flow_filelinking.yaml0000644000000000000000000001243715002223436013766 0ustar rootroot- parameter: input_spectra target: input_spectra/EK_Q_07.mzML - parameter: input_libraries target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf - parameter: input_libraries target: input_libraries/MSNLIB-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/BILELIB19.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf - parameter: input_libraries target: input_libraries/GNPS-IOBA-NHC.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf - parameter: input_libraries target: input_libraries/WINE-DB-ORBITRAP.mgf - parameter: input_libraries target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf - parameter: input_libraries target: input_libraries/MIADB.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-MSMLS.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-MISC.mgf - parameter: input_libraries target: input_libraries/CMMC-FOOD-BIOMARKERS.mgf - parameter: input_libraries target: input_libraries/BMDMS-NP.mgf - parameter: input_libraries target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf - parameter: input_libraries target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf - parameter: input_libraries target: input_libraries/AASDB.mgf - parameter: input_libraries target: input_libraries/SUMNER.mgf - parameter: input_libraries target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf - parameter: input_libraries target: input_libraries/CASMI.mgf - parameter: input_libraries target: input_libraries/GNPS-N-ACYL-LIPIDS-MASSQL.mgf - parameter: input_libraries target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf - parameter: input_libraries target: input_libraries/XANTHONES-DB.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf - parameter: input_libraries target: input_libraries/PSU-MSMLS.mgf - parameter: input_libraries target: input_libraries/PHENOLICSDB.mgf - parameter: input_libraries target: input_libraries/IQAMDB.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf - parameter: input_libraries target: input_libraries/LDB_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/LDB_POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf - parameter: input_libraries target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/WINE-DB-QTOF.mgf - parameter: input_libraries target: input_libraries/ELIXDB-LICHEN-DATABASE.mgf - parameter: input_libraries target: input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf - parameter: input_libraries target: input_libraries/MMV_POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf - parameter: input_libraries target: input_libraries/MASSBANKEU.mgf - parameter: input_libraries target: input_libraries/HMDB.mgf - parameter: input_libraries target: input_libraries/NEO-MSMS.mgf - parameter: input_libraries target: input_libraries/WFSR-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-LIBRARY.mgf - parameter: input_libraries target: input_libraries/MONA.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-FAULKNERLEGACY.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/UM-NPDC.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf - parameter: input_libraries target: input_libraries/GNPS-EMBL-MCF.mgf - parameter: input_libraries target: input_libraries/RESPECT.mgf - parameter: input_libraries target: input_libraries/ECRFS_DB.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIST14-MATCHES.mgf - parameter: input_libraries target: input_libraries/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf - parameter: input_libraries target: input_libraries/MMV_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf - parameter: input_libraries target: input_libraries/MCE-DRUG.mgf - parameter: input_libraries target: input_libraries/GNPS-SCIEX-LIBRARY.mgf - parameter: input_libraries target: input_libraries/MSNLIB-POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf - parameter: input_libraries target: input_libraries/LEAFBOT.mgf - parameter: input_libraries target: input_libraries/MASSBANK.mgf - parameter: input_libraries target: input_libraries/BERKELEY-LAB.mgf input_libraries/0000755000000000000000000000000015002223436012744 5ustar rootrootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000015002223436040134 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootrootinput_libraries/MSNLIB-NEGATIVE.mgf0000777000000000000000000000000015002223436032116 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MSNLIB-NEGATIVE.mgfustar rootrootinput_libraries/BILELIB19.mgf0000777000000000000000000000000015002223436030176 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000015002223436042130 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf0000777000000000000000000000000015002223436034750 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgfustar rootrootinput_libraries/GNPS-IOBA-NHC.mgf0000777000000000000000000000000015002223436031320 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootrootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000015002223436036746 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootrootinput_libraries/WINE-DB-ORBITRAP.mgf0000777000000000000000000000000015002223436032260 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/WINE-DB-ORBITRAP.mgfustar rootrootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000015002223436033740 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar rootrootinput_libraries/MIADB.mgf0000777000000000000000000000000015002223436027176 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000000000000000000015002223436040200 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootrootinput_libraries/GNPS-MSMLS.mgf0000777000000000000000000000000015002223436030646 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000015002223436033676 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinput_libraries/CMMC-FOOD-BIOMARKERS.mgf0000777000000000000000000000000015002223436033346 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-FOOD-BIOMARKERS.mgfustar rootrootinput_libraries/BMDMS-NP.mgf0000777000000000000000000000000015002223436030100 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000015002223436034172 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinput_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000000000000000000015002223436034550 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootrootinput_libraries/AASDB.mgf0000777000000000000000000000000015002223436027172 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rootrootinput_libraries/GNPS-EMBL-MCF.mgf0000777000000000000000000000000015002223436031324 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgfustar rootrootinput_libraries/RESPECT.mgf0000777000000000000000000000000015002223436027760 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootrootinput_libraries/ECRFS_DB.mgf0000777000000000000000000000000015002223436030164 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECRFS_DB.mgfustar rootrootinput_libraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000000000000000000015002223436033430 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-NIST14-MATCHES.mgf0000777000000000000000000000000015002223436033070 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootrootinput_libraries/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf0000777000000000000000000000000015002223436035742 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0ustar rootroot 
flowchart TB
    subgraph " "
    v0["Channel.fromPath"]
    v1["Channel.fromPath"]
    v2["Channel.fromPath"]
    v6["inputSpectra"]
    v9["Channel.fromPath"]
    v25["Channel.of"]
    end
    v3([prepInputFiles])
    v4([filesummary])
    subgraph " "
    v5[" "]
    v30["network_graphml_singleton_ch"]
    v32[" "]
    v33[" "]
    v35[" "]
    v37[" "]
    end
    v7([falcon])
    v8([summarize_falcon])
    v10([librarySearchData])
    v12([librarymergeResults])
    v14([summaryLibrary])
    v17([librarygetGNPSAnnotations])
    v19([networkingGNPSPrepParams])
    v21([calculatePairs])
    v23([filterNetwork])
    v24([enrichNetworkEdges])
    v26([createMetadataFile])
    v27([calculateGroupings])
    v28([enrichClusterSummary])
    v29([createNetworkGraphML])
    v31([splitNetworkComponents])
    v34([createFeatureTable])
    v36([PrepareForModiFinder])
    v11(( ))
    v13(( ))
    v15(( ))
    v18(( ))
    v20(( ))
    v22(( ))
    v0 --> v3
    v0 --> v4
    v0 --> v26
    v1 --> v3
    v1 --> v26
    v2 --> v3
    v3 --> v4
    v3 --> v26
    v3 --> v7
    v4 --> v5
    v6 --> v7
    v7 --> v8
    v8 --> v27
    v8 --> v24
    v8 --> v10
    v8 --> v19
    v8 --> v21
    v8 --> v34
    v9 --> v10
    v9 --> v14
    v10 --> v11
    v11 --> v12
    v12 --> v13
    v14 --> v15
    v13 --> v17
    v15 --> v17
    v17 --> v18
    v19 --> v20
    v20 --> v21
    v21 --> v22
    v22 --> v23
    v23 --> v24
    v24 --> v28
    v24 --> v29
    v24 --> v36
    v25 --> v26
    v26 --> v27
    v27 --> v28
    v18 --> v28
    v28 --> v29
    v18 --> v29
    v29 --> v31
    v29 --> v30
    v31 --> v33
    v31 --> v32
    v34 --> v35
    v18 --> v36
    v36 --> v37
job_parameters.yaml0000644000000000000000000000232515002223436013434 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 01736916a59145289851237719ce8ce6 OMETAUSER: dev cal_all_pairs: gnps cluster_method: Falcon create_time: 2025-04-23 10:45:02 PDT-0700 description: Falcon_test [15] fragment_tolerance: '0.5' input_libraries: /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/input_libraries input_spectra: /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/input_spectra library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '6' library_topk: '1' massql_filter: None metadata_filename: NO_FILE metadata_per_file_grouping: 'No' min_cluster_size: '2' min_peak_intensity: '0.0' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '6' pm_tolerance: '2.0' precursor_filter: '1' publishdir: /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6 redu_metadata_integration: 'No' task: 01736916a59145289851237719ce8ce6 topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: '1' workflow_version: SERVER:2025.02.12;WORKFLOW:2025.04.11 workflowname: classical_networking_workflow job_report.html0000644000000000000000001402234215002224507012614 0ustar rootroot [loving_hodgkin] Nextflow Workflow Report

Nextflow workflow report

[loving_hodgkin]

Workflow execution completed successfully!
Run times
23-Apr-2025 17:45:06 - 23-Apr-2025 17:54:13 (duration: 9m 7s)
  153 succeeded  
  0 cached  
  0 ignored  
  0 failed  
Nextflow command
nextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_parameters.yaml -w /data/nf_data/server/nf_work/01736916a59145289851237719ce8ce6 -with-report /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/01736916a59145289851237719ce8ce6' -c /app/launchserver/nextflow_slurm.config
CPU-Hours
0.4
Launch directory
/data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6
Work directory
/data/nf_data/server/nf_work/01736916a59145289851237719ce8ce6
Project directory
/app/workflows_user/classical_networking_workflow
Script name
nf_workflow.nf
Script ID
8ab24ae592aaa93b1a3733d4ba1c4f06
Workflow session
b88eaa0e-1afb-4268-a090-728abcf37bad
Workflow profile
standard
Nextflow version
version 24.04.4, build 5917 (01-08-2024 07:05 UTC)

Resource Usage

These plots give an overview of the distribution of resource usage for each process.

CPU

Memory

Job Duration

I/O

Tasks

This table shows information about each task in the workflow. Use the search box on the right to filter rows for specific values. Clicking headers will sort the table by that value and scrolling side to side will reveal more columns.

(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000000000000107162215002224507013110 0ustar rootroot

Processes execution timeline

Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)

metadata_filename/0000755000000000000000000000000015002223436013171 5ustar rootrootnextflow_stdout.log0000644000000000000000000015037215002224507013534 0ustar rootroot N E X T F L O W ~ version 24.04.4 Launching `/app/workflows_user/classical_networking_workflow/nf_workflow.nf` [loving_hodgkin] DSL2 - revision: 8ab24ae592 WARN: java.net.ConnectException: Connection refused [- ] prepInputFiles - [- ] filesummary - [- ] prepInputFiles - [- ] filesummary - [- ] falcon - [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [- ] summaryLibrary - [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] prepInputFiles - [- ] filesummary - [- ] falcon - [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [- ] summaryLibrary - [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (1) [- ] prepInputFiles | 0 of 1 [- ] filesummary - [- ] falcon - [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [9f/c6b6c9] summaryLibrary (3) | 0 of 55 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (9) [db/69b431] prepInputFiles (1) | 0 of 1 [- ] filesummary - [- ] falcon - [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [82/689adf] summaryLibrary (4) | 0 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile - [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (14) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [- ] filesummary | 0 of 1 [- ] falcon | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [5e/374884] summaryLibrary (12) | 8 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [- ] createMetadataFile | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (20) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 0 of 1 [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [fa/4f82ef] summaryLibrary (15) | 8 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (20) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 0 of 1 [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [fa/4f82ef] summaryLibrary (15) | 8 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 0 of 1 [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (27) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [5f/2b403d] summaryLibrary (23) | 15 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (28) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [57/73b90d] summaryLibrary (24) | 19 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (35) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [95/0a73a7] summaryLibrary (30) | 23 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (37) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [92/3a1093] summaryLibrary (33) | 31 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (43) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [a6/7ff522] summaryLibrary (40) | 31 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (45) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [f3/c05047] summaryLibrary (41) | 39 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (51) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [df/e7d6b7] summaryLibrary (47) | 39 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (55) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [7f/947e7f] summaryLibrary (51) | 47 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (59) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [23/7e0bc8] summaryLibrary (56) | 47 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (63) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [fd/2302d6] summaryLibrary (60) | 54 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (66) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [e5/586f45] summaryLibrary (63) | 54 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (71) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [13/967ed6] summaryLibrary (67) | 62 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (72) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [de/be8eac] summaryLibrary (68) | 62 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (72) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [de/be8eac] summaryLibrary (68) | 67 of 68 [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (72) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 0 of 1 [- ] summarize_falcon - [- ] librarySearchData - [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - executor > slurm (72) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [- ] summarize_falcon | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (73) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 0 of 1 [- ] librarySearchData - [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings - [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable - [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (74) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [- ] librarySearchData - [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [- ] networkingGNPSPrepParams - [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [- ] calculateGroupings | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [- ] createFeatureTable | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (83) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [4c/aa164b] librarySearchData (6) | 0 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (97) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [93/b06d36] librarySearchData (21) | 0 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (113) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [be/7850d4] librarySearchData (38) | 0 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (127) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [00/ac6db1] librarySearchData (51) | 0 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (140) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [51/95bfd4] librarySearchData (64) | 0 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (144) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [30/500a5e] librarySearchData (68) | 0 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 0 of 1 [- ] calculatePairs - [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 0 of 1 [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 0 of 1 [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (145) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [c4/6465ba] librarySearchData (13) | 4 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (145) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [93/b06d36] librarySearchData (21) | 12 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (145) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [15/2d854a] librarySearchData (26) | 19 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (145) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [28/a9431e] librarySearchData (35) | 25 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (145) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [3b/1ddb43] librarySearchData (43) | 32 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (145) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [00/ac6db1] librarySearchData (51) | 42 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (145) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [3f/19e8b3] librarySearchData (54) | 47 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (145) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [c7/f82cd4] librarySearchData (65) | 54 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 0 of 1 [- ] filterNetwork - [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (146) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [30/500a5e] librarySearchData (68) | 57 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 0 of 1 [- ] enrichNetworkEdges - [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (147) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [fa/232fea] librarySearchData (61) | 59 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 0 of 1 [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (147) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [f3/4788a0] librarySearchData (7) | 61 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (147) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [8d/129333] librarySearchData (67) | 62 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (147) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [18/b6e081] librarySearchData (4) | 63 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (147) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [47/5be523] librarySearchData (25) | 64 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (147) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [be/7850d4] librarySearchData (38) | 65 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (147) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [51/95bfd4] librarySearchData (64) | 66 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (147) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [f0/ed6a51] librarySearchData (47) | 67 of 68 [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - executor > slurm (147) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [44/fd1cbc] librarySearchData (48) | 68 of 68 ✔ [- ] librarymergeResults - [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (148) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [44/fd1cbc] librarySearchData (48) | 68 of 68 ✔ [0a/6a7cc3] librarymergeResults | 0 of 1 [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [- ] librarygetGNPSAnnotations - [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (149) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [44/fd1cbc] librarySearchData (48) | 68 of 68 ✔ [0a/6a7cc3] librarymergeResults | 1 of 1 ✔ [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [b6/f00dfc] librarygetGNPSAnnotations (1) | 0 of 1 [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [- ] enrichClusterSummary - [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder - WARN: java.net.ConnectException: Connection refused executor > slurm (150) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [44/fd1cbc] librarySearchData (48) | 68 of 68 ✔ [0a/6a7cc3] librarymergeResults | 1 of 1 ✔ [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [b6/f00dfc] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [61/fd9736] enrichClusterSummary (1) | 0 of 1 [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [- ] PrepareForModiFinder | 0 of 1 WARN: java.net.ConnectException: Connection refused executor > slurm (151) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [44/fd1cbc] librarySearchData (48) | 68 of 68 ✔ [0a/6a7cc3] librarymergeResults | 1 of 1 ✔ [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [b6/f00dfc] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [61/fd9736] enrichClusterSummary (1) | 0 of 1 [- ] createNetworkGraphML - [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [80/882cc0] PrepareForModiFinder (1) | 0 of 1 WARN: java.net.ConnectException: Connection refused executor > slurm (152) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [44/fd1cbc] librarySearchData (48) | 68 of 68 ✔ [0a/6a7cc3] librarymergeResults | 1 of 1 ✔ [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [b6/f00dfc] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [61/fd9736] enrichClusterSummary (1) | 1 of 1 ✔ [56/70c205] createNetworkGraphML (1) | 0 of 1 [- ] splitNetworkComponents - [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [80/882cc0] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (153) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [44/fd1cbc] librarySearchData (48) | 68 of 68 ✔ [0a/6a7cc3] librarymergeResults | 1 of 1 ✔ [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [b6/f00dfc] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [61/fd9736] enrichClusterSummary (1) | 1 of 1 ✔ [56/70c205] createNetworkGraphML (1) | 1 of 1 ✔ [ae/330e41] splitNetworkComponents (1) | 0 of 1 [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [80/882cc0] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (153) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [44/fd1cbc] librarySearchData (48) | 68 of 68 ✔ [0a/6a7cc3] librarymergeResults | 1 of 1 ✔ [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [b6/f00dfc] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [61/fd9736] enrichClusterSummary (1) | 1 of 1 ✔ [56/70c205] createNetworkGraphML (1) | 1 of 1 ✔ [ae/330e41] splitNetworkComponents (1) | 1 of 1 ✔ [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [80/882cc0] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused executor > slurm (153) [db/69b431] prepInputFiles (1) | 1 of 1 ✔ [66/8de9c1] filesummary (1) | 1 of 1 ✔ [d1/b62205] falcon (1) | 1 of 1 ✔ [92/c278c7] summarize_falcon (1) | 1 of 1 ✔ [44/fd1cbc] librarySearchData (48) | 68 of 68 ✔ [0a/6a7cc3] librarymergeResults | 1 of 1 ✔ [5c/da048c] summaryLibrary (64) | 68 of 68 ✔ [b6/f00dfc] librarygetGNPSAnnotations (1) | 1 of 1 ✔ [38/049d09] networkingGNPSPrepParams (1) | 1 of 1 ✔ [a4/5e8592] calculatePairs (1) | 1 of 1 ✔ [7b/300152] filterNetwork (1) | 1 of 1 ✔ [c9/f86e4f] enrichNetworkEdges (1) | 1 of 1 ✔ [4c/b817ad] createMetadataFile (1) | 1 of 1 ✔ [ff/1a9232] calculateGroupings (1) | 1 of 1 ✔ [61/fd9736] enrichClusterSummary (1) | 1 of 1 ✔ [56/70c205] createNetworkGraphML (1) | 1 of 1 ✔ [ae/330e41] splitNetworkComponents (1) | 1 of 1 ✔ [e1/74e75c] createFeatureTable (1) | 1 of 1 ✔ [80/882cc0] PrepareForModiFinder (1) | 1 of 1 ✔ WARN: java.net.ConnectException: Connection refused Completed at: 23-Apr-2025 17:54:15 Duration : 9m 8s CPU hours : 0.4 Succeeded : 153 nf_cmd.sh0000644000000000000000000000116315002223436011334 0ustar rootrootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_parameters.yaml -w /data/nf_data/server/nf_work/01736916a59145289851237719ce8ce6 -with-report /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_dag.html -with-weblog http://localhost:4000/nf_weblog/01736916a59145289851237719ce8ce6 -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000015002224466011600 5ustar rootrootnf_output/MMV_NEGATIVE.mgf.tsv0000644000000000000000000000000115002223514015007 0ustar rootroot nf_output/DMIM-DRUG-METABOLITE-LIBRARY.mgf.tsv0000644000000000000000000000000115002223475017106 0ustar rootroot nf_output/BILELIB19.mgf.tsv0000644000000000000000000000000115002223451014302 0ustar rootroot nf_output/summaryresult.tsv0000644000000000000000000000000115002223456015257 0ustar rootroot nf_output/GNPS-NIH-CLINICALCOLLECTION1.mgf.tsv0000644000000000000000000000000115002223502017057 0ustar rootroot nf_output/PNNL-LIPIDS-NEGATIVE.mgf.tsv0000644000000000000000000000000115002223514016017 0ustar rootroot nf_output/UM-NPDC.mgf.tsv0000644000000000000000000000000115002223507014133 0ustar rootroot nf_output/MONA.mgf.tsv0000644000000000000000000000000115002223514013620 0ustar rootroot nf_output/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf.tsv0000644000000000000000000000000115002223470022142 0ustar rootroot nf_output/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf.tsv0000644000000000000000000000000115002223507020245 0ustar rootroot nf_output/PHENOLICSDB.mgf.tsv0000644000000000000000000000000115002223470014621 0ustar rootroot nf_output/3-HYDROXY-ACYL-AMIDES-LIBRARY.mgf.tsv0000644000000000000000000000000115002223514017164 0ustar rootroot nf_output/BMDMS-NP.mgf.tsv0000644000000000000000000000000115002223463014246 0ustar rootroot nf_output/clustering/0000755000000000000000000000000015002223735013755 5ustar rootrootnf_output/clustering/featuretable_reformatted_precursorintensity.csv0000644000000000000000000000437715002223735025617 0ustar rootrootrow ID,row m/z,row retention time,EK_Q_07.mzML Peak area 0,368.6925760904949,38.410080666666666,0 1,438.7643025716147,34.252874999999996,0 2,441.2486877441408,35.4400265,0 3,454.248168945313,32.684377,0 4,465.7129414876301,30.599319666666663,0 5,468.25062561035145,28.016469999999998,0 6,475.7901916503905,55.57836,0 7,476.748748779297,31.6539265,0 8,488.285797119141,37.869275,0 9,492.25352986653655,52.01175466666667,0 10,492.254109700521,58.68239400000001,0 11,500.2506103515625,43.00540975,0 12,500.3033294677735,55.2913295,0 13,505.25920104980503,31.466806499999997,0 14,511.2702418736052,63.10529471428572,0 15,521.306747558594,34.458748,0 16,531.8316345214845,37.952548,0 17,531.8323669433595,37.9522615,0 18,532.7931111653647,66.45028999999998,0 19,534.345886230469,52.443804,0 20,543.2969360351565,39.576131000000004,0 21,543.3128356933595,22.4803035,0 22,566.793426513672,21.5116555,0 23,572.3436126708987,56.45214075,0 24,579.8310953776044,65.43461266666667,0 25,590.3201599121095,60.780529,0 26,608.3601379394535,65.300216,0 27,620.8733520507815,39.7591535,0 28,631.3197224934896,57.13854666666666,0 29,639.3140665690106,56.35359666666667,0 30,657.8082580566405,52.662573,0 31,663.8521423339845,60.2830385,0 32,667.177185058594,19.256324499999998,0 33,671.31982421875,77.84335100000001,0 34,704.4034729003905,79.3864765,0 35,708.901306152344,47.757220000000004,0 36,710.3617248535155,68.3743925,0 37,717.3924865722655,53.5584815,0 38,726.9277343750005,46.3080895,0 39,727.420120239258,49.28317075,0 40,733.3814086914065,23.2807735,0 41,770.3940734863285,52.525575,0 42,774.356658935547,43.6737325,0 43,782.4154663085935,49.80752,0 44,787.4253946940104,51.41109133333333,0 45,828.394805908203,61.856396,0 46,878.4401448567713,62.729564333333336,0 47,944.511047363281,89.528835,0 48,978.018,70.94393249999999,0 49,414.24997965494777,41.157561166666675,0 50,489.256866455078,23.2612055,0 51,503.5770111083985,19.3439985,0 52,511.94963073730503,55.385507000000004,0 53,529.628723144531,47.1283485,0 54,551.637634277344,60.9777135,0 55,579.0125,76.97076200000001,0 56,640.6697278320314,83.79528400000001,0 57,652.34825,70.500383,0 58,680.426300048828,97.630237,0 59,725.3554890950523,59.40974033333333,0 60,804.06755,64.9799555,0 61,1048.83410644531,92.2514175,0 62,304.9297790527345,18.103404,0 nf_output/clustering/clustersummary.tsv0000644000000000000000000000500715002223730017607 0ustar rootrootnumber of spectra parent mass RTMean precursor charge cluster index 3 368.6925760904949 38.410080666666666 2.0 1 3 438.7643025716147 34.252874999999996 2.0 2 4 441.2486877441408 35.4400265 2.0 3 2 454.248168945313 32.684377 2.0 4 3 465.7129414876301 30.599319666666663 2.0 5 2 468.25062561035145 28.016469999999998 2.0 6 2 475.7901916503905 55.57836 2.0 7 2 476.748748779297 31.6539265 2.0 8 2 488.285797119141 37.869275 2.0 9 9 492.25352986653655 52.01175466666667 2.0 10 3 492.254109700521 58.68239400000001 2.0 11 4 500.2506103515625 43.00540975 2.0 12 2 500.3033294677735 55.2913295 2.0 13 2 505.25920104980503 31.466806499999997 2.0 14 7 511.2702418736052 63.10529471428572 2.0 15 2 521.306747558594 34.458748 2.0 16 2 531.8316345214845 37.952548 2.0 17 2 531.8323669433595 37.9522615 2.0 18 9 532.7931111653647 66.45028999999998 2.0 19 2 534.345886230469 52.443804 2.0 20 2 543.2969360351565 39.576131000000004 2.0 21 2 543.3128356933595 22.4803035 2.0 22 2 566.793426513672 21.5116555 2.0 23 4 572.3436126708987 56.45214075 2.0 24 3 579.8310953776044 65.43461266666667 2.0 25 2 590.3201599121095 60.780529 2.0 26 2 608.3601379394535 65.300216 2.0 27 2 620.8733520507815 39.7591535 2.0 28 3 631.3197224934896 57.13854666666666 2.0 29 3 639.3140665690106 56.35359666666667 2.0 30 2 657.8082580566405 52.662573 2.0 31 2 663.8521423339845 60.2830385 2.0 32 2 667.177185058594 19.256324499999998 2.0 33 2 671.31982421875 77.84335100000001 2.0 34 2 704.4034729003905 79.3864765 2.0 35 2 708.901306152344 47.757220000000004 2.0 36 2 710.3617248535155 68.3743925 2.0 37 2 717.3924865722655 53.5584815 2.0 38 2 726.9277343750005 46.3080895 2.0 39 4 727.420120239258 49.28317075 2.0 40 2 733.3814086914065 23.2807735 2.0 41 2 770.3940734863285 52.525575 2.0 42 2 774.356658935547 43.6737325 2.0 43 2 782.4154663085935 49.80752 2.0 44 3 787.4253946940104 51.41109133333333 2.0 45 2 828.394805908203 61.856396 2.0 46 3 878.4401448567713 62.729564333333336 2.0 47 2 944.511047363281 89.528835 2.0 48 2 978.018 70.94393249999999 2.0 49 6 414.24997965494777 41.157561166666675 3.0 50 2 489.256866455078 23.2612055 3.0 51 2 503.5770111083985 19.3439985 3.0 52 2 511.94963073730503 55.385507000000004 3.0 53 2 529.628723144531 47.1283485 3.0 54 2 551.637634277344 60.9777135 3.0 55 2 579.0125 76.97076200000001 3.0 56 2 640.6697278320314 83.79528400000001 3.0 57 2 652.34825 70.500383 3.0 58 2 680.426300048828 97.630237 3.0 59 3 725.3554890950523 59.40974033333333 3.0 60 2 804.06755 64.9799555 3.0 61 2 1048.83410644531 92.2514175 3.0 62 2 304.9297790527345 18.103404 6.0 63 nf_output/clustering/specs_ms.mgf0000644000000000000000000030060515002223730016263 0ustar rootrootBEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6440 PEPMASS=368.692077636719 RTINSECONDS=37.535194 CHARGE=2+ SCANS=1 55.96744 199.2 61.51388 240.9 61.51709 258.7 70.06594 391.4 72.08157 383.2 72.52116 196.3 84.08147 266.2 86.09713 2926.9 93.07073 232.8 101.06072 263.5 103.05490 412.6 115.44060 194.9 119.98209 206.0 120.08128 22705.7 121.08448 1135.4 129.10287 363.3 130.06512 407.9 132.08119 945.6 147.09138 459.1 158.09238 831.3 159.09157 1808.1 162.52798 212.2 167.05597 806.0 170.06032 411.1 175.08710 8683.6 175.11928 3341.0 176.08983 483.6 181.08479 308.7 185.16476 294.9 187.08685 1404.0 195.10097 287.0 201.12318 949.6 222.45230 273.8 232.14125 311.2 271.17535 975.2 274.27194 219.4 281.04608 239.9 286.64441 1324.6 287.14618 405.9 288.16705 469.0 288.20361 21647.5 288.23456 290.5 288.24167 349.7 289.20706 1744.7 299.06039 491.4 302.11203 413.7 305.09824 389.4 306.16144 4361.1 307.16382 372.1 327.07718 788.1 334.15341 946.9 350.13074 246.9 350.87503 226.7 351.12534 812.3 368.11731 301.5 368.26816 3326.5 368.87347 327.0 369.13269 10229.3 369.17896 427.8 369.27490 1291.5 403.23041 10209.0 404.23157 1273.2 440.29852 242.1 589.31134 5342.2 590.31305 1406.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6099 PEPMASS=438.764129638672 RTINSECONDS=34.971285 CHARGE=2+ SCANS=2 61.52710 367.1 61.53016 293.1 65.14229 292.6 68.48305 366.7 69.87086 284.6 70.06577 563.5 72.08163 2521.9 84.08168 2227.2 86.09727 15547.2 101.07177 583.7 120.08138 31568.2 121.08462 1462.6 129.10294 5332.3 131.11884 528.1 145.26048 342.6 147.11346 524.5 153.08914 324.8 157.13441 542.2 161.00797 296.6 161.79855 304.2 185.16429 536.5 199.18083 1320.4 222.76054 661.1 225.12408 524.2 227.17554 418.2 229.15508 366.9 233.16554 28803.7 234.16753 1467.4 240.13481 7397.7 242.15067 4085.0 246.18195 5290.4 247.18298 338.5 251.46074 299.7 258.10864 1336.7 258.14432 2321.2 261.16055 7474.3 262.16312 422.9 305.07809 383.6 305.11337 675.4 348.15869 361.3 355.23392 1444.6 357.21494 2322.0 368.19199 1251.2 369.17947 696.8 371.19302 3121.9 375.22598 4800.6 439.84598 462.8 484.27588 630.2 485.27692 2715.0 486.25916 3789.1 499.28516 539.1 503.28506 2971.8 504.28580 511.9 517.29755 549.5 581.33185 422.5 598.35889 587.1 616.36865 12254.4 617.36975 1473.5 729.45300 2841.1 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6185 PEPMASS=441.247711181641 RTINSECONDS=35.61595 CHARGE=2+ SCANS=3 69.03510 408.3 70.06588 2657.3 70.66139 394.1 72.08161 6039.5 77.56717 490.8 86.09724 10598.7 93.08628 447.2 96.91155 427.5 120.08137 21715.9 120.08908 590.2 121.08485 486.6 122.19365 461.2 131.34735 501.7 136.07602 2062.7 157.13422 2400.6 158.09309 619.3 167.48119 394.4 175.11929 4742.8 181.25162 518.6 185.12880 575.6 185.16541 808.7 213.08269 490.4 222.45494 976.6 233.16560 41110.2 234.16852 3790.2 249.16096 1490.1 261.16064 31522.2 261.63809 9706.9 262.13620 651.0 262.16382 2341.9 305.10623 987.7 311.17233 1515.9 321.15652 493.6 338.18420 622.1 348.14990 451.7 422.83206 449.7 425.21432 2403.7 440.84698 1030.8 441.19565 1043.5 441.29913 8634.4 474.24631 513.8 498.33844 423.6 504.25873 806.8 505.24423 4272.5 522.26917 51700.2 522.33875 663.6 523.27222 6646.4 603.34064 821.5 604.33472 721.3 621.33746 18357.8 622.33868 2402.5 698.42444 1011.7 721.31696 439.4 734.42480 3141.1 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5962 PEPMASS=454.248168945313 RTINSECONDS=34.017859 CHARGE=2+ SCANS=4 67.99599 2555.6 72.08171 15523.2 75.48851 2853.8 84.04543 7953.5 86.09736 11514.5 88.04005 3107.4 94.65339 2066.6 102.05581 10517.2 112.50653 2468.0 120.08127 2740.3 136.07623 84621.2 137.07951 2446.1 138.09198 3355.4 148.40414 2294.1 155.11819 3161.9 156.10222 4047.0 158.09227 2690.9 175.11948 47319.7 183.11345 99474.3 184.11697 3871.5 201.12405 78671.7 201.14558 3099.6 202.12796 2928.3 211.10860 27495.4 229.11942 4783.9 251.10338 35102.1 252.10857 2027.8 271.17691 10053.2 279.09683 11109.5 288.17068 3495.6 288.20395 65065.3 289.20370 3450.7 305.10358 2924.6 326.13495 13427.9 384.25882 3243.9 392.18314 7695.4 401.28827 112159.0 402.29205 8107.0 461.20212 9170.8 489.19852 3582.7 564.35339 67664.0 565.35620 11554.5 679.38062 103909.3 680.38379 23737.6 778.45123 2390.7 878.92651 2108.0 898.45923 2195.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5487 PEPMASS=465.713195800781 RTINSECONDS=30.599575 CHARGE=2+ SCANS=5 73.38873 1031.6 84.08153 2140.8 85.04008 3270.7 86.09721 3212.4 91.05473 6730.3 94.15442 838.4 107.04932 1460.2 107.53545 846.1 118.06622 1088.8 119.04964 5053.7 129.10226 4201.4 130.06581 12153.2 130.08742 902.8 132.08113 5359.7 136.07611 122689.2 136.08556 1546.0 137.07927 4800.7 147.04320 1047.5 147.11348 6208.7 159.09212 18483.6 163.08672 1378.7 170.05975 1229.3 185.92754 813.8 187.08669 8069.7 191.08205 56114.6 192.08467 3918.2 214.05339 2194.3 222.90541 1210.0 249.09213 7783.7 260.10699 1592.3 277.13336 3676.1 305.09317 1649.7 305.12851 2105.1 306.12561 1069.2 315.18365 1639.8 316.16467 3764.8 322.15546 35318.0 323.15546 3842.7 333.12619 980.6 333.19260 28862.1 334.19449 1781.7 350.14984 9269.8 361.02664 1461.4 361.66812 2020.1 362.02417 3912.1 371.16910 1323.4 375.66928 4080.4 416.23090 4691.4 417.15979 1146.2 432.08899 2123.4 433.18198 1156.2 435.17032 6958.3 480.23071 9111.3 481.23209 1013.1 517.27826 31121.8 518.27875 5814.3 563.26898 1277.6 581.27710 57196.1 582.27924 7724.0 583.27362 1522.7 685.34601 1704.4 686.33197 1206.7 703.35858 15301.9 704.35913 2156.9 719.34564 1362.0 749.34283 2210.4 767.35742 18921.8 768.35846 3943.6 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5028 PEPMASS=468.250823974609 RTINSECONDS=27.287661 CHARGE=2+ SCANS=6 65.00712 354.3 69.07078 1521.3 70.06599 1265.4 72.08170 1368.7 78.81123 1560.9 78.81683 729.7 81.19279 643.7 84.08187 334.4 86.09723 45249.8 87.10068 1257.1 120.08126 2116.3 129.10292 1920.1 130.08696 383.2 136.07594 1639.6 143.11945 344.2 147.11298 696.8 171.11339 745.7 175.11926 2494.2 177.10223 486.6 199.15977 747.7 199.18115 35109.4 199.19659 631.2 199.20285 496.7 200.18385 2027.4 223.76385 432.0 227.17612 6642.5 259.14230 490.7 284.19937 1175.9 326.65955 327.8 390.21027 7142.2 391.21472 420.9 411.70590 347.7 467.77335 334.1 467.83884 1332.8 468.10379 8101.7 468.84985 354.8 469.09894 2367.6 488.20679 351.5 505.23596 3094.7 556.30304 335.2 589.30853 375.3 644.41870 448.7 652.30737 2799.5 692.30603 535.3 693.30560 400.4 709.32898 47406.2 709.43597 777.2 709.47540 792.8 710.32959 8324.9 711.32892 554.7 822.41449 6639.0 823.40942 1756.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8830 PEPMASS=475.790588378906 RTINSECONDS=55.237419 CHARGE=2+ SCANS=7 67.48478 612.2 67.48889 566.4 70.06263 880.6 70.06596 38818.3 71.06947 552.4 72.08160 25081.7 74.06081 290.0 83.82446 1223.5 83.83076 781.1 84.08154 3640.6 85.89452 238.2 86.04507 240.3 86.09721 2019.9 89.06046 490.6 94.60876 277.5 95.50450 234.2 98.06069 1343.0 106.55958 1065.1 120.08136 6519.4 126.05521 469.7 129.10262 7092.8 130.08672 6277.0 133.08601 1092.4 136.07639 510.3 147.11317 12168.7 151.85269 241.0 169.13409 12214.6 170.13684 297.8 173.12886 977.2 174.57864 270.9 175.11967 354.4 177.11218 301.4 197.12909 7968.7 201.12331 536.1 217.13412 22306.1 218.13676 1630.6 221.12871 291.2 224.61748 343.3 228.17079 472.2 231.11316 1038.1 233.16467 3579.7 239.09459 374.3 245.12910 17173.9 246.13216 1400.8 246.18182 5810.9 249.12378 1314.5 261.16046 4668.4 302.14700 270.4 329.22131 341.7 330.18088 2043.5 344.19806 4261.3 347.22961 7903.9 347.31061 233.4 348.23337 416.0 358.21313 8315.9 359.21793 519.1 362.20868 2219.2 363.21112 522.3 377.72745 516.4 404.24506 344.8 408.22961 1434.9 417.25238 2480.7 417.75186 455.9 426.25577 98769.7 426.39252 455.9 426.75720 25214.6 427.26111 2743.6 429.28262 397.4 431.26053 403.4 433.28076 459.3 443.26651 2844.0 457.28433 1089.8 457.80814 1042.6 459.27063 472.4 461.27701 1018.6 464.25409 341.7 475.36691 909.9 475.79285 1182.2 476.29330 2191.2 477.29056 2494.5 481.27768 270.5 491.26505 2978.6 492.26489 336.9 494.29807 14529.2 495.30331 1758.9 505.28268 3415.3 506.28723 344.5 509.27621 2466.1 510.27805 336.5 514.71429 262.6 535.29602 520.4 540.31738 2029.1 545.92938 284.9 578.34119 367.8 580.34998 485.3 588.32019 5464.4 589.37592 1159.3 590.33374 2698.6 606.33118 3235.5 607.38385 29656.6 608.38672 5122.5 659.39215 323.5 677.40564 491.1 687.38660 3919.3 705.40234 1250.0 723.41608 307.6 736.43866 1019.6 754.45184 34595.4 755.31744 395.1 755.45618 7204.8 756.46173 416.7 833.49011 385.1 851.50439 14580.2 852.50433 3422.9 853.50226 281.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5582 PEPMASS=476.748657226563 RTINSECONDS=31.29253 CHARGE=2+ SCANS=8 70.06599 14647.6 70.07043 409.6 72.08160 955.6 73.37337 756.1 73.37811 491.8 74.06078 320.1 82.67155 297.4 84.04509 529.9 84.08153 1065.2 86.09732 4551.2 95.25282 249.4 102.05573 505.4 120.08097 1494.5 120.08954 224.2 127.08719 1175.0 129.10283 2084.0 130.08675 468.8 136.07623 8289.7 137.07927 314.7 147.11327 495.6 155.08223 3581.5 158.09189 364.3 159.09187 270.7 159.11411 271.1 173.12888 329.2 175.11942 4464.2 198.12411 334.3 199.17999 378.8 202.08629 1911.5 204.74709 264.7 220.09805 1595.8 221.08580 254.3 222.58339 719.2 226.12018 2487.1 233.16631 262.0 246.18185 245.6 247.10837 12376.1 248.11133 370.4 258.14688 240.4 265.11896 24632.7 265.14560 297.2 266.12231 1636.0 271.17715 388.5 275.10330 1558.5 281.05191 256.2 288.20178 1638.8 293.11292 1930.2 301.14050 990.3 305.10214 354.9 330.69571 38778.7 330.73047 515.6 331.15308 331.7 331.19708 8187.9 331.69785 514.7 345.19180 541.3 373.18814 1998.2 374.19699 258.2 374.48618 209.5 412.22629 334.9 418.24506 262.7 429.17795 356.0 435.21249 329.6 435.27328 4785.4 436.27228 387.8 458.27979 285.7 458.80518 418.8 476.26489 456.9 477.26013 314.3 486.27435 485.9 506.31134 5315.6 507.31094 437.0 526.28375 246.4 528.28961 248.4 563.23132 512.9 563.33203 24724.0 563.41357 390.7 563.48187 319.2 564.33575 4488.7 565.32959 296.4 591.32990 231.1 643.35590 1197.3 660.38513 26563.4 660.49170 325.9 661.38788 4659.4 662.38818 349.7 678.35223 309.7 725.38293 316.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6436 PEPMASS=488.285797119141 RTINSECONDS=37.510676 CHARGE=2+ SCANS=9 68.86317 242.9 69.07070 1171.8 70.06599 1242.9 70.74959 237.2 72.08155 1673.2 76.92832 426.5 76.93266 391.1 81.01575 499.4 84.04508 425.9 84.08168 1492.3 86.09718 44711.2 87.10061 1515.5 101.07178 388.0 101.10740 270.6 102.05554 285.4 110.07195 331.5 117.55644 255.4 120.08134 6007.3 122.18938 223.4 128.34036 223.4 129.10275 3326.0 130.08698 375.0 136.07591 938.7 143.11830 3143.4 147.11334 1038.2 154.74683 264.0 171.11324 9123.2 172.11594 243.0 173.12907 869.0 175.11940 1281.7 185.16460 254.1 186.12492 507.6 187.10757 286.6 199.18008 375.8 201.12337 437.4 204.13489 6062.2 205.09970 204.0 215.13939 233.6 221.12872 910.8 228.13416 277.0 233.16608 5157.1 239.17592 2674.1 243.11044 940.4 255.14487 237.8 261.16037 1461.6 273.15900 1046.2 279.44730 267.3 284.19760 7422.6 285.19870 482.4 303.20190 2107.2 314.18274 2820.3 318.18063 1575.6 333.15527 366.2 342.17670 1703.4 346.68982 1110.4 347.20502 279.0 359.20718 257.9 360.22455 4376.7 362.17969 390.8 371.20551 374.3 373.21884 1065.7 375.20551 365.6 386.24265 360.4 387.20700 363.1 390.17755 515.3 399.19861 382.5 403.27328 1131.7 418.99515 960.4 422.73651 286.5 423.24039 239.7 431.26190 2075.6 444.22559 544.8 461.25226 1983.2 475.26865 366.8 479.28302 374.3 488.28766 3768.2 489.25082 1968.0 503.25974 391.6 516.78436 361.0 518.26819 272.4 527.30054 438.2 528.25769 932.1 532.29156 329.0 542.26318 317.7 545.20618 377.1 545.23242 361.5 545.30518 21838.7 546.31262 2921.1 560.27716 313.0 587.31885 394.3 588.32831 368.3 589.33850 257.4 600.80731 368.9 631.36176 914.2 641.34253 1061.3 659.36267 518.1 660.39911 317.6 674.36493 921.3 688.36816 321.0 692.37457 19774.9 693.37573 3612.9 694.37769 341.3 805.46136 3159.3 806.45709 311.5 862.48108 12914.3 863.48206 3380.8 864.47198 301.2 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8634 PEPMASS=492.252868652344 RTINSECONDS=53.833365 CHARGE=2+ SCANS=10 70.06600 1213.5 72.08165 1944.6 84.04507 349.9 84.08152 1147.9 86.09730 2969.6 92.93342 244.8 95.92590 224.9 101.07187 288.6 102.05559 1692.2 103.05470 1132.5 116.07166 252.7 120.08127 38810.5 120.08939 408.4 121.08467 1663.5 129.10225 1812.1 130.08656 848.9 132.08081 485.5 136.07584 1089.2 143.11833 544.1 147.11336 2777.9 154.39935 224.3 156.01450 232.0 159.09192 2900.3 159.10667 256.8 159.11194 246.7 173.12915 1219.7 175.11972 270.8 177.10274 4530.3 183.14920 1064.8 187.07114 524.3 201.08696 449.6 201.12273 495.4 205.09781 5864.7 211.14378 1022.6 219.14861 457.3 222.72014 337.4 226.02780 263.0 228.89006 231.7 258.10953 2337.2 286.15475 1066.5 294.18216 4866.1 295.18567 241.1 300.15311 510.2 305.10678 322.6 306.15900 1346.0 307.16837 250.1 329.18146 565.3 333.64346 234.1 334.14368 1610.3 357.18274 1997.9 365.64651 374.1 379.64587 307.1 405.17514 921.6 414.85938 278.5 433.22440 385.1 458.24301 384.7 476.25565 443.2 480.26129 6568.7 481.26208 1106.6 486.23300 372.5 491.58008 290.1 492.26279 403.6 498.23480 321.8 543.25653 1083.4 579.33246 2008.7 579.42810 233.9 605.29047 308.5 650.37006 3379.3 651.36475 441.9 690.32404 519.9 761.39838 323.9 779.40607 2577.4 780.41742 264.2 795.40533 393.9 802.40039 259.2 836.43225 7523.8 837.43048 1318.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9144 PEPMASS=492.253814697266 RTINSECONDS=57.522574 CHARGE=2+ SCANS=11 70.06628 466.0 72.08168 2046.9 84.04507 241.1 84.08166 1052.0 86.09735 3256.5 93.98025 216.6 102.05571 411.6 103.05460 269.9 110.07228 268.1 120.08134 16169.8 121.08422 247.7 129.10274 2012.1 130.08698 472.6 136.07509 428.4 143.11850 213.0 147.11319 1493.3 159.09233 1238.2 171.14899 363.2 173.12930 780.0 177.10281 1800.2 183.14999 357.3 199.18167 379.7 201.12321 309.7 205.09761 2303.7 224.61531 212.8 227.17459 208.1 258.10794 1045.1 294.14792 243.6 294.18237 2352.8 305.09024 326.7 306.16098 310.2 329.18134 293.5 331.18039 323.6 354.35867 207.2 357.18225 493.9 405.17273 304.5 456.89865 226.4 480.26230 2703.7 481.26566 310.8 492.28101 353.7 543.25665 316.8 579.33197 376.9 627.31769 275.3 650.37244 1413.6 756.51581 355.7 779.40668 1261.8 836.43353 2709.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7249 PEPMASS=500.250457763672 RTINSECONDS=43.363973 CHARGE=2+ SCANS=12 70.06598 1433.3 72.08167 2053.5 76.89908 314.4 82.69929 324.6 84.04549 584.8 84.08157 2278.1 86.09728 5787.3 93.07042 568.6 94.71075 459.4 99.56098 380.6 102.05552 2819.9 102.26150 321.9 103.05494 1608.7 120.08134 66914.6 121.08481 3470.3 121.59055 406.6 129.10281 4735.7 130.08678 1789.2 132.08138 421.4 136.07588 2089.3 143.11815 774.0 147.11343 3251.6 158.06110 458.7 159.07764 610.1 159.09183 599.3 159.11357 795.5 167.60913 319.5 171.11319 738.9 173.12920 593.6 175.08742 4815.5 175.11932 1563.4 177.10272 7570.8 187.07179 1900.4 201.08760 2351.4 201.12390 449.3 205.09793 11223.2 206.10121 402.7 222.83069 516.3 247.10916 512.4 258.10944 4646.5 259.14426 423.0 264.13309 399.6 276.16428 379.8 294.18198 7629.5 300.15326 459.5 302.15219 1922.0 304.14291 2809.1 305.11642 521.4 306.14655 467.7 322.15521 2118.1 329.18216 1340.9 330.18872 405.1 332.14124 2018.6 333.14157 412.3 334.13980 3421.1 335.14429 420.4 350.15015 1685.3 357.17886 1834.6 371.03180 337.6 373.18707 2622.8 388.18616 557.3 405.17676 3617.1 430.22424 347.3 441.29590 393.8 446.26431 742.1 447.26718 617.5 458.24792 412.1 459.22839 1509.8 460.18570 440.6 461.22025 4674.2 476.25534 1280.1 478.24643 12046.9 479.24643 1646.9 484.21545 451.6 490.77057 373.7 496.25693 8598.2 497.26059 561.3 500.28775 448.8 500.36273 533.0 502.23434 409.0 504.24551 457.7 559.25708 667.9 595.32471 4311.9 596.33441 496.4 661.31146 418.4 666.36206 7971.8 667.36426 809.7 688.31488 383.1 715.37952 412.9 777.39575 751.0 795.40753 3682.5 796.41876 736.3 834.41486 1507.8 852.42737 13355.9 853.42719 3464.5 854.43115 393.4 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8891 PEPMASS=500.302947998047 RTINSECONDS=55.645353 CHARGE=2+ SCANS=13 70.06612 1991.1 72.08161 407.3 72.48862 230.1 73.27953 208.3 84.08166 343.3 86.09724 13307.3 93.44356 232.9 99.55505 199.0 108.96675 208.8 112.08742 268.6 120.07153 457.8 120.08134 16439.1 121.08476 458.9 129.10278 1314.7 136.07611 330.6 145.33862 350.3 145.34929 334.5 147.11296 299.4 157.13394 1231.6 159.09222 381.6 162.09138 1317.6 172.94472 243.4 173.12856 1001.5 175.11937 1246.9 183.14955 1081.3 185.12909 1107.8 185.16522 290.6 189.10367 361.0 189.84479 235.8 190.28481 226.0 191.11653 257.4 199.17973 227.3 201.12366 1452.8 207.11319 6113.6 211.14456 2182.5 212.14331 261.2 217.09802 3080.1 234.51299 229.6 235.10823 5840.5 255.14641 2701.6 272.17288 4092.1 282.18130 432.6 285.16064 297.2 291.19290 10756.7 291.69357 1874.1 294.18134 224.7 302.18454 474.0 305.08658 428.3 306.14481 426.2 310.21259 887.2 326.71097 455.9 330.18182 13054.3 330.22638 379.1 331.18420 1265.3 348.19208 3301.0 354.21362 398.9 371.24106 1932.6 391.23483 962.3 401.21909 244.8 407.26422 227.9 419.23233 495.4 484.32565 2732.4 485.32718 235.3 499.51898 244.4 500.28143 957.8 564.35223 370.2 581.37878 37718.1 581.46405 428.3 582.38196 5785.7 583.37677 374.3 652.41614 10947.9 653.41510 1798.0 765.50061 6672.8 766.49634 1046.0 852.53870 2837.9 853.54205 343.5 863.50360 300.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5560 PEPMASS=505.259429931641 RTINSECONDS=31.130007 CHARGE=2+ SCANS=14 70.06254 372.2 70.06598 15221.8 71.06939 381.1 72.08165 945.6 79.70870 1251.2 79.71451 756.3 84.04549 558.7 84.08144 1057.5 86.09721 3223.3 91.05768 1117.8 98.49173 238.8 102.05562 963.0 110.07217 266.7 115.08698 987.5 120.08111 2185.0 120.31687 267.2 123.18186 244.4 129.10275 1418.7 136.07602 10866.0 147.11238 293.9 149.04572 504.7 153.06548 345.9 158.09254 930.4 167.05630 2546.3 167.08142 1865.2 168.05664 358.5 169.05275 433.7 170.06088 239.3 173.12927 308.1 175.11946 6178.7 176.12323 246.4 179.34337 263.1 184.10835 2599.6 202.08664 2736.3 212.10361 8688.4 213.10736 408.0 219.11386 488.2 219.14865 457.1 220.09805 2203.1 220.23471 256.2 230.76801 233.3 238.11931 784.7 241.09187 309.1 247.10829 16661.1 248.11067 977.4 255.14688 313.3 265.11877 31357.7 266.12198 2541.4 271.17709 1032.1 275.10248 1904.5 275.99948 546.7 282.05283 352.6 283.04935 317.8 283.14108 3662.3 288.20355 4239.1 289.20566 455.2 293.11420 2299.2 293.65274 357.4 294.00964 489.0 299.06238 2833.2 300.06226 1573.7 301.05963 3633.6 302.16992 274.9 305.08655 465.2 305.12241 384.5 333.15994 283.3 344.97455 239.1 346.97519 539.8 350.20007 377.0 350.69342 10094.7 351.19357 2228.0 359.02884 939.4 359.20621 29773.5 359.70743 6572.4 360.02603 327.0 360.20822 493.0 361.02625 1061.0 369.98651 2671.2 370.98779 372.4 385.18823 1906.5 386.19363 304.4 387.99759 1066.0 400.98596 355.8 402.21161 540.6 411.01257 426.5 413.18192 941.3 413.26459 353.0 415.03409 300.5 417.03479 2239.6 418.24573 490.9 418.99734 4019.3 430.20966 1938.4 435.27231 7924.2 436.27637 1148.4 440.73550 351.7 445.25577 263.7 463.97012 306.2 486.20285 578.8 505.24728 1064.3 506.31049 13482.6 506.39618 328.8 507.31601 1985.3 516.29639 331.3 543.29089 498.5 557.23334 573.2 586.30273 353.4 603.32623 3663.0 604.33057 464.3 620.23401 403.2 620.35297 21810.6 620.47174 363.5 621.35486 3869.8 622.36121 373.0 630.33813 259.5 631.32141 2098.1 632.33081 274.5 700.38165 2463.1 717.40649 36954.7 717.51514 522.8 717.55859 275.4 718.41083 8168.8 719.41254 954.9 835.40839 245.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9781 PEPMASS=511.270477294922 RTINSECONDS=62.39667 CHARGE=2+ SCANS=15 74.44122 605.6 76.29296 507.7 86.09725 13070.0 88.04062 2292.2 108.82565 575.2 109.34649 501.0 120.08176 3097.8 126.05563 982.1 129.06679 713.5 129.10283 765.6 134.29065 576.6 144.06593 13789.9 144.33107 540.2 153.06567 853.9 158.09277 1082.1 171.07704 2792.1 175.11940 8803.5 189.08771 17857.1 191.11801 619.1 199.07219 18751.5 199.18066 992.9 201.12372 7830.6 217.08255 12303.0 222.47906 1297.7 229.11871 3716.0 242.11325 2148.7 296.08743 1167.4 305.10196 1045.5 305.16135 5387.7 314.09897 24413.2 314.13913 1155.0 315.10168 970.0 322.18793 3505.2 332.10953 29940.8 333.11295 942.7 342.20364 935.2 375.24442 574.4 376.19925 3141.2 393.22580 10127.3 399.18976 1101.4 415.25256 591.2 417.19968 4929.6 418.20132 595.9 418.53830 642.9 427.18353 584.6 445.19272 5140.8 447.23599 1305.6 464.26297 38007.2 465.26373 3642.7 485.25751 518.7 511.25760 2068.4 512.27167 565.2 513.27069 686.8 516.22699 627.1 520.29889 531.7 560.32300 1084.4 577.34784 59403.3 578.35114 8964.4 579.35931 604.0 690.43134 15255.8 691.43445 3168.5 691.56335 552.6 702.85516 507.3 805.29572 815.5 805.46033 20899.7 806.45697 4133.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5975 PEPMASS=521.306 RTINSECONDS=34.102526 CHARGE=2+ SCANS=16 72.08156 4733.1 75.95721 987.2 77.93040 1757.8 77.93459 1174.2 84.09929 999.1 86.09720 51440.6 87.05627 1080.7 88.04002 13055.7 89.46134 1261.5 90.49416 3231.1 90.50080 2339.3 91.05807 1352.3 101.07244 1070.8 115.08733 1870.7 120.08102 1290.4 138.09171 1072.6 141.10283 10105.3 149.04483 2059.7 155.11813 17371.6 158.09251 1463.4 159.09190 2041.9 167.05615 8692.9 169.05327 1141.4 175.11948 11213.2 183.11337 21389.4 184.11609 1570.8 199.18108 10163.4 200.13991 171140.3 200.15695 1895.9 201.14297 7331.1 202.14688 1144.2 203.62836 1365.8 223.02548 1405.5 225.04352 1117.3 226.12225 1046.5 227.17561 5852.9 228.10840 1250.0 228.13481 59927.9 228.15393 894.9 229.13698 3855.5 235.14372 1139.7 237.15950 1102.3 239.09453 1506.1 282.18143 1704.1 283.05115 1813.9 291.97708 1133.6 299.06277 15265.1 300.06198 10089.5 301.06003 21814.0 301.11624 1039.5 305.09570 1644.3 307.16586 2191.8 313.22452 1171.3 323.20862 1913.6 324.19452 1526.7 328.20172 1125.0 341.21887 20770.6 345.22458 17545.9 345.97705 1226.8 346.97391 5457.0 361.02661 4094.1 385.96152 5489.7 403.97238 1953.1 414.19742 1551.3 416.61844 1160.3 417.03433 5536.6 469.27713 3569.6 469.77432 1236.3 474.26782 5482.6 478.78143 3175.6 503.55170 955.6 512.79706 1070.2 514.60242 4900.9 514.93274 1187.9 515.27502 991.4 522.26727 4580.4 552.94421 3800.7 553.27618 2068.9 571.28528 3757.8 588.31183 45015.5 589.31543 5911.4 614.97052 6680.8 615.30432 1510.9 648.32843 1666.6 684.36969 1702.4 687.36328 1214.1 701.39648 68036.4 702.40015 14676.4 703.40552 1323.2 797.45245 4572.4 814.30371 1820.6 814.48077 125519.5 814.61780 1958.6 814.65997 1818.5 815.48254 30805.5 816.47827 4322.0 937.55011 14920.1 938.55341 1765.6 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6651 PEPMASS=531.831359863281 RTINSECONDS=39.023957 CHARGE=2+ SCANS=17 83.71407 882.6 83.71957 764.7 84.04523 799.6 84.08167 2595.7 86.09718 8743.5 101.07163 449.0 103.28284 446.2 108.44859 423.6 110.07207 541.7 120.08167 2117.4 126.90729 393.0 129.10240 3811.4 136.07597 459.4 147.11339 885.7 157.13356 408.7 169.13388 12062.7 175.12007 598.7 183.14984 10536.4 186.04433 429.3 187.14439 537.5 197.12900 9434.5 200.37720 438.5 211.14467 22851.9 212.14758 1639.7 222.78572 681.9 226.15466 1804.0 231.11305 595.3 244.16614 10421.3 292.20190 710.3 303.21475 418.9 304.15833 539.9 305.08890 663.1 310.17706 2448.9 310.21262 4815.7 328.70547 781.0 330.14011 479.8 377.22952 33053.7 377.28543 792.6 377.73071 7273.5 393.21432 1028.7 411.22360 1751.2 413.23798 705.2 416.29932 526.0 444.28400 765.7 466.27274 2912.6 475.28748 1925.9 482.29874 2593.9 492.28195 4018.6 510.29355 12235.1 511.29785 2213.6 514.31067 528.4 530.25653 1933.9 531.31506 497.5 531.83270 1002.5 587.84052 531.0 591.35309 592.1 609.35925 2082.5 623.37036 818.9 625.34521 656.9 656.40271 5894.9 657.40344 909.4 660.29785 477.0 706.41095 620.7 753.29449 760.6 753.45288 35465.5 754.45367 8054.1 755.45221 614.2 801.49438 684.0 802.49316 1861.7 803.49823 685.5 819.49902 1870.9 852.52533 4724.5 853.52478 644.3 949.56573 1868.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6551 PEPMASS=531.832397460938 RTINSECONDS=38.30432 CHARGE=2+ SCANS=18 83.71393 5501.9 83.71992 3331.8 84.08166 2412.5 86.09710 16103.1 100.87925 1384.8 106.46118 1257.2 129.10297 5084.6 130.21834 1320.5 136.07735 2013.5 147.11334 5315.7 147.83189 1364.7 151.64542 1313.0 169.13405 46206.5 170.13760 1965.2 183.14977 39296.8 184.15251 1642.0 187.14525 2214.5 197.12888 30796.2 199.18198 1668.0 211.14474 86953.1 212.14748 6773.5 215.13919 1385.0 226.15561 6486.7 241.15349 1661.0 244.16624 39774.8 245.16847 1899.4 282.21750 1573.5 292.20428 2332.1 305.10950 5413.7 310.17645 9820.1 310.21344 22511.9 328.70200 3045.6 343.23068 2180.8 348.97141 1459.7 377.22955 117338.5 377.28632 2866.7 377.73026 26511.6 378.23105 2211.7 393.21268 6489.4 395.23047 2655.1 411.22546 8748.9 413.23935 2743.9 444.28018 2985.7 466.26611 8868.7 475.29318 5008.7 482.29807 7573.9 492.28195 12711.9 510.29330 48770.3 511.29614 5990.3 531.83417 7088.3 532.32861 2539.2 577.66760 1298.6 591.35095 5039.4 609.36145 8666.1 625.36163 2578.5 656.39880 21618.3 657.40430 2110.1 702.41699 1706.6 706.41907 2195.7 720.43353 2591.8 735.44501 2398.2 753.45276 151470.7 753.56659 2584.5 753.61353 1684.1 754.45563 36466.1 755.45270 2073.7 801.49097 1988.1 819.50476 5177.0 852.51782 18677.5 853.51154 2372.8 949.56927 6430.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10420 PEPMASS=532.79248046875 RTINSECONDS=67.290274 CHARGE=2+ SCANS=19 77.94236 221.5 82.57664 204.0 84.08134 388.2 85.60175 234.5 86.09727 2421.6 99.62659 238.6 103.05489 826.7 110.41121 253.1 120.08131 31384.0 120.08968 411.3 120.09560 356.6 121.08431 1282.0 129.10207 1003.1 130.08644 242.3 147.11313 343.6 175.12096 237.8 183.14902 1014.0 186.12270 298.5 197.12814 251.8 204.13441 1554.7 211.14401 314.8 213.08771 293.1 225.04318 249.3 235.10773 326.9 239.09506 345.2 263.10373 956.3 267.14963 16082.9 267.17694 242.0 267.18289 268.7 268.15445 1470.4 271.18121 244.0 275.17233 2536.2 276.48026 253.9 295.14355 2778.2 305.07877 290.9 305.11304 426.4 326.17023 271.1 328.21161 1629.8 328.71011 369.0 346.49356 204.4 353.25558 1090.4 368.21057 208.0 381.24881 1126.2 383.19336 1616.5 388.25461 1231.0 397.01520 213.2 410.17230 2336.4 424.28772 352.2 445.27792 3774.6 446.28018 348.8 452.28625 1126.9 468.28375 720.4 496.27902 2190.1 508.42435 229.8 532.28998 217.6 558.36578 1516.8 567.31787 1664.4 568.32507 216.2 624.33960 322.5 643.34949 263.6 655.28784 232.0 655.41553 15802.0 656.41949 2243.8 752.43188 338.6 770.44214 8405.5 771.44550 1052.1 917.51276 1570.1 918.50317 340.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8403 PEPMASS=534.345947265625 RTINSECONDS=52.077075 CHARGE=2+ SCANS=20 78.02000 568.3 84.08154 948.2 86.09715 5813.1 87.05654 655.0 99.72694 536.1 101.07154 649.1 111.65393 645.0 115.08688 848.5 120.08125 3134.7 129.10286 2582.5 130.08667 688.3 136.07622 1042.1 136.87035 590.6 143.11823 49252.1 143.13110 1014.7 144.12286 1166.1 147.11301 2684.6 167.05469 651.9 171.11322 24873.0 173.12895 18883.3 174.13222 834.3 175.11983 931.0 185.16510 2941.2 187.10864 845.3 198.12381 830.4 201.12386 15239.2 213.15994 2262.2 226.11891 9139.0 240.13463 12635.6 242.18707 818.1 254.18579 615.8 258.14508 11738.5 260.19705 3785.8 282.18152 2695.8 300.19229 10447.3 301.19485 624.1 305.08496 1161.5 305.12057 1018.5 311.20709 783.9 321.19360 888.1 325.22327 4100.7 326.22223 687.1 326.67920 560.4 339.20340 9517.9 343.23618 2742.5 353.21878 7739.7 371.22900 7218.1 388.25629 1859.6 413.27637 1219.9 413.92163 570.3 424.29239 698.1 438.26901 1007.8 450.27191 596.3 452.28812 3070.0 467.29855 1051.6 468.28909 1075.8 470.29889 1204.2 485.22736 1267.9 485.30945 64765.0 486.31247 8083.3 489.81961 686.9 503.81787 1094.8 551.35443 786.0 580.38660 2267.9 598.39447 25588.5 598.48322 611.4 599.39410 3908.3 697.32861 1195.1 697.46399 28335.5 698.46704 5287.7 699.32690 560.8 699.46912 774.3 751.46954 789.3 810.54510 7025.0 811.54626 924.9 879.55432 823.6 897.57819 27090.2 898.58258 6724.2 1021.75146 625.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6734 PEPMASS=543.293640136719 RTINSECONDS=39.587207 CHARGE=2+ SCANS=21 77.48643 232.1 84.04530 343.2 84.08165 2901.1 84.91196 269.1 86.09139 435.3 86.09726 10922.2 87.05623 321.9 87.10026 362.2 88.07658 259.0 92.95673 222.1 98.06123 267.4 101.07130 291.9 102.05573 494.3 115.08712 455.4 120.08127 1551.1 127.83537 280.1 129.10266 5120.8 130.06526 296.5 130.08711 1871.6 131.08206 280.2 136.07605 1225.3 139.05043 360.4 141.10243 319.1 147.11336 2728.0 153.06448 324.0 157.13423 302.5 159.07776 372.0 159.09209 2247.3 167.19502 219.3 170.09265 531.2 173.12883 2198.1 175.11990 491.9 179.08443 1605.9 181.06119 1036.4 183.11320 1177.5 183.15056 403.9 185.16556 474.2 186.12424 2066.3 187.10703 272.8 198.08791 6153.5 198.12331 358.7 199.18114 449.5 201.12328 2480.0 204.13503 9720.8 205.13704 264.7 211.14368 362.2 212.09520 211.9 215.11517 222.7 219.35397 217.5 226.11946 2975.5 226.14275 253.9 226.15439 315.4 230.11255 290.0 232.14082 321.2 244.16623 2827.6 249.12410 281.4 252.13606 269.3 254.15044 1647.1 256.14267 352.0 258.10739 335.3 258.15787 290.9 262.12268 2137.4 266.11542 467.4 269.16113 1496.7 272.15948 447.7 280.13074 392.1 280.20148 549.7 284.13824 435.5 288.13635 551.2 288.20169 867.5 290.11713 3760.3 290.66656 383.0 297.15787 3534.8 297.19086 648.1 304.66400 310.2 305.08279 259.6 305.11450 426.8 308.19815 2230.4 314.15219 253.4 315.20370 1133.4 317.21780 1410.1 322.66525 6670.8 323.16739 1087.3 325.18619 2257.4 328.14969 236.5 336.66232 2776.4 340.69162 307.1 341.21790 264.4 343.20145 288.2 349.20496 346.5 361.19171 1685.2 365.21753 294.5 369.18439 290.5 381.19366 268.3 381.91742 244.2 383.23093 1895.6 389.18613 5156.6 390.18631 311.0 414.27286 3939.4 424.20166 416.8 428.28659 317.9 428.85623 281.0 440.21255 476.9 464.24414 306.0 467.27875 503.7 483.26028 392.6 493.31982 1823.9 493.78021 260.6 494.27524 456.9 495.30450 328.1 511.32721 24237.6 511.79749 1579.1 512.32996 3509.4 515.32294 441.3 527.25061 299.4 527.77606 492.0 531.27539 554.4 542.81226 371.2 543.12238 2890.2 543.29230 5659.8 543.79596 1630.6 544.12347 247.0 544.30945 456.9 547.27106 1521.2 571.30420 337.1 575.26550 5574.7 576.27020 579.0 595.79327 380.5 606.28540 517.3 628.40320 1125.3 663.42236 255.0 672.32013 1145.7 679.38928 565.0 680.37891 431.4 697.40656 7734.8 698.40558 1444.9 743.43134 1944.6 768.43384 262.6 796.47705 2331.1 797.46967 382.3 814.46765 2045.5 885.50183 2766.6 886.49872 344.4 907.50690 432.6 924.52899 501.5 972.53998 3200.8 973.53577 890.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:4254 PEPMASS=543.313049316406 RTINSECONDS=22.837565 CHARGE=2+ SCANS=22 77.48726 569.5 84.08163 5004.7 86.09724 995.9 88.07669 2779.3 101.10806 637.2 127.08700 671.9 129.10272 12549.7 130.06523 2174.9 130.08693 2588.5 130.10556 643.4 137.22015 588.7 141.10301 866.1 147.11334 5103.5 148.01125 514.6 153.10326 638.2 159.09230 1325.2 170.12929 3520.9 181.09781 954.1 181.13377 909.7 186.12393 3811.0 187.10751 1200.0 193.09680 1024.4 198.12425 10244.1 199.12872 904.0 204.13490 21700.7 205.13843 637.2 222.54010 636.1 222.56009 752.6 226.15549 6538.3 238.15547 1140.1 256.16736 695.6 259.11160 699.1 266.15005 5791.7 279.18268 697.4 284.13947 2562.2 286.15555 1168.4 290.15378 8316.5 292.16751 716.5 293.80954 618.8 297.19205 975.1 304.68127 765.3 305.09555 1010.4 308.19754 3415.2 317.21991 2690.8 322.68213 1177.8 325.22464 5375.9 336.68295 4228.7 353.16125 915.2 361.22766 2209.6 371.21298 4083.4 383.22903 4396.2 385.20789 2808.9 385.70981 939.8 389.22229 7981.4 414.27179 9414.3 415.27429 892.0 424.23093 968.8 439.27310 727.6 442.24973 3954.6 455.27643 994.1 462.78741 2293.2 481.77441 1024.6 483.27243 675.4 493.31085 4485.0 494.27365 1047.4 497.29803 4350.0 497.79895 2643.8 511.32333 68035.7 511.81732 3626.0 512.32898 8818.7 513.32434 680.2 527.78619 749.3 539.30261 675.5 543.11920 1069.1 543.31378 25716.5 543.81787 7473.4 544.32043 1101.6 547.30640 2667.7 575.30066 4513.5 657.93341 644.2 672.35571 1086.9 679.39349 1115.5 680.38208 2239.9 697.40710 21043.6 698.41003 5024.3 796.47284 10095.3 797.47986 2635.5 818.48804 3194.1 854.49432 598.4 882.48883 2829.5 924.56830 4778.1 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:3935 PEPMASS=566.793212890625 RTINSECONDS=21.162222 CHARGE=2+ SCANS=23 82.48460 629.1 82.48933 606.6 86.09724 13000.9 102.05582 555.2 106.69739 283.7 143.11821 9548.9 147.97418 291.1 151.08826 396.0 152.07198 326.0 157.13416 4897.5 158.96422 1562.9 159.26083 341.5 171.09732 489.3 171.11336 17109.1 175.11986 2511.5 182.19104 358.4 185.12883 4069.9 193.50615 293.5 198.12442 710.2 212.96365 352.8 215.13979 6717.2 224.02258 392.5 229.12338 340.1 239.17690 2102.3 243.13469 8800.6 244.13669 709.7 246.15753 2634.6 252.09482 394.3 284.19772 4995.4 285.19913 368.6 297.15491 510.6 300.15518 1078.9 314.17239 3999.4 351.16956 504.1 357.18738 615.1 368.19177 394.5 374.21497 3877.7 383.19073 622.4 385.20572 1190.9 413.23871 615.6 425.20087 455.2 428.23880 1183.2 473.28317 4041.8 481.74127 1363.3 542.30688 13150.5 543.30487 1408.7 555.30438 307.1 566.38342 540.1 576.29852 1167.4 613.22766 600.5 613.34375 27813.2 614.34448 4574.1 615.34607 387.7 631.29669 648.6 647.33093 680.0 649.30945 1966.0 662.31610 1153.8 663.27686 300.6 720.34650 3568.6 721.34369 391.5 724.37305 2099.8 725.37042 595.1 742.23175 519.8 742.38635 25431.4 743.38867 4348.4 744.39136 463.3 776.36884 591.9 791.35809 416.7 831.37189 321.3 849.39062 2223.1 855.47003 15742.5 855.84137 285.9 856.47418 3958.5 857.47382 437.4 904.44446 522.9 926.50806 5277.0 927.51263 1481.2 936.49316 358.4 962.46161 508.2 1090.39526 307.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9051 PEPMASS=572.343933105469 RTINSECONDS=56.819138 CHARGE=2+ SCANS=24 84.08144 880.2 86.09727 15996.7 86.93891 1432.4 86.94508 854.0 110.07206 720.2 112.04103 470.5 120.08130 13518.4 121.08522 619.9 122.15146 470.4 126.05605 480.3 129.10287 2586.9 130.08701 835.2 136.07616 876.2 147.11313 960.0 158.02486 422.8 176.10745 6717.6 183.14944 2442.4 186.09143 888.6 187.14519 1936.1 189.90724 436.4 203.11771 523.4 211.14461 2162.9 215.13913 627.5 221.12909 10902.8 221.15300 641.5 222.13216 588.5 229.12296 437.9 231.11339 24339.8 232.11578 1724.2 249.12399 10028.1 250.12328 402.1 250.73969 465.4 305.10712 877.7 309.15723 858.3 316.20242 746.1 343.21585 1949.5 344.19714 6772.3 361.24384 636.5 391.68570 657.1 391.74319 23066.6 392.24280 6016.0 394.24622 920.0 408.22668 489.3 422.24008 2256.7 474.33380 565.2 505.27817 925.3 511.32855 598.5 523.28809 3378.7 524.28650 528.6 540.32208 464.8 572.33026 484.9 588.37158 721.3 608.36902 879.9 618.36194 2419.1 636.37012 4695.2 637.38013 615.0 654.38464 3748.7 685.42584 14662.5 686.42554 2927.2 749.45642 775.9 764.47046 3346.2 765.46259 842.4 782.47980 50458.2 782.61407 600.0 783.48230 11401.9 784.48212 1603.2 895.56702 7188.0 896.56409 1575.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10181 PEPMASS=579.8310546875 RTINSECONDS=65.41473 CHARGE=2+ SCANS=25 86.09150 644.6 86.09726 17285.1 87.26526 1607.2 87.27142 1445.5 120.08147 12670.8 165.02528 539.7 175.11969 9757.7 183.15067 696.2 196.34598 497.8 196.36345 522.9 211.14340 616.4 213.08667 2022.9 233.16559 43236.1 234.16861 3364.0 261.16043 46056.2 262.16409 4037.0 270.10736 638.9 273.11877 637.3 305.09280 1095.8 305.12869 545.2 329.22086 544.9 342.61462 589.3 355.19778 1117.9 363.23975 493.9 374.24265 1068.1 383.19189 787.6 384.20563 1143.0 393.21216 21043.8 393.71359 3925.0 403.23248 2032.2 449.75583 4245.0 450.26102 487.7 573.33716 20719.7 574.33698 2947.8 579.34735 894.0 590.62347 481.6 611.29822 570.9 688.36566 8413.4 689.36377 1999.6 725.38129 543.1 767.40912 888.1 768.39056 1873.9 772.31256 497.1 785.41766 63818.8 785.55670 840.6 786.41925 11977.4 787.40997 875.1 898.50110 15737.4 899.50043 2975.8 1045.56421 4442.2 1046.57727 945.7 1052.95728 531.8 1072.37134 512.0 1189.31458 475.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9527 PEPMASS=590.320617675781 RTINSECONDS=60.440111 CHARGE=2+ SCANS=26 84.04515 381.7 84.08181 330.2 86.09246 234.2 86.09715 19242.7 87.10034 481.7 95.82496 563.5 95.83132 334.6 102.05567 441.4 120.08121 6280.2 122.13760 233.5 129.10277 1199.1 130.06532 557.0 132.07091 223.5 132.08105 1647.7 136.07602 1592.3 141.10242 2789.8 143.11723 222.7 147.11299 290.0 155.08163 262.1 159.07640 316.7 159.09195 16974.9 159.10703 473.3 160.09531 946.4 166.08585 291.6 169.10223 822.2 169.13385 2105.2 170.06038 3233.8 173.12907 271.6 175.11942 3818.0 177.10258 9047.2 178.10666 408.7 185.12939 242.5 185.16562 383.5 187.08708 521.3 197.12906 1413.3 201.12300 449.9 205.09772 11586.6 206.10112 967.0 209.09247 283.2 233.16565 301.1 243.13428 277.2 243.92566 295.9 259.28165 311.1 268.16544 1866.3 272.17557 3206.7 273.15753 2099.6 278.15039 280.7 284.14175 367.7 300.17145 2958.4 305.10989 1216.6 318.18204 9511.0 319.18625 871.1 321.15701 922.4 338.18405 1951.4 338.69293 6636.9 339.19897 2942.4 346.15561 1374.3 391.17319 355.6 392.19125 462.1 409.21954 1496.0 423.21942 3343.8 423.72202 950.8 431.73380 2734.8 449.32199 300.9 459.23853 1089.3 463.23315 371.4 474.27118 247.9 476.26849 971.0 480.25757 6167.0 481.25949 336.6 502.27600 401.2 504.26062 4553.8 505.26337 1017.5 543.32806 1074.3 544.32587 289.9 579.32739 4596.4 580.33282 472.2 581.81464 418.3 590.30676 497.0 602.31299 296.5 642.33075 307.4 651.81030 383.1 652.31372 385.7 658.37268 360.5 659.35657 2586.4 676.37939 76418.0 677.25159 570.0 677.38196 14912.9 678.38959 1652.1 725.84460 497.4 731.37714 303.6 743.43976 307.4 803.40588 338.5 845.43591 1519.9 846.42413 285.1 862.45850 19497.6 862.60999 322.5 863.45905 5911.7 864.46478 562.2 975.54602 2749.1 976.54193 1067.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10161 PEPMASS=608.364135742188 RTINSECONDS=65.261848 CHARGE=2+ SCANS=27 84.08163 1409.1 86.09718 10965.8 87.04469 1454.3 87.10046 463.4 89.06046 10567.9 91.82816 813.4 91.83463 689.2 110.07089 330.4 115.44362 352.9 120.08139 4818.1 127.08739 313.9 129.10277 2762.8 130.08607 365.7 131.07104 1014.4 133.06133 514.1 133.08638 18627.5 136.07616 10158.9 147.11288 688.0 155.08224 1790.3 169.13342 474.8 175.09816 342.8 175.11903 1933.0 177.11307 5824.1 183.14940 1450.2 187.14482 5449.2 211.14453 1743.4 215.13962 1504.7 221.13846 778.4 226.15521 355.2 227.17429 326.2 242.15007 399.8 244.16656 2895.4 249.16032 31093.8 250.16312 2960.4 269.16153 465.0 277.15524 30995.3 277.19022 739.7 278.15881 3401.1 282.18076 569.7 305.10397 628.7 311.20990 327.1 336.70764 1979.4 337.22162 1609.3 365.22073 3265.6 387.27158 550.4 390.23901 436.4 391.23563 3447.7 408.26120 1588.8 413.74582 9888.1 414.24631 3030.6 429.25327 552.9 436.25745 6070.8 437.25638 508.0 441.25555 397.1 458.28210 405.9 462.27026 2102.4 464.26312 369.8 470.28876 1272.7 486.26651 457.6 502.29932 631.8 510.07419 348.5 516.31244 391.5 555.33069 3355.3 575.35223 419.0 583.22028 467.7 583.32526 12344.5 584.32666 2501.0 591.36237 1489.8 649.36102 497.0 672.40900 4066.0 673.41718 602.2 680.37842 327.0 681.35907 761.7 696.41180 593.3 698.38269 392.0 706.39001 3072.7 707.37946 453.1 729.43445 4528.8 730.43268 1547.8 826.48566 34244.8 826.62866 525.5 827.31482 457.2 827.48590 8484.3 828.48877 1347.5 833.37787 502.5 853.45288 2073.0 854.45178 463.5 924.48633 614.0 939.56677 3356.8 940.56726 1294.4 973.44550 487.4 1025.53479 495.6 1181.62549 772.4 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6811 PEPMASS=620.87353515625 RTINSECONDS=40.118048 CHARGE=2+ SCANS=28 86.09711 4155.2 101.95078 716.7 105.94452 2013.7 105.95330 1546.0 106.05738 526.0 120.08119 2690.3 129.10271 1032.2 136.07581 1102.7 145.29323 590.1 147.11362 704.0 155.21118 922.2 155.22501 994.5 156.11359 763.1 157.13402 5082.4 158.09225 1021.2 175.11932 8648.4 185.12880 4103.5 201.12289 660.8 222.96696 829.8 238.37355 702.6 244.16524 1014.1 253.16736 661.4 256.16614 3878.7 262.11816 2204.0 270.19238 702.3 271.17770 2993.8 288.20358 98287.5 289.20642 7464.7 327.20248 2259.9 403.23175 1963.2 528.81256 573.8 596.39191 835.8 599.86438 827.3 603.35394 805.1 611.86591 887.4 612.36407 1161.6 620.35443 691.2 620.87360 115373.6 621.37573 43151.5 621.87616 10481.6 645.35828 1981.9 720.31427 1577.2 784.43158 1101.3 838.51154 2643.5 855.53467 821.3 867.37817 2602.5 881.55725 3091.4 897.51361 1707.5 953.54407 73652.8 954.54645 21583.5 955.54248 4130.8 968.55499 2125.6 980.46173 674.5 1039.58459 4395.1 1040.59644 1069.8 1066.62500 2171.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8937 PEPMASS=631.32373046875 RTINSECONDS=55.972312 CHARGE=2+ SCANS=29 91.05452 477.1 94.93132 434.5 94.93682 350.5 97.74072 346.8 103.05498 2041.5 111.27096 512.2 111.27979 516.4 120.08130 52873.8 121.08469 2488.0 129.10291 2589.3 130.08665 2322.0 133.04384 1222.4 136.07603 3027.7 137.08072 339.4 147.11340 4097.6 157.13438 490.9 165.10275 5551.0 169.13354 343.2 172.75218 238.7 175.11928 304.1 176.94135 269.1 185.12852 431.2 191.11823 1009.5 197.12915 257.5 201.08736 1202.5 204.08180 346.1 215.13803 443.5 217.09799 1008.2 228.13742 270.1 232.07622 1484.2 233.16548 48513.4 234.16879 3942.6 249.16078 547.1 257.63428 239.8 261.13406 257.9 261.16019 18901.8 262.16443 1554.6 272.12442 2253.7 277.15427 475.4 280.11206 1596.5 288.13431 1308.6 291.08127 1322.5 292.16663 639.4 305.09525 1110.3 308.10681 5060.0 310.17648 9954.7 311.18002 1069.9 314.17178 989.1 345.16202 295.3 357.21329 426.2 361.11789 3448.0 363.20895 482.1 372.21732 264.0 379.14444 1744.8 385.20905 1391.5 408.22137 791.2 421.19052 508.4 423.26053 4756.0 424.26013 492.4 425.25803 299.7 427.70697 2289.5 428.20926 457.6 432.15594 6707.5 433.15549 438.9 454.22568 332.9 480.18909 382.2 492.22504 470.1 494.29944 5468.5 495.30173 1024.2 501.24265 3373.0 501.74295 477.9 508.18832 1689.7 509.19089 321.2 517.24335 1476.8 520.27863 348.0 545.23834 2841.2 546.24066 318.7 551.23016 1487.8 563.26593 369.9 579.22504 5070.9 580.22772 495.5 613.37329 338.1 621.26843 543.8 623.34265 4522.9 624.33807 387.5 630.86865 420.4 631.35944 1702.3 647.28156 492.4 664.31232 2238.6 692.30957 4048.2 693.30981 497.8 694.37909 15271.2 695.38196 3007.3 708.30304 528.0 709.29962 271.2 742.28815 512.3 745.43365 1115.4 836.40479 497.8 837.38177 615.6 854.41003 16791.6 855.40924 5548.0 856.40192 446.0 877.43073 476.9 1001.47870 25834.7 1002.48138 6737.6 1003.47498 1735.3 1114.55127 2300.8 1115.57434 536.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8985 PEPMASS=639.315246582031 RTINSECONDS=56.329908 CHARGE=2+ SCANS=30 101.15967 930.0 101.16629 655.9 103.05505 1048.6 110.07188 474.5 120.08130 52471.9 121.08453 2366.5 129.10280 3696.8 130.08653 1961.3 136.07617 3709.1 147.11346 3721.8 173.12869 499.3 175.08710 567.3 185.16505 437.5 201.08698 1995.3 201.12173 447.7 203.25584 402.6 212.70160 507.8 217.09731 2226.6 233.16548 47965.2 233.18649 661.7 234.16905 4066.2 244.29916 475.3 249.15907 640.7 261.16049 16426.2 262.16440 1637.0 270.10910 2119.6 272.12329 750.2 288.13635 873.6 288.17139 4290.3 292.16721 757.1 295.06259 531.7 305.11603 660.8 310.17612 10536.6 311.18091 614.8 330.18192 697.0 338.65799 502.4 341.14523 8578.6 375.13474 466.4 385.20670 502.8 408.22849 552.3 417.17526 2228.1 423.26233 3699.0 424.25522 537.0 426.23648 603.0 430.13525 511.9 454.23074 7337.4 455.23404 531.5 488.21503 5891.1 489.21857 478.4 494.29834 5456.8 495.30389 664.8 565.76526 482.8 601.30090 3296.4 602.30365 487.8 617.29419 1779.0 623.34149 2598.9 639.34241 933.2 665.35608 463.8 694.37805 6731.5 695.36639 784.7 746.36670 495.9 750.38641 743.1 763.40100 19185.6 764.40186 4847.3 797.38373 1772.4 852.39923 863.8 870.39667 630.2 910.46973 34339.1 911.46930 8177.9 912.47339 1813.6 944.45551 495.3 959.44653 1848.4 977.49652 545.6 1017.45856 847.7 1023.54614 2745.9 1024.55725 614.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8382 PEPMASS=657.80810546875 RTINSECONDS=51.9177 CHARGE=2+ SCANS=31 90.92760 600.1 91.05502 2394.3 93.40275 496.5 109.12328 383.5 114.51852 429.5 119.05000 1844.3 120.08154 2504.8 129.10262 3038.4 130.08669 1682.7 136.07619 51946.4 137.07942 2117.2 143.11841 23266.7 143.13115 796.2 147.11302 3323.7 166.08685 540.4 171.11357 4979.7 185.16544 575.0 207.11385 1602.4 213.16093 482.8 219.14903 429.6 222.43707 1916.7 235.10663 1528.0 235.14517 2078.5 261.15945 472.5 263.07010 2041.6 263.13928 571.6 283.14328 538.4 289.15558 2240.0 294.18256 3970.9 299.13968 13021.6 305.08948 686.1 327.13400 4346.4 334.17828 4442.9 362.13760 3548.4 409.68997 527.9 426.13428 2020.8 426.20477 785.0 433.21011 416.7 457.24521 4725.8 469.25336 437.1 497.20859 728.2 525.20496 2952.6 565.78314 696.8 572.27502 3163.2 573.26276 606.9 605.29547 2848.2 648.82092 486.6 655.31006 5144.2 656.31665 619.6 657.33380 6022.4 657.71466 732.2 657.83380 4702.4 658.35046 486.6 688.26825 2081.4 719.31091 8197.9 720.30634 550.6 754.38116 8889.2 755.38806 2014.3 818.37744 15008.4 819.38580 3549.7 842.96893 597.3 843.45374 597.3 917.44348 8890.5 918.44757 1840.0 981.44397 12718.2 982.44141 3688.6 1080.50439 7855.1 1081.50940 2257.0 1082.50720 587.0 1144.50269 5796.8 1145.50183 2513.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9560 PEPMASS=663.851379394531 RTINSECONDS=60.712034 CHARGE=2+ SCANS=32 110.07186 350.4 111.17038 252.3 111.17809 268.0 119.04983 407.9 120.08108 1415.0 129.10251 1009.9 130.08670 301.6 136.06432 488.7 136.07608 18526.3 137.07938 343.7 143.11787 506.4 147.11299 455.9 171.11307 410.7 175.11932 316.1 185.16498 1110.1 187.14447 248.6 191.40178 238.0 199.17996 352.9 211.14337 365.6 212.10321 434.2 218.14960 1243.4 232.39885 244.4 242.68840 293.8 244.16711 240.8 254.11635 282.9 258.14407 430.8 286.13965 1515.7 299.10233 438.7 299.13968 10677.4 300.14456 1161.9 305.11118 480.8 311.17249 251.1 317.21674 1018.3 327.13394 1009.4 367.19827 257.3 385.20898 400.7 399.22461 496.7 403.19504 364.4 420.27634 270.1 421.20810 440.3 487.32645 2322.1 496.24249 282.6 507.29755 372.1 514.25293 409.7 571.27484 488.5 602.35126 2003.8 638.35089 285.0 656.35986 276.2 663.33496 447.9 664.36749 1315.2 684.35626 1194.5 699.80957 298.5 715.43811 2254.0 721.91852 264.6 750.44806 503.2 751.45349 954.9 752.45026 310.7 755.43829 351.7 783.42755 320.8 828.53302 339.8 885.54321 1736.0 937.43695 316.8 938.46210 300.0 982.55103 523.9 1000.56952 9100.0 1001.56934 2659.8 1163.62878 1312.0 1164.62646 406.1 1265.15930 274.7 1327.51709 338.2 1368.78430 345.1 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:3700 PEPMASS=667.177185058594 RTINSECONDS=20.448865 CHARGE=2+ SCANS=33 129.10312 396.6 149.04562 453.0 156.75502 253.3 167.05591 2077.7 173.12936 355.3 221.08348 337.5 224.39027 306.5 225.04285 2003.0 239.09535 1644.9 285.00992 1286.6 299.06125 1308.0 303.02042 462.5 341.01816 1145.3 342.99643 318.7 355.07077 3212.9 359.02921 17115.1 359.08084 391.6 360.02808 1778.0 373.08200 512.2 418.99487 528.5 429.09167 2776.5 430.09058 304.7 667.36584 1266.7 717.35510 1120.5 784.99115 226.9 876.87756 260.6 1184.58948 439.4 1333.91492 332.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:11709 PEPMASS=671.317932128906 RTINSECONDS=77.470712 CHARGE=2+ SCANS=34 120.08146 2206.1 121.08385 307.7 129.10234 1948.3 136.07558 523.7 143.11830 384.9 147.11285 346.8 155.08195 409.4 175.11880 1182.5 183.14972 567.7 185.16455 300.5 187.14442 373.7 199.18114 433.9 201.12361 382.7 205.04332 293.8 211.14447 355.3 215.13980 296.8 219.14920 1440.6 224.10402 409.7 224.60101 273.1 227.17809 328.8 229.11964 350.7 252.09802 1736.1 267.11517 311.9 276.16608 499.8 298.08746 289.8 298.14078 405.0 316.09692 36779.0 317.10065 2739.8 334.16565 438.7 349.15796 320.0 359.20206 341.9 371.16940 459.3 389.15750 227.2 394.18475 228.3 411.22247 364.2 423.20328 334.7 435.17102 20261.9 435.22748 257.3 436.17233 2226.6 445.27924 330.7 463.16611 18153.8 463.24072 537.0 464.16785 1862.4 470.23938 1666.4 486.29578 1049.3 498.23499 485.7 534.15320 495.6 534.23956 9605.4 535.24048 1015.7 543.28851 307.9 562.23486 6661.9 563.23883 1047.7 570.27185 481.2 576.29919 406.5 586.29559 950.3 603.21375 613.1 603.32690 24428.0 604.32922 3453.3 650.29840 597.0 667.32587 31456.2 667.43176 658.4 668.32904 5293.6 669.31738 803.0 671.37183 4735.8 699.38098 327.5 716.41248 11298.6 717.41168 1929.5 762.39319 291.6 763.37677 333.3 764.68945 259.6 780.40997 13385.3 781.41547 3231.9 810.39948 397.0 815.48505 2031.6 816.48181 360.0 879.48132 2452.7 880.47235 431.2 962.54346 1619.9 1026.54260 1141.5 1320.30457 379.9 1387.98828 311.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:11955 PEPMASS=704.399169921875 RTINSECONDS=79.416214 CHARGE=2+ SCANS=35 103.50297 3386.8 112.40227 858.9 120.08136 8099.8 129.10321 1197.9 137.05807 882.2 147.11320 1297.3 162.09180 3220.4 169.13428 10400.1 172.05945 841.8 188.28853 879.1 197.12894 12367.8 199.07170 1518.8 207.09618 1043.5 207.11339 63445.8 207.13599 1560.5 208.11690 3510.0 215.13982 5756.0 233.16620 1664.5 234.14685 4281.8 235.08125 1809.6 235.10847 72862.6 236.11147 2101.0 243.13470 20122.1 261.16046 3758.5 262.80377 933.9 280.16608 1213.4 289.58679 833.5 303.17203 4408.6 305.10956 3821.0 305.18341 5260.2 310.21439 4474.5 311.66226 911.3 318.18274 6486.4 330.18088 3572.6 346.13962 1525.9 348.15491 764.0 348.19272 29559.7 349.19650 1629.4 364.14951 1735.4 367.23669 1384.6 389.21884 3322.5 390.20041 885.9 401.22070 1113.4 418.20660 1565.6 418.26471 9436.2 449.24026 1736.4 459.22665 1238.1 466.28375 15107.5 466.78656 4849.4 477.23682 5765.3 478.26807 1693.7 486.30872 4068.6 514.30341 8358.4 565.33832 4802.4 585.34540 1295.8 599.39386 3260.5 622.35736 25170.0 623.35345 1472.4 625.34387 1159.7 627.38794 7553.1 643.34369 1191.0 670.42761 1226.0 698.42645 6918.0 735.44257 23046.1 736.44501 5399.0 785.45837 1237.4 803.45135 1030.2 827.45599 1689.3 834.51007 5087.5 913.54926 3504.5 931.56439 94976.4 932.56769 22932.7 933.55579 1856.4 1042.59534 6534.9 1043.58264 1662.7 1060.60498 16025.8 1061.60486 4454.4 1173.68945 11694.3 1174.68286 1806.8 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7900 PEPMASS=708.9052734375 RTINSECONDS=48.275712 CHARGE=2+ SCANS=36 101.07163 5619.3 110.07214 314.7 110.16429 1207.1 110.17368 746.8 110.27699 365.7 120.08129 1358.6 128.42908 244.3 129.06610 377.0 129.10229 565.6 136.07600 2115.6 147.11359 285.5 157.13390 1535.1 159.07750 236.4 169.13318 1095.9 173.12955 2335.6 175.11920 1174.5 180.10225 316.7 185.12910 3918.9 196.14453 584.1 197.12946 1967.9 200.10313 1989.7 201.12384 1188.3 202.15585 291.1 214.15561 2445.7 232.14182 483.9 242.15051 1257.9 247.86732 338.7 247.89331 324.1 285.19186 428.7 291.20361 217.5 305.07761 310.6 305.11459 1010.4 313.14600 515.0 313.18774 19401.5 314.18912 1723.0 341.18109 308.6 345.22476 395.2 398.27457 1130.7 426.20938 231.9 426.26956 1743.2 484.23685 273.7 496.26697 3019.2 496.76535 415.4 508.28525 381.7 546.30078 1075.6 579.32587 1688.2 647.30756 453.5 693.37720 384.5 708.39362 2192.2 709.37042 508.0 716.40472 387.2 726.35028 275.3 795.40417 2791.9 796.40216 471.1 815.48694 283.1 828.40808 333.4 851.43854 590.9 894.45935 1029.4 922.45477 1071.6 952.49750 467.8 969.98663 1010.5 970.48328 312.9 973.51764 297.2 974.48743 448.6 991.52368 41327.1 992.52631 10729.3 993.52869 1369.8 1097.54163 270.1 1104.60632 3752.6 1105.58960 1083.2 1232.65649 523.3 1332.66565 334.2 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10509 PEPMASS=710.361877441406 RTINSECONDS=68.002364 CHARGE=2+ SCANS=37 102.05534 875.8 103.05445 3196.9 112.27901 1648.2 118.75315 759.3 120.08131 75120.3 121.08444 3110.5 129.10226 1397.6 130.08589 901.6 147.11249 4067.3 183.14981 11421.8 185.09241 1180.2 191.11751 1273.7 211.14493 5774.9 213.08661 4168.1 222.80450 1312.3 222.82626 888.3 227.10439 5021.6 258.14319 940.2 263.10260 3583.8 267.14966 47202.1 267.17322 863.1 268.16229 5115.8 276.15533 1277.2 295.14474 12393.7 305.08829 853.6 305.12292 1001.1 307.15814 655.8 326.17105 4069.3 337.18317 830.4 353.25443 4389.4 355.19977 1794.0 360.15454 999.0 363.20505 982.2 373.20886 36442.2 374.20981 3183.3 381.25122 3422.2 383.19089 4566.0 388.15393 849.2 410.17175 14933.4 411.17242 1391.9 428.21823 2268.1 452.28647 3769.9 468.28030 1047.3 470.22632 959.3 478.23334 1559.6 488.23932 6244.0 496.27551 3647.7 505.78085 12387.0 506.28113 3058.5 507.22348 2917.9 523.32397 1402.0 559.27411 7558.2 567.31189 3391.8 630.31079 15935.0 631.30878 2803.7 638.35266 18345.7 639.35693 3221.6 677.32642 890.3 710.43799 2905.4 743.40063 5895.2 744.39740 1168.4 753.38104 6028.5 754.37964 776.5 790.40961 1350.4 800.41748 32534.2 801.41913 5797.4 802.42511 868.5 835.02496 775.4 864.45215 1192.5 913.50244 11517.6 914.50024 1278.9 992.54169 1151.9 1010.55438 50351.1 1011.55908 15139.4 1012.55243 997.9 1125.58093 24242.9 1126.57788 6797.0 1127.57764 833.8 1268.57483 831.2 1272.63293 3506.4 1309.62354 794.7 1332.58777 1751.2 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8553 PEPMASS=717.392395019531 RTINSECONDS=53.218356 CHARGE=2+ SCANS=38 101.07161 5519.7 103.05480 308.7 103.21950 235.5 109.83347 659.2 117.72617 928.0 120.08131 12294.8 121.08449 296.0 125.44274 296.6 125.45614 263.9 129.10231 1488.4 131.95485 303.9 136.07588 385.6 144.05499 254.3 155.08154 1671.4 172.10847 2578.8 175.11882 1753.9 182.09210 1043.0 183.07707 1049.8 185.16464 309.3 199.07147 1580.4 200.10385 3274.6 213.15884 316.5 217.08234 372.1 219.14966 18400.9 219.16971 342.0 219.17426 379.1 220.15237 1240.8 222.76202 482.4 228.13440 2608.7 232.14055 3961.7 247.11823 372.5 247.14458 7164.1 248.14677 555.4 257.12439 500.4 264.16919 433.0 276.13284 522.4 299.13568 408.2 299.17163 1094.5 305.08963 497.1 309.11862 1170.6 316.15244 311.4 327.12912 1204.2 327.16672 1979.7 328.20074 344.9 345.22455 3487.2 347.21005 345.9 357.19330 471.4 359.17191 268.4 375.20322 10248.0 376.20132 1073.2 385.24530 285.5 438.16391 2408.4 446.23886 1583.6 455.18811 548.1 456.17538 1797.8 458.24234 480.2 458.30838 3078.1 503.26242 396.2 529.34845 2882.2 555.24585 926.1 576.31439 1795.1 576.80969 497.7 585.31836 13264.0 585.81885 4573.3 586.31635 581.9 616.27271 532.5 616.37927 13431.2 617.39252 1989.9 642.27734 303.5 695.29462 410.9 715.44867 9147.7 716.44989 1762.4 716.88556 552.9 717.40094 2918.3 718.38239 556.6 844.49133 6134.1 845.49335 1561.4 931.52252 7836.8 932.52234 1644.9 970.52539 1280.7 971.50958 385.2 988.54456 28704.6 989.32172 302.4 989.54803 8003.7 990.52802 394.5 1003.55481 518.9 1041.57068 1544.5 1059.58203 28437.2 1060.33704 423.9 1060.58472 8393.3 1061.56445 568.3 1169.62317 1803.5 1170.61853 4862.2 1171.60400 1484.7 1187.33997 416.4 1187.64136 11515.3 1188.64453 4314.6 1334.62817 545.2 1359.61121 284.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7690 PEPMASS=726.927856445313 RTINSECONDS=46.683368 CHARGE=2+ SCANS=39 105.94463 1117.3 105.95334 805.0 114.06271 244.7 120.08167 1052.9 129.10294 1427.1 136.07619 338.0 147.11337 408.9 173.12898 9877.5 175.11934 266.0 187.10889 1014.9 197.12766 284.9 201.12398 12836.2 202.12741 311.4 212.10385 390.3 215.13872 286.1 223.22440 442.6 246.18260 303.3 260.18967 328.6 266.15024 289.2 270.14636 909.8 282.18127 1847.8 284.16193 1093.4 300.19241 3075.1 317.21701 284.4 351.20569 324.6 365.21945 2782.3 366.22507 277.7 369.21420 12696.2 370.21857 1269.8 383.23151 2845.3 387.22559 3391.9 401.24402 266.0 430.30103 505.9 454.30356 380.5 464.28735 1377.8 468.76282 420.3 472.30908 437.5 477.27805 3279.1 477.77707 367.3 482.29868 1776.6 506.23941 380.5 519.52032 247.8 524.24878 361.7 533.82019 519.5 609.32770 339.8 620.30554 484.7 621.28870 322.5 637.33234 1286.9 677.84021 274.6 680.37714 322.5 685.42719 1072.8 690.35803 492.5 691.34430 1333.0 697.87067 335.5 703.86304 999.9 708.36682 1646.4 712.85931 1103.1 718.86780 340.0 726.41895 1957.3 727.39514 398.9 727.87158 3314.1 742.45148 2015.2 789.41107 348.7 790.41528 328.1 791.41736 307.2 807.43927 1894.2 808.43158 365.7 856.48633 1427.7 935.52820 536.3 936.51410 1199.1 953.54425 30625.9 954.54559 8720.3 955.54388 978.3 1066.63208 1627.3 1153.65845 3423.5 1154.65503 1078.7 1252.71924 1293.3 1253.73865 331.9 1340.76624 361.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7991 PEPMASS=727.418762207031 RTINSECONDS=48.939711 CHARGE=2+ SCANS=40 106.05368 2198.1 106.06303 1867.7 106.16599 453.5 119.99098 407.4 120.08144 931.9 129.10297 2033.6 130.08737 717.6 147.11314 972.5 173.11205 514.2 173.12901 18834.6 174.13164 786.6 183.11287 513.2 187.10811 2295.7 197.12889 619.5 199.14568 562.0 201.10251 585.0 201.12407 31054.3 201.14136 427.7 201.14610 558.0 202.12677 855.1 213.08879 535.3 238.61894 716.6 238.64284 585.9 241.19350 544.3 246.18027 550.5 252.13417 454.5 255.17159 675.3 266.15024 966.1 268.16675 852.7 269.18759 767.4 270.14502 2027.1 282.18137 5149.1 284.16028 3046.8 288.15646 606.2 296.19620 503.0 300.19235 8299.7 305.11514 514.9 317.21924 715.2 337.39017 391.1 351.20276 1821.5 365.21970 6984.5 368.25778 829.3 369.21414 29412.9 370.21594 3146.7 383.23053 8501.5 387.22522 6970.3 388.22989 491.2 401.24051 718.5 430.30182 645.6 454.18637 433.4 454.30264 1891.2 464.28799 4123.9 465.28839 471.0 472.31262 704.7 477.76865 7886.3 478.26938 2238.1 482.29886 5755.6 500.30344 609.2 501.34073 487.4 507.22037 1681.1 525.23267 2017.6 534.30450 687.9 596.34894 606.8 610.31976 1673.3 612.29675 445.5 620.30341 774.6 638.31628 4560.1 681.35846 499.0 685.42780 2202.1 691.34088 843.8 709.35480 5977.4 710.35901 735.5 727.43878 543.9 742.29950 607.5 742.44739 12520.2 743.45044 2277.2 780.42786 900.7 808.42432 7404.4 809.42120 1731.7 811.47357 508.0 826.43048 856.7 857.47131 4996.3 858.46979 769.1 936.52289 5236.8 937.52118 1853.4 953.54651 2850.9 954.52887 76220.2 954.71350 1229.9 955.53143 19061.3 956.55011 2772.2 1067.60999 2018.3 1068.61682 570.6 1154.64954 5533.0 1155.65002 882.6 1253.70862 2216.3 1254.71436 492.0 1328.61060 501.6 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:4499 PEPMASS=733.382202148438 RTINSECONDS=23.6346 CHARGE=2+ SCANS=41 101.07168 1644.0 110.07168 305.5 120.08141 593.9 121.06910 249.5 127.08705 253.6 146.70508 241.1 155.08189 565.9 158.96451 285.9 175.11917 2812.5 176.10753 282.4 186.08813 1031.9 188.08902 272.2 189.71609 238.3 203.45718 255.5 221.12877 8295.1 249.12434 2157.3 261.12527 272.3 262.41626 268.4 266.11703 276.1 276.13535 921.5 304.16208 419.8 305.10736 669.8 313.83163 285.7 333.15265 247.5 359.17377 470.6 361.15161 1256.1 377.18478 911.5 389.18985 317.4 403.23038 460.1 419.73172 1767.7 434.20374 1417.4 458.20013 307.0 500.22012 270.7 516.78430 8567.0 517.28583 3070.3 531.29022 1880.1 545.29510 5375.2 545.79657 1855.0 600.31897 3229.4 600.81354 7212.8 601.31543 2442.1 601.81268 288.7 609.32214 1722.5 609.82654 375.2 644.37646 477.7 648.80554 274.0 665.33899 507.6 682.85742 1448.2 683.36627 991.6 701.39758 5637.8 702.39655 1137.8 724.37878 551.3 724.87048 1791.3 725.37524 454.2 733.38318 14072.5 733.88293 5465.6 734.38672 1264.3 737.37292 481.1 765.36853 433.5 805.35583 271.7 822.39661 452.1 838.45093 2359.3 858.44965 233.5 935.50623 7110.9 936.51105 1767.1 1015.52673 353.5 1032.55786 5799.2 1033.56934 1492.2 1089.58276 10183.1 1090.58350 3092.5 1091.58191 284.1 1112.55420 276.4 1162.57739 334.4 1178.93347 276.9 1200.62585 996.0 1217.64368 2303.3 1218.64453 532.6 1291.65198 520.8 1328.15381 522.4 1328.58032 307.4 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8415 PEPMASS=770.393737792969 RTINSECONDS=52.15413 CHARGE=2+ SCANS=42 120.08131 14912.3 127.06218 480.0 127.94745 897.9 127.95778 837.0 129.10280 1017.1 136.07594 1730.1 140.78137 493.6 145.94328 434.5 159.09200 500.1 165.10248 1921.9 175.11942 4491.2 184.10869 883.4 185.09227 1732.1 187.14429 2435.2 197.12889 540.2 202.11969 1890.1 204.21388 443.0 212.10350 6114.4 213.08772 2026.2 215.13956 1486.1 227.17760 491.2 230.07823 816.3 230.11453 4403.2 233.13904 723.3 233.16537 19657.8 234.16849 601.1 246.15622 2315.0 253.09732 850.3 259.10806 785.7 261.16107 7807.8 262.16144 462.1 276.13556 6427.4 278.18677 513.2 280.16565 1764.1 298.76166 416.6 300.16455 533.8 305.10330 1536.5 308.16077 952.0 317.19315 4961.4 325.18802 1649.8 334.12067 553.3 343.16064 525.1 343.20148 754.7 359.17371 3325.6 365.12030 419.7 377.18161 1912.7 388.15524 433.7 389.22147 5384.6 440.21707 855.0 445.25000 653.7 446.23785 472.4 462.27582 515.2 463.22754 579.0 472.25760 6667.3 473.25800 946.4 480.18335 781.4 480.25772 16597.4 481.25870 2351.8 490.27170 3689.7 493.21359 526.8 502.27884 501.8 578.25604 594.6 585.34503 710.5 595.28418 10691.1 596.28717 2061.2 605.28082 458.3 622.30603 2414.0 622.79688 601.3 623.30023 924.8 631.31396 10619.0 631.81415 3172.7 650.31995 616.9 668.33105 875.7 696.33032 955.3 696.83337 534.5 708.36829 5718.7 709.36652 1046.4 770.38635 801.2 787.36383 536.7 805.38245 783.2 822.41467 15806.5 823.40906 2791.7 919.43964 490.7 920.40820 2719.6 937.43970 35919.6 937.65912 808.5 938.44696 9836.9 948.42114 1595.3 1033.49146 622.6 1050.52490 18767.5 1051.52185 5435.7 1107.54187 925.6 1133.55933 946.7 1134.54553 974.3 1151.57397 32217.1 1152.57202 10168.5 1153.57031 880.6 1226.62830 454.0 1244.57544 1943.4 1261.60645 2612.1 1262.60339 7957.7 1263.59399 2520.0 1279.63208 8942.9 1280.63489 3102.6 1426.69482 571.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7293 PEPMASS=774.349060058594 RTINSECONDS=43.680046 CHARGE=2+ SCANS=43 115.08715 26489.5 129.05554 2577.7 129.06653 1768.2 129.10260 3823.6 129.16736 1091.8 130.08684 1947.1 136.07622 950.7 141.06693 981.9 143.08195 43205.3 147.11296 4309.5 155.08235 1434.0 173.09189 1952.5 181.06007 1155.2 185.09169 1519.4 199.07108 3786.3 199.10815 9884.1 201.08775 6396.2 213.08696 1605.1 217.08223 1730.3 222.55099 1138.8 227.06650 10935.7 227.10338 16815.9 228.10353 732.5 231.98540 801.2 240.10048 900.1 244.12936 3094.9 245.07716 17311.9 248.16122 11149.9 249.12358 1286.3 272.12512 9254.5 277.12009 1776.4 298.10556 1178.8 305.11264 1926.4 316.11447 13490.2 324.11957 1452.4 342.12991 5133.3 344.10507 1485.5 346.18109 783.5 374.17096 7121.9 378.16693 1728.2 387.15091 12139.5 388.15558 956.1 411.22510 10456.0 412.18213 945.7 453.16501 1670.0 475.21344 837.4 484.20258 922.8 489.20084 3081.2 503.21439 6642.3 533.75952 1298.2 558.29523 10216.6 572.27203 5341.7 572.77240 1242.6 581.27844 38186.5 581.77863 12239.4 586.25140 4324.9 604.26257 3599.3 618.24084 1836.4 638.79669 1508.7 659.34247 15532.6 660.34302 3620.7 719.29065 1668.6 723.33832 1806.5 733.31567 4758.5 751.32831 6962.1 765.86096 1292.2 770.36993 1593.6 774.39966 1014.5 788.38879 15622.3 789.37836 3195.8 914.39526 4436.4 935.45288 27454.7 936.45789 8226.0 1015.45068 1182.7 1046.47314 3839.1 1047.48389 1936.1 1064.49744 16825.4 1065.48999 3475.9 1066.51111 1944.4 1075.55798 964.9 1125.51965 1118.9 1143.53748 5191.0 1161.24683 1672.0 1161.54944 75346.4 1162.55225 29031.1 1163.55688 3813.7 1276.57239 18220.8 1277.57764 7426.4 1278.57971 1022.6 1292.60828 966.3 1335.98608 3245.7 1387.62573 2535.5 1405.61841 6542.0 1406.62439 1513.0 1430.55872 911.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8056 PEPMASS=782.413879394531 RTINSECONDS=49.440507 CHARGE=2+ SCANS=44 112.49940 2372.1 112.50938 1760.8 112.61965 441.8 120.08128 6045.6 129.10289 797.8 131.11806 2034.6 136.07596 8531.2 143.62244 432.4 147.11177 481.4 173.12836 863.1 175.11935 2125.5 183.14934 1983.2 208.10901 518.6 211.14438 1002.4 222.67342 498.0 225.12553 1507.9 242.15099 7268.6 246.15836 541.8 249.16032 2882.4 253.12410 790.5 253.14972 871.2 272.90756 437.7 277.15527 1647.9 283.14462 31460.2 284.14908 2947.8 294.17999 736.5 298.17685 1963.3 305.10538 551.3 311.09799 833.4 311.13971 40573.0 312.14346 3118.7 317.19339 634.6 358.19037 496.3 379.20660 554.1 388.22781 3025.0 405.21524 2224.2 406.21313 740.1 424.22272 7452.3 425.23120 642.6 433.20877 534.2 439.19815 647.8 441.25003 3642.0 506.27969 500.9 506.77512 3879.2 507.27560 900.6 517.27448 537.7 552.28394 945.1 561.80060 10452.1 562.30225 2033.7 618.32233 619.2 698.35248 433.1 715.37524 14001.6 716.37817 2636.7 782.38800 858.0 783.41272 497.8 802.40906 11235.2 803.41296 1724.4 838.41772 601.1 915.49127 6057.8 994.53687 1033.5 995.52686 1719.7 1012.54462 88820.6 1013.54810 22596.8 1014.54572 2833.7 1029.89221 524.8 1122.59167 2197.2 1123.57898 7584.1 1124.57019 918.9 1140.60620 10730.5 1141.60022 3670.4 1218.64270 569.2 1253.67883 4229.3 1254.68970 1019.6 1335.13452 567.5 1335.54541 568.8 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8314 PEPMASS=787.424499511719 RTINSECONDS=51.389356 CHARGE=2+ SCANS=45 113.61295 3825.0 113.62314 2683.9 113.72552 892.7 113.73344 664.4 120.08138 7040.4 129.10327 761.7 131.05536 522.9 131.11855 1369.1 136.07600 10018.8 155.81012 537.4 175.11919 1005.8 183.14999 2057.8 195.46400 565.0 208.10800 879.9 211.14478 2256.9 225.12468 927.1 242.15076 10125.0 249.16127 1403.6 255.62782 720.0 255.65288 536.9 277.15582 3259.7 283.11813 745.8 283.14474 38449.4 283.18063 961.4 284.14810 4032.4 294.18280 689.1 305.08557 1221.7 305.12030 1017.5 311.09793 1127.0 311.13965 49966.3 312.14227 5325.4 322.17468 802.1 339.20309 3993.1 379.20386 1360.5 388.23138 3876.7 405.21405 3740.4 406.21338 1112.0 406.71820 18280.8 407.21793 3464.8 420.75296 596.4 424.22421 14004.5 425.22388 946.6 433.21005 1142.4 439.20184 765.8 441.25174 6163.4 521.27588 690.4 552.28333 2508.7 566.81006 7031.1 567.30829 2946.5 614.84753 650.4 620.34747 689.0 638.30609 675.4 649.34320 776.0 690.66211 1324.6 715.37457 6151.0 716.38232 625.9 723.35327 690.1 762.42590 843.7 787.39172 763.4 795.40271 3069.6 796.39905 726.0 812.42908 43278.1 813.42993 11360.6 925.50983 5112.8 926.51459 1239.9 1005.54443 728.1 1022.56586 122267.1 1023.38458 701.3 1023.56769 31885.0 1024.57104 4164.4 1133.59338 6547.3 1134.58337 1131.8 1150.62732 5926.1 1151.62622 2733.3 1175.59778 764.0 1176.54675 677.5 1263.71240 4444.6 1264.70068 1161.8 1325.87244 1126.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9662 PEPMASS=828.393127441406 RTINSECONDS=61.484593 CHARGE=2+ SCANS=46 120.08111 3054.7 129.10266 4248.1 130.08626 1260.0 136.06203 1747.5 136.07419 2027.4 147.11327 4026.4 148.04253 1315.9 159.09198 1240.9 162.05858 3380.1 185.05615 629.3 190.05383 65638.1 191.05646 2432.7 197.12917 14474.5 198.08684 684.9 200.13887 627.2 201.12408 725.5 214.12051 647.5 215.13959 18035.7 216.09895 4049.6 216.14142 564.1 218.15065 12422.9 222.55864 2018.8 225.12340 2141.3 231.09718 717.4 234.12456 1068.4 243.13400 3127.9 255.09808 11998.0 262.11710 2305.2 291.16653 658.7 300.15628 1267.5 301.08377 689.5 305.10791 1128.7 308.16086 3584.9 311.17398 604.7 315.16599 3382.2 319.05334 1242.2 319.09662 49032.5 319.13092 817.0 320.09793 2892.9 322.17532 588.4 326.17163 11686.7 329.18286 1188.5 331.23553 6000.7 340.18689 1043.5 344.18329 4654.6 350.13483 2751.9 368.18018 2373.8 386.17517 2182.9 398.20682 971.1 402.27228 10572.1 403.27454 866.9 404.18661 13186.0 410.19464 797.3 414.17120 763.1 416.21594 850.9 423.18790 737.5 428.25055 1144.0 432.11462 521.6 432.18048 16690.3 433.17780 774.1 440.21445 983.9 441.20190 684.4 444.21103 751.7 458.22870 762.5 469.23022 3344.6 479.17737 1065.8 509.18887 2835.3 511.29391 889.4 515.21973 6963.9 517.29742 5883.0 518.30414 595.1 527.24530 606.6 533.22900 9550.2 534.23340 700.1 539.28595 933.4 545.26575 590.0 552.22827 657.6 557.29333 2378.5 562.21478 2217.2 564.27661 649.9 565.26526 1053.4 580.22693 6484.2 608.25348 756.5 619.27026 796.3 623.30896 602.7 629.26251 2561.9 630.25885 658.2 647.28302 3369.9 647.78967 1034.0 665.30670 947.4 675.29865 1073.8 680.36407 11527.5 681.36621 2357.6 682.34210 5242.6 691.30530 751.5 693.30762 2808.5 701.32074 777.9 728.32654 967.7 729.32837 606.0 746.34058 14435.0 747.34662 3200.5 748.33417 721.2 764.35052 2588.0 776.31342 1045.3 787.39606 925.8 787.89001 1023.9 791.38580 805.3 793.34021 2286.4 809.40698 9578.0 810.40527 2122.3 812.35895 656.5 823.34045 1005.8 828.48389 8695.9 859.35541 720.2 876.38135 2310.9 877.36761 794.5 894.38214 3500.7 910.45355 44103.5 911.45740 9716.7 912.45721 733.1 990.44391 1325.0 991.47070 696.2 1007.47235 1328.1 1009.52740 13538.7 1010.51819 2898.5 1045.47839 633.4 1061.52856 2326.8 1078.49915 699.2 1105.55701 737.6 1106.54810 2081.5 1119.48364 769.7 1123.56531 20358.8 1124.56580 5025.9 1125.56091 893.1 1180.55652 784.1 1196.51294 1166.9 1206.59521 1161.9 1207.59045 5138.9 1208.59570 694.0 1224.28955 925.0 1224.61353 45142.2 1225.61230 14100.8 1226.61389 1206.6 1235.60071 931.1 1293.56226 2163.8 1294.58105 967.5 1320.66040 1051.7 1337.70447 5501.1 1338.70374 1326.2 1448.73145 1272.3 1449.70471 1314.9 1466.74524 9474.9 1467.75232 4565.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9651 PEPMASS=878.439575195313 RTINSECONDS=61.403052 CHARGE=2+ SCANS=47 129.10280 341.4 132.83925 2298.7 132.85237 1588.6 132.95108 598.2 132.96118 588.5 136.07600 586.0 161.09294 314.9 175.11938 1714.7 189.08740 415.0 209.09209 342.1 217.13394 8276.1 218.13690 618.6 222.40570 477.6 222.42647 430.9 233.12901 345.1 245.12900 11936.9 246.13139 470.7 261.12524 303.5 262.15576 5475.0 268.13013 1802.6 276.13477 2284.3 286.14444 414.8 291.13895 302.4 298.88815 529.2 298.92194 486.2 299.13632 510.9 303.17801 1531.8 305.08072 351.4 305.11694 573.3 345.19351 1441.8 355.17728 547.6 373.18777 23735.5 373.24347 600.2 374.19031 2322.6 405.21222 489.0 415.20020 646.9 416.26022 312.3 432.22711 360.2 433.21078 1412.0 450.23953 325.7 473.28702 3143.1 508.22186 418.3 516.25281 321.1 525.24792 1789.2 526.23517 533.9 543.26135 1510.6 544.25806 358.7 561.26770 683.0 570.22803 482.2 576.26636 358.9 588.23553 577.1 593.41687 446.0 598.31500 1976.4 598.81592 412.6 620.35321 4544.8 621.41138 581.9 653.33606 4910.6 653.83795 2264.3 662.34265 1063.3 681.76367 333.1 709.28662 335.3 719.42377 3546.6 765.82678 314.5 775.89185 1785.4 776.39410 383.0 784.40173 4173.1 784.90814 1654.0 839.46265 405.8 840.47095 441.7 848.46326 2106.0 849.46692 407.7 878.45416 2385.3 935.49780 5212.5 936.49432 674.6 986.54108 622.6 1021.50928 356.2 1098.56140 3541.3 1099.58655 1177.7 1177.59802 621.3 1178.58606 573.3 1179.59595 362.4 1195.61377 71571.1 1196.30408 461.7 1196.61560 22880.3 1197.61670 4948.7 1201.68103 349.9 1305.65063 529.8 1306.65454 3153.9 1307.65186 1131.5 1323.67456 6312.2 1324.65857 2178.9 1325.67847 418.9 1470.75195 3599.4 1471.73901 1258.7 1567.79517 2270.3 1568.78711 477.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:13400 PEPMASS=944.501770019531 RTINSECONDS=89.522208 CHARGE=2+ SCANS=48 136.07591 457.8 143.08194 1949.5 143.40100 1224.5 143.41472 574.5 143.51311 595.3 155.96570 364.4 175.11975 2682.8 183.15002 313.8 185.12883 1539.7 199.18112 639.4 201.12395 1389.3 211.14450 2162.0 220.92148 284.0 227.17537 640.1 229.11853 3254.9 235.49628 358.0 246.15729 3141.2 256.16693 3287.3 258.10880 329.0 277.11911 607.2 297.18140 360.2 298.21243 464.2 300.15564 6524.2 301.15839 571.8 324.22754 1130.8 325.18951 420.3 326.17090 457.5 341.25485 405.8 342.20325 4187.6 343.20459 619.8 353.18124 1122.9 359.24057 3194.5 360.15512 450.2 368.21738 466.2 371.19287 17019.3 372.19849 2294.7 385.24429 1424.4 390.19995 341.6 406.16382 328.6 413.23972 4893.5 414.24759 561.1 438.27155 1455.6 439.25739 4139.2 440.25851 566.8 455.28220 416.8 456.28293 5653.8 457.28580 1270.7 466.26608 1905.1 472.32352 1354.4 473.24426 337.7 481.30777 388.1 484.27774 15120.2 485.27737 3342.4 518.25714 554.3 526.32068 1195.2 552.33905 1562.5 553.33862 517.5 569.36053 1939.2 586.37189 3684.6 587.37183 672.7 597.36267 2849.0 598.36932 442.5 603.35077 402.7 631.34619 1483.0 647.31409 451.0 715.41425 3968.3 716.41504 1595.9 744.43433 391.7 745.42261 435.6 760.39020 551.0 776.35272 387.8 819.36157 324.2 828.49365 2688.5 829.50464 1212.2 873.46246 489.8 885.51672 13444.5 886.51746 5461.4 887.51312 1253.6 889.41394 403.5 917.47076 339.0 944.52856 2143.9 988.52545 367.6 989.00146 666.1 989.51038 452.6 996.55682 1264.5 997.54578 511.3 1002.51642 432.3 1004.42426 386.9 1014.55939 10971.3 1015.56219 5258.5 1016.56036 572.5 1059.53967 459.7 1125.59351 1571.5 1126.58521 589.7 1143.60193 13440.3 1144.60461 7228.0 1145.60303 1360.1 1254.64832 528.8 1272.64832 1319.9 1273.63904 1683.2 1274.63892 434.1 1290.67261 36635.5 1291.67273 22789.4 1292.66919 4530.0 1386.74060 919.9 1403.38745 443.4 1403.75696 11939.1 1404.76245 8637.5 1405.75891 2030.9 1516.84033 2680.3 1517.83447 1948.1 1631.85461 2287.0 1632.85706 1963.3 1866.90125 315.2 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10787 PEPMASS=978.0177 RTINSECONDS=70.224432 CHARGE=2+ SCANS=49 152.06873 6970.0 152.08305 2866.4 152.18007 4185.6 164.63365 2880.6 164.64696 1783.8 169.09779 2584.7 169.13388 3029.1 171.11401 1888.2 175.11952 7721.5 185.16551 1852.9 186.12434 34002.6 187.12737 1586.8 197.12883 1498.8 199.17937 1361.1 213.16098 5653.4 214.11951 22127.2 215.27139 1295.1 227.17500 1530.5 232.13972 1716.3 233.16550 28839.7 234.16920 2427.9 261.16025 41714.9 262.11954 38907.4 262.15201 1825.5 262.16519 2307.3 263.12430 5701.9 265.15442 1670.5 276.16727 129953.3 276.20190 2891.8 277.16998 10192.2 295.63574 2951.6 300.15598 11560.8 305.11121 2183.6 310.17801 2381.5 316.16635 3129.9 327.20413 21914.4 328.00375 1190.5 328.20694 3206.4 329.22510 2020.4 330.18323 2357.0 333.19461 2579.2 342.15021 1422.4 344.15967 2253.2 347.20999 1715.7 354.20511 1977.7 361.18768 48427.8 362.19119 8489.0 371.22711 1407.4 375.15912 2280.7 375.20361 138475.1 376.20724 22987.9 384.22726 6365.2 389.18051 5651.4 391.19470 15848.1 399.22589 2129.0 423.25980 1628.0 426.19913 2105.7 429.25137 24245.4 430.25592 4861.5 440.28903 8483.4 443.26700 5984.9 446.27713 51248.7 447.28085 12083.0 457.24490 10656.0 459.22363 2485.9 467.29108 1904.7 474.27249 74091.3 475.27371 16161.1 485.26172 1689.8 486.27130 5417.4 488.29169 6455.6 495.25952 1346.7 496.24643 2650.8 513.27124 5156.7 514.26947 8607.3 531.29761 6415.5 539.28723 7693.4 540.28296 1650.5 542.33405 12347.8 543.34271 2072.9 558.29431 2582.6 559.36145 8482.8 560.36774 2194.4 561.26733 1823.5 570.32727 6248.9 579.28070 2372.0 587.31445 24779.9 588.32318 2684.3 591.80957 9267.9 592.31274 7810.8 598.29126 1598.6 599.36145 3064.2 609.32355 2162.7 611.31384 1653.3 615.31635 3236.6 625.30292 2793.3 626.35699 2900.3 627.34454 8366.8 629.33679 2438.9 643.31616 13321.2 644.33716 52714.7 645.33984 13594.1 646.35187 2372.6 657.32422 2180.8 660.33929 14128.4 661.34027 5400.3 710.39178 1708.9 728.40179 8089.9 735.59766 1486.4 738.37177 1926.8 741.88116 2399.8 745.42938 2447.0 756.39240 13073.4 757.41656 19939.1 758.42517 5492.8 773.41974 17527.3 774.42621 6184.8 854.44714 1941.0 871.46637 60989.5 871.66187 2213.0 872.46783 20339.5 873.46326 2576.5 907.45966 6189.1 908.46320 3023.5 969.51843 2043.9 986.49463 24416.1 987.49261 9410.8 991.46710 1673.1 1018.49597 1581.5 1085.56702 8184.6 1086.55151 2666.7 1164.60449 6420.0 1165.59924 7905.9 1166.59619 5323.7 1182.61462 280024.1 1183.61731 156369.9 1183.93896 2387.9 1184.62061 27937.0 1185.61157 1774.3 1206.60083 2051.8 1293.64954 5719.5 1294.64941 5859.2 1311.66052 32251.3 1312.66223 22421.0 1313.65442 3103.3 1326.99768 2479.0 1350.67676 9275.6 1351.66516 11859.2 1352.65039 2031.5 1368.67810 188190.3 1369.68005 123512.1 1370.67932 28373.0 1371.69116 1878.3 1463.74487 2472.3 1464.76428 2622.8 1481.76392 89248.2 1482.76367 71257.8 1483.76013 17518.3 1484.77002 2248.4 1491.72522 2203.9 1492.75867 1599.9 1580.81396 9027.4 1581.83313 8450.6 1582.85400 1856.5 1694.86536 6976.5 1695.87256 6080.8 1852.91455 2067.7 1853.88611 1824.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6699 PEPMASS=414.25 RTINSECONDS=39.337184 CHARGE=3+ SCANS=50 86.09721 35918.8 87.10061 1015.9 91.88730 513.2 95.38361 579.8 97.10646 665.4 112.08733 767.0 113.38324 522.2 115.08704 2478.9 120.08134 978.7 129.10326 786.6 132.19814 643.1 136.07625 987.8 143.08173 1172.4 153.72769 512.1 156.11372 2072.6 157.11909 1272.0 157.13399 60269.8 157.14526 589.4 158.09235 2734.2 158.13686 3306.7 163.54927 472.6 175.11961 11780.3 185.12906 17713.2 192.36232 698.1 222.75188 878.6 225.68163 513.8 228.17039 546.8 253.16661 2946.4 256.16537 4001.5 270.19165 657.8 270.61255 557.8 271.17804 4304.9 288.20358 110154.2 289.20691 12501.3 301.14307 720.3 302.14517 3310.9 305.11124 1006.6 324.20508 674.7 344.97568 3151.1 373.17621 561.2 395.24149 906.7 403.23178 1107.7 404.43857 527.0 412.26877 2807.7 414.16760 1220.8 414.27094 24427.4 415.03485 4122.8 428.76239 529.9 457.77072 3818.5 458.27563 963.8 460.29562 608.9 493.29398 14723.4 493.79678 5814.6 494.29413 1240.1 514.27032 509.9 520.29980 1302.6 528.81329 62611.7 528.88269 1023.7 529.31482 28195.9 529.81519 5098.4 532.27332 942.7 575.31506 707.0 585.35522 6060.5 585.85602 2855.6 626.40167 2719.7 627.34839 2423.1 645.35608 3725.6 646.35498 753.9 654.39917 2800.2 671.41565 833.4 697.43384 4708.4 698.37939 9302.1 699.38910 2838.3 752.40314 896.6 769.42249 60736.7 769.58899 908.3 770.42493 20086.9 771.43176 3930.9 784.43604 2469.7 882.50861 7652.3 883.51080 2561.7 897.51465 2746.5 900.51495 712.8 1013.59955 660.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:4267 PEPMASS=489.257080078125 RTINSECONDS=22.914436 CHARGE=3+ SCANS=51 101.07172 35723.9 103.94816 3947.1 110.07216 5461.3 120.08134 74564.9 121.08507 4597.2 127.08698 37879.6 133.26729 3041.9 140.08170 3963.6 155.08142 26146.0 158.09560 14162.3 160.11230 3518.2 165.10211 6571.7 168.07713 13367.2 175.11974 35511.1 176.10768 14790.3 177.10248 15146.8 186.08946 4093.4 203.11899 3822.1 212.13878 6677.5 221.10971 8538.8 221.12895 319041.4 221.16539 4943.5 222.13268 29450.8 234.12340 4172.9 234.75873 3540.0 235.12027 4016.4 249.12428 32389.8 250.12749 5645.8 266.11386 21701.0 276.13528 6847.9 283.14026 6463.7 304.16229 13724.4 305.09045 6135.9 305.12570 6437.7 361.19843 3530.9 389.19315 6744.1 400.88123 4132.4 403.22900 15355.1 419.73068 38917.3 420.23251 13163.4 424.72141 16605.8 459.25409 6696.5 459.75589 5158.0 468.25671 20911.3 468.75858 6363.5 472.23029 27295.3 473.23492 6018.8 500.22501 7752.1 516.78375 95654.2 517.28528 39058.1 517.78699 5801.2 531.28894 30048.5 545.29443 94791.1 545.79700 37701.1 546.29236 5889.1 557.24854 6746.6 600.31689 61234.0 600.81238 186722.6 601.31305 87845.3 601.81390 21827.2 609.32397 7857.9 609.82373 5435.5 642.34259 4389.5 644.37518 21441.4 670.33594 6191.7 682.85577 5692.8 683.35883 3751.8 701.39581 100420.5 702.40289 27469.2 702.51147 3304.8 761.40277 5239.3 838.45453 48625.4 839.46979 23955.8 840.46063 3529.2 897.44373 3864.5 935.30219 6770.8 935.50629 121596.2 936.50952 48478.6 937.51074 7285.8 1027.50269 4650.8 1032.55481 13534.8 1328.91614 3532.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:3660 PEPMASS=503.575622558594 RTINSECONDS=20.310231 CHARGE=3+ SCANS=52 127.08702 2524.1 129.10280 867.2 136.07617 2085.2 149.04535 4916.0 155.08118 1126.1 167.05577 11345.3 168.05664 459.5 175.08694 1263.7 221.08456 1008.7 224.38878 242.2 239.09547 4614.3 240.09723 377.8 242.11465 332.5 272.13791 373.1 281.05133 3787.8 282.05167 346.7 299.06219 34182.1 299.09555 628.3 300.06262 5146.6 300.13339 1487.4 305.09439 277.9 341.01770 432.5 344.97702 6480.2 345.97623 1197.3 358.98267 341.4 359.02936 7643.5 360.02887 1277.4 367.83792 363.1 368.15686 450.6 402.28357 310.4 414.97305 310.1 415.03726 10757.2 415.10202 312.3 416.03772 3723.0 433.04688 920.8 503.10562 465.7 504.75262 360.3 553.27032 416.5 553.77649 235.5 562.28058 1555.8 562.78040 1263.1 564.81799 257.7 604.34869 378.8 643.36115 230.8 661.36310 3601.0 662.36316 842.3 677.82397 467.4 678.82098 407.3 824.42542 2854.7 825.42755 901.5 1008.46625 294.5 1026.49841 381.2 1123.56421 375.2 1432.54199 245.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8908 PEPMASS=511.949676513672 RTINSECONDS=55.747072 CHARGE=3+ SCANS=53 116.50530 860.6 120.08131 69853.4 121.08434 3381.9 129.10229 10716.2 130.08624 1487.8 136.07574 909.1 141.06587 783.7 143.11789 1865.0 147.11305 3245.7 169.13330 2844.4 171.11313 1163.0 175.77469 981.4 183.14972 9255.1 184.31873 808.3 185.09178 4722.1 196.06070 1035.3 197.12875 1329.8 211.14429 5937.9 213.08780 5772.0 222.74692 1510.4 235.10727 1176.4 236.16806 1199.1 263.10239 1054.5 267.14951 25476.5 268.16650 6808.7 275.20901 7160.0 295.14355 5003.4 305.08914 1190.6 325.22253 4407.8 326.17010 4038.3 331.74106 775.6 353.25525 1866.7 360.15482 1293.9 372.71515 1507.8 381.24954 1221.9 383.19223 6865.0 384.19366 893.7 410.17023 5652.5 452.28665 1422.0 470.22336 1066.4 471.26038 1327.8 471.32996 26437.1 472.33047 4172.4 496.27518 3433.5 507.22437 1529.4 511.29898 1257.6 514.31104 1313.1 530.26538 1491.5 562.83667 15629.8 563.34143 6138.7 567.31042 1812.9 586.35736 1638.7 611.35486 821.0 620.35431 6502.8 620.84912 1691.7 654.34772 3581.6 673.38806 10660.7 674.38727 3525.5 677.33221 9277.6 678.33301 1924.0 744.42664 20872.1 745.42920 5656.2 790.41254 3464.2 857.50739 4817.7 858.51251 1095.6 914.53271 24372.8 915.53674 6493.5 1027.62817 5992.3 1028.61841 1021.9 1124.65442 1484.6 1125.66406 882.7 1335.10156 1697.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7702 PEPMASS=529.628723144531 RTINSECONDS=46.761571 CHARGE=3+ SCANS=54 120.08149 6172.5 128.10739 5541.9 129.10286 9652.8 130.06508 1051.8 130.08664 4857.8 139.16927 692.3 143.11871 2523.5 147.11311 6187.3 155.08165 4027.9 155.11873 1397.6 158.36107 516.0 159.09203 2444.5 173.12895 81985.8 174.13232 4696.2 175.11937 1346.9 185.16531 1193.2 197.13058 642.8 198.12419 730.6 199.18048 957.7 201.12387 18505.0 202.12630 962.0 218.15027 4830.3 223.16188 1125.5 226.11900 5154.5 229.11900 714.4 244.13115 994.0 275.17252 3825.6 288.20374 969.4 300.16000 578.8 305.10684 892.6 354.21417 3072.5 359.16849 986.9 372.22510 31998.0 373.23068 4666.4 420.74146 802.3 432.25372 1029.4 444.25989 790.6 472.25253 3780.2 489.27783 4745.4 490.28275 743.1 501.27917 669.9 508.27698 770.5 519.29266 6807.6 520.29376 1322.4 529.31439 1177.2 536.31213 4739.3 536.80841 2565.5 559.69971 722.9 588.34583 1309.3 590.25110 646.0 593.82520 1155.2 637.33960 22027.3 637.84125 12498.3 638.34277 3327.8 654.39514 678.8 659.38391 2722.0 682.39349 2406.4 684.87439 2337.9 685.38055 2108.0 693.88184 53590.1 694.38397 33682.0 694.52032 995.3 694.88544 13249.6 695.38251 1013.9 705.37311 2308.7 743.41553 1158.0 743.91687 676.8 755.38831 2768.7 770.42395 767.4 774.41327 4389.6 775.41150 1430.0 831.46692 770.2 840.47656 2336.5 841.47620 977.7 868.47040 8852.5 869.46918 3422.5 874.45410 2554.0 875.46008 926.2 887.49786 704.1 902.11829 589.0 902.45135 3292.1 903.45154 1005.1 915.51520 4065.8 916.51361 770.9 987.54181 9304.7 988.55768 4639.8 1015.53851 19974.1 1016.54364 9812.3 1017.53528 1247.1 1169.60620 2844.3 1170.61267 1180.4 1212.65479 2668.9 1240.65759 4663.0 1241.64758 2692.5 1258.66504 763.7 1340.41943 856.0 1639.04724 748.4 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9552 PEPMASS=551.636962890625 RTINSECONDS=60.647688 CHARGE=3+ SCANS=55 119.04975 1636.9 120.08148 2454.2 127.17680 269.1 129.10269 5670.0 130.08694 1018.6 136.05865 290.3 136.07608 25892.9 137.07950 2256.5 137.56894 215.7 147.04437 428.8 147.11307 1123.5 155.08186 333.3 159.09233 357.7 169.13324 273.9 175.11876 831.7 185.16469 1155.9 204.13966 359.4 213.15900 325.9 215.13901 2143.2 216.13559 383.0 226.83377 245.2 228.17188 969.7 231.09854 1473.3 234.14571 1303.5 239.09453 300.2 240.09811 302.5 241.08379 526.8 242.11386 530.7 243.13475 3089.5 249.13023 300.3 249.16034 15300.6 249.18425 253.1 250.16389 2581.7 259.09348 4619.6 260.09634 414.5 277.15515 2887.6 291.16620 958.0 305.08459 397.1 305.12238 378.5 323.82809 251.7 324.19080 272.2 326.17249 1056.8 330.99387 372.9 342.20126 289.9 344.18579 263.8 354.16663 1815.2 355.17004 273.1 370.20789 916.8 372.17725 5325.4 373.18018 1213.0 388.21979 8625.6 389.22446 1571.5 414.27136 388.4 425.23987 395.6 445.57040 230.8 453.26355 1885.9 453.75983 1035.5 457.26291 427.8 457.85358 217.2 471.24576 932.4 474.28558 555.3 475.82593 234.6 485.26263 1047.5 486.26508 342.3 502.79016 328.9 503.29541 268.1 517.27429 333.0 518.29651 1205.8 535.29230 3515.9 536.29443 902.8 551.28076 225.1 559.33411 1236.4 580.14233 252.3 589.30994 431.0 614.85321 1164.3 615.35156 376.6 617.36389 283.2 620.30359 498.5 623.85449 2453.5 624.35968 1762.9 624.85297 294.0 646.33386 235.0 664.33307 4044.1 665.33484 1378.1 671.36755 322.0 679.37708 2717.9 679.87238 1897.9 680.37494 570.2 688.37952 7044.0 688.88104 5135.1 689.38208 1144.1 694.42395 302.2 704.34125 556.5 705.33777 267.5 712.42474 409.5 730.42975 289.6 744.92352 2779.9 745.42651 2985.0 745.92072 1527.5 746.42096 307.3 759.39874 313.8 777.41779 6071.1 778.42218 2602.6 841.47461 871.4 842.48535 364.2 887.50012 302.2 888.51318 311.4 905.51245 6196.0 906.51733 3293.4 907.50861 1001.9 935.94733 259.5 954.55182 421.5 971.53711 268.4 988.56342 407.3 1004.57886 2539.8 1005.57812 1345.6 1103.60852 286.3 1117.67615 260.4 1118.67468 311.6 1246.71216 358.1 1323.65894 1185.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:11598 PEPMASS=579.0134 RTINSECONDS=76.614338 CHARGE=3+ SCANS=56 120.08141 3349.5 127.08677 900.1 129.10266 1111.0 136.07607 490.1 136.36752 251.5 141.68164 245.4 143.11861 983.3 147.11314 970.4 155.08209 1538.5 157.13426 1169.6 167.05562 289.3 169.13403 1804.5 171.11290 465.2 173.09187 361.2 183.07568 310.8 185.12939 1594.8 187.10809 2171.1 191.11842 968.8 195.11348 296.7 196.14513 374.0 197.12924 1313.7 199.18095 1012.1 200.10312 1687.2 201.12384 341.1 204.13493 1768.5 214.15610 1390.1 215.10341 1303.4 217.13382 1161.8 219.11398 451.6 226.15559 1443.9 227.17570 1163.4 228.10133 275.4 229.11913 1582.7 242.15080 998.2 245.12843 1308.8 252.13409 503.5 254.15100 2071.2 261.16171 506.7 270.14514 3065.9 283.17685 362.0 286.14053 1281.2 299.06396 376.3 301.18771 6976.7 302.19043 883.3 305.09161 443.9 310.21347 949.1 313.18741 10510.9 314.19052 1425.7 318.18295 252.9 328.18652 377.8 339.23981 1348.3 341.18430 460.1 347.21964 388.5 355.07092 370.9 355.23718 587.7 357.06586 491.3 367.23386 1336.6 369.17737 320.4 369.28915 256.6 370.20929 302.3 380.23059 2101.1 381.24658 1125.4 395.23422 284.7 398.15411 338.0 398.23972 34264.7 399.24344 6549.7 400.24545 312.9 420.99811 290.3 425.23996 2091.0 426.27231 7333.8 427.27512 1230.1 438.26791 304.4 454.26968 274.5 466.27081 363.1 480.31955 990.7 482.26218 3830.8 483.29071 1899.3 484.29559 281.7 494.33777 374.0 509.30954 288.4 511.36148 1239.9 527.29993 487.9 539.35638 2919.1 540.35773 406.8 545.30939 6280.0 546.31091 1546.3 551.35620 345.4 579.24908 1208.4 579.33844 1155.2 579.41492 1292.7 581.33557 417.5 595.34534 1512.0 596.37860 4416.5 597.37878 1365.2 608.36969 413.3 616.34760 5964.5 617.35522 2121.2 679.41205 318.7 694.41425 435.0 715.41364 2316.0 716.41577 1518.8 766.94263 272.4 785.41962 997.0 792.49933 1954.3 793.50183 869.7 830.44415 4254.6 831.44983 2197.6 832.45013 346.0 836.48932 341.5 943.52808 2226.4 944.52014 997.4 986.50146 1354.8 987.50824 378.2 1020.61133 1144.5 1021.60559 426.4 1196.65674 303.9 1309.76770 242.1 1319.83972 548.1 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:12472 PEPMASS=640.669555664063 RTINSECONDS=83.443596 CHARGE=3+ SCANS=57 133.04305 4102.0 141.10339 553.7 158.09486 614.7 159.09190 2798.6 174.59569 588.6 174.61079 554.0 175.11931 6268.6 190.06380 752.1 197.12825 673.5 199.10793 2134.3 205.34976 449.9 218.05998 2322.5 219.14983 1023.2 226.11850 1955.4 227.10339 6773.6 228.10760 496.6 229.13101 777.8 232.11247 2935.9 233.13272 618.5 240.13463 2840.0 242.15005 1025.8 245.12825 917.8 246.15750 2643.1 258.12381 698.7 260.10712 1046.5 303.14886 654.1 305.09326 3695.7 317.12933 2015.3 329.93765 614.6 330.13181 491.4 331.14337 821.7 340.18741 4055.7 342.21664 620.4 349.71402 20824.4 350.21603 5756.5 352.29816 504.3 359.24100 4264.5 360.24768 511.7 366.20074 751.6 380.19632 4572.8 389.18530 1179.7 405.16016 4463.9 408.70712 2150.6 409.21219 514.0 417.22723 763.4 423.24841 5396.2 443.21872 4217.4 443.71915 631.7 453.27252 1050.7 460.22092 1846.4 472.32571 14958.6 473.32858 2552.5 499.27652 680.5 502.26556 691.2 511.26636 747.2 518.24463 2064.6 524.30853 780.8 533.22064 758.9 573.30768 2081.4 575.26520 2702.8 582.30591 4432.2 583.30444 660.2 601.27814 1042.4 601.37097 12862.4 602.37225 2242.2 618.30823 3388.2 619.31494 540.2 641.35437 579.2 646.30426 19241.0 646.39789 448.8 647.30273 4309.0 648.29919 672.6 680.41174 824.9 681.39484 2756.4 688.33563 709.3 695.39319 3421.8 696.38446 770.8 698.42157 106590.8 698.56281 1438.8 699.42468 28310.9 700.42700 3020.5 703.33136 604.3 714.36316 1093.0 715.33063 716.0 731.39191 2224.0 742.36298 906.8 743.35858 861.7 752.41119 2019.5 759.38544 9436.9 760.39069 3002.7 771.38727 653.1 772.36182 840.3 788.41272 1133.9 798.40582 1109.4 813.34711 480.7 816.40607 6421.2 817.41522 1968.9 821.42993 1016.3 828.46106 1211.3 833.44397 1010.3 845.48993 46607.5 845.67621 1235.5 846.49377 12844.7 847.48785 2440.1 863.36041 1100.2 867.42719 559.2 885.43323 9821.6 886.43701 3295.0 912.43787 2845.2 944.55951 13188.9 945.56378 5077.6 948.44208 845.1 949.44635 887.5 958.43158 1214.5 966.45868 548.1 976.44000 6501.3 977.44147 2560.9 984.49335 719.0 985.52014 683.9 1011.50507 1173.2 1012.52509 704.5 1057.48877 528.9 1075.50305 2251.0 1104.58777 2994.6 1161.60620 3674.1 1162.59143 935.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10776 PEPMASS=652.3482 RTINSECONDS=70.142088 CHARGE=3+ SCANS=58 141.06653 488.1 155.08173 811.3 158.09265 797.3 169.13400 7370.4 171.11316 1187.9 175.11923 2259.5 177.11189 3275.6 185.16566 893.5 186.12404 5840.1 187.07274 792.8 187.12643 556.6 197.12973 3884.4 200.13924 925.7 213.15901 595.0 214.11780 2549.2 226.15501 531.5 228.13443 1060.6 230.07739 2890.1 233.16545 8843.4 259.14078 490.8 261.16031 5703.1 262.11865 5825.4 262.16235 1181.2 276.16736 37393.5 276.20169 1217.8 277.17072 3550.8 280.16434 541.6 284.12402 1103.0 294.16180 4915.3 294.66290 959.5 296.65631 477.8 300.15555 2081.8 305.10321 2062.4 312.11975 646.0 312.15656 8694.9 313.15717 720.8 322.67352 503.7 327.20166 2205.8 355.07101 617.2 361.18771 5337.8 369.17712 587.5 375.15045 856.0 375.20346 14359.1 376.20416 2465.4 381.17670 739.2 391.19574 5019.3 398.20343 725.0 426.19922 6412.0 427.20361 812.4 429.24899 2288.1 446.27792 5190.9 447.27896 981.8 457.24692 580.3 474.27304 8802.0 475.27274 2200.1 488.28473 689.5 490.26144 2489.6 511.28607 1105.8 513.26410 976.8 514.26538 717.8 522.26190 611.6 539.28394 4098.1 541.29718 561.2 542.33490 976.8 543.33533 686.9 559.36407 1076.4 570.31592 534.7 579.27942 699.3 583.29974 2122.9 583.80078 855.1 587.31476 22043.7 588.31750 5664.7 591.81134 2445.2 592.30951 1132.6 596.31146 582.6 611.30695 1047.9 612.26642 635.2 626.32812 590.5 627.31244 1085.7 628.31152 509.4 635.38025 1108.3 643.30640 960.8 644.33789 48069.4 645.34131 14595.8 646.33881 3051.8 652.34943 643.1 653.33270 617.4 660.33264 1932.9 661.34454 740.4 707.33740 638.2 708.32562 928.1 709.35327 556.4 711.36987 506.2 725.34894 2435.3 726.35144 630.0 728.40332 737.9 745.41968 932.9 756.39264 4457.3 757.42053 7445.8 758.42126 2614.4 765.34460 725.9 773.41974 5496.2 774.41949 2121.8 775.41931 785.3 838.43262 894.1 854.44592 841.9 871.46765 6428.8 872.46277 2882.9 873.45221 620.2 907.44293 728.6 969.46936 4667.0 970.48199 1020.1 973.45441 554.5 986.49133 10007.6 987.48926 3868.0 988.49396 908.2 1068.52551 564.1 1082.12476 510.2 1084.55750 756.3 1085.55029 2328.8 1165.59265 1950.5 1166.58020 709.7 1182.61743 4481.3 1183.60498 1973.0 1184.62720 914.5 1198.61401 682.5 1321.84045 2157.9 1368.69238 553.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:16015 PEPMASS=680.427307128906 RTINSECONDS=98.048242 CHARGE=3+ SCANS=59 169.08553 438.8 169.19473 254.7 177.11266 4599.0 213.22128 971.5 221.13878 1254.5 257.24756 3627.9 259.36090 222.7 265.16464 382.6 267.15829 363.4 283.17776 522.1 301.27463 2891.4 327.20309 439.9 329.48819 221.3 353.21350 292.5 354.18835 212.2 371.23056 386.5 415.25500 2999.6 539.41638 286.4 551.32483 246.0 583.44244 10559.9 584.44519 954.5 600.46912 6516.1 607.38940 277.3 663.45789 221.6 680.33093 1432.3 681.36957 1741.0 1182.28711 268.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9388 PEPMASS=725.357116699219 RTINSECONDS=59.39886 CHARGE=3+ SCANS=60 157.47699 237.1 159.09172 1386.9 169.13405 4146.1 173.12794 433.9 175.11932 1095.0 183.14980 1914.1 185.16441 303.6 188.03813 404.8 197.12999 2014.6 197.14595 247.0 205.06412 1072.4 211.14308 276.6 242.15086 256.0 254.15019 429.6 263.06943 544.8 274.08572 291.6 280.16623 5123.2 305.08554 513.4 305.12115 293.8 320.09036 2348.8 379.23441 406.4 382.20847 465.9 389.11429 323.0 391.16348 1449.9 414.24188 5704.4 414.73941 1121.0 419.15863 1823.5 431.26999 291.2 434.13614 1882.9 453.66949 277.5 471.15720 357.3 490.23151 488.1 507.10776 274.5 518.22662 2297.2 518.30902 2595.6 533.20123 1432.4 534.79175 397.7 574.33173 1587.8 584.32556 309.7 616.27234 353.4 631.25769 336.2 631.35254 11842.6 632.35980 2137.3 633.25476 392.8 644.27075 521.0 655.36346 314.5 656.36646 341.3 698.30646 325.2 712.39087 3376.1 713.27618 365.5 713.39771 1031.3 716.30298 392.1 725.35919 591.0 730.27826 378.6 730.41986 3960.0 731.42169 1136.7 780.29297 410.7 791.41864 379.6 809.45831 1205.8 810.45251 551.6 812.35107 354.5 825.47162 1645.2 826.48071 503.0 827.47552 33287.6 827.62921 577.5 828.47766 8104.2 829.47913 1390.9 852.33295 324.4 887.35095 1091.7 907.34668 357.0 916.31226 421.0 926.54572 1769.5 933.34576 503.0 934.32538 1277.7 951.35687 6836.9 952.35834 2022.1 953.34985 549.7 1011.54431 1086.5 1013.57861 5293.2 1014.57574 2291.5 1068.58655 2281.7 1069.57886 1855.4 1070.58130 492.4 1078.51465 410.2 1167.63940 563.7 1223.70227 467.8 1224.71155 421.1 1230.50110 1460.4 1231.51575 450.5 1238.65857 500.4 1239.67090 368.3 1248.53442 376.7 1283.56958 326.8 1347.61816 276.4 2051.22925 268.1 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10029 PEPMASS=804.0675 RTINSECONDS=64.283443 CHARGE=3+ SCANS=61 169.13353 1738.1 171.11290 491.0 175.11954 3724.3 181.09631 388.8 183.11316 290.8 187.12627 536.8 187.14461 13779.7 188.14755 1463.1 192.10190 1541.7 197.12903 4475.6 198.13008 323.2 199.10834 2980.8 210.95927 339.5 213.08781 327.6 215.13979 11102.7 216.14247 1309.7 219.11427 751.1 221.22466 308.7 221.24713 450.3 221.34973 445.2 227.10327 8006.1 228.10620 518.9 230.14995 1443.3 237.09888 374.9 237.12418 10091.0 238.12633 1274.0 244.12865 386.7 247.10760 1914.9 265.11880 10677.7 266.12085 733.1 275.10135 578.9 293.11273 2043.0 298.17719 550.5 299.13953 15731.5 300.14136 2276.8 305.09192 521.4 305.15826 647.0 310.13919 1916.6 315.17075 1281.2 322.18774 2192.5 327.13461 6973.0 328.14963 2895.5 333.18121 1312.7 360.19211 12421.7 361.19510 2639.0 362.16995 466.9 378.20270 3063.9 382.17340 595.1 384.15344 310.8 390.16678 5652.0 391.16833 1246.0 393.22525 4182.3 394.15955 705.6 394.22644 1130.4 410.17285 2760.4 411.17749 353.1 412.14957 361.3 428.18237 6557.7 429.12357 332.8 429.18558 1377.0 443.23071 552.5 461.23853 1176.5 463.21609 698.6 464.20306 356.8 464.26413 7746.5 465.26517 1887.3 473.20166 1306.9 474.21432 388.8 491.21344 2888.4 492.21417 663.2 493.21155 699.8 511.21838 1272.3 513.19220 394.3 513.27301 2380.2 514.28052 544.7 519.21057 5903.7 520.21143 1305.2 529.22803 1198.7 541.26697 400.6 577.24738 452.8 577.34711 8365.2 578.34741 2157.1 590.29443 424.5 590.62958 697.9 592.25751 395.2 597.28979 400.6 602.24573 2122.9 606.28668 637.3 617.98114 475.0 618.30933 593.1 620.25793 3198.3 621.25769 517.6 624.30621 1456.4 625.84076 2156.3 626.33636 752.0 636.26483 418.7 638.29517 350.2 642.31653 611.6 654.27289 448.2 672.32465 397.0 672.65491 373.1 690.43561 11384.5 690.86707 386.6 691.43933 3310.6 721.30664 1311.8 738.33820 438.9 748.35217 2818.5 749.34216 486.4 755.32965 408.8 762.88525 430.9 763.39581 407.1 765.31091 379.0 771.89709 9963.2 772.39636 7086.8 772.89447 1465.4 773.40082 561.5 783.32648 490.6 788.41895 390.8 799.33282 458.5 804.41266 2580.2 805.46136 5610.0 806.46375 2350.7 807.43451 366.6 827.41193 627.4 827.91113 1660.9 836.41876 3949.8 836.91260 2875.6 837.41040 418.0 841.41150 397.4 845.38269 401.8 846.39172 512.0 853.36639 363.6 863.38617 1673.3 866.92932 1310.7 867.42413 1361.5 875.94122 3602.7 876.43616 3103.5 876.93597 1793.3 877.43500 545.9 884.94403 51634.4 885.44519 51537.6 885.61395 854.4 885.94604 19743.1 886.44861 6136.2 886.95032 390.7 902.48969 435.3 904.94525 512.7 906.50525 9646.0 907.50824 4468.4 908.50677 622.9 913.46039 2452.9 913.95972 2672.9 914.45581 1383.3 917.94171 398.8 926.46735 2697.3 926.95905 3923.7 927.46625 1551.0 927.95532 428.9 935.46851 23863.1 935.96771 25041.6 936.46765 9932.0 936.96545 2604.2 940.45667 516.3 940.94562 383.5 946.38898 555.2 964.42834 1178.6 1000.53998 504.1 1007.99548 2486.2 1008.48651 2805.8 1008.99164 1636.2 1017.00037 10184.2 1017.49768 10069.9 1017.99982 4106.8 1018.49225 1873.6 1021.53320 18718.5 1022.53778 9114.7 1023.53400 1708.1 1079.44885 2702.5 1080.45996 1469.2 1089.52710 2367.6 1090.01929 2162.7 1090.52698 1355.6 1098.53369 9832.8 1099.03027 14634.2 1099.52856 5069.0 1100.01868 1790.8 1140.04956 669.1 1140.54431 511.0 1141.04688 722.5 1145.53979 560.1 1149.07422 3080.2 1149.61279 11846.2 1150.05212 1699.6 1150.62878 5089.4 1151.61743 643.7 1154.05554 421.3 1154.53369 645.3 1180.49512 705.1 1181.50342 516.6 1192.53870 597.5 1193.54529 585.8 1250.36023 658.7 1250.67712 17177.0 1251.41565 466.2 1251.68311 9172.4 1252.67493 2026.8 1294.63049 446.0 1305.60107 605.8 1306.60962 656.0 1361.69519 1232.0 1362.69067 1351.6 1376.64587 570.6 1379.71509 8471.8 1380.72046 5335.0 1381.70447 1282.2 1506.64832 612.1 1542.78125 6127.2 1543.77856 4485.6 1544.77771 1761.2 1654.81775 610.0 1671.81226 2337.6 1672.80176 2055.8 1751.84937 716.5 1768.88708 8890.3 1769.87561 8245.6 1770.85376 3077.7 1771.85364 708.3 1869.90039 470.6 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:13989 PEPMASS=1048.84338378906 RTINSECONDS=92.29143 CHARGE=3+ SCANS=62 240.16812 259.0 270.11008 885.5 287.13544 11766.0 288.13760 634.3 305.11649 294.0 945.45697 392.9 1048.49402 530.5 1049.49426 351.3 1207.60400 441.2 1269.55066 318.7 1322.63538 2259.9 1323.63452 1103.4 1518.76758 565.8 1589.78638 444.4 1740.81470 304.8 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:3306 PEPMASS=304.929077148438 RTINSECONDS=19.160896 CHARGE=6+ SCANS=63 126.40595 229.0 129.05365 283.1 129.10349 321.4 165.09174 195.0 187.92482 832.2 191.00676 365.9 191.02542 228.0 191.05972 856.8 193.05647 870.3 199.17017 427.4 203.93990 781.1 205.93434 2986.4 207.93211 924.0 209.87453 191.3 210.94005 1416.8 224.31242 238.4 226.95486 294.6 228.95058 4729.8 230.94646 1404.3 233.54779 194.4 245.89697 925.4 259.24411 1195.7 261.89279 392.1 263.85941 355.6 263.87537 617.1 263.90549 29886.9 264.90726 1233.4 277.92410 419.8 281.91595 13398.3 282.91733 363.0 286.92163 7129.0 287.00165 1079.4 287.04352 783.8 287.20325 414.3 287.23901 1646.1 287.91095 338.9 300.89465 296.3 304.23734 226.8 304.27286 314.7 304.89215 2476.3 304.93121 1853.7 305.05090 1917.3 305.09265 2297.9 305.13788 386.4 305.17508 3317.7 305.20883 1520.5 305.24915 2905.5 305.28262 351.6 305.86365 977.3 305.91864 255.9 309.94183 230.5 322.89444 795.1 323.87460 1279.0 398.09317 239.9 448.27017 222.4 557.30286 684.6 596.29822 233.9 637.68652 211.6 796.65979 226.1 860.10785 219.8 1008.06146 244.9 1332.86841 246.5 1769.79211 220.3 END IONS nf_output/clustering/clusterinfo.tsv0000644000000000000000000002063315002223730017047 0ustar rootroot#ClusterIdx #Filename #Scan #ParentMass #Charge #RetTime #PrecIntensity 0 EK_Q_07.mzML 6440 368.692077636719 2 37.535194 0 0 EK_Q_07.mzML 6717 368.692840576172 2 39.462674 0 0 EK_Q_07.mzML 6541 368.692810058594 2 38.232374 0 1 EK_Q_07.mzML 5894 438.764862060547 2 33.558725 0 1 EK_Q_07.mzML 5993 438.763916015625 2 34.228615 0 1 EK_Q_07.mzML 6099 438.764129638672 2 34.971285 0 2 EK_Q_07.mzML 6185 441.247711181641 2 35.61595 0 2 EK_Q_07.mzML 6383 441.25 2 37.105638 0 2 EK_Q_07.mzML 6087 441.248565673828 2 34.888272 0 2 EK_Q_07.mzML 5981 441.248474121094 2 34.150246 0 3 EK_Q_07.mzML 5591 454.248168945313 2 31.350895 0 3 EK_Q_07.mzML 5962 454.248168945313 2 34.017859 0 4 EK_Q_07.mzML 5590 465.712951660156 2 31.34858 0 4 EK_Q_07.mzML 5487 465.713195800781 2 30.599575 0 4 EK_Q_07.mzML 5388 465.712677001953 2 29.849804 0 5 EK_Q_07.mzML 5028 468.250823974609 2 27.287661 0 5 EK_Q_07.mzML 5231 468.250427246094 2 28.745279 0 6 EK_Q_07.mzML 8931 475.789794921875 2 55.919301 0 6 EK_Q_07.mzML 8830 475.790588378906 2 55.237419 0 7 EK_Q_07.mzML 5582 476.748657226563 2 31.29253 0 7 EK_Q_07.mzML 5682 476.748840332031 2 32.015323 0 8 EK_Q_07.mzML 6540 488.285797119141 2 38.227874 0 8 EK_Q_07.mzML 6436 488.285797119141 2 37.510676 0 9 EK_Q_07.mzML 8634 492.252868652344 2 53.833365 0 9 EK_Q_07.mzML 8133 492.253967285156 2 50.052467 0 9 EK_Q_07.mzML 8043 492.253601074219 2 49.351299 0 9 EK_Q_07.mzML 8744 492.254333496094 2 54.614547 0 9 EK_Q_07.mzML 8524 492.253662109375 2 52.988087 0 9 EK_Q_07.mzML 7947 492.253601074219 2 48.621523 0 9 EK_Q_07.mzML 8391 492.252685546875 2 51.982965 0 9 EK_Q_07.mzML 8294 492.254119873047 2 51.242428 0 9 EK_Q_07.mzML 8853 492.2529296875 2 55.419111 0 10 EK_Q_07.mzML 9455 492.255340576172 2 59.881185 0 10 EK_Q_07.mzML 9144 492.253814697266 2 57.522574 0 10 EK_Q_07.mzML 9289 492.253173828125 2 58.643423 0 11 EK_Q_07.mzML 7350 500.250518798828 2 44.083782 0 11 EK_Q_07.mzML 7053 500.251068115234 2 41.910383 0 11 EK_Q_07.mzML 7249 500.250457763672 2 43.363973 0 11 EK_Q_07.mzML 7152 500.250396728516 2 42.663501 0 12 EK_Q_07.mzML 8891 500.302947998047 2 55.645353 0 12 EK_Q_07.mzML 8790 500.3037109375 2 54.937306 0 13 EK_Q_07.mzML 5652 505.258972167969 2 31.803606 0 13 EK_Q_07.mzML 5560 505.259429931641 2 31.130007 0 14 EK_Q_07.mzML 9682 511.270202636719 2 61.630804 0 14 EK_Q_07.mzML 9590 511.27001953125 2 60.950557 0 14 EK_Q_07.mzML 9970 511.270385742188 2 63.842403 0 14 EK_Q_07.mzML 9781 511.270477294922 2 62.39667 0 14 EK_Q_07.mzML 9871 511.270080566406 2 63.091279 0 14 EK_Q_07.mzML 10159 511.270874023438 2 65.246121 0 14 EK_Q_07.mzML 10068 511.269653320313 2 64.579229 0 15 EK_Q_07.mzML 5975 521.306 2 34.102526 0 15 EK_Q_07.mzML 6077 521.307495117188 2 34.81497 0 16 EK_Q_07.mzML 6651 531.831359863281 2 39.023957 0 16 EK_Q_07.mzML 6354 531.831909179688 2 36.881139 0 17 EK_Q_07.mzML 6449 531.832336425781 2 37.600203 0 17 EK_Q_07.mzML 6551 531.832397460938 2 38.30432 0 18 EK_Q_07.mzML 10420 532.79248046875 2 67.290274 0 18 EK_Q_07.mzML 9913 532.793395996094 2 63.393796 0 18 EK_Q_07.mzML 10508 532.792602539063 2 67.999027 0 18 EK_Q_07.mzML 10003 532.793640136719 2 64.099343 0 18 EK_Q_07.mzML 10193 532.793273925781 2 65.508619 0 18 EK_Q_07.mzML 10607 532.792846679688 2 68.76409 0 18 EK_Q_07.mzML 10098 532.793884277344 2 64.800369 0 18 EK_Q_07.mzML 10709 532.79296875 2 69.601075 0 18 EK_Q_07.mzML 10335 532.792907714844 2 66.596017 0 19 EK_Q_07.mzML 8403 534.345947265625 2 52.077075 0 19 EK_Q_07.mzML 8501 534.345825195313 2 52.810533 0 20 EK_Q_07.mzML 6731 543.300231933594 2 39.565055 0 20 EK_Q_07.mzML 6734 543.293640136719 2 39.587207 0 21 EK_Q_07.mzML 4254 543.313049316406 2 22.837565 0 21 EK_Q_07.mzML 4120 543.312622070313 2 22.123042 0 22 EK_Q_07.mzML 3935 566.793212890625 2 21.162222 0 22 EK_Q_07.mzML 4071 566.793640136719 2 21.861089 0 23 EK_Q_07.mzML 9051 572.343933105469 2 56.819138 0 23 EK_Q_07.mzML 8846 572.34326171875 2 55.356629 0 23 EK_Q_07.mzML 9149 572.344360351563 2 57.560816 0 23 EK_Q_07.mzML 8952 572.342895507813 2 56.07198 0 24 EK_Q_07.mzML 10279 579.831726074219 2 66.159508 0 24 EK_Q_07.mzML 10181 579.8310546875 2 65.41473 0 24 EK_Q_07.mzML 10088 579.830505371094 2 64.7296 0 25 EK_Q_07.mzML 9611 590.319702148438 2 61.120947 0 25 EK_Q_07.mzML 9527 590.320617675781 2 60.440111 0 26 EK_Q_07.mzML 10161 608.364135742188 2 65.261848 0 26 EK_Q_07.mzML 10171 608.356140136719 2 65.338584 0 27 EK_Q_07.mzML 6710 620.873168945313 2 39.400259 0 27 EK_Q_07.mzML 6811 620.87353515625 2 40.118048 0 28 EK_Q_07.mzML 9127 631.317565917969 2 57.379753 0 28 EK_Q_07.mzML 8937 631.32373046875 2 55.972312 0 28 EK_Q_07.mzML 9215 631.31787109375 2 58.063575 0 29 EK_Q_07.mzML 8886 639.315551757813 2 55.618859 0 29 EK_Q_07.mzML 9090 639.311401367188 2 57.112023 0 29 EK_Q_07.mzML 8985 639.315246582031 2 56.329908 0 30 EK_Q_07.mzML 8382 657.80810546875 2 51.9177 0 30 EK_Q_07.mzML 8578 657.808410644531 2 53.407446 0 31 EK_Q_07.mzML 9560 663.851379394531 2 60.712034 0 31 EK_Q_07.mzML 9452 663.852905273438 2 59.854043 0 32 EK_Q_07.mzML 2812 667.177185058594 2 18.063784 0 32 EK_Q_07.mzML 3700 667.177185058594 2 20.448865 0 33 EK_Q_07.mzML 11709 671.317932128906 2 77.470712 0 33 EK_Q_07.mzML 11802 671.321716308594 2 78.21599 0 34 EK_Q_07.mzML 11955 704.399169921875 2 79.416214 0 34 EK_Q_07.mzML 11947 704.407775878906 2 79.356739 0 35 EK_Q_07.mzML 7766 708.897338867188 2 47.238728 0 35 EK_Q_07.mzML 7900 708.9052734375 2 48.275712 0 36 EK_Q_07.mzML 10509 710.361877441406 2 68.002364 0 36 EK_Q_07.mzML 10605 710.361572265625 2 68.746421 0 37 EK_Q_07.mzML 8553 717.392395019531 2 53.218356 0 37 EK_Q_07.mzML 8643 717.392578125 2 53.898607 0 38 EK_Q_07.mzML 7592 726.927612304688 2 45.932811 0 38 EK_Q_07.mzML 7690 726.927856445313 2 46.683368 0 39 EK_Q_07.mzML 8078 727.4189453125 2 49.61857 0 39 EK_Q_07.mzML 8177 727.420776367188 2 50.389111 0 39 EK_Q_07.mzML 7889 727.421997070313 2 48.185291 0 39 EK_Q_07.mzML 7991 727.418762207031 2 48.939711 0 40 EK_Q_07.mzML 4499 733.382202148438 2 23.6346 0 40 EK_Q_07.mzML 4270 733.380615234375 2 22.926947 0 41 EK_Q_07.mzML 8512 770.394409179688 2 52.89702 0 41 EK_Q_07.mzML 8415 770.393737792969 2 52.15413 0 42 EK_Q_07.mzML 7293 774.349060058594 2 43.680046 0 42 EK_Q_07.mzML 7290 774.3642578125 2 43.667419 0 43 EK_Q_07.mzML 8149 782.417053222656 2 50.174533 0 43 EK_Q_07.mzML 8056 782.413879394531 2 49.440507 0 44 EK_Q_07.mzML 8314 787.424499511719 2 51.389356 0 44 EK_Q_07.mzML 8217 787.425354003906 2 50.653378 0 44 EK_Q_07.mzML 8420 787.426330566406 2 52.19054 0 45 EK_Q_07.mzML 9662 828.393127441406 2 61.484593 0 45 EK_Q_07.mzML 9760 828.396484375 2 62.228199 0 46 EK_Q_07.mzML 9651 878.439575195313 2 61.403052 0 46 EK_Q_07.mzML 9863 878.440063476563 2 63.035016 0 46 EK_Q_07.mzML 9959 878.440795898438 2 63.750625 0 47 EK_Q_07.mzML 13400 944.501770019531 2 89.522208 0 47 EK_Q_07.mzML 13404 944.520324707031 2 89.535462 0 48 EK_Q_07.mzML 10968 978.0183 2 71.663433 0 48 EK_Q_07.mzML 10787 978.0177 2 70.224432 0 49 EK_Q_07.mzML 6999 414.249633789063 3 41.505114 0 49 EK_Q_07.mzML 6699 414.25 3 39.337184 0 49 EK_Q_07.mzML 7100 414.250061035156 3 42.268709 0 49 EK_Q_07.mzML 6800 414.251007080078 3 40.0318 0 49 EK_Q_07.mzML 7205 414.248626708984 3 43.040791 0 49 EK_Q_07.mzML 6899 414.250549316406 3 40.761769 0 50 EK_Q_07.mzML 4267 489.257080078125 3 22.914436 0 50 EK_Q_07.mzML 4495 489.256652832031 3 23.607975 0 51 EK_Q_07.mzML 3660 503.575622558594 3 20.310231 0 51 EK_Q_07.mzML 2972 503.578399658203 3 18.377766 0 52 EK_Q_07.mzML 8908 511.949676513672 3 55.747072 0 52 EK_Q_07.mzML 8803 511.949584960938 3 55.023942 0 53 EK_Q_07.mzML 7702 529.628723144531 3 46.761571 0 53 EK_Q_07.mzML 7799 529.628723144531 3 47.495126 0 54 EK_Q_07.mzML 9552 551.636962890625 3 60.647688 0 54 EK_Q_07.mzML 9639 551.638305664063 3 61.307739 0 55 EK_Q_07.mzML 11692 579.0116 3 77.327186 0 55 EK_Q_07.mzML 11598 579.0134 3 76.614338 0 56 EK_Q_07.mzML 12575 640.6699 3 84.146972 0 56 EK_Q_07.mzML 12472 640.669555664063 3 83.443596 0 57 EK_Q_07.mzML 10870 652.3483 3 70.858678 0 57 EK_Q_07.mzML 10776 652.3482 3 70.142088 0 58 EK_Q_07.mzML 16015 680.427307128906 3 98.048242 0 58 EK_Q_07.mzML 15496 680.42529296875 3 97.212232 0 59 EK_Q_07.mzML 9292 725.3544921875 3 58.656721 0 59 EK_Q_07.mzML 9493 725.354858398438 3 60.17364 0 59 EK_Q_07.mzML 9388 725.357116699219 3 59.39886 0 60 EK_Q_07.mzML 10029 804.0675 3 64.283443 0 60 EK_Q_07.mzML 10214 804.0676 3 65.676468 0 61 EK_Q_07.mzML 13989 1048.84338378906 3 92.29143 0 61 EK_Q_07.mzML 13967 1048.82482910156 3 92.211405 0 62 EK_Q_07.mzML 3306 304.929077148438 6 19.160896 0 62 EK_Q_07.mzML 2276 304.930480957031 6 17.045912 0 nf_output/clustering/featuretable_reformatted_presence.csv0000644000000000000000000000437715002223735023430 0ustar rootrootrow ID,row m/z,row retention time,EK_Q_07.mzML Peak area 0,368.6925760904949,38.410080666666666,1 1,438.7643025716147,34.252874999999996,1 2,441.2486877441408,35.4400265,1 3,454.248168945313,32.684377,1 4,465.7129414876301,30.599319666666663,1 5,468.25062561035145,28.016469999999998,1 6,475.7901916503905,55.57836,1 7,476.748748779297,31.6539265,1 8,488.285797119141,37.869275,1 9,492.25352986653655,52.01175466666667,1 10,492.254109700521,58.68239400000001,1 11,500.2506103515625,43.00540975,1 12,500.3033294677735,55.2913295,1 13,505.25920104980503,31.466806499999997,1 14,511.2702418736052,63.10529471428572,1 15,521.306747558594,34.458748,1 16,531.8316345214845,37.952548,1 17,531.8323669433595,37.9522615,1 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5,468.25062561035145,28.016469999999998,2 6,475.7901916503905,55.57836,2 7,476.748748779297,31.6539265,2 8,488.285797119141,37.869275,2 9,492.25352986653655,52.01175466666667,9 10,492.254109700521,58.68239400000001,3 11,500.2506103515625,43.00540975,4 12,500.3033294677735,55.2913295,2 13,505.25920104980503,31.466806499999997,2 14,511.2702418736052,63.10529471428572,7 15,521.306747558594,34.458748,2 16,531.8316345214845,37.952548,2 17,531.8323669433595,37.9522615,2 18,532.7931111653647,66.45028999999998,9 19,534.345886230469,52.443804,2 20,543.2969360351565,39.576131000000004,2 21,543.3128356933595,22.4803035,2 22,566.793426513672,21.5116555,2 23,572.3436126708987,56.45214075,4 24,579.8310953776044,65.43461266666667,3 25,590.3201599121095,60.780529,2 26,608.3601379394535,65.300216,2 27,620.8733520507815,39.7591535,2 28,631.3197224934896,57.13854666666666,3 29,639.3140665690106,56.35359666666667,3 30,657.8082580566405,52.662573,2 31,663.8521423339845,60.2830385,2 32,667.177185058594,19.256324499999998,2 33,671.31982421875,77.84335100000001,2 34,704.4034729003905,79.3864765,2 35,708.901306152344,47.757220000000004,2 36,710.3617248535155,68.3743925,2 37,717.3924865722655,53.5584815,2 38,726.9277343750005,46.3080895,2 39,727.420120239258,49.28317075,4 40,733.3814086914065,23.2807735,2 41,770.3940734863285,52.525575,2 42,774.356658935547,43.6737325,2 43,782.4154663085935,49.80752,2 44,787.4253946940104,51.41109133333333,3 45,828.394805908203,61.856396,2 46,878.4401448567713,62.729564333333336,3 47,944.511047363281,89.528835,2 48,978.018,70.94393249999999,2 49,414.24997965494777,41.157561166666675,6 50,489.256866455078,23.2612055,2 51,503.5770111083985,19.3439985,2 52,511.94963073730503,55.385507000000004,2 53,529.628723144531,47.1283485,2 54,551.637634277344,60.9777135,2 55,579.0125,76.97076200000001,2 56,640.6697278320314,83.79528400000001,2 57,652.34825,70.500383,2 58,680.426300048828,97.630237,2 59,725.3554890950523,59.40974033333333,3 60,804.06755,64.9799555,2 61,1048.83410644531,92.2514175,2 62,304.9297790527345,18.103404,2 nf_output/clustering/falcon.csv0000644000000000000000000225333215002223723015743 0ustar rootroot# falcon version 0.1.3 # work_dir = clustering # overwrite = True # export_representatives = True # usi_pxd = USI000000 # precursor_tol = 20.00 ppm # rt_tol = None # fragment_tol = 0.05 # eps = 0.010 # min_samples = 2 # mz_interval = 1 # hash_len = 800 # n_neighbors = 64 # n_neighbors_ann = 128 # batch_size = 65536 # n_probe = 32 # min_peaks = 5 # min_mz_range = 0.00 # min_mz = 0.00 # max_mz = 2000.00 # remove_precursor_tol = 1.50 # min_intensity = 0.01 # max_peaks_used = 50 # scaling = off # identifier,precursor_charge,precursor_mz,retention_time,cluster mzspec:USI000000:EK_Q_07:scan:4,2,741.206726074219,13.013678,-1 mzspec:USI000000:EK_Q_07:scan:5,2,1102.60168457031,13.022555,-1 mzspec:USI000000:EK_Q_07:scan:6,2,1139.60974121094,13.031432,-1 mzspec:USI000000:EK_Q_07:scan:7,2,973.659973144531,13.040291,-1 mzspec:USI000000:EK_Q_07:scan:8,2,837.717651367188,13.049134,-1 mzspec:USI000000:EK_Q_07:scan:9,2,941.649597167969,13.057995,-1 mzspec:USI000000:EK_Q_07:scan:10,2,906.674133300781,13.066853,-1 mzspec:USI000000:EK_Q_07:scan:11,2,1179.08374023438,13.076376,-1 mzspec:USI000000:EK_Q_07:scan:12,2,947.148071289063,13.085236,-1 mzspec:USI000000:EK_Q_07:scan:13,2,1013.67175292969,13.094097,-1 mzspec:USI000000:EK_Q_07:scan:15,2,1107.58984375,13.10598,-1 mzspec:USI000000:EK_Q_07:scan:19,2,816.222534179688,13.117826,-1 mzspec:USI000000:EK_Q_07:scan:26,3,309.228088378906,13.133174,-1 mzspec:USI000000:EK_Q_07:scan:30,2,994.186706542969,13.145037,-1 mzspec:USI000000:EK_Q_07:scan:31,2,797.772338867188,13.15388,-1 mzspec:USI000000:EK_Q_07:scan:36,2,829.738891601563,13.167816,-1 mzspec:USI000000:EK_Q_07:scan:37,2,1001.68731689453,13.176676,-1 mzspec:USI000000:EK_Q_07:scan:41,2,1228.57873535156,13.190207,-1 mzspec:USI000000:EK_Q_07:scan:42,2,1174.11352539063,13.199085,-1 mzspec:USI000000:EK_Q_07:scan:47,2,1251.61169433594,13.213035,-1 mzspec:USI000000:EK_Q_07:scan:48,2,998.192932128906,13.221895,-1 mzspec:USI000000:EK_Q_07:scan:52,2,821.734619140625,13.234639,-1 mzspec:USI000000:EK_Q_07:scan:53,2,879.748229980469,13.243482,-1 mzspec:USI000000:EK_Q_07:scan:54,2,907.681884765625,13.252343,-1 mzspec:USI000000:EK_Q_07:scan:58,2,978.663024902344,13.265943,-1 mzspec:USI000000:EK_Q_07:scan:62,2,1142.13366699219,13.277822,-1 mzspec:USI000000:EK_Q_07:scan:63,2,1158.11157226563,13.286699,-1 mzspec:USI000000:EK_Q_07:scan:71,2,1119.63732910156,13.304158,-1 mzspec:USI000000:EK_Q_07:scan:72,2,1032.69897460938,13.313016,-1 mzspec:USI000000:EK_Q_07:scan:77,2,1015.19256591797,13.326937,-1 mzspec:USI000000:EK_Q_07:scan:78,2,1118.63098144531,13.335812,-1 mzspec:USI000000:EK_Q_07:scan:82,2,854.702453613281,13.349362,-1 mzspec:USI000000:EK_Q_07:scan:83,2,978.681579589844,13.358222,-1 mzspec:USI000000:EK_Q_07:scan:94,2,1089.64819335938,13.379195,-1 mzspec:USI000000:EK_Q_07:scan:95,2,1193.578125,13.388072,-1 mzspec:USI000000:EK_Q_07:scan:96,2,1177.10205078125,13.39696,-1 mzspec:USI000000:EK_Q_07:scan:101,2,958.712036132813,13.410885,-1 mzspec:USI000000:EK_Q_07:scan:106,2,814.718627929688,13.42391,-1 mzspec:USI000000:EK_Q_07:scan:107,2,1109.6494140625,13.432787,-1 mzspec:USI000000:EK_Q_07:scan:111,2,1087.10791015625,13.446312,-1 mzspec:USI000000:EK_Q_07:scan:117,2,929.2119140625,13.469072,-1 mzspec:USI000000:EK_Q_07:scan:118,2,1017.14489746094,13.477931,-1 mzspec:USI000000:EK_Q_07:scan:122,2,998.66845703125,13.490649,-1 mzspec:USI000000:EK_Q_07:scan:123,2,805.235229492188,13.499493,-1 mzspec:USI000000:EK_Q_07:scan:127,2,942.686706542969,13.513179,-1 mzspec:USI000000:EK_Q_07:scan:132,2,1029.6640625,13.52622,-1 mzspec:USI000000:EK_Q_07:scan:133,2,898.695190429688,13.535081,-1 mzspec:USI000000:EK_Q_07:scan:140,2,941.164489746094,13.55131,-1 mzspec:USI000000:EK_Q_07:scan:147,2,1020.20306396484,13.566708,-1 mzspec:USI000000:EK_Q_07:scan:151,2,617.811401367188,13.578539,-1 mzspec:USI000000:EK_Q_07:scan:158,2,1086.140625,13.593937,-1 mzspec:USI000000:EK_Q_07:scan:159,2,904.71337890625,13.602798,-1 mzspec:USI000000:EK_Q_07:scan:166,2,1227.08276367188,13.619848,-1 mzspec:USI000000:EK_Q_07:scan:170,2,1227.62219238281,13.631727,-1 mzspec:USI000000:EK_Q_07:scan:178,2,751.759765625,13.648287,-1 mzspec:USI000000:EK_Q_07:scan:195,2,1090.67956542969,13.675475,-1 mzspec:USI000000:EK_Q_07:scan:200,6,313.310455322266,13.689229,-1 mzspec:USI000000:EK_Q_07:scan:206,2,1086.61828613281,13.703448,-1 mzspec:USI000000:EK_Q_07:scan:210,2,1081.65637207031,13.715312,-1 mzspec:USI000000:EK_Q_07:scan:223,2,959.199462890625,13.744956,-1 mzspec:USI000000:EK_Q_07:scan:228,2,1063.10461425781,13.757998,-1 mzspec:USI000000:EK_Q_07:scan:235,2,961.166137695313,13.774146,-1 mzspec:USI000000:EK_Q_07:scan:239,2,947.186706542969,13.78601,-1 mzspec:USI000000:EK_Q_07:scan:243,2,1047.658203125,13.797873,-1 mzspec:USI000000:EK_Q_07:scan:258,2,1207.61071777344,13.822717,-1 mzspec:USI000000:EK_Q_07:scan:276,2,1058.19616699219,13.85184,-1 mzspec:USI000000:EK_Q_07:scan:282,2,1117.70385742188,13.866077,-1 mzspec:USI000000:EK_Q_07:scan:291,2,1049.18896484375,13.883833,-1 mzspec:USI000000:EK_Q_07:scan:295,2,1070.66821289063,13.895696,-1 mzspec:USI000000:EK_Q_07:scan:321,2,1177.58679199219,13.934275,-1 mzspec:USI000000:EK_Q_07:scan:329,3,1174.23315429688,13.950871,-1 mzspec:USI000000:EK_Q_07:scan:342,2,1108.11462402344,13.973358,-1 mzspec:USI000000:EK_Q_07:scan:349,2,946.679748535156,13.988756,-1 mzspec:USI000000:EK_Q_07:scan:355,6,1006.86920166016,14.002961,-1 mzspec:USI000000:EK_Q_07:scan:360,2,1157.65698242188,14.016775,-1 mzspec:USI000000:EK_Q_07:scan:379,2,955.713134765625,14.046329,-1 mzspec:USI000000:EK_Q_07:scan:388,2,1074.66662597656,14.064086,-1 mzspec:USI000000:EK_Q_07:scan:392,2,962.698364257813,14.075948,-1 mzspec:USI000000:EK_Q_07:scan:407,3,309.227111816406,14.101473,-1 mzspec:USI000000:EK_Q_07:scan:419,2,1184.66003417969,14.122784,-1 mzspec:USI000000:EK_Q_07:scan:426,2,1142.64733886719,14.138198,-1 mzspec:USI000000:EK_Q_07:scan:427,6,818.706481933594,14.147042,-1 mzspec:USI000000:EK_Q_07:scan:459,2,1163.09362792969,14.193484,-1 mzspec:USI000000:EK_Q_07:scan:474,2,1086.66979980469,14.218313,-1 mzspec:USI000000:EK_Q_07:scan:535,2,1058.64953613281,14.305278,-1 mzspec:USI000000:EK_Q_07:scan:555,2,1101.12524414063,14.336017,-1 mzspec:USI000000:EK_Q_07:scan:561,3,617.810180664063,14.350955,-1 mzspec:USI000000:EK_Q_07:scan:569,3,1243.62915039063,14.367548,-1 mzspec:USI000000:EK_Q_07:scan:582,3,1435.17358398438,14.397234,-1 mzspec:USI000000:EK_Q_07:scan:588,3,1376.97668457031,14.419953,-1 mzspec:USI000000:EK_Q_07:scan:596,3,483.618713378906,14.437203,-1 mzspec:USI000000:EK_Q_07:scan:616,5,1396.85485839844,14.490724,-1 mzspec:USI000000:EK_Q_07:scan:625,4,1469.6494140625,14.508513,-1 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536.5 199.18083 1320.4 222.76054 661.1 225.12408 524.2 227.17554 418.2 229.15508 366.9 233.16554 28803.7 234.16753 1467.4 240.13481 7397.7 242.15067 4085.0 246.18195 5290.4 247.18298 338.5 251.46074 299.7 258.10864 1336.7 258.14432 2321.2 261.16055 7474.3 262.16312 422.9 305.07809 383.6 305.11337 675.4 348.15869 361.3 355.23392 1444.6 357.21494 2322.0 368.19199 1251.2 369.17947 696.8 371.19302 3121.9 375.22598 4800.6 439.84598 462.8 484.27588 630.2 485.27692 2715.0 486.25916 3789.1 499.28516 539.1 503.28506 2971.8 504.28580 511.9 517.29755 549.5 581.33185 422.5 598.35889 587.1 616.36865 12254.4 617.36975 1473.5 729.45300 2841.1 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6185 PEPMASS=441.247711181641 RTINSECONDS=35.61595 CHARGE=2+ CLUSTER=2 69.03510 408.3 70.06588 2657.3 70.66139 394.1 72.08161 6039.5 77.56717 490.8 86.09724 10598.7 93.08628 447.2 96.91155 427.5 120.08137 21715.9 120.08908 590.2 121.08485 486.6 122.19365 461.2 131.34735 501.7 136.07602 2062.7 157.13422 2400.6 158.09309 619.3 167.48119 394.4 175.11929 4742.8 181.25162 518.6 185.12880 575.6 185.16541 808.7 213.08269 490.4 222.45494 976.6 233.16560 41110.2 234.16852 3790.2 249.16096 1490.1 261.16064 31522.2 261.63809 9706.9 262.13620 651.0 262.16382 2341.9 305.10623 987.7 311.17233 1515.9 321.15652 493.6 338.18420 622.1 348.14990 451.7 422.83206 449.7 425.21432 2403.7 440.84698 1030.8 441.19565 1043.5 441.29913 8634.4 474.24631 513.8 498.33844 423.6 504.25873 806.8 505.24423 4272.5 522.26917 51700.2 522.33875 663.6 523.27222 6646.4 603.34064 821.5 604.33472 721.3 621.33746 18357.8 622.33868 2402.5 698.42444 1011.7 721.31696 439.4 734.42480 3141.1 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5962 PEPMASS=454.248168945313 RTINSECONDS=34.017859 CHARGE=2+ CLUSTER=3 67.99599 2555.6 72.08171 15523.2 75.48851 2853.8 84.04543 7953.5 86.09736 11514.5 88.04005 3107.4 94.65339 2066.6 102.05581 10517.2 112.50653 2468.0 120.08127 2740.3 136.07623 84621.2 137.07951 2446.1 138.09198 3355.4 148.40414 2294.1 155.11819 3161.9 156.10222 4047.0 158.09227 2690.9 175.11948 47319.7 183.11345 99474.3 184.11697 3871.5 201.12405 78671.7 201.14558 3099.6 202.12796 2928.3 211.10860 27495.4 229.11942 4783.9 251.10338 35102.1 252.10857 2027.8 271.17691 10053.2 279.09683 11109.5 288.17068 3495.6 288.20395 65065.3 289.20370 3450.7 305.10358 2924.6 326.13495 13427.9 384.25882 3243.9 392.18314 7695.4 401.28827 112159.0 402.29205 8107.0 461.20212 9170.8 489.19852 3582.7 564.35339 67664.0 565.35620 11554.5 679.38062 103909.3 680.38379 23737.6 778.45123 2390.7 878.92651 2108.0 898.45923 2195.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5487 PEPMASS=465.713195800781 RTINSECONDS=30.599575 CHARGE=2+ CLUSTER=4 73.38873 1031.6 84.08153 2140.8 85.04008 3270.7 86.09721 3212.4 91.05473 6730.3 94.15442 838.4 107.04932 1460.2 107.53545 846.1 118.06622 1088.8 119.04964 5053.7 129.10226 4201.4 130.06581 12153.2 130.08742 902.8 132.08113 5359.7 136.07611 122689.2 136.08556 1546.0 137.07927 4800.7 147.04320 1047.5 147.11348 6208.7 159.09212 18483.6 163.08672 1378.7 170.05975 1229.3 185.92754 813.8 187.08669 8069.7 191.08205 56114.6 192.08467 3918.2 214.05339 2194.3 222.90541 1210.0 249.09213 7783.7 260.10699 1592.3 277.13336 3676.1 305.09317 1649.7 305.12851 2105.1 306.12561 1069.2 315.18365 1639.8 316.16467 3764.8 322.15546 35318.0 323.15546 3842.7 333.12619 980.6 333.19260 28862.1 334.19449 1781.7 350.14984 9269.8 361.02664 1461.4 361.66812 2020.1 362.02417 3912.1 371.16910 1323.4 375.66928 4080.4 416.23090 4691.4 417.15979 1146.2 432.08899 2123.4 433.18198 1156.2 435.17032 6958.3 480.23071 9111.3 481.23209 1013.1 517.27826 31121.8 518.27875 5814.3 563.26898 1277.6 581.27710 57196.1 582.27924 7724.0 583.27362 1522.7 685.34601 1704.4 686.33197 1206.7 703.35858 15301.9 704.35913 2156.9 719.34564 1362.0 749.34283 2210.4 767.35742 18921.8 768.35846 3943.6 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5028 PEPMASS=468.250823974609 RTINSECONDS=27.287661 CHARGE=2+ CLUSTER=5 65.00712 354.3 69.07078 1521.3 70.06599 1265.4 72.08170 1368.7 78.81123 1560.9 78.81683 729.7 81.19279 643.7 84.08187 334.4 86.09723 45249.8 87.10068 1257.1 120.08126 2116.3 129.10292 1920.1 130.08696 383.2 136.07594 1639.6 143.11945 344.2 147.11298 696.8 171.11339 745.7 175.11926 2494.2 177.10223 486.6 199.15977 747.7 199.18115 35109.4 199.19659 631.2 199.20285 496.7 200.18385 2027.4 223.76385 432.0 227.17612 6642.5 259.14230 490.7 284.19937 1175.9 326.65955 327.8 390.21027 7142.2 391.21472 420.9 411.70590 347.7 467.77335 334.1 467.83884 1332.8 468.10379 8101.7 468.84985 354.8 469.09894 2367.6 488.20679 351.5 505.23596 3094.7 556.30304 335.2 589.30853 375.3 644.41870 448.7 652.30737 2799.5 692.30603 535.3 693.30560 400.4 709.32898 47406.2 709.43597 777.2 709.47540 792.8 710.32959 8324.9 711.32892 554.7 822.41449 6639.0 823.40942 1756.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8830 PEPMASS=475.790588378906 RTINSECONDS=55.237419 CHARGE=2+ CLUSTER=6 67.48478 612.2 67.48889 566.4 70.06263 880.6 70.06596 38818.3 71.06947 552.4 72.08160 25081.7 74.06081 290.0 83.82446 1223.5 83.83076 781.1 84.08154 3640.6 85.89452 238.2 86.04507 240.3 86.09721 2019.9 89.06046 490.6 94.60876 277.5 95.50450 234.2 98.06069 1343.0 106.55958 1065.1 120.08136 6519.4 126.05521 469.7 129.10262 7092.8 130.08672 6277.0 133.08601 1092.4 136.07639 510.3 147.11317 12168.7 151.85269 241.0 169.13409 12214.6 170.13684 297.8 173.12886 977.2 174.57864 270.9 175.11967 354.4 177.11218 301.4 197.12909 7968.7 201.12331 536.1 217.13412 22306.1 218.13676 1630.6 221.12871 291.2 224.61748 343.3 228.17079 472.2 231.11316 1038.1 233.16467 3579.7 239.09459 374.3 245.12910 17173.9 246.13216 1400.8 246.18182 5810.9 249.12378 1314.5 261.16046 4668.4 302.14700 270.4 329.22131 341.7 330.18088 2043.5 344.19806 4261.3 347.22961 7903.9 347.31061 233.4 348.23337 416.0 358.21313 8315.9 359.21793 519.1 362.20868 2219.2 363.21112 522.3 377.72745 516.4 404.24506 344.8 408.22961 1434.9 417.25238 2480.7 417.75186 455.9 426.25577 98769.7 426.39252 455.9 426.75720 25214.6 427.26111 2743.6 429.28262 397.4 431.26053 403.4 433.28076 459.3 443.26651 2844.0 457.28433 1089.8 457.80814 1042.6 459.27063 472.4 461.27701 1018.6 464.25409 341.7 475.36691 909.9 475.79285 1182.2 476.29330 2191.2 477.29056 2494.5 481.27768 270.5 491.26505 2978.6 492.26489 336.9 494.29807 14529.2 495.30331 1758.9 505.28268 3415.3 506.28723 344.5 509.27621 2466.1 510.27805 336.5 514.71429 262.6 535.29602 520.4 540.31738 2029.1 545.92938 284.9 578.34119 367.8 580.34998 485.3 588.32019 5464.4 589.37592 1159.3 590.33374 2698.6 606.33118 3235.5 607.38385 29656.6 608.38672 5122.5 659.39215 323.5 677.40564 491.1 687.38660 3919.3 705.40234 1250.0 723.41608 307.6 736.43866 1019.6 754.45184 34595.4 755.31744 395.1 755.45618 7204.8 756.46173 416.7 833.49011 385.1 851.50439 14580.2 852.50433 3422.9 853.50226 281.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5582 PEPMASS=476.748657226563 RTINSECONDS=31.29253 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429.17795 356.0 435.21249 329.6 435.27328 4785.4 436.27228 387.8 458.27979 285.7 458.80518 418.8 476.26489 456.9 477.26013 314.3 486.27435 485.9 506.31134 5315.6 507.31094 437.0 526.28375 246.4 528.28961 248.4 563.23132 512.9 563.33203 24724.0 563.41357 390.7 563.48187 319.2 564.33575 4488.7 565.32959 296.4 591.32990 231.1 643.35590 1197.3 660.38513 26563.4 660.49170 325.9 661.38788 4659.4 662.38818 349.7 678.35223 309.7 725.38293 316.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6436 PEPMASS=488.285797119141 RTINSECONDS=37.510676 CHARGE=2+ CLUSTER=8 68.86317 242.9 69.07070 1171.8 70.06599 1242.9 70.74959 237.2 72.08155 1673.2 76.92832 426.5 76.93266 391.1 81.01575 499.4 84.04508 425.9 84.08168 1492.3 86.09718 44711.2 87.10061 1515.5 101.07178 388.0 101.10740 270.6 102.05554 285.4 110.07195 331.5 117.55644 255.4 120.08134 6007.3 122.18938 223.4 128.34036 223.4 129.10275 3326.0 130.08698 375.0 136.07591 938.7 143.11830 3143.4 147.11334 1038.2 154.74683 264.0 171.11324 9123.2 172.11594 243.0 173.12907 869.0 175.11940 1281.7 185.16460 254.1 186.12492 507.6 187.10757 286.6 199.18008 375.8 201.12337 437.4 204.13489 6062.2 205.09970 204.0 215.13939 233.6 221.12872 910.8 228.13416 277.0 233.16608 5157.1 239.17592 2674.1 243.11044 940.4 255.14487 237.8 261.16037 1461.6 273.15900 1046.2 279.44730 267.3 284.19760 7422.6 285.19870 482.4 303.20190 2107.2 314.18274 2820.3 318.18063 1575.6 333.15527 366.2 342.17670 1703.4 346.68982 1110.4 347.20502 279.0 359.20718 257.9 360.22455 4376.7 362.17969 390.8 371.20551 374.3 373.21884 1065.7 375.20551 365.6 386.24265 360.4 387.20700 363.1 390.17755 515.3 399.19861 382.5 403.27328 1131.7 418.99515 960.4 422.73651 286.5 423.24039 239.7 431.26190 2075.6 444.22559 544.8 461.25226 1983.2 475.26865 366.8 479.28302 374.3 488.28766 3768.2 489.25082 1968.0 503.25974 391.6 516.78436 361.0 518.26819 272.4 527.30054 438.2 528.25769 932.1 532.29156 329.0 542.26318 317.7 545.20618 377.1 545.23242 361.5 545.30518 21838.7 546.31262 2921.1 560.27716 313.0 587.31885 394.3 588.32831 368.3 589.33850 257.4 600.80731 368.9 631.36176 914.2 641.34253 1061.3 659.36267 518.1 660.39911 317.6 674.36493 921.3 688.36816 321.0 692.37457 19774.9 693.37573 3612.9 694.37769 341.3 805.46136 3159.3 806.45709 311.5 862.48108 12914.3 863.48206 3380.8 864.47198 301.2 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8634 PEPMASS=492.252868652344 RTINSECONDS=53.833365 CHARGE=2+ CLUSTER=9 70.06600 1213.5 72.08165 1944.6 84.04507 349.9 84.08152 1147.9 86.09730 2969.6 92.93342 244.8 95.92590 224.9 101.07187 288.6 102.05559 1692.2 103.05470 1132.5 116.07166 252.7 120.08127 38810.5 120.08939 408.4 121.08467 1663.5 129.10225 1812.1 130.08656 848.9 132.08081 485.5 136.07584 1089.2 143.11833 544.1 147.11336 2777.9 154.39935 224.3 156.01450 232.0 159.09192 2900.3 159.10667 256.8 159.11194 246.7 173.12915 1219.7 175.11972 270.8 177.10274 4530.3 183.14920 1064.8 187.07114 524.3 201.08696 449.6 201.12273 495.4 205.09781 5864.7 211.14378 1022.6 219.14861 457.3 222.72014 337.4 226.02780 263.0 228.89006 231.7 258.10953 2337.2 286.15475 1066.5 294.18216 4866.1 295.18567 241.1 300.15311 510.2 305.10678 322.6 306.15900 1346.0 307.16837 250.1 329.18146 565.3 333.64346 234.1 334.14368 1610.3 357.18274 1997.9 365.64651 374.1 379.64587 307.1 405.17514 921.6 414.85938 278.5 433.22440 385.1 458.24301 384.7 476.25565 443.2 480.26129 6568.7 481.26208 1106.6 486.23300 372.5 491.58008 290.1 492.26279 403.6 498.23480 321.8 543.25653 1083.4 579.33246 2008.7 579.42810 233.9 605.29047 308.5 650.37006 3379.3 651.36475 441.9 690.32404 519.9 761.39838 323.9 779.40607 2577.4 780.41742 264.2 795.40533 393.9 802.40039 259.2 836.43225 7523.8 837.43048 1318.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9144 PEPMASS=492.253814697266 RTINSECONDS=57.522574 CHARGE=2+ CLUSTER=10 70.06628 466.0 72.08168 2046.9 84.04507 241.1 84.08166 1052.0 86.09735 3256.5 93.98025 216.6 102.05571 411.6 103.05460 269.9 110.07228 268.1 120.08134 16169.8 121.08422 247.7 129.10274 2012.1 130.08698 472.6 136.07509 428.4 143.11850 213.0 147.11319 1493.3 159.09233 1238.2 171.14899 363.2 173.12930 780.0 177.10281 1800.2 183.14999 357.3 199.18167 379.7 201.12321 309.7 205.09761 2303.7 224.61531 212.8 227.17459 208.1 258.10794 1045.1 294.14792 243.6 294.18237 2352.8 305.09024 326.7 306.16098 310.2 329.18134 293.5 331.18039 323.6 354.35867 207.2 357.18225 493.9 405.17273 304.5 456.89865 226.4 480.26230 2703.7 481.26566 310.8 492.28101 353.7 543.25665 316.8 579.33197 376.9 627.31769 275.3 650.37244 1413.6 756.51581 355.7 779.40668 1261.8 836.43353 2709.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7249 PEPMASS=500.250457763672 RTINSECONDS=43.363973 CHARGE=2+ CLUSTER=11 70.06598 1433.3 72.08167 2053.5 76.89908 314.4 82.69929 324.6 84.04549 584.8 84.08157 2278.1 86.09728 5787.3 93.07042 568.6 94.71075 459.4 99.56098 380.6 102.05552 2819.9 102.26150 321.9 103.05494 1608.7 120.08134 66914.6 121.08481 3470.3 121.59055 406.6 129.10281 4735.7 130.08678 1789.2 132.08138 421.4 136.07588 2089.3 143.11815 774.0 147.11343 3251.6 158.06110 458.7 159.07764 610.1 159.09183 599.3 159.11357 795.5 167.60913 319.5 171.11319 738.9 173.12920 593.6 175.08742 4815.5 175.11932 1563.4 177.10272 7570.8 187.07179 1900.4 201.08760 2351.4 201.12390 449.3 205.09793 11223.2 206.10121 402.7 222.83069 516.3 247.10916 512.4 258.10944 4646.5 259.14426 423.0 264.13309 399.6 276.16428 379.8 294.18198 7629.5 300.15326 459.5 302.15219 1922.0 304.14291 2809.1 305.11642 521.4 306.14655 467.7 322.15521 2118.1 329.18216 1340.9 330.18872 405.1 332.14124 2018.6 333.14157 412.3 334.13980 3421.1 335.14429 420.4 350.15015 1685.3 357.17886 1834.6 371.03180 337.6 373.18707 2622.8 388.18616 557.3 405.17676 3617.1 430.22424 347.3 441.29590 393.8 446.26431 742.1 447.26718 617.5 458.24792 412.1 459.22839 1509.8 460.18570 440.6 461.22025 4674.2 476.25534 1280.1 478.24643 12046.9 479.24643 1646.9 484.21545 451.6 490.77057 373.7 496.25693 8598.2 497.26059 561.3 500.28775 448.8 500.36273 533.0 502.23434 409.0 504.24551 457.7 559.25708 667.9 595.32471 4311.9 596.33441 496.4 661.31146 418.4 666.36206 7971.8 667.36426 809.7 688.31488 383.1 715.37952 412.9 777.39575 751.0 795.40753 3682.5 796.41876 736.3 834.41486 1507.8 852.42737 13355.9 853.42719 3464.5 854.43115 393.4 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8891 PEPMASS=500.302947998047 RTINSECONDS=55.645353 CHARGE=2+ CLUSTER=12 70.06612 1991.1 72.08161 407.3 72.48862 230.1 73.27953 208.3 84.08166 343.3 86.09724 13307.3 93.44356 232.9 99.55505 199.0 108.96675 208.8 112.08742 268.6 120.07153 457.8 120.08134 16439.1 121.08476 458.9 129.10278 1314.7 136.07611 330.6 145.33862 350.3 145.34929 334.5 147.11296 299.4 157.13394 1231.6 159.09222 381.6 162.09138 1317.6 172.94472 243.4 173.12856 1001.5 175.11937 1246.9 183.14955 1081.3 185.12909 1107.8 185.16522 290.6 189.10367 361.0 189.84479 235.8 190.28481 226.0 191.11653 257.4 199.17973 227.3 201.12366 1452.8 207.11319 6113.6 211.14456 2182.5 212.14331 261.2 217.09802 3080.1 234.51299 229.6 235.10823 5840.5 255.14641 2701.6 272.17288 4092.1 282.18130 432.6 285.16064 297.2 291.19290 10756.7 291.69357 1874.1 294.18134 224.7 302.18454 474.0 305.08658 428.3 306.14481 426.2 310.21259 887.2 326.71097 455.9 330.18182 13054.3 330.22638 379.1 331.18420 1265.3 348.19208 3301.0 354.21362 398.9 371.24106 1932.6 391.23483 962.3 401.21909 244.8 407.26422 227.9 419.23233 495.4 484.32565 2732.4 485.32718 235.3 499.51898 244.4 500.28143 957.8 564.35223 370.2 581.37878 37718.1 581.46405 428.3 582.38196 5785.7 583.37677 374.3 652.41614 10947.9 653.41510 1798.0 765.50061 6672.8 766.49634 1046.0 852.53870 2837.9 853.54205 343.5 863.50360 300.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5560 PEPMASS=505.259429931641 RTINSECONDS=31.130007 CHARGE=2+ CLUSTER=13 70.06254 372.2 70.06598 15221.8 71.06939 381.1 72.08165 945.6 79.70870 1251.2 79.71451 756.3 84.04549 558.7 84.08144 1057.5 86.09721 3223.3 91.05768 1117.8 98.49173 238.8 102.05562 963.0 110.07217 266.7 115.08698 987.5 120.08111 2185.0 120.31687 267.2 123.18186 244.4 129.10275 1418.7 136.07602 10866.0 147.11238 293.9 149.04572 504.7 153.06548 345.9 158.09254 930.4 167.05630 2546.3 167.08142 1865.2 168.05664 358.5 169.05275 433.7 170.06088 239.3 173.12927 308.1 175.11946 6178.7 176.12323 246.4 179.34337 263.1 184.10835 2599.6 202.08664 2736.3 212.10361 8688.4 213.10736 408.0 219.11386 488.2 219.14865 457.1 220.09805 2203.1 220.23471 256.2 230.76801 233.3 238.11931 784.7 241.09187 309.1 247.10829 16661.1 248.11067 977.4 255.14688 313.3 265.11877 31357.7 266.12198 2541.4 271.17709 1032.1 275.10248 1904.5 275.99948 546.7 282.05283 352.6 283.04935 317.8 283.14108 3662.3 288.20355 4239.1 289.20566 455.2 293.11420 2299.2 293.65274 357.4 294.00964 489.0 299.06238 2833.2 300.06226 1573.7 301.05963 3633.6 302.16992 274.9 305.08655 465.2 305.12241 384.5 333.15994 283.3 344.97455 239.1 346.97519 539.8 350.20007 377.0 350.69342 10094.7 351.19357 2228.0 359.02884 939.4 359.20621 29773.5 359.70743 6572.4 360.02603 327.0 360.20822 493.0 361.02625 1061.0 369.98651 2671.2 370.98779 372.4 385.18823 1906.5 386.19363 304.4 387.99759 1066.0 400.98596 355.8 402.21161 540.6 411.01257 426.5 413.18192 941.3 413.26459 353.0 415.03409 300.5 417.03479 2239.6 418.24573 490.9 418.99734 4019.3 430.20966 1938.4 435.27231 7924.2 436.27637 1148.4 440.73550 351.7 445.25577 263.7 463.97012 306.2 486.20285 578.8 505.24728 1064.3 506.31049 13482.6 506.39618 328.8 507.31601 1985.3 516.29639 331.3 543.29089 498.5 557.23334 573.2 586.30273 353.4 603.32623 3663.0 604.33057 464.3 620.23401 403.2 620.35297 21810.6 620.47174 363.5 621.35486 3869.8 622.36121 373.0 630.33813 259.5 631.32141 2098.1 632.33081 274.5 700.38165 2463.1 717.40649 36954.7 717.51514 522.8 717.55859 275.4 718.41083 8168.8 719.41254 954.9 835.40839 245.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9781 PEPMASS=511.270477294922 RTINSECONDS=62.39667 CHARGE=2+ CLUSTER=14 74.44122 605.6 76.29296 507.7 86.09725 13070.0 88.04062 2292.2 108.82565 575.2 109.34649 501.0 120.08176 3097.8 126.05563 982.1 129.06679 713.5 129.10283 765.6 134.29065 576.6 144.06593 13789.9 144.33107 540.2 153.06567 853.9 158.09277 1082.1 171.07704 2792.1 175.11940 8803.5 189.08771 17857.1 191.11801 619.1 199.07219 18751.5 199.18066 992.9 201.12372 7830.6 217.08255 12303.0 222.47906 1297.7 229.11871 3716.0 242.11325 2148.7 296.08743 1167.4 305.10196 1045.5 305.16135 5387.7 314.09897 24413.2 314.13913 1155.0 315.10168 970.0 322.18793 3505.2 332.10953 29940.8 333.11295 942.7 342.20364 935.2 375.24442 574.4 376.19925 3141.2 393.22580 10127.3 399.18976 1101.4 415.25256 591.2 417.19968 4929.6 418.20132 595.9 418.53830 642.9 427.18353 584.6 445.19272 5140.8 447.23599 1305.6 464.26297 38007.2 465.26373 3642.7 485.25751 518.7 511.25760 2068.4 512.27167 565.2 513.27069 686.8 516.22699 627.1 520.29889 531.7 560.32300 1084.4 577.34784 59403.3 578.35114 8964.4 579.35931 604.0 690.43134 15255.8 691.43445 3168.5 691.56335 552.6 702.85516 507.3 805.29572 815.5 805.46033 20899.7 806.45697 4133.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:5975 PEPMASS=521.306 RTINSECONDS=34.102526 CHARGE=2+ CLUSTER=15 72.08156 4733.1 75.95721 987.2 77.93040 1757.8 77.93459 1174.2 84.09929 999.1 86.09720 51440.6 87.05627 1080.7 88.04002 13055.7 89.46134 1261.5 90.49416 3231.1 90.50080 2339.3 91.05807 1352.3 101.07244 1070.8 115.08733 1870.7 120.08102 1290.4 138.09171 1072.6 141.10283 10105.3 149.04483 2059.7 155.11813 17371.6 158.09251 1463.4 159.09190 2041.9 167.05615 8692.9 169.05327 1141.4 175.11948 11213.2 183.11337 21389.4 184.11609 1570.8 199.18108 10163.4 200.13991 171140.3 200.15695 1895.9 201.14297 7331.1 202.14688 1144.2 203.62836 1365.8 223.02548 1405.5 225.04352 1117.3 226.12225 1046.5 227.17561 5852.9 228.10840 1250.0 228.13481 59927.9 228.15393 894.9 229.13698 3855.5 235.14372 1139.7 237.15950 1102.3 239.09453 1506.1 282.18143 1704.1 283.05115 1813.9 291.97708 1133.6 299.06277 15265.1 300.06198 10089.5 301.06003 21814.0 301.11624 1039.5 305.09570 1644.3 307.16586 2191.8 313.22452 1171.3 323.20862 1913.6 324.19452 1526.7 328.20172 1125.0 341.21887 20770.6 345.22458 17545.9 345.97705 1226.8 346.97391 5457.0 361.02661 4094.1 385.96152 5489.7 403.97238 1953.1 414.19742 1551.3 416.61844 1160.3 417.03433 5536.6 469.27713 3569.6 469.77432 1236.3 474.26782 5482.6 478.78143 3175.6 503.55170 955.6 512.79706 1070.2 514.60242 4900.9 514.93274 1187.9 515.27502 991.4 522.26727 4580.4 552.94421 3800.7 553.27618 2068.9 571.28528 3757.8 588.31183 45015.5 589.31543 5911.4 614.97052 6680.8 615.30432 1510.9 648.32843 1666.6 684.36969 1702.4 687.36328 1214.1 701.39648 68036.4 702.40015 14676.4 703.40552 1323.2 797.45245 4572.4 814.30371 1820.6 814.48077 125519.5 814.61780 1958.6 814.65997 1818.5 815.48254 30805.5 816.47827 4322.0 937.55011 14920.1 938.55341 1765.6 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6651 PEPMASS=531.831359863281 RTINSECONDS=39.023957 CHARGE=2+ CLUSTER=16 83.71407 882.6 83.71957 764.7 84.04523 799.6 84.08167 2595.7 86.09718 8743.5 101.07163 449.0 103.28284 446.2 108.44859 423.6 110.07207 541.7 120.08167 2117.4 126.90729 393.0 129.10240 3811.4 136.07597 459.4 147.11339 885.7 157.13356 408.7 169.13388 12062.7 175.12007 598.7 183.14984 10536.4 186.04433 429.3 187.14439 537.5 197.12900 9434.5 200.37720 438.5 211.14467 22851.9 212.14758 1639.7 222.78572 681.9 226.15466 1804.0 231.11305 595.3 244.16614 10421.3 292.20190 710.3 303.21475 418.9 304.15833 539.9 305.08890 663.1 310.17706 2448.9 310.21262 4815.7 328.70547 781.0 330.14011 479.8 377.22952 33053.7 377.28543 792.6 377.73071 7273.5 393.21432 1028.7 411.22360 1751.2 413.23798 705.2 416.29932 526.0 444.28400 765.7 466.27274 2912.6 475.28748 1925.9 482.29874 2593.9 492.28195 4018.6 510.29355 12235.1 511.29785 2213.6 514.31067 528.4 530.25653 1933.9 531.31506 497.5 531.83270 1002.5 587.84052 531.0 591.35309 592.1 609.35925 2082.5 623.37036 818.9 625.34521 656.9 656.40271 5894.9 657.40344 909.4 660.29785 477.0 706.41095 620.7 753.29449 760.6 753.45288 35465.5 754.45367 8054.1 755.45221 614.2 801.49438 684.0 802.49316 1861.7 803.49823 685.5 819.49902 1870.9 852.52533 4724.5 853.52478 644.3 949.56573 1868.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6551 PEPMASS=531.832397460938 RTINSECONDS=38.30432 CHARGE=2+ CLUSTER=17 83.71393 5501.9 83.71992 3331.8 84.08166 2412.5 86.09710 16103.1 100.87925 1384.8 106.46118 1257.2 129.10297 5084.6 130.21834 1320.5 136.07735 2013.5 147.11334 5315.7 147.83189 1364.7 151.64542 1313.0 169.13405 46206.5 170.13760 1965.2 183.14977 39296.8 184.15251 1642.0 187.14525 2214.5 197.12888 30796.2 199.18198 1668.0 211.14474 86953.1 212.14748 6773.5 215.13919 1385.0 226.15561 6486.7 241.15349 1661.0 244.16624 39774.8 245.16847 1899.4 282.21750 1573.5 292.20428 2332.1 305.10950 5413.7 310.17645 9820.1 310.21344 22511.9 328.70200 3045.6 343.23068 2180.8 348.97141 1459.7 377.22955 117338.5 377.28632 2866.7 377.73026 26511.6 378.23105 2211.7 393.21268 6489.4 395.23047 2655.1 411.22546 8748.9 413.23935 2743.9 444.28018 2985.7 466.26611 8868.7 475.29318 5008.7 482.29807 7573.9 492.28195 12711.9 510.29330 48770.3 511.29614 5990.3 531.83417 7088.3 532.32861 2539.2 577.66760 1298.6 591.35095 5039.4 609.36145 8666.1 625.36163 2578.5 656.39880 21618.3 657.40430 2110.1 702.41699 1706.6 706.41907 2195.7 720.43353 2591.8 735.44501 2398.2 753.45276 151470.7 753.56659 2584.5 753.61353 1684.1 754.45563 36466.1 755.45270 2073.7 801.49097 1988.1 819.50476 5177.0 852.51782 18677.5 853.51154 2372.8 949.56927 6430.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10420 PEPMASS=532.79248046875 RTINSECONDS=67.290274 CHARGE=2+ CLUSTER=18 77.94236 221.5 82.57664 204.0 84.08134 388.2 85.60175 234.5 86.09727 2421.6 99.62659 238.6 103.05489 826.7 110.41121 253.1 120.08131 31384.0 120.08968 411.3 120.09560 356.6 121.08431 1282.0 129.10207 1003.1 130.08644 242.3 147.11313 343.6 175.12096 237.8 183.14902 1014.0 186.12270 298.5 197.12814 251.8 204.13441 1554.7 211.14401 314.8 213.08771 293.1 225.04318 249.3 235.10773 326.9 239.09506 345.2 263.10373 956.3 267.14963 16082.9 267.17694 242.0 267.18289 268.7 268.15445 1470.4 271.18121 244.0 275.17233 2536.2 276.48026 253.9 295.14355 2778.2 305.07877 290.9 305.11304 426.4 326.17023 271.1 328.21161 1629.8 328.71011 369.0 346.49356 204.4 353.25558 1090.4 368.21057 208.0 381.24881 1126.2 383.19336 1616.5 388.25461 1231.0 397.01520 213.2 410.17230 2336.4 424.28772 352.2 445.27792 3774.6 446.28018 348.8 452.28625 1126.9 468.28375 720.4 496.27902 2190.1 508.42435 229.8 532.28998 217.6 558.36578 1516.8 567.31787 1664.4 568.32507 216.2 624.33960 322.5 643.34949 263.6 655.28784 232.0 655.41553 15802.0 656.41949 2243.8 752.43188 338.6 770.44214 8405.5 771.44550 1052.1 917.51276 1570.1 918.50317 340.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8403 PEPMASS=534.345947265625 RTINSECONDS=52.077075 CHARGE=2+ CLUSTER=19 78.02000 568.3 84.08154 948.2 86.09715 5813.1 87.05654 655.0 99.72694 536.1 101.07154 649.1 111.65393 645.0 115.08688 848.5 120.08125 3134.7 129.10286 2582.5 130.08667 688.3 136.07622 1042.1 136.87035 590.6 143.11823 49252.1 143.13110 1014.7 144.12286 1166.1 147.11301 2684.6 167.05469 651.9 171.11322 24873.0 173.12895 18883.3 174.13222 834.3 175.11983 931.0 185.16510 2941.2 187.10864 845.3 198.12381 830.4 201.12386 15239.2 213.15994 2262.2 226.11891 9139.0 240.13463 12635.6 242.18707 818.1 254.18579 615.8 258.14508 11738.5 260.19705 3785.8 282.18152 2695.8 300.19229 10447.3 301.19485 624.1 305.08496 1161.5 305.12057 1018.5 311.20709 783.9 321.19360 888.1 325.22327 4100.7 326.22223 687.1 326.67920 560.4 339.20340 9517.9 343.23618 2742.5 353.21878 7739.7 371.22900 7218.1 388.25629 1859.6 413.27637 1219.9 413.92163 570.3 424.29239 698.1 438.26901 1007.8 450.27191 596.3 452.28812 3070.0 467.29855 1051.6 468.28909 1075.8 470.29889 1204.2 485.22736 1267.9 485.30945 64765.0 486.31247 8083.3 489.81961 686.9 503.81787 1094.8 551.35443 786.0 580.38660 2267.9 598.39447 25588.5 598.48322 611.4 599.39410 3908.3 697.32861 1195.1 697.46399 28335.5 698.46704 5287.7 699.32690 560.8 699.46912 774.3 751.46954 789.3 810.54510 7025.0 811.54626 924.9 879.55432 823.6 897.57819 27090.2 898.58258 6724.2 1021.75146 625.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6734 PEPMASS=543.293640136719 RTINSECONDS=39.587207 CHARGE=2+ CLUSTER=20 77.48643 232.1 84.04530 343.2 84.08165 2901.1 84.91196 269.1 86.09139 435.3 86.09726 10922.2 87.05623 321.9 87.10026 362.2 88.07658 259.0 92.95673 222.1 98.06123 267.4 101.07130 291.9 102.05573 494.3 115.08712 455.4 120.08127 1551.1 127.83537 280.1 129.10266 5120.8 130.06526 296.5 130.08711 1871.6 131.08206 280.2 136.07605 1225.3 139.05043 360.4 141.10243 319.1 147.11336 2728.0 153.06448 324.0 157.13423 302.5 159.07776 372.0 159.09209 2247.3 167.19502 219.3 170.09265 531.2 173.12883 2198.1 175.11990 491.9 179.08443 1605.9 181.06119 1036.4 183.11320 1177.5 183.15056 403.9 185.16556 474.2 186.12424 2066.3 187.10703 272.8 198.08791 6153.5 198.12331 358.7 199.18114 449.5 201.12328 2480.0 204.13503 9720.8 205.13704 264.7 211.14368 362.2 212.09520 211.9 215.11517 222.7 219.35397 217.5 226.11946 2975.5 226.14275 253.9 226.15439 315.4 230.11255 290.0 232.14082 321.2 244.16623 2827.6 249.12410 281.4 252.13606 269.3 254.15044 1647.1 256.14267 352.0 258.10739 335.3 258.15787 290.9 262.12268 2137.4 266.11542 467.4 269.16113 1496.7 272.15948 447.7 280.13074 392.1 280.20148 549.7 284.13824 435.5 288.13635 551.2 288.20169 867.5 290.11713 3760.3 290.66656 383.0 297.15787 3534.8 297.19086 648.1 304.66400 310.2 305.08279 259.6 305.11450 426.8 308.19815 2230.4 314.15219 253.4 315.20370 1133.4 317.21780 1410.1 322.66525 6670.8 323.16739 1087.3 325.18619 2257.4 328.14969 236.5 336.66232 2776.4 340.69162 307.1 341.21790 264.4 343.20145 288.2 349.20496 346.5 361.19171 1685.2 365.21753 294.5 369.18439 290.5 381.19366 268.3 381.91742 244.2 383.23093 1895.6 389.18613 5156.6 390.18631 311.0 414.27286 3939.4 424.20166 416.8 428.28659 317.9 428.85623 281.0 440.21255 476.9 464.24414 306.0 467.27875 503.7 483.26028 392.6 493.31982 1823.9 493.78021 260.6 494.27524 456.9 495.30450 328.1 511.32721 24237.6 511.79749 1579.1 512.32996 3509.4 515.32294 441.3 527.25061 299.4 527.77606 492.0 531.27539 554.4 542.81226 371.2 543.12238 2890.2 543.29230 5659.8 543.79596 1630.6 544.12347 247.0 544.30945 456.9 547.27106 1521.2 571.30420 337.1 575.26550 5574.7 576.27020 579.0 595.79327 380.5 606.28540 517.3 628.40320 1125.3 663.42236 255.0 672.32013 1145.7 679.38928 565.0 680.37891 431.4 697.40656 7734.8 698.40558 1444.9 743.43134 1944.6 768.43384 262.6 796.47705 2331.1 797.46967 382.3 814.46765 2045.5 885.50183 2766.6 886.49872 344.4 907.50690 432.6 924.52899 501.5 972.53998 3200.8 973.53577 890.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:4254 PEPMASS=543.313049316406 RTINSECONDS=22.837565 CHARGE=2+ CLUSTER=21 77.48726 569.5 84.08163 5004.7 86.09724 995.9 88.07669 2779.3 101.10806 637.2 127.08700 671.9 129.10272 12549.7 130.06523 2174.9 130.08693 2588.5 130.10556 643.4 137.22015 588.7 141.10301 866.1 147.11334 5103.5 148.01125 514.6 153.10326 638.2 159.09230 1325.2 170.12929 3520.9 181.09781 954.1 181.13377 909.7 186.12393 3811.0 187.10751 1200.0 193.09680 1024.4 198.12425 10244.1 199.12872 904.0 204.13490 21700.7 205.13843 637.2 222.54010 636.1 222.56009 752.6 226.15549 6538.3 238.15547 1140.1 256.16736 695.6 259.11160 699.1 266.15005 5791.7 279.18268 697.4 284.13947 2562.2 286.15555 1168.4 290.15378 8316.5 292.16751 716.5 293.80954 618.8 297.19205 975.1 304.68127 765.3 305.09555 1010.4 308.19754 3415.2 317.21991 2690.8 322.68213 1177.8 325.22464 5375.9 336.68295 4228.7 353.16125 915.2 361.22766 2209.6 371.21298 4083.4 383.22903 4396.2 385.20789 2808.9 385.70981 939.8 389.22229 7981.4 414.27179 9414.3 415.27429 892.0 424.23093 968.8 439.27310 727.6 442.24973 3954.6 455.27643 994.1 462.78741 2293.2 481.77441 1024.6 483.27243 675.4 493.31085 4485.0 494.27365 1047.4 497.29803 4350.0 497.79895 2643.8 511.32333 68035.7 511.81732 3626.0 512.32898 8818.7 513.32434 680.2 527.78619 749.3 539.30261 675.5 543.11920 1069.1 543.31378 25716.5 543.81787 7473.4 544.32043 1101.6 547.30640 2667.7 575.30066 4513.5 657.93341 644.2 672.35571 1086.9 679.39349 1115.5 680.38208 2239.9 697.40710 21043.6 698.41003 5024.3 796.47284 10095.3 797.47986 2635.5 818.48804 3194.1 854.49432 598.4 882.48883 2829.5 924.56830 4778.1 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:3935 PEPMASS=566.793212890625 RTINSECONDS=21.162222 CHARGE=2+ CLUSTER=22 82.48460 629.1 82.48933 606.6 86.09724 13000.9 102.05582 555.2 106.69739 283.7 143.11821 9548.9 147.97418 291.1 151.08826 396.0 152.07198 326.0 157.13416 4897.5 158.96422 1562.9 159.26083 341.5 171.09732 489.3 171.11336 17109.1 175.11986 2511.5 182.19104 358.4 185.12883 4069.9 193.50615 293.5 198.12442 710.2 212.96365 352.8 215.13979 6717.2 224.02258 392.5 229.12338 340.1 239.17690 2102.3 243.13469 8800.6 244.13669 709.7 246.15753 2634.6 252.09482 394.3 284.19772 4995.4 285.19913 368.6 297.15491 510.6 300.15518 1078.9 314.17239 3999.4 351.16956 504.1 357.18738 615.1 368.19177 394.5 374.21497 3877.7 383.19073 622.4 385.20572 1190.9 413.23871 615.6 425.20087 455.2 428.23880 1183.2 473.28317 4041.8 481.74127 1363.3 542.30688 13150.5 543.30487 1408.7 555.30438 307.1 566.38342 540.1 576.29852 1167.4 613.22766 600.5 613.34375 27813.2 614.34448 4574.1 615.34607 387.7 631.29669 648.6 647.33093 680.0 649.30945 1966.0 662.31610 1153.8 663.27686 300.6 720.34650 3568.6 721.34369 391.5 724.37305 2099.8 725.37042 595.1 742.23175 519.8 742.38635 25431.4 743.38867 4348.4 744.39136 463.3 776.36884 591.9 791.35809 416.7 831.37189 321.3 849.39062 2223.1 855.47003 15742.5 855.84137 285.9 856.47418 3958.5 857.47382 437.4 904.44446 522.9 926.50806 5277.0 927.51263 1481.2 936.49316 358.4 962.46161 508.2 1090.39526 307.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9051 PEPMASS=572.343933105469 RTINSECONDS=56.819138 CHARGE=2+ CLUSTER=23 84.08144 880.2 86.09727 15996.7 86.93891 1432.4 86.94508 854.0 110.07206 720.2 112.04103 470.5 120.08130 13518.4 121.08522 619.9 122.15146 470.4 126.05605 480.3 129.10287 2586.9 130.08701 835.2 136.07616 876.2 147.11313 960.0 158.02486 422.8 176.10745 6717.6 183.14944 2442.4 186.09143 888.6 187.14519 1936.1 189.90724 436.4 203.11771 523.4 211.14461 2162.9 215.13913 627.5 221.12909 10902.8 221.15300 641.5 222.13216 588.5 229.12296 437.9 231.11339 24339.8 232.11578 1724.2 249.12399 10028.1 250.12328 402.1 250.73969 465.4 305.10712 877.7 309.15723 858.3 316.20242 746.1 343.21585 1949.5 344.19714 6772.3 361.24384 636.5 391.68570 657.1 391.74319 23066.6 392.24280 6016.0 394.24622 920.0 408.22668 489.3 422.24008 2256.7 474.33380 565.2 505.27817 925.3 511.32855 598.5 523.28809 3378.7 524.28650 528.6 540.32208 464.8 572.33026 484.9 588.37158 721.3 608.36902 879.9 618.36194 2419.1 636.37012 4695.2 637.38013 615.0 654.38464 3748.7 685.42584 14662.5 686.42554 2927.2 749.45642 775.9 764.47046 3346.2 765.46259 842.4 782.47980 50458.2 782.61407 600.0 783.48230 11401.9 784.48212 1603.2 895.56702 7188.0 896.56409 1575.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10181 PEPMASS=579.8310546875 RTINSECONDS=65.41473 CHARGE=2+ CLUSTER=24 86.09150 644.6 86.09726 17285.1 87.26526 1607.2 87.27142 1445.5 120.08147 12670.8 165.02528 539.7 175.11969 9757.7 183.15067 696.2 196.34598 497.8 196.36345 522.9 211.14340 616.4 213.08667 2022.9 233.16559 43236.1 234.16861 3364.0 261.16043 46056.2 262.16409 4037.0 270.10736 638.9 273.11877 637.3 305.09280 1095.8 305.12869 545.2 329.22086 544.9 342.61462 589.3 355.19778 1117.9 363.23975 493.9 374.24265 1068.1 383.19189 787.6 384.20563 1143.0 393.21216 21043.8 393.71359 3925.0 403.23248 2032.2 449.75583 4245.0 450.26102 487.7 573.33716 20719.7 574.33698 2947.8 579.34735 894.0 590.62347 481.6 611.29822 570.9 688.36566 8413.4 689.36377 1999.6 725.38129 543.1 767.40912 888.1 768.39056 1873.9 772.31256 497.1 785.41766 63818.8 785.55670 840.6 786.41925 11977.4 787.40997 875.1 898.50110 15737.4 899.50043 2975.8 1045.56421 4442.2 1046.57727 945.7 1052.95728 531.8 1072.37134 512.0 1189.31458 475.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9527 PEPMASS=590.320617675781 RTINSECONDS=60.440111 CHARGE=2+ CLUSTER=25 84.04515 381.7 84.08181 330.2 86.09246 234.2 86.09715 19242.7 87.10034 481.7 95.82496 563.5 95.83132 334.6 102.05567 441.4 120.08121 6280.2 122.13760 233.5 129.10277 1199.1 130.06532 557.0 132.07091 223.5 132.08105 1647.7 136.07602 1592.3 141.10242 2789.8 143.11723 222.7 147.11299 290.0 155.08163 262.1 159.07640 316.7 159.09195 16974.9 159.10703 473.3 160.09531 946.4 166.08585 291.6 169.10223 822.2 169.13385 2105.2 170.06038 3233.8 173.12907 271.6 175.11942 3818.0 177.10258 9047.2 178.10666 408.7 185.12939 242.5 185.16562 383.5 187.08708 521.3 197.12906 1413.3 201.12300 449.9 205.09772 11586.6 206.10112 967.0 209.09247 283.2 233.16565 301.1 243.13428 277.2 243.92566 295.9 259.28165 311.1 268.16544 1866.3 272.17557 3206.7 273.15753 2099.6 278.15039 280.7 284.14175 367.7 300.17145 2958.4 305.10989 1216.6 318.18204 9511.0 319.18625 871.1 321.15701 922.4 338.18405 1951.4 338.69293 6636.9 339.19897 2942.4 346.15561 1374.3 391.17319 355.6 392.19125 462.1 409.21954 1496.0 423.21942 3343.8 423.72202 950.8 431.73380 2734.8 449.32199 300.9 459.23853 1089.3 463.23315 371.4 474.27118 247.9 476.26849 971.0 480.25757 6167.0 481.25949 336.6 502.27600 401.2 504.26062 4553.8 505.26337 1017.5 543.32806 1074.3 544.32587 289.9 579.32739 4596.4 580.33282 472.2 581.81464 418.3 590.30676 497.0 602.31299 296.5 642.33075 307.4 651.81030 383.1 652.31372 385.7 658.37268 360.5 659.35657 2586.4 676.37939 76418.0 677.25159 570.0 677.38196 14912.9 678.38959 1652.1 725.84460 497.4 731.37714 303.6 743.43976 307.4 803.40588 338.5 845.43591 1519.9 846.42413 285.1 862.45850 19497.6 862.60999 322.5 863.45905 5911.7 864.46478 562.2 975.54602 2749.1 976.54193 1067.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10161 PEPMASS=608.364135742188 RTINSECONDS=65.261848 CHARGE=2+ CLUSTER=26 84.08163 1409.1 86.09718 10965.8 87.04469 1454.3 87.10046 463.4 89.06046 10567.9 91.82816 813.4 91.83463 689.2 110.07089 330.4 115.44362 352.9 120.08139 4818.1 127.08739 313.9 129.10277 2762.8 130.08607 365.7 131.07104 1014.4 133.06133 514.1 133.08638 18627.5 136.07616 10158.9 147.11288 688.0 155.08224 1790.3 169.13342 474.8 175.09816 342.8 175.11903 1933.0 177.11307 5824.1 183.14940 1450.2 187.14482 5449.2 211.14453 1743.4 215.13962 1504.7 221.13846 778.4 226.15521 355.2 227.17429 326.2 242.15007 399.8 244.16656 2895.4 249.16032 31093.8 250.16312 2960.4 269.16153 465.0 277.15524 30995.3 277.19022 739.7 278.15881 3401.1 282.18076 569.7 305.10397 628.7 311.20990 327.1 336.70764 1979.4 337.22162 1609.3 365.22073 3265.6 387.27158 550.4 390.23901 436.4 391.23563 3447.7 408.26120 1588.8 413.74582 9888.1 414.24631 3030.6 429.25327 552.9 436.25745 6070.8 437.25638 508.0 441.25555 397.1 458.28210 405.9 462.27026 2102.4 464.26312 369.8 470.28876 1272.7 486.26651 457.6 502.29932 631.8 510.07419 348.5 516.31244 391.5 555.33069 3355.3 575.35223 419.0 583.22028 467.7 583.32526 12344.5 584.32666 2501.0 591.36237 1489.8 649.36102 497.0 672.40900 4066.0 673.41718 602.2 680.37842 327.0 681.35907 761.7 696.41180 593.3 698.38269 392.0 706.39001 3072.7 707.37946 453.1 729.43445 4528.8 730.43268 1547.8 826.48566 34244.8 826.62866 525.5 827.31482 457.2 827.48590 8484.3 828.48877 1347.5 833.37787 502.5 853.45288 2073.0 854.45178 463.5 924.48633 614.0 939.56677 3356.8 940.56726 1294.4 973.44550 487.4 1025.53479 495.6 1181.62549 772.4 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6811 PEPMASS=620.87353515625 RTINSECONDS=40.118048 CHARGE=2+ CLUSTER=27 86.09711 4155.2 101.95078 716.7 105.94452 2013.7 105.95330 1546.0 106.05738 526.0 120.08119 2690.3 129.10271 1032.2 136.07581 1102.7 145.29323 590.1 147.11362 704.0 155.21118 922.2 155.22501 994.5 156.11359 763.1 157.13402 5082.4 158.09225 1021.2 175.11932 8648.4 185.12880 4103.5 201.12289 660.8 222.96696 829.8 238.37355 702.6 244.16524 1014.1 253.16736 661.4 256.16614 3878.7 262.11816 2204.0 270.19238 702.3 271.17770 2993.8 288.20358 98287.5 289.20642 7464.7 327.20248 2259.9 403.23175 1963.2 528.81256 573.8 596.39191 835.8 599.86438 827.3 603.35394 805.1 611.86591 887.4 612.36407 1161.6 620.35443 691.2 620.87360 115373.6 621.37573 43151.5 621.87616 10481.6 645.35828 1981.9 720.31427 1577.2 784.43158 1101.3 838.51154 2643.5 855.53467 821.3 867.37817 2602.5 881.55725 3091.4 897.51361 1707.5 953.54407 73652.8 954.54645 21583.5 955.54248 4130.8 968.55499 2125.6 980.46173 674.5 1039.58459 4395.1 1040.59644 1069.8 1066.62500 2171.0 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8937 PEPMASS=631.32373046875 RTINSECONDS=55.972312 CHARGE=2+ CLUSTER=28 91.05452 477.1 94.93132 434.5 94.93682 350.5 97.74072 346.8 103.05498 2041.5 111.27096 512.2 111.27979 516.4 120.08130 52873.8 121.08469 2488.0 129.10291 2589.3 130.08665 2322.0 133.04384 1222.4 136.07603 3027.7 137.08072 339.4 147.11340 4097.6 157.13438 490.9 165.10275 5551.0 169.13354 343.2 172.75218 238.7 175.11928 304.1 176.94135 269.1 185.12852 431.2 191.11823 1009.5 197.12915 257.5 201.08736 1202.5 204.08180 346.1 215.13803 443.5 217.09799 1008.2 228.13742 270.1 232.07622 1484.2 233.16548 48513.4 234.16879 3942.6 249.16078 547.1 257.63428 239.8 261.13406 257.9 261.16019 18901.8 262.16443 1554.6 272.12442 2253.7 277.15427 475.4 280.11206 1596.5 288.13431 1308.6 291.08127 1322.5 292.16663 639.4 305.09525 1110.3 308.10681 5060.0 310.17648 9954.7 311.18002 1069.9 314.17178 989.1 345.16202 295.3 357.21329 426.2 361.11789 3448.0 363.20895 482.1 372.21732 264.0 379.14444 1744.8 385.20905 1391.5 408.22137 791.2 421.19052 508.4 423.26053 4756.0 424.26013 492.4 425.25803 299.7 427.70697 2289.5 428.20926 457.6 432.15594 6707.5 433.15549 438.9 454.22568 332.9 480.18909 382.2 492.22504 470.1 494.29944 5468.5 495.30173 1024.2 501.24265 3373.0 501.74295 477.9 508.18832 1689.7 509.19089 321.2 517.24335 1476.8 520.27863 348.0 545.23834 2841.2 546.24066 318.7 551.23016 1487.8 563.26593 369.9 579.22504 5070.9 580.22772 495.5 613.37329 338.1 621.26843 543.8 623.34265 4522.9 624.33807 387.5 630.86865 420.4 631.35944 1702.3 647.28156 492.4 664.31232 2238.6 692.30957 4048.2 693.30981 497.8 694.37909 15271.2 695.38196 3007.3 708.30304 528.0 709.29962 271.2 742.28815 512.3 745.43365 1115.4 836.40479 497.8 837.38177 615.6 854.41003 16791.6 855.40924 5548.0 856.40192 446.0 877.43073 476.9 1001.47870 25834.7 1002.48138 6737.6 1003.47498 1735.3 1114.55127 2300.8 1115.57434 536.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8985 PEPMASS=639.315246582031 RTINSECONDS=56.329908 CHARGE=2+ CLUSTER=29 101.15967 930.0 101.16629 655.9 103.05505 1048.6 110.07188 474.5 120.08130 52471.9 121.08453 2366.5 129.10280 3696.8 130.08653 1961.3 136.07617 3709.1 147.11346 3721.8 173.12869 499.3 175.08710 567.3 185.16505 437.5 201.08698 1995.3 201.12173 447.7 203.25584 402.6 212.70160 507.8 217.09731 2226.6 233.16548 47965.2 233.18649 661.7 234.16905 4066.2 244.29916 475.3 249.15907 640.7 261.16049 16426.2 262.16440 1637.0 270.10910 2119.6 272.12329 750.2 288.13635 873.6 288.17139 4290.3 292.16721 757.1 295.06259 531.7 305.11603 660.8 310.17612 10536.6 311.18091 614.8 330.18192 697.0 338.65799 502.4 341.14523 8578.6 375.13474 466.4 385.20670 502.8 408.22849 552.3 417.17526 2228.1 423.26233 3699.0 424.25522 537.0 426.23648 603.0 430.13525 511.9 454.23074 7337.4 455.23404 531.5 488.21503 5891.1 489.21857 478.4 494.29834 5456.8 495.30389 664.8 565.76526 482.8 601.30090 3296.4 602.30365 487.8 617.29419 1779.0 623.34149 2598.9 639.34241 933.2 665.35608 463.8 694.37805 6731.5 695.36639 784.7 746.36670 495.9 750.38641 743.1 763.40100 19185.6 764.40186 4847.3 797.38373 1772.4 852.39923 863.8 870.39667 630.2 910.46973 34339.1 911.46930 8177.9 912.47339 1813.6 944.45551 495.3 959.44653 1848.4 977.49652 545.6 1017.45856 847.7 1023.54614 2745.9 1024.55725 614.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8382 PEPMASS=657.80810546875 RTINSECONDS=51.9177 CHARGE=2+ CLUSTER=30 90.92760 600.1 91.05502 2394.3 93.40275 496.5 109.12328 383.5 114.51852 429.5 119.05000 1844.3 120.08154 2504.8 129.10262 3038.4 130.08669 1682.7 136.07619 51946.4 137.07942 2117.2 143.11841 23266.7 143.13115 796.2 147.11302 3323.7 166.08685 540.4 171.11357 4979.7 185.16544 575.0 207.11385 1602.4 213.16093 482.8 219.14903 429.6 222.43707 1916.7 235.10663 1528.0 235.14517 2078.5 261.15945 472.5 263.07010 2041.6 263.13928 571.6 283.14328 538.4 289.15558 2240.0 294.18256 3970.9 299.13968 13021.6 305.08948 686.1 327.13400 4346.4 334.17828 4442.9 362.13760 3548.4 409.68997 527.9 426.13428 2020.8 426.20477 785.0 433.21011 416.7 457.24521 4725.8 469.25336 437.1 497.20859 728.2 525.20496 2952.6 565.78314 696.8 572.27502 3163.2 573.26276 606.9 605.29547 2848.2 648.82092 486.6 655.31006 5144.2 656.31665 619.6 657.33380 6022.4 657.71466 732.2 657.83380 4702.4 658.35046 486.6 688.26825 2081.4 719.31091 8197.9 720.30634 550.6 754.38116 8889.2 755.38806 2014.3 818.37744 15008.4 819.38580 3549.7 842.96893 597.3 843.45374 597.3 917.44348 8890.5 918.44757 1840.0 981.44397 12718.2 982.44141 3688.6 1080.50439 7855.1 1081.50940 2257.0 1082.50720 587.0 1144.50269 5796.8 1145.50183 2513.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9560 PEPMASS=663.851379394531 RTINSECONDS=60.712034 CHARGE=2+ CLUSTER=31 110.07186 350.4 111.17038 252.3 111.17809 268.0 119.04983 407.9 120.08108 1415.0 129.10251 1009.9 130.08670 301.6 136.06432 488.7 136.07608 18526.3 137.07938 343.7 143.11787 506.4 147.11299 455.9 171.11307 410.7 175.11932 316.1 185.16498 1110.1 187.14447 248.6 191.40178 238.0 199.17996 352.9 211.14337 365.6 212.10321 434.2 218.14960 1243.4 232.39885 244.4 242.68840 293.8 244.16711 240.8 254.11635 282.9 258.14407 430.8 286.13965 1515.7 299.10233 438.7 299.13968 10677.4 300.14456 1161.9 305.11118 480.8 311.17249 251.1 317.21674 1018.3 327.13394 1009.4 367.19827 257.3 385.20898 400.7 399.22461 496.7 403.19504 364.4 420.27634 270.1 421.20810 440.3 487.32645 2322.1 496.24249 282.6 507.29755 372.1 514.25293 409.7 571.27484 488.5 602.35126 2003.8 638.35089 285.0 656.35986 276.2 663.33496 447.9 664.36749 1315.2 684.35626 1194.5 699.80957 298.5 715.43811 2254.0 721.91852 264.6 750.44806 503.2 751.45349 954.9 752.45026 310.7 755.43829 351.7 783.42755 320.8 828.53302 339.8 885.54321 1736.0 937.43695 316.8 938.46210 300.0 982.55103 523.9 1000.56952 9100.0 1001.56934 2659.8 1163.62878 1312.0 1164.62646 406.1 1265.15930 274.7 1327.51709 338.2 1368.78430 345.1 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:3700 PEPMASS=667.177185058594 RTINSECONDS=20.448865 CHARGE=2+ CLUSTER=32 129.10312 396.6 149.04562 453.0 156.75502 253.3 167.05591 2077.7 173.12936 355.3 221.08348 337.5 224.39027 306.5 225.04285 2003.0 239.09535 1644.9 285.00992 1286.6 299.06125 1308.0 303.02042 462.5 341.01816 1145.3 342.99643 318.7 355.07077 3212.9 359.02921 17115.1 359.08084 391.6 360.02808 1778.0 373.08200 512.2 418.99487 528.5 429.09167 2776.5 430.09058 304.7 667.36584 1266.7 717.35510 1120.5 784.99115 226.9 876.87756 260.6 1184.58948 439.4 1333.91492 332.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:11709 PEPMASS=671.317932128906 RTINSECONDS=77.470712 CHARGE=2+ CLUSTER=33 120.08146 2206.1 121.08385 307.7 129.10234 1948.3 136.07558 523.7 143.11830 384.9 147.11285 346.8 155.08195 409.4 175.11880 1182.5 183.14972 567.7 185.16455 300.5 187.14442 373.7 199.18114 433.9 201.12361 382.7 205.04332 293.8 211.14447 355.3 215.13980 296.8 219.14920 1440.6 224.10402 409.7 224.60101 273.1 227.17809 328.8 229.11964 350.7 252.09802 1736.1 267.11517 311.9 276.16608 499.8 298.08746 289.8 298.14078 405.0 316.09692 36779.0 317.10065 2739.8 334.16565 438.7 349.15796 320.0 359.20206 341.9 371.16940 459.3 389.15750 227.2 394.18475 228.3 411.22247 364.2 423.20328 334.7 435.17102 20261.9 435.22748 257.3 436.17233 2226.6 445.27924 330.7 463.16611 18153.8 463.24072 537.0 464.16785 1862.4 470.23938 1666.4 486.29578 1049.3 498.23499 485.7 534.15320 495.6 534.23956 9605.4 535.24048 1015.7 543.28851 307.9 562.23486 6661.9 563.23883 1047.7 570.27185 481.2 576.29919 406.5 586.29559 950.3 603.21375 613.1 603.32690 24428.0 604.32922 3453.3 650.29840 597.0 667.32587 31456.2 667.43176 658.4 668.32904 5293.6 669.31738 803.0 671.37183 4735.8 699.38098 327.5 716.41248 11298.6 717.41168 1929.5 762.39319 291.6 763.37677 333.3 764.68945 259.6 780.40997 13385.3 781.41547 3231.9 810.39948 397.0 815.48505 2031.6 816.48181 360.0 879.48132 2452.7 880.47235 431.2 962.54346 1619.9 1026.54260 1141.5 1320.30457 379.9 1387.98828 311.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:11955 PEPMASS=704.399169921875 RTINSECONDS=79.416214 CHARGE=2+ CLUSTER=34 103.50297 3386.8 112.40227 858.9 120.08136 8099.8 129.10321 1197.9 137.05807 882.2 147.11320 1297.3 162.09180 3220.4 169.13428 10400.1 172.05945 841.8 188.28853 879.1 197.12894 12367.8 199.07170 1518.8 207.09618 1043.5 207.11339 63445.8 207.13599 1560.5 208.11690 3510.0 215.13982 5756.0 233.16620 1664.5 234.14685 4281.8 235.08125 1809.6 235.10847 72862.6 236.11147 2101.0 243.13470 20122.1 261.16046 3758.5 262.80377 933.9 280.16608 1213.4 289.58679 833.5 303.17203 4408.6 305.10956 3821.0 305.18341 5260.2 310.21439 4474.5 311.66226 911.3 318.18274 6486.4 330.18088 3572.6 346.13962 1525.9 348.15491 764.0 348.19272 29559.7 349.19650 1629.4 364.14951 1735.4 367.23669 1384.6 389.21884 3322.5 390.20041 885.9 401.22070 1113.4 418.20660 1565.6 418.26471 9436.2 449.24026 1736.4 459.22665 1238.1 466.28375 15107.5 466.78656 4849.4 477.23682 5765.3 478.26807 1693.7 486.30872 4068.6 514.30341 8358.4 565.33832 4802.4 585.34540 1295.8 599.39386 3260.5 622.35736 25170.0 623.35345 1472.4 625.34387 1159.7 627.38794 7553.1 643.34369 1191.0 670.42761 1226.0 698.42645 6918.0 735.44257 23046.1 736.44501 5399.0 785.45837 1237.4 803.45135 1030.2 827.45599 1689.3 834.51007 5087.5 913.54926 3504.5 931.56439 94976.4 932.56769 22932.7 933.55579 1856.4 1042.59534 6534.9 1043.58264 1662.7 1060.60498 16025.8 1061.60486 4454.4 1173.68945 11694.3 1174.68286 1806.8 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7900 PEPMASS=708.9052734375 RTINSECONDS=48.275712 CHARGE=2+ CLUSTER=35 101.07163 5619.3 110.07214 314.7 110.16429 1207.1 110.17368 746.8 110.27699 365.7 120.08129 1358.6 128.42908 244.3 129.06610 377.0 129.10229 565.6 136.07600 2115.6 147.11359 285.5 157.13390 1535.1 159.07750 236.4 169.13318 1095.9 173.12955 2335.6 175.11920 1174.5 180.10225 316.7 185.12910 3918.9 196.14453 584.1 197.12946 1967.9 200.10313 1989.7 201.12384 1188.3 202.15585 291.1 214.15561 2445.7 232.14182 483.9 242.15051 1257.9 247.86732 338.7 247.89331 324.1 285.19186 428.7 291.20361 217.5 305.07761 310.6 305.11459 1010.4 313.14600 515.0 313.18774 19401.5 314.18912 1723.0 341.18109 308.6 345.22476 395.2 398.27457 1130.7 426.20938 231.9 426.26956 1743.2 484.23685 273.7 496.26697 3019.2 496.76535 415.4 508.28525 381.7 546.30078 1075.6 579.32587 1688.2 647.30756 453.5 693.37720 384.5 708.39362 2192.2 709.37042 508.0 716.40472 387.2 726.35028 275.3 795.40417 2791.9 796.40216 471.1 815.48694 283.1 828.40808 333.4 851.43854 590.9 894.45935 1029.4 922.45477 1071.6 952.49750 467.8 969.98663 1010.5 970.48328 312.9 973.51764 297.2 974.48743 448.6 991.52368 41327.1 992.52631 10729.3 993.52869 1369.8 1097.54163 270.1 1104.60632 3752.6 1105.58960 1083.2 1232.65649 523.3 1332.66565 334.2 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10509 PEPMASS=710.361877441406 RTINSECONDS=68.002364 CHARGE=2+ CLUSTER=36 102.05534 875.8 103.05445 3196.9 112.27901 1648.2 118.75315 759.3 120.08131 75120.3 121.08444 3110.5 129.10226 1397.6 130.08589 901.6 147.11249 4067.3 183.14981 11421.8 185.09241 1180.2 191.11751 1273.7 211.14493 5774.9 213.08661 4168.1 222.80450 1312.3 222.82626 888.3 227.10439 5021.6 258.14319 940.2 263.10260 3583.8 267.14966 47202.1 267.17322 863.1 268.16229 5115.8 276.15533 1277.2 295.14474 12393.7 305.08829 853.6 305.12292 1001.1 307.15814 655.8 326.17105 4069.3 337.18317 830.4 353.25443 4389.4 355.19977 1794.0 360.15454 999.0 363.20505 982.2 373.20886 36442.2 374.20981 3183.3 381.25122 3422.2 383.19089 4566.0 388.15393 849.2 410.17175 14933.4 411.17242 1391.9 428.21823 2268.1 452.28647 3769.9 468.28030 1047.3 470.22632 959.3 478.23334 1559.6 488.23932 6244.0 496.27551 3647.7 505.78085 12387.0 506.28113 3058.5 507.22348 2917.9 523.32397 1402.0 559.27411 7558.2 567.31189 3391.8 630.31079 15935.0 631.30878 2803.7 638.35266 18345.7 639.35693 3221.6 677.32642 890.3 710.43799 2905.4 743.40063 5895.2 744.39740 1168.4 753.38104 6028.5 754.37964 776.5 790.40961 1350.4 800.41748 32534.2 801.41913 5797.4 802.42511 868.5 835.02496 775.4 864.45215 1192.5 913.50244 11517.6 914.50024 1278.9 992.54169 1151.9 1010.55438 50351.1 1011.55908 15139.4 1012.55243 997.9 1125.58093 24242.9 1126.57788 6797.0 1127.57764 833.8 1268.57483 831.2 1272.63293 3506.4 1309.62354 794.7 1332.58777 1751.2 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8553 PEPMASS=717.392395019531 RTINSECONDS=53.218356 CHARGE=2+ CLUSTER=37 101.07161 5519.7 103.05480 308.7 103.21950 235.5 109.83347 659.2 117.72617 928.0 120.08131 12294.8 121.08449 296.0 125.44274 296.6 125.45614 263.9 129.10231 1488.4 131.95485 303.9 136.07588 385.6 144.05499 254.3 155.08154 1671.4 172.10847 2578.8 175.11882 1753.9 182.09210 1043.0 183.07707 1049.8 185.16464 309.3 199.07147 1580.4 200.10385 3274.6 213.15884 316.5 217.08234 372.1 219.14966 18400.9 219.16971 342.0 219.17426 379.1 220.15237 1240.8 222.76202 482.4 228.13440 2608.7 232.14055 3961.7 247.11823 372.5 247.14458 7164.1 248.14677 555.4 257.12439 500.4 264.16919 433.0 276.13284 522.4 299.13568 408.2 299.17163 1094.5 305.08963 497.1 309.11862 1170.6 316.15244 311.4 327.12912 1204.2 327.16672 1979.7 328.20074 344.9 345.22455 3487.2 347.21005 345.9 357.19330 471.4 359.17191 268.4 375.20322 10248.0 376.20132 1073.2 385.24530 285.5 438.16391 2408.4 446.23886 1583.6 455.18811 548.1 456.17538 1797.8 458.24234 480.2 458.30838 3078.1 503.26242 396.2 529.34845 2882.2 555.24585 926.1 576.31439 1795.1 576.80969 497.7 585.31836 13264.0 585.81885 4573.3 586.31635 581.9 616.27271 532.5 616.37927 13431.2 617.39252 1989.9 642.27734 303.5 695.29462 410.9 715.44867 9147.7 716.44989 1762.4 716.88556 552.9 717.40094 2918.3 718.38239 556.6 844.49133 6134.1 845.49335 1561.4 931.52252 7836.8 932.52234 1644.9 970.52539 1280.7 971.50958 385.2 988.54456 28704.6 989.32172 302.4 989.54803 8003.7 990.52802 394.5 1003.55481 518.9 1041.57068 1544.5 1059.58203 28437.2 1060.33704 423.9 1060.58472 8393.3 1061.56445 568.3 1169.62317 1803.5 1170.61853 4862.2 1171.60400 1484.7 1187.33997 416.4 1187.64136 11515.3 1188.64453 4314.6 1334.62817 545.2 1359.61121 284.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7690 PEPMASS=726.927856445313 RTINSECONDS=46.683368 CHARGE=2+ CLUSTER=38 105.94463 1117.3 105.95334 805.0 114.06271 244.7 120.08167 1052.9 129.10294 1427.1 136.07619 338.0 147.11337 408.9 173.12898 9877.5 175.11934 266.0 187.10889 1014.9 197.12766 284.9 201.12398 12836.2 202.12741 311.4 212.10385 390.3 215.13872 286.1 223.22440 442.6 246.18260 303.3 260.18967 328.6 266.15024 289.2 270.14636 909.8 282.18127 1847.8 284.16193 1093.4 300.19241 3075.1 317.21701 284.4 351.20569 324.6 365.21945 2782.3 366.22507 277.7 369.21420 12696.2 370.21857 1269.8 383.23151 2845.3 387.22559 3391.9 401.24402 266.0 430.30103 505.9 454.30356 380.5 464.28735 1377.8 468.76282 420.3 472.30908 437.5 477.27805 3279.1 477.77707 367.3 482.29868 1776.6 506.23941 380.5 519.52032 247.8 524.24878 361.7 533.82019 519.5 609.32770 339.8 620.30554 484.7 621.28870 322.5 637.33234 1286.9 677.84021 274.6 680.37714 322.5 685.42719 1072.8 690.35803 492.5 691.34430 1333.0 697.87067 335.5 703.86304 999.9 708.36682 1646.4 712.85931 1103.1 718.86780 340.0 726.41895 1957.3 727.39514 398.9 727.87158 3314.1 742.45148 2015.2 789.41107 348.7 790.41528 328.1 791.41736 307.2 807.43927 1894.2 808.43158 365.7 856.48633 1427.7 935.52820 536.3 936.51410 1199.1 953.54425 30625.9 954.54559 8720.3 955.54388 978.3 1066.63208 1627.3 1153.65845 3423.5 1154.65503 1078.7 1252.71924 1293.3 1253.73865 331.9 1340.76624 361.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7991 PEPMASS=727.418762207031 RTINSECONDS=48.939711 CHARGE=2+ CLUSTER=39 106.05368 2198.1 106.06303 1867.7 106.16599 453.5 119.99098 407.4 120.08144 931.9 129.10297 2033.6 130.08737 717.6 147.11314 972.5 173.11205 514.2 173.12901 18834.6 174.13164 786.6 183.11287 513.2 187.10811 2295.7 197.12889 619.5 199.14568 562.0 201.10251 585.0 201.12407 31054.3 201.14136 427.7 201.14610 558.0 202.12677 855.1 213.08879 535.3 238.61894 716.6 238.64284 585.9 241.19350 544.3 246.18027 550.5 252.13417 454.5 255.17159 675.3 266.15024 966.1 268.16675 852.7 269.18759 767.4 270.14502 2027.1 282.18137 5149.1 284.16028 3046.8 288.15646 606.2 296.19620 503.0 300.19235 8299.7 305.11514 514.9 317.21924 715.2 337.39017 391.1 351.20276 1821.5 365.21970 6984.5 368.25778 829.3 369.21414 29412.9 370.21594 3146.7 383.23053 8501.5 387.22522 6970.3 388.22989 491.2 401.24051 718.5 430.30182 645.6 454.18637 433.4 454.30264 1891.2 464.28799 4123.9 465.28839 471.0 472.31262 704.7 477.76865 7886.3 478.26938 2238.1 482.29886 5755.6 500.30344 609.2 501.34073 487.4 507.22037 1681.1 525.23267 2017.6 534.30450 687.9 596.34894 606.8 610.31976 1673.3 612.29675 445.5 620.30341 774.6 638.31628 4560.1 681.35846 499.0 685.42780 2202.1 691.34088 843.8 709.35480 5977.4 710.35901 735.5 727.43878 543.9 742.29950 607.5 742.44739 12520.2 743.45044 2277.2 780.42786 900.7 808.42432 7404.4 809.42120 1731.7 811.47357 508.0 826.43048 856.7 857.47131 4996.3 858.46979 769.1 936.52289 5236.8 937.52118 1853.4 953.54651 2850.9 954.52887 76220.2 954.71350 1229.9 955.53143 19061.3 956.55011 2772.2 1067.60999 2018.3 1068.61682 570.6 1154.64954 5533.0 1155.65002 882.6 1253.70862 2216.3 1254.71436 492.0 1328.61060 501.6 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:4499 PEPMASS=733.382202148438 RTINSECONDS=23.6346 CHARGE=2+ CLUSTER=40 101.07168 1644.0 110.07168 305.5 120.08141 593.9 121.06910 249.5 127.08705 253.6 146.70508 241.1 155.08189 565.9 158.96451 285.9 175.11917 2812.5 176.10753 282.4 186.08813 1031.9 188.08902 272.2 189.71609 238.3 203.45718 255.5 221.12877 8295.1 249.12434 2157.3 261.12527 272.3 262.41626 268.4 266.11703 276.1 276.13535 921.5 304.16208 419.8 305.10736 669.8 313.83163 285.7 333.15265 247.5 359.17377 470.6 361.15161 1256.1 377.18478 911.5 389.18985 317.4 403.23038 460.1 419.73172 1767.7 434.20374 1417.4 458.20013 307.0 500.22012 270.7 516.78430 8567.0 517.28583 3070.3 531.29022 1880.1 545.29510 5375.2 545.79657 1855.0 600.31897 3229.4 600.81354 7212.8 601.31543 2442.1 601.81268 288.7 609.32214 1722.5 609.82654 375.2 644.37646 477.7 648.80554 274.0 665.33899 507.6 682.85742 1448.2 683.36627 991.6 701.39758 5637.8 702.39655 1137.8 724.37878 551.3 724.87048 1791.3 725.37524 454.2 733.38318 14072.5 733.88293 5465.6 734.38672 1264.3 737.37292 481.1 765.36853 433.5 805.35583 271.7 822.39661 452.1 838.45093 2359.3 858.44965 233.5 935.50623 7110.9 936.51105 1767.1 1015.52673 353.5 1032.55786 5799.2 1033.56934 1492.2 1089.58276 10183.1 1090.58350 3092.5 1091.58191 284.1 1112.55420 276.4 1162.57739 334.4 1178.93347 276.9 1200.62585 996.0 1217.64368 2303.3 1218.64453 532.6 1291.65198 520.8 1328.15381 522.4 1328.58032 307.4 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8415 PEPMASS=770.393737792969 RTINSECONDS=52.15413 CHARGE=2+ CLUSTER=41 120.08131 14912.3 127.06218 480.0 127.94745 897.9 127.95778 837.0 129.10280 1017.1 136.07594 1730.1 140.78137 493.6 145.94328 434.5 159.09200 500.1 165.10248 1921.9 175.11942 4491.2 184.10869 883.4 185.09227 1732.1 187.14429 2435.2 197.12889 540.2 202.11969 1890.1 204.21388 443.0 212.10350 6114.4 213.08772 2026.2 215.13956 1486.1 227.17760 491.2 230.07823 816.3 230.11453 4403.2 233.13904 723.3 233.16537 19657.8 234.16849 601.1 246.15622 2315.0 253.09732 850.3 259.10806 785.7 261.16107 7807.8 262.16144 462.1 276.13556 6427.4 278.18677 513.2 280.16565 1764.1 298.76166 416.6 300.16455 533.8 305.10330 1536.5 308.16077 952.0 317.19315 4961.4 325.18802 1649.8 334.12067 553.3 343.16064 525.1 343.20148 754.7 359.17371 3325.6 365.12030 419.7 377.18161 1912.7 388.15524 433.7 389.22147 5384.6 440.21707 855.0 445.25000 653.7 446.23785 472.4 462.27582 515.2 463.22754 579.0 472.25760 6667.3 473.25800 946.4 480.18335 781.4 480.25772 16597.4 481.25870 2351.8 490.27170 3689.7 493.21359 526.8 502.27884 501.8 578.25604 594.6 585.34503 710.5 595.28418 10691.1 596.28717 2061.2 605.28082 458.3 622.30603 2414.0 622.79688 601.3 623.30023 924.8 631.31396 10619.0 631.81415 3172.7 650.31995 616.9 668.33105 875.7 696.33032 955.3 696.83337 534.5 708.36829 5718.7 709.36652 1046.4 770.38635 801.2 787.36383 536.7 805.38245 783.2 822.41467 15806.5 823.40906 2791.7 919.43964 490.7 920.40820 2719.6 937.43970 35919.6 937.65912 808.5 938.44696 9836.9 948.42114 1595.3 1033.49146 622.6 1050.52490 18767.5 1051.52185 5435.7 1107.54187 925.6 1133.55933 946.7 1134.54553 974.3 1151.57397 32217.1 1152.57202 10168.5 1153.57031 880.6 1226.62830 454.0 1244.57544 1943.4 1261.60645 2612.1 1262.60339 7957.7 1263.59399 2520.0 1279.63208 8942.9 1280.63489 3102.6 1426.69482 571.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7293 PEPMASS=774.349060058594 RTINSECONDS=43.680046 CHARGE=2+ CLUSTER=42 115.08715 26489.5 129.05554 2577.7 129.06653 1768.2 129.10260 3823.6 129.16736 1091.8 130.08684 1947.1 136.07622 950.7 141.06693 981.9 143.08195 43205.3 147.11296 4309.5 155.08235 1434.0 173.09189 1952.5 181.06007 1155.2 185.09169 1519.4 199.07108 3786.3 199.10815 9884.1 201.08775 6396.2 213.08696 1605.1 217.08223 1730.3 222.55099 1138.8 227.06650 10935.7 227.10338 16815.9 228.10353 732.5 231.98540 801.2 240.10048 900.1 244.12936 3094.9 245.07716 17311.9 248.16122 11149.9 249.12358 1286.3 272.12512 9254.5 277.12009 1776.4 298.10556 1178.8 305.11264 1926.4 316.11447 13490.2 324.11957 1452.4 342.12991 5133.3 344.10507 1485.5 346.18109 783.5 374.17096 7121.9 378.16693 1728.2 387.15091 12139.5 388.15558 956.1 411.22510 10456.0 412.18213 945.7 453.16501 1670.0 475.21344 837.4 484.20258 922.8 489.20084 3081.2 503.21439 6642.3 533.75952 1298.2 558.29523 10216.6 572.27203 5341.7 572.77240 1242.6 581.27844 38186.5 581.77863 12239.4 586.25140 4324.9 604.26257 3599.3 618.24084 1836.4 638.79669 1508.7 659.34247 15532.6 660.34302 3620.7 719.29065 1668.6 723.33832 1806.5 733.31567 4758.5 751.32831 6962.1 765.86096 1292.2 770.36993 1593.6 774.39966 1014.5 788.38879 15622.3 789.37836 3195.8 914.39526 4436.4 935.45288 27454.7 936.45789 8226.0 1015.45068 1182.7 1046.47314 3839.1 1047.48389 1936.1 1064.49744 16825.4 1065.48999 3475.9 1066.51111 1944.4 1075.55798 964.9 1125.51965 1118.9 1143.53748 5191.0 1161.24683 1672.0 1161.54944 75346.4 1162.55225 29031.1 1163.55688 3813.7 1276.57239 18220.8 1277.57764 7426.4 1278.57971 1022.6 1292.60828 966.3 1335.98608 3245.7 1387.62573 2535.5 1405.61841 6542.0 1406.62439 1513.0 1430.55872 911.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8056 PEPMASS=782.413879394531 RTINSECONDS=49.440507 CHARGE=2+ CLUSTER=43 112.49940 2372.1 112.50938 1760.8 112.61965 441.8 120.08128 6045.6 129.10289 797.8 131.11806 2034.6 136.07596 8531.2 143.62244 432.4 147.11177 481.4 173.12836 863.1 175.11935 2125.5 183.14934 1983.2 208.10901 518.6 211.14438 1002.4 222.67342 498.0 225.12553 1507.9 242.15099 7268.6 246.15836 541.8 249.16032 2882.4 253.12410 790.5 253.14972 871.2 272.90756 437.7 277.15527 1647.9 283.14462 31460.2 284.14908 2947.8 294.17999 736.5 298.17685 1963.3 305.10538 551.3 311.09799 833.4 311.13971 40573.0 312.14346 3118.7 317.19339 634.6 358.19037 496.3 379.20660 554.1 388.22781 3025.0 405.21524 2224.2 406.21313 740.1 424.22272 7452.3 425.23120 642.6 433.20877 534.2 439.19815 647.8 441.25003 3642.0 506.27969 500.9 506.77512 3879.2 507.27560 900.6 517.27448 537.7 552.28394 945.1 561.80060 10452.1 562.30225 2033.7 618.32233 619.2 698.35248 433.1 715.37524 14001.6 716.37817 2636.7 782.38800 858.0 783.41272 497.8 802.40906 11235.2 803.41296 1724.4 838.41772 601.1 915.49127 6057.8 994.53687 1033.5 995.52686 1719.7 1012.54462 88820.6 1013.54810 22596.8 1014.54572 2833.7 1029.89221 524.8 1122.59167 2197.2 1123.57898 7584.1 1124.57019 918.9 1140.60620 10730.5 1141.60022 3670.4 1218.64270 569.2 1253.67883 4229.3 1254.68970 1019.6 1335.13452 567.5 1335.54541 568.8 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8314 PEPMASS=787.424499511719 RTINSECONDS=51.389356 CHARGE=2+ CLUSTER=44 113.61295 3825.0 113.62314 2683.9 113.72552 892.7 113.73344 664.4 120.08138 7040.4 129.10327 761.7 131.05536 522.9 131.11855 1369.1 136.07600 10018.8 155.81012 537.4 175.11919 1005.8 183.14999 2057.8 195.46400 565.0 208.10800 879.9 211.14478 2256.9 225.12468 927.1 242.15076 10125.0 249.16127 1403.6 255.62782 720.0 255.65288 536.9 277.15582 3259.7 283.11813 745.8 283.14474 38449.4 283.18063 961.4 284.14810 4032.4 294.18280 689.1 305.08557 1221.7 305.12030 1017.5 311.09793 1127.0 311.13965 49966.3 312.14227 5325.4 322.17468 802.1 339.20309 3993.1 379.20386 1360.5 388.23138 3876.7 405.21405 3740.4 406.21338 1112.0 406.71820 18280.8 407.21793 3464.8 420.75296 596.4 424.22421 14004.5 425.22388 946.6 433.21005 1142.4 439.20184 765.8 441.25174 6163.4 521.27588 690.4 552.28333 2508.7 566.81006 7031.1 567.30829 2946.5 614.84753 650.4 620.34747 689.0 638.30609 675.4 649.34320 776.0 690.66211 1324.6 715.37457 6151.0 716.38232 625.9 723.35327 690.1 762.42590 843.7 787.39172 763.4 795.40271 3069.6 796.39905 726.0 812.42908 43278.1 813.42993 11360.6 925.50983 5112.8 926.51459 1239.9 1005.54443 728.1 1022.56586 122267.1 1023.38458 701.3 1023.56769 31885.0 1024.57104 4164.4 1133.59338 6547.3 1134.58337 1131.8 1150.62732 5926.1 1151.62622 2733.3 1175.59778 764.0 1176.54675 677.5 1263.71240 4444.6 1264.70068 1161.8 1325.87244 1126.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9662 PEPMASS=828.393127441406 RTINSECONDS=61.484593 CHARGE=2+ CLUSTER=45 120.08111 3054.7 129.10266 4248.1 130.08626 1260.0 136.06203 1747.5 136.07419 2027.4 147.11327 4026.4 148.04253 1315.9 159.09198 1240.9 162.05858 3380.1 185.05615 629.3 190.05383 65638.1 191.05646 2432.7 197.12917 14474.5 198.08684 684.9 200.13887 627.2 201.12408 725.5 214.12051 647.5 215.13959 18035.7 216.09895 4049.6 216.14142 564.1 218.15065 12422.9 222.55864 2018.8 225.12340 2141.3 231.09718 717.4 234.12456 1068.4 243.13400 3127.9 255.09808 11998.0 262.11710 2305.2 291.16653 658.7 300.15628 1267.5 301.08377 689.5 305.10791 1128.7 308.16086 3584.9 311.17398 604.7 315.16599 3382.2 319.05334 1242.2 319.09662 49032.5 319.13092 817.0 320.09793 2892.9 322.17532 588.4 326.17163 11686.7 329.18286 1188.5 331.23553 6000.7 340.18689 1043.5 344.18329 4654.6 350.13483 2751.9 368.18018 2373.8 386.17517 2182.9 398.20682 971.1 402.27228 10572.1 403.27454 866.9 404.18661 13186.0 410.19464 797.3 414.17120 763.1 416.21594 850.9 423.18790 737.5 428.25055 1144.0 432.11462 521.6 432.18048 16690.3 433.17780 774.1 440.21445 983.9 441.20190 684.4 444.21103 751.7 458.22870 762.5 469.23022 3344.6 479.17737 1065.8 509.18887 2835.3 511.29391 889.4 515.21973 6963.9 517.29742 5883.0 518.30414 595.1 527.24530 606.6 533.22900 9550.2 534.23340 700.1 539.28595 933.4 545.26575 590.0 552.22827 657.6 557.29333 2378.5 562.21478 2217.2 564.27661 649.9 565.26526 1053.4 580.22693 6484.2 608.25348 756.5 619.27026 796.3 623.30896 602.7 629.26251 2561.9 630.25885 658.2 647.28302 3369.9 647.78967 1034.0 665.30670 947.4 675.29865 1073.8 680.36407 11527.5 681.36621 2357.6 682.34210 5242.6 691.30530 751.5 693.30762 2808.5 701.32074 777.9 728.32654 967.7 729.32837 606.0 746.34058 14435.0 747.34662 3200.5 748.33417 721.2 764.35052 2588.0 776.31342 1045.3 787.39606 925.8 787.89001 1023.9 791.38580 805.3 793.34021 2286.4 809.40698 9578.0 810.40527 2122.3 812.35895 656.5 823.34045 1005.8 828.48389 8695.9 859.35541 720.2 876.38135 2310.9 877.36761 794.5 894.38214 3500.7 910.45355 44103.5 911.45740 9716.7 912.45721 733.1 990.44391 1325.0 991.47070 696.2 1007.47235 1328.1 1009.52740 13538.7 1010.51819 2898.5 1045.47839 633.4 1061.52856 2326.8 1078.49915 699.2 1105.55701 737.6 1106.54810 2081.5 1119.48364 769.7 1123.56531 20358.8 1124.56580 5025.9 1125.56091 893.1 1180.55652 784.1 1196.51294 1166.9 1206.59521 1161.9 1207.59045 5138.9 1208.59570 694.0 1224.28955 925.0 1224.61353 45142.2 1225.61230 14100.8 1226.61389 1206.6 1235.60071 931.1 1293.56226 2163.8 1294.58105 967.5 1320.66040 1051.7 1337.70447 5501.1 1338.70374 1326.2 1448.73145 1272.3 1449.70471 1314.9 1466.74524 9474.9 1467.75232 4565.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9651 PEPMASS=878.439575195313 RTINSECONDS=61.403052 CHARGE=2+ CLUSTER=46 129.10280 341.4 132.83925 2298.7 132.85237 1588.6 132.95108 598.2 132.96118 588.5 136.07600 586.0 161.09294 314.9 175.11938 1714.7 189.08740 415.0 209.09209 342.1 217.13394 8276.1 218.13690 618.6 222.40570 477.6 222.42647 430.9 233.12901 345.1 245.12900 11936.9 246.13139 470.7 261.12524 303.5 262.15576 5475.0 268.13013 1802.6 276.13477 2284.3 286.14444 414.8 291.13895 302.4 298.88815 529.2 298.92194 486.2 299.13632 510.9 303.17801 1531.8 305.08072 351.4 305.11694 573.3 345.19351 1441.8 355.17728 547.6 373.18777 23735.5 373.24347 600.2 374.19031 2322.6 405.21222 489.0 415.20020 646.9 416.26022 312.3 432.22711 360.2 433.21078 1412.0 450.23953 325.7 473.28702 3143.1 508.22186 418.3 516.25281 321.1 525.24792 1789.2 526.23517 533.9 543.26135 1510.6 544.25806 358.7 561.26770 683.0 570.22803 482.2 576.26636 358.9 588.23553 577.1 593.41687 446.0 598.31500 1976.4 598.81592 412.6 620.35321 4544.8 621.41138 581.9 653.33606 4910.6 653.83795 2264.3 662.34265 1063.3 681.76367 333.1 709.28662 335.3 719.42377 3546.6 765.82678 314.5 775.89185 1785.4 776.39410 383.0 784.40173 4173.1 784.90814 1654.0 839.46265 405.8 840.47095 441.7 848.46326 2106.0 849.46692 407.7 878.45416 2385.3 935.49780 5212.5 936.49432 674.6 986.54108 622.6 1021.50928 356.2 1098.56140 3541.3 1099.58655 1177.7 1177.59802 621.3 1178.58606 573.3 1179.59595 362.4 1195.61377 71571.1 1196.30408 461.7 1196.61560 22880.3 1197.61670 4948.7 1201.68103 349.9 1305.65063 529.8 1306.65454 3153.9 1307.65186 1131.5 1323.67456 6312.2 1324.65857 2178.9 1325.67847 418.9 1470.75195 3599.4 1471.73901 1258.7 1567.79517 2270.3 1568.78711 477.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:13400 PEPMASS=944.501770019531 RTINSECONDS=89.522208 CHARGE=2+ CLUSTER=47 136.07591 457.8 143.08194 1949.5 143.40100 1224.5 143.41472 574.5 143.51311 595.3 155.96570 364.4 175.11975 2682.8 183.15002 313.8 185.12883 1539.7 199.18112 639.4 201.12395 1389.3 211.14450 2162.0 220.92148 284.0 227.17537 640.1 229.11853 3254.9 235.49628 358.0 246.15729 3141.2 256.16693 3287.3 258.10880 329.0 277.11911 607.2 297.18140 360.2 298.21243 464.2 300.15564 6524.2 301.15839 571.8 324.22754 1130.8 325.18951 420.3 326.17090 457.5 341.25485 405.8 342.20325 4187.6 343.20459 619.8 353.18124 1122.9 359.24057 3194.5 360.15512 450.2 368.21738 466.2 371.19287 17019.3 372.19849 2294.7 385.24429 1424.4 390.19995 341.6 406.16382 328.6 413.23972 4893.5 414.24759 561.1 438.27155 1455.6 439.25739 4139.2 440.25851 566.8 455.28220 416.8 456.28293 5653.8 457.28580 1270.7 466.26608 1905.1 472.32352 1354.4 473.24426 337.7 481.30777 388.1 484.27774 15120.2 485.27737 3342.4 518.25714 554.3 526.32068 1195.2 552.33905 1562.5 553.33862 517.5 569.36053 1939.2 586.37189 3684.6 587.37183 672.7 597.36267 2849.0 598.36932 442.5 603.35077 402.7 631.34619 1483.0 647.31409 451.0 715.41425 3968.3 716.41504 1595.9 744.43433 391.7 745.42261 435.6 760.39020 551.0 776.35272 387.8 819.36157 324.2 828.49365 2688.5 829.50464 1212.2 873.46246 489.8 885.51672 13444.5 886.51746 5461.4 887.51312 1253.6 889.41394 403.5 917.47076 339.0 944.52856 2143.9 988.52545 367.6 989.00146 666.1 989.51038 452.6 996.55682 1264.5 997.54578 511.3 1002.51642 432.3 1004.42426 386.9 1014.55939 10971.3 1015.56219 5258.5 1016.56036 572.5 1059.53967 459.7 1125.59351 1571.5 1126.58521 589.7 1143.60193 13440.3 1144.60461 7228.0 1145.60303 1360.1 1254.64832 528.8 1272.64832 1319.9 1273.63904 1683.2 1274.63892 434.1 1290.67261 36635.5 1291.67273 22789.4 1292.66919 4530.0 1386.74060 919.9 1403.38745 443.4 1403.75696 11939.1 1404.76245 8637.5 1405.75891 2030.9 1516.84033 2680.3 1517.83447 1948.1 1631.85461 2287.0 1632.85706 1963.3 1866.90125 315.2 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10787 PEPMASS=978.0177 RTINSECONDS=70.224432 CHARGE=2+ CLUSTER=48 152.06873 6970.0 152.08305 2866.4 152.18007 4185.6 164.63365 2880.6 164.64696 1783.8 169.09779 2584.7 169.13388 3029.1 171.11401 1888.2 175.11952 7721.5 185.16551 1852.9 186.12434 34002.6 187.12737 1586.8 197.12883 1498.8 199.17937 1361.1 213.16098 5653.4 214.11951 22127.2 215.27139 1295.1 227.17500 1530.5 232.13972 1716.3 233.16550 28839.7 234.16920 2427.9 261.16025 41714.9 262.11954 38907.4 262.15201 1825.5 262.16519 2307.3 263.12430 5701.9 265.15442 1670.5 276.16727 129953.3 276.20190 2891.8 277.16998 10192.2 295.63574 2951.6 300.15598 11560.8 305.11121 2183.6 310.17801 2381.5 316.16635 3129.9 327.20413 21914.4 328.00375 1190.5 328.20694 3206.4 329.22510 2020.4 330.18323 2357.0 333.19461 2579.2 342.15021 1422.4 344.15967 2253.2 347.20999 1715.7 354.20511 1977.7 361.18768 48427.8 362.19119 8489.0 371.22711 1407.4 375.15912 2280.7 375.20361 138475.1 376.20724 22987.9 384.22726 6365.2 389.18051 5651.4 391.19470 15848.1 399.22589 2129.0 423.25980 1628.0 426.19913 2105.7 429.25137 24245.4 430.25592 4861.5 440.28903 8483.4 443.26700 5984.9 446.27713 51248.7 447.28085 12083.0 457.24490 10656.0 459.22363 2485.9 467.29108 1904.7 474.27249 74091.3 475.27371 16161.1 485.26172 1689.8 486.27130 5417.4 488.29169 6455.6 495.25952 1346.7 496.24643 2650.8 513.27124 5156.7 514.26947 8607.3 531.29761 6415.5 539.28723 7693.4 540.28296 1650.5 542.33405 12347.8 543.34271 2072.9 558.29431 2582.6 559.36145 8482.8 560.36774 2194.4 561.26733 1823.5 570.32727 6248.9 579.28070 2372.0 587.31445 24779.9 588.32318 2684.3 591.80957 9267.9 592.31274 7810.8 598.29126 1598.6 599.36145 3064.2 609.32355 2162.7 611.31384 1653.3 615.31635 3236.6 625.30292 2793.3 626.35699 2900.3 627.34454 8366.8 629.33679 2438.9 643.31616 13321.2 644.33716 52714.7 645.33984 13594.1 646.35187 2372.6 657.32422 2180.8 660.33929 14128.4 661.34027 5400.3 710.39178 1708.9 728.40179 8089.9 735.59766 1486.4 738.37177 1926.8 741.88116 2399.8 745.42938 2447.0 756.39240 13073.4 757.41656 19939.1 758.42517 5492.8 773.41974 17527.3 774.42621 6184.8 854.44714 1941.0 871.46637 60989.5 871.66187 2213.0 872.46783 20339.5 873.46326 2576.5 907.45966 6189.1 908.46320 3023.5 969.51843 2043.9 986.49463 24416.1 987.49261 9410.8 991.46710 1673.1 1018.49597 1581.5 1085.56702 8184.6 1086.55151 2666.7 1164.60449 6420.0 1165.59924 7905.9 1166.59619 5323.7 1182.61462 280024.1 1183.61731 156369.9 1183.93896 2387.9 1184.62061 27937.0 1185.61157 1774.3 1206.60083 2051.8 1293.64954 5719.5 1294.64941 5859.2 1311.66052 32251.3 1312.66223 22421.0 1313.65442 3103.3 1326.99768 2479.0 1350.67676 9275.6 1351.66516 11859.2 1352.65039 2031.5 1368.67810 188190.3 1369.68005 123512.1 1370.67932 28373.0 1371.69116 1878.3 1463.74487 2472.3 1464.76428 2622.8 1481.76392 89248.2 1482.76367 71257.8 1483.76013 17518.3 1484.77002 2248.4 1491.72522 2203.9 1492.75867 1599.9 1580.81396 9027.4 1581.83313 8450.6 1582.85400 1856.5 1694.86536 6976.5 1695.87256 6080.8 1852.91455 2067.7 1853.88611 1824.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:6699 PEPMASS=414.25 RTINSECONDS=39.337184 CHARGE=3+ CLUSTER=49 86.09721 35918.8 87.10061 1015.9 91.88730 513.2 95.38361 579.8 97.10646 665.4 112.08733 767.0 113.38324 522.2 115.08704 2478.9 120.08134 978.7 129.10326 786.6 132.19814 643.1 136.07625 987.8 143.08173 1172.4 153.72769 512.1 156.11372 2072.6 157.11909 1272.0 157.13399 60269.8 157.14526 589.4 158.09235 2734.2 158.13686 3306.7 163.54927 472.6 175.11961 11780.3 185.12906 17713.2 192.36232 698.1 222.75188 878.6 225.68163 513.8 228.17039 546.8 253.16661 2946.4 256.16537 4001.5 270.19165 657.8 270.61255 557.8 271.17804 4304.9 288.20358 110154.2 289.20691 12501.3 301.14307 720.3 302.14517 3310.9 305.11124 1006.6 324.20508 674.7 344.97568 3151.1 373.17621 561.2 395.24149 906.7 403.23178 1107.7 404.43857 527.0 412.26877 2807.7 414.16760 1220.8 414.27094 24427.4 415.03485 4122.8 428.76239 529.9 457.77072 3818.5 458.27563 963.8 460.29562 608.9 493.29398 14723.4 493.79678 5814.6 494.29413 1240.1 514.27032 509.9 520.29980 1302.6 528.81329 62611.7 528.88269 1023.7 529.31482 28195.9 529.81519 5098.4 532.27332 942.7 575.31506 707.0 585.35522 6060.5 585.85602 2855.6 626.40167 2719.7 627.34839 2423.1 645.35608 3725.6 646.35498 753.9 654.39917 2800.2 671.41565 833.4 697.43384 4708.4 698.37939 9302.1 699.38910 2838.3 752.40314 896.6 769.42249 60736.7 769.58899 908.3 770.42493 20086.9 771.43176 3930.9 784.43604 2469.7 882.50861 7652.3 883.51080 2561.7 897.51465 2746.5 900.51495 712.8 1013.59955 660.3 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:4267 PEPMASS=489.257080078125 RTINSECONDS=22.914436 CHARGE=3+ CLUSTER=50 101.07172 35723.9 103.94816 3947.1 110.07216 5461.3 120.08134 74564.9 121.08507 4597.2 127.08698 37879.6 133.26729 3041.9 140.08170 3963.6 155.08142 26146.0 158.09560 14162.3 160.11230 3518.2 165.10211 6571.7 168.07713 13367.2 175.11974 35511.1 176.10768 14790.3 177.10248 15146.8 186.08946 4093.4 203.11899 3822.1 212.13878 6677.5 221.10971 8538.8 221.12895 319041.4 221.16539 4943.5 222.13268 29450.8 234.12340 4172.9 234.75873 3540.0 235.12027 4016.4 249.12428 32389.8 250.12749 5645.8 266.11386 21701.0 276.13528 6847.9 283.14026 6463.7 304.16229 13724.4 305.09045 6135.9 305.12570 6437.7 361.19843 3530.9 389.19315 6744.1 400.88123 4132.4 403.22900 15355.1 419.73068 38917.3 420.23251 13163.4 424.72141 16605.8 459.25409 6696.5 459.75589 5158.0 468.25671 20911.3 468.75858 6363.5 472.23029 27295.3 473.23492 6018.8 500.22501 7752.1 516.78375 95654.2 517.28528 39058.1 517.78699 5801.2 531.28894 30048.5 545.29443 94791.1 545.79700 37701.1 546.29236 5889.1 557.24854 6746.6 600.31689 61234.0 600.81238 186722.6 601.31305 87845.3 601.81390 21827.2 609.32397 7857.9 609.82373 5435.5 642.34259 4389.5 644.37518 21441.4 670.33594 6191.7 682.85577 5692.8 683.35883 3751.8 701.39581 100420.5 702.40289 27469.2 702.51147 3304.8 761.40277 5239.3 838.45453 48625.4 839.46979 23955.8 840.46063 3529.2 897.44373 3864.5 935.30219 6770.8 935.50629 121596.2 936.50952 48478.6 937.51074 7285.8 1027.50269 4650.8 1032.55481 13534.8 1328.91614 3532.9 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:3660 PEPMASS=503.575622558594 RTINSECONDS=20.310231 CHARGE=3+ CLUSTER=51 127.08702 2524.1 129.10280 867.2 136.07617 2085.2 149.04535 4916.0 155.08118 1126.1 167.05577 11345.3 168.05664 459.5 175.08694 1263.7 221.08456 1008.7 224.38878 242.2 239.09547 4614.3 240.09723 377.8 242.11465 332.5 272.13791 373.1 281.05133 3787.8 282.05167 346.7 299.06219 34182.1 299.09555 628.3 300.06262 5146.6 300.13339 1487.4 305.09439 277.9 341.01770 432.5 344.97702 6480.2 345.97623 1197.3 358.98267 341.4 359.02936 7643.5 360.02887 1277.4 367.83792 363.1 368.15686 450.6 402.28357 310.4 414.97305 310.1 415.03726 10757.2 415.10202 312.3 416.03772 3723.0 433.04688 920.8 503.10562 465.7 504.75262 360.3 553.27032 416.5 553.77649 235.5 562.28058 1555.8 562.78040 1263.1 564.81799 257.7 604.34869 378.8 643.36115 230.8 661.36310 3601.0 662.36316 842.3 677.82397 467.4 678.82098 407.3 824.42542 2854.7 825.42755 901.5 1008.46625 294.5 1026.49841 381.2 1123.56421 375.2 1432.54199 245.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:8908 PEPMASS=511.949676513672 RTINSECONDS=55.747072 CHARGE=3+ CLUSTER=52 116.50530 860.6 120.08131 69853.4 121.08434 3381.9 129.10229 10716.2 130.08624 1487.8 136.07574 909.1 141.06587 783.7 143.11789 1865.0 147.11305 3245.7 169.13330 2844.4 171.11313 1163.0 175.77469 981.4 183.14972 9255.1 184.31873 808.3 185.09178 4722.1 196.06070 1035.3 197.12875 1329.8 211.14429 5937.9 213.08780 5772.0 222.74692 1510.4 235.10727 1176.4 236.16806 1199.1 263.10239 1054.5 267.14951 25476.5 268.16650 6808.7 275.20901 7160.0 295.14355 5003.4 305.08914 1190.6 325.22253 4407.8 326.17010 4038.3 331.74106 775.6 353.25525 1866.7 360.15482 1293.9 372.71515 1507.8 381.24954 1221.9 383.19223 6865.0 384.19366 893.7 410.17023 5652.5 452.28665 1422.0 470.22336 1066.4 471.26038 1327.8 471.32996 26437.1 472.33047 4172.4 496.27518 3433.5 507.22437 1529.4 511.29898 1257.6 514.31104 1313.1 530.26538 1491.5 562.83667 15629.8 563.34143 6138.7 567.31042 1812.9 586.35736 1638.7 611.35486 821.0 620.35431 6502.8 620.84912 1691.7 654.34772 3581.6 673.38806 10660.7 674.38727 3525.5 677.33221 9277.6 678.33301 1924.0 744.42664 20872.1 745.42920 5656.2 790.41254 3464.2 857.50739 4817.7 858.51251 1095.6 914.53271 24372.8 915.53674 6493.5 1027.62817 5992.3 1028.61841 1021.9 1124.65442 1484.6 1125.66406 882.7 1335.10156 1697.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:7702 PEPMASS=529.628723144531 RTINSECONDS=46.761571 CHARGE=3+ CLUSTER=53 120.08149 6172.5 128.10739 5541.9 129.10286 9652.8 130.06508 1051.8 130.08664 4857.8 139.16927 692.3 143.11871 2523.5 147.11311 6187.3 155.08165 4027.9 155.11873 1397.6 158.36107 516.0 159.09203 2444.5 173.12895 81985.8 174.13232 4696.2 175.11937 1346.9 185.16531 1193.2 197.13058 642.8 198.12419 730.6 199.18048 957.7 201.12387 18505.0 202.12630 962.0 218.15027 4830.3 223.16188 1125.5 226.11900 5154.5 229.11900 714.4 244.13115 994.0 275.17252 3825.6 288.20374 969.4 300.16000 578.8 305.10684 892.6 354.21417 3072.5 359.16849 986.9 372.22510 31998.0 373.23068 4666.4 420.74146 802.3 432.25372 1029.4 444.25989 790.6 472.25253 3780.2 489.27783 4745.4 490.28275 743.1 501.27917 669.9 508.27698 770.5 519.29266 6807.6 520.29376 1322.4 529.31439 1177.2 536.31213 4739.3 536.80841 2565.5 559.69971 722.9 588.34583 1309.3 590.25110 646.0 593.82520 1155.2 637.33960 22027.3 637.84125 12498.3 638.34277 3327.8 654.39514 678.8 659.38391 2722.0 682.39349 2406.4 684.87439 2337.9 685.38055 2108.0 693.88184 53590.1 694.38397 33682.0 694.52032 995.3 694.88544 13249.6 695.38251 1013.9 705.37311 2308.7 743.41553 1158.0 743.91687 676.8 755.38831 2768.7 770.42395 767.4 774.41327 4389.6 775.41150 1430.0 831.46692 770.2 840.47656 2336.5 841.47620 977.7 868.47040 8852.5 869.46918 3422.5 874.45410 2554.0 875.46008 926.2 887.49786 704.1 902.11829 589.0 902.45135 3292.1 903.45154 1005.1 915.51520 4065.8 916.51361 770.9 987.54181 9304.7 988.55768 4639.8 1015.53851 19974.1 1016.54364 9812.3 1017.53528 1247.1 1169.60620 2844.3 1170.61267 1180.4 1212.65479 2668.9 1240.65759 4663.0 1241.64758 2692.5 1258.66504 763.7 1340.41943 856.0 1639.04724 748.4 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:9552 PEPMASS=551.636962890625 RTINSECONDS=60.647688 CHARGE=3+ CLUSTER=54 119.04975 1636.9 120.08148 2454.2 127.17680 269.1 129.10269 5670.0 130.08694 1018.6 136.05865 290.3 136.07608 25892.9 137.07950 2256.5 137.56894 215.7 147.04437 428.8 147.11307 1123.5 155.08186 333.3 159.09233 357.7 169.13324 273.9 175.11876 831.7 185.16469 1155.9 204.13966 359.4 213.15900 325.9 215.13901 2143.2 216.13559 383.0 226.83377 245.2 228.17188 969.7 231.09854 1473.3 234.14571 1303.5 239.09453 300.2 240.09811 302.5 241.08379 526.8 242.11386 530.7 243.13475 3089.5 249.13023 300.3 249.16034 15300.6 249.18425 253.1 250.16389 2581.7 259.09348 4619.6 260.09634 414.5 277.15515 2887.6 291.16620 958.0 305.08459 397.1 305.12238 378.5 323.82809 251.7 324.19080 272.2 326.17249 1056.8 330.99387 372.9 342.20126 289.9 344.18579 263.8 354.16663 1815.2 355.17004 273.1 370.20789 916.8 372.17725 5325.4 373.18018 1213.0 388.21979 8625.6 389.22446 1571.5 414.27136 388.4 425.23987 395.6 445.57040 230.8 453.26355 1885.9 453.75983 1035.5 457.26291 427.8 457.85358 217.2 471.24576 932.4 474.28558 555.3 475.82593 234.6 485.26263 1047.5 486.26508 342.3 502.79016 328.9 503.29541 268.1 517.27429 333.0 518.29651 1205.8 535.29230 3515.9 536.29443 902.8 551.28076 225.1 559.33411 1236.4 580.14233 252.3 589.30994 431.0 614.85321 1164.3 615.35156 376.6 617.36389 283.2 620.30359 498.5 623.85449 2453.5 624.35968 1762.9 624.85297 294.0 646.33386 235.0 664.33307 4044.1 665.33484 1378.1 671.36755 322.0 679.37708 2717.9 679.87238 1897.9 680.37494 570.2 688.37952 7044.0 688.88104 5135.1 689.38208 1144.1 694.42395 302.2 704.34125 556.5 705.33777 267.5 712.42474 409.5 730.42975 289.6 744.92352 2779.9 745.42651 2985.0 745.92072 1527.5 746.42096 307.3 759.39874 313.8 777.41779 6071.1 778.42218 2602.6 841.47461 871.4 842.48535 364.2 887.50012 302.2 888.51318 311.4 905.51245 6196.0 906.51733 3293.4 907.50861 1001.9 935.94733 259.5 954.55182 421.5 971.53711 268.4 988.56342 407.3 1004.57886 2539.8 1005.57812 1345.6 1103.60852 286.3 1117.67615 260.4 1118.67468 311.6 1246.71216 358.1 1323.65894 1185.7 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:11598 PEPMASS=579.0134 RTINSECONDS=76.614338 CHARGE=3+ CLUSTER=55 120.08141 3349.5 127.08677 900.1 129.10266 1111.0 136.07607 490.1 136.36752 251.5 141.68164 245.4 143.11861 983.3 147.11314 970.4 155.08209 1538.5 157.13426 1169.6 167.05562 289.3 169.13403 1804.5 171.11290 465.2 173.09187 361.2 183.07568 310.8 185.12939 1594.8 187.10809 2171.1 191.11842 968.8 195.11348 296.7 196.14513 374.0 197.12924 1313.7 199.18095 1012.1 200.10312 1687.2 201.12384 341.1 204.13493 1768.5 214.15610 1390.1 215.10341 1303.4 217.13382 1161.8 219.11398 451.6 226.15559 1443.9 227.17570 1163.4 228.10133 275.4 229.11913 1582.7 242.15080 998.2 245.12843 1308.8 252.13409 503.5 254.15100 2071.2 261.16171 506.7 270.14514 3065.9 283.17685 362.0 286.14053 1281.2 299.06396 376.3 301.18771 6976.7 302.19043 883.3 305.09161 443.9 310.21347 949.1 313.18741 10510.9 314.19052 1425.7 318.18295 252.9 328.18652 377.8 339.23981 1348.3 341.18430 460.1 347.21964 388.5 355.07092 370.9 355.23718 587.7 357.06586 491.3 367.23386 1336.6 369.17737 320.4 369.28915 256.6 370.20929 302.3 380.23059 2101.1 381.24658 1125.4 395.23422 284.7 398.15411 338.0 398.23972 34264.7 399.24344 6549.7 400.24545 312.9 420.99811 290.3 425.23996 2091.0 426.27231 7333.8 427.27512 1230.1 438.26791 304.4 454.26968 274.5 466.27081 363.1 480.31955 990.7 482.26218 3830.8 483.29071 1899.3 484.29559 281.7 494.33777 374.0 509.30954 288.4 511.36148 1239.9 527.29993 487.9 539.35638 2919.1 540.35773 406.8 545.30939 6280.0 546.31091 1546.3 551.35620 345.4 579.24908 1208.4 579.33844 1155.2 579.41492 1292.7 581.33557 417.5 595.34534 1512.0 596.37860 4416.5 597.37878 1365.2 608.36969 413.3 616.34760 5964.5 617.35522 2121.2 679.41205 318.7 694.41425 435.0 715.41364 2316.0 716.41577 1518.8 766.94263 272.4 785.41962 997.0 792.49933 1954.3 793.50183 869.7 830.44415 4254.6 831.44983 2197.6 832.45013 346.0 836.48932 341.5 943.52808 2226.4 944.52014 997.4 986.50146 1354.8 987.50824 378.2 1020.61133 1144.5 1021.60559 426.4 1196.65674 303.9 1309.76770 242.1 1319.83972 548.1 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:12472 PEPMASS=640.669555664063 RTINSECONDS=83.443596 CHARGE=3+ CLUSTER=56 133.04305 4102.0 141.10339 553.7 158.09486 614.7 159.09190 2798.6 174.59569 588.6 174.61079 554.0 175.11931 6268.6 190.06380 752.1 197.12825 673.5 199.10793 2134.3 205.34976 449.9 218.05998 2322.5 219.14983 1023.2 226.11850 1955.4 227.10339 6773.6 228.10760 496.6 229.13101 777.8 232.11247 2935.9 233.13272 618.5 240.13463 2840.0 242.15005 1025.8 245.12825 917.8 246.15750 2643.1 258.12381 698.7 260.10712 1046.5 303.14886 654.1 305.09326 3695.7 317.12933 2015.3 329.93765 614.6 330.13181 491.4 331.14337 821.7 340.18741 4055.7 342.21664 620.4 349.71402 20824.4 350.21603 5756.5 352.29816 504.3 359.24100 4264.5 360.24768 511.7 366.20074 751.6 380.19632 4572.8 389.18530 1179.7 405.16016 4463.9 408.70712 2150.6 409.21219 514.0 417.22723 763.4 423.24841 5396.2 443.21872 4217.4 443.71915 631.7 453.27252 1050.7 460.22092 1846.4 472.32571 14958.6 473.32858 2552.5 499.27652 680.5 502.26556 691.2 511.26636 747.2 518.24463 2064.6 524.30853 780.8 533.22064 758.9 573.30768 2081.4 575.26520 2702.8 582.30591 4432.2 583.30444 660.2 601.27814 1042.4 601.37097 12862.4 602.37225 2242.2 618.30823 3388.2 619.31494 540.2 641.35437 579.2 646.30426 19241.0 646.39789 448.8 647.30273 4309.0 648.29919 672.6 680.41174 824.9 681.39484 2756.4 688.33563 709.3 695.39319 3421.8 696.38446 770.8 698.42157 106590.8 698.56281 1438.8 699.42468 28310.9 700.42700 3020.5 703.33136 604.3 714.36316 1093.0 715.33063 716.0 731.39191 2224.0 742.36298 906.8 743.35858 861.7 752.41119 2019.5 759.38544 9436.9 760.39069 3002.7 771.38727 653.1 772.36182 840.3 788.41272 1133.9 798.40582 1109.4 813.34711 480.7 816.40607 6421.2 817.41522 1968.9 821.42993 1016.3 828.46106 1211.3 833.44397 1010.3 845.48993 46607.5 845.67621 1235.5 846.49377 12844.7 847.48785 2440.1 863.36041 1100.2 867.42719 559.2 885.43323 9821.6 886.43701 3295.0 912.43787 2845.2 944.55951 13188.9 945.56378 5077.6 948.44208 845.1 949.44635 887.5 958.43158 1214.5 966.45868 548.1 976.44000 6501.3 977.44147 2560.9 984.49335 719.0 985.52014 683.9 1011.50507 1173.2 1012.52509 704.5 1057.48877 528.9 1075.50305 2251.0 1104.58777 2994.6 1161.60620 3674.1 1162.59143 935.5 END IONS BEGIN IONS TITLE=mzspec:USI000000:EK_Q_07:scan:10776 PEPMASS=652.3482 RTINSECONDS=70.142088 CHARGE=3+ CLUSTER=57 141.06653 488.1 155.08173 811.3 158.09265 797.3 169.13400 7370.4 171.11316 1187.9 175.11923 2259.5 177.11189 3275.6 185.16566 893.5 186.12404 5840.1 187.07274 792.8 187.12643 556.6 197.12973 3884.4 200.13924 925.7 213.15901 595.0 214.11780 2549.2 226.15501 531.5 228.13443 1060.6 230.07739 2890.1 233.16545 8843.4 259.14078 490.8 261.16031 5703.1 262.11865 5825.4 262.16235 1181.2 276.16736 37393.5 276.20169 1217.8 277.17072 3550.8 280.16434 541.6 284.12402 1103.0 294.16180 4915.3 294.66290 959.5 296.65631 477.8 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nf_output/MASSBANKEU.mgf.tsv0000644000000000000000000000000115002223502014514 0ustar rootroot nf_output/LEAFBOT.mgf.tsv0000644000000000000000000000000115002223521014140 0ustar rootroot nf_output/AASDB.mgf.tsv0000644000000000000000000000000115002223463013703 0ustar rootroot nf_resume_cmd.sh0000644000000000000000000000117315002223436012715 0ustar rootrootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_parameters.yaml -w /data/nf_data/server/nf_work/01736916a59145289851237719ce8ce6 -with-report /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/01736916a59145289851237719ce8ce6/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/01736916a59145289851237719ce8ce6 -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000153515002223436015057 0ustar rootrootcal_all_pairs: gnps cluster_method: Falcon create_time: 2025-04-23 10:45:02 PDT-0700 description: Falcon_test [15] fragment_tolerance: '0.5' input_libraries: LIBRARYLOCATION/LC/LIBRARY input_spectra: USERUPLOAD/dev/Xianghu/Incremental_test_1/EK_Q_07.mzML library_analog_search: '0' library_min_cosine: '0.7' library_min_matched_peaks: '6' library_topk: '1' massql_filter: None metadata_filename: '' metadata_per_file_grouping: 'No' min_cluster_size: '2' min_peak_intensity: '0.0' networking_max_shift: '1999' networking_min_cosine: '0.7' networking_min_matched_peaks: '6' pm_tolerance: '2.0' precursor_filter: '1' redu_metadata_integration: 'No' task: 01736916a59145289851237719ce8ce6 topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: '1' workflow_version: SERVER:2025.02.12;WORKFLOW:2025.04.11 workflowname: classical_networking_workflow workflowdisplay.yaml0000644000000000000000000003325215002223436013702 0ustar rootrootname: classical_networking_workflow displayname: STUFF Views: - name: Files Summary displayname: Files Summary viewname: filesummary displaytype: datatable parameters: filename: nf_output/summaryresult.tsv columns: - title: "Visualize" data: - title: "Filename" data: "Filename" - title: "Vendor" data: "Vendor" - title: "Model" data: "Model" - title: "MS1s" data: "MS1s" - title: "MS2s" data: "MS2s" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View LCMS Run `;}}]' - name: Cluster Summary displayname: Cluster Summary viewname: clustersummary displaytype: datatable_serverbig parameters: filename: nf_output/networking/clustersummary_with_network.tsv columns: - title: "View" data: - title: "Cluster" data: "cluster index" - title: "Parent mass" data: "parent mass" - title: "# spectra" data: "number of spectra" - title: "precursor charge" data: "precursor charge" - title: "RTMean (Min)" data: "RTMean" - title: "sum(precursor intensity)" data: "sum(precursor intensity)" - title: "Compound Name" data: "Compound_Name" - title: "Network Component" data: "component" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { var filterdict = { type: "select", param: row["cluster index"], column: "#ClusterIdx" }; return ` View Spectrum
View Raw Spectra in Cluster
View Network Component `;}}, {"targets": 8,"data": "component","render": function ( data, type, row, meta ) { return ` ${row["component"]}
View Component Alignment `;}}]' - name: Library Match Results displayname: Library Match Results viewname: librarymatches displaytype: datatable #datatable parameters: filename: nf_output/library/merged_results_with_gnps.tsv columns: - title: "View" data: - title: "#Scan#" data: "#Scan#" - title: "Compound_Name" data: "Compound_Name" - title: "Ion" data: Ion_Source - title: "Precursor m/z" data: SpecMZ - title: "Cosine" data: MQScore - title: "Shared Peaks" data: SharedPeaks - title: "MassDiff" data: MassDiff - title: "Adduct" data: Adduct - title: "SpectrumID" data: SpectrumID - title: "Smiles" data: Smiles columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}, {"targets": 10,"data": null,"render": function ( data, type, row, meta ) { return ` `;}},]' - name: Network Components List displayname: Network Components List viewname: networkcomponents displaytype: datatable_serverbig parameters: filename: nf_output/networking/component_summary.tsv columns: - title: "View" data: - title: "Component Number" data: "component_id" - title: "Number of Nodes" data: "number_of_nodes" - title: "Number of Edges" data: "number_of_edges" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Network Component
View Component Alignment `;}},]' - name: Raw Spectra List displayname: Raw Spectra List viewname: rawspectra displaytype: datatable_serverbig parameters: filename: nf_output/clustering/clusterinfo.tsv columns: - title: "View" data: - title: "Cluster" data: "#ClusterIdx" - title: "Filename" data: "#Filename" - title: "Scan" data: "#Scan" - title: "Parent Mass" data: "#ParentMass" - title: "Charge" data: "#Charge" - title: "RT" data: "#RetTime" - title: "PrecIntensity" data: "#PrecIntensity" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Original Spectrum
View Mirror
View LCMS Run `;}}]' - name: Network Pairs List displayname: Network Pairs List viewname: pairslist displaytype: datatable_serverbig parameters: filename: nf_output/networking/pairs_with_components.tsv columns: - title: "View" data: - title: "CLUSTERID1" data: CLUSTERID1 - title: "CLUSTERID2" data: CLUSTERID2 - title: "DeltaMZ" data: DeltaMZ - title: "Cosine" data: Cosine - title: "MatchedPeaks" data: MatchedPeaks - title: "ComponentIndex" data: ComponentIndex columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View Mirror `;}}]' - name: section displayname: Network Visualizations viewname: section displaytype: section - name: Visualize Network in Browser displayname: Visualize Full Network in Browser viewname: visualizefullnetwork displaytype: linkout parameters: baseurl: /dashboards/networkviewer urlparam: - usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network.graphml - usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf - name: Visualize Network w/ Singletons in Browser displayname: Visualize Full Network w/ Singletons in Browser viewname: visualizefullsingletonnetwork displaytype: linkout parameters: baseurl: /dashboards/networkviewer urlparam: - usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network_singletons.graphml - usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf - name: Export Network in Cytoscape displayname: Export Network in Cytoscape viewname: visualizecytoscape displaytype: linkout parameters: baseurl: https://cytoscape.gnps2.org/process urlparam: - task:[task] - name: Export Network in Cytoscape with Singletons displayname: Export Network in Cytoscape with Singletons viewname: visualizecytoscapesingleton displaytype: linkout parameters: baseurl: https://cytoscape.gnps2.org/process urlparam: - task:[task] - override_path:nf_output/networking/network_singletons.graphml - name: section displayname: Downstream Analysis viewname: section displaytype: section - name: Downstream Analysis - Run Transitive Alignments displayname: Downstream Analysis - Run Transitive Alignments viewname: downstreamtransitive displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:Transitive_alignment_workflow hashparam: - input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - input_pairs:TASKLOCATION/[task]/nf_output/networking/merged_pairs.tsv - input_spectra:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf - description:Downstream from [task] Classical Molecular Networking - name: Downstream Analysis - Overlay Custom Network displayname: Downstream Analysis - Overlay Custom Network viewname: downstreamoverlay displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:gnps2_network_overlay_workflow hashparam: - input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - input_mgf:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf - description:Downstream from [task] Classical Molecular Networking # CMMC - name: Downstream Analysis - CMMC Enrichment Analysis displayname: Downstream Analysis - CMMC Enrichment Analysis viewname: downstreamcmmc displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:cmmc_gnps_network_enrichment_workflow hashparam: - gnps2_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - gnps2_mgf:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf - networktype:CLASSICAL - datasource:GNPS2 - description:Downstream from [task] Classical Molecular Networking - name: Downstream Analysis - Feature Augment Network displayname: Downstream Analysis - Feature Augment Network viewname: downstreamfeatureaugment displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:feature_augmentation_workflow hashparam: - input_features:TASKLOCATION/[task]/nf_output/clustering/featuretable_reformatted_presence.csv - input_spectra:TASKLOCATION/[task]/input_spectra - description:Downstream from [task] Classical Molecular Networking - name: ModiFinder - Localize Analog Modifications displayname: ModiFinder - Localize Analog Modifications viewname: high_throughput_modifinder displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:high_throughput_modifinder hashparam: - matches_path:TASKLOCATION/[task]/nf_output/modifinder_input.csv - with_library_search:"0" - name: section displayname: Download Network Files viewname: section displaytype: section - name: Download Network GraphML displayname: Download Network GraphML viewname: graphml displaytype: download parameters: filename: nf_output/networking/network.graphml - name: Download Network with Singletons GraphML displayname: Download Network with Singletons GraphML viewname: graphmlsingletons displaytype: download parameters: filename: nf_output/networking/network_singletons.graphml - name: Download Consensus MS/MS MGF displayname: Download Consensus MS/MS MGF viewname: specms displaytype: download parameters: filename: nf_output/clustering/specs_ms.mgf - name: Download Merged Metadata File displayname: Download Merged Metadata File viewname: metadatadownload displaytype: download parameters: filename: nf_output/metadata/merged_metadata.tsv