#METABOLOMICS WORKBENCH yli_20161230_083413 DATATRACK_ID:810 STUDY_ID:ST000530 ANALYSIS_ID:AN000808 PROJECT_ID:PR000389 VERSION 1 CREATED_ON January 5, 2017, 2:24 pm #PROJECT PR:PROJECT_TITLE Effects of herb DG and KK01 on Type 2 Diabetes Mellitus (T2DM) PR:PROJECT_TYPE LC-MS Lipidomics PR:PROJECT_SUMMARY The long-term goal of this research is to use a system pharmacology approach to PR:PROJECT_SUMMARY investigate novel drugs for type 2 diabetes based on the experience of PR:PROJECT_SUMMARY Traditional Chinese Medicine (TCM). The aim of the current study is to use PR:PROJECT_SUMMARY lipidomics to evaluate the anti-diabetic efficacy of DG extract and its major PR:PROJECT_SUMMARY compounds and to interpret the drug targets and mechanisms. DG is a typical PR:PROJECT_SUMMARY “heat clearing” herb in TCM, and has long been used as a treatment for type PR:PROJECT_SUMMARY 2 diabetes. Phytochemicals with KK structure are the predominant constituents in PR:PROJECT_SUMMARY DG extract, and KK01 is the major form, with a content of around 2% of dry herb. PR:PROJECT_SUMMARY To verify that KK01 is the bioactive compound responsible for the effect of DG, PR:PROJECT_SUMMARY we designed an animal experiment to investigate the efficacies of DG and KK01 on PR:PROJECT_SUMMARY db/db mice in comparison to two first-line anti-diabetic drugs, metformin and PR:PROJECT_SUMMARY rosiglitazone. It was found that after 9 weeks of treatments, KK01 was effective PR:PROJECT_SUMMARY in inhibiting the increase of blood glucose of db/db mice, with effects PR:PROJECT_SUMMARY comparable to metformin and rosiglitazone. To understand the mechanism, the mice PR:PROJECT_SUMMARY blood was collected in fasting status, and the serum was separated and divided PR:PROJECT_SUMMARY into three aliquots for lipidomics, cytokine array and Biocrates analysis. This PR:PROJECT_SUMMARY study will focus on lipidomics analysis. PR:INSTITUTE RTI International PR:DEPARTMENT Systems and Translational Sciences (STS) PR:LABORATORY RTI Eastern Regional Comprehensive Metabolomics Resource Core (RTI ERCMRC) PR:LAST_NAME Li PR:FIRST_NAME Yuanyuan PR:ADDRESS 3040 East Cornwallis Road, Research Triangle Park, NC 27709, USA PR:EMAIL yli@rti.org PR:PHONE 9199908327 #STUDY ST:STUDY_TITLE Effects of herb DG and KK01 on Type 2 Diabetes Mellitus (T2DM) through ST:STUDY_TITLE Lipidomics ST:STUDY_TYPE LC-MS lipidomics ST:STUDY_SUMMARY According to the results in animal test, KK01 is effective in controlling blood ST:STUDY_SUMMARY glucose increase with comparable effect as metformin and rosiglitazone. This ST:STUDY_SUMMARY study will conduct lipid profile comparison for serum samples generated from the ST:STUDY_SUMMARY animal tests. The comparison will be based on the following groups: 1) db/db ST:STUDY_SUMMARY mice + DG-high dose; 2) db/db mice +DG-low dose; 3) db/db mice + KK01-high dose; ST:STUDY_SUMMARY 4) db/db mice + KK01-low dose; 5) db/db mice + metformin; 6) db/db mice + ST:STUDY_SUMMARY rosiglitazone; 7) db/db mice + saline (disease model); and 8) wild type mice + ST:STUDY_SUMMARY saline (healthy model). The determined lipid marker(s) will be applied to ST:STUDY_SUMMARY elucidate the drug target(s) and mechanisms of DG and KK01. Furthermore, ST:STUDY_SUMMARY comparison of target(s) between KK01 and the first line drugs in diabetic ST:STUDY_SUMMARY treatment, e.g., metformin and rosiglitazone, will facilitate the finding of ST:STUDY_SUMMARY featured pathway(s) of KK01 differentiated from the established drugs. ST:STUDY_SUMMARY Comparison of drug target(s) between KK01 and DG can help to understand the ST:STUDY_SUMMARY synergistic effects of multiple constituents in the herb. ST:INSTITUTE RTI International ST:DEPARTMENT Systems and Translational Sciences (STS) ST:LABORATORY RTI Eastern Regional Comprehensive Metabolomics Resource Core (RTI RCMRC) ST:LAST_NAME Sumner ST:FIRST_NAME Susan ST:ADDRESS 3040 East Cornwallis Road, Research Triangle Park, NC 27709, USA ST:EMAIL ssumner@rti.org ST:PHONE 919-541-7479 ST:NUM_GROUPS 10 ST:TOTAL_SUBJECTS 93 samples for positive mode and 80 samples for negative mode #SUBJECT SU:SUBJECT_TYPE Serum SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN C57BLKsJ-db/db (disease model) and C57BLKsJ wild type (wild type) SU:AGE_OR_AGE_RANGE 14 weeks; drug administration since the 5th week SU:WEIGHT_OR_WEIGHT_RANGE 37-58 g for db/db mice; 18-25 g for wild type mice SU:GENDER Male #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - S_56 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose SUBJECT_SAMPLE_FACTORS - S_53 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose SUBJECT_SAMPLE_FACTORS - S_7 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose SUBJECT_SAMPLE_FACTORS - S_47 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose SUBJECT_SAMPLE_FACTORS - S_19 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose SUBJECT_SAMPLE_FACTORS - S_60 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose SUBJECT_SAMPLE_FACTORS - S_67 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose SUBJECT_SAMPLE_FACTORS - S_34 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group1, DG extract high dose SUBJECT_SAMPLE_FACTORS - S_28 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group1, DG extract high dose SUBJECT_SAMPLE_FACTORS - S_42 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group1, DG extract high dose SUBJECT_SAMPLE_FACTORS - S_25 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose SUBJECT_SAMPLE_FACTORS - S_4 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose SUBJECT_SAMPLE_FACTORS - S_54 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose SUBJECT_SAMPLE_FACTORS - S_16 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose SUBJECT_SAMPLE_FACTORS - S_73 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose SUBJECT_SAMPLE_FACTORS - S_77 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose SUBJECT_SAMPLE_FACTORS - S_38 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose SUBJECT_SAMPLE_FACTORS - S_3 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose SUBJECT_SAMPLE_FACTORS - S_36 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose SUBJECT_SAMPLE_FACTORS - S_57 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose SUBJECT_SAMPLE_FACTORS - S_15 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose SUBJECT_SAMPLE_FACTORS - S_61 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose SUBJECT_SAMPLE_FACTORS - S_20 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose SUBJECT_SAMPLE_FACTORS - S_59 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose SUBJECT_SAMPLE_FACTORS - S_66 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose SUBJECT_SAMPLE_FACTORS - S_48 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose SUBJECT_SAMPLE_FACTORS - S_5 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose SUBJECT_SAMPLE_FACTORS - S_33 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose SUBJECT_SAMPLE_FACTORS - S_76 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose SUBJECT_SAMPLE_FACTORS - S_51 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose SUBJECT_SAMPLE_FACTORS - S_29 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) SUBJECT_SAMPLE_FACTORS - S_43 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) SUBJECT_SAMPLE_FACTORS - S_39 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) SUBJECT_SAMPLE_FACTORS - S_12 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) SUBJECT_SAMPLE_FACTORS - S_50 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) SUBJECT_SAMPLE_FACTORS - S_37 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) SUBJECT_SAMPLE_FACTORS - S_14 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) SUBJECT_SAMPLE_FACTORS - S_79 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) SUBJECT_SAMPLE_FACTORS - S_82 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) SUBJECT_SAMPLE_FACTORS - S_23 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) SUBJECT_SAMPLE_FACTORS - S_74 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin SUBJECT_SAMPLE_FACTORS - S_58 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin SUBJECT_SAMPLE_FACTORS - S_1 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin SUBJECT_SAMPLE_FACTORS - S_8 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin SUBJECT_SAMPLE_FACTORS - S_49 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin SUBJECT_SAMPLE_FACTORS - S_13 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin SUBJECT_SAMPLE_FACTORS - S_75 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin SUBJECT_SAMPLE_FACTORS - S_44 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin SUBJECT_SAMPLE_FACTORS - S_71 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin SUBJECT_SAMPLE_FACTORS - S_52 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone SUBJECT_SAMPLE_FACTORS - S_21 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone SUBJECT_SAMPLE_FACTORS - S_65 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone SUBJECT_SAMPLE_FACTORS - S_32 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone SUBJECT_SAMPLE_FACTORS - S_72 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone SUBJECT_SAMPLE_FACTORS - S_69 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone SUBJECT_SAMPLE_FACTORS - S_2 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone SUBJECT_SAMPLE_FACTORS - S_45 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone SUBJECT_SAMPLE_FACTORS - S_46 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone SUBJECT_SAMPLE_FACTORS - S_18 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone SUBJECT_SAMPLE_FACTORS - S_62 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline SUBJECT_SAMPLE_FACTORS - S_24 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline SUBJECT_SAMPLE_FACTORS - S_40 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline SUBJECT_SAMPLE_FACTORS - S_27 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline SUBJECT_SAMPLE_FACTORS - S_64 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline SUBJECT_SAMPLE_FACTORS - S_41 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline SUBJECT_SAMPLE_FACTORS - S_68 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline SUBJECT_SAMPLE_FACTORS - S_70 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline SUBJECT_SAMPLE_FACTORS - S_22 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline SUBJECT_SAMPLE_FACTORS - S_17 Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline SUBJECT_SAMPLE_FACTORS - S_78 Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline SUBJECT_SAMPLE_FACTORS - S_9 Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline SUBJECT_SAMPLE_FACTORS - S_55 Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline SUBJECT_SAMPLE_FACTORS - S_11 Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline SUBJECT_SAMPLE_FACTORS - S_30 Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline SUBJECT_SAMPLE_FACTORS - S_6 Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline SUBJECT_SAMPLE_FACTORS - S_80 Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline SUBJECT_SAMPLE_FACTORS - S_63 Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline SUBJECT_SAMPLE_FACTORS - S_26 Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline SUBJECT_SAMPLE_FACTORS - S_35 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 8, saline SUBJECT_SAMPLE_FACTORS - S_81 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 9, saline (i.p.) SUBJECT_SAMPLE_FACTORS - S_10 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 9, saline (i.p.) SUBJECT_SAMPLE_FACTORS - S_83 Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 9, saline (i.p.) SUBJECT_SAMPLE_FACTORS - P_1 Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- SUBJECT_SAMPLE_FACTORS - P_2 Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- SUBJECT_SAMPLE_FACTORS - P_3 Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- SUBJECT_SAMPLE_FACTORS - P_4 Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- SUBJECT_SAMPLE_FACTORS - P_5 Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- SUBJECT_SAMPLE_FACTORS - P_6 Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- SUBJECT_SAMPLE_FACTORS - P_7 Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- SUBJECT_SAMPLE_FACTORS - P_8 Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- SUBJECT_SAMPLE_FACTORS - P_9 Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- SUBJECT_SAMPLE_FACTORS - P_10 Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- SUBJECT_SAMPLE_FACTORS - P_11 Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- #COLLECTION CO:COLLECTION_SUMMARY Mice were fasting over night and then sacrified to collect blood. CO:SAMPLE_TYPE Serum CO:COLLECTION_LOCATION Wuhan Institute of Drug and Device Control, China CO:STORAGE_CONDITIONS Frozen -80oC CO:COLLECTION_VIALS Eppendorf tube 1 mL CO:STORAGE_VIALS Eppendorf tube 0.5 mL CO:COLLECTION_TUBE_TEMP Room temperature CO:BLOOD_SERUM_OR_PLASMA Serum #TREATMENT TR:TREATMENT_SUMMARY C57BLKsJ-db/db mice were classified randomly into 8 groups. Seven groups were TR:TREATMENT_SUMMARY with 9~10 mice for each and one group with 4 mice. Mice were treated with DG TR:TREATMENT_SUMMARY extract (5 g/Kg), DG extract (1 g/Kg), KK01 (50 mg/Kg), KK01 (20 mg/Kg), TR:TREATMENT_SUMMARY metformin (5 mg/Kg); rotaglitazone (5 mg/Kg); and saline. Group treated with TR:TREATMENT_SUMMARY KK01(20 mg/Kg) and the group with 4 mice treated by saline were used TR:TREATMENT_SUMMARY intraperitoneal injection. Other groups were in intragastric administration. TR:TREATMENT_SUMMARY Also, a group with ten C57BLKsJ mice fedding with saline was used as healthy TR:TREATMENT_SUMMARY control. The drug administration were started with the 5th week of the age and TR:TREATMENT_SUMMARY lasted for 9 weeks. TR:TREATMENT_ROUTE Intragastric administration for all except for group of KK01 low-dose (20 TR:TREATMENT_ROUTE mg/Kg), and 4 db/db mice treated with saline which were treated by TR:TREATMENT_ROUTE intraperitoneal injection. TR:TREATMENT_DOSE 5 g/Kg for DG high dose; 1 g/Kg for DG low dose; 50 mg/Kg for KK01 high dose; 20 TR:TREATMENT_DOSE mg/Kg (i.p.) for KK01 low dose; 5 mg/Kg for metformin, 5 mg /Kg for TR:TREATMENT_DOSE rosiglitazone TR:TREATMENT_DOSEVOLUME 0.5 mL TR:TREATMENT_DOSEDURATION 9 weeks TR:TREATMENT_VEHICLE saline TR:ANIMAL_FASTING Over night TR:ANIMAL_ENDP_TISSUE_COLL_LIST liver, kidney, brain, white fat, brown fat, pancreas #SAMPLEPREP SP:SAMPLEPREP_SUMMARY In lipidomics analysis, samples were first thawed on ice, and then mixed by SP:SAMPLEPREP_SUMMARY vortex for 4 min at 4,000 rpm, followed by centrifugation for 4 min at 4, 000 SP:SAMPLEPREP_SUMMARY rcf to spin down particulate. Pooled mouse serum from Sigma Aldrich (S7273) were SP:SAMPLEPREP_SUMMARY used as QC samples. A 30 µL aliquot of each serum sample (including QC sample SP:SAMPLEPREP_SUMMARY and real sample) was transferred to a 2.0 mL Eppendorf Lo-Bind tube and SP:SAMPLEPREP_SUMMARY extracted by 600 µL of 2:1 dichloromethane: methanol (DCM) via vortex-mixing SP:SAMPLEPREP_SUMMARY for 2 min at 4,000 rpm. Then, 120 µL of H2O was added and repeated the SP:SAMPLEPREP_SUMMARY vortex-mixing for 1 min at 4,000 rpm. After placing the sample at room SP:SAMPLEPREP_SUMMARY temperature for 10 min, the tube was centrifuged at 16,000 rcf for 10 minutes at SP:SAMPLEPREP_SUMMARY 10 °C. A 370 µL aliquot of the lower lipid-rich DCM layer was transferred to a SP:SAMPLEPREP_SUMMARY new labeled 2.0 mL Eppendorf Lo-Bind tubes and then lyophilized to complete SP:SAMPLEPREP_SUMMARY dryness overnight. For immediate analysis, 300 µL of SP:SAMPLEPREP_SUMMARY acetonitrile:isopropanol:H2O (65:30:5, v/v/v) was added to reconstitute the SP:SAMPLEPREP_SUMMARY dried tissue extract, and the samples were thoroughly mixed on a multi-tube SP:SAMPLEPREP_SUMMARY vortexer for 10 min at 5000 rpm and centrifuged at 16,000 rcf for 4 min. The SP:SAMPLEPREP_SUMMARY supernatants were transferred to labeled autosampler vials for data acquisition SP:SAMPLEPREP_SUMMARY by LC-MS. SP:EXTRACTION_METHOD cold 2:1 dichloromethane: methanol vortex extraction SP:EXTRACT_STORAGE -80 oC SP:SAMPLE_RESUSPENSION acetonitrile:isopropanol:H2O (65:30:5, v/v/v) SP:SAMPLE_SPIKING 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME Waters Acquity CSH C18 (100 x 2.1mm, 1.7um) CH:FLOW_RATE 0.25 mL/min CH:COLUMN_TEMPERATURE 50 oC CH:SOLVENT_A 10 Mm Ammonium formate in 60:40 H2O/ Acetonitrile with 0.1% formic acid CH:SOLVENT_B 10 mM Ammonium formate in 90:10 Isopropanol/ Acetonitrile with 0.1% formic acid CH:COLUMN_PRESSURE 6000-10000 CH:INJECTION_TEMPERATURE 4 oC CH:INTERNAL_STANDARD 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine CH:ANALYTICAL_TIME 30 min CH:WEAK_WASH_SOLVENT_NAME 60:40 water/acetonitrile in 10 mM ammonium formate with 0.1% formic acid CH:WEAK_WASH_VOLUME 1200 uL CH:STRONG_WASH_SOLVENT_NAME 90:10 isopropanol/acetonitrile in 10 mM ammonium formate with 0.1% formic acid CH:STRONG_WASH_VOLUME 600 uL CH:SAMPLE_LOOP_SIZE 10 uL CH:SAMPLE_SYRINGE_SIZE 100 uL CH:RANDOMIZATION_ORDER Yes #ANALYSIS AN:ANALYSIS_TYPE MS AN:OPERATOR_NAME Yuanyuan Li AN:DATA_FORMAT Profile #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:CAPILLARY_TEMPERATURE 250 oC MS:COLLISION_ENERGY 35 MS:FRAGMENTATION_METHOD CID MS:ION_SOURCE_TEMPERATURE 400 oC MS:ION_SPRAY_VOLTAGE 4.0 kV MS:IONIZATION ES+ MS:MASS_ACCURACY 10 ppm MS:DESOLVATION_GAS_FLOW 50 arbitary unit MS:DESOLVATION_TEMPERATURE 400 oC MS:RESOLUTION_SETTING 30000 MS:SCAN_RANGE_MOVERZ 120-2000 m/s #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS m/z MS_METABOLITE_DATA_START Samples P_1 P_2 P_3 P_4 P_5 P_6 P_7 P_8 P_9 P_10 P_11 S_56 S_53 S_7 S_47 S_19 S_60 S_67 S_34 S_28 S_42 S_25 S_4 S_54 S_16 S_73 S_77 S_38 S_3 S_36 S_57 S_15 S_61 S_20 S_59 S_66 S_48 S_5 S_33 S_76 S_51 S_29 S_43 S_39 S_12 S_50 S_37 S_14 S_79 S_82 S_23 S_74 S_58 S_1 S_8 S_49 S_13 S_75 S_44 S_71 S_52 S_21 S_65 S_32 S_72 S_69 S_2 S_45 S_46 S_18 S_62 S_24 S_40 S_27 S_64 S_41 S_68 S_70 S_22 S_17 S_78 S_9 S_55 S_11 S_30 S_6 S_80 S_63 S_26 S_35 S_81 S_10 S_83 Factors Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- Gene type:Pool serum from Sigma | Phenotypic grouping and treaments:- Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments: Group1, DG extract high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group1, DG extract high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group1, DG extract high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group1, DG extract high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 2, DG extract low dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 3, KK 01 high dose Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 4, KK 01 low dose (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 5, metformin Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 6, rosiglitazone Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 7, saline Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline Gene type:C57BLKsJ (WT) | Phenotypic grouping and treaments:Group 8, saline Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 8, saline Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 9, saline (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 9, saline (i.p.) Gene type:C57BLKsJ-db/db | Phenotypic grouping and treaments:Group 9, saline (i.p.) 1.03_970.5002m/z 894.193986 367.7211706 603.1831774 120.4465658 656.18229 349.2143209 429.6281979 805.604566 422.4091375 145.3739284 128.9037097 99.00192818 238.482096 255.1205794 165.7355839 83.19435401 12.20606538 13.62355265 29.82312296 69.24129121 59.46151891 1.03_430.3171m/z 2481.658652 2840.094702 2301.00484 2422.968692 2955.075818 1965.605459 2101.887724 3367.947939 2147.515092 4603.694093 1883.105758 1321.929562 1908.883637 1012.417552 1159.029027 1063.842873 785.7711901 870.4867878 1872.384727 1355.559147 817.2585056 1094.342649 1057.713478 1435.620213 873.627661 747.13333 1370.731204 198.798063 1400.99642 153.5801415 2960.613994 1027.509179 702.8781152 795.6277488 1109.875354 945.796308 623.4000382 604.6964697 1559.426563 867.3411663 736.8968593 1160.139224 740.2755575 251.1819464 1313.131145 1255.439136 111.4102523 1172.692179 852.6983131 932.3816365 1083.86599 865.9503775 1030.800715 1075.996924 808.7729726 965.5473358 987.0007251 962.4818324 753.0987569 760.1127975 1057.25523 1055.691356 853.9539713 1222.300477 768.0483001 659.037839 1103.570771 859.4836249 882.6672548 787.7899288 687.32481 1299.898215 305.5009707 1033.740243 838.1427231 678.488084 1161.409727 829.7188185 1158.987065 1328.152433 1002.816565 1326.998859 2011.817499 1294.105577 1268.572381 1057.828938 980.9120975 822.5733516 1237.39493 1739.241503 877.2508971 1188.790881 865.957184 1.03_511.3349m/z 1151.691377 1168.047643 1206.266772 1367.526958 1910.304688 1486.465064 1376.363066 2429.208521 1413.696485 1461.217067 1499.713092 2589.305767 2865.504662 1136.597631 1389.037483 1471.242821 1419.924664 1321.224503 2932.33996 1911.15476 1404.941012 1478.053156 1223.088905 2975.205757 1274.907149 1752.432229 1953.605954 715.4554135 1355.212391 1601.603231 4292.067613 1206.754822 1177.048909 1702.503225 1691.898194 1485.152845 1221.794697 1223.771069 2296.760217 1146.949842 1736.829514 1936.141647 1388.446933 493.9974479 1571.587186 1296.794298 461.8735212 1097.950852 861.8181947 1152.401952 1715.960068 1262.988705 1547.865018 817.4904161 908.2692126 1302.89954 1206.460308 1360.152014 1036.217462 1212.69649 1588.355382 1691.766604 1559.46869 2092.852646 1252.489744 1115.083895 1187.020543 1394.73078 1386.62337 1620.61774 1000.170823 1565.697487 584.8007069 1519.55721 1543.276379 1464.168329 1740.656862 1064.305932 2189.363451 2521.568632 3464.097718 3469.260162 4974.488945 2947.442061 2516.911697 2320.695299 2328.80878 2013.510315 2293.607873 2593.471238 1236.753177 1425.788005 1233.750855 1.03_343.2942m/z 19825.21246 18149.72419 20210.97345 26796.86147 20906.94519 20500.6088 17035.56915 21864.30715 15292.30395 19865.72181 14094.31998 19111.96536 30056.92349 17529.9367 19663.68658 22617.27234 14696.12746 14238.20333 24822.40781 20732.4197 18889.37608 16265.80496 15828.87423 17724.32038 19721.5639 14853.32929 16938.97021 12908.79369 18987.32732 15002.60496 38122.62282 15403.50072 12041.07822 16463.44068 16546.08395 13446.93836 13113.87167 14386.55172 15567.64334 15737.21723 14648.12065 16434.8491 13776.6017 16695.25286 21194.37205 16132.71832 11929.78953 16314.02591 14798.51374 11629.32598 20061.56492 11327.11565 14474.25841 15718.85476 14428.91747 16770.70144 14386.97812 11332.31322 13832.32419 13260.43805 16138.44237 19941.29838 12731.15868 17063.72114 14567.58439 13362.35081 16622.71259 16021.83903 15142.56963 22379.1532 13025.97268 20838.42336 15623.69439 16480.21325 15402.12328 14634.85866 16137.18135 12280.77846 23532.54067 21456.57584 16170.80036 25036.30194 28179.14439 23258.8344 27741.96909 21571.85973 20668.75575 19145.19379 22569.43071 18808.03357 12264.21404 19941.50345 10955.06633 1.03_592.3707m/z 3189.204975 2927.982296 2382.724272 3161.324847 3935.73887 3135.195912 3287.669387 3522.093101 2662.288075 3450.732313 2392.197415 2411.733923 3769.043917 2433.525327 2288.766496 3052.227507 2582.985088 2250.108888 3336.254364 2309.522805 2548.282665 2331.007622 2157.29026 2954.491177 2828.848858 2104.688165 2949.763222 3218.345976 2932.482055 3057.459687 7328.672205 2141.664088 1934.882748 2168.652683 1884.271507 2273.906059 1563.135022 1812.571609 2326.082899 1833.184115 1771.677874 3167.391163 1697.378438 4165.687812 2797.244334 2377.858604 2741.19341 2216.348255 1562.589068 1830.412538 2940.933756 1884.29026 2092.47251 2114.369033 1801.115346 2497.150041 2033.935849 1896.195034 1864.941519 2124.324672 2249.905497 2405.010253 2033.435983 2803.835644 2565.702025 2394.90788 2073.750012 2115.124836 2468.336794 2343.651264 1917.699213 2799.167497 3155.674972 2160.283382 2511.353056 1947.008426 2721.370159 1956.355763 2929.442135 2475.24578 2685.17452 3029.658068 3503.485003 2971.414456 3386.101023 3058.920127 2723.121798 2010.34499 2764.908183 3011.564382 1917.820967 2598.611374 1616.592339 1.03_560.3771m/z 14455.36397 12949.0148 11732.35046 13262.34097 12649.71548 14365.26076 11957.96157 12466.73147 10806.14366 16696.73143 10533.42477 9293.002318 14471.59961 9803.183373 9844.581999 12902.93484 10316.79351 8050.159112 11752.23855 9205.052823 11999.58774 8937.030942 8818.635985 8594.348179 11817.23941 8329.063661 10176.66862 12618.08663 9787.768598 12518.52637 28072.30384 8528.071573 7383.313567 9583.6667 7552.397003 8393.204423 7308.78006 8761.010668 9035.054673 8211.957598 8884.15465 10559.52244 6992.649922 15404.31961 11242.09862 9531.493171 11595.09758 11139.83644 9444.374658 7494.591118 12551.21335 7594.126176 6823.096898 9990.869885 8023.452835 9737.503076 8641.838815 7342.090374 8504.322072 8470.407101 8731.349362 10639.03089 8597.9696 10127.66267 9594.529501 9004.436828 8432.314341 9004.601651 9041.999388 9978.142563 7125.519098 12361.03868 12835.41364 8549.701369 9194.417905 8036.919325 9398.157282 8201.903376 12919.6203 10729.22478 10676.95935 12635.86148 13007.96647 12003.67 13053.7553 12639.4941 12032.05307 7437.962591 11008.19486 9767.898591 7757.999519 13063.97033 6862.448891 1.03_285.2895m/z 1075.352703 1078.041588 1113.354511 983.7330452 1080.984999 1103.367373 985.5712747 962.394745 855.6931241 1482.922409 791.058022 813.6134381 1202.751586 894.4793874 828.8937647 1095.032396 734.5402055 684.8314485 1061.301066 768.3830232 976.311282 825.9731782 782.6241079 659.3481164 1020.960755 747.617271 838.1783949 1168.646884 798.7842086 1045.021267 2391.736535 716.997539 655.1431431 868.3795791 642.4101488 717.8117172 607.5144242 733.441171 739.7542071 676.1237838 543.4111401 993.7638201 665.3349547 1342.361081 1062.523837 775.1453451 1054.871751 931.9859863 803.9571234 674.6105405 1029.287847 638.104392 569.4661805 857.3198607 631.3750316 845.7758104 759.79217 692.6114823 741.4838588 786.4128927 725.0908082 892.8960357 733.4026496 923.2562359 861.1716883 740.0083511 710.6045267 802.0040895 713.3264099 848.2326938 588.1720911 1026.803915 1203.511394 788.7009709 809.298849 657.6771066 790.5320824 733.9475455 1151.226007 937.4064702 908.9379225 1059.685241 1095.006917 1116.872781 1102.753955 1040.748387 945.4178724 697.0524376 865.8625115 943.113815 719.9899587 915.3510973 696.1821546 1.03_600.4671m/z 5604.439531 4552.464376 4583.062489 5699.862532 5856.915716 5682.963034 4067.665227 6294.720297 4340.434561 7307.099824 3849.63081 4220.771437 5535.192161 3729.576864 4205.607331 4386.528836 4255.250643 3514.421349 6153.445121 4375.750051 4761.568999 3532.308886 3191.571973 4302.238674 4461.501859 3738.952677 4863.166829 5233.298479 3853.716153 4568.989502 12318.62562 3047.431179 3282.501986 3919.437695 3470.594433 3622.779495 2891.527938 2646.523129 4241.048031 3879.967761 3419.531232 4877.984334 3169.479275 6486.46809 4549.421719 4250.609993 4157.350101 3890.366061 3644.657725 3268.410778 5497.574324 3325.896718 3138.07048 4032.448628 2757.036384 4250.444328 3827.943365 3145.000029 3398.727224 3821.71166 3730.09509 3796.860179 3671.562454 4915.306383 4255.951077 3947.397879 3869.794129 3981.797006 3982.097341 3420.816257 3080.74618 5170.185908 4752.45462 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1652.833296 1628.450153 1495.363973 1356.732599 1322.91116 1930.771566 2156.888604 1460.677679 2393.147967 1483.963537 1476.597712 1527.498482 1633.346964 1614.614998 2006.234785 1446.362421 2196.426056 862.9539144 2072.519629 1683.719975 1382.029388 1898.366196 1319.229012 2199.307173 2157.390044 1665.834415 2086.4472 3284.868652 2162.601647 2260.815747 1897.890011 1619.018465 1455.275534 2268.278101 2581.039124 1267.836225 1758.652489 1139.325016 1.26_393.3299m/z 3035.166133 3251.287131 3167.009811 2943.877665 3511.289158 3230.974323 2731.702135 4190.154974 2562.064593 4029.571489 2666.608904 2366.333967 3282.57683 1533.258089 2339.448366 1909.633848 1836.628834 1581.84687 3983.998362 2279.607828 1794.188509 1977.249621 1500.910487 2298.176454 1867.22323 1559.757712 2404.468169 347.6182893 1436.593372 487.0352738 4907.493095 1497.714896 1529.974042 1707.416039 2196.268684 1790.145891 1508.775143 1209.258312 2580.631025 1902.549937 1560.891324 2011.952694 1581.613554 391.0117414 2321.137051 2086.641851 395.0566501 1315.907183 2413.122753 1681.293257 2088.417321 1577.436994 1842.904545 1582.66653 1261.400461 2520.799494 1618.500031 1713.499009 1656.747046 1788.818772 1663.792453 1855.355441 1602.969681 2785.630964 1867.686135 1514.363089 1259.04304 1907.186734 1872.535747 2108.935296 1617.902416 2251.357355 831.5354698 2077.940884 2078.716679 1826.842855 2159.068649 1345.038378 2356.046029 1960.281043 1844.369229 1903.044174 3107.089979 1873.71153 2699.343178 1733.302239 2943.060227 1783.77145 2229.830368 3329.356825 1705.030787 2068.517661 1447.588105 1.26_441.3298m/z 6150.476422 4597.892032 5081.361212 5068.5715 4757.776674 4707.621564 4603.894413 7598.641245 4139.462996 5733.164737 3821.430474 5640.105248 8196.680729 4160.587277 4136.137969 4491.070971 3112.09035 3353.022049 5698.29498 4659.734358 3522.578521 3393.895443 3260.072597 5213.478079 4027.274981 2888.018495 4198.813554 1393.755089 4578.005829 1700.616012 10404.15231 3384.948263 2630.142598 3120.692502 4519.084665 3193.697454 2450.502389 2417.747177 4208.022364 3256.535016 3258.411929 3724.548396 3052.858848 1566.664349 4208.175175 4066.670882 1165.353199 3806.228818 3549.327636 2771.049027 4201.398086 2868.643538 3999.055083 3058.207041 3149.366754 3951.800207 3356.531138 3471.793917 3537.727474 2706.69854 4272.306224 3663.726484 2914.09739 4075.732404 2828.032038 2835.977377 3644.008068 3322.673438 3412.452459 3962.606888 2606.760462 4414.598293 1971.696775 3726.077142 3399.179672 3071.406058 4399.630561 2553.089321 4044.30626 4078.801938 3523.639917 4105.549066 7669.194354 4714.439307 3770.748122 4193.110501 4328.529802 3148.450173 4787.527241 5003.889929 2479.253032 4219.637498 2184.307186 1.26_500.3566m/z 4969.884355 4447.108057 4210.777418 3786.005995 5049.216203 4980.613067 4113.462955 6328.122172 3793.945146 4901.959385 2785.839836 4445.518726 6162.107456 3211.135801 3559.347457 4009.470896 3558.512811 2902.672606 6651.834711 4063.903148 3545.236915 3031.04098 2857.836767 4282.5025 4045.86363 2747.412158 3801.356419 1687.280896 3502.339892 2236.953455 9392.401686 3015.798782 2546.883968 3093.253666 3903.337579 2945.106744 2357.590169 2173.251307 4502.121697 2887.827376 3022.592719 3838.984313 2434.857697 1942.988238 4161.678847 3719.70832 1557.497226 3411.792171 3413.366075 2554.192756 4118.290347 2613.107302 3638.6176 3201.819427 3348.465864 3167.63872 3149.291236 2730.098637 2908.882628 2579.871145 3547.706128 3765.662774 2892.876186 4309.690921 2737.072045 2407.125849 2842.542209 3077.56005 2890.154363 3741.527074 2627.202365 4008.328787 2007.719706 3498.428102 3355.690317 2347.201179 3781.615127 2490.303591 4433.908613 3946.434069 3248.157901 4027.182793 6335.586764 4070.099626 4803.753025 3730.910429 3895.561592 3014.096477 3931.300778 5186.037897 2697.202939 4469.831552 2429.622901 1.26_406.3028n 64551.40249 62052.51851 73884.19768 65285.29535 61038.2947 63344.02381 55195.05436 73869.46274 51033.7919 61767.28548 43809.42794 56760.90477 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14628.3999 16888.19103 17294.3301 21401.51251 18714.1828 15987.12747 21541.46445 14951.20099 17878.68204 14045.60968 16094.95375 23743.06061 10624.3571 12880.33575 13307.36651 11013.61625 10387.94352 23910.39459 14728.40161 13221.1107 12636.4743 9244.187059 14884.28681 12993.83584 8585.835388 13207.99378 2133.590238 10860.01109 2139.261272 32942.43752 9754.679781 8857.857502 10413.96165 13073.53837 9962.558271 9386.54387 8846.56707 16225.47275 11294.36082 11510.0212 12930.02781 9097.337674 2838.234759 12972.34535 12696.14441 2107.246452 11782.91404 11145.4376 9769.9502 13727.6188 8406.825704 12437.00911 9928.811839 9220.665 12856.00935 10745.59896 9233.866999 9763.535033 8045.756282 11823.08763 11728.51659 9823.439869 15024.82899 9519.750969 8285.27426 8630.530045 10253.62124 10233.60372 13211.49276 9514.983699 13282.32655 4023.433064 12905.35618 10653.28521 10063.44108 12731.1979 7818.803604 13460.79659 14452.45507 11732.79988 13565.72333 20909.80374 13202.41364 17961.71163 11051.09552 13648.69262 9735.637773 15605.00793 19243.23558 9820.056535 12760.35768 8247.359153 1.26_542.4143m/z 13854.51498 12886.39637 14605.89444 13680.36855 14598.62453 13608.30129 12956.97753 20074.59072 10683.79153 14637.17765 7855.287103 15944.81276 21836.43042 10748.03169 11584.33181 13185.90449 9553.062251 8814.151749 20991.79112 13006.4443 11816.40736 10997.51089 9679.424172 14630.46758 12641.86894 7673.651804 11454.58262 2447.503912 11055.28054 2386.553323 28410.36837 8734.96515 7391.756258 9395.774604 12945.72599 8666.068924 7390.078053 7667.701907 13275.97025 8666.501648 9579.454358 10904.68516 8592.956745 2578.819812 13210.51477 11200.64674 2012.104099 10184.32951 7910.350487 5974.880301 12534.32953 7497.153201 12150.76784 9155.651497 8768.499757 11397.68369 9858.576499 8068.96773 8935.365135 7501.803262 10877.0408 11853.14043 8382.559171 13339.19166 7903.140184 7139.571748 8873.852103 9358.426057 8603.12056 12846.3869 8132.121223 12159.82308 5007.942514 11332.75365 9894.981538 8716.404553 11307.73573 6686.588336 13957.87109 14153.21385 9269.77643 13520.25974 21498.87756 13133.77877 13006.14616 11212.37177 10297.65901 9100.592335 13606.67051 15816.40334 5863.030678 12118.31171 5367.331625 1.26_723.3226m/z 463.1906688 11.61514053 781.5239377 2388.30486 4094.316096 29.40462165 1.26_371.2891m/z 25834.42417 23655.70761 28435.53267 24723.46783 20676.91949 22964.00057 20306.97969 28356.27188 17192.61149 20007.28596 14520.57782 25475.43662 35446.21402 20538.47127 19749.4279 24214.17398 13056.35985 12119.88064 24583.12426 21759.18485 18431.5128 20381.8915 18603.92377 22575.63979 24230.99038 10392.01605 15376.84233 3123.406602 20462.31441 3305.915392 42372.0157 19776.99924 10290.37928 18635.93485 19752.283 12413.08231 13560.06541 16387.01234 15950.75234 11318.26018 16227.67915 13262.27508 14332.64056 3123.261213 24447.66835 17286.98985 2889.592395 19114.35438 12078.92452 10151.02011 23729.6814 9835.798059 18866.65355 18858.20558 17475.45901 17810.47243 19949.48148 10693.76446 14499.59045 10415.408 17686.14204 21646.07206 12213.50498 16294.33792 10922.57135 10198.57398 16918.48738 15604.71314 13794.53016 26326.14997 11449.24089 22462.40891 9100.354489 18929.27984 13054.23818 14562.20744 14932.75579 9723.319902 22708.66726 27467.10392 12934.32643 25449.65736 31120.8637 23780.1395 18510.23537 20709.23064 15845.47102 12073.78754 22306.81841 19744.68323 9627.732706 23766.70284 8064.125343 1.26_347.2891m/z 4153.225487 3500.776382 4942.225141 4004.644024 4490.643913 3732.0593 3520.578068 5480.503499 3581.890446 4067.143372 2749.441356 4882.501955 6491.663846 3174.68534 3625.074841 4109.407547 2684.408744 2504.477439 5601.817431 3910.964277 3536.184008 3564.571637 2763.129917 4268.391751 4142.690166 2085.208423 3063.757445 432.9890782 3441.181526 349.760618 8133.76094 2782.37942 2144.519807 3161.975925 3944.335373 2534.601711 2278.515961 2533.626491 3685.662732 2376.683928 2672.152094 2983.836429 2517.544094 542.9530881 3971.62785 3315.952301 378.5448984 3138.401448 2286.328745 2020.880396 4093.341429 1901.106376 3473.293367 2755.223587 2898.737105 3512.425938 3374.747205 2165.016316 2704.768166 2061.371495 3164.349165 3694.290246 2461.094606 3596.857466 2300.307107 1917.685782 2625.809996 2714.698799 2681.140027 4111.164385 2346.392416 3937.539546 1311.01068 3486.705007 2913.371261 2581.034528 3336.172957 1980.877512 4202.469046 4270.005751 2584.57295 3969.655338 6434.258697 3740.414157 4062.614661 3315.703858 2981.215009 2440.020101 4115.536802 4445.069683 1928.862557 3887.616851 1744.145738 1.26_265.1791m/z 1666.642103 1826.044352 1912.15375 1567.363598 2000.037413 1768.001578 1786.884229 2605.017898 1509.142933 1586.761272 1321.661457 2089.021236 3036.50974 1320.173259 1704.056863 1807.377364 1202.75831 1095.957635 2259.066011 1887.746493 1560.03984 1453.800946 1238.390017 1768.991893 1992.100937 883.7212384 1355.543257 199.3763893 1554.108699 202.8350214 3859.182389 1345.447809 1043.682494 1364.928327 1711.248213 1010.571455 1147.572347 1287.526646 1561.006833 1070.60335 1443.706097 1220.83048 1139.03597 276.7647834 1822.565772 1501.810458 181.9971708 1464.392398 1071.221925 944.9608043 2031.146655 879.1781231 1649.322429 1402.772964 1178.759344 1580.36522 1602.183289 964.1036234 1185.519119 938.4237674 1523.464672 1756.515412 1073.605714 1581.697844 997.5922921 954.6880284 1165.474639 1232.075749 1286.639608 2326.290979 985.4430596 1808.88397 588.7228094 1730.785668 1159.346033 1066.703957 1388.764924 851.2785614 1793.6971 2464.36345 1185.113843 1850.770947 2730.606086 1744.956188 1633.213177 1469.632989 1324.551956 1003.512829 1995.042338 1850.65662 922.9073869 1859.275186 776.5732309 1.26_403.1377m/z 0.095044936 0.981383294 41.47662275 65.04446145 480.4516908 444.6304143 19.45304758 35.21808122 27.29681572 1.374965606 134.9762486 133.7815226 37.3859631 3087.75851 29.56228124 6.542848566 2.297541447 27.5266519 1.31_316.2469m/z 1257.644211 1243.613096 1276.225897 1058.937288 1491.922585 1214.887066 1313.713468 1632.967431 946.5429728 1702.231965 679.2218565 1746.260951 2225.084242 1929.823841 1819.01196 2083.976121 1373.12956 1434.268324 2321.988598 1963.575942 1584.457102 1156.315472 1209.451199 1877.417863 1533.752034 2112.08841 2403.699323 1206.27914 1612.67645 1326.13244 3198.209986 1510.484859 1362.193843 1343.670568 1948.600218 1454.676933 1105.074499 1227.935542 1975.993573 1407.229404 1143.039261 1570.048348 1765.639949 1764.836792 2083.601266 1345.692155 1225.578023 1785.818106 1614.342103 1149.911249 1904.068077 1134.540823 1390.929445 1038.944819 1235.750992 1453.394596 1136.774759 1061.038271 1172.495033 1481.086469 1534.567375 1649.274876 1181.695129 1598.993854 1661.157011 1622.918621 1927.883285 1292.619373 1844.421579 2073.773951 1245.627896 2077.790183 1174.065235 1769.535637 1807.366071 1160.020987 1713.348955 1296.713119 2621.172398 2046.131902 1836.629297 2660.132353 3493.605523 2492.555698 2536.654766 2446.587448 3035.104948 2693.849138 2487.326131 1945.479995 1669.840306 1769.418678 1435.470978 1.31_320.2088n 5644.041205 6049.142666 6677.404288 6988.357047 7452.563941 6846.569862 7357.491319 10332.75837 6017.370609 8144.047523 4720.711841 7296.344625 9222.451349 3606.473372 4874.491092 4886.427231 3866.878347 3773.496901 6947.291215 4718.829162 4759.845877 3996.872617 2849.368759 6505.56015 4212.72655 3497.221984 4624.707487 1183.266221 3397.655652 1387.346701 11727.24426 3359.117282 3403.163077 3522.573408 5560.633506 3417.407475 3452.831395 2290.723594 5399.560331 3789.212315 4172.459137 3984.984215 3544.528656 1631.537878 3708.910895 4395.472305 1229.50482 3732.779432 3139.044967 2981.074459 4453.422274 3112.457534 5426.02774 2669.713606 2618.367077 4741.1036 3045.455933 3392.326391 3513.224674 2954.588131 5166.851675 3689.735925 3683.249531 4491.570742 3566.793778 3335.830041 2826.838028 3983.825528 3896.967583 4277.566368 2983.85703 4403.497671 2097.94007 3889.112793 3943.917651 3533.711003 4358.407041 2870.298036 4136.100302 4601.085746 4236.590699 4216.436388 8835.580002 4382.009894 5064.076512 3563.206572 4406.587456 3694.302895 4831.372869 5923.33507 3128.566548 3827.02674 2325.9388 1.31_495.4119n 3269.329897 3473.592611 3452.497597 3649.925075 3634.82176 3423.160752 3201.914251 4237.418722 2934.61312 3934.344787 2568.800838 2431.853448 3585.024567 2629.606276 2013.2358 3211.642722 2177.171926 1691.799471 4317.808387 2678.561402 3068.459725 2482.990336 2458.548024 2777.80895 3047.418137 2425.973792 2920.351038 3219.14265 2705.674369 2846.23636 7990.803155 2424.808016 1909.986823 2461.836694 2028.955455 2399.401321 1698.415778 2070.702501 2590.064245 1930.728652 2103.917846 3316.738963 1767.06717 3793.899644 2822.061039 2448.930216 2720.640112 2673.722331 1525.133441 1809.367529 3887.243535 2071.715326 2227.108576 2420.526772 2311.171329 2614.212343 2172.308395 2040.585231 2170.151952 2289.231355 2269.891224 2651.33515 2235.106636 2931.561168 2380.381192 2259.222501 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1353.131597 1554.023926 1250.73906 935.8176089 1600.96286 1778.756966 2120.448025 341.5578102 729.0390545 1564.81105 498.5113885 1453.196367 412.2346394 517.8674249 620.7854803 1352.622808 609.8752183 1409.409587 1231.85012 262.4029724 1226.867376 656.3959978 576.6786663 1015.66298 1592.281913 1347.38342 351.1469623 1290.652287 401.8983985 1459.970588 302.898012 428.5091365 209.4028402 1283.755297 481.4370102 442.7799325 388.0548478 1286.579851 329.954492 1250.379747 1538.37563 514.8137927 994.6448361 1071.224397 442.7698141 1520.045792 1404.714315 450.7757643 84.76517451 1593.657766 1337.32975 584.2843386 1368.555436 507.8691607 290.1027671 757.5135397 187.3120588 1290.052985 476.8419582 587.3159791 768.7852762 498.6196627 1474.45728 508.4061604 368.9413957 1268.186704 579.0070281 1456.349656 1098.975701 917.827166 538.4730623 344.1261761 650.2529962 600.3580555 1338.49355 1145.604941 663.5299688 1611.870173 518.4468119 1506.677602 701.648994 1794.073039 539.1904332 653.013866 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1529.174978 3234.186921 3074.7476 1804.154917 2963.301219 5099.779409 3303.996543 2744.432233 2209.311312 2403.356542 3082.323052 3315.025805 2795.465102 1447.155433 2623.150607 936.3283351 2.86_294.2784m/z 3097.714465 2960.162741 3349.228659 3009.782472 3737.013283 4688.817799 3928.800307 5927.634697 3157.581258 3890.195436 2855.967769 4488.528614 6460.310481 2034.469309 3924.776734 2684.497743 2175.11259 2221.629376 4035.639991 2821.015089 3884.449112 2350.843128 1846.892235 4065.005309 2371.427066 2134.041925 2800.09005 178.2966464 2064.293336 230.3787432 6908.878173 1944.039522 1641.633305 1830.486147 3724.780104 2121.153656 2805.745792 1785.947819 2504.189908 2334.842067 3078.34455 2394.69822 2574.457195 158.6338204 2522.509437 3492.181993 154.2094031 2068.740623 2155.019641 2021.148518 2236.808687 1312.81312 2608.36987 2061.105374 1540.323774 3679.284712 1929.191 1716.812039 2749.865504 1887.807926 3049.053433 1880.389896 2241.502771 2643.861673 2178.008427 2050.288978 1836.700086 2770.456785 2544.588375 2454.215441 2187.206779 2455.088324 1812.510323 2209.691846 2281.971715 2850.831975 2762.774614 1926.818457 2569.995987 2579.964501 2270.385598 2344.667024 6130.030036 2596.303567 3071.025921 2338.37987 2579.966539 2540.811992 2835.069941 3085.123205 1807.962054 2240.865438 1468.934706 2.86_684.5500m/z 33096.61037 32554.34666 38824.17743 34480.06114 33254.01261 31249.70656 27573.2572 41235.12245 25624.18902 27884.13865 21730.20697 42116.1516 61173.97477 29875.77937 32054.90089 36047.67623 18875.19245 21273.78159 46503.52627 37162.12709 28379.89961 30509.50304 23525.29106 34694.10895 38868.81779 16685.02045 22030.1378 1580.331059 31645.77817 1541.743459 66806.65804 25407.42684 15614.18704 30265.1237 35080.77839 19796.66857 20528.94179 27405.20319 29661.70101 20680.27444 29498.30071 24123.27719 19795.68148 1330.725271 37002.66924 31520.77531 1354.060249 30724.47679 21704.91909 18197.48669 40547.84406 13542.90375 29241.2929 29077.17304 22959.18099 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34796.48411 27465.90493 28281.06718 28964.88165 31282.7679 37583.8229 31183.13932 32854.61304 28709.13536 23393.33638 30536.5021 33678.3616 25286.41591 22975.14519 33729.92844 51425.38334 70197.6753 34096.42653 48031.0604 65998.19565 58486.84524 76422.37791 55247.71835 57035.5381 88714.2775 26781.97659 42031.57785 23605.2502 29173.75095 30754.25812 21634.33467 25788.70251 28775.95467 50767.53063 26574.90783 20197.32955 47270.74425 37701.2363 55889.49021 29352.60139 41954.87221 44144.01388 50626.01041 38407.91754 31117.01871 27439.13474 35905.21468 29191.18502 2.90_265.2516m/z 3467.356943 3058.209567 3020.895597 2825.369074 2877.039566 3581.68998 3210.948247 3764.607287 2801.878683 3405.446398 3214.885263 2566.947881 3996.852062 2430.271952 2845.882487 3185.145011 2089.517274 1918.922149 2663.684705 2823.940131 2469.524543 2571.143667 2294.326855 2516.762149 2902.723633 1818.282786 2159.144273 1335.254214 2356.322461 1464.721994 3303.224864 2472.506865 1604.849395 2610.959201 2184.189298 1717.39305 1876.299253 2000.77758 2163.015652 1830.971422 2225.835571 2115.299298 1686.446732 1660.451184 2976.365599 2404.760348 1048.949329 2392.425958 1865.6381 2482.156222 2843.646535 1276.063096 1748.817991 2417.166398 2077.774398 2948.74244 2529.096638 1405.325043 1768.348067 1987.022584 2121.902184 2701.019589 1757.618052 1843.463343 2045.803134 1682.229423 1934.986191 2035.661584 1884.390415 2800.387318 1792.861881 2764.071272 1876.247922 2139.584678 1896.252292 1929.983065 2250.549441 1678.268459 2751.673557 2928.926065 1852.540194 2938.720515 3472.668882 2952.481712 2416.089375 2471.934952 2349.86172 1919.197239 2706.714 2093.872027 2568.940777 2554.382778 2179.047277 2.93_492.7302m/z 88.62506758 98.42591069 237.5058824 179.7814026 413.7723445 238.2161617 45.75343709 94.71621681 120.0022284 88.8103062 36.13838569 35.51029419 63.15328168 70.07844744 330.7847745 64.12616192 72.47713612 78.3354357 134.2208129 278.3696775 263.8773641 219.331138 147.3815511 129.720186 231.6746093 39.17517414 65.78429994 106.7063992 316.9641176 85.76634745 269.0852782 321.7969278 99.02046128 38.56317691 112.3172848 187.5522811 36.9021811 72.83091227 121.0605079 99.88013861 24.01998659 79.44079967 597.617699 635.4659625 637.5436856 483.062369 200.1752015 747.0471741 474.0679196 297.9913278 381.187619 513.9635398 231.2356432 67.15150411 52.96467005 66.49461746 28.51914509 74.36934891 33.60685671 125.6193202 40.51694237 164.7713891 96.10074245 102.1372168 191.151569 154.4958491 164.0264356 2.93_460.3969m/z 2735.098427 1954.990834 1521.06033 2047.478354 1890.504871 1905.815198 2051.503159 1771.083762 2168.221015 3154.183619 2351.107929 822.9458402 1060.804296 1227.107021 984.5467455 1659.323943 851.251421 1091.968456 930.8917027 1364.083542 1120.847465 900.0843079 704.4876937 675.8354064 1196.649702 1387.293898 774.6215187 1287.348389 1260.020717 1924.072593 921.7033866 1060.792098 693.110421 1125.091254 584.1619356 875.5688725 539.9840612 1299.406908 779.1133771 552.2988344 652.6661488 1394.223501 440.1929628 1788.451198 1403.794774 772.8218527 1004.599008 866.5002357 835.8459358 1347.87139 1528.887038 463.9368654 316.416985 1205.156898 593.7198369 1223.862211 876.833527 911.678244 515.0087843 1066.86601 774.8622373 977.9870396 414.5888437 912.6977787 1236.856263 741.2369845 1008.204299 962.4111773 721.6547317 1369.431847 737.7362562 1114.840785 1975.901814 733.4171381 1002.27656 507.2650781 1356.631337 1095.261711 1451.011969 1323.394875 1045.806183 1524.873969 1488.904375 1786.628206 1351.655064 1379.239092 1253.422449 1053.938524 1281.297007 829.4847712 1264.848516 1360.262983 1113.048622 2.93_556.4404m/z 11973.20513 9112.754701 11765.76989 13764.2818 13380.18685 11282.47871 9302.40489 11569.1053 8843.991828 11906.09525 8281.0255 6175.283052 12810.96959 7400.595185 7327.25461 10634.276 6917.903221 6353.578539 9964.93457 8481.812729 9029.426373 5883.133423 6585.885463 6154.602721 9526.540945 6843.756267 7081.373685 7217.680136 8841.314377 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2015.774064 1325.484178 2842.368122 1660.167261 1574.911355 2975.812229 1674.542016 2526.385269 2420.533177 1673.404322 1374.927485 2001.587295 1827.750646 2203.40425 1654.729417 2835.55416 2222.701423 1899.358703 1891.988676 2924.116421 1871.804621 2175.037775 2169.482483 2323.656234 3061.4549 3002.518307 2130.301601 2848.941866 2762.304051 1597.817034 3096.079035 2522.301156 2256.239075 3058.98973 3342.162668 3007.345115 2657.421145 3534.649317 2522.302013 2938.660733 2917.453605 2306.437811 1917.135734 2214.44913 1439.855501 11.26_855.3089m/z 3760.752977 2773.532701 3601.74034 4040.017781 3400.181041 4057.589197 3695.531692 3503.385998 3505.658943 4774.718208 2785.415485 3079.53626 4715.079745 2917.602227 3219.130827 3288.135304 2617.240888 2511.649319 3928.204166 3040.007739 3935.136063 2807.363062 2688.000855 2887.156994 4101.920084 3229.888054 2733.700258 4369.022043 3189.045453 4389.391015 9190.773585 2585.53733 2256.742485 3241.698193 2546.004545 2867.941338 3204.968257 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2128006.85 1938840.991 1856612.533 2071043.447 1833163.678 2310946.24 1629054.771 2695282.592 3087108.869 1697177.734 1609453.31 1654595.267 1863133.015 1598125.933 2726241.308 2257463.914 1891547.933 2476996.534 2523021.9 2415134.611 2957212.443 2239259.013 2094861.286 1791378.186 2294289.26 2138288.445 1492448.876 2322538.202 1421615.715 15.42_1589.1542m/z 40231.11399 51584.06375 43300.15467 96790.74849 82918.46268 87623.69414 73561.46224 62473.96518 92782.54246 92526.38485 76925.02021 60348.20357 111869.0742 53709.38739 59856.22482 79571.96591 58028.27685 46830.07955 82563.86887 70066.85714 102926.1632 56998.40869 29943.66115 51291.08719 76501.5183 55929.64273 58303.89123 87086.38552 37700.5587 90378.40792 309190.6646 41252.30266 55753.44357 50570.77168 36248.34484 52011.33142 58147.33608 42733.42571 69260.38901 63257.67258 57403.83173 49256.98631 58276.89828 84543.94531 63946.61452 75403.622 80712.98973 40071.98288 51196.64834 36199.93653 64538.84018 61757.51553 41382.55897 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6423.387793 5201.630327 5620.323096 5104.353566 6611.24452 5608.605009 8002.509519 7780.42517 6768.078013 5312.853652 7363.927014 4527.9197 5415.897451 7921.616666 6670.884314 5352.600992 7021.15619 7651.286769 6209.973795 8276.579267 7970.38191 6593.216382 7071.703692 6636.617899 6174.473316 3743.410356 6852.860879 4546.905681 23.25_587.5732m/z 1670.961843 985.8136683 1033.006136 322.0695129 1310.611878 1309.716934 1499.480433 1351.666194 1021.429051 1317.643835 1249.201097 844.0217747 1542.083438 920.6814149 932.361443 932.8790556 648.4917767 964.1473686 699.0462647 716.7488091 1209.280141 812.9062549 1182.260964 872.3491148 861.8439185 862.5794987 652.0788292 953.0916065 1325.301876 684.1777134 2375.233764 519.405455 472.152782 688.5865244 348.6516365 1041.658488 761.0221444 839.0418894 419.9192371 797.1022855 1216.105095 845.3483649 629.0735705 1404.012111 1059.286082 1154.960062 752.1282154 598.5054525 948.9703062 933.7642374 922.532544 696.3605605 423.5401629 1099.90411 1024.725752 1120.905969 870.122217 679.7390931 909.6894926 825.2019973 725.6485327 894.0526594 873.7481549 900.260613 742.7699796 579.9536189 947.8942506 1171.514607 412.4101009 638.1793012 904.9130738 959.7666938 530.5218691 728.1622986 963.4523743 652.4507346 1153.284875 773.2001398 959.1354679 883.8378096 843.7167308 1396.852808 1171.806585 1345.740449 751.2327947 1185.541841 859.3928358 980.329425 1009.42329 673.4753176 499.8696114 1272.107732 836.111631 23.25_1495.5809m/z 5507.140829 3901.006569 5783.94244 6112.911984 5996.629602 7832.800923 5128.326002 4910.970982 5531.586817 7783.064392 3428.243863 4535.589737 5369.947596 2406.151525 6441.2226 5457.117907 3478.460533 4098.58789 7305.447424 6496.823144 6505.648471 2093.085171 3660.732633 3926.100214 4579.510837 4468.726273 3679.829668 5790.149171 3065.461929 6202.703109 11183.56922 3508.697201 4136.696997 3203.211308 1959.863405 4466.664209 3974.710546 2860.325449 4043.981782 5103.045329 4882.646565 6262.936732 3140.784365 10182.62169 4416.600951 5170.844494 5628.510632 2628.240614 4757.910985 4012.272717 5541.187606 3536.900169 1509.91829 6282.980058 5097.454413 5038.898582 3208.366899 3203.760705 3586.01349 4716.615484 3715.436322 4069.550339 4709.388015 5522.290717 5110.843985 4670.161785 4825.673786 6120.970852 3400.873866 3813.703938 4554.159384 5252.16378 5802.001973 5917.764523 5051.322379 5916.671419 2675.467793 4496.010628 4009.618105 4140.939007 3661.008753 5035.00629 5887.476534 5091.210852 6986.829895 6369.299017 3953.879441 4687.238104 4189.712572 6672.665065 1909.430018 4186.455154 2859.493281 23.34_1379.4904m/z 9953.96622 6848.453868 9374.903627 8982.888458 8447.739691 8480.49104 8202.185877 6816.405905 7385.524872 10707.75145 7145.788708 5762.823752 10109.57244 7877.214837 7482.433279 8574.457187 5243.219477 6236.05789 8898.753121 7922.231448 6695.572387 6740.71525 7435.016063 6543.296607 6685.911548 6918.962236 5432.185468 9715.274895 6566.417197 8432.350315 13821.63828 5725.801219 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949.4300647 1682.754878 825.0445551 1291.864889 973.7211289 843.0487866 1342.413585 1983.092842 1119.7737 3960.93814 973.4577778 581.1876199 643.7234455 273.4703651 1021.868544 769.7446986 1452.860875 1076.908725 1212.322685 942.3963254 796.3741599 538.51627 938.1697907 1450.944336 1600.928935 1018.546625 1235.818373 1054.84424 912.7562028 871.3550436 756.1950979 497.4870589 1959.006584 1350.393345 1563.034784 975.5441844 770.1554624 771.0038374 1106.975295 823.2548012 717.4732891 851.7327228 756.935427 1057.110886 790.8081246 1688.98981 1160.637936 535.2409151 922.8517066 1135.398471 692.5603005 1502.100322 854.6923314 1417.855048 887.4616964 1040.951383 876.2984711 975.8731495 1233.509494 1231.888543 1983.608679 1377.613027 2058.67959 765.3258298 1663.055583 1404.316992 1290.005002 861.0997388 676.122203 1020.338834 1592.835967 768.6360811 23.34_281.2206m/z 1524.932511 1195.373052 1288.775918 1406.085083 1396.196738 1951.898921 1005.914628 1304.248979 1323.315836 1871.519664 1058.302754 717.7685158 1203.603452 1208.30863 1046.621969 991.5511191 522.3595429 998.5671045 1333.48254 1453.977001 1162.249339 569.1602051 1219.713199 1121.271382 1364.410166 923.9050367 763.4543243 1232.518705 1040.99975 1480.164155 2505.358435 657.1190343 654.5337858 984.3077358 328.5062735 855.5216076 846.3306849 890.5970699 963.3179159 896.6680385 760.8348237 1117.553185 732.5098666 2013.30349 925.0310142 877.0319176 1569.581462 853.0560354 1117.208208 911.5726757 968.6573104 792.5878922 322.7601203 1532.108616 948.5072279 800.2650735 600.1971079 638.7758058 807.5350172 1328.104782 587.3963132 730.8324591 1041.737791 1077.309271 1013.841052 998.4740918 1371.050834 1247.141128 889.8142933 1043.773462 964.2823318 1118.540757 934.0769031 1357.116136 833.7408405 997.0701914 613.6457943 1061.124577 1085.031349 1169.488755 815.4133823 1328.716226 1336.096312 1059.527661 1265.753376 1513.039908 804.2205987 892.8724735 1090.354217 1311.585776 559.7052324 1309.166403 685.1333271 23.39_1377.1763m/z 13181.0952 16976.7177 15128.89144 15141.33605 15859.83176 11656.97194 13564.68414 15828.40125 18115.13141 26539.03971 11251.29804 363.7550727 637.3072974 156.1513799 879.2981868 553.2834782 272.197593 666.3908327 194.3291058 848.6313217 253.2959516 31.88952718 490.6326048 142.1158891 1049.054705 403.8443849 37.48794281 106.2373442 237.4830833 378.8747383 521.0910483 340.1693739 97.23224797 606.7194257 448.7443492 193.9836426 251.1938271 336.6573712 700.1572908 455.6727636 687.3020871 226.4305626 306.4239206 672.7028776 496.76868 39.11631841 293.7152329 689.0679467 742.2363559 491.3836034 169.4587762 1013.804275 598.3576203 396.3410884 813.7155301 348.1601296 45.72357868 568.4720905 225.966335 860.4313718 208.3496781 642.6210205 630.4545152 346.611283 450.3537726 65.75639737 70.08165221 8.28050121 63.23756223 124.2085507 403.6943225 33.6669255 562.9018125 280.4211905 667.7578309 139.5065046 580.8232698 66.61007543 901.4329446 264.5589752 217.3315649 715.4801581 23.39_346.2754m/z 1820.691081 1144.508466 1224.634358 1640.921855 1346.848618 1559.80526 1310.947733 1296.003034 1268.833809 1715.768625 999.5177759 1047.336609 1524.84373 1198.523115 1418.62184 1377.174201 834.5340219 937.1613246 1278.534876 1269.014662 1358.238403 1008.804345 1087.918883 1088.652098 1138.044361 1061.823614 766.4068929 1482.387212 1089.513518 1416.22842 2285.490298 825.1714403 742.7227919 956.9194449 660.2843731 999.0596579 871.3649079 1089.143958 967.2462906 972.2054609 924.571868 1117.204548 791.5065779 1880.094019 1232.631091 1186.410376 1282.401782 1011.43447 923.6367541 803.9963347 1425.500936 752.1617072 619.0059582 1401.477287 1100.319485 1216.004775 1001.83097 726.0291945 883.7365451 979.3227489 934.3803838 1088.468441 994.4443442 1249.645106 990.6534725 872.1710651 1211.713574 1164.620494 806.5085421 1234.564338 958.2759216 1254.544988 1595.044653 1068.796135 834.9200363 1009.3387 789.1232749 953.4230671 1357.589034 1203.271623 1037.670225 1379.105596 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