782 24443 1 1 21782 1 29700 35605 1 1 1 1 1 26873 10673 1 17040 1 1 879.6398@14.215944 25066 21494 20422 1 1 1 22877 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 22540 1 1 1 1 1 1 450.322@14.198205 1 1 1 15945 1 1 1 9844 15672 1 1 1 1 17185 16478 16335 1 1 16810 1 1 1 1 1 1 1 1 1 1 15384 801.5478@14.1023445 8471 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 20515 1 1 1 1 1 1 1 1 1 1 1 763.5107@14.568735 1 1 1 1 8984 1 1 1 1 1 1 1 1 1 1 1 1 1 3516 1 9066 1 1 1 1 1 1 1 1 1 558.4613@14.556357 19077 1 1 1 1 1 1 5703 14404 1 1 8500 33897 23547 1 11242 1 5155 26371 1 1 1 1 1 1 12731 1 1 16767 21461 919.5506@14.664494 13890 1 1 1 20680 1 1 1 1 1 1 1 26587 1 1 1 1 1 8479 1 23618 1 1 1 1 1 1 1 1 1 871.5505@14.631808 1 116425 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14143 1 1 851.5642@14.693969 285982 178272 9064 1 317131 1 1 12518 1 1 1 1 333299 1 89953 1 57303 1 226558 75170 1 1 1 1 19491 1 10929 1 16797 1 614.5437@14.70254 1 1 1 1 1 4826 5564 1 1 1 1 1 1 5064 1 4588 1 1 1 1 1 1 4784 1 1 4801 1 5574 1 5537 304.0055@14.675605 1 1 1 1 1 1 1 1 1 1 1 1 1 2726 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C15 H22 Cl3 N15 O S5 1 1 1 1984 3065 2083 1 3091 3353 6191 1 2854 5819 5791 1967 1 1 2408 1 2806 1 1 1 2916 3357 1 3471 1 1 1 493.3669@14.585788 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3891 1 1 1 1 1 1 1 1 1 1 871.5511@14.840827 1 1 1 12799 1 1 1 1 1 3942 1 44474 14998 1 8261 26358 10152 34307 45043 1 1 1 11988 1 1 1 14871 4186 1 3121 450.3191@14.635742 4691 1 1 9619 1 1 1 1 1 9882 1 14514 1 1 1 1 1 1 12934 1 1 1 1 1 1 1 1 1 1 1 808.6139@14.740856 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 746.5536@14.858231 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 858.5321@14.914298 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 610.5601@14.891351 1 1 1 1 1 1 1 1 1 16662 1 1 1 1 1 1 1 1 3373 4170 5315 1 1 1 1 1 2661 1 1 1 121.0455@0.74017364 20614 1 1 1 1 1 1 1 17215 27364 32138 1 33464 5711 1 46572 1 1 39801 1 1 1 1 1 66761 1 1 42910 1 37932 C4 H Cl N2 O4 - 0.67553717 1 1 1 2622 4332 3416 1 3786 1 3617 1 1 1 1 1 5066 1 1 1 2245 2598 3239 2172 3790 1 1 1 1 1 5647 C14 H8 N6 O5 S4 1537 1765 1361 1501 1556 1733 1446 1414 1400 1609 1522 1541 1 1509 1 1376 1461 1410 1288 1524 1398 1 1 1687 1547 1668 1330 1418 1 1406 783.827@0.8094461 1 1 1 1915 1 1 1 1 1 1846 1 1 1 1695 1 1 1 1 1 1 1 1 1 1 1 1 1 1323 1 1 663.841@0.81105703 1236 1 1 1 1 1 1 1 1118 1389 1177 1 1 1305 1 1 1 1 1 1096 1 1 1 1226 1 1 1 1 1 1 C6 H13 Cl3 N6 S4 1658 1434 1 1478 1 1711 1 1834 1699 1949 1623 1637 1972 1319 2053 1735 1814 1867 2016 1518 1793 1780 1 1477 1809 1498 2008 2226 2068 1564 713.7795@0.81350243 1 1 1923 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 721.7951@0.8141826 1 1 1 1 1120 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 323.9059@0.8183969 1 1 1 1 1638 1 1 1 1 1 1 1 1821 1 1 1 1733 1 1705 1 1 1 1 1 1 1 1 1 1707 1 241.9359@0.81960344 1 1 1 1 1 1 1 1 1 1 1 1 1 8961 6286 1 1 1 1 1 1 1 1 1 1 1 1 7627 7078 1 C18 H6 Cl2 O S4 1 1 1 1 1 1 7070 1 6346 6235 6717 6732 5460 6492 4059 5981 6163 6326 4934 1 6506 6625 7073 6694 7002 1 5505 5424 5025 6821 C21 H3 Cl3 N2 O3 S4 2012 1 2439 2445 2958 1 1 2425 2406 2317 2306 1938 1646 2264 1 1880 1988 1986 1478 2297 1 1 2442 2027 1 1 1787 1684 1 2450 C15 H3 Cl3 N2 O11 S4 4102 1 3888 8499 5568 7524 8833 4586 1 4665 1 7284 3129 7463 2327 3414 6660 4073 3258 7453 3632 7062 8979 7429 7746 1 3736 3529 5443 1 C9 H4 O8 S4 6800 1 7510 8119 9820 1 9896 1 7688 8356 1 1 6595 8355 4791 7126 1 1 6004 1 6885 1 1 7735 1 1 7022 6833 6179 7943 301.8904@0.82439625 1 3937 1 3299 1 3326 3418 1 1 3356 1 1 1 1 1 2737 2829 3142 1 3186 3011 1 1 2812 1 1 2801 1 2357 1 679.714@0.8220113 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C15 H4 Cl2 O13 S5 2127 1 2242 1 3094 1 1 2562 2295 2911 1 1 1573 1 1419 1947 1 2285 1916 1 2095 1 1 1 1 1 2075 1871 1 2321 C3 H4 Cl2 O4 7735 8805 1 8124 1 8396 8318 8701 7700 1 8534 7434 7213 8059 5972 1 7286 7941 6836 1 7477 7972 1 1 8650 1 1 7384 1 8157 693.689@0.8293808 1 1 1 1 1731 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C12 H Cl3 N4 O9 S5 4087 5704 3959 9123 14456 5081 5784 8972 4258 4409 4815 4453 3155 4803 2413 3587 4505 4257 3295 4177 4406 4409 5794 8246 4626 9446 3695 6388 2890 4705 683.676@0.82906216 1 1 1 1 2500 1 1 1 1 1125 1 1528 1264 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 313.8827@0.8293268 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C4 H2 Cl2 N2 O3 S3 6106 1 6018 1 8964 1 7841 7866 6738 7235 7449 6799 1 1 4256 1 6309 7219 5360 1 6400 6741 1 1 1 1 5930 6033 5225 6996 615.6836@0.8300016 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 C41 H81 N3 O2 1 2760 1772 2265 3177 1 1 2421 2132 1914 1 1 1 1 1144 1446 1 1639 1 4234 1686 1 3147 1 1690 2814 1 1 1631 1 817.4312@0.8390116 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 805.4494@0.84099275 1 1 1 1 1 6940 1 1 4510 5448 6183 5781 1 5700 1 1 6199 1 5158 5648 5110 1 1 5683 1 1 6333 1 1 1 799.4284@0.8442175 1 4322 1 1 1 3333 1 1 2623 3179 3817 1 2167 3657 1702 2300 1 1 1 6521 3096 1 1 1 1 1 3000 2412 1 1 283.7993@0.843432 1 1 1 1 1 1 1 1 1 1 1 1 1 7198 5468 1 1 1 2722 1 1 1 1 1 1 1 8211 5521 6615 1 589.5831@0.84449244 1 3916 1 1 1 1 1 1 1 1 2951 1 1 1 1 1 1 1 1 4110 1 1 1 1 1 1 1 1 1 1 563.5929@0.8452027 9076 13087 9372 11238 1 1 12654 11368 7896 1 11788 1 1 1 6177 1 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27854 126618 39937 1 61419 54222 2871 1 9863 67106 66669 1 1 1 38581 75182 50162 43597 44594 45909 C5 H6 Cl3 N3 O6 S 2149 3537 15978 1 7525 1 1 2042 4354 1 1 2272 6354 2237 3867 2325 2267 1 3104 1893 5465 3725 37547 2249 3794 1 1 2122 1 1 93.0326@0.90790397 1 1 1786 5696 3852 1 1 1 1 1 1 1 1 2874 5627 4095 1 4289 1 1891 1 1 4972 6540 1 1 5870 1 1 6558 198.8954@1.0117726 1 2755 1 1 1 1 1 1 1 1 1 1 1 1 1761 1 2479 1 1 1 1 4471 1 1 2855 1 1 1 1 1 238.8612@1.0090157 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 218.9172@1.0145054 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1510 1 1 1 1 1 1 1 181.9348@1.0110158 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.0496@1.0245084 1 1 1 1 1 1 1 1 1 1 1 1 1 3723 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 286.8469@1.028003 1 1 1 1 1 1 1 1 1 1 1 1 1 4053 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2300 1 402.7512@1.0360085 1 1 1 1 1 1 1 1 1 1 1 1 1 2594 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 207.8615@1.0505052 1 1 1 1 1 1 1 1 1 1 1 1 14447 1 1 1 1 1 1 1 1 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1 1 1 1 1 1 182.9984@3.1821167 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 118.0623@3.1848423 1 1 1 1 1 1 1 1 1 1 1 1 1 2178 1 1 1 1 1 2243 1 1 1 1 1 4748 19095 1 11511 1 205.9869@3.239632 1 1 1 1 1 1 1 1 1 27602 1 1 1 17766 1 1 4075 1 1 1 3745 1 1 1 1 1 1 1 14447 14480 126.0311@3.2395353 1 1 1 1 1 1 1 1 1 5671 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 glyceraldehyde 1 1 1 1 1 2371 3951 3820 3977 3156 3575 1 1 5376 1 5066 1 1 1 3691 1 4751 1 3832 1 4566 1 6242 3594 7522 118.0624@3.455535 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6210 1 1 1 1 1 1 1 1659 1 1 1 1 1 117.0573@3.4342284 1 1 1 1 1 1 1 1 1 1 1 1 3200 1 1 1 1 2825 1 1 1 1 1 1 1 1 2855 1 1 1 C5 H4 N2 S2 25016 12332 12185 15237 15523 11659 8696 14801 11020 1 6145 1 7161 1 4716 1 6460 1 4937 3522 1 1 1 1 1 1 1 2392 1 1 182.9984@3.4522023 1 1 3009 23719 1 35801 1 22324 1 1 26819 1 1 2916 6299 3196 1 1 1 1 5001 1 1 1 52561 1 14049 1 1 1 80.9645@3.6135645 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6919 1 1 2797 1 1 1 1 1 1 1 1 1 1 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1 1 152.0489@3.9071672 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 232.0037@3.9111676 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 220.0019@4.004003 1 1 1 1 1 1 1 1 1 3751 1 1 1 3067 1 1 4686 1 1 1 1 1 1 1 1 1 1 1 1 4392 226.1671@4.0771804 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 130.0626@4.0896497 1 1 3104 1 3836 1 1 1 1 1 1 1 1 3211 3092 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 806.9898@4.094741 1 1 1 1 13442 1 1 14738 20668 14591 1 1 18566 1 1 1 1 1 1 1 1 17072 1 1 1 1 1 1 1 1 216.0085@4.1135893 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 desethyletomidate 1 11076 4482 3049 6464 1 1 4721 1 2883 1 3402 1 11922 1 1 1 1 1 2996 1 1 2433 2772 1 3809 1 1 1 3416 219.0193@4.1731873 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 246.0184@4.258194 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 222.9694@4.692229 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 86.0726@4.7552023 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7421 596.4987@13.489784 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7505 434.3603@14.180621 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7231 657.6734@0.82798374 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2772 1 1 1 1 1 1 292.0774@3.6568608 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1576 1 1 1 1 1 1 234.991@4.107838 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3079 1 1 1 1 1 1 733.4993@0.84399223 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7787 1 1 1 1 216.0643@1.4249882 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4865 1 1 1 1 370.1642@7.037151 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1652 1 1 1 1 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID 967.008@0.78090644 0.78090644 967.008 C4 H4 O S2 979.9814@0.7561774 0.7561774 979.9814 867.0104@0.7748365 0.7748365 867.0104 Ellagic acid C20 H2 N2 O18 S C14 H6 N2 O16 S2 C15 H2 O17 C20 H5 Cl3 N4 S2 C13 H9 Cl3 N2 O13 S C7 H10 O8 S3 C12 H2 O15 C9 H2 N2 O5 S C18 H5 Cl N4 O15 S3 C11 H10 O2 S5 C8 H14 Cl2 N2 O8 S2 581.871@0.8105389 0.8105389 581.871 C6 H2 N2 O3 S 2,3-Dichloro-4-(a-hydroxy-2-thenyl)phenoxyacetic acid C20 H5 Cl N2 O10 S4 C19 H Cl N2 O16 S C13 H5 Cl N2 O14 S2 114.0832@0.813143 0.813143 114.0832 C4 H2 O4 C23 H3 Cl3 O7 S C12 H5 Cl N6 O3 S4 C16 H8 Cl2 O17 S3 C17 H5 Cl N2 O15 S4 C12 H5 Cl O8 S2 C15 H8 Cl2 N4 O6 S5 C23 H Cl3 O15 S C9 H3 Cl3 N6 O8 S 571.8415@0.8157271 0.8157271 571.8415 587.8192@0.8164403 0.8164403 587.8192 C18 H3 Cl3 N6 O10 S4 457.9172@0.8160582 0.8160582 457.9172 503.8552@0.81730115 0.81730115 503.8552 C10 H5 Cl N4 O3 S4 C6 H9 Cl O6 S3 389.9311@0.8224823 0.8224823 389.9311 C12 H4 Cl2 N2 O12 S2 C19 H3 Cl O19 S4 C27 H Cl3 N2 O2 S3 C16 H4 Cl2 N2 O13 S4 C15 H7 Cl3 O15 S3 643.7881@0.81929624 0.81929624 643.7881 C15 H2 Cl2 N2 O16 S3 C8 H Cl N2 O3 S 128.008@0.81951565 0.81951565 128.008 C26 H Cl3 N2 O5 S5 755.7438@0.8177693 0.8177693 755.7438 C18 H2 Cl2 O17 S4 505.8524@0.8194315 0.8194315 505.8524 C18 H8 Cl2 O4 S5 C11 H4 Cl2 N6 O S4 C16 H3 Cl N2 O9 S5 C13 H3 Cl3 N4 O9 S3 C11 H8 Cl2 O7 S4 703.7389@0.819325 0.819325 703.7389 693.7161@0.82188034 0.82188034 693.7161 C7 H4 Cl2 O11 S C5 H Cl N2 O S 369.8776@0.82332057 0.82332057 369.8776 745.7038@0.82094324 0.82094324 745.7038 C11 H3 Cl3 N2 O10 S2 437.8652@0.8321471 0.8321471 437.8652 C17 H3 Cl3 O13 S5 C18 H3 Cl O5 S5 633.7584@0.82372797 0.82372797 633.7584 577.7905@0.82163584 0.82163584 577.7905 615.6931@0.82837313 0.82837313 615.6931 C17 H Cl3 O15 S4 C4 H4 Cl2 O9 S 737.6787@0.82546186 0.82546186 737.6787 507.8212@0.8245549 0.8245549 507.8212 681.7049@0.82493645 0.82493645 681.7049 C17 H Cl O13 S4 104.0495@0.8274308 0.8274308 104.0495 C10 H3 Cl3 N6 O5 S5 C17 H5 Cl3 O5 S5 557.7423@0.8322461 0.8322461 557.7423 549.7844@0.824507 0.824507 549.7844 C16 H3 Cl3 O2 S3 C8 H3 Cl3 N2 O8 S2 C14 H3 Cl3 O11 S5 623.7428@0.8258259 0.8258259 623.7428 C11 H Cl3 N4 O4 S4 C13 H3 Cl3 O11 S4 665.6818@0.828368 0.828368 665.6818 C13 H Cl3 N2 O11 S5 C11 H3 Cl O8 S4 659.6694@0.829264 0.829264 659.6694 C12 H Cl3 N2 O11 S5 667.698@0.8266044 0.8266044 667.698 C7 H Cl O3 S2 727.657@0.82969207 0.82969207 727.657 669.6953@0.8268885 0.8268885 669.6953 C9 H Cl3 O 233.9041@0.82822263 0.82822263 233.9041 C14 H Cl3 N2 O5 S5 601.7105@0.82778126 0.82778126 601.7105 481.7998@0.8274305 0.8274305 481.7998 599.712@0.82824636 0.82824636 599.712 C17 H2 Cl2 O3 S5 565.7764@0.825796 0.825796 565.7764 597.7027@0.82938135 0.82938135 597.7027 717.6267@0.8304804 0.8304804 717.6267 C9 H3 Cl3 O5 S2 555.7618@0.8315317 0.8315317 555.7618 547.7115@0.8288486 0.8288486 547.7115 593.6746@0.83088166 0.83088166 593.6746 543.7522@0.8275144 0.8275144 543.7522 603.7012@0.82880914 0.82880914 603.7012 C5 H5 Cl3 N4 O2 S5 539.7549@0.8284903 0.8284903 539.7549 C10 H3 Cl3 O4 S2 C3 H Cl O2 675.6588@0.8406489 0.8406489 675.6588 657.6664@0.82925 0.82925 657.6664 C10 H2 Cl2 O6 S4 C5 H7 Cl O6 S5 C3 H3 Cl3 O7 S 499.777@0.8301504 0.8301504 499.777 161.9221@0.8303461 0.8303461 161.9221 C10 H Cl3 O12 S4 591.6804@0.83134186 0.83134186 591.6804 531.7261@0.831414 0.831414 531.7261 529.7241@0.8318016 0.8318016 529.7241 587.6763@0.8323583 0.8323583 587.6763 C9 H Cl3 O10 S5 Histidine 589.6835@0.8310097 0.8310097 589.6835 C8 H3 Cl3 N2 O5 S5 C7 H3 Cl3 N2 O6 S5 Chloral hydrate 223.8753@0.8325929 0.8325929 223.8753 C16 H Cl3 O S5 C6 H5 Cl3 N4 O S5 535.7156@0.83201534 0.83201534 535.7156 645.618@0.831 0.831 645.618 C7 H4 Cl2 O2 S5 165.9187@0.83518183 0.83518183 165.9187 C5 H Cl N2 O4 S5 C7 H Cl3 N2 O2 S3 707.5922@0.8342946 0.8342946 707.5922 649.6325@0.8313704 0.8313704 649.6325 C5 O2 S4 477.7553@0.8330272 0.8330272 477.7553 467.7306@0.8349666 0.8349666 467.7306 661.6649@0.8303541 0.8303541 661.6649 605.6672@0.8299486 0.8299486 605.6672 C9 H Cl3 O4 S4 221.8778@0.83236307 0.83236307 221.8778 653.6031@0.833 0.833 653.6031 647.6362@0.83136714 0.83136714 647.6362 465.7363@0.8340913 0.8340913 465.7363 559.7177@0.833 0.833 559.7177 303.8523@0.8334987 0.8334987 303.8523 463.7392@0.83428484 0.83428484 463.7392 819.4727@0.8393293 0.8393293 819.4727 579.6424@0.83472794 0.83472794 579.6424 C10 H3 Cl3 O S5 C3 H Cl3 N2 O S3 523.6945@0.8343069 0.8343069 523.6945 581.6499@0.83384824 0.83384824 581.6499 C9 H3 Cl3 O2 S5 651.6329@0.83322626 0.83322626 651.6329 C4 H Cl3 N2 S3 583.6466@0.8339703 0.8339703 583.6466 C3 H3 Cl3 O4 S4 C6 H3 Cl3 S5 C6 H Cl3 O2 S4 525.6906@0.83454597 0.83454597 525.6906 C7 H Cl S5 C41 H82 Cl N O 451.7081@0.83809626 0.83809626 451.7081 585.638@0.83618486 0.83618486 585.638 453.7107@0.83653253 0.83653253 453.7107 521.6952@0.8343942 0.8343942 521.6952 641.6097@0.8353422 0.8353422 641.6097 511.6679@0.8371277 0.8371277 511.6679 489.7511@0.8359842 0.8359842 489.7511 395.7531@0.83655685 0.83655685 395.7531 571.6249@0.83690685 0.83690685 571.6249 569.6252@0.83766776 0.83766776 569.6252 393.7553@0.83777153 0.83777153 393.7553 455.7078@0.8365568 0.8365568 455.7078 513.6663@0.83670676 0.83670676 513.6663 457.6994@0.8375778 0.8375778 457.6994 397.7498@0.83684886 0.83684886 397.7498 573.6178@0.8380605 0.8380605 573.6178 295.8094@0.83609235 0.83609235 295.8094 629.579@0.838749 0.838749 629.579 519.6928@0.8352661 0.8352661 519.6928 533.6159@0.84 0.84 533.6159 745.4826@0.84 0.84 745.4826 515.6591@0.8379896 0.8379896 515.6591 341.7728@0.84 0.84 341.7728 631.5811@0.83732414 0.83732414 631.5811 747.4839@0.842 0.842 747.4839 283.8066@0.8408454 0.8408454 283.8066 803.4484@0.84070617 0.84070617 803.4484 817.4513@0.8395113 0.8395113 817.4513 209.852@0.8430242 0.8430242 209.852 289.7763@0.84324515 0.84324515 289.7763 751.4658@0.843 0.843 751.4658 211.8489@0.843107 0.843107 211.8489 C4 H2 N2 O 833.4241@0.844 0.844 833.4241 94.0494@0.84068286 0.84068286 94.0494 739.4696@0.84370923 0.84370923 739.4696 793.4334@0.8461694 0.8461694 793.4334 633.552@0.8430018 0.8430018 633.552 151.8937@0.84385455 0.84385455 151.8937 C36 H73 N5 93.9356@0.8431597 0.8431597 93.9356 95.9326@0.8432902 0.8432902 95.9326 567.6004@0.8433951 0.8433951 567.6004 97.9294@0.84354943 0.84354943 97.9294 96.0155@0.8446068 0.8446068 96.0155 685.5229@0.844 0.844 685.5229 509.6496@0.84200126 0.84200126 509.6496 823.4114@0.8439994 0.8439994 823.4114 831.4263@0.84200335 0.84200335 831.4263 155.8883@0.84400684 0.84400684 155.8883 383.7285@0.84499663 0.84499663 383.7285 851.4012@0.84422386 0.84422386 851.4012 271.8047@0.84459007 0.84459007 271.8047 213.8463@0.8434478 0.8434478 213.8463 PROTOVERATRINE B 267.8106@0.84454 0.84454 267.8106 795.4293@0.8466754 0.8466754 795.4293 269.8078@0.8447068 0.8447068 269.8078 675.5174@0.8448306 0.8448306 675.5174 153.8908@0.8438068 0.8438068 153.8908 791.4421@0.84741265 0.84741265 791.4421 273.8013@0.8449735 0.8449735 273.8013 637.5494@0.8434415 0.8434415 637.5494 C36 H75 N3 O 523.6096@0.84433526 0.84433526 523.6096 617.5609@0.8452364 0.8452364 617.5609 559.5998@0.84600693 0.84600693 559.5998 343.741@0.8458879 0.8458879 343.741 325.7686@0.8462138 0.8462138 325.7686 327.7659@0.8458734 0.8458734 327.7659 557.6048@0.8458012 0.8458012 557.6048 693.5018@0.84459937 0.84459937 693.5018 C34 H71 N7 815.4216@0.8443308 0.8443308 815.4216 519.6146@0.8475625 0.8475625 519.6146 707.4984@0.8476307 0.8476307 707.4984 441.6852@0.8457816 0.8457816 441.6852 695.4957@0.84424657 0.84424657 695.4957 649.5368@0.8461727 0.8461727 649.5368 591.5713@0.84359807 0.84359807 591.5713 109.9088@0.84666556 0.84666556 109.9088 C36 H73 N3 O2 581.5658@0.84756154 0.84756154 581.5658 521.6099@0.84717125 0.84717125 521.6099 113.9929@0.8364933 0.8364933 113.9929 956.9789@0.80738103 0.80738103 956.9789 B-ureidoisobutyric acid 983.9949@0.8601173 0.8601173 983.9949 C5 H12 Cl2 N4 S2 C6 H13 Cl O6 79.9262@0.87722653 0.87722653 79.9262 216.2106@0.87621766 0.87621766 216.2106 C13 H25 Cl 62.9958@0.88518655 0.88518655 62.9958 C7 H17 Cl N2 O2 S2 241.0397@0.8898034 0.8898034 241.0397 C18 H17 Cl N4 O5 205.0619@0.8979898 0.8979898 205.0619 C17 H36 N2 O14 S2 C10 H6 N6 S CITROPTEN 430.0859@0.89025366 0.89025366 430.0859 286.043@0.8913372 0.8913372 286.043 C10 H20 N6 O7 S 86.0347@0.89589804 0.89589804 86.0347 393.1101@0.8934948 0.8934948 393.1101 C9 H19 Cl2 N11 O Dihydroxyacetone (glycerone) C23 H14 N4 O3 C16 H32 N6 O13 S C4 H6 N2 S Methylglyoxal Acetoacetic acid Glycolic acid 127.9114@0.9007883 0.9007883 127.9114 C7 H14 N6 O4 S C10 H16 Cl N3 O4 161.8493@0.9104728 0.9104728 161.8493 C3 H2 N2 O2 S2 198.8147@0.9130852 0.9130852 198.8147 858.9797@0.9021679 0.9021679 858.9797 163.9529@0.9100305 0.9100305 163.9529 116.0125@0.9229966 0.9229966 116.0125 856.9829@0.9207059 0.9207059 856.9829 C4 H Cl N2 O4 Pyruvic acid 216.0397@0.9235357 0.9235357 216.0397 959.977@0.94564354 0.94564354 959.977 956.9789@0.9070914 0.9070914 956.9789 111.9831@0.9376964 0.9376964 111.9831 C15 H12 N4 O2 958.9741@0.9362291 0.9362291 958.9741 162.0179@0.942 0.942 162.0179 C3 H2 O2 192.0795@0.94999504 0.94999504 192.0795 190.0641@0.95224166 0.95224166 190.0641 C4 H16 N4 Purine Creatinine C4 H2 O4 - 0.96720576 858.979@0.95216775 0.95216775 858.979 Proline 175.9626@0.9717996 0.9717996 175.9626 C6 H13 Cl O5 342.1134@0.997 0.997 342.1134 220.9126@1.0171046 1.0171046 220.9126 296.8939@1.0151682 1.0151682 296.8939 259.8894@1.0164292 1.0164292 259.8894 205.866@1.0181743 1.0181743 205.866 246.911@1.018999 1.018999 246.911 288.8424@1.0248863 1.0248863 288.8424 207.8613@1.0222651 1.0222651 207.8613 C3 H Cl3 N2 S3 58.983@1.0234897 1.0234897 58.983 244.828@1.019 1.019 244.828 230.9947@1.0218921 1.0218921 230.9947 166.9235@1.0242485 1.0242485 166.9235 C3 H2 Cl N O S4 228.8722@1.0249254 1.0249254 228.8722 242.8365@1.020366 1.020366 242.8365 179.8873@1.0296676 1.0296676 179.8873 879.988@1.031572 1.031572 879.988 181.8854@1.0265831 1.0265831 181.8854 979.9841@1.0328052 1.0328052 979.9841 C4 H16 N4 - 1.1044238 175.9629@1.0903046 1.0903046 175.9629 956.9761@1.1091709 1.1091709 956.9761 113.9926@1.1141356 1.1141356 113.9926 236.0518@1.111 1.111 236.0518 Valine C10 H15 Cl O2 S 192.0271@1.1963675 1.1963675 192.0271 C13 H6 N4 C17 H8 N8 O2 Uric acid C8 H16 N4 Pyroglutamic acid C4 H3 N3 O2 C8 H20 N4 O 188.2113@1.1923417 1.1923417 188.2113 C3 H3 N3 O N-Acetylarylamine C5 H9 N5 O S 342.0862@1.1604562 1.1604562 342.0862 C4 H8 N6 O S C5 H4 N2 Dihydroxyacetone (glycerone) - 1.1726536 Methionine Pyruvic acid - 1.1770045 130.0383@1.1409929 1.1409929 130.0383 Uridine 136.0348@1.2012334 1.2012334 136.0348 Methylglyoxal - 1.1846838 Penicillin G 86.0368@1.20225 1.20225 86.0368 1,2-Glyceryl dinitrate glucuronide 152.0322@1.1253384 1.1253384 152.0322 C8 H4 O 115.0311@1.1902629 1.1902629 115.0311 911.0369@1.190445 1.190445 911.0369 C13 H13 Cl N2 O S C3 H2 O2 - 1.1403334 198.0746@1.1622623 1.1622623 198.0746 74.0363@1.1413366 1.1413366 74.0363 118.0276@1.1391041 1.1391041 118.0276 139.0628@1.1636692 1.1636692 139.0628 Leucine 183.0528@1.0650439 1.0650439 183.0528 226.0695@1.2219149 1.2219149 226.0695 C4 H2 O4 - 1.1798255 981.0184@1.1997573 1.1997573 981.0184 Glycolaldehyde 202.064@1.165304 1.165304 202.064 201.0673@1.1657543 1.1657543 201.0673 104.0469@1.2028189 1.2028189 104.0469 130.0426@1.1952003 1.1952003 130.0426 215.0835@1.1852863 1.1852863 215.0835 216.08@1.1845064 1.1845064 216.08 925.0507@1.2008003 1.2008003 925.0507 230.0759@1.2014002 1.2014002 230.0759 981.0122@1.2492052 1.2492052 981.0122 979.9813@1.2413682 1.2413682 979.9813 216.0689@1.3404975 1.3404975 216.0689 74.0367@1.2114044 1.2114044 74.0367 116.0401@1.2258114 1.2258114 116.0401 202.0553@1.2596449 1.2596449 202.0553 116.0279@1.3155944 1.3155944 116.0279 116.0274@1.3417741 1.3417741 116.0274 alpha-hydroxyisobutyrate O-Desmethylnaproxen 162.9935@1.7674906 1.7674906 162.9935 806.9905@1.9144516 1.9144516 806.9905 Isoleucine 216.0787@2.254141 2.254141 216.0787 189.0261@2.3131785 2.3131785 189.0261 C17 H4 O2 C14 H14 O S alpha-hydroxyisobutyrate - 2.2955024 O-Desmethylnaproxen - 2.3228056 Leucine - 2.2892022 146.0353@2.2887132 2.2887132 146.0353 215.0835@2.2900062 2.2900062 215.0835 131.0941@2.3249273 2.3249273 131.0941 983.9945@2.3920655 2.3920655 983.9945 116.0461@2.7217243 2.7217243 116.0461 83.037@2.7916753 2.7916753 83.037 162.9933@2.7921934 2.7921934 162.9933 981.015@2.8215775 2.8215775 981.015 183.0528@2.8189998 2.8189998 183.0528 103.9557@3.0631742 3.0631742 103.9557 219.9394@3.0819712 3.0819712 219.9394 C3 H2 O2 - 3.1732159 867.0103@3.1681225 3.1681225 867.0103 113.9927@3.158764 3.158764 113.9927 256.0751@3.1644745 3.1644745 256.0751 C7 H13 N3 O2 C12 H13 N5 O3 S 2-amino-4'-hydroxy-Propiophenone 154.0716@3.1621468 3.1621468 154.0716 C22 H7 N O 3-Hydroxy-2-methyl-[R-(R,S)]-butanoic acid 981.0073@3.3924842 3.3924842 981.0073 a-hydroxyisovalerate 204.0892@3.4806058 3.4806058 204.0892 88.0521@3.519098 3.519098 88.0521 249.9665@3.472495 3.472495 249.9665 Pyrocatechol Pyrocatechol sulfate 180.0641@3.5106328 3.5106328 180.0641 242.0757@3.666921 3.666921 242.0757 NIMUSTINE C9 H2 N2 O5 S - 3.6342497 C19 H22 N6 O6 Tryptophan 356.1332@3.6493778 3.6493778 356.1332 Indole C11 H8 O2 C12 H9 N O S C11 H10 N2 O4 S C9 H18 N2 O8 C15 H14 O S 332.1039@3.665348 3.665348 332.1039 951.0679@3.6761947 3.6761947 951.0679 D-Glucose 3-Methyl-2-oxovaleric acid 198.0502@3.6850967 3.6850967 198.0502 270.1062@3.6915386 3.6915386 270.1062 C11 H9 N O S Tetrahydrofuran C18 H6 O2 OSTHOL 983.9941@3.7741303 3.7741303 983.9941 979.9809@3.7300463 3.7300463 979.9809 302.0071@3.7908878 3.7908878 302.0071 258.9747@3.8314447 3.8314447 258.9747 995.0026@3.8319087 3.8319087 995.0026 C11 H6 N2 O5 S2 369.9774@3.8336833 3.8336833 369.9774 Phenol 4-Hydroxybenzenesulfonic acid 80.9646@3.8708596 3.8708596 80.9646 326.0426@3.863272 3.863272 326.0426 102.0675@3.8712308 3.8712308 102.0675 444.1057@3.8803015 3.8803015 444.1057 3-Methyl-2-oxovaleric acid - 3.878426 951.0664@3.8828168 3.8828168 951.0664 C18 H18 O S C13 H10 S C11 H10 N2 O4 S - 3.8859627 C4 H13 N3 O3 S2 979.9804@3.8587174 3.8587174 979.9804 204.0084@4.0481887 4.0481887 204.0084 130.0622@4.0590444 4.0590444 130.0622 187.0627@4.073294 4.073294 187.0627 143.0729@4.0729227 4.0729227 143.0729 246.1356@4.0733676 4.0733676 246.1356 340.1601@4.082827 4.082827 340.1601 C13 H24 N2 O4 262.1433@4.0767665 4.0767665 262.1433 Indoxylsulfuric acid 146.0691@4.3184805 4.3184805 146.0691 N-gamma-Acetyl-N-2-formyl-5-methoxykynurenamine 315.0309@4.33132 4.33132 315.0309 264.0345@4.3315177 4.3315177 264.0345 247.0446@4.331561 4.331561 247.0446 232.0031@4.3297195 4.3297195 232.0031 Hippuric acid 135.0675@4.332362 4.332362 135.0675 Pyrocatechol - 4.3859496 2,3-Dihydroxybenzoic acid 231.0192@4.4116626 4.4116626 231.0192 174.0887@4.415905 4.415905 174.0887 116.0463@4.4154387 4.4154387 116.0463 132.0781@4.470132 4.470132 132.0781 C7 H8 O5 S Guaiacol Parahydroxyphenylacetic acid C9 H12 O S3 132.0778@4.7310295 4.7310295 132.0778 C7 H6 O2 C13 H7 N O2 S2 323.9875@4.770662 4.770662 323.9875 107.049@4.7838984 4.7838984 107.049 308.056@4.7851505 4.7851505 308.056 449.1158@4.7778845 4.7778845 449.1158 505.1777@4.778218 4.778218 505.1777 315.8825@4.7781277 4.7781277 315.8825 80.9645@4.78658 4.78658 80.9645 Benzyl alcohol 260.9469@4.777884 4.777884 260.9469 188.8675@4.7796702 4.7796702 188.8675 340.9045@4.779218 4.779218 340.9045 C7 H8 O4 S C11 H14 N2 O10 S2 233.9294@4.77892 4.77892 233.9294 313.8854@4.779218 4.779218 313.8854 C12 H8 N2 O5 S2 C13 H7 N O2 S2 - 4.799165 C15 H2 O3 C14 H8 N4 O8 S2 DL-3-hydroxy caproic acid 214.1085@4.8394685 4.8394685 214.1085 104.9831@4.8299627 4.8299627 104.9831 C8 H14 N2 O2 921.8892@4.841674 4.841674 921.8892 C28 H2 N2 O20 170.1528@4.8420925 4.8420925 170.1528 C6 H2 N2 O7 C10 H10 N2 O11 C5 H2 N2 O5 C17 H6 O13 S C12 H4 N2 O S2 C10 H6 O12 S C7 H10 Cl N3 O2 S3 104.9831@4.864593 4.864593 104.9831 188.0143@4.893893 4.893893 188.0143 104.9833@4.999616 4.999616 104.9833 3-Methylpimelic acid C20 H41 N11 O5 C20 H41 Cl N10 O2 C21 H42 N10 O4 572.3754@5.1031685 5.1031685 572.3754 C22 H50 N2 O14 C28 H49 N O3 S2 104.9833@5.1676245 5.1676245 104.9833 386.174@5.203162 5.203162 386.174 227.0239@5.2083745 5.2083745 227.0239 C8 H18 O3 S 386.1741@5.242835 5.242835 386.1741 5-Methoxyindoleacetate C16 H16 O S 3-Methyl-2-oxovaleric acid - 5.345492 3-Methylsuberic acid C8 H8 O4 S C5 H11 N O3 S4 223.0083@5.434691 5.434691 223.0083 m-Salicylic acid 274.0054@5.4368906 5.4368906 274.0054 298.0448@5.43509 5.43509 298.0448 Phenol - 5.4432707 198.0885@5.46246 5.46246 198.0885 246.0189@5.4994864 5.4994864 246.0189 D-Phenyllactic acid ISOPIMPINELLIN 3-Methylsuberic acid - 5.7497506 Isoquinoline N-oxide 388.1894@5.8344927 5.8344927 388.1894 227.0235@5.7864523 5.7864523 227.0235 188.1033@5.771716 5.771716 188.1033 244.0396@5.8764715 5.8764715 244.0396 122.0398@5.880691 5.880691 122.0398 212.0316@5.880343 5.880343 212.0316 19-hydroxy-17-oxoandrost-5-en-3-beta-yl sulfate 214.0287@5.9617105 5.9617105 214.0287 496.2283@5.9555573 5.9555573 496.2283 3-Methylindole 175.0617@5.966932 5.966932 175.0617 225.069@6.0461717 6.0461717 225.069 685.5677@6.0010457 6.0010457 685.5677 80.9638@6.106 6.106 80.9638 350.0029@6.1086955 6.1086955 350.0029 C9 H10 O4 S 134.0725@6.0990324 6.0990324 134.0725 299.0071@6.109154 6.109154 299.0071 158.0933@6.1421323 6.1421323 158.0933 6-Hydroxynicotinic acid 699.5833@6.185071 6.185071 699.5833 308.034@6.2435355 6.2435355 308.034 699.5833@6.2457666 6.2457666 699.5833 260.0344@6.282245 6.282245 260.0344 699.5816@6.3252473 6.3252473 699.5816 228.0447@6.3480124 6.3480124 228.0447 5beta-Androstan-3alpha-ol-17-one sulfate 172.1089@6.41 6.41 172.1089 Met His Lys 279.9214@6.423472 6.423472 279.9214 202.1194@6.4500494 6.4500494 202.1194 3R-hydroxy-octanoic acid 214.1192@6.5599694 6.5599694 214.1192 C10 H14 O4 S 280.0204@6.586 6.586 280.0204 2,4-DINITROPHENOL Phe Arg Ser C29 H38 O4 S C19 H33 Cl2 N3 O3 Leu Tyr Met C20 H32 N2 O11 398.1868@6.6849184 6.6849184 398.1868 Phensuximide C17 H22 N12 O5 419.174@6.7157063 6.7157063 419.174 423.1866@6.7140956 6.7140956 423.1866 Ile Trp Tyr Thr Met Arg 150.0669@6.8539286 6.8539286 150.0669 212.1039@6.945718 6.945718 212.1039 758.3097@6.997226 6.997226 758.3097 70.0031@6.997009 6.997009 70.0031 17a-Ethynylestradiol 16-glucuronide 368.3925@6.9960976 6.9960976 368.3925 480.1761@6.9985995 6.9985995 480.1761 Testosterone sulfate 113.9924@6.9978676 6.9978676 113.9924 C21 H23 N7 O S2 97.9671@6.998868 6.998868 97.9671 C22 H24 N6 S2 741.1209@6.998 6.998 741.1209 C24 H28 N2 O6 S2 C5 H9 Cl3 O S 3R-hydroxy-octanoic acid - 7.0250587 438.0601@7.0390205 7.0390205 438.0601 334.2122@7.0639467 7.0639467 334.2122 552.3078@7.09 7.09 552.3078 956.9747@7.097 7.097 956.9747 245.9143@7.104351 7.104351 245.9143 216.1349@7.123157 7.123157 216.1349 983.9945@7.0597067 7.0597067 983.9945 455.1561@7.161084 7.161084 455.1561 438.1659@7.1774774 7.1774774 438.1659 5beta-Androstan-3alpha-ol-17-one sulfate - 7.1633453 Pregnanolone sulfate 466.1974@7.1917205 7.1917205 466.1974 518.2532@7.190611 7.190611 518.2532 483.1877@7.190521 7.190521 483.1877 534.1851@7.19169 7.19169 534.1851 267.8944@7.232931 7.232931 267.8944 265.8973@7.2326536 7.2326536 265.8973 332.1811@7.2490735 7.2490735 332.1811 153.0416@7.273 7.273 153.0416 983.9943@7.274096 7.274096 983.9943 625.3445@7.329291 7.329291 625.3445 C13 H25 N O3 400.2258@7.3526983 7.3526983 400.2258 490.2221@7.355941 7.355941 490.2221 228.1351@7.355509 7.355509 228.1351 5beta-Androstan-3alpha-ol-17-one sulfate - 7.3562913 1-[[2-(2,3-dihydro-2-oxo-1H-indol-4-yl)ethyl]propylcarbamate] glucuronide 506.1533@7.356259 7.356259 506.1533 C21 H25 N7 O S2 512.2949@7.3800697 7.3800697 512.2949 776.6832@7.4142404 7.4142404 776.6832 228.1351@7.429008 7.429008 228.1351 222.9622@7.448508 7.448508 222.9622 311.8443@7.452506 7.452506 311.8443 368.1639@7.6170096 7.6170096 368.1639 400.2252@7.6303687 7.6303687 400.2252 230.1507@7.6587834 7.6587834 230.1507 C8 H18 O3 S3 196.1092@7.7133574 7.7133574 196.1092 2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoic acid 400.2262@7.7457957 7.7457957 400.2262 540.2547@7.7461147 7.7461147 540.2547 Dodecanedioic acid 5beta-Androstan-3alpha-ol-17-one sulfate - 7.7987556 242.15@7.8241076 7.8241076 242.15 Pregnenolone sulfate 254.1514@7.9179506 7.9179506 254.1514 496.3009@7.9541063 7.9541063 496.3009 186.1242@8.07459 8.07459 186.1242 506.2118@8.091089 8.091089 506.2118 C24 H39 N13 O3 C23 H20 N4 O6 557.3292@8.169492 8.169492 557.3292 C9 H19 N O3 S4 361.2441@8.192 8.192 361.2441 C28 H25 N O2 C14 H25 N7 O3 356.193@8.264431 8.264431 356.193 369.9813@8.2976 8.2976 369.9813 413.9714@8.297944 8.297944 413.9714 10-hydroxy capric acid 2-ISOPRENYL-3-HYDROXY-5-METHYL-a-PYRONE 657.3483@8.324 8.324 657.3483 456.2522@8.359654 8.359654 456.2522 256.1663@8.380875 8.380875 256.1663 266.1508@8.422493 8.422493 266.1508 C11 H12 O8 S4 224.0344@8.488692 8.488692 224.0344 C11 H13 Cl N2 O2 C8 H18 O3 S4 166.0984@8.504557 8.504557 166.0984 C14 H22 O4 330.0904@8.527588 8.527588 330.0904 256.1658@8.548627 8.548627 256.1658 166.0984@8.609828 8.609828 166.0984 Glycoursodeoxycholic acid 228.1348@8.663591 8.663591 228.1348 367.9067@8.672105 8.672105 367.9067 369.9023@8.672583 8.672583 369.9023 C22 H32 N6 O8 10-hydroxy capric acid - 8.75243 258.1813@8.790183 8.790183 258.1813 202.1559@8.851984 8.851984 202.1559 3-methyl-heptanoic acid 302.0075@8.922 8.922 302.0075 659.3635@8.962963 8.962963 659.3635 164.0827@8.967432 8.967432 164.0827 2-methyl-tridecanedioic acid C14 H22 N8 O8 C35 H50 N2 O5 S C14 H25 N3 O9 Embelin Procarbazine KOBUSONE C11 H15 N3 O3 thyrotropin releasing hormone C14 H20 O5 Methyl jasmonate 622.3316@9.132534 9.132534 622.3316 214.1561@9.133842 9.133842 214.1561 334.2126@9.212525 9.212525 334.2126 310.1744@9.192794 9.192794 310.1744 Biliverdin IX 298.1588@9.383022 9.383022 298.1588 806.9898@9.218336 9.218336 806.9898 C16 H26 O3 S C13 H20 O4 458.3366@9.441 9.441 458.3366 C17 H8 O14 S2 299.1621@9.551771 9.551771 299.1621 C16 H26 O3 S - 9.52711 383.1357@9.543867 9.543867 383.1357 C22 H22 O5 300.1581@9.548546 9.548546 300.1581 C17 H8 O14 S2 - 9.501806 C19 H20 N12 O gamma-Hydroxyphenylbutazone glucuronide 224.1763@9.567 9.567 224.1763 C16 H26 O3 S - 9.569703 529.1816@9.605336 9.605336 529.1816 284.1969@9.610854 9.610854 284.1969 Embelin - 9.613076 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethyl-Pentanoic acid (Gemfibrozil M1) 254.0895@9.619903 9.619903 254.0895 O-BENZYL-l-SERINE Gln Trp Gln 158.1299@9.708224 9.708224 158.1299 C17 H8 O14 S2 - 9.710032 C22 H22 O5 - 9.699155 C16 H26 O3 S - 9.721502 170.1312@9.77 9.77 170.1312 C33 H27 N3 O2 S 216.1719@9.872859 9.872859 216.1719 C33 H27 N3 O2 S - 9.905699 620.294@9.916637 9.916637 620.294 240.1715@9.939814 9.939814 240.1715 C13 H31 N7 O3 2-Hydroxyethinylestradiol C26 H31 N3 O16 S C26 H28 N8 O15 S C21 H39 N9 O6 Tyr Arg Leu 7-hydroxy Tetranor Iloprost C26 H45 N9 O S2 C28 H45 N9 O S2 6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide 2-Hydroxyethinylestradiol - 10.039457 C22 H28 N2 O4 S2 C27 H24 S C14 H27 N3 O8 S Murocholic acid Hexadecanedioic acid 529.1817@10.135195 10.135195 529.1817 15,16-epoxy-13-OH-9Z,11E-octadecadienoic acid 480.2894@10.157746 10.157746 480.2894 6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide - 10.158998 C15 H28 N2 O7 S 806.9899@10.237997 10.237997 806.9899 C19 H15 N11 C22 H20 N6 O5 2-Hydroxyethinylestradiol - 10.153285 563.3191@10.174182 10.174182 563.3191 334.2129@10.192446 10.192446 334.2129 983.9941@10.306531 10.306531 983.9941 557.3293@10.247322 10.247322 557.3293 methyl 8-[2-(2-formyl-vinyl)-3-hydroxy-5-oxo-cyclopentyl]-octanoate C19 H15 N11 - 10.293158 6b,11b,16a,17a,21-Pentahydroxypregna-1,4-diene-3,20-dione 16,17-acetonide - 10.311113 2-Hydroxyethinylestradiol - 10.31158 C24 H28 S2 Isoacitretin 479.2987@10.321269 10.321269 479.2987 314.0843@10.3372555 10.3372555 314.0843 432.3216@10.396883 10.396883 432.3216 528.1971@10.409555 10.409555 528.1971 525.2839@10.408 10.408 525.2839 316.2608@10.43249 10.43249 316.2608 Arg Phe Arg C29 H43 N9 O6 478.3579@10.461 10.461 478.3579 501.2818@10.464069 10.464069 501.2818 C24 H45 N9 O S2 3-methyl-nonanoic acid 505.3135@10.511574 10.511574 505.3135 C28 H39 N13 O2 432.3217@10.536425 10.536425 432.3217 Desmosine 196.1461@10.566257 10.566257 196.1461 272.2341@10.566496 10.566496 272.2341 528.1984@10.578202 10.578202 528.1984 304.0055@10.787301 10.787301 304.0055 553.3135@10.605892 10.605892 553.3135 C23 H45 N9 O S2 Idebenone Metabolite (Benzenedecanoic acid, 2,5-dihydroxy-3,4-dimethoxy-6-methyl-) C24 H31 N13 C23 H30 N2 O4 S2 C16 H30 N2 O7 S Glu Tyr Thr 184.0163@10.457569 10.457569 184.0163 clavulone I Isoacitretin - 10.62412 Arg Phe Arg - 10.657936 642.1911@10.665748 10.665748 642.1911 528.1978@10.661517 10.661517 528.1978 657.3215@10.678463 10.678463 657.3215 C14 H28 N6 O2 C26 H35 N13 12-methyl-10-oxo-tridecanoic acid 90.0315@10.795663 10.795663 90.0315 845.5199@10.704056 10.704056 845.5199 302.0073@10.613924 10.613924 302.0073 C27 H43 N3 O6 C27 H47 N5 O12 565.6139@10.708658 10.708658 565.6139 701.308@10.716032 10.716032 701.308 565.7103@10.715 10.715 565.7103 430.3052@10.740005 10.740005 430.3052 Isoacitretin - 10.732019 clavulone I - 10.785447 C25 H30 S2 docusate Isoacitretin - 10.798786 265.8425@10.8090315 10.8090315 265.8425 267.8393@10.809 10.809 267.8393 398.232@10.819627 10.819627 398.232 Sodium tetradecyl sulfate 528.1979@10.823355 10.823355 528.1979 527.2984@10.862731 10.862731 527.2984 C26 H47 N9 O S2 D1-2-Hydroxymethylethisterone C28 H26 S clavulone I - 10.858965 Isoacitretin - 10.902054 Glu Tyr Thr - 10.902022 C30 H49 N9 O S2 296.2339@10.928337 10.928337 296.2339 272.2349@10.960995 10.960995 272.2349 268.201@10.974 10.974 268.201 481.3142@11.01306 11.01306 481.3142 D1-2-Hydroxymethylethisterone - 11.059013 KOBUSONE - 11.034212 C34 H34 N14 O 198.1605@11.078 11.078 198.1605 C28 H41 N13 O2 9R-hydroxy-12E-octadecenoic acid C20 H31 N13 desmethylnortriptyline glucuronide C29 H28 S TRIDESACETOXYKHIVORIN D1-2-Hydroxymethylethisterone - 11.200728 GPSer(18:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 615.3561@11.234333 11.234333 615.3561 18-hydroxy-9S,10R-epoxy-stearic acid 542.8344@11.235 11.235 542.8344 541.9996@11.235252 11.235252 541.9996 C25 H43 N3 O6 256.2385@11.238505 11.238505 256.2385 541.7516@11.238 11.238 541.7516 C25 H47 N5 O12 302.0072@11.166911 11.166911 302.0072 C22 H31 N25 O2 272.2334@11.25963 11.25963 272.2334 C25 H45 N9 O6 244.2018@11.292455 11.292455 244.2018 Gemfibrozil M2 9R-hydroxy-12E-octadecenoic acid - 11.299293 C36 H46 O11 198.1604@11.329398 11.329398 198.1604 D1-2-Hydroxymethylethisterone - 11.317418 C16 H24 O3 D1-2-Hydroxymethylethisterone - 11.361438 Gemfibrozil M2 - 11.328346 597.3377@11.426728 11.426728 597.3377 386.2644@11.449857 11.449857 386.2644 C25 H41 N3 O6 362.2097@11.47 11.47 362.2097 298.2484@11.477175 11.477175 298.2484 D1-2-Hydroxymethylethisterone - 11.482383 285.2735@11.559649 11.559649 285.2735 C27 H45 N3 O6 C27 H57 N O11 S2 703.3236@11.508547 11.508547 703.3236 386.1233@11.550071 11.550071 386.1233 Stearic acid 525.3397@11.568542 11.568542 525.3397 224.1768@11.567411 11.567411 224.1768 330.2748@11.566506 11.566506 330.2748 296.2334@11.0981655 11.0981655 296.2334 418.2905@11.587322 11.587322 418.2905 270.2185@11.594201 11.594201 270.2185 527.3543@11.600279 11.600279 527.3543 C33 H49 N3 O3 S 166.0478@11.664945 11.664945 166.0478 636.3836@11.6733265 11.6733265 636.3836 555.3503@11.697988 11.697988 555.3503 212.1761@11.748377 11.748377 212.1761 300.2654@11.731202 11.731202 300.2654 593.3669@11.781723 11.781723 593.3669 C30 H38 N2 O3 C14 H21 N O3 594.3322@11.822066 11.822066 594.3322 553.371@11.8438635 11.8438635 553.371 555.351@11.851204 11.851204 555.351 474.2864@11.847067 11.847067 474.2864 C25 H49 N9 O S2 300.2626@11.848858 11.848858 300.2626 268.1637@11.882405 11.882405 268.1637 284.2699@11.796295 11.796295 284.2699 422.3311@11.881 11.881 422.3311 Lauric acid 285.154@11.882992 11.882992 285.154 294.1822@11.887 11.887 294.1822 C29 H50 N2 O2 S 298.2479@11.904342 11.904342 298.2479 DL-13-hydroxy stearic acid C11 H34 N12 S Panaxytriol 296.2333@12.029094 12.029094 296.2333 DL-12-hydroxy stearic acid 9R-hydroxy-12E-octadecenoic acid - 12.092731 250.1917@12.117948 12.117948 250.1917 272.2024@12.165 12.165 272.2024 294.1817@12.165 12.165 294.1817 5-methyl-2E-tridecenoic acid 311.1703@12.167 12.167 311.1703 DL-12-hydroxy stearic acid - 12.187582 9R-hydroxy-12E-octadecenoic acid - 12.186865 C25 H47 N9 O6 276.2075@12.265501 12.265501 276.2075 342.2749@12.286503 12.286503 342.2749 9R-hydroxy-12E-octadecenoic acid - 12.346562 226.1923@12.349554 12.349554 226.1923 581.3436@12.40528 12.40528 581.3436 C26 H47 N3 O S2 9R-hydroxy-12E-octadecenoic acid - 12.434561 84.0324@12.45 12.45 84.0324 270.2184@12.421496 12.421496 270.2184 705.3398@12.490623 12.490623 705.3398 C24 H39 N13 C25 H47 N15 O S2 448.0685@12.49863 12.49863 448.0685 509.3464@12.528381 12.528381 509.3464 252.2073@12.543915 12.543915 252.2073 84.032@12.569 12.569 84.032 3-hydroxy-hexadecanoic acid 416.3258@12.6131935 12.6131935 416.3258 226.1919@12.638 12.638 226.1919 595.3798@12.645 12.645 595.3798 490.2871@12.621478 12.621478 490.2871 1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy 438.3304@12.691485 12.691485 438.3304 C27 H41 Cl N4 O2 2E,5Z,8Z,11Z,14Z-eicosapentaenoic acid 668.3523@12.703 12.703 668.3523 3beta,4beta-Dihydroxy-5beta-cholan-24-oic Acid 240.0663@12.791349 12.791349 240.0663 4'-Apo-3,4-didehydrolycopene/ (4-Apo-3',4'-didehydrolycopene) 438.3325@12.81171 12.81171 438.3325 Lys Trp Arg 610.4977@12.823822 12.823822 610.4977 363.1993@12.823454 12.823454 363.1993 9,12,14-octadecatrienoic acid 578.428@12.823692 12.823692 578.428 703.3788@12.824163 12.824163 703.3788 C16 H30 N2 O6 294.182@12.823705 12.823705 294.182 414.1984@12.824092 12.824092 414.1984 298.2489@12.825565 12.825565 298.2489 3-hydroxy-hexadecanoic acid - 12.85509 3alpha,4beta-dihydroxy-5beta-cholan-24-oic Acid 84.0322@13.2457485 13.2457485 84.0322 486.3886@12.921795 12.921795 486.3886 C32 H42 O4 415.3288@12.921349 12.921349 415.3288 9,12,14-octadecatrienoic acid - 12.907056 565.3471@12.940977 12.940977 565.3471 3alpha,4beta-dihydroxy-5beta-cholan-24-oic Acid - 13.006597 490.3111@13.069157 13.069157 490.3111 464.2118@13.088132 13.088132 464.2118 3,9,15-Docosatriynoic acid 678.461@13.089 13.089 678.461 413.2176@13.087591 13.087591 413.2176 520.4086@13.08909 13.08909 520.4086 396.2279@13.089383 13.089383 396.2279 314.2436@13.094231 13.094231 314.2436 660.5076@13.093 13.093 660.5076 578.4264@13.096049 13.096049 578.4264 C27 H56 O3 S2 Embelin - 13.117974 340.2099@13.164207 13.164207 340.2099 4,8-dimethyl-dodecanoic acid 370.233@13.107 13.107 370.233 378.2773@12.824921 12.824921 378.2773 C23 H23 N 256.2355@13.262134 13.262134 256.2355 478.3963@13.107882 13.107882 478.3963 C12 H28 N2 O6 364.1821@13.10993 13.10993 364.1821 560.4783@13.281903 13.281903 560.4783 284.27@13.080111 13.080111 284.27 326.1906@13.11 13.11 326.1906 450.3174@13.110454 13.110454 450.3174 222.1599@13.118 13.118 222.1599 304.2382@13.27969 13.27969 304.2382 507.2965@13.13436 13.13436 507.2965 C13 H32 N4 O6 C37 H46 O12 672.2717@13.222036 13.222036 672.2717 C36 H45 N O13 298.2483@13.192075 13.192075 298.2483 890.5176@13.26001 13.26001 890.5176 222.16@13.26 13.26 222.16 284.2698@13.223972 13.223972 284.2698 361.222@13.266 13.266 361.222 972.796@13.267 13.267 972.796 586.4957@13.270937 13.270937 586.4957 C14 H22 N12 O2 530.4282@13.27033 13.27033 530.4282 806.623@13.564547 13.564547 806.623 700.5813@13.268 13.268 700.5813 7-palmitoleic acid 396.2497@13.268514 13.268514 396.2497 598.414@13.269 13.269 598.414 C15 H34 N2 O S2 312.1751@13.268595 13.268595 312.1751 764.5793@13.269 13.269 764.5793 326.1899@13.363321 13.363321 326.1899 62.9956@13.269 13.269 62.9956 420.3153@13.270631 13.270631 420.3153 350.2076@13.27 13.27 350.2076 339.2007@13.272159 13.272159 339.2007 666.4017@13.27 13.27 666.4017 Embelin - 13.381417 450.3174@13.275178 13.275178 450.3174 C23 H44 N10 O2 466.3627@13.155436 13.155436 466.3627 580.4425@13.293 13.293 580.4425 C34 H56 O S 507.2957@13.305437 13.305437 507.2957 636.5096@13.306 13.306 636.5096 372.2255@13.312216 13.312216 372.2255 630.4597@13.308 13.308 630.4597 4Z,7Z,10Z,13Z-eicosatetraenoic acid 389.2155@13.312182 13.312182 389.2155 440.2127@13.312601 13.312601 440.2127 7-palmitoleic acid - 13.36762 4,7,10,13,16-docosapentaenoic acid C24 H40 O S 366.2517@13.434992 13.434992 366.2517 832.5822@14.095833 14.095833 832.5822 254.2227@13.3790245 13.3790245 254.2227 Isopentadecylic acid 464.3467@13.483848 13.483848 464.3467 454.3622@13.488486 13.488486 454.3622 440.3479@13.510034 13.510034 440.3479 232.9374@13.496 13.496 232.9374 368.2511@14.010024 14.010024 368.2511 281.9646@13.497 13.497 281.9646 484.2006@13.503176 13.503176 484.2006 62.9955@13.500059 13.500059 62.9955 D1-2-Hydroxymethylethisterone - 13.49303 188.948@13.499 13.499 188.948 316.2153@13.500565 13.500565 316.2153 448.3509@13.558075 13.558075 448.3509 2-Hydroxyethinylestradiol - 13.500651 13E,17-octadecadienoic acid 566.484@13.499 13.499 566.484 341.2091@13.498096 13.498096 341.2091 C14 H34 N2 O6 298.1586@13.500617 13.500617 298.1586 C37 H66 N2 O3 S2 338.1976@13.544702 13.544702 338.1976 C33 H62 N2 O6 C16 H32 N2 O6 884.6801@13.500932 13.500932 884.6801 C35 H69 Cl N4 O2 638.4536@13.5 13.5 638.4536 378.2777@13.467488 13.467488 378.2777 Embelin - 13.56923 282.0353@13.501 13.501 282.0353 C15 H31 N3 O7 281.049@13.501 13.501 281.049 476.3335@13.501 13.501 476.3335 C43 H86 N2 S3 998.8124@13.502349 13.502349 998.8124 466.3627@13.4602785 13.4602785 466.3627 764.5791@13.502561 13.502561 764.5791 684.5493@13.502983 13.502983 684.5493 Arg Asn Gln 667.4353@13.50287 13.50287 667.4353 C38 H62 N4 O7 S C20 H32 N4 O S 490.3589@13.477655 13.477655 490.3589 C20 H38 N10 O2 300.2625@13.559714 13.559714 300.2625 280.8841@13.509 13.509 280.8841 422.3308@13.53044 13.53044 422.3308 281.922@13.512 13.512 281.922 280.8238@13.518 13.518 280.8238 C35 H41 N S C18 H33 N3 O6 C35 H41 N S - 13.613512 326.2355@13.523882 13.523882 326.2355 538.4197@13.538501 13.538501 538.4197 416.2129@13.615 13.615 416.2129 348.2255@13.542621 13.542621 348.2255 13E,17-octadecadienoic acid - 13.561291 C34 H56 O S - 13.627053 610.516@13.629 13.629 610.516 2-propyl-tridecanoic acid 998.8108@13.535795 13.535795 998.8108 1,2-di-(8Z,11Z,14Z-eicosatrienoyl)-sn-glycerol 667.5411@13.637309 13.637309 667.5411 BUTACAINE C24 H40 O S - 13.639401 753.5154@13.638081 13.638081 753.5154 Stearic acid - 13.633164 736.5234@13.637481 13.637481 736.5234 C23 H44 N10 O2 - 13.60389 764.5796@13.640543 13.640543 764.5796 312.1756@13.535845 13.535845 312.1756 C20 H38 N10 O2 - 13.820251 1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy)vitamin D3 / 1alpha,25-dihydroxy-2beta-(5-hydroxypentoxy - 13.625875 380.2739@14.09086 14.09086 380.2739 572.4959@13.646754 13.646754 572.4959 310.2077@13.648 13.648 310.2077 Isopentadecylic acid - 13.64712 300.0314@13.666878 13.666878 300.0314 1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22-oxachole 4,7,10,13,16-docosapentaenoic acid - 13.672926 C35 H41 N S - 13.694716 538.4196@13.69145 13.69145 538.4196 Castasterone 256.2396@13.65802 13.65802 256.2396 C23 H48 N2 O6 5Z,11Z,14Z-eicosatrienoic acid C32 H52 S 14-methyl-8E-hexadecenoic acid 1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22-oxachole - 13.823613 306.2537@13.770018 13.770018 306.2537 560.4015@13.842103 13.842103 560.4015 C27 H58 N2 O8 C24 H48 N6 O3 C27 H50 N2 O S2 C29 H43 N9 O3 C40 H62 S 541.2754@13.914476 13.914476 541.2754 C28 H56 N6 O4 306.254@13.986239 13.986239 306.254 C24 H32 N6 4,7,10,13-docosatetraenoic acid C17 H39 N7 O2 C32 H52 S - 14.057557 Desmosine - 14.067394 565.3476@14.058629 14.058629 565.3476 448.3513@13.939761 13.939761 448.3513 363.2365@14.173667 14.173667 363.2365 C36 H60 O S 781.5706@14.182077 14.182077 781.5706 466.3128@14.141231 14.141231 466.3128 C31 H65 Cl N4 O4 Teasterone 390.2974@14.163308 14.163308 390.2974 C18 H39 Cl N4 O2 TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6] 322.2436@14.164 14.164 322.2436 D1-2-Hydroxymethylethisterone - 14.157091 C43 H68 O C33 H69 Cl N4 O2 518.3938@13.862469 13.862469 518.3938 C11 H30 N6 O S2 Stearic acid - 14.151329 292.2157@14.167021 14.167021 292.2157 474.3658@14.091581 14.091581 474.3658 256.8787@14.166 14.166 256.8787 2-Hydroxyethinylestradiol - 14.172573 C32 H52 S - 14.172506 C13 H31 N3 O7 2-propyl-tridecanoic acid - 14.184761 C33 H62 N2 O S 602.4512@14.170352 14.170352 602.4512 812.6786@14.170924 14.170924 812.6786 C14 H32 N2 O6 62.9957@14.169408 14.169408 62.9957 764.5791@14.18107 14.18107 764.5791 Monensin C41 H86 N2 S3 Embelin - 14.03012 1alpha,25-dihydroxy-11alpha-phenylvitamin D3 / 1alpha,25-dihydroxy-11alpha-phenylcholecalciferol 974.8126@14.175894 14.175894 974.8126 760.6157@14.138974 14.138974 760.6157 298.1586@14.239374 14.239374 298.1586 Arg Ala Phe C20 H33 Cl N2 O 314.1957@14.170471 14.170471 314.1957 450.3266@14.28533 14.28533 450.3266 398.2654@14.17152 14.17152 398.2654 879.6627@14.340991 14.340991 879.6627 827.5635@14.134377 14.134377 827.5635 C29 H13 N3 O17 S C25 H50 N8 S 823.6138@14.194408 14.194408 823.6138 836.6186@14.197841 14.197841 836.6186 217.9412@14.090874 14.090874 217.9412 219.9392@14.067065 14.067065 219.9392 C35 H64 N2 O S 389.2519@14.25782 14.25782 389.2519 466.3618@14.130527 14.130527 466.3618 C36 H60 O S - 14.246662 284.1406@14.25 14.25 284.1406 445.227@14.252709 14.252709 445.227 282.8673@14.252 14.252 282.8673 424.347@14.23153 14.23153 424.347 C27 H61 Cl N10 O2 412.3531@14.191902 14.191902 412.3531 509.2864@14.256069 14.256069 509.2864 570.5144@14.25635 14.25635 570.5144 142.9429@14.255 14.255 142.9429 C38 H66 N4 O7 S 298.1586@14.233237 14.233237 298.1586 642.4924@14.256 14.256 642.4924 5-octadecylenic acid C16 H34 N2 O6 Embelin - 14.221526 2-Hydroxyethinylestradiol - 14.242135 448.3525@14.264854 14.264854 448.3525 C37 H66 N2 O S C35 H71 Cl N4 O2 Isoacitretin - 14.245813 283.0797@14.257 14.257 283.0797 D1-2-Hydroxymethylethisterone - 14.2670965 760.6177@14.341578 14.341578 760.6177 318.2307@14.258724 14.258724 318.2307 C36 H62 N8 O S 890.7265@14.259027 14.259027 890.7265 654.3056@14.258 14.258 654.3056 C43 H88 N2 S3 232.9384@14.258 14.258 232.9384 518.3941@14.14017 14.14017 518.3941 378.2746@14.362191 14.362191 378.2746 671.4665@14.25635 14.25635 671.4665 C24 H33 N S 958.7149@14.258 14.258 958.7149 62.9956@14.257821 14.257821 62.9956 C40 H82 N2 S3 764.5785@14.275477 14.275477 764.5785 Phe Pro Arg 283.9624@14.259 14.259 283.9624 436.352@14.198328 14.198328 436.352 C20 H50 N10 O2 S 283.0311@14.262 14.262 283.0311 486.2146@14.259612 14.259612 486.2146 474.3662@14.25315 14.25315 474.3662 283.9083@14.265 14.265 283.9083 TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6] - 14.246315 2-propyl-tridecanoic acid - 14.1904745 781.569@14.208622 14.208622 781.569 257.2424@14.2721 14.2721 257.2424 217.9412@14.320266 14.320266 217.9412 219.9386@14.304388 14.304388 219.9386 328.2609@14.35847 14.35847 328.2609 C20 H37 Cl O3 S3 5,11-Eicosadienoic acid C26 H44 O S 394.2832@14.4797 14.4797 394.2832 282.2543@14.369413 14.369413 282.2543 10-methyl-hexadecanoic acid Hexacosanedioic acid C31 H66 N2 O8 606.242@14.579564 14.579564 606.242 584.2605@14.602039 14.602039 584.2605 983.9934@14.644161 14.644161 983.9934 806.9897@14.525529 14.525529 806.9897 920.7118@14.698432 14.698432 920.7118 510.3363@14.691 14.691 510.3363 324.2259@14.439134 14.439134 324.2259 Isoarachidic acid 1alpha,25-dihydroxy-11alpha-phenylvitamin D3 / 1alpha,25-dihydroxy-11alpha-phenylcholecalciferol - 14.59837 723.6014@14.6996155 14.6996155 723.6014 C19 H36 N10 C17 H39 Cl N6 O2 282.2543@14.518519 14.518519 282.2543 1-(13Z-docosenoyl)-2-(7Z,10Z,13Z,16Z,19Z-docosapentaenoyl)-sn-glycerol 2-propyl-tridecanoic acid - 14.700806 326.1897@14.6981535 14.6981535 326.1897 878.6648@14.467001 14.467001 878.6648 Loroxanthin ester/ Loroxanthin dodecenoate 836.6183@14.563954 14.563954 836.6183 806.6136@14.668071 14.668071 806.6136 10-methyl-heptadecanoic acid 10-methyl-hexadecanoic acid - 14.706145 Embelin - 14.70403 642.5742@14.703775 14.703775 642.5742 312.1747@14.700556 14.700556 312.1747 338.2417@14.700956 14.700956 338.2417 C21 H46 N4 O4 S 594.4826@14.616908 14.616908 594.4826 TG(16:1(9Z)/18:3(9Z,12Z,15Z)/20:4(5Z,8Z,11Z,14Z))[iso6] - 14.702043 Bilirubin 606.242@14.765793 14.765793 606.242 296.2692@14.763 14.763 296.2692 426.3682@14.65917 14.65917 426.3682 C40 H66 O S 805.5714@14.809317 14.809317 805.5714 873.5659@14.725594 14.725594 873.5659 70.003@0.68084306 0.68084306 70.003 131.9727@0.68829954 0.68829954 131.9727 970.0129@0.75699204 0.75699204 970.0129 867.0101@0.6903803 0.6903803 867.0101 181.9801@0.7733422 0.7733422 181.9801 273.9656@0.77480966 0.77480966 273.9656 957.9802@0.8061906 0.8061906 957.9802 117.9941@0.77722776 0.77722776 117.9941 958.975@0.7546766 0.7546766 958.975 115.9957@0.7812857 0.7812857 115.9957 207.9799@0.80108494 0.80108494 207.9799 161.9831@0.7809761 0.7809761 161.9831 99.9643@0.78965807 0.78965807 99.9643 97.9672@0.8230587 0.8230587 97.9672 80.9645@0.7956479 0.7956479 80.9645 165.951@0.7982382 0.7982382 165.951 227.972@0.79969555 0.79969555 227.972 295.9574@0.8072306 0.8072306 295.9574 187.9361@0.8022791 0.8022791 187.9361 255.9253@0.8031791 0.8031791 255.9253 323.9124@0.8064231 0.8064231 323.9124 C19 H6 N4 O17 S3 649.8549@0.81032664 0.81032664 649.8549 603.9165@0.8085858 0.8085858 603.9165 717.8437@0.80915576 0.80915576 717.8437 C19 H4 Cl2 N6 O12 S4 263.9828@0.81507015 0.81507015 263.9828 763.7747@0.8151866 0.8151866 763.7747 C23 H Cl N2 O17 S3 823.7122@0.8183281 0.8183281 823.7122 765.7689@0.8152744 0.8152744 765.7689 645.7863@0.81798553 0.81798553 645.7863 815.6964@0.8179863 0.8179863 815.6964 146.1044@0.8167072 0.8167072 146.1044 214.0919@0.81881434 0.81881434 214.0919 200.0767@0.81822383 0.81822383 200.0767 573.8366@0.81823415 0.81823415 573.8366 813.6991@0.8213769 0.8213769 813.6991 262.0082@0.82123 0.82123 262.0082 C16 H5 Cl3 N2 O8 S5 743.7062@0.8206377 0.8206377 743.7062 675.7226@0.82286197 0.82286197 675.7226 449.8603@0.8225781 0.8225781 449.8603 381.8743@0.8230017 0.8230017 381.8743 633.7643@0.82244396 0.82244396 633.7643 803.6691@0.8259865 0.8259865 803.6691 C15 H3 Cl3 N2 O10 S5 313.8852@0.8264853 0.8264853 313.8852 687.6843@0.82798624 0.82798624 687.6843 735.682@0.8250424 0.8250424 735.682 607.7338@0.8251058 0.8251058 607.7338 487.7757@0.83206296 0.83206296 487.7757 509.8032@0.82476866 0.82476866 509.8032 507.824@0.82818526 0.82818526 507.824 695.7456@0.83047295 0.83047295 695.7456 132.0869@0.8364264 0.8364264 132.0869 565.7811@0.83034813 0.83034813 565.7811 723.6389@0.8329772 0.8329772 723.6389 305.8416@0.83199614 0.83199614 305.8416 725.6552@0.8290263 0.8290263 725.6552 715.6232@0.83297914 0.83297914 715.6232 673.6632@0.8370893 0.8370893 673.6632 843.558@0.8354829 0.8354829 843.558 729.6478@0.8359798 0.8359798 729.6478 845.547@0.83598614 0.83598614 845.547 671.6894@0.8285696 0.8285696 671.6894 847.5413@0.8366446 0.8366446 847.5413 303.8579@0.8359728 0.8359728 303.8579 709.5885@0.8379777 0.8379777 709.5885 785.5998@0.836478 0.836478 785.5998 837.5197@0.8366385 0.8366385 837.5197 655.6594@0.8326026 0.8326026 655.6594 177.0507@0.83515435 0.83515435 177.0507 831.5137@0.83597374 0.83597374 831.5137 705.5985@0.8391727 0.8391727 705.5985 815.4773@0.83810514 0.83810514 815.4773 527.6751@0.8384832 0.8384832 527.6751 240.108@0.8377285 0.8377285 240.108 649.6399@0.83198893 0.83198893 649.6399 577.6339@0.83850205 0.83850205 577.6339 645.6349@0.8368229 0.8368229 645.6349 707.5957@0.83659154 0.83659154 707.5957 641.6171@0.8369822 0.8369822 641.6171 637.6102@0.8390794 0.8390794 637.6102 633.5744@0.8409746 0.8409746 633.5744 283.8232@0.8370917 0.8370917 283.8232 C7 H Cl3 O7 S5 173.0297@0.83820045 0.83820045 173.0297 595.6476@0.8338933 0.8338933 595.6476 821.4998@0.84085417 0.84085417 821.4998 293.8397@0.83560693 0.83560693 293.8397 813.4531@0.8429779 0.8429779 813.4531 499.7804@0.84098613 0.84098613 499.7804 695.5558@0.84197825 0.84197825 695.5558 697.5612@0.84109974 0.84109974 697.5612 376.1448@0.8377719 0.8377719 376.1448 308.1548@0.84126383 0.84126383 308.1548 639.614@0.8357922 0.8357922 639.614 629.5842@0.8392079 0.8392079 629.5842 817.4749@0.83870184 0.83870184 817.4749 439.8379@0.8393243 0.8393243 439.8379 457.7028@0.84043413 0.84043413 457.7028 94.0521@0.84061855 0.84061855 94.0521 643.6104@0.8391099 0.8391099 643.6104 497.8001@0.83807015 0.83807015 497.8001 827.4945@0.84012383 0.84012383 827.4945 819.4798@0.8412528 0.8412528 819.4798 111.0794@0.84017813 0.84017813 111.0794 242.0998@0.841869 0.841869 242.0998 805.458@0.84417266 0.84417266 805.458 803.4649@0.8433075 0.8433075 803.4649 567.6096@0.84518135 0.84518135 567.6096 109.0633@0.8444824 0.8444824 109.0633 575.6021@0.8445898 0.8445898 575.6021 627.5788@0.8428796 0.8428796 627.5788 C36 H71 Cl2 N7 O2 S 685.5324@0.84798604 0.84798604 685.5324 C29 H65 N15 105.0426@0.8423111 0.8423111 105.0426 619.5562@0.8462145 0.8462145 619.5562 679.5147@0.8479889 0.8479889 679.5147 799.4301@0.8493481 0.8493481 799.4301 801.4375@0.84351015 0.84351015 801.4375 561.5964@0.8457071 0.8457071 561.5964 681.5122@0.8443152 0.8443152 681.5122 308.0925@0.8842796 0.8842796 308.0925 809.4357@0.846963 0.846963 809.4357 627.7618@0.8444817 0.8444817 627.7618 345.7342@0.84732217 0.84732217 345.7342 214.0558@0.86390024 0.86390024 214.0558 687.535@0.8449958 0.8449958 687.535 C36 H73 Cl2 N5 O2 132.0541@0.8510022 0.8510022 132.0541 89.0474@0.85859907 0.85859907 89.0474 125.0146@0.85291713 0.85291713 125.0146 226.0682@0.901323 0.901323 226.0682 90.0315@0.9299216 0.9299216 90.0315 174.11@0.8568882 0.8568882 174.11 80.9645@0.8568094 0.8568094 80.9645 206.026@0.86257344 0.86257344 206.026 75.0321@0.8643603 0.8643603 75.0321 321.9423@0.8376255 0.8376255 321.9423 307.9259@0.8629859 0.8629859 307.9259 299.1208@0.883181 0.883181 299.1208 119.0577@0.8827116 0.8827116 119.0577 957.9795@0.92937464 0.92937464 957.9795 263.9827@0.83403695 0.83403695 263.9827 146.069@0.8866542 0.8866542 146.069 Gulonic acid 204.0276@0.8714467 0.8714467 204.0276 129.0443@0.8815032 0.8815032 129.0443 C7 H4 N2 O9 177.0156@0.8822769 0.8822769 177.0156 166.0471@0.8802025 0.8802025 166.0471 180.1761@0.89758027 0.89758027 180.1761 218.1599@0.8806761 0.8806761 218.1599 187.0483@0.8925767 0.8925767 187.0483 206.0534@0.89797467 0.89797467 206.0534 354.0955@0.8938153 0.8938153 354.0955 243.0671@0.8958515 0.8958515 243.0671 555.1632@0.8933948 0.8933948 555.1632 175.096@0.89931244 0.89931244 175.096 D-Homoserine 504.1471@0.90218335 0.90218335 504.1471 547.178@0.89955205 0.89955205 547.178 233.0561@0.89930564 0.89930564 233.0561 280.0608@0.90739864 0.90739864 280.0608 132.0882@0.90063876 0.90063876 132.0882 Glycolaldehyde - 0.89615333 193.9995@0.8855553 0.8855553 193.9995 326.1218@0.90498453 0.90498453 326.1218 323.0893@0.90737695 0.90737695 323.0893 324.086@0.906031 0.906031 324.086 368.2683@0.904482 0.904482 368.2683 188.0488@0.9085762 0.9085762 188.0488 258.0612@0.9127226 0.9127226 258.0612 426.0732@0.90899 0.90899 426.0732 410.1334@0.9125784 0.9125784 410.1334 340.1162@0.9149829 0.9149829 340.1162 308.1118@0.91285145 0.91285145 308.1118 316.1@0.9161224 0.9161224 316.1 358.1209@0.9257823 0.9257823 358.1209 128.0577@0.8844768 0.8844768 128.0577 321.0854@0.93222576 0.93222576 321.0854 147.088@0.92928135 0.92928135 147.088 80.9644@0.9309773 0.9309773 80.9644 275.1111@0.9325756 0.9325756 275.1111 Sulfate 103.0624@0.93834555 0.93834555 103.0624 236.0699@0.9411437 0.9411437 236.0699 235.0709@0.9429723 0.9429723 235.0709 294.071@0.94864315 0.94864315 294.071 293.0789@0.9474751 0.9474751 293.0789 338.1014@0.94868946 0.94868946 338.1014 956.9777@0.9511586 0.9511586 956.9777 257.0661@0.954308 0.954308 257.0661 344.1013@0.9517376 0.9517376 344.1013 279.104@0.9499806 0.9499806 279.104 106.0263@0.95497495 0.95497495 106.0263 286.0891@0.9559729 0.9559729 286.0891 beta-Alanine 156.0529@0.9629744 0.9629744 156.0529 295.1234@0.9687531 0.9687531 295.1234 150.0518@1.004485 1.004485 150.0518 264.0892@0.97397447 0.97397447 264.0892 352.1171@0.97636634 0.97636634 352.1171 262.0834@0.97698516 0.97698516 262.0834 351.1197@0.9772373 0.9772373 351.1197 428.1691@0.97778064 0.97778064 428.1691 C18 H16 N4 O3 516.1814@0.98348725 0.98348725 516.1814 268.0791@1.0280627 1.0280627 268.0791 C21 H20 N14 O2 164.0676@0.98382753 0.98382753 164.0676 286.9472@1.0116254 1.0116254 286.9472 139.9474@1.0368673 1.0368673 139.9474 879.9885@1.0709865 1.0709865 879.9885 120.0436@1.1831398 1.1831398 120.0436 297.1362@1.1839685 1.1839685 297.1362 258.1141@1.1829724 1.1829724 258.1141 350.125@1.1827501 1.1827501 350.125 253.0524@1.1810728 1.1810728 253.0524 521.2243@1.1875234 1.1875234 521.2243 256.1383@1.1877841 1.1877841 256.1383 492.271@1.187525 1.187525 492.271 279.1302@1.1757926 1.1757926 279.1302 125.9981@1.1729488 1.1729488 125.9981 375.1923@1.1874038 1.1874038 375.1923 405.1531@1.1875579 1.1875579 405.1531 355.1816@1.1876293 1.1876293 355.1816 93.0323@1.1833645 1.1833645 93.0323 220.0939@1.1899636 1.1899636 220.0939 130.0621@1.1906351 1.1906351 130.0621 185.0648@1.185059 1.185059 185.0648 328.1349@1.1713564 1.1713564 328.1349 264.1004@1.1924764 1.1924764 264.1004 238.1042@1.1672634 1.1672634 238.1042 867.011@1.1711828 1.1711828 867.011 100.0522@1.1927574 1.1927574 100.0522 C6 H19 Cl N6 S2 C14 H12 N10 S 75.0319@1.1874729 1.1874729 75.0319 117.0421@1.1832292 1.1832292 117.0421 347.0611@1.2179676 1.2179676 347.0611 358.1462@1.2197082 1.2197082 358.1462 366.1324@1.2299757 1.2299757 366.1324 147.0894@1.2311885 1.2311885 147.0894 76.0164@1.2329671 1.2329671 76.0164 248.0698@1.2372935 1.2372935 248.0698 956.9756@1.2501154 1.2501154 956.9756 220.02@1.2409843 1.2409843 220.02 983.9945@1.2210892 1.2210892 983.9945 295.9995@1.2412118 1.2412118 295.9995 112.016@1.2417909 1.2417909 112.016 360.056@1.2534105 1.2534105 360.056 192.144@1.251293 1.251293 192.144 218.0517@1.255312 1.255312 218.0517 217.0602@1.2523549 1.2523549 217.0602 290.0446@1.2551206 1.2551206 290.0446 130.0276@1.2582657 1.2582657 130.0276 174.0169@1.2591093 1.2591093 174.0169 168.1824@1.2603557 1.2603557 168.1824 358.0372@1.2620223 1.2620223 358.0372 294.0361@1.2659843 1.2659843 294.0361 117.0784@1.2672548 1.2672548 117.0784 447.1575@1.2669662 1.2669662 447.1575 279.1306@1.2407196 1.2407196 279.1306 222.0192@1.2415429 1.2415429 222.0192 Lactate 308.0404@1.1994884 1.1994884 308.0404 C12 H10 O S 168.0282@1.2906506 1.2906506 168.0282 188.0487@1.2800795 1.2800795 188.0487 C12 H10 O S - 1.2723159 175.9621@1.254483 1.254483 175.9621 168.0276@1.3661077 1.3661077 168.0276 202.0449@1.3647232 1.3647232 202.0449 1-Hydroxy-2-naphthoic acid C16 H2 O2 C3 H4 N2 O4 202.0454@1.6864398 1.6864398 202.0454 181.0733@1.6640223 1.6640223 181.0733 190.0483@1.746988 1.746988 190.0483 979.0388@1.7523098 1.7523098 979.0388 Tyrosine 244.0685@1.8405735 1.8405735 244.0685 984.996@1.9484613 1.9484613 984.996 244.0694@1.943915 1.943915 244.0694 983.9939@2.1364033 2.1364033 983.9939 956.9754@1.9869934 1.9869934 956.9754 310.1252@2.0644608 2.0644608 310.1252 351.1856@2.0682733 2.0682733 351.1856 548.3343@2.2179606 2.2179606 548.3343 267.0664@2.0769396 2.0769396 267.0664 243.1062@2.0750623 2.0750623 243.1062 216.0723@2.1456718 2.1456718 216.0723 956.9747@2.3190212 2.3190212 956.9747 302.007@2.189089 2.189089 302.007 979.9808@2.1859882 2.1859882 979.9808 240.021@2.2341201 2.2341201 240.021 342.1074@2.2635694 2.2635694 342.1074 150.0494@2.2519343 2.2519343 150.0494 105.0506@2.258003 2.258003 105.0506 130.0451@2.2884557 2.2884557 130.0451 172.0338@2.2739336 2.2739336 172.0338 925.0523@2.2847111 2.2847111 925.0523 60.0212@2.2746005 2.2746005 60.0212 202.0628@2.3030794 2.3030794 202.0628 369.155@2.2835999 2.2835999 369.155 352.0554@2.2917006 2.2917006 352.0554 284.1688@2.286374 2.286374 284.1688 257.1228@2.285928 2.285928 257.1228 342.1085@2.296644 2.296644 342.1085 243.1073@2.292485 2.292485 243.1073 267.0686@2.2943227 2.2943227 267.0686 240.0218@2.3380067 2.3380067 240.0218 202.0568@2.3007424 2.3007424 202.0568 216.0615@2.4150105 2.4150105 216.0615 958.9724@2.3842907 2.3842907 958.9724 979.981@2.4689078 2.4689078 979.981 74.0366@2.5336978 2.5336978 74.0366 216.0684@2.4967644 2.4967644 216.0684 958.9735@2.5902224 2.5902224 958.9735 189.0194@2.637024 2.637024 189.0194 146.0352@2.6712005 2.6712005 146.0352 230.0757@2.6815403 2.6815403 230.0757 a-hydroxybutyrate 216.0796@2.6733682 2.6733682 216.0796 215.0833@2.6824002 2.6824002 215.0833 240.0214@2.6879773 2.6879773 240.0214 189.0243@2.6848443 2.6848443 189.0243 130.0451@2.6759818 2.6759818 130.0451 242.0754@2.6973858 2.6973858 242.0754 146.0352@2.6822238 2.6822238 146.0352 216.065@2.7738957 2.7738957 216.065 293.1459@2.798961 2.798961 293.1459 131.0941@2.798742 2.798742 131.0941 203.1147@2.8020754 2.8020754 203.1147 146.0557@2.9115589 2.9115589 146.0557 88.0159@2.9122257 2.9122257 88.0159 706.9966@2.8840637 2.8840637 706.9966 147.9469@3.0597446 3.0597446 147.9469 983.9948@3.0744843 3.0744843 983.9948 304.0052@3.0830617 3.0830617 304.0052 958.973@3.0965614 3.0965614 958.973 116.0444@3.1372318 3.1372318 116.0444 561.1932@3.167657 3.167657 561.1932 88.0518@3.166108 3.166108 88.0518 577.2385@3.168344 3.168344 577.2385 702.3303@3.1671612 3.1671612 702.3303 684.2698@3.1687884 3.1687884 684.2698 358.158@3.164538 3.164538 358.158 696.3101@3.1655889 3.1655889 696.3101 73.0166@3.1682527 3.1682527 73.0166 571.2167@3.1683602 3.1683602 571.2167 690.2916@3.1679301 3.1679301 690.2916 352.138@3.1673276 3.1673276 352.138 364.1774@3.167161 3.167161 364.1774 250.0553@3.1647737 3.1647737 250.0553 555.1719@3.1682332 3.1682332 555.1719 p-HYDROXYCINNAMALDEHYDE 104.0529@3.1694484 3.1694484 104.0529 233.0647@3.1706295 3.1706295 233.0647 207.0667@3.1700523 3.1700523 207.0667 283.1116@3.1808755 3.1808755 283.1116 277.0917@3.174847 3.174847 277.0917 258.1063@3.2164497 3.2164497 258.1063 254.0366@3.210732 3.210732 254.0366 230.0774@3.2161624 3.2161624 230.0774 333.1497@3.234724 3.234724 333.1497 327.1296@3.2330577 3.2330577 327.1296 308.0465@3.2369502 3.2369502 308.0465 172.0713@3.239851 3.239851 172.0713 374.1169@3.2565796 3.2565796 374.1169 260.1246@3.2582464 3.2582464 260.1246 984.9965@3.3379464 3.3379464 984.9965 70.003@3.6433177 3.6433177 70.003 412.1522@3.416579 3.416579 412.1522 202.0821@3.4159565 3.4159565 202.0821 248.088@3.4151008 3.4151008 248.088 983.9943@3.6115072 3.6115072 983.9943 366.1409@3.5962083 3.5962083 366.1409 216.0618@3.6231308 3.6231308 216.0618 202.0453@3.6283684 3.6283684 202.0453 316.101@3.6386745 3.6386745 316.101 Glucoheptonic acid 262.0462@3.6434534 3.6434534 262.0462 C16 H12 N4 O3 S 656.2313@3.6431913 3.6431913 656.2313 C20 H7 N3 204.2073@3.6438615 3.6438615 204.2073 310.1261@3.6585417 3.6585417 310.1261 462.1273@3.6681085 3.6681085 462.1273 586.1936@3.6792338 3.6792338 586.1936 890.2838@3.6800702 3.6800702 890.2838 216.0737@3.74215 3.74215 216.0737 C16 H18 O S 230.0773@3.7542288 3.7542288 230.0773 186.0511@3.7469058 3.7469058 186.0511 160.0503@3.7392983 3.7392983 160.0503 175.986@3.8354957 3.8354957 175.986 94.0409@3.870172 3.870172 94.0409 130.1588@3.8814237 3.8814237 130.1588 434.1498@3.882392 3.882392 434.1498 890.2841@3.8837595 3.8837595 890.2841 250.1048@3.8871918 3.8871918 250.1048 110.0727@4.005916 4.005916 110.0727 325.0219@4.1072598 4.1072598 325.0219 80.9646@4.102478 4.102478 80.9646 C21 H3 N O3 S 447.9977@4.10307 4.10307 447.9977 246.0553@4.625671 4.625671 246.0553 300.0256@4.785468 4.785468 300.0256 300.0272@4.799751 4.799751 300.0272 325.9985@4.857045 4.857045 325.9985 108.0567@4.87919 4.87919 108.0567 979.9806@4.8705435 4.8705435 979.9806 394.161@5.0911303 5.0911303 394.161 246.0556@5.16527 5.16527 246.0556 300.1176@5.344122 5.344122 300.1176 324.0777@5.3429093 5.3429093 324.0777 273.081@5.343449 5.343449 273.081 542.2686@5.832165 5.832165 542.2686 504.201@5.8971705 5.8971705 504.201 452.1454@5.89879 5.89879 452.1454 469.1345@5.8975134 5.8975134 469.1345 685.5681@6.0342216 6.0342216 685.5681 463.1815@6.1027684 6.1027684 463.1815 685.5679@6.0822625 6.0822625 685.5679 214.0219@6.3963003 6.3963003 214.0219 315.0369@6.5745416 6.5745416 315.0369 150.1039@6.5749707 6.5749707 150.1039 452.2393@6.6823754 6.6823754 452.2393 422.1916@6.7643228 6.7643228 422.1916 247.9109@7.105053 7.105053 247.9109 406.1943@8.983535 8.983535 406.1943 508.2274@9.108136 9.108136 508.2274 242.1503@9.496608 9.496608 242.1503 2-Hydroxyethinylestradiol - 10.202765 565.3356@10.502693 10.502693 565.3356 344.1601@10.566278 10.566278 344.1601 C24 H39 N13 O2 541.6128@11.238157 11.238157 541.6128 342.2062@11.289953 11.289953 342.2062 C25 H28 O5 369.2468@11.576801 11.576801 369.2468 Panaxytriol - 11.984834 806.99@12.516328 12.516328 806.99 300.2328@13.274059 13.274059 300.2328 392.2515@13.504857 13.504857 392.2515 368.2611@13.6336155 13.6336155 368.2611 (22S)-1alpha,22,25-trihydroxy-23,24-tetradehydro-24a,24b-dihomo-20-epivitamin D3 / (22S)-1alpha,22,2 1alpha,25-dihydroxy-26,27-dimethyl-22-oxavitamin D3 / 1alpha,25-dihydroxy-26,27-dimethyl-22-oxachole - 13.655915 806.9898@13.7532 13.7532 806.9898 C20 H15 N5 O19 S2 512.4752@14.172365 14.172365 512.4752 878.6651@14.117026 14.117026 878.6651 878.6635@14.242883 14.242883 878.6635 879.6398@14.215944 14.215944 879.6398 450.322@14.198205 14.198205 450.322 801.5478@14.1023445 14.1023445 801.5478 763.5107@14.568735 14.568735 763.5107 558.4613@14.556357 14.556357 558.4613 919.5506@14.664494 14.664494 919.5506 871.5505@14.631808 14.631808 871.5505 851.5642@14.693969 14.693969 851.5642 614.5437@14.70254 14.70254 614.5437 304.0055@14.675605 14.675605 304.0055 C15 H22 Cl3 N15 O S5 493.3669@14.585788 14.585788 493.3669 871.5511@14.840827 14.840827 871.5511 450.3191@14.635742 14.635742 450.3191 808.6139@14.740856 14.740856 808.6139 746.5536@14.858231 14.858231 746.5536 858.5321@14.914298 14.914298 858.5321 610.5601@14.891351 14.891351 610.5601 121.0455@0.74017364 0.74017364 121.0455 C4 H Cl N2 O4 - 0.67553717 C14 H8 N6 O5 S4 783.827@0.8094461 0.8094461 783.827 663.841@0.81105703 0.81105703 663.841 C6 H13 Cl3 N6 S4 713.7795@0.81350243 0.81350243 713.7795 721.7951@0.8141826 0.8141826 721.7951 323.9059@0.8183969 0.8183969 323.9059 241.9359@0.81960344 0.81960344 241.9359 C18 H6 Cl2 O S4 C21 H3 Cl3 N2 O3 S4 C15 H3 Cl3 N2 O11 S4 C9 H4 O8 S4 301.8904@0.82439625 0.82439625 301.8904 679.714@0.8220113 0.8220113 679.714 C15 H4 Cl2 O13 S5 C3 H4 Cl2 O4 693.689@0.8293808 0.8293808 693.689 C12 H Cl3 N4 O9 S5 683.676@0.82906216 0.82906216 683.676 313.8827@0.8293268 0.8293268 313.8827 C4 H2 Cl2 N2 O3 S3 615.6836@0.8300016 0.8300016 615.6836 C41 H81 N3 O2 817.4312@0.8390116 0.8390116 817.4312 805.4494@0.84099275 0.84099275 805.4494 799.4284@0.8442175 0.8442175 799.4284 283.7993@0.843432 0.843432 283.7993 589.5831@0.84449244 0.84449244 589.5831 563.5929@0.8452027 0.8452027 563.5929 813.4103@0.845247 0.845247 813.4103 635.5383@0.84423655 0.84423655 635.5383 637.5334@0.84599686 0.84599686 637.5334 120.9543@0.8688627 0.8688627 120.9543 259.9964@0.86801225 0.86801225 259.9964 243.058@0.88923097 0.88923097 243.058 259.0509@0.8870127 0.8870127 259.0509 244.0346@0.88978446 0.88978446 244.0346 983.9957@0.8715606 0.8715606 983.9957 C5 H6 Cl3 N3 O6 S 93.0326@0.90790397 0.90790397 93.0326 198.8954@1.0117726 1.0117726 198.8954 238.8612@1.0090157 1.0090157 238.8612 218.9172@1.0145054 1.0145054 218.9172 181.9348@1.0110158 1.0110158 181.9348 231.0496@1.0245084 1.0245084 231.0496 286.8469@1.028003 1.028003 286.8469 402.7512@1.0360085 1.0360085 402.7512 207.8615@1.0505052 1.0505052 207.8615 179.8868@1.0551633 1.0551633 179.8868 343.0214@1.1180187 1.1180187 343.0214 232.0736@1.1210188 1.1210188 232.0736 174.9935@1.1413774 1.1413774 174.9935 95.0371@1.1400032 1.1400032 95.0371 189.0388@1.1220188 1.1220188 189.0388 134.0575@1.125515 1.125515 134.0575 109.0521@1.1830035 1.1830035 109.0521 130.0317@1.1510022 1.1510022 130.0317 182.0478@1.134012 1.134012 182.0478 202.0593@1.2270161 1.2270161 202.0593 187.0521@1.1890038 1.1890038 187.0521 166.0489@1.163007 1.163007 166.0489 198.0748@1.2125132 1.2125132 198.0748 166.0478@1.2390223 1.2390223 166.0478 166.0488@1.3060153 1.3060153 166.0488 95.0369@1.558033 1.558033 95.0369 174.9936@1.5600269 1.5600269 174.9936 189.0094@1.6480365 1.6480365 189.0094 166.0481@2.9919064 2.9919064 166.0481 166.048@3.0707653 3.0707653 166.048 116.046@3.1129177 3.1129177 116.046 126.0309@3.1741164 3.1741164 126.0309 205.9878@3.202076 3.202076 205.9878 182.9984@3.1821167 3.1821167 182.9984 118.0623@3.1848423 3.1848423 118.0623 205.9869@3.239632 3.239632 205.9869 126.0311@3.2395353 3.2395353 126.0311 glyceraldehyde 118.0624@3.455535 3.455535 118.0624 117.0573@3.4342284 3.4342284 117.0573 C5 H4 N2 S2 182.9984@3.4522023 3.4522023 182.9984 80.9645@3.6135645 3.6135645 80.9645 205.0042@3.5971446 3.5971446 205.0042 125.0471@3.6011453 3.6011453 125.0471 C5 H4 N2 S2 - 3.641062 210.0749@3.6371477 3.6371477 210.0749 182.0572@3.6838832 3.6838832 182.0572 118.0626@3.7446024 3.7446024 118.0626 144.0594@3.7286966 3.7286966 144.0594 210.0725@3.784026 3.784026 210.0725 213.009@3.787112 3.787112 213.009 244.0024@3.8611639 3.8611639 244.0024 128.0464@3.8841655 3.8841655 128.0464 152.0489@3.9071672 3.9071672 152.0489 232.0037@3.9111676 3.9111676 232.0037 220.0019@4.004003 4.004003 220.0019 226.1671@4.0771804 4.0771804 226.1671 130.0626@4.0896497 4.0896497 130.0626 806.9898@4.094741 4.094741 806.9898 216.0085@4.1135893 4.1135893 216.0085 desethyletomidate 219.0193@4.1731873 4.1731873 219.0193 246.0184@4.258194 4.258194 246.0184 222.9694@4.692229 4.692229 222.9694 86.0726@4.7552023 4.7552023 86.0726 246.0183@4.7412333 4.7412333 246.0183 231.0193@4.744233 4.744233 231.0193 70.0032@4.784857 4.784857 70.0032 Homoarginine 188.1784@4.786446 4.786446 188.1784 596.1287@4.781052 4.781052 596.1287 220.0012@4.8032384 4.8032384 220.0012 274.0122@4.8272405 4.8272405 274.0122 427.9707@4.8428545 4.8428545 427.9707 204.008@4.8489504 4.8489504 204.008 281.9744@4.8583107 4.8583107 281.9744 349.959@4.8542094 4.8542094 349.959 155.9815@4.9569488 4.9569488 155.9815 284.0351@4.98684 4.98684 284.0351 284.0348@5.089263 5.089263 284.0348 216.0088@5.190911 5.190911 216.0088 136.0521@5.1902714 5.1902714 136.0521 806.9899@5.4280634 5.4280634 806.9899 351.1557@5.2996197 5.2996197 351.1557 159.0675@5.3292646 5.3292646 159.0675 318.1192@5.3348603 5.3348603 318.1192 234.0023@5.3499293 5.3499293 234.0023 202.0254@5.368287 5.368287 202.0254 135.0443@5.375288 5.375288 135.0443 150.0675@5.377288 5.377288 150.0675 244.0015@5.377288 5.377288 244.0015 230.0237@5.59691 5.59691 230.0237 145.0191@5.4100184 5.4100184 145.0191 218.0242@5.4448543 5.4448543 218.0242 138.0626@5.4432936 5.4432936 138.0626 244.0029@5.454404 5.454404 244.0029 218.0233@5.5173006 5.5173006 218.0233 318.1198@5.565125 5.565125 318.1198 221.0684@5.5767717 5.5767717 221.0684 707.5799@5.576306 5.576306 707.5799 318.1194@5.590122 5.590122 318.1194 232.0405@5.62831 5.62831 232.0405 202.0294@5.6494894 5.6494894 202.0294 218.0242@5.7211776 5.7211776 218.0242 314.0426@5.733392 5.733392 314.0426 166.099@5.733096 5.733096 166.099 382.0292@5.7338614 5.7338614 382.0292 331.0319@5.733383 5.733383 331.0319 224.0133@5.7963257 5.7963257 224.0133 318.12@5.8212447 5.8212447 318.12 218.0236@5.9323387 5.9323387 218.0236 241.9197@5.968342 5.968342 241.9197 163.9611@5.968342 5.968342 163.9611 243.9179@5.9693418 5.9693418 243.9179 161.9633@5.9693418 5.9693418 161.9633 745.5898@6.0876083 6.0876083 745.5898 370.1801@6.138248 6.138248 370.1801 270.0188@6.1553593 6.1553593 270.0188 412.1889@6.173361 6.173361 412.1889 358.1142@6.2070704 6.2070704 358.1142 700.0849@6.224918 6.224918 700.0849 232.0405@6.2806034 6.2806034 232.0405 258.0174@6.279371 6.279371 258.0174 700.085@6.2873716 6.2873716 700.085 414.2047@6.363616 6.363616 414.2047 194.0969@6.3043733 6.3043733 194.0969 353.0918@6.3192215 6.3192215 353.0918 438.1667@6.3579636 6.3579636 438.1667 455.1569@6.358378 6.358378 455.1569 490.2225@6.3579636 6.3579636 490.2225 356.0539@6.385381 6.385381 356.0539 386.174@6.2915797 6.2915797 386.174 550.1818@6.410383 6.410383 550.1818 499.1816@6.411383 6.411383 499.1816 534.248@6.4123836 6.4123836 534.248 482.208@6.4123836 6.4123836 482.208 238.0288@6.4523873 6.4523873 238.0288 358.1137@6.4951787 6.4951787 358.1137 398.1735@6.543396 6.543396 398.1735 286.0139@6.575399 6.575399 286.0139 332.1971@6.68134 6.68134 332.1971 205.9527@6.711535 6.711535 205.9527 396.1665@6.712412 6.712412 396.1665 499.2912@6.746415 6.746415 499.2912 372.1946@6.825721 6.825721 372.1946 515.2883@6.8228087 6.8228087 515.2883 379.1068@6.9515953 6.9515953 379.1068 185.0232@6.965437 6.965437 185.0232 368.7737@6.990439 6.990439 368.7737 412.1887@7.004441 7.004441 412.1887 302.0073@7.0794477 7.0794477 302.0073 366.039@7.142454 7.142454 366.039 506.153@7.161084 7.161084 506.153 490.2206@7.1619115 7.1619115 490.2206 224.1044@7.1964593 7.1964593 224.1044 465.3056@6.9908733 6.9908733 465.3056 372.1944@7.2307587 7.2307587 372.1944 529.268@7.2480803 7.2480803 529.268 428.2211@7.2560797 7.2560797 428.2211 302.0074@7.389309 7.389309 302.0074 316.1316@7.349246 7.349246 316.1316 762.3422@7.3545933 7.3545933 762.3422 740.3587@7.3544745 7.3544745 740.3587 374.1103@7.406344 7.406344 374.1103 455.1562@7.4124804 7.4124804 455.1562 264.135@7.4409833 7.4409833 264.135 313.842@7.4496126 7.4496126 313.842 224.9598@7.4485884 7.4485884 224.9598 309.8459@7.4511127 7.4511127 309.8459 465.3066@7.523491 7.523491 465.3066 499.2938@7.5448956 7.5448956 499.2938 466.263@7.563495 7.563495 466.263 465.3063@7.6018176 7.6018176 465.3063 449.3115@7.615931 7.615931 449.3115 466.2545@7.6342306 7.6342306 466.2545 315.109@7.680506 7.680506 315.109 374.1094@7.684377 7.684377 374.1094 170.0456@7.734512 7.734512 170.0456 499.2937@7.7381086 7.7381086 499.2937 563.187@7.803519 7.803519 563.187 314.1265@7.9030905 7.9030905 314.1265 370.1769@7.901181 7.901181 370.1769 568.3225@8.075545 8.075545 568.3225 466.2549@7.738374 7.738374 466.2549 563.1931@8.139774 8.139774 563.1931 181.1097@8.183776 8.183776 181.1097 562.2013@8.243278 8.243278 562.2013 563.1974@8.248278 8.248278 563.1974 454.285@8.43177 8.43177 454.285 632.2453@8.468044 8.468044 632.2453 392.2901@8.500011 8.500011 392.2901 70.0031@8.508584 8.508584 70.0031 310.0804@8.513537 8.513537 310.0804 242.0933@8.514244 8.514244 242.0933 378.0674@8.513783 8.513783 378.0674 168.0942@8.514788 8.514788 168.0942 983.9947@8.720234 8.720234 983.9947 388.291@8.591047 8.591047 388.291 408.2848@8.609132 8.609132 408.2848 517.298@8.611039 8.611039 517.298 585.2879@8.610857 8.610857 585.2879 958.9719@8.682605 8.682605 958.9719 563.1888@8.733789 8.733789 563.1888 392.2896@9.027005 9.027005 392.2896 563.1865@8.722146 8.722146 563.1865 485.2732@8.810617 8.810617 485.2732 Glycoursodeoxycholic acid - 8.816427 590.1178@8.943157 8.943157 590.1178 588.3636@8.979333 8.979333 588.3636 438.2962@8.874289 8.874289 438.2962 366.1455@9.606006 9.606006 366.1455 296.197@9.6865635 9.6865635 296.197 677.2278@9.687701 9.687701 677.2278 309.8593@9.820713 9.820713 309.8593 983.9941@9.944184 9.944184 983.9941 956.9739@9.929504 9.929504 956.9739 460.2787@9.932018 9.932018 460.2787 392.2901@9.945002 9.945002 392.2901 656.1517@9.982593 9.982593 656.1517 453.2822@10.005057 10.005057 453.2822 475.2687@10.039885 10.039885 475.2687 499.2683@10.025887 10.025887 499.2683 314.1743@10.147329 10.147329 314.1743 448.2792@10.171975 10.171975 448.2792 C23 H41 N9 O6 539.3199@10.362837 10.362837 539.3199 633.3219@10.50263 10.50263 633.3219 642.1895@10.576002 10.576002 642.1895 C10 H12 N2 O5 869.5196@10.676244 10.676244 869.5196 589.335@10.670771 10.670771 589.335 566.0237@10.699792 10.699792 566.0237 567.0574@10.703792 10.703792 567.0574 565.8343@10.708565 10.708565 565.8343 280.2383@10.704386 10.704386 280.2383 566.7562@10.712854 10.712854 566.7562 567.5471@10.707792 10.707792 567.5471 566.1205@10.710793 10.710793 566.1205 565.9507@10.715793 10.715793 565.9507 477.2866@10.719891 10.719891 477.2866 642.189@10.823802 10.823802 642.189 312.2228@10.74416 10.74416 312.2228 454.3273@10.900266 10.900266 454.3273 553.3344@10.908019 10.908019 553.3344 806.9903@10.938017 10.938017 806.9903 252.2081@10.937812 10.937812 252.2081 234.161@11.001817 11.001817 234.161 454.3265@11.108073 11.108073 454.3265 531.3292@11.124249 11.124249 531.3292 314.2419@11.26886 11.26886 314.2419 C23 H28 N2 O9 401.2537@11.225836 11.225836 401.2537 542.0384@11.232836 11.232836 542.0384 542.1315@11.234836 11.234836 542.1315 542.0883@11.236881 11.236881 542.0883 567.3506@11.28582 11.28582 567.3506 806.9902@11.491102 11.491102 806.9902 266.2235@11.434852 11.434852 266.2235 567.6372@11.502818 11.502818 567.6372 420.2448@11.523475 11.523475 420.2448 352.2566@11.529869 11.529869 352.2566 364.259@11.533859 11.533859 364.259 617.3647@11.554134 11.554134 617.3647 354.2202@11.755059 11.755059 354.2202 280.2388@11.778878 11.778878 280.2388 366.2758@11.927589 11.927589 366.2758 280.2383@11.886886 11.886886 280.2383 364.2585@12.054198 12.054198 364.2585 392.2902@12.213909 12.213909 392.2902 482.3567@12.218665 12.218665 482.3567 366.2761@12.253969 12.253969 366.2761 538.4188@12.2823515 12.2823515 538.4188 458.3563@12.305916 12.305916 458.3563 490.2911@12.481347 12.481347 490.2911 366.2737@12.308264 12.308264 366.2737 466.3627@12.331918 12.331918 466.3627 320.2702@12.391684 12.391684 320.2702 464.3471@12.420311 12.420311 464.3471 518.3913@12.502929 12.502929 518.3913 416.3241@12.515929 12.515929 416.3241 464.3468@12.540352 12.540352 464.3468 410.301@12.559297 12.559297 410.301 484.3715@12.504964 12.504964 484.3715 466.3624@12.599935 12.599935 466.3624 458.3576@12.628201 12.628201 458.3576 442.3625@12.702786 12.702786 442.3625 418.3061@12.712661 12.712661 418.3061 392.2899@12.941016 12.941016 392.2899 486.3881@12.716084 12.716084 486.3881 468.3758@12.756004 12.756004 468.3758 464.347@12.760945 12.760945 464.347 484.3729@12.762561 12.762561 484.3729 466.3628@13.100467 13.100467 466.3628 470.3602@12.861092 12.861092 470.3602 510.3883@12.909555 12.909555 510.3883 394.3053@12.929178 12.929178 394.3053 432.3232@12.958003 12.958003 432.3232 536.4051@12.986377 12.986377 536.4051 490.3494@13.354591 13.354591 490.3494 440.3482@13.064122 13.064122 440.3482 432.3216@12.995713 12.995713 432.3216 516.3786@13.076234 13.076234 516.3786 444.3213@13.130356 13.130356 444.3213 512.4038@13.164931 13.164931 512.4038 464.3473@13.143967 13.143967 464.3473 486.3883@13.152455 13.152455 486.3883 490.3616@13.136123 13.136123 490.3616 440.3474@13.281547 13.281547 440.3474 516.3793@13.257538 13.257538 516.3793 484.3732@13.237391 13.237391 484.3732 444.3213@13.248446 13.248446 444.3213 512.4042@13.336003 13.336003 512.4042 434.3358@13.355656 13.355656 434.3358 446.3357@13.364801 13.364801 446.3357 440.3471@13.390136 13.390136 440.3471 422.3346@13.398161 13.398161 422.3346 400.3314@13.4129715 13.4129715 400.3314 486.3864@13.472699 13.472699 486.3864 422.334@13.527605 13.527605 422.334 432.3407@13.545749 13.545749 432.3407 464.3471@13.550724 13.550724 464.3471 446.3362@13.586354 13.586354 446.3362 460.3505@13.59999 13.59999 460.3505 498.3889@13.611563 13.611563 498.3889 422.3303@13.691639 13.691639 422.3303 428.2911@13.636514 13.636514 428.2911 90.0311@13.640992 13.640992 90.0311 434.2701@13.64593 13.64593 434.2701 510.3888@13.668694 13.668694 510.3888 522.0858@13.667994 13.667994 522.0858 538.4191@13.59887 13.59887 538.4191 434.3367@13.718699 13.718699 434.3367 469.3814@13.898902 13.898902 469.3814 424.3574@14.091054 14.091054 424.3574 490.36@13.693715 13.693715 490.36 592.4667@13.69326 13.69326 592.4667 566.4505@14.113137 14.113137 566.4505 595.4843@13.974006 13.974006 595.4843 592.4671@13.950519 13.950519 592.4671 440.3473@14.011899 14.011899 440.3473 466.3622@14.005814 14.005814 466.3622 857.436@14.066458 14.066458 857.436 512.4047@14.108074 14.108074 512.4047 412.3535@14.147298 14.147298 412.3535 442.398@14.16284 14.16284 442.398 595.4848@14.164014 14.164014 595.4848 702.5958@14.179067 14.179067 702.5958 422.3331@13.926705 13.926705 422.3331 490.3593@14.119214 14.119214 490.3593 448.3514@14.041485 14.041485 448.3514 C41 H70 N10 O 596.4965@13.666704 13.666704 596.4965 516.3816@14.170123 14.170123 516.3816 574.4563@14.195892 14.195892 574.4563 474.3666@14.193265 14.193265 474.3666 440.3824@14.177321 14.177321 440.3824 538.4194@13.935409 13.935409 538.4194 446.3372@14.177014 14.177014 446.3372 412.3527@14.193922 14.193922 412.3527 558.4622@14.205844 14.205844 558.4622 596.497@14.231578 14.231578 596.497 412.3531@14.271535 14.271535 412.3531 450.3541@14.282217 14.282217 450.3541 302.0073@14.400254 14.400254 302.0073 372.0924@14.3630295 14.3630295 372.0924 520.408@14.349673 14.349673 520.408 372.0927@14.374275 14.374275 372.0927 474.3661@14.280782 14.280782 474.3661 494.3905@14.405312 14.405312 494.3905 540.4356@14.46883 14.46883 540.4356 494.3883@14.44129 14.44129 494.3883 448.353@14.400839 14.400839 448.353 502.3993@14.625211 14.625211 502.3993 570.4787@14.68503 14.68503 570.4787 806.6254@14.498751 14.498751 806.6254 594.482@14.587086 14.587086 594.482 852.5668@14.715682 14.715682 852.5668 592.4656@14.782109 14.782109 592.4656 829.5788@14.791295 14.791295 829.5788 574.4558@14.890793 14.890793 574.4558 979.981@0.6423224 0.6423224 979.981 120.136@0.6898519 0.6898519 120.136 956.9755@0.6649993 0.6649993 956.9755 113.9923@0.6209909 0.6209909 113.9923 120.0436@0.62199086 0.62199086 120.0436 981.008@0.65033317 0.65033317 981.008 958.9717@0.65340096 0.65340096 958.9717 120.0436@0.6549903 0.6549903 120.0436 967.008@0.64749056 0.64749056 967.008 984.9956@0.6699986 0.6699986 984.9956 981.002@0.7487352 0.7487352 981.002 120.0436@0.6946528 0.6946528 120.0436 302.0073@0.6683689 0.6683689 302.0073 967.008@0.6844932 0.6844932 967.008 984.9966@0.7424921 0.7424921 984.9966 969.0099@0.68962026 0.68962026 969.0099 967.008@0.71198946 0.71198946 967.008 934.9988@0.7139894 0.7139894 934.9988 302.0073@0.7148974 0.7148974 302.0073 93.0323@0.68666 0.68666 93.0323 120.0435@0.81004304 0.81004304 120.0435 969.0094@0.7764983 0.7764983 969.0094 979.98@0.7283203 0.7283203 979.98 70.0031@0.7388298 0.7388298 70.0031 93.0324@0.74099725 0.74099725 93.0324 131.9731@0.70298 0.70298 131.9731 70.0031@0.7644918 0.7644918 70.0031 93.0323@0.7762238 0.7762238 93.0323 967.008@0.79349613 0.79349613 967.008 793.8584@0.8050623 0.8050623 793.8584 C16 H6 N4 O14 S4 C23 H5 Cl O21 S2 775.7983@0.8119757 0.8119757 775.7983 773.7983@0.8118603 0.8118603 773.7983 703.7407@0.81773496 0.81773496 703.7407 753.74@0.81768197 0.81768197 753.74 C46 H95 N3 691.7328@0.8207833 0.8207833 691.7328 623.7451@0.824897 0.824897 623.7451 745.7135@0.8203448 0.8203448 745.7135 C15 H7 Cl3 N2 O S5 613.7252@0.8269767 0.8269767 613.7252 665.6905@0.82814497 0.82814497 665.6905 87.9935@0.82711226 0.82711226 87.9935 289.865@0.82899463 0.82899463 289.865 537.6815@0.83028746 0.83028746 537.6815 211.8497@0.83398736 0.83398736 211.8497 461.653@0.8456776 0.8456776 461.653 813.4203@0.84885585 0.84885585 813.4203 856.9824@0.87457633 0.87457633 856.9824 229.9083@0.86398685 0.86398685 229.9083 62.9962@0.89347976 0.89347976 62.9962 93.935@0.9007446 0.9007446 93.935 162.0535@0.88298655 0.88298655 162.0535 150.0529@0.88598645 0.88598645 150.0529 856.9835@0.8904912 0.8904912 856.9835 136.0368@0.91498137 0.91498137 136.0368 97.9674@1.0301015 1.0301015 97.9674 162.0508@0.90912217 0.90912217 162.0508 127.9114@0.9239858 0.9239858 127.9114 C11 H2 Cl N O6 S2 120.1359@0.9497226 0.9497226 120.1359 220.0739@0.95714146 0.95714146 220.0739 967.008@1.0083764 1.0083764 967.008 856.9825@0.9916022 0.9916022 856.9825 70.0032@1.0010911 1.0010911 70.0032 264.0997@0.9737676 0.9737676 264.0997 Sedoheptulose 968.0094@1.0089842 1.0089842 968.0094 115.9423@1.0306488 1.0306488 115.9423 209.8575@1.0429704 1.0429704 209.8575 981.9837@1.0694921 1.0694921 981.9837 980.9873@1.0334917 1.0334917 980.9873 982.9824@1.0754788 1.0754788 982.9824 957.978@1.1009824 1.1009824 957.978 175.9621@1.1149822 1.1149822 175.9621 958.9727@1.2375842 1.2375842 958.9727 957.9777@1.2259972 1.2259972 957.9777 421.1978@1.1703783 1.1703783 421.1978 249.967@1.1644005 1.1644005 249.967 979.9822@1.2296544 1.2296544 979.9822 90.1114@1.1862916 1.1862916 90.1114 358.0443@1.185786 1.185786 358.0443 234.0512@1.2089804 1.2089804 234.0512 280.0449@1.2299801 1.2299801 280.0449 C3 H4 N2 O4 - 1.2370188 979.9816@1.3288273 1.3288273 979.9816 90.0316@1.3878137 1.3878137 90.0316 L-Norleucine 979.9811@1.608467 1.608467 979.9811 131.0939@1.7673258 1.7673258 131.0939 131.0941@1.8179595 1.8179595 131.0941 131.0939@1.8585033 1.8585033 131.0939 131.0938@2.2699633 2.2699633 131.0938 104.0471@2.252229 2.252229 104.0471 104.0469@2.5351493 2.5351493 104.0469 104.047@2.569307 2.569307 104.047 216.0778@2.5794382 2.5794382 216.0778 216.0787@2.6302965 2.6302965 216.0787 104.0468@2.640874 2.640874 104.0468 104.0471@2.718324 2.718324 104.0471 981.0156@2.7942445 2.7942445 981.0156 981.0117@2.8576965 2.8576965 981.0117 981.0123@2.8839612 2.8839612 981.0123 103.955@3.0431902 3.0431902 103.955 116.0454@3.0969627 3.0969627 116.0454 302.0075@3.0819485 3.0819485 302.0075 103.9559@3.0471659 3.0471659 103.9559 113.9927@3.0356052 3.0356052 113.9927 165.0783@3.0528197 3.0528197 165.0783 302.0077@3.1303337 3.1303337 302.0077 979.9816@3.0002375 3.0002375 979.9816 113.9925@3.2069643 3.2069643 113.9925 302.0069@3.245991 3.245991 302.0069 983.9947@3.2249644 3.2249644 983.9947 806.9901@3.1971805 3.1971805 806.9901 979.9817@3.3410282 3.3410282 979.9817 113.9925@3.2869654 3.2869654 113.9925 318.1223@3.2979658 3.2979658 318.1223 264.091@3.2979658 3.2979658 264.091 184.183@3.2979658 3.2979658 184.183 282.1019@3.2979658 3.2979658 282.1019 218.0829@3.2979658 3.2979658 218.0829 246.0798@3.2979658 3.2979658 246.0798 184.1331@3.2979658 3.2979658 184.1331 350.1473@3.2979658 3.2979658 350.1473 296.1169@3.2979658 3.2979658 296.1169 210.0596@3.2979658 3.2979658 210.0596 220.0437@3.2979658 3.2979658 220.0437 228.0699@3.2979658 3.2979658 228.0699 192.0485@3.2979658 3.2979658 192.0485 212.1761@3.2979658 3.2979658 212.1761 260.0938@3.2979658 3.2979658 260.0938 302.0808@3.2979658 3.2979658 302.0808 242.0843@3.2979658 3.2979658 242.0843 266.0646@3.2979658 3.2979658 266.0646 314.1261@3.2979658 3.2979658 314.1261 248.0542@3.2979658 3.2979658 248.0542 206.0622@3.2979658 3.2979658 206.0622 64.0162@3.2979658 3.2979658 64.0162 156.0277@3.2979658 3.2979658 156.0277 230.0368@3.2979658 3.2979658 230.0368 234.0527@3.2979658 3.2979658 234.0527 244.0513@3.2979658 3.2979658 244.0513 240.0891@3.2979658 3.2979658 240.0891 214.0718@3.2979658 3.2979658 214.0718 198.0381@3.2979658 3.2979658 198.0381 146.0425@3.2979658 3.2979658 146.0425 82.0273@3.2979658 3.2979658 82.0273 184.024@3.2989657 3.2989657 184.024 212.0553@3.2989657 3.2989657 212.0553 106.027@3.2989657 3.2989657 106.027 170.0427@3.2989657 3.2989657 170.0427 138.9202@3.2989657 3.2989657 138.9202 206.0028@3.2989657 3.2989657 206.0028 140.158@3.2999656 3.2999656 140.158 196.0694@3.2999656 3.2999656 196.0694 182.0511@3.3009658 3.3009658 182.0511 142.0418@3.3019657 3.3019657 142.0418 138.1507@3.3029656 3.3029656 138.1507 155.0081@3.3039656 3.3039656 155.0081 166.1545@3.3039656 3.3039656 166.1545 178.0747@3.3039656 3.3039656 178.0747 112.0167@3.3049657 3.3049657 112.0167 83.9793@3.3059657 3.3059657 83.9793 81.9822@3.3059657 3.3059657 81.9822 138.1131@3.3079658 3.3079658 138.1131 706.9958@3.4381306 3.4381306 706.9958 692.9798@3.239292 3.239292 692.9798 956.9762@3.150006 3.150006 956.9762 159.9978@3.310966 3.310966 159.9978 806.9902@3.3274384 3.3274384 806.9902 113.0218@3.310966 3.310966 113.0218 983.9947@3.314977 3.314977 983.9947 208.0563@3.311966 3.311966 208.0563 969.0091@3.311966 3.311966 969.0091 150.0507@3.311966 3.311966 150.0507 148.0148@3.311966 3.311966 148.0148 136.0359@3.3129659 3.3129659 136.0359 122.0212@3.3129659 3.3129659 122.0212 92.0107@3.3129659 3.3129659 92.0107 176.0513@3.3139658 3.3139658 176.0513 109.0@3.3139658 3.3139658 109 116.0219@3.3139658 3.3139658 116.0219 131.0228@3.314966 3.314966 131.0228 130.0362@3.314966 3.314966 130.0362 149.0308@3.3169658 3.3169658 149.0308 92.0113@3.3699667 3.3699667 92.0113 84.0317@3.3809671 3.3809671 84.0317 806.9899@3.4057941 3.4057941 806.9899 981.0132@3.3939676 3.3939676 981.0132 956.9758@3.553778 3.553778 956.9758 217.941@3.1704586 3.1704586 217.941 302.2446@3.4009676 3.4009676 302.2446 284.2697@3.4029677 3.4029677 284.2697 983.9946@3.3833914 3.3833914 983.9946 121.0456@3.4109678 3.4109678 121.0456 984.9965@3.5139453 3.5139453 984.9965 330.2751@3.4339683 3.4339683 330.2751 284.27@3.4509687 3.4509687 284.27 302.2436@3.4729693 3.4729693 302.2436 330.276@3.4799695 3.4799695 330.276 302.2444@3.50297 3.50297 302.2444 196.0584@3.5079787 3.5079787 196.0584 983.9941@3.483921 3.483921 983.9941 979.9818@3.5029554 3.5029554 979.9818 302.244@3.543971 3.543971 302.244 189.9928@3.5776258 3.5776258 189.9928 284.2694@3.5579715 3.5579715 284.2694 316.0385@3.6396866 3.6396866 316.0385 265.0419@3.6203508 3.6203508 265.0419 382.1081@3.6349714 3.6349714 382.1081 332.106@3.6658258 3.6658258 332.106 983.9945@3.7503414 3.7503414 983.9945 983.9946@3.9733634 3.9733634 983.9946 984.9981@3.8370705 3.8370705 984.9981 297.9852@4.104712 4.104712 297.9852 956.9752@4.9179125 4.9179125 956.9752 213.9859@4.931056 4.931056 213.9859 169.9965@4.9531713 4.9531713 169.9965 260.9617@5.4321146 5.4321146 260.9617 357.1239@6.3316293 6.3316293 357.1239 453.14@7.0191135 7.0191135 453.14 806.9892@7.583626 7.583626 806.9892 174.1237@7.9240637 7.9240637 174.1237 294.1813@9.08159 9.08159 294.1813 383.1349@9.517486 9.517486 383.1349 366.1472@9.719607 9.719607 366.1472 448.1475@10.216728 10.216728 448.1475 432.2175@10.137877 10.137877 432.2175 380.1615@10.162895 10.162895 380.1615 448.1482@10.294755 10.294755 448.1482 432.2173@10.1699 10.1699 432.2173 397.1516@10.302824 10.302824 397.1516 397.1523@10.310998 10.310998 397.1523 380.1617@10.331013 10.331013 380.1617 956.9749@10.662749 10.662749 956.9749 354.2051@10.638237 10.638237 354.2051 312.2105@10.687353 10.687353 312.2105 327.1934@10.469245 10.469245 327.1934 394.177@10.765994 10.765994 394.177 565.335@10.788923 10.788923 565.335 565.3329@10.857408 10.857408 565.3329 394.1778@10.898884 10.898884 394.1778 411.1674@10.79771 10.79771 411.1674 408.1913@11.291757 11.291757 408.1913 568.3538@11.44891 11.44891 568.3538 479.2988@11.456918 11.456918 479.2988 284.2704@11.465926 11.465926 284.2704 330.2746@11.48929 11.48929 330.2746 338.2112@11.495951 11.495951 338.2112 369.2463@11.505962 11.505962 369.2463 341.2087@11.290587 11.290587 341.2087 284.2703@11.531986 11.531986 284.2703 285.2732@11.60316 11.60316 285.2732 284.27@11.639084 11.639084 284.27 330.2743@11.680123 11.680123 330.2743 251.1511@11.807244 11.807244 251.1511 806.9895@12.694561 12.694561 806.9895 570.3709@12.479938 12.479938 570.3709 569.366@12.443447 12.443447 569.366 851.5631@13.195055 13.195055 851.5631 581.3435@13.373151 13.373151 581.3435 854.578@13.389018 13.389018 854.578 581.3431@13.39317 13.39317 581.3431 330.2612@13.536425 13.536425 330.2612 854.5821@13.372379 13.372379 854.5821 825.5459@13.4651165 13.4651165 825.5459 854.5808@13.492152 13.492152 854.5808 825.5482@13.4738655 13.4738655 825.5482 825.5474@13.483218 13.483218 825.5474 854.584@13.564569 13.564569 854.584 826.5526@13.532967 13.532967 826.5526 854.5816@13.566249 13.566249 854.5816 474.3531@13.572454 13.572454 474.3531 854.5817@13.593285 13.593285 854.5817 474.3521@13.584206 13.584206 474.3521 826.5516@13.619506 13.619506 826.5516 280.2389@13.648546 13.648546 280.2389 825.5487@13.606972 13.606972 825.5487 854.5821@13.637343 13.637343 854.5821 825.547@13.666936 13.666936 825.547 969.5324@13.952776 13.952776 969.5324 324.2259@14.163076 14.163076 324.2259 392.2126@14.189198 14.189198 392.2126 302.2439@14.280421 14.280421 302.2439 921.7094@14.265896 14.265896 921.7094 778.5505@14.270234 14.270234 778.5505 777.5481@14.25777 14.25777 777.5481 778.5518@14.297747 14.297747 778.5518 777.549@14.306128 14.306128 777.549 777.5484@14.374732 14.374732 777.5484 84.032@14.326377 14.326377 84.032 777.5481@14.419457 14.419457 777.5481 939.5394@14.520612 14.520612 939.5394 803.5655@14.738686 14.738686 803.5655 939.5383@14.593303 14.593303 939.5383 939.5367@14.5887165 14.5887165 939.5367 852.5673@14.662205 14.662205 852.5673 939.5358@14.60975 14.60975 939.5358 803.5651@14.7964525 14.7964525 803.5651 939.5412@14.685869 14.685869 939.5412 853.5744@14.648235 14.648235 853.5744 806.9899@14.478684 14.478684 806.9899 851.5646@14.726342 14.726342 851.5646 983.9926@14.697066 14.697066 983.9926 958.9719@14.466099 14.466099 958.9719 806.9901@14.617514 14.617514 806.9901 610.562@14.93527 14.93527 610.562 304.0057@0.65819454 0.65819454 304.0057 304.0059@0.7284197 0.7284197 304.0059 983.9951@0.71777207 0.71777207 983.9951 257.9613@0.77748626 0.77748626 257.9613 225.9904@0.73399645 0.73399645 225.9904 205.9851@0.7519835 0.7519835 205.9851 204.989@0.7399964 0.7399964 204.989 177.9975@0.7439964 0.7439964 177.9975 153.9854@0.74799633 0.74799633 153.9854 363.9434@0.77648395 0.77648395 363.9434 176.9931@0.7559963 0.7559963 176.9931 275.9716@0.75899625 0.75899625 275.9716 80.0055@0.76699626 0.76699626 80.0055 357.9293@0.76699626 0.76699626 357.9293 221.995@0.7679962 0.7679962 221.995 163.9908@0.772319 0.772319 163.9908 108.0006@0.7689962 0.7689962 108.0006 76.0108@0.7689962 0.7689962 76.0108 253.9798@0.76999617 0.76999617 253.9798 545.9009@0.76999617 0.76999617 545.9009 133.9845@0.76999617 0.76999617 133.9845 136.0944@0.76999617 0.76999617 136.0944 735.8337@0.76999617 0.76999617 735.8337 236.0106@0.76999617 0.76999617 236.0106 239.9652@0.76999617 0.76999617 239.9652 457.9297@0.76999617 0.76999617 457.9297 397.9382@0.76999617 0.76999617 397.9382 461.9146@0.76999617 0.76999617 461.9146 309.9678@0.76999617 0.76999617 309.9678 77.9905@0.7709962 0.7709962 77.9905 327.937@0.7709962 0.7709962 327.937 92.0076@0.7709962 0.7709962 92.0076 135.9956@0.76798844 0.76798844 135.9956 209.1052@0.7709962 0.7709962 209.1052 281.9745@0.7709962 0.7709962 281.9745 267.9601@0.7709962 0.7709962 267.9601 295.9552@0.7709962 0.7709962 295.9552 559.9107@0.7709962 0.7709962 559.9107 179.9847@0.7718445 0.7718445 179.9847 120.0007@0.7719962 0.7719962 120.0007 489.9106@0.7719962 0.7719962 489.9106 633.8749@0.7719962 0.7719962 633.8749 369.9421@0.7729962 0.7729962 369.9421 383.9273@0.7739962 0.7739962 383.9273 425.9113@0.7739962 0.7739962 425.9113 471.9264@0.77499616 0.77499616 471.9264 373.9336@0.77499616 0.77499616 373.9336 323.9798@0.77499616 0.77499616 323.9798 150.0019@0.7759962 0.7759962 150.0019 355.9324@0.7769962 0.7769962 355.9324 105.9845@0.7789961 0.7789961 105.9845 517.9066@0.78199613 0.78199613 517.9066 177.9971@0.7839961 0.7839961 177.9971 109.9968@0.7889961 0.7889961 109.9968 180.2254@0.7889961 0.7889961 180.2254 209.183@0.7889961 0.7889961 209.183 205.9903@0.79299605 0.79299605 205.9903 335.9618@0.79799604 0.79799604 335.9618 349.9756@0.7989961 0.7989961 349.9756 451.9323@0.7989961 0.7989961 451.9323 247.9807@0.80099607 0.80099607 247.9807 363.9548@0.801996 0.801996 363.9548 411.944@0.803996 0.803996 411.944 197.9518@0.803996 0.803996 197.9518 547.9176@0.803996 0.803996 547.9176 282.0153@0.808996 0.808996 282.0153 513.8831@0.81249845 0.81249845 513.8831 151.9914@0.811996 0.811996 151.9914 169.9588@0.811996 0.811996 169.9588 267.9576@0.81599593 0.81599593 267.9576 441.9177@0.81799597 0.81799597 441.9177 77.9922@0.8209959 0.8209959 77.9922 207.9847@0.821996 0.821996 207.9847 181.9847@0.82599586 0.82599586 181.9847 163.995@0.82599586 0.82599586 163.995 164.1019@0.8269959 0.8269959 164.1019 164.1476@0.8269959 0.8269959 164.1476 120.0045@0.8269959 0.8269959 120.0045 297.9021@0.8279959 0.8279959 297.9021 171.9554@0.8289959 0.8289959 171.9554 359.8551@0.8299959 0.8299959 359.8551 229.915@0.8299959 0.8299959 229.915 128.0121@0.8299959 0.8299959 128.0121 603.7056@0.82766837 0.82766837 603.7056 577.649@0.83099586 0.83099586 577.649 137.9964@0.8319959 0.8319959 137.9964 411.7519@0.8319959 0.8319959 411.7519 535.7247@0.8316565 0.8316565 535.7247 289.8701@0.8319959 0.8319959 289.8701 529.7329@0.8306623 0.8306623 529.7329 223.8804@0.8319959 0.8319959 223.8804 103.9679@0.8319959 0.8319959 103.9679 221.8834@0.8319959 0.8319959 221.8834 163.9243@0.8319959 0.8319959 163.9243 461.7473@0.8329959 0.8329959 461.7473 587.6778@0.8319686 0.8319686 587.6778 262.0682@0.8329959 0.8329959 262.0682 291.8673@0.8329959 0.8329959 291.8673 583.6509@0.8364829 0.8364829 583.6509 277.8449@0.8339959 0.8339959 277.8449 219.8855@0.8339959 0.8339959 219.8855 161.9271@0.8339959 0.8339959 161.9271 165.9244@0.83499587 0.83499587 165.9244 815.469@0.837829 0.837829 815.469 347.8286@0.83499587 0.83499587 347.8286 257.9669@0.83599585 0.83599585 257.9669 337.8001@0.83599585 0.83599585 337.8001 175.0164@0.83699584 0.83699584 175.0164 191.0106@0.83699584 0.83699584 191.0106 397.7557@0.8379958 0.8379958 397.7557 519.6228@0.8379958 0.8379958 519.6228 209.8566@0.8389958 0.8389958 209.8566 205.0239@0.8399958 0.8399958 205.0239 151.8977@0.84099585 0.84099585 151.8977 213.8503@0.84099585 0.84099585 213.8503 93.9388@0.84199584 0.84199584 93.9388 97.9325@0.84199584 0.84199584 97.9325 331.7644@0.8439958 0.8439958 331.7644 385.7277@0.8439958 0.8439958 385.7277 206.0097@0.84499586 0.84499586 206.0097 159.9297@0.84499586 0.84499586 159.9297 329.7635@0.8448339 0.8448339 329.7635 797.4272@0.8469889 0.8469889 797.4272 109.9726@0.84899575 0.84899575 109.9726 155.9595@0.8499958 0.8499958 155.9595 153.9615@0.8509958 0.8509958 153.9615 187.9236@0.85299575 0.85299575 187.9236 189.9189@0.85299575 0.85299575 189.9189 143.9352@0.85299575 0.85299575 143.9352 197.9513@0.8499826 0.8499826 197.9513 247.9348@0.8549958 0.8549958 247.9348 169.9572@0.8559958 0.8559958 169.9572 279.9718@0.8559958 0.8559958 279.9718 275.9737@0.85899574 0.85899574 275.9737 143.9995@0.8599957 0.8599957 143.9995 239.997@0.8599957 0.8599957 239.997 250.0257@0.8609957 0.8609957 250.0257 335.9858@0.8609957 0.8609957 335.9858 311.9501@0.8619957 0.8619957 311.9501 163.9903@0.8444827 0.8444827 163.9903 270.031@0.8619957 0.8619957 270.031 384.0842@0.86399573 0.86399573 384.0842 135.9953@0.86399573 0.86399573 135.9953 420.0598@0.8649957 0.8649957 420.0598 207.9801@0.82884187 0.82884187 207.9801 137.9903@0.7904856 0.7904856 137.9903 458.0341@0.8659957 0.8659957 458.0341 456.0362@0.8659957 0.8659957 456.0362 313.9465@0.8679957 0.8679957 313.9465 260.0028@0.8689957 0.8689957 260.0028 297.9775@0.8699957 0.8699957 297.9775 261.9946@0.87599564 0.87599564 261.9946 216.2083@0.87799215 0.87799215 216.2083 86.0355@0.8953542 0.8953542 86.0355 158.9432@0.89599556 0.89599556 158.9432 206.8465@0.91799307 0.91799307 206.8465 277.9707@0.8999955 0.8999955 277.9707 148.9142@0.8999955 0.8999955 148.9142 191.9202@0.8999955 0.8999955 191.9202 201.9502@0.90099555 0.90099555 201.9502 366.0974@0.89998686 0.89998686 366.0974 150.9107@0.90199554 0.90199554 150.9107 296.0208@0.9029955 0.9029955 296.0208 196.8182@0.9194244 0.9194244 196.8182 193.9164@0.9039955 0.9039955 193.9164 76.016@0.9641864 0.9641864 76.016 165.0455@0.90599555 0.90599555 165.0455 208.8427@0.9069955 0.9069955 208.8427 C8 H10 Cl3 N O S2 158.0437@0.9199954 0.9199954 158.0437 197.9506@0.93199533 0.93199533 197.9506 163.99@0.9499953 0.9499953 163.99 2-Butanone, 4-[6-(sulfooxy)-2-naphthalenyl]- 207.9792@0.89099014 0.89099014 207.9792 960.9779@0.90282923 0.90282923 960.9779 300.0887@0.9689952 0.9689952 300.0887 415.1503@0.9689952 0.9689952 415.1503 706.9964@0.95999527 0.95999527 706.9964 179.9843@0.97399515 0.97399515 179.9843 806.9895@1.0101547 1.0101547 806.9895 220.955@1.0039951 1.0039951 220.955 233.9342@1.016995 1.016995 233.9342 205.9387@1.018995 1.018995 205.9387 207.9305@1.018995 1.018995 207.9305 233.044@1.1419935 1.1419935 233.044 204.0211@1.1779945 1.1779945 204.0211 70.0033@1.2213277 1.2213277 70.0033 C16 H2 O2 - 1.2295284 243.1076@1.3039927 1.3039927 243.1076 302.0074@1.4446869 1.4446869 302.0074 979.9811@1.4587818 1.4587818 979.9811 463.2441@1.5489945 1.5489945 463.2441 548.3337@1.5509945 1.5509945 548.3337 867.0107@1.4980143 1.4980143 867.0107 240.0212@1.6029985 1.6029985 240.0212 230.0757@1.548006 1.548006 230.0757 230.0758@2.2362666 2.2362666 230.0758 217.9413@3.0767126 3.0767126 217.9413 280.9954@4.098122 4.098122 280.9954 256.0001@4.789894 4.789894 256.0001 122.0721@5.648155 5.648155 122.0721 241.9857@6.147804 6.147804 241.9857 339.1661@6.7727923 6.7727923 339.1661 258.0398@7.7163143 7.7163143 258.0398 513.2729@7.88924 7.88924 513.2729 586.2911@10.0216675 10.0216675 586.2911 979.9812@10.146637 10.146637 979.9812 565.6234@10.707571 10.707571 565.6234 565.861@10.709467 10.709467 565.861 338.1577@10.79448 10.79448 338.1577 591.3504@11.071847 11.071847 591.3504 614.2847@11.195768 11.195768 614.2847 614.2842@11.4232645 11.4232645 614.2842 340.2058@11.409945 11.409945 340.2058 352.2558@11.579012 11.579012 352.2558 340.2037@12.400542 12.400542 340.2037 706.9955@12.71016 12.71016 706.9955 280.8565@13.50226 13.50226 280.8565 342.2736@13.503257 13.503257 342.2736 422.2646@13.50413 13.50413 422.2646 281.2419@13.622932 13.622932 281.2419 474.3102@13.631481 13.631481 474.3102 502.3059@13.99102 13.99102 502.3059 874.6142@14.03984 14.03984 874.6142 806.6252@14.104093 14.104093 806.6252 590.4513@14.253567 14.253567 590.4513 294.1817@14.258289 14.258289 294.1817 530.3004@14.511114 14.511114 530.3004 106.9668@14.702179 14.702179 106.9668 805.5709@14.841583 14.841583 805.5709 C5 H5 Cl N2 S 535.9333@0.8083372 0.8083372 535.9333 527.8728@0.8101662 0.8101662 527.8728 459.8857@0.80968463 0.80968463 459.8857 391.9@0.8093081 0.8093081 391.9 757.7348@0.81907386 0.81907386 757.7348 517.8457@0.8173528 0.8173528 517.8457 525.9016@0.814476 0.814476 525.9016 583.8637@0.81699884 0.81699884 583.8637 699.7771@0.8171679 0.8171679 699.7771 641.823@0.81560403 0.81560403 641.823 515.8752@0.8214705 0.8214705 515.8752 575.8051@0.82246965 0.82246965 575.8051 747.7022@0.82274187 0.82274187 747.7022 381.8828@0.82698065 0.82698065 381.8828 311.9137@0.82597923 0.82597923 311.9137 805.6665@0.8269756 0.8269756 805.6665 691.676@0.8299805 0.8299805 691.676 737.6694@0.8299805 0.8299805 737.6694 282.0745@0.8204815 0.8204815 282.0745 775.5909@0.83198047 0.83198047 775.5909 681.7011@0.8293312 0.8293312 681.7011 783.6036@0.83230686 0.83230686 783.6036 793.6356@0.83114547 0.83114547 793.6356 409.7713@0.8359751 0.8359751 409.7713 841.543@0.8347742 0.8347742 841.543 833.5323@0.8364819 0.8364819 833.5323 685.701@0.8359789 0.8359789 685.701 683.6625@0.83447516 0.83447516 683.6625 143.02@0.83597517 0.83597517 143.02 719.6182@0.8356984 0.8356984 719.6182 663.6424@0.83554906 0.83554906 663.6424 699.5718@0.83873373 0.83873373 699.5718 577.6326@0.83698034 0.83698034 577.6326 653.6242@0.8374751 0.8374751 653.6242 823.4986@0.83835214 0.83835214 823.4986 637.618@0.83898026 0.83898026 637.618 579.6523@0.835325 0.835325 579.6523 521.6981@0.8366492 0.8366492 521.6981 555.7667@0.83497554 0.83497554 555.7667 829.4943@0.83977014 0.83977014 829.4943 509.6634@0.8418294 0.8418294 509.6634 767.4707@0.83998024 0.83998024 767.4707 703.5828@0.84065753 0.84065753 703.5828 341.786@0.84040105 0.84040105 341.786 803.4586@0.8449801 0.8449801 803.4586 745.5019@0.8449794 0.8449794 745.5019 625.5677@0.84365034 0.84365034 625.5677 811.4378@0.85212123 0.85212123 811.4378 956.979@0.8603897 0.8603897 956.979 278.0607@0.9611702 0.9611702 278.0607 75.0318@0.88337964 0.88337964 75.0318 512.1374@0.8959786 0.8959786 512.1374 151.0312@0.8989785 0.8989785 151.0312 326.1083@0.90697825 0.90697825 326.1083 136.1358@0.9133212 0.9133212 136.1358 368.9504@0.9099782 0.9099782 368.9504 128.0551@0.91363984 0.91363984 128.0551 207.11@0.93360555 0.93360555 207.11 375.1628@0.9369773 0.9369773 375.1628 281.0995@0.9409772 0.9409772 281.0995 279.0985@0.9481114 0.9481114 279.0985 264.0673@0.97029924 0.97029924 264.0673 302.0653@0.9669764 0.9669764 302.0653 146.0673@0.977976 0.977976 146.0673 152.0146@0.9819759 0.9819759 152.0146 88.0161@1.0346458 1.0346458 88.0161 267.8322@1.0243214 1.0243214 267.8322 306.9244@0.9459891 0.9459891 306.9244 120.0436@1.119749 1.119749 120.0436 297.0874@1.1749692 1.1749692 297.0874 358.1487@1.1859688 1.1859688 358.1487 120.1361@1.2177347 1.2177347 120.1361 102.0308@1.1604917 1.1604917 102.0308 484.1924@1.1969684 1.1969684 484.1924 301.0987@1.2019682 1.2019682 301.0987 192.0565@1.2169676 1.2169676 192.0565 484.1932@1.2229674 1.2229674 484.1932 217.0327@1.2439666 1.2439666 217.0327 129.073@1.2529663 1.2529663 129.073 168.1787@1.2599659 1.2599659 168.1787 284.0564@1.2679657 1.2679657 284.0564 318.1111@1.2779652 1.2779652 318.1111 190.0556@1.2944441 1.2944441 190.0556 189.0528@1.3499632 1.3499632 189.0528 310.1243@1.3359797 1.3359797 310.1243 129.0422@1.5229328 1.5229328 129.0422 983.9944@1.4912843 1.4912843 983.9944 100.031@1.7279449 1.7279449 100.031 755.0144@1.7439439 1.7439439 755.0144 138.065@1.7479438 1.7479438 138.065 102.0315@1.7539434 1.7539434 102.0315 828.9934@1.7549434 1.7549434 828.9934 100.0297@1.7939414 1.7939414 100.0297 334.0859@1.9769313 1.9769313 334.0859 256.0685@2.049927 2.049927 256.0685 220.0931@2.0579267 2.0579267 220.0931 90.0312@2.0589266 2.0589266 90.0312 334.0865@2.0639262 2.0639262 334.0865 220.0934@2.1129231 2.1129231 220.0934 175.9621@2.1219227 2.1219227 175.9621 113.9927@2.129451 2.129451 113.9927 324.1408@2.218917 2.218917 324.1408 90.0314@2.2811966 2.2811966 90.0314 352.0549@2.2479148 2.2479148 352.0549 292.046@2.2569144 2.2569144 292.046 350.088@2.2679136 2.2679136 350.088 216.2021@2.2799127 2.2799127 216.2021 453.1447@2.2809126 2.2809126 453.1447 454.141@2.2819128 2.2819128 454.141 129.0468@2.2819128 2.2819128 129.0468 341.1114@2.2849126 2.2849126 341.1114 356.1038@2.3129106 2.3129106 356.1038 150.0491@2.3129106 2.3129106 150.0491 217.0822@2.3024597 2.3024597 217.0822 382.181@2.557894 2.557894 382.181 392.1271@2.584892 2.584892 392.1271 382.183@2.6378882 2.6378882 382.183 382.182@2.677885 2.677885 382.182 104.1326@2.6818848 2.6818848 104.1326 925.0517@2.6835034 2.6835034 925.0517 116.0466@2.6998837 2.6998837 116.0466 289.0227@2.7908766 2.7908766 289.0227 298.967@2.792802 2.792802 298.967 78.9728@2.7890613 2.7890613 78.9728 324.1407@2.8338735 2.8338735 324.1407 266.0986@2.8348732 2.8348732 266.0986 314.0957@2.9118671 2.9118671 314.0957 128.0462@2.912867 2.912867 128.0462 272.0857@2.912867 2.912867 272.0857 282.0316@2.913867 2.913867 282.0316 219.9385@3.0608552 3.0608552 219.9385 216.0757@3.178845 3.178845 216.0757 244.0905@3.2148418 3.2148418 244.0905 432.1958@3.2478387 3.2478387 432.1958 296.102@3.257838 3.257838 296.102 364.1714@3.2598379 3.2598379 364.1714 350.1555@3.2598379 3.2598379 350.1555 380.168@3.2598379 3.2598379 380.168 323.1209@3.2618377 3.2618377 323.1209 246.0723@3.2628376 3.2628376 246.0723 278.1351@3.2708368 3.2708368 278.1351 392.1279@3.2738366 3.2738366 392.1279 382.1816@3.2808359 3.2808359 382.1816 538.1824@3.4158237 3.4158237 538.1824 548.1255@3.4168239 3.4168239 548.1255 846.2861@3.4168239 3.4168239 846.2861 104.0471@3.4168239 3.4168239 104.0471 411.1556@3.4178236 3.4178236 411.1556 202.0831@3.4178236 3.4178236 202.0831 306.1303@3.4188235 3.4188235 306.1303 240.0212@3.5318131 3.5318131 240.0212 160.0732@3.5768087 3.5768087 160.0732 102.0321@3.5734181 3.5734181 102.0321 240.0216@3.6128051 3.6128051 240.0216 146.0566@3.6359158 3.6359158 146.0566 215.0795@3.644802 3.644802 215.0795 216.069@3.6468022 3.6468022 216.069 256.0906@3.6695898 3.6695898 256.0906 243.115@3.74173 3.74173 243.115 244.1044@3.747792 3.747792 244.1044 230.0883@3.7363145 3.7363145 230.0883 300.0265@3.837783 3.837783 300.0265 256.0915@3.8907776 3.8907776 256.0915 306.1295@3.9847677 3.9847677 306.1295 195.0485@4.004766 4.004766 195.0485 230.0758@4.0767584 4.0767584 230.0758 240.0217@4.078758 4.078758 240.0217 339.0375@4.1107545 4.1107545 339.0375 242.0761@4.412448 4.412448 242.0761 156.0778@4.4149475 4.4149475 156.0778 259.0664@4.4156427 4.4156427 259.0664 370.1577@4.4169474 4.4169474 370.1577 300.1175@4.4227195 4.4227195 300.1175 310.0622@4.415646 4.415646 310.0622 242.1233@4.4468756 4.4468756 242.1233 258.1081@4.4757133 4.4757133 258.1081 156.0417@4.5007105 4.5007105 156.0417 93.0331@4.7003684 4.7003684 93.0331 130.0623@4.7366824 4.7366824 130.0623 188.1042@4.7366824 4.7366824 188.1042 314.0435@4.769678 4.769678 314.0435 314.0418@4.814673 4.814673 314.0418 340.0143@4.8616667 4.8616667 340.0143 170.0934@5.3449693 5.3449693 170.0934 314.1323@5.347604 5.347604 314.1323 398.1897@5.3439693 5.3439693 398.1897 540.2545@6.0030694 6.0030694 540.2545 200.1039@6.111264 6.111264 200.1039 161.9641@6.7093987 6.7093987 161.9641 368.1354@6.7983837 6.7983837 368.1354 226.1193@6.900367 6.900367 226.1193 494.1918@7.00035 7.00035 494.1918 254.1142@7.0396833 7.0396833 254.1142 184.1451@8.206555 8.206555 184.1451 122.1089@8.610961 8.610961 122.1089 492.366@13.639226 13.639226 492.366 466.309@14.12366 14.12366 466.309 1alpha,25-dihydroxy-11alpha-phenylvitamin D3 / 1alpha,25-dihydroxy-11alpha-phenylcholecalciferol - 14.2783 536.4024@14.344732 14.344732 536.4024 592.4011@14.627206 14.627206 592.4011 718.5742@14.309589 14.309589 718.5742 674.2278@14.763135 14.763135 674.2278 380.2749@14.733856 14.733856 380.2749 968.009@0.7267908 0.7267908 968.009 645.7668@0.8190049 0.8190049 645.7668 625.7235@0.82459193 0.82459193 625.7235 597.694@0.8284414 0.8284414 597.694 105.961@0.8280233 0.8280233 105.961 593.6664@0.8305599 0.8305599 593.6664 735.4741@0.84149784 0.84149784 735.4741 635.5468@0.84526545 0.84526545 635.5468 95.9825@0.884994 0.884994 95.9825 934.9989@0.97098905 0.97098905 934.9989 100.9709@1.0744809 1.0744809 100.9709 155.9802@1.133248 1.133248 155.9802 934.9983@1.1816008 1.1816008 934.9983 282.0249@1.1782216 1.1782216 282.0249 121.0455@1.2708505 1.2708505 121.0455 155.9807@1.2289177 1.2289177 155.9807 113.9927@1.2916852 1.2916852 113.9927 967.008@1.2368044 1.2368044 967.008 155.9806@1.5300714 1.5300714 155.9806 249.9667@1.5367429 1.5367429 249.9667 155.9807@1.6721443 1.6721443 155.9807 183.0521@1.9129949 1.9129949 183.0521 104.0472@2.0593543 2.0593543 104.0472 249.9668@3.0700078 3.0700078 249.9668 934.9969@3.1278484 3.1278484 934.9969 120.0436@3.161963 3.161963 120.0436 249.9669@3.1708097 3.1708097 249.9669 934.9968@3.2037117 3.2037117 934.9968 205.9771@3.6368525 3.6368525 205.9771 113.9927@3.6486287 3.6486287 113.9927 956.9754@3.7799141 3.7799141 956.9754 70.0029@3.881123 3.881123 70.0029 113.9924@3.8836238 3.8836238 113.9924 172.0508@3.8857574 3.8857574 172.0508 155.9811@3.8410542 3.8410542 155.9811 249.9667@3.8472161 3.8472161 249.9667 249.9669@4.1308484 4.1308484 249.9669 155.9808@4.150777 4.150777 155.9808 113.9927@4.0885015 4.0885015 113.9927 456.0161@4.080342 4.080342 456.0161 113.9926@4.184104 4.184104 113.9926 113.9925@4.3321633 4.3321633 113.9925 120.0436@4.825797 4.825797 120.0436 113.9926@4.781019 4.781019 113.9926 983.9943@4.9118123 4.9118123 983.9943 152.0465@6.0694413 6.0694413 152.0465 472.2454@7.5228715 7.5228715 472.2454 482.2851@8.854608 8.854608 482.2851 392.2904@9.216432 9.216432 392.2904 434.1334@9.533697 9.533697 434.1334 434.1325@9.559885 9.559885 434.1325 806.9906@9.7721405 9.7721405 806.9906 312.1752@9.913203 9.913203 312.1752 312.1743@9.938647 9.938647 312.1743 313.1776@10.098915 10.098915 313.1776 312.175@10.127694 10.127694 312.175 312.3244@10.081777 10.081777 312.3244 113.9926@10.102001 10.102001 113.9926 70.0031@10.110712 10.110712 70.0031 113.9926@10.2946005 10.2946005 113.9926 304.0054@10.278884 10.278884 304.0054 304.0056@10.48877 10.48877 304.0056 113.9927@10.432668 10.432668 113.9927 967.008@10.612755 10.612755 967.008 326.3404@10.639313 10.639313 326.3404 326.1907@10.628684 10.628684 326.1907 113.9924@10.649312 10.649312 113.9924 70.0031@10.638407 10.638407 70.0031 477.2839@10.700515 10.700515 477.2839 70.0031@10.83476 10.83476 70.0031 113.9926@10.764316 10.764316 113.9926 326.1903@10.724393 10.724393 326.1903 302.0074@10.675034 10.675034 302.0074 967.008@11.176447 11.176447 967.008 C22 H26 N2 O9 302.0071@11.011536 11.011536 302.0071 304.0057@11.121133 11.121133 304.0057 541.6085@11.241459 11.241459 541.6085 388.1611@11.509608 11.509608 388.1611 300.2646@12.05852 12.05852 300.2646 270.2192@12.226333 12.226333 270.2192 120.0438@12.259276 12.259276 120.0438 120.1362@12.315338 12.315338 120.1362 120.0436@12.862927 12.862927 120.0436 874.6135@12.825995 12.825995 874.6135 596.4972@13.056842 13.056842 596.4972 874.6132@13.1105585 13.1105585 874.6132 219.9389@13.268323 13.268323 219.9389 806.6164@13.373143 13.373143 806.6164 831.5942@13.11029 13.11029 831.5942 217.9413@13.218628 13.218628 217.9413 120.1361@13.113316 13.113316 120.1361 831.5934@13.346857 13.346857 831.5934 219.9387@13.571109 13.571109 219.9387 806.6223@13.511138 13.511138 806.6223 874.6131@13.27544 13.27544 874.6131 853.5792@13.276505 13.276505 853.5792 829.5757@13.301538 13.301538 829.5757 874.6149@13.491038 13.491038 874.6149 829.5758@13.581151 13.581151 829.5758 760.5323@13.500509 13.500509 760.5323 926.7744@13.501607 13.501607 926.7744 666.5749@13.503385 13.503385 666.5749 692.54@13.505308 13.505308 692.54 832.5918@13.784956 13.784956 832.5918 801.5475@13.601146 13.601146 801.5475 828.5675@13.828142 13.828142 828.5675 829.5764@13.5903635 13.5903635 829.5764 874.6134@13.581159 13.581159 874.6134 806.6241@14.094465 14.094465 806.6241 878.6638@13.771726 13.771726 878.6638 831.5942@13.583065 13.583065 831.5942 828.5668@13.855038 13.855038 828.5668 831.5943@13.878846 13.878846 831.5943 856.5989@13.745144 13.745144 856.5989 856.5979@13.960303 13.960303 856.5979 874.6143@13.845285 13.845285 874.6143 829.5741@13.886249 13.886249 829.5741 806.9906@13.879667 13.879667 806.9906 967.008@14.232343 14.232343 967.008 706.9962@13.682018 13.682018 706.9962 831.5945@14.139793 14.139793 831.5945 827.5637@14.047519 14.047519 827.5637 855.593@14.137817 14.137817 855.593 967.008@14.391694 14.391694 967.008 853.5809@14.392812 14.392812 853.5809 829.5746@14.030422 14.030422 829.5746 855.5936@14.208405 14.208405 855.5936 249.9679@14.168759 14.168759 249.9679 902.7749@14.182321 14.182321 902.7749 660.5509@14.171737 14.171737 660.5509 760.5382@14.177357 14.177357 760.5382 809.6273@14.3252945 14.3252945 809.6273 692.5403@14.170763 14.170763 692.5403 796.5969@14.199929 14.199929 796.5969 763.5946@14.171764 14.171764 763.5946 760.5886@14.171764 14.171764 760.5886 845.6343@14.175472 14.175472 845.6343 974.8118@14.180974 14.180974 974.8118 874.6148@14.160102 14.160102 874.6148 832.5866@14.225061 14.225061 832.5866 760.5313@14.252452 14.252452 760.5313 468.3758@14.253198 14.253198 468.3758 836.6184@14.258997 14.258997 836.6184 692.5398@14.244511 14.244511 692.5398 801.5489@13.999895 13.999895 801.5489 820.5923@14.235226 14.235226 820.5923 928.7891@14.25946 14.25946 928.7891 796.5959@14.208391 14.208391 796.5959 412.3643@14.257656 14.257656 412.3643 761.5966@14.259898 14.259898 761.5966 942.7831@14.229671 14.229671 942.7831 282.8099@14.259898 14.259898 282.8099 874.6153@14.34419 14.34419 874.6153 760.5443@14.237118 14.237118 760.5443 874.6136@14.32902 14.32902 874.6136 832.5803@14.429825 14.429825 832.5803 113.9925@14.361742 14.361742 113.9925 874.6126@14.524686 14.524686 874.6126 807.6213@14.513443 14.513443 807.6213 706.9963@14.200772 14.200772 706.9963 829.5786@14.703133 14.703133 829.5786 706.9951@14.459482 14.459482 706.9951 706.9958@14.749795 14.749795 706.9958 110.0114@14.80153 14.80153 110.0114 692.5402@14.70059 14.70059 692.5402 832.5855@14.553298 14.553298 832.5855 874.6124@14.725273 14.725273 874.6124 378.278@14.636978 14.636978 378.278 764.5783@14.802758 14.802758 764.5783 90.0315@0.66700184 0.66700184 90.0315 445.8963@0.81400263 0.81400263 445.8963 469.706@0.8318506 0.8318506 469.706 791.4382@0.8443499 0.8443499 791.4382 811.4128@0.845207 0.845207 811.4128 695.492@0.8444003 0.8444003 695.492 445.6796@0.8454099 0.8454099 445.6796 232.0348@0.8714886 0.8714886 232.0348 340.9034@0.87600005 0.87600005 340.9034 336.055@1.182984 1.182984 336.055 358.057@1.1460003 1.1460003 358.057 202.1841@1.1440048 1.1440048 202.1841 104.0475@1.2250097 1.2250097 104.0475 104.1326@1.1500022 1.1500022 104.1326 172.0351@1.1550047 1.1550047 172.0351 258.0745@1.2470055 1.2470055 258.0745 146.0566@1.2500055 1.2500055 146.0566 88.016@1.2582105 1.2582105 88.016 282.0315@1.2550056 1.2550056 282.0315 706.9955@1.3316604 1.3316604 706.9955 806.9907@1.3746997 1.3746997 806.9907 956.9751@1.3381207 1.3381207 956.9751 202.0638@1.434106 1.434106 202.0638 240.0217@1.4468346 1.4468346 240.0217 215.083@1.517408 1.517408 215.083 130.0446@1.5140032 1.5140032 130.0446 171.0987@2.1984897 2.1984897 171.0987 215.0839@2.200907 2.200907 215.0839 130.0461@2.2180142 2.2180142 130.0461 171.0983@2.302341 2.302341 171.0983 226.0686@2.304799 2.304799 226.0686 196.0584@3.262025 3.262025 196.0584 110.0362@3.5456383 3.5456383 110.0362 362.0287@3.5000274 3.5000274 362.0287 204.0891@3.5184832 3.5184832 204.0891 180.0644@3.5622926 3.5622926 180.0644 123.0405@3.6590288 3.6590288 123.0405 165.041@3.664029 3.664029 165.041 231.0191@3.7990503 3.7990503 231.0191 262.0151@3.8840308 3.8840308 262.0151 157.0734@4.052032 4.052032 157.0734 78.0472@4.3291025 4.3291025 78.0472 380.0959@4.3284116 4.3284116 380.0959 291.0698@4.3304534 4.3304534 291.0698 288.0289@4.349329 4.349329 288.0289 136.0158@4.3858714 4.3858714 136.0158 232.0024@4.7540364 4.7540364 232.0024 298.9626@4.833315 4.833315 298.9626 256.1411@5.040037 5.040037 256.1411 196.0719@5.2662554 5.2662554 196.0719 166.0625@5.1631227 5.1631227 166.0625 122.0692@5.178037 5.178037 122.0692 249.967@5.134087 5.134087 249.967 152.0471@5.466321 5.466321 152.0471 514.091@5.731987 5.731987 514.091 686.07@5.994004 5.994004 686.07 260.0349@6.1820345 6.1820345 260.0349 180.0782@6.2903833 6.2903833 180.0782 452.1336@6.348033 6.348033 452.1336 438.1556@6.3620324 6.3620324 438.1556 240.0971@6.447032 6.447032 240.0971 214.1195@6.740028 6.740028 214.1195 223.9452@7.012713 7.012713 223.9452 506.1435@7.038024 7.038024 506.1435 438.1545@7.038024 7.038024 438.1545 204.0806@7.191021 7.191021 204.0806 205.0872@7.193021 7.193021 205.0872 482.1908@7.3580174 7.3580174 482.1908 370.3347@7.362017 7.362017 370.3347 470.1647@7.6920094 7.6920094 470.1647 500.2954@7.743433 7.743433 500.2954 490.1474@7.9040036 7.9040036 490.1474 422.1596@7.906004 7.906004 422.1596 270.0842@7.9520025 7.9520025 270.0842 180.078@8.137523 8.137523 180.078 254.1482@8.085999 8.085999 254.1482 562.2022@8.130996 8.130996 562.2022 113.9924@8.324531 8.324531 113.9924 392.1506@8.199994 8.199994 392.1506 458.1209@8.199994 8.199994 458.1209 436.1393@8.199994 8.199994 436.1393 158.0607@8.201994 8.201994 158.0607 278.1511@8.226994 8.226994 278.1511 210.1613@8.513983 8.513983 210.1613 530.2113@8.716751 8.716751 530.2113 310.1767@8.717453 8.717453 310.1767 294.3226@8.976963 8.976963 294.3226 301.2053@9.116956 9.116956 301.2053 499.936@9.719923 9.719923 499.936 250.1563@9.7338915 9.7338915 250.1563 368.1972@10.103138 10.103138 368.1972 451.2671@10.269049 10.269049 451.2671 334.2108@10.677855 10.677855 334.2108 529.3104@10.679854 10.679854 529.3104 280.1677@10.685854 10.685854 280.1677 831.56@10.692853 10.692853 831.56 567.5361@10.707884 10.707884 567.5361 567.078@10.703853 10.703853 567.078 579.35@10.708384 10.708384 579.35 566.9303@10.710852 10.710852 566.9303 567.1756@10.714851 10.714851 567.1756 566.8506@10.724851 10.724851 566.8506 565.6914@10.7272 10.7272 565.6914 505.3138@10.884837 10.884837 505.3138 609.3214@11.132768 11.132768 609.3214 503.2979@11.073331 11.073331 503.2979 541.9783@11.233806 11.233806 541.9783 541.8172@11.237897 11.237897 541.8172 542.1044@11.238805 11.238805 542.1044 543.0105@11.240805 11.240805 543.0105 541.9006@11.242805 11.242805 541.9006 542.7681@11.243155 11.243155 542.7681 591.3512@11.416787 11.416787 591.3512 396.2821@11.5177765 11.5177765 396.2821 695.3955@11.570699 11.570699 695.3955 594.3403@11.80307 11.80307 594.3403 404.2536@11.863955 11.863955 404.2536 639.3705@11.898422 11.898422 639.3705 665.4159@12.120189 12.120189 665.4159 681.4184@12.567892 12.567892 681.4184 346.2844@12.712354 12.712354 346.2844 345.2842@12.856522 12.856522 345.2842 853.5659@12.854616 12.854616 853.5659 695.4332@12.855293 12.855293 695.4332 853.565@12.923607 12.923607 853.565 667.4031@13.038989 13.038989 667.4031 490.3251@13.0735855 13.0735855 490.3251 604.3723@13.129837 13.129837 604.3723 508.4345@13.268557 13.268557 508.4345 458.3013@13.32189 13.32189 458.3013 330.2551@13.417929 13.417929 330.2551 442.3075@13.597496 13.597496 442.3075 472.3194@13.618307 13.618307 472.3194 312.2629@13.499521 13.499521 312.2629 542.3404@13.574509 13.574509 542.3404 709.4473@13.6305 13.6305 709.4473 524.308@13.643592 13.643592 524.308 967.7616@13.835466 13.835466 967.7616 723.4642@13.899497 13.899497 723.4642 591.5025@14.169721 14.169721 591.5025 340.2045@14.593391 14.593391 340.2045 451.3356@14.167408 14.167408 451.3356 790.614@14.281119 14.281119 790.614 424.3515@14.2134 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138.0383@1.1724851 1.1724851 138.0383 968.009@1.2419931 1.2419931 968.009 806.9896@1.6149924 1.6149924 806.9896 958.9734@4.666125 4.666125 958.9734 706.9952@5.3042073 5.3042073 706.9952 93.0337@6.0683417 6.0683417 93.0337 152.1498@6.0683417 6.0683417 152.1498 137.0233@6.069342 6.069342 137.0233 541.7425@11.241792 11.241792 541.7425 490.2983@12.659097 12.659097 490.2983 397.2817@14.7006035 14.7006035 397.2817 104.9832@0.64693433 0.64693433 104.9832 585.8355@0.814916 0.814916 585.8355 803.6784@0.8199155 0.8199155 803.6784 835.5409@0.8299143 0.8299143 835.5409 653.6206@0.83091414 0.83091414 653.6206 650.5409@0.8469123 0.8469123 650.5409 249.967@2.3218503 2.3218503 249.967 188.0136@4.8305674 4.8305674 188.0136 298.1146@4.905577 4.905577 298.1146 984.9979@9.905142 9.905142 984.9979 753.7269@0.8179978 0.8179978 753.7269 325.8476@1.0370005 1.0370005 325.8476 230.8679@1.0670009 1.0670009 230.8679 350.0202@3.8800845 3.8800845 350.0202 217.9774@4.026094 4.026094 217.9774 214.0272@6.167316 6.167316 214.0272 422.0644@6.619387 6.619387 422.0644 541.7806@11.23778 11.23778 541.7806 444.2841@11.363838 11.363838 444.2841 803.9038@14.685875 14.685875 803.9038 131.9734@1.0329921 1.0329921 131.9734 166.0484@2.7879648 2.7879648 166.0484 255.9859@4.8230133 4.8230133 255.9859 202.0304@5.7050867 5.7050867 202.0304 348.9496@7.018281 7.018281 348.9496 166.9861@7.018281 7.018281 166.9861 292.0753@8.598689 8.598689 292.0753 322.1892@10.018259 10.018259 322.1892 541.9697@11.232928 11.232928 541.9697 877.5309@14.699986 14.699986 877.5309 861.8494@0.8049868 0.8049868 861.8494 103.9625@0.9229839 0.9229839 103.9625 692.9801@1.9999472 1.9999472 692.9801 132.0178@3.6378732 3.6378732 132.0178 131.9732@5.2378116 5.2378116 131.9732 400.189@6.7347956 6.7347956 400.189 590.3366@10.737175 10.737175 590.3366 539.4249@13.887184 13.887184 539.4249 811.5695@14.561512 14.561512 811.5695 834.6188@14.699583 14.699583 834.6188 607.7429@0.8269143 0.8269143 607.7429 80.9647@1.1878629 1.1878629 80.9647 265.0578@1.1888628 1.1888628 265.0578 984.997@2.1906781 2.1906781 984.997 686.0693@6.079306 6.079306 686.0693 686.0695@6.138315 6.138315 686.0695 378.1655@6.1543183 6.1543183 378.1655 849.5488@14.180942 14.180942 849.5488 967.3917@14.257216 14.257216 967.3917 324.0495@3.632475 3.632475 324.0495 290.0704@5.650454 5.650454 290.0704 700.5883@6.2628984 6.2628984 700.5883 700.5884@6.331953 6.331953 700.5884 290.045@6.4510503 6.4510503 290.045 513.2741@7.879469 7.879469 513.2741 542.5326@11.240009 11.240009 542.5326 330.2618@13.682396 13.682396 330.2618 895.5587@14.251277 14.251277 895.5587 661.6695@0.8259982 0.8259982 661.6695 138.0407@1.1229985 1.1229985 138.0407 192.0533@3.819008 3.819008 192.0533 198.0658@7.700188 7.700188 198.0658 379.2908@9.029332 9.029332 379.2908 329.1919@10.653585 10.653585 329.1919 400.2233@11.882844 11.882844 400.2233 644.4023@13.592316 13.592316 644.4023 645.7625@0.81899506 0.81899506 645.7625 249.9668@4.3151145 4.3151145 249.9668 284.9895@5.3552485 5.3552485 284.9895 304.0054@13.410889 13.410889 304.0054 552.1876@13.502995 13.502995 552.1876 556.2973@13.6281395 13.6281395 556.2973 398.3374@14.033631 14.033631 398.3374 969.4236@14.230882 14.230882 969.4236 177.9856@0.76597065 0.76597065 177.9856 201.9276@0.8459695 0.8459695 201.9276 237.9048@0.8459695 0.8459695 237.9048 282.0181@1.2539667 1.2539667 282.0181 249.9665@2.0959918 2.0959918 249.9665 692.9791@7.019596 7.019596 692.9791 706.9967@7.0215983 7.0215983 706.9967 121.0455@1.1260426 1.1260426 121.0455 967.008@1.8821136 1.8821136 967.008 706.9961@8.523934 8.523934 706.9961 983.9938@10.566822 10.566822 983.9938 832.5941@13.658341 13.658341 832.5941 827.5629@13.71437 13.71437 827.5629 832.5953@13.840436 13.840436 832.5953 673.6549@0.82899266 0.82899266 673.6549 627.6816@0.82999265 0.82999265 627.6816 968.3013@0.83599263 0.83599263 968.3013 984.9987@1.3019882 1.3019882 984.9987 706.9957@3.8419926 3.8419926 706.9957 566.617@10.713246 10.713246 566.617 249.9669@0.98899883 0.98899883 249.9669 299.1617@9.589075 9.589075 299.1617 848.8262@14.184463 14.184463 848.8262 655.5819@14.185467 14.185467 655.5819 706.5785@14.18647 14.18647 706.5785 706.5797@14.272825 14.272825 706.5797 488.1032@7.6811366 7.6811366 488.1032 104.9833@10.528943 10.528943 104.9833 692.9797@10.724111 10.724111 692.9797 104.9837@11.154501 11.154501 104.9837 760.6063@14.170186 14.170186 760.6063 760.6067@14.259322 14.259322 760.6067 585.6238@0.83499205 0.83499205 585.6238 968.2845@0.842992 0.842992 968.2845 83.0373@2.8059766 2.8059766 83.0373 224.034@12.786901 12.786901 224.034 448.3645@14.163307 14.163307 448.3645 192.0258@0.8709924 0.8709924 192.0258 104.9834@4.059937 4.059937 104.9834 501.286@7.5269732 7.5269732 501.286 958.9718@10.387231 10.387231 958.9718 350.043@6.8292656 6.8292656 350.043 596.4987@13.489784 13.489784 596.4987 434.3603@14.180621 14.180621 434.3603 657.6734@0.82798374 0.82798374 657.6734 292.0774@3.6568608 3.6568608 292.0774 234.991@4.107838 4.107838 234.991 733.4993@0.84399223 0.84399223 733.4993 216.0643@1.4249882 1.4249882 216.0643 370.1642@7.037151 7.037151 370.1642 METABOLITES_END #END