flow_filelinking.yaml0000644000000000000000000001041114572074155013771 0ustar rootroot- parameter: input_spectra target: input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML - 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/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf - parameter: input_libraries target: input_libraries/BMDMS-NP.mgf - parameter: input_libraries target: input_libraries/LEAFBOT.mgf - parameter: input_libraries target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf - parameter: input_libraries target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf - parameter: input_libraries target: input_libraries/RESPECT.mgf - parameter: input_libraries target: input_libraries/MIADB.mgf - parameter: input_libraries target: input_libraries/NEO-MSMS.mgf - parameter: input_libraries target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf - parameter: input_libraries target: input_libraries/CASMI.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/PSU-MSMLS.mgf - parameter: input_libraries target: input_libraries/IQAMDB.mgf - parameter: input_libraries target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf - parameter: input_libraries target: input_libraries/XANTHONES-DB.mgf - parameter: input_libraries target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf - parameter: input_libraries target: input_libraries/HMDB.mgf - parameter: input_libraries target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf - parameter: input_libraries target: input_libraries/MMV_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf - parameter: input_libraries target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/MASSBANK.mgf - parameter: input_libraries target: input_libraries/BILELIB19.mgf - parameter: input_libraries target: input_libraries/GNPS-IOBA-NHC.mgf - parameter: input_libraries target: input_libraries/GNPS-MSMLS.mgf - parameter: input_libraries target: input_libraries/GNPS-EMBL-MCF.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf - parameter: input_libraries target: input_libraries/GNPS-LIBRARY.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/MONA.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf - parameter: input_libraries target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf - parameter: input_libraries target: input_libraries/UM-NPDC.mgf - parameter: input_libraries target: input_libraries/LDB_POSITIVE.mgf - parameter: input_libraries target: input_libraries/MASSBANKEU.mgf - parameter: input_libraries target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-MISC.mgf - parameter: input_libraries target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf - parameter: input_libraries target: input_libraries/GNPS-NIST14-MATCHES.mgf - parameter: input_libraries target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-FAULKNERLEGACY.mgf - parameter: input_libraries target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf - parameter: input_libraries target: input_libraries/BERKELEY-LAB.mgf - parameter: input_libraries target: input_libraries/SUMNER.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf - parameter: input_libraries target: input_libraries/LDB_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf - parameter: input_libraries target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf - parameter: input_libraries target: input_libraries/GNPS-SCIEX-LIBRARY.mgf input_libraries/0000755000000000000000000000000014572074155012761 5ustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000000000000000000014572074155034463 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000014572074155034207 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinput_libraries/CASMI.mgf0000777000000000000000000000000014572074155027253 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgfustar rootroot././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf0000777000000000000000000000000014572074155042734 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar rootrootinput_libraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000000000000000000014572074155033445 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-FAULKNERLEGACY.mgf0000777000000000000000000000000014572074155033265 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgfustar rootrootinput_libraries/UM-NPDC.mgf0000777000000000000000000000000014572074155027671 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootrootinput_libraries/GNPS-NIST14-MATCHES.mgf0000777000000000000000000000000014572074155033105 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootrootinput_libraries/HMDB.mgf0000777000000000000000000000000014572074155027007 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgfustar rootrootinput_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000000000000000000014572074155034035 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000014572074155033713 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinput_libraries/IQAMDB.mgf0000777000000000000000000000000014572074155027455 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgfustar rootrootinput_libraries/BERKELEY-LAB.mgf0000777000000000000000000000000014572074155031157 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgfustar rootrootinput_libraries/LDB_NEGATIVE.mgf0000777000000000000000000000000014572074155031331 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootroot././@LongLink0000644000000000000000000000015200000000000011600 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf0000777000000000000000000000000014572074155043034 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar rootrootinput_libraries/GNPS-LIBRARY.mgf0000777000000000000000000000000014572074155031305 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgfustar rootrootinput_libraries/PNNL-LIPIDS-POSITIVE.mgf0000777000000000000000000000000014572074155033545 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgfustar rootrootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000014572074155033755 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar rootrootinput_libraries/MASSBANKEU.mgf0000777000000000000000000000000014572074155030645 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf0000777000000000000000000000000014572074155034767 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgfustar rootrootinput_libraries/LDB_POSITIVE.mgf0000777000000000000000000000000014572074155031431 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgfustar rootrootinput_libraries/MIADB.mgf0000777000000000000000000000000014572074155027213 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgfustar rootrootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000014572074155040151 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootrootinput_libraries/GNPS-IOBA-NHC.mgf0000777000000000000000000000000014572074155031335 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000000000000000000014572074155034403 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000014572074155042145 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf0000777000000000000000000000000014572074155035555 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgfustar rootrootinput_libraries/GNPS-EMBL-MCF.mgf0000777000000000000000000000000014572074155031341 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000000000000000000014572074155034267 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootrootinput_libraries/BMDMS-NP.mgf0000777000000000000000000000000014572074155030115 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000000000000000000014572074155040215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootrootinput_libraries/XANTHONES-DB.mgf0000777000000000000000000000000014572074155031247 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgfustar rootrootinput_libraries/BILELIB19.mgf0000777000000000000000000000000014572074155030213 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootrootinput_libraries/GNPS-MSMLS.mgf0000777000000000000000000000000014572074155030663 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootrootinput_libraries/SUMNER.mgf0000777000000000000000000000000014572074155027605 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootrootinput_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000000000000000000014572074155035631 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/MMV_NEGATIVE.mgf0000777000000000000000000000000014572074155031425 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootrootinput_libraries/LEAFBOT.mgf0000777000000000000000000000000014572074155027713 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf0000777000000000000000000000000014572074155035553 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgfustar rootrootinput_libraries/RESPECT.mgf0000777000000000000000000000000014572074155027775 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgfustar rootrootinput_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf0000777000000000000000000000000014572074155035213 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgfustar rootrootinput_libraries/PSU-MSMLS.mgf0000777000000000000000000000000014572074155030463 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootrootinput_libraries/NEO-MSMS.mgf0000777000000000000000000000000014572074155030157 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgfustar rootrootinput_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000000000000000000014572074155035523 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000000000000000000014572074155037035 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000014572074155036763 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf0000777000000000000000000000000014572074155034765 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgfustar rootrootinput_libraries/MMV_POSITIVE.mgf0000777000000000000000000000000014572074155031525 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootrootinput_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf0000777000000000000000000000000014572074155034565 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgfustar rootrootinput_libraries/GNPS-SCIEX-LIBRARY.mgf0000777000000000000000000000000014572074155033027 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgfustar rootrootinput_libraries/MASSBANK.mgf0000777000000000000000000000000014572074155030161 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf0000777000000000000000000000000014572074155040115 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf0000777000000000000000000000000014572074155036551 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgfustar rootrootinput_libraries/MONA.mgf0000777000000000000000000000000014572074155027047 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootrootinput_spectra/0000755000000000000000000000000014572074155012446 5ustar rootroot././@LongLink0000644000000000000000000000014700000000000011604 Kustar rootroot/data/nf_data/useruploads/CGeibel/Producer and Control sheets spotter/Prod4_s_erythr_EE_YMG_1week.mzMLinput_spectra/Prod4_s_erythr_EE_YMG_1week.mzML0000777000000000000000000000000014572074155043064 2/data/nf_data/useruploads/CGeibel/Producer and Control sheets spotter/Prod4_s_erythr_EE_YMG_1week.mzustar rootrootjob_dag.html0000644000000000000000000002211314572074607012042 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000231614572074155013451 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 0df811f274154242a7b349ac5e8d4b91 OMETAUSER: CGeibel create_time: 2024-03-06 06:07:21 PST-0800 description: Prod_4 fragment_tolerance: '0.02' input_libraries: /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/input_libraries input_spectra: /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/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' outdir: /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91 pm_tolerance: '0.02' precursor_filter: 'yes' redu_metadata_integration: 'No' task: 0df811f274154242a7b349ac5e8d4b91 topology: classic topology_cliquemincosine: '0.7' topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: 'yes' workflow_version: SERVER:0.1.2;WORKFLOW:0.5.8 workflowname: classical_networking_workflow job_report.html0000644000000000000000001364013714572074607012642 0ustar rootroot [insane_austin] Nextflow Workflow Report

Nextflow workflow report

[insane_austin]

Workflow execution completed successfully!
Run times
06-Mar-2024 14:07:24 - 06-Mar-2024 14:12:03 (duration: 4m 39s)
  122 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/0df811f274154242a7b349ac5e8d4b91/job_parameters.yaml -w /data/nf_data/server/nf_work/0df811f274154242a7b349ac5e8d4b91 -with-report /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_report.html -with-timeline /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/0df811f274154242a7b349ac5e8d4b91' -c /app/launchserver/nextflow.config
CPU-Hours
0.2
Launch directory
/data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91
Work directory
/data/nf_data/server/nf_work/0df811f274154242a7b349ac5e8d4b91
Project directory
/app/workflows_user/classical_networking_workflow
Script name
nf_workflow.nf
Script ID
90dd3383abd7c79cdea2a452cda7ddb6
Workflow session
e2f3e93c-f286-4bc1-abbc-a7387d5d36d4
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 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.html0000644000000000000000000106352114572074607013126 0ustar rootroot

Processes execution timeline

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

metadata_filename/0000755000000000000000000000000014572074155013206 5ustar rootrootnextflow_stdout.log0000644000000000000000000017367014572074607013561 0ustar rootrootN E X T F L O W ~ version 21.10.0 Launching `/app/workflows_user/classical_networking_workflow/nf_workflow.nf` [insane_austin] - revision: 90dd3383ab [- ] process > prepInputFiles - [- ] process > prepInputFiles - [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (5) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [cd/ab50d8] process > summaryLibrary (7) [ 0%] 0 of 30 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (23) [4e/32d68b] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [8c/c269ea] process > summaryLibrary (18) [ 0%] 0 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (39) [4e/32d68b] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [ 0%] 0 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (53) [4e/32d68b] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [0c/efdbca] process > summaryLibrary (11) [ 0%] 0 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (56) [4e/32d68b] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [39/fa49fc] process > summaryLibrary (21) [ 0%] 0 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (56) [4e/32d68b] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [39/fa49fc] process > summaryLibrary (21) [ 0%] 0 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (56) [4e/32d68b] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [bd/fbb8b3] process > summaryLibrary (50) [ 3%] 2 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (57) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [ 0%] 0 of 1 [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [f7/d37952] process > summaryLibrary (39) [ 29%] 16 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (58) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [ 0%] 0 of 1 [ca/6f0a9e] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [c3/db2237] process > summaryLibrary (43) [ 72%] 39 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (58) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [ 0%] 0 of 1 [ca/6f0a9e] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [1c/44170d] process > summaryLibrary (26) [ 83%] 45 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (58) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [ 0%] 0 of 1 [ca/6f0a9e] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [ae/277bf8] process > summaryLibrary (5) [ 88%] 48 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (58) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [ 0%] 0 of 1 [ca/6f0a9e] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [8c/c269ea] process > summaryLibrary (18) [ 92%] 50 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (58) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [ 0%] 0 of 1 [ca/6f0a9e] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [db/30c44d] process > summaryLibrary (51) [ 94%] 51 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (58) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [ 0%] 0 of 1 [ca/6f0a9e] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [b7/6fa308] process > summaryLibrary (16) [ 96%] 52 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (58) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [ 0%] 0 of 1 [ca/6f0a9e] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [62/603ae1] process > summaryLibrary (30) [ 98%] 53 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (58) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [62/603ae1] process > summaryLibrary (30) [ 98%] 53 of 54 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (58) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (66) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [0c/b7472a] process > librarySearchData (5) [ 0%] 0 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (91) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [74/7c1a16] process > librarySearchData (36) [ 0%] 0 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (114) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2e/7ed697] process > librarySearchData (15) [ 0%] 0 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (114) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2e/7ed697] process > librarySearchData (15) [ 0%] 0 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (115) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2e/7ed697] process > librarySearchData (15) [ 0%] 0 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (115) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2e/7ed697] process > librarySearchData (15) [ 0%] 0 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (115) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [1a/22d27f] process > librarySearchData (32) [ 7%] 4 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (115) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [74/7c1a16] process > librarySearchData (36) [ 20%] 11 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (116) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [e9/7a235d] process > librarySearchData (52) [ 42%] 23 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (116) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [77/6c5a14] process > librarySearchData (45) [ 46%] 25 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (116) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [ce/cb8717] process > librarySearchData (7) [ 53%] 29 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (116) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [0e/077fdb] process > librarySearchData (27) [ 55%] 30 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (116) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [93/f53062] process > librarySearchData (29) [ 57%] 31 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (116) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [99/9c4804] process > librarySearchData (25) [ 59%] 32 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [99/9c4804] process > librarySearchData (25) [ 59%] 32 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [ 0%] 0 of 1 [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [5c/a72096] process > librarySearchData (49) [ 64%] 35 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [ 0%] 0 of 1 [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [94/827ec2] process > librarySearchData (44) [ 66%] 36 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [ 0%] 0 of 1 [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [ac/d6d676] process > librarySearchData (39) [ 68%] 37 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [ 0%] 0 of 1 [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [00/a87a49] process > librarySearchData (13) [ 70%] 38 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [ 0%] 0 of 1 [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [84/bd209a] process > librarySearchData (22) [ 72%] 39 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [e6/0de62c] process > librarySearchData (31) [ 74%] 40 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [10/57de51] process > librarySearchData (14) [ 75%] 41 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [60/23cd17] process > librarySearchData (21) [ 77%] 42 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [e4/7cba26] process > librarySearchData (20) [ 79%] 43 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [d4/a2d1dc] process > librarySearchData (47) [ 81%] 44 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [38/90d688] process > librarySearchData (9) [ 83%] 45 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [39/29e209] process > librarySearchData (51) [ 85%] 46 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [eb/033142] process > librarySearchData (30) [ 87%] 47 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [af/6a6e44] process > librarySearchData (17) [ 88%] 48 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [78/cd1ff5] process > librarySearchData (33) [ 90%] 49 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [d7/502442] process > librarySearchData (46) [ 92%] 50 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [e8/173a72] process > librarySearchData (26) [ 94%] 51 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2e/7ed697] process > librarySearchData (15) [ 96%] 52 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [6d/a05ea8] process > librarySearchData (16) [ 98%] 53 of 54 [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (117) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔ [- ] process > librarymergeResults - [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (118) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔ [85/5eac54] process > librarymergeResults [ 0%] 0 of 1 [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (118) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔ [85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔ [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [- ] process > librarygetGNPSAnnotations - [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (119) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔ [85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔ [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [17/fa1996] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1 [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (120) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔ [85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔ [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b5/cb40cc] process > enrichClusterSummary (1) [ 0%] 0 of 1 [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (120) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔ [85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔ [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b5/cb40cc] process > enrichClusterSummary (1) [ 0%] 0 of 1 [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - executor > local (121) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔ [85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔ [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b5/cb40cc] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [67/e9a2dd] process > createNetworkGraphML (1) [ 0%] 0 of 1 [- ] process > splitNetworkComponents - executor > local (121) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔ [85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔ [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b5/cb40cc] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [67/e9a2dd] process > createNetworkGraphML (1) [ 0%] 0 of 1 [- ] process > splitNetworkComponents - executor > local (122) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔ [85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔ [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b5/cb40cc] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [67/e9a2dd] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ [97/04c0aa] process > splitNetworkComponents (1) [ 0%] 0 of 1 executor > local (122) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔ [85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔ [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b5/cb40cc] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [67/e9a2dd] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ [97/04c0aa] process > splitNetworkComponents (1) [100%] 1 of 1 ✔ executor > local (122) [4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔ [02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔ [ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔ [2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔ [85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔ [dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔ [17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔ [7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔ [4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔ [b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔ [b5/cb40cc] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [67/e9a2dd] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ [97/04c0aa] process > splitNetworkComponents (1) [100%] 1 of 1 ✔ Completed at: 06-Mar-2024 14:12:04 Duration : 4m 40s CPU hours : 0.2 Succeeded : 122 nf_cmd.sh0000644000000000000000000000116314572074155011351 0ustar rootrootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_parameters.yaml -w /data/nf_data/server/nf_work/0df811f274154242a7b349ac5e8d4b91 -with-report /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_report.html -with-timeline /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_dag.html -with-weblog http://localhost:4000/nf_weblog/0df811f274154242a7b349ac5e8d4b91 -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014572074602011606 5ustar rootrootnf_output/library/0000755000000000000000000000000014572074602013252 5ustar rootrootnf_output/library/merged_results_with_gnps.tsv0000644000000000000000000005627014572074602021130 0ustar rootrootSpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway CCMSLIB00010103132 227 specs_ms.mgf BERKELEY-LAB.mgf 0.979457 1982.01 0 0.0 6 0.0 252.109 1 temp/specs_ms.mgf227 1 2'-deoxyadenosine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 252.109 0.0 1 N/A N/A Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 """InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1""" N/A 3 Positive BERKELEY-LAB 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O3 OLXZPDWKRNYJJZ-RRKCRQDMSA-N OLXZPDWKRNYJJZ Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates CCMSLIB00003139914 647 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.977828 1987.02 0 2.9682 11 0.00100708 339.289 1 temp/specs_ms.mgf647 1 Spectral Match to Monoelaidin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 339.29 356.293 1 2716532 N/A CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+ N/A 3 Positive GNPS-NIST14-MATCHES 339.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H40O4 RZRNAYUHWVFMIP-MDZDMXLPSA-N RZRNAYUHWVFMIP Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids CCMSLIB00003136587 1795 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.976271 11964.7 0 0.0 8 0.0 732.553 1 temp/specs_ms.mgf1795 1 Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 732.553 0.0 1 95896563 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 732.553 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003135444 1863 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.972342 53975.5 0 3.8021 6 0.00299072 786.6 1 temp/specs_ms.mgf1863 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 N/A CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A CCMSLIB00003137100 246 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.971838 1992.1 0 0.0 10 0.0 256.263 1 temp/specs_ms.mgf246 1 Spectral Match to Palmitamide from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 256.263 255.256 1 629549 N/A CCCCCCCCCCCCCCCC(=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) N/A 3 Positive GNPS-NIST14-MATCHES 256.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO HSEMFIZWXHQJAE-UHFFFAOYSA-N HSEMFIZWXHQJAE Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids CCMSLIB00003140150 1831 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.971015 54983.6 0 3.9426 6 0.00299072 758.57 1 temp/specs_ms.mgf1831 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 758.567 0.0 1 130614061 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 758.567 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003137838 1813 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.970896 6944.59 0 8.01186 7 0.00598145 746.568 1 temp/specs_ms.mgf1813 1 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 746.574 0.0 1 95403342 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 746.574 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003134571 1844 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.967694 42902.5 0 3.87105 7 0.00299072 772.583 1 temp/specs_ms.mgf1844 1 Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 772.586 771.614 1 799268636 N/A CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 772.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A DSWOVBIRJNAJAF-NVJOKYTBSA-N DSWOVBIRJNAJAF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A CCMSLIB00003134771 1814 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.963442 17901.9 0 25.4249 6 0.0189819 746.607 1 temp/specs_ms.mgf1814 1 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 746.588 745.599 1 95403342 N/A CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 746.588 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A SIEDNCDNGMIKST-IYEJTHTFSA-N SIEDNCDNGMIKST Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A CCMSLIB00003136108 1797 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.963007 30840.2 0 1.32944 7 0.000976562 734.569 1 temp/specs_ms.mgf1797 1 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 734.568 0.0 1 20664022 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 734.568 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003138207 1887 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.959301 42883.3 0 0.0 10 0.0 810.6 1 temp/specs_ms.mgf1887 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 810.6 0.0 1 35418598 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 810.6 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003138526 1313 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.949017 2000.0 0 9.58129 7 0.00500488 522.355 1 temp/specs_ms.mgf1313 1 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 522.36 0.0 1 19420565 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 522.36 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003138952 1861 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.948579 32982.2 0 2.57378 9 0.00201416 782.57 1 temp/specs_ms.mgf1861 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 782.568 759.578 1 26853316 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 782.568 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A WTJKGGKOPKCXLL-VYOBOKEXSA-N WTJKGGKOPKCXLL Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A CCMSLIB00003137749 194 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.930114 2936.84 0 0.0 6 0.0 245.129 1 temp/specs_ms.mgf194 1 Spectral Match to Phe-Pro from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 245.129 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 245.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003138155 1192 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.929561 1987.37 0 6.20069 8 0.00299072 482.324 1 temp/specs_ms.mgf1192 1 Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Piel Data deposited by eriche M+H 482.321 0.0 1 108273898 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 482.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003139498 389 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.925303 2804.86 0 17.4969 7 0.00497437 284.295 1 temp/specs_ms.mgf389 1 Spectral Match to Octadecanamide from NIST14 ESI QqQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 284.3 0.0 1 124265 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 284.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003136526 243 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.915859 1828.78 0 0.0 9 0.0 255.232 1 temp/specs_ms.mgf243 1 Spectral Match to cis-9-Hexadecenoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 255.232 254.225 1 373499 N/A CCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- N/A 3 Positive GNPS-NIST14-MATCHES 255.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N SECPZKHBENQXJG Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids CCMSLIB00011427902 786 specs_ms.mgf LEAFBOT.mgf 0.908153 12763.2 0 2.71377 6 0.00100708 371.101 1 temp/specs_ms.mgf786 1 CAMPTOTHECIN ESI Orbitrap Commercial Cech Vicky Anderson M+Na 371.1 348.111 1 2114454 N/A CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O """InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3""" N/A 1 Positive LEAFBOT 371.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H16N2O4 VSJKWCGYPAHWDS-UHFFFAOYSA-N VSJKWCGYPAHWDS N/A N/A N/A Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids CCMSLIB00000207364 1820 specs_ms.mgf MASSBANK.mgf 0.907132 2982.25 0 1.30472 6 0.000976562 748.485 1 temp/specs_ms.mgf1820 1 Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl- ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 748.484 0.0 1 81103-11-9 N/A CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC 1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 N/A 3 Positive MASSBANK 748.484 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C38H69NO13 AGOYDEPGAOXOCK-AVDMLEEESA-N AGOYDEPGAOXOCK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides CCMSLIB00010085793 1888 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.898718 10947.9 0 2.47861 6 0.00201416 812.615 1 temp/specs_ms.mgf1888 1 PC(18:0/20:3); [M+H]+ C46H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 812.617 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 812.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003139075 1319 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.896324 6722.38 0 7.56586 8 0.00396729 524.371 1 temp/specs_ms.mgf1319 1 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 524.367 0.0 1 19420576 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 524.367 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00010084506 1835 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.889384 1998.16 0 7.92352 7 0.00604248 762.595 1 temp/specs_ms.mgf1835 1 PC(16:0/18:0); [M+H]+ C42H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 762.601 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 762.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00010094563 1912 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.884351 46888.8 0 0.0 7 0.0 834.601 1 temp/specs_ms.mgf1912 1 PC(18:0/22:6); [M+H]+ C48H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 834.601 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 834.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00006117162 1796 specs_ms.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.88187 6895.62 0 1.32962 7 0.000976562 734.468 1 temp/specs_ms.mgf1796 1 (-)-Erythromycin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 734.469 0.0 1 N/A CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 734.469 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H67NO13 ULGZDMOVFRHVEP-RWJQBGPGSA-N ULGZDMOVFRHVEP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides CCMSLIB00010090977 1878 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.879997 42940.9 0 2.51576 6 0.00201416 800.615 1 temp/specs_ms.mgf1878 1 PC(18:2/19:0); [M+H]+ C45H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 800.617 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 800.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00010064819 1875 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.878044 23930.0 0 0.0 6 0.0 796.586 1 temp/specs_ms.mgf1875 1 PC(17:0/20:4); [M+H]+ C45H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 796.586 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 796.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003137023 355 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.866895 1782.05 0 0.0 7 0.0 277.216 1 temp/specs_ms.mgf355 1 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 277.216 0.0 1 54739309 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00006581635 182 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.86015 5591.72 0 0.0 6 0.0 243.232 1 temp/specs_ms.mgf182 1 pentadecanoic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 243.232 242.225 1 N/A N/A CCCCCCCCCCCCCCC(O)=O """InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)""" WQEPLUUGTLDZJY-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 243.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H30O2 WQEPLUUGTLDZJY-UHFFFAOYSA-N WQEPLUUGTLDZJY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids CCMSLIB00005739084 43 specs_ms.mgf MASSBANK.mgf 0.852844 10358.7 0 9.46701 6 0.0019989 211.142 1 temp/specs_ms.mgf43 1 Massbank:PR311142 Cyclo(leucylprolyl) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1 N/A N/A O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) N/A 3 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides CCMSLIB00000842040 51 specs_ms.mgf MASSBANKEU.mgf 0.852799 12967.9 0 0.0 7 0.0 214.09 1 temp/specs_ms.mgf51 1 MassbankEU:SM878901 N-Butylbenzenesulfonamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 214.09 0.0 1 3622-84-2 N/A CCCCNS(=O)(=O)C1=CC=CC=C1 1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 N/A 3 Positive MASSBANKEU 214.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H15NO2S IPRJXAGUEGOFGG-UHFFFAOYSA-N IPRJXAGUEGOFGG Benzenoids Benzene and substituted derivatives Benzenesulfonamides Ornithine alkaloids Polyamines Alkaloids CCMSLIB00003137289 1776 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.849976 9941.94 0 1.36304 13 0.000976562 716.458 1 temp/specs_ms.mgf1776 1 Spectral Match to Erythromycin from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H-H2O 716.459 0.0 1 114078 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 716.459 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003137784 1439 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.844297 1956.06 0 1.73287 11 0.000976562 563.551 1 temp/specs_ms.mgf1439 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel 2M+H 563.552 0.0 1 301020 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 563.552 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003134511 643 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.828902 1896.89 0 2.97652 6 0.00100708 338.342 1 temp/specs_ms.mgf643 1 Spectral Match to 13-Docosenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Piel Data deposited by eriche M+H 338.341 337.335 1 112845 N/A CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- N/A 3 Positive GNPS-NIST14-MATCHES 338.341 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H43NO UAUDZVJPLUQNMU-KTKRTIGZSA-N UAUDZVJPLUQNMU Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids CCMSLIB00003139895 284 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.815455 4790.69 0 0.0 8 0.0 265.252 1 temp/specs_ms.mgf284 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-NH3 265.252 0.0 1 301020 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 265.252 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003137194 25 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.812919 3187.69 0 0.0 6 0.0 205.195 1 temp/specs_ms.mgf25 1 Spectral Match to cis-7,10,13,16-Docosatetraenoic acid from NIST14 ESI IT/ion trap Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt 205.2 205.195 0.0 1 28874580 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003134517 376 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.79133 8380.0 0 0.0 7 0.0 282.279 1 temp/specs_ms.mgf376 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Piel Data deposited by eriche M+H 282.279 281.272 1 301020 N/A CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- N/A 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids CCMSLIB00005436264 1357 specs_ms.mgf GNPS-LIBRARY.mgf 0.763425 12262.4 0 1.93522 6 0.0010376 536.166 1 temp/specs_ms.mgf1357 1 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 536.165 0.0 0 3 Positive GNPS-LIBRARY 536.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00005725033 17 specs_ms.mgf GNPS-LIBRARY.mgf 0.757302 2444.21 0 0.0 6 0.0 203.179 1 temp/specs_ms.mgf17 1 1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol ESI Orbitrap Isolated Wolfender Luis Quiros-Guerrero M-H2O+H 203.179 220.183 1 N/A N/A CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3 N/A 1 Positive GNPS-LIBRARY 203.179 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H24O BUPJOLXWQXEJSQ-UHFFFAOYSA-N BUPJOLXWQXEJSQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Guaiane sesquiterpenoids Terpenoids CCMSLIB00010088655 1839 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.747798 26119.1 0 6.51208 9 0.00500488 768.549 1 temp/specs_ms.mgf1839 1 PE(18:0/20:4); [M+H]+ C43H79N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 768.554 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 768.554 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00003134769 1265 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.726763 9721.71 0 0.0 9 0.0 510.356 1 temp/specs_ms.mgf1265 1 Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 510.356 0.0 1 50930239 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 510.356 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00005722215 364 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.724453 2579.91 0 3.60659 7 0.00100708 279.232 1 temp/specs_ms.mgf364 1 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M-2H2O+H]+ 279.233 314.246 1 N/A N/A CCCCCCCCC1OC1C(O)CCCCCCC(O)=O InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21) N/A 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 279.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O4 GQEOLYBERRZZCE-UHFFFAOYSA-N GQEOLYBERRZZCE Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Octadecanoids Other Octadecanoids Fatty acids CCMSLIB00003135408 1830 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.709311 1967.28 0 0.0 7 0.0 756.553 1 temp/specs_ms.mgf1830 1 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Chris Turck Data deposited by fevargas M+Na 756.553 0.0 1 63898 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 756.553 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A nf_output/networking/0000755000000000000000000000000014572074606014001 5ustar rootrootnf_output/networking/pairs_with_components.tsv0000644000000000000000000002634314572074204021157 0ustar rootrootCLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ 491 675 1 0.9032 -44.027 491 947 1 0.8076 -114.032 328 480 1 0.8588 -28.031 480 995 1 0.768 -130.027 557 740 1 0.7068 -44.015 557 947 1 0.8123 -100.016 557 995 1 0.8493 -114.032 557 1111 1 0.7973 -144.043 724 947 1 0.7416 297.193 328 995 1 0.8186 -158.058 995 1771 1 0.7537 -283.172 947 1111 1 0.8612 -44.027 995 1111 1 0.8507 -30.011 947 1376 1 0.8551 -124.198 1376 1454 1 0.8826 -28.031 947 995 1 0.8373 -14.016 947 1454 1 0.7944 -152.229 740 947 1 0.7205 -56.001 2130 2143 2 0.97 -62.024 2133 2143 2 0.9744 -37.019 2136 2143 2 0.9695 -23.997 2143 2152 2 0.9774 -38.008 2143 2153 2 0.9791 -40.021 2143 2154 2 0.9769 -42.036 2143 2156 2 0.9806 -66.038 2143 2158 2 0.9733 -90.038 2130 2144 2 0.98 -66.05 2136 2144 2 0.9743 -28.023 2140 2144 2 0.9748 -16.037 2141 2144 2 0.9841 -14.02 2144 2145 2 0.9795 -9.981 2144 2146 2 0.9806 -11.994 2144 2150 2 0.9783 -24.001 2144 2153 2 0.984 -35.995 2144 2154 2 0.9823 -38.01 2144 2156 2 0.9853 -62.012 2136 2150 2 0.9599 -52.024 2150 2156 2 0.9698 -38.011 2130 2156 2 0.9698 -128.062 2141 2156 2 0.9869 -76.032 2145 2156 2 0.9863 -52.031 2146 2156 2 0.9836 -50.018 2152 2156 2 0.9876 -28.03 2153 2156 2 0.987 -26.017 2154 2156 2 0.9903 -24.002 2156 2158 2 0.9866 -24.0 2140 2154 2 0.9748 -54.047 2141 2154 2 0.9959 -52.03 2145 2154 2 0.9905 -28.029 2146 2154 2 0.9919 -26.016 2152 2154 2 0.9763 -4.028 2153 2154 2 0.991 -2.015 2154 2158 2 0.9849 -48.002 2130 2132 2 0.9657 -24.002 2130 2136 2 0.9709 -38.027 2130 2140 2 0.9666 -50.013 2130 2141 2 0.9801 -52.03 2130 2152 2 0.9793 -100.032 2132 2133 2 0.9594 -1.003 2133 2140 2 0.9772 -25.008 2133 2141 2 0.9805 -27.025 2133 2146 2 0.9812 -53.039 2132 2152 2 0.9758 -76.03 2140 2152 2 0.9739 -50.019 2141 2152 2 0.9836 -48.002 2145 2152 2 0.9923 -24.001 2152 2153 2 0.9832 -2.013 2152 2158 2 0.9822 -52.03 2145 2158 2 0.9823 -76.031 2146 2158 2 0.9717 -74.018 2153 2158 2 0.9771 -50.017 2155 2158 2 0.9727 -26.019 2140 2141 2 0.9899 -2.017 2141 2145 2 0.9924 -24.001 2141 2146 2 0.9918 -26.014 2141 2153 2 0.9878 -50.015 2132 2145 2 0.9786 -52.029 2140 2145 2 0.9841 -26.018 2145 2146 2 0.9865 -2.013 2145 2153 2 0.9906 -26.014 2140 2153 2 0.9818 -52.032 2146 2153 2 0.9886 -24.001 2140 2146 2 0.9855 -28.031 1909 2072 3 0.8775 1440.411 2072 2073 3 0.8649 -1.001 2072 2074 3 0.7616 -1.997 1909 2073 3 0.7882 1439.41 2073 2074 3 0.8067 -0.996 1192 1313 4 0.9404 -40.031 1260 1313 4 0.9518 -14.015 1313 1319 4 0.9062 -2.016 1313 1371 4 0.8277 -16.033 2049 2113 4 0.7631 -300.243 2109 2113 4 0.9227 -23.997 1260 2049 4 0.8651 -483.333 1371 2049 4 0.7864 -453.285 2049 2109 4 0.8262 -276.246 1192 1260 4 0.9354 -26.016 1227 1265 4 0.934 -14.016 1265 1319 4 0.8738 -14.015 1265 1371 4 0.8205 -28.032 1319 1370 4 0.8765 -13.979 1723 1839 4 0.7446 -76.027 1839 1869 4 0.7165 -24.004 1191 1227 4 0.7127 -14.016 1227 1319 4 0.8107 -28.031 1227 1371 4 0.7654 -42.048 1227 1723 4 0.7408 -196.182 1138 1191 4 0.7054 -14.015 1319 1371 4 0.855 -14.017 1260 1319 4 0.891 -16.031 2108 2109 4 0.965 -14.016 2109 2112 4 0.9631 -14.015 2108 2112 4 0.9654 -28.031 1753 1948 5 0.9926 -159.056 1795 1948 5 0.9881 -130.078 1813 1948 5 0.9892 -116.063 1814 1948 5 0.9892 -116.024 1831 1948 5 0.9858 -104.061 1844 1948 5 0.993 -90.048 1861 1948 5 0.9863 -80.061 1878 1948 5 0.9913 -62.016 1912 1948 5 0.986 -28.03 1753 1782 5 0.9885 -17.017 1782 1904 5 0.9751 -104.031 1795 1887 5 0.9922 -78.047 1813 1887 5 0.9874 -64.032 1814 1887 5 0.9882 -63.993 1831 1887 5 0.9898 -52.03 1844 1887 5 0.9907 -38.017 1861 1887 5 0.9924 -28.03 1863 1887 5 0.9954 -24.0 1878 1887 5 0.9912 -9.985 1887 1888 5 0.9918 -2.015 1887 1912 5 0.9928 -24.001 1795 1863 5 0.9925 -54.047 1813 1863 5 0.9862 -40.032 1831 1863 5 0.9903 -28.03 1861 1863 5 0.9888 -4.03 1863 1878 5 0.9863 -14.015 1863 1888 5 0.996 -26.015 1863 1912 5 0.9889 -48.001 1753 1861 5 0.9885 -78.995 1795 1861 5 0.9941 -50.017 1813 1861 5 0.986 -36.002 1831 1861 5 0.998 -24.0 1844 1861 5 0.9899 -9.987 1861 1912 5 0.9972 -52.031 1753 1912 5 0.9877 -131.026 1795 1912 5 0.9914 -102.048 1813 1912 5 0.9858 -88.033 1831 1912 5 0.9943 -76.031 1795 1813 5 0.9893 -14.015 1813 1814 5 0.9863 -0.039 1813 1831 5 0.9872 -12.002 1813 1878 5 0.9876 -54.047 1878 1915 5 0.9865 -38.016 1888 1915 5 0.9837 -26.016 1875 1904 5 0.9827 -28.037 1753 1814 5 0.9913 -43.032 1753 1831 5 0.9885 -54.995 1753 1844 5 0.996 -69.008 1753 1878 5 0.9925 -97.04 1753 1897 5 0.9885 -117.008 1797 1814 5 0.9872 -12.038 1797 1844 5 0.9892 -38.014 1797 1878 5 0.9863 -66.046 1795 1831 5 0.9952 -26.017 1831 1844 5 0.9902 -14.013 1814 1897 5 0.9881 -73.976 1844 1897 5 0.9918 -48.0 1878 1897 5 0.991 -19.968 1795 1844 5 0.9914 -40.03 1814 1844 5 0.9964 -25.976 1844 1878 5 0.9976 -28.032 1795 1814 5 0.9881 -14.054 1795 1878 5 0.9889 -68.062 1814 1878 5 0.9954 -54.008 196 204 6 0.8948 -2.016 204 442 6 0.7247 -47.001 786 1046 7 0.8416 -74.019 959 1012 8 0.7167 -15.995 865 965 8 0.7373 -32.026 965 1012 8 0.7283 -14.015 965 1026 8 0.7404 -18.011 799 865 8 0.7736 -15.996 656 729 8 0.767 -15.995 729 799 8 0.7132 -15.994 656 739 8 0.7864 -18.011 858 1158 8 0.8697 -84.021 799 858 8 0.7549 -14.016 264 268 9 0.8174 -0.112 763 840 10 0.7408 -18.011 840 902 10 0.7021 -17.026 1374 1776 11 0.8097 -176.104 1430 1776 11 0.8133 -158.094 1742 1776 11 0.9271 -18.01 1776 1781 11 0.8022 -3.997 1776 1790 11 0.912 -14.016 1776 1796 11 0.9434 -18.01 1776 1806 11 0.9426 -25.998 1776 1819 11 0.8806 -31.99 1776 1820 11 0.9513 -32.027 1776 1833 11 0.8709 -44.007 1374 1477 11 0.8907 -36.02 1430 1477 11 0.9092 -18.01 1477 1819 11 0.887 -172.074 1714 1751 11 0.8097 -18.011 1751 1781 11 0.7051 -18.012 1751 1796 11 0.7765 -32.025 1751 1806 11 0.76 -40.013 1751 1811 11 0.8422 -44.008 1751 1820 11 0.7978 -46.042 1374 1430 11 0.9374 -18.01 1374 1742 11 0.7629 -158.094 1374 1781 11 0.833 -180.101 1374 1790 11 0.7452 -190.12 1374 1819 11 0.9042 -208.094 1381 1430 11 0.9202 -14.015 1742 1833 11 0.8085 -62.017 1781 1833 11 0.7171 -40.01 1790 1833 11 0.7937 -29.991 1796 1833 11 0.9414 -25.997 1806 1833 11 0.8595 -18.009 1820 1833 11 0.884 -11.98 1430 1790 11 0.7544 -172.11 1742 1790 11 0.9049 -32.026 1781 1790 11 0.8073 -10.019 1790 1796 11 0.8578 -3.994 1790 1806 11 0.888 -11.982 1790 1819 11 0.8097 -17.974 1790 1820 11 0.9013 -18.011 1430 1819 11 0.8997 -190.084 1742 1819 11 0.8333 -50.0 1781 1819 11 0.8572 -27.993 1796 1819 11 0.8488 -13.98 1806 1819 11 0.8183 -5.992 1819 1820 11 0.8923 -0.037 1430 1742 11 0.7686 -140.084 1742 1781 11 0.8115 -22.007 1742 1796 11 0.8802 -36.02 1742 1806 11 0.8953 -44.008 1742 1820 11 0.9114 -50.037 1781 1806 11 0.7448 -22.001 1796 1806 11 0.9346 -7.988 1806 1811 11 0.8289 -3.995 1806 1820 11 0.9301 -6.029 1781 1796 11 0.7788 -14.013 1781 1820 11 0.8437 -28.03 1796 1811 11 0.8303 -11.983 1796 1820 11 0.9396 -14.017 1811 1820 11 0.8142 -2.034 571 618 12 0.9864 -14.016 618 696 12 0.9549 -17.026 618 809 12 0.9299 -44.026 618 823 12 0.7356 -47.038 618 882 12 0.8431 -61.053 618 1022 12 0.7258 -105.079 882 1616 12 0.735 -250.141 978 1616 12 0.746 -220.13 1424 1616 12 0.8513 -88.052 1506 1616 12 0.7909 -60.022 571 696 12 0.9519 -31.042 696 809 12 0.8727 -27.0 696 823 12 0.7169 -30.012 696 882 12 0.9314 -44.027 696 1022 12 0.8302 -88.053 882 1424 12 0.7756 -162.089 978 1424 12 0.796 -132.078 1022 1424 12 0.8272 -118.063 1424 1506 12 0.879 -28.03 809 978 12 0.701 -47.038 823 978 12 0.8541 -44.026 882 978 12 0.7363 -30.011 978 1022 12 0.8522 -14.015 978 1506 12 0.743 -160.108 571 882 12 0.8428 -75.069 809 882 12 0.934 -17.027 823 882 12 0.8981 -14.015 882 1022 12 0.886 -44.026 882 1506 12 0.7469 -190.119 571 809 12 0.9055 -58.042 809 823 12 0.8389 -3.012 809 1022 12 0.7579 -61.053 571 1022 12 0.7324 -119.095 823 1022 12 0.7441 -58.041 1022 1506 12 0.8379 -146.093 1407 1484 13 0.789 -28.031 1448 1484 13 0.8994 -14.015 1361 1407 13 0.7702 -15.995 1361 1702 13 0.7777 -146.022 1361 1736 13 0.7043 -160.037 1361 2026 13 0.7524 -422.185 1407 1448 13 0.8216 -14.016 1448 1487 13 0.8097 -15.995 1448 1736 13 0.7969 -130.026 1407 1736 13 0.7852 -144.042 1702 1736 13 0.7251 -14.015 1407 1487 13 0.7819 -30.011 1453 1487 13 0.7532 -14.016 1068 1702 13 0.7124 -231.028 1300 1702 13 0.7262 -162.053 1407 1702 13 0.7169 -130.027 1394 1407 13 0.779 -3.994 1068 1907 13 0.7014 -377.127 1907 2026 13 0.7008 -130.064 1068 2026 13 0.7255 -507.191 1407 1417 13 0.7121 -2.016 1407 1453 13 0.8308 -15.995 1407 2026 13 0.7018 -406.19 1417 1453 13 0.7114 -13.979 783 851 14 0.7269 -15.995 1525 1559 15 0.7185 -14.016 1559 1586 15 0.7017 -14.015 924 968 16 0.7249 -14.016 238 376 17 0.8716 -28.031 243 376 17 0.7135 -27.047 299 376 17 0.8367 -14.015 376 437 17 0.8014 -11.005 376 527 17 0.869 -28.031 376 647 17 0.7096 -57.01 376 833 17 0.7043 -99.02 376 898 17 0.765 -117.031 238 437 17 0.7414 -39.036 284 437 17 0.8429 -28.032 299 437 17 0.7788 -25.02 437 511 17 0.8049 -15.01 437 527 17 0.7236 -17.026 437 647 17 0.8381 -46.005 437 833 17 0.8445 -88.015 437 898 17 0.7387 -106.026 238 243 17 0.8263 -0.984 243 303 17 0.7601 -14.015 243 527 17 0.7823 -55.078 238 647 17 0.7248 -85.041 284 647 17 0.939 -74.037 511 647 17 0.7091 -30.995 647 833 17 0.8562 -42.01 647 898 17 0.7503 -60.021 238 284 17 0.747 -11.004 284 299 17 0.7047 -3.012 284 833 17 0.8204 -116.047 284 898 17 0.7233 -134.058 299 511 17 0.703 -40.03 511 833 17 0.724 -73.005 833 898 17 0.7696 -18.011 299 643 17 0.8246 -70.078 898 1439 17 0.7338 -164.241 238 299 17 0.8397 -14.016 299 527 17 0.7338 -42.046 299 898 17 0.7472 -131.046 238 527 17 0.9552 -56.062 238 898 17 0.7285 -145.062 527 898 17 0.7021 -89.0 772 849 18 0.7172 -18.011 689 849 18 0.7322 -36.022 849 909 18 0.7683 -17.026 1836 1890 19 0.8993 -52.035 1835 1836 19 0.9332 -1.003 1835 1865 19 0.9863 -27.021 1836 1865 19 0.931 -26.018 1634 1668 20 0.8409 -14.018 918 962 22 0.908 -28.032 962 1001 22 0.7678 -23.998 962 1004 22 0.7958 -26.014 962 1043 22 0.7728 -47.998 918 955 22 0.9038 -24.0 955 1001 22 0.8636 -28.03 955 1254 22 0.719 330.128 920 1254 22 0.7027 308.128 1001 1004 22 0.7872 -2.016 1004 1043 22 0.7762 -21.984 1001 1254 22 0.7518 358.158 1181 1254 22 0.9729 -28.032 1001 1043 22 0.8246 -24.0 1001 1181 22 0.7351 386.19 46 53 23 0.755 -2.016 46 119 23 0.8364 -18.011 237 364 23 0.7661 -25.021 237 450 23 0.8354 -42.047 237 588 23 0.7517 -70.078 53 367 23 0.8564 -66.083 275 367 23 0.7223 -17.026 359 367 23 0.7981 -2.015 367 450 23 0.7718 -15.995 367 588 23 0.7998 -44.026 275 359 23 0.8267 -15.011 275 588 23 0.8383 -61.052 359 450 23 0.7798 -18.01 364 450 23 0.703 -17.026 450 588 23 0.8208 -28.031 2 359 23 0.7227 -78.084 359 588 23 0.8162 -46.041 1830 1858 24 0.7764 -23.999 1856 1858 24 0.8216 0.0 1858 1934 24 0.7294 -76.029 1830 1856 24 0.8234 -23.999 1830 1934 24 0.8155 -100.028 1856 1934 24 0.8641 -76.029 872 876 25 0.7192 -1.004 872 973 25 0.824 -32.027 973 1021 25 0.8228 -14.015 75 135 26 0.8567 -14.016 1601 1631 30 0.71 -14.016 1919 1920 31 0.785 -1.006 1919 1927 31 0.7712 -17.032 1898 1927 31 0.9326 -58.04 1920 1927 31 0.7729 -16.026 985 1206 32 0.8637 -59.037 598 720 33 0.7237 -27.996 1840 2148 35 0.7524 -41.055 1899 2148 35 0.8657 62.159 2148 2149 35 0.9471 -1.011 1899 2149 35 0.878 61.148 1339 1387 36 0.8399 -14.016 1744 1981 38 0.7657 307.235 1679 1716 39 0.8132 -14.016 671 801 40 0.8185 -30.011 748 1013 43 0.7101 -74.036 1242 1337 44 0.7941 -30.01 1337 1386 44 0.8861 -14.016 650 651 45 0.8706 -0.036 246 389 46 0.9289 -28.032 1609 1640 47 0.8114 -15.995 1234 1275 51 0.8143 -14.016 1234 1295 51 0.7594 -18.01 1630 1632 52 0.7082 -0.993 541 593 53 0.9556 -14.016 nf_output/networking/clustersummary_with_groups.tsv0000644000000000000000000006265614572074201022276 0ustar rootrootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean 1 2 200.098 1 200.098 1342610.0 6.17945 2 2 200.164 1 200.164 886442.0 7.812875 8 2 202.086 1 202.086 1611100.0 5.422058333333333 9 2 202.086 1 202.086 1283770.0 3.477733333333333 17 3 203.179 1 203.179 2886840.0 5.818833333333333 22 2 205.097 1 205.097 1658320.0 2.98495 25 4 205.195 1 205.195 12510900.0 9.63645 27 4 206.081 1 206.081 3559210.0 2.7198 29 3 207.032 1 207.032 1561760.0 15.663394444444444 30 2 207.073 1 207.073 2539180.0 4.891824999999999 31 11 207.159 1 207.159 8632600.0 4.361145454545454 36 3 208.944 1 208.944 1539620.0 0.8184238333333332 42 7 211.087 1 211.087 115252000.0 6.8555738095238095 43 11 211.142 1 211.142 133008000.0 4.210752878787879 44 2 211.133 1 211.133 5312600.0 6.14375 46 2 212.164 1 212.164 7222910.0 7.708258333333333 51 13 214.09 1 214.09 8437770.0 13.45238205128205 53 2 214.18 1 214.18 3946690.0 8.08445 61 52 217.108 1 217.108 62461000.0 6.713375592948718 62 4 217.957 1 217.957 9354610.0 3.284095833333333 67 2 219.138 1 219.138 1727400.0 8.767425 69 2 220.097 1 220.097 1681590.0 3.369458333333333 71 2 220.097 1 220.097 2083090.0 1.9428758333333331 75 3 221.117 1 221.117 10605100.0 7.009144444444444 79 2 223.052 1 223.052 3286340.0 3.985975 80 9 223.064 1 223.064 17793600.0 6.972271666666667 81 4 223.064 1 223.064 4593520.0 9.1660875 83 2 223.064 1 223.064 1990410.0 5.890133333333333 90 2 223.064 1 223.064 2552280.0 1.6584266666666667 93 2 223.988 1 223.988 1724750.0 9.069891666666669 94 2 225.102 1 225.102 10278200.0 5.6492 100 2 227.07 1 227.07 6659370.0 6.167941666666667 103 2 227.081 1 227.081 7866320.0 6.617275 109 2 228.232 1 228.232 3336180.0 9.945775 119 2 230.175 1 230.175 4294080.0 7.788625 123 2 232.097 1 232.097 1922340.0 5.226641666666667 126 2 233.117 1 233.117 7503180.0 6.121425 134 3 235.087 1 235.087 4421170.0 4.5533 135 4 235.133 1 235.133 15399800.0 5.952454166666667 136 5 235.169 1 235.169 2573390.0 15.113433333333331 142 19 236.939 1 236.939 14397500.0 5.181060815789474 156 8 239.089 1 239.089 6866710.0 2.3927458333333336 157 2 239.089 1 239.089 1907830.0 4.255208333333333 164 3 239.15 1 239.15 1348030.0 15.080705555555555 182 6 243.232 1 243.232 2910070.0 14.857669444444443 192 3 245.096 1 245.096 4452420.0 1.9558 194 3 245.129 1 245.129 5592910.0 4.256505555555555 196 4 245.226 1 245.226 2975100.0 9.878954166666666 204 2 247.242 1 247.242 3954170.0 11.387425 220 3 251.12 1 251.12 2931880.0 4.963938888888889 222 3 251.164 1 251.164 3411430.0 6.466788888888889 223 2 251.185 1 251.185 1066980.0 4.067441666666667 224 2 251.237 1 251.237 1570880.0 9.144391666666667 227 2 252.109 1 252.109 2376110.0 1.6770908333333332 234 2 253.998 1 253.998 1525280.0 3.946075 237 2 254.211 1 254.211 2123230.0 8.446116666666667 238 2 254.248 1 254.248 11620200.0 10.35455 239 2 255.076 1 255.076 5808550.0 6.9615833333333335 243 2 255.232 1 255.232 2770010.0 8.659133333333333 244 8 256.06 1 256.06 9812500.0 6.120114583333334 246 2 256.263 1 256.263 9457310.0 11.188016666666666 252 5 257.248 1 257.248 2111200.0 14.930273333333332 254 3 258.076 1 258.076 2421500.0 6.249522222222223 264 4 261.012 1 261.012 3355040.0 3.070945833333333 268 4 261.124 1 261.124 7471900.0 3.1453208333333333 275 8 263.237 1 263.237 11165700.0 9.6259125 281 3 265.097 1 265.097 9102750.0 4.152044444444445 284 5 265.252 1 265.252 13748500.0 10.887893333333334 291 5 267.113 1 267.113 11241000.0 3.790483333333333 297 2 268.097 1 268.097 4749380.0 5.385383333333333 299 2 268.264 1 268.264 1659170.0 10.915475 303 2 269.247 1 269.247 3376610.0 9.465616666666666 305 9 270.076 1 270.076 24563700.0 6.888527777777778 309 2 270.279 1 270.279 1385980.0 11.057825 310 3 270.315 1 270.315 3526470.0 9.072566666666669 316 4 271.263 1 271.263 1488370.0 14.848616666666668 317 4 272.055 1 272.055 4732290.0 4.791195833333334 328 3 272.186 1 272.186 2287990.0 2.785757777777778 339 2 275.258 1 275.258 1599200.0 10.214608333333333 344 3 276.108 1 276.108 1891370.0 2.0774 346 2 276.897 1 276.897 1153030.0 3.2211175 353 2 277.155 1 277.155 1736930.0 3.7313583333333336 355 2 277.216 1 277.216 3033330.0 8.555483333333333 359 5 278.248 1 278.248 7235780.0 8.882706666666667 362 2 279.159 1 279.159 1212630.0 7.453191666666667 364 3 279.232 1 279.232 5741600.0 9.02175 367 11 280.263 1 280.263 101584000.0 9.499616666666666 369 18 281.051 1 281.051 12026300.0 8.798134259259259 371 2 281.113 1 281.113 2375750.0 2.068791666666667 376 9 282.279 1 282.279 131359000.0 11.678198148148148 380 3 283.108 1 283.108 4114890.0 3.139733333333333 382 2 283.144 1 283.144 12185900.0 6.374425 386 2 284.092 1 284.092 4805240.0 5.012716666666666 388 2 284.14 1 284.14 5590660.0 2.356769166666667 389 3 284.295 1 284.295 29778900.0 12.288916666666664 390 16 284.331 1 284.331 25713600.0 9.971376041666666 394 7 285.123 1 285.123 14473800.0 3.9958976190476183 398 2 285.17 1 285.17 3921450.0 7.058925 399 4 286.071 1 286.071 13452400.0 6.003854166666667 405 4 287.889 1 287.889 3085780.0 4.633754166666666 406 4 288.087 1 288.087 6280790.0 5.506083333333333 414 4 289.274 1 289.274 7112960.0 10.516541666666669 425 2 291.22 1 291.22 1520370.0 8.124083333333333 432 3 293.089 1 293.089 2055930.0 4.638244444444445 437 2 293.284 1 293.284 1345430.0 12.414808333333331 442 2 294.243 1 294.243 4428910.0 8.187466666666667 443 2 294.243 1 294.243 10312000.0 8.557925000000001 450 4 296.258 1 296.258 45433700.0 8.210229166666666 451 2 297.054 1 297.054 1747190.0 2.2844541666666665 453 29 297.083 1 297.083 31006400.0 6.8458792241379305 461 2 297.083 1 297.083 989009.0 5.175633333333333 464 3 297.133 1 297.133 13967200.0 7.166627777777777 469 25 298.347 1 298.347 103144000.0 10.307048 480 3 300.217 1 300.217 12311100.0 2.457526111111111 481 2 300.326 1 300.326 9162770.0 9.180316666666666 484 6 301.119 1 301.119 15256100.0 3.204677777777778 487 8 301.329 1 301.329 27133000.0 10.141708333333334 490 4 302.102 1 302.102 6907580.0 6.4371625 491 2 302.196 1 302.196 3098730.0 1.9023266666666667 495 7 303.883 1 303.883 7218230.0 8.259695238095238 501 2 306.097 1 306.097 1603900.0 4.155358333333334 503 4 306.3 1 306.3 5459000.0 10.584916666666668 505 3 307.108 1 307.108 5256420.0 7.384672222222222 507 4 307.157 1 307.157 2888390.0 9.9896125 511 2 308.294 1 308.294 1689620.0 10.577875 521 2 310.115 1 310.115 915669.0 1.877881666666667 526 2 310.238 1 310.238 2296210.0 7.956733333333332 527 3 310.31 1 310.31 27471400.0 12.474766666666667 528 2 311.069 1 311.069 1899910.0 3.905575 540 2 312.327 1 312.327 1357220.0 13.725208333333336 541 26 312.362 1 312.362 36093300.0 11.16418205128205 550 2 315.134 1 315.134 1150130.0 3.7012416666666654 551 3 315.134 1 315.134 1899110.0 5.304294444444444 557 9 316.212 1 316.212 45932500.0 2.249410925925926 562 2 318.097 1 318.097 2133810.0 5.944708333333333 571 2 319.284 1 319.284 1427670.0 10.137666666666666 573 5 320.113 1 320.113 5823130.0 5.773563333333334 582 2 321.242 1 321.242 1500170.0 7.609041666666667 585 7 323.103 1 323.103 230336000.0 7.287533333333334 588 2 324.289 1 324.289 3221210.0 9.938358333333332 590 3 325.241 1 325.241 4587290.0 8.056 593 29 326.378 1 326.378 30126500.0 11.39892183908046 598 2 328.071 1 328.071 1971030.0 3.912075 603 4 329.211 1 329.211 9488770.0 7.268195833333333 609 2 330.191 1 330.191 3882920.0 7.288608333333332 618 6 333.3 1 333.3 24938700.0 10.487508333333333 630 2 336.123 1 336.123 7452260.0 7.306158333333334 635 6 337.167 1 337.167 4114140.0 9.405463888888889 636 3 337.237 1 337.237 1888160.0 5.515188888888889 643 2 338.342 1 338.342 694816.0 13.6412 646 3 339.253 1 339.253 5768550.0 9.579416666666669 647 2 339.289 1 339.289 4244960.0 10.917891666666666 650 9 340.357 1 340.357 12353700.0 9.604433333333333 651 9 340.393 1 340.393 9341630.0 10.608546296296296 656 2 342.149 1 342.149 3977050.0 8.048766666666666 663 4 685.563 2 343.281 1962700.0 9.906520833333332 667 2 345.053 1 345.053 3137940.0 4.183308333333333 669 3 345.206 1 345.206 3316090.0 6.284400000000001 671 3 346.143 1 346.143 19434200.0 8.568194444444444 675 2 346.223 1 346.223 1467370.0 1.959458333333333 679 2 347.222 1 347.222 2811170.0 6.982675 681 2 347.222 1 347.222 1899330.0 5.867533333333333 689 3 349.237 1 349.237 3408130.0 7.037344444444444 693 3 350.139 1 350.139 56632500.0 8.634733333333331 696 7 350.326 1 350.326 25290600.0 10.580707142857143 698 5 351.255 1 351.255 3833090.0 8.271546666666667 699 2 352.095 1 352.095 1626650.0 3.905575 707 3 705.593 2 353.296 1687610.0 12.286433333333331 709 2 354.149 1 354.149 4314990.0 7.559083333333334 711 3 354.319 1 354.319 2028470.0 9.785183333333332 712 4 354.372 1 354.372 4089040.0 11.612279166666667 713 4 355.07 1 355.07 1296590.0 15.745 720 2 356.067 1 356.067 2550290.0 3.937058333333333 721 6 356.127 1 356.127 21757900.0 7.0385333333333335 724 5 713.421 2 357.21 2238490.0 8.94913 729 4 358.144 1 358.144 47834200.0 7.590541666666667 731 2 358.166 1 358.166 703287.0 3.344091666666667 739 2 360.16 1 360.16 2618910.0 7.51505 740 2 360.227 1 360.227 1856990.0 2.1430141666666667 748 3 362.139 1 362.139 9949650.0 6.769572222222223 753 2 363.216 1 363.216 1405680.0 5.218391666666667 762 3 365.232 1 365.232 8921750.0 7.529294444444445 763 2 365.232 1 365.232 7476640.0 6.801166666666667 772 8 367.248 1 367.248 13171300.0 7.1456333333333335 774 2 368.389 1 368.389 1264930.0 13.396591666666666 780 2 369.264 1 369.264 9245130.0 6.958583333333333 783 3 370.144 1 370.144 6820900.0 7.160072222222222 786 13 371.101 1 371.101 9064910.0 14.106498717948718 791 5 741.625 2 371.312 2305180.0 10.365996666666666 799 18 374.138 1 374.138 440629000.0 6.898402777777778 801 5 376.154 1 376.154 88112600.0 8.659693333333333 802 3 376.154 1 376.154 89341700.0 9.236511111111112 809 5 377.326 1 377.326 8032020.0 10.533786666666668 813 2 378.17 1 378.17 2445560.0 8.893616666666667 823 2 380.338 1 380.338 1321830.0 10.34825 826 2 381.159 1 381.159 2465130.0 8.819666666666667 833 3 381.299 1 381.299 9999720.0 11.097283333333332 835 4 382.165 1 382.165 10855900.0 7.719670833333334 840 5 383.243 1 383.243 14940000.0 7.29801 843 2 384.159 1 384.159 11417700.0 7.828975 845 3 767.643 2 384.321 1258250.0 10.348261111111112 849 5 385.259 1 385.259 7715290.0 6.622536666666667 851 3 386.139 1 386.139 10005800.0 7.976538888888889 858 11 388.154 1 388.154 371502000.0 9.566712121212122 859 2 388.154 1 388.154 23019900.0 8.536116666666665 860 2 388.155 1 388.155 3043180.0 5.670674999999999 865 8 390.134 1 390.134 26966300.0 6.408735416666667 868 6 390.17 1 390.17 567270000.0 8.627344444444445 871 2 391.297 1 391.297 1458550.0 5.267049999999999 872 6 392.149 1 392.149 36813300.0 6.402186111111111 876 2 393.153 1 393.153 20277300.0 6.327075 879 6 394.165 1 394.165 93241000.0 7.135919444444444 882 7 394.353 1 394.353 13657900.0 10.530714285714286 893 2 796.517 2 398.758 989771.0 5.563483333333333 898 2 399.31 1 399.31 5004230.0 10.514125 899 3 399.347 1 399.347 2230380.0 13.704122222222225 902 2 400.269 1 400.269 110623000.0 8.193033333333334 909 2 402.285 1 402.285 20003800.0 7.462025000000001 913 10 404.149 1 404.149 68748000.0 7.995181666666667 918 25 812.489 2 406.744 101858000.0 7.124243333333334 920 5 814.489 2 407.744 6321120.0 10.146796666666669 922 2 408.368 1 408.368 830874.0 11.470083333333331 924 2 409.175 1 409.175 20679900.0 7.683075 925 2 409.256 1 409.256 5005420.0 6.1945250000000005 929 2 410.16 1 410.16 3260270.0 6.203725 932 2 411.035 1 411.035 3677910.0 5.581125 940 2 414.191 1 414.191 5566080.0 7.344808333333333 944 6 415.209 1 415.209 13719600.0 8.000894444444445 947 3 416.228 1 416.228 2795900.0 2.5901816666666666 948 2 416.264 1 416.264 16171500.0 8.238 955 15 836.489 2 418.744 38134800.0 7.396238888888889 959 23 420.18 1 420.18 126139000.0 11.34845652173913 962 6 840.521 2 420.76 20201700.0 6.667997222222223 963 2 421.281 1 421.281 679385.0 3.948975 965 4 422.16 1 422.16 30471300.0 7.128720833333333 968 2 423.191 1 423.191 41170400.0 8.966291666666667 973 3 424.176 1 424.176 22728200.0 6.994577777777778 976 3 424.212 1 424.212 3154170.0 8.404411111111111 978 2 424.364 1 424.364 1877540.0 10.269425 980 2 425.29 1 425.29 16659700.0 7.658275 985 4 428.058 1 428.058 7578330.0 6.6110125 988 2 428.147 1 428.147 14942600.0 7.793825 993 4 429.191 1 429.191 6850270.0 6.787883333333333 995 7 430.244 1 430.244 24648600.0 3.255888333333333 998 3 862.503 2 431.751 2418060.0 6.464644444444445 1001 8 864.519 2 432.759 11810800.0 7.403285416666667 1004 7 866.535 2 433.767 9935080.0 7.463457142857143 1008 4 434.436 1 434.436 3704610.0 13.504416666666668 1012 9 436.175 1 436.175 103306000.0 8.036437037037038 1013 2 436.175 1 436.175 5973390.0 6.961166666666667 1021 2 438.191 1 438.191 6073450.0 8.28435 1022 5 438.379 1 438.379 4414220.0 10.673416666666666 1025 2 440.17 1 440.17 19325900.0 8.318908333333333 1026 3 440.171 1 440.171 11695300.0 6.143622222222223 1043 8 888.519 2 444.759 9289470.0 6.61566875 1046 11 445.12 1 445.12 5112890.0 14.724204545454546 1055 4 448.233 1 448.233 4968680.0 6.897966666666666 1068 2 451.222 1 451.222 4806540.0 7.790625 1069 2 452.171 1 452.171 3481560.0 7.497391666666667 1070 2 452.171 1 452.171 5568040.0 8.783416666666668 1071 2 452.206 1 452.206 18600300.0 8.650858333333334 1074 2 452.394 1 452.394 1324400.0 11.426775 1083 3 454.165 1 454.165 6826330.0 6.2697666666666665 1084 2 454.187 1 454.187 4140500.0 7.421908333333333 1085 2 454.294 1 454.294 6540070.0 7.836991666666666 1111 5 460.255 1 460.255 2199130.0 3.026413333333333 1138 2 468.309 1 468.309 8260480.0 8.052341666666667 1139 3 468.309 1 468.309 9559040.0 8.551427777777777 1146 2 469.198 1 469.198 2373920.0 7.490766666666667 1153 5 471.285 1 471.285 82669000.0 5.69732 1158 2 472.175 1 472.175 8401210.0 8.618033333333333 1181 29 478.329 1 478.329 36712600.0 7.819616091954023 1191 6 482.324 1 482.324 138512000.0 8.786897222222223 1192 2 482.324 1 482.324 14837700.0 7.77565 1193 6 482.405 1 482.405 3448010.0 11.162216666666666 1206 2 487.095 1 487.095 4944980.0 7.1358 1213 2 489.313 1 489.313 1644270.0 12.552875 1215 3 490.222 1 490.222 3046040.0 7.189033333333334 1222 3 493.268 1 493.268 4075320.0 9.197222222222225 1227 11 496.34 1 496.34 311003000.0 9.1842 1228 3 496.421 1 496.421 1259640.0 11.404538888888888 1231 2 499.334 1 499.334 3182250.0 13.3067 1232 2 500.207 1 500.207 3686540.0 6.674066666666667 1234 7 500.483 1 500.483 7249310.0 12.63765238095238 1235 2 501.111 1 501.111 5076610.0 7.130658333333333 1242 3 502.223 1 502.223 5244390.0 7.343433333333333 1249 2 504.306 1 504.306 5611640.0 8.186016666666667 1252 4 506.218 1 506.218 12712700.0 7.468258333333333 1254 17 506.361 1 506.361 10826900.0 8.348800980392157 1260 2 508.34 1 508.34 6314160.0 8.203033333333334 1263 2 510.213 1 510.213 3727530.0 6.515441666666667 1265 10 510.356 1 510.356 296966000.0 9.489418333333331 1270 2 512.417 1 512.417 1848800.0 10.131616666666666 1271 2 513.35 1 513.35 1765140.0 13.536775 1275 2 514.499 1 514.499 1090170.0 14.017241666666669 1278 2 515.329 1 515.329 2323180.0 12.124033333333331 1288 2 517.394 1 517.394 1388310.0 14.029983333333334 1291 2 518.218 1 518.218 2961310.0 6.46765 1292 2 518.321 1 518.321 2501540.0 9.039758333333332 1295 10 518.493 1 518.493 38959000.0 12.733393333333334 1298 2 519.139 1 519.139 654162.0 15.686175 1300 4 520.197 1 520.197 18907200.0 6.504154166666667 1304 2 520.509 1 520.509 16277300.0 13.9431 1305 2 521.206 1 521.206 1970150.0 3.934816666666667 1307 3 522.212 1 522.212 8856260.0 7.001105555555555 1312 2 522.343 1 522.343 1118820.0 4.8428 1313 2 522.355 1 522.355 3346070.0 8.574575 1319 7 524.371 1 524.371 71300000.0 9.693202380952382 1322 2 526.35 1 526.35 28037400.0 9.657008333333334 1323 4 526.432 1 526.432 2074860.0 10.883329166666666 1327 3 528.375 1 528.375 6000680.0 13.968694444444443 1330 3 529.338 1 529.338 2879540.0 6.505205555555556 1337 3 532.233 1 532.233 89167900.0 7.621188888888889 1339 2 532.338 1 532.338 5572370.0 8.847375 1342 4 532.509 1 532.509 4992450.0 13.706708333333331 1348 2 534.213 1 534.213 1847270.0 6.156433333333334 1357 13 536.166 1 536.166 5510950.0 4.857261794871794 1361 4 536.228 1 536.228 23677600.0 7.464066666666667 1369 7 538.207 1 538.207 31626600.0 6.136142857142857 1370 2 538.35 1 538.35 3508610.0 9.4551 1371 2 538.388 1 538.388 3934350.0 10.08205 1374 4 540.354 1 540.354 2633530.0 5.148791666666667 1376 2 540.426 1 540.426 19041600.0 8.460525 1381 3 544.349 1 544.349 1183690.0 5.218516666666667 1386 2 546.249 1 546.249 17031500.0 8.157900000000001 1387 2 546.354 1 546.354 3526570.0 9.289891666666666 1392 2 548.229 1 548.229 2094620.0 7.005883333333333 1393 2 548.228 1 548.228 3820300.0 7.490783333333333 1394 2 548.229 1 548.229 10033200.0 7.252750000000001 1407 8 552.223 1 552.223 47246600.0 6.688106250000001 1412 3 552.366 1 552.366 3847050.0 9.694322222222224 1417 2 554.239 1 554.239 7083700.0 7.191041666666667 1424 2 556.442 1 556.442 1488840.0 10.075475 1430 6 558.364 1 558.364 43428300.0 5.0973194444444445 1439 2 563.551 1 563.551 29693700.0 11.398375 1440 3 564.202 1 564.202 10763400.0 9.385072222222222 1448 7 566.239 1 566.239 92834600.0 7.339883333333333 1453 6 568.218 1 568.218 13406800.0 6.029102777777777 1454 2 568.457 1 568.457 10787700.0 9.194683333333334 1462 3 570.459 1 570.459 1344810.0 10.71877777777778 1467 2 573.373 1 573.373 1827780.0 13.919275 1477 2 576.374 1 576.374 2086320.0 4.235291666666667 1484 2 580.254 1 580.254 75248300.0 7.843866666666667 1487 5 582.234 1 582.234 7043930.0 6.7102900000000005 1506 2 584.472 1 584.472 1687210.0 11.277349999999998 1511 3 588.22 1 588.22 8263970.0 7.026161111111111 1525 4 595.257 1 595.257 7478640.0 8.594054166666666 1531 2 596.249 1 596.249 6871590.0 7.082208333333333 1535 2 597.28 1 597.28 3739060.0 6.568875 1537 21 600.104 1 600.104 19245600.0 10.093830952380952 1559 2 609.273 1 609.273 3167420.0 8.836591666666667 1566 2 614.484 1 614.484 1084540.0 10.587425 1573 3 618.115 1 618.115 1483410.0 9.103311111111111 1575 2 618.115 1 618.115 879215.0 9.000041666666666 1586 2 623.288 1 623.288 1035250.0 9.325491666666666 1592 2 629.25 1 629.25 1228920.0 5.058891666666667 1593 5 1891.49 3 631.163 4564120.0 13.470203333333334 1594 2 1892.49 3 631.495 947165.0 12.249858333333334 1601 2 636.281 1 636.281 2268130.0 6.072591666666666 1605 3 636.557 1 636.557 1493160.0 11.513361111111111 1609 2 639.423 1 639.423 16254700.0 8.858374999999999 1616 2 644.494 1 644.494 744910.0 9.964266666666669 1630 4 1948.56 3 650.185 13779900.0 13.738829166666669 1631 2 650.297 1 650.297 4107890.0 6.525433333333334 1632 3 1949.55 3 650.516 6400080.0 12.608905555555555 1634 2 652.275 1 652.275 2371090.0 5.825308333333333 1640 2 655.418 1 655.418 3377270.0 8.078816666666667 1642 2 657.245 1 657.245 2010850.0 5.399091666666667 1653 7 660.614 1 660.614 6531530.0 13.391880952380951 1662 3 1993.56 3 665.185 5858690.0 13.280388888888888 1668 2 666.293 1 666.293 3520770.0 6.334866666666667 1669 2 666.604 1 666.604 843479.0 11.954716666666666 1675 3 2005.6 3 669.199 3290270.0 13.87656111111111 1679 2 672.417 1 672.417 9369740.0 8.272158333333334 1682 2 673.416 1 673.416 4220660.0 7.129808333333333 1691 3 2038.59 3 680.195 3010450.0 13.75805 1702 2 682.25 1 682.25 44061300.0 5.973208333333333 1713 2 684.269 1 684.269 4144990.0 6.227808333333334 1714 2 684.432 1 684.432 1218340.0 5.257825 1716 2 686.433 1 686.433 6996520.0 8.72325 1723 7 692.522 1 692.522 2487150.0 10.459776190476193 1734 3 694.286 1 694.286 6408110.0 7.103327777777778 1736 2 696.265 1 696.265 4764110.0 6.344849999999999 1737 2 696.266 1 696.266 828267.0 5.414508333333334 1742 3 698.448 1 698.448 2100720.0 5.544427777777777 1744 8 2093.65 3 698.549 15821600.0 13.286791666666666 1751 6 702.443 1 702.443 9554700.0 5.226233333333333 1753 29 703.575 1 703.575 73203200.0 8.583022413793103 1757 5 705.593 1 705.593 4694910.0 12.56235 1760 2 706.54 1 706.54 849144.0 10.603066666666669 1770 2 713.27 1 713.27 4022480.0 6.6742 1771 5 713.416 1 713.416 3592590.0 7.840593333333333 1772 3 2138.68 3 713.559 3065890.0 13.647333333333334 1773 2 2138.68 3 713.56 1845530.0 13.204683333333334 1776 10 716.458 1 716.458 967104000.0 5.458508333333333 1778 2 717.52 1 717.52 3330270.0 9.573816666666668 1779 4 719.574 1 719.574 5320640.0 11.577358333333333 1781 2 720.455 1 720.455 1539770.0 4.354491666666666 1782 18 720.592 1 720.592 23295100.0 10.777441666666668 1783 2 721.589 1 721.589 3450340.0 11.106616666666667 1790 2 730.474 1 730.474 2760700.0 5.5075666666666665 1792 2 732.453 1 732.453 10278900.0 5.726566666666667 1795 12 732.553 1 732.553 69553700.0 10.182244444444445 1796 7 734.468 1 734.468 199096000.0 5.002328571428572 1797 31 734.569 1 734.569 108116000.0 10.447755913978494 1801 3 738.44 1 738.44 5184300.0 5.303611111111111 1803 4 739.504 1 739.504 1882660.0 13.857695833333333 1806 6 742.456 1 742.456 16898700.0 6.185113888888889 1807 2 742.544 1 742.544 848955.0 12.532291666666666 1809 2 745.319 1 745.319 3342360.0 6.356566666666667 1811 2 746.451 1 746.451 1522340.0 4.866091666666667 1813 7 746.568 1 746.568 8548800.0 9.70117619047619 1814 18 746.607 1 746.607 18402700.0 10.975703703703704 1815 2 2239.74 3 747.248 1390070.0 13.340825 1817 4 2240.76 3 747.585 3061230.0 13.513575 1819 2 748.448 1 748.448 25662300.0 4.538625 1820 3 748.485 1 748.485 5281160.0 5.132650000000001 1821 2 748.58 1 748.58 2719740.0 10.635308333333334 1830 2 756.553 1 756.553 1531620.0 12.53465 1831 55 758.57 1 758.57 3877040000.0 9.268809090909093 1833 3 760.465 1 760.465 190893000.0 5.236483333333333 1835 2 762.595 1 762.595 35663600.0 10.923658333333332 1836 2 763.598 1 763.598 8924840.0 12.4003 1839 28 768.549 1 768.549 51940500.0 9.591193452380953 1840 5 1538.1 2 769.55 6025980.0 12.645043333333334 1844 43 772.583 1 772.583 102837000.0 10.115231395348838 1852 2 777.281 1 777.281 2905410.0 10.4425 1856 15 780.552 1 780.552 184412000.0 12.52808 1858 2 780.552 1 780.552 3737350.0 13.697483333333334 1861 33 782.57 1 782.57 619233000.0 7.392126262626263 1863 54 786.6 1 786.6 2061520000.0 9.330505864197532 1865 3 789.616 1 789.616 70661000.0 11.843022222222222 1869 12 792.553 1 792.553 9971670.0 7.146593055555556 1871 2 794.602 1 794.602 1294350.0 11.595225 1874 2 796.52 1 796.52 2900540.0 12.910991666666668 1875 24 796.586 1 796.586 52237300.0 11.192198611111111 1878 43 800.615 1 800.615 116097000.0 10.342756201550388 1885 7 808.585 1 808.585 13519000.0 5.991038095238095 1887 43 810.6 1 810.6 1232600000.0 10.219394186046513 1888 11 812.615 1 812.615 42766100.0 6.386169696969697 1890 2 815.633 1 815.633 3086400.0 13.121391666666668 1897 13 820.583 1 820.583 25971500.0 10.315010256410256 1898 13 1640.32 2 820.66 57524700.0 12.973870512820511 1899 3 1641.31 2 821.157 8037100.0 11.863033333333334 1904 20 824.623 1 824.623 23121100.0 11.226635833333331 1907 3 828.349 1 828.349 69502700.0 7.801155555555556 1909 8 2494.71 3 832.236 24482300.0 13.33019375 1911 3 833.537 1 833.537 3480500.0 4.980677777777777 1912 47 834.601 1 834.601 631428000.0 9.151875177304964 1915 30 838.631 1 838.631 73180200.0 10.662172777777778 1919 3 1681.33 2 841.164 3666280.0 12.829922222222224 1920 9 1682.33 2 841.667 10933400.0 13.114818518518518 1924 4 842.668 1 842.668 2627680.0 11.654458333333332 1926 3 848.619 1 848.619 1365530.0 10.466033333333334 1927 11 1698.36 2 849.68 31834700.0 12.917974242424242 1928 3 1699.36 2 850.179 3183310.0 11.598394444444445 1933 3 856.38 1 856.38 341021000.0 9.167811111111112 1934 20 856.581 1 856.581 20129300.0 11.125676666666669 1948 20 862.631 1 862.631 28075400.0 10.528169166666666 1949 2 863.315 1 863.315 3936680.0 8.111766666666666 1961 2 1742.39 2 871.693 3170400.0 12.702583333333331 1964 2 1742.39 2 871.693 3708770.0 13.390416666666669 1976 3 888.371 1 888.371 14773600.0 8.310516666666667 1978 2 1786.41 2 893.704 4862640.0 11.677591666666665 1981 11 1786.41 2 893.706 73544300.0 13.18304393939394 1986 2 903.489 1 903.489 673131.0 8.889725 1992 2 1830.44 2 915.719 4246410.0 13.064958333333331 2018 2 1888.48 2 944.741 1580390.0 13.351516666666669 2026 2 958.413 1 958.413 6663610.0 7.81335 2033 4 1930.53 2 965.764 17683200.0 13.575841666666664 2049 2 991.673 1 991.673 4064750.0 8.616216666666666 2051 2 1988.57 2 994.783 1265410.0 12.856033333333333 2068 2 2076.63 2 1038.81 2211760.0 13.817833333333333 2072 7 1054.3 1 1054.3 26724400.0 12.33902619047619 2073 10 1055.3 1 1055.3 81394100.0 12.926605 2074 2 1056.3 1 1056.3 2612350.0 11.62355 2075 4 2119.58 2 1060.29 4790570.0 13.414066666666669 2079 3 1070.85 1 1070.85 1766160.0 11.747955555555556 2107 2 1239.89 1 1239.89 2984280.0 8.723158333333334 2108 2 1253.9 1 1253.9 2495410.0 8.644758333333332 2109 3 1267.92 1 1267.92 5162630.0 9.071422222222225 2112 3 1281.93 1 1281.93 5202040.0 9.202016666666664 2113 2 1291.92 1 1291.92 2204240.0 9.182316666666669 2120 2 1431.91 1 1431.91 5705660.0 5.484775 2130 8 1492.13 1 1492.13 9100380.0 11.311558333333334 2132 24 1516.13 1 1516.13 137264000.0 10.831427083333333 2133 3 1517.14 1 1517.14 43273900.0 11.405755555555556 2136 4 1530.16 1 1530.16 3753830.0 10.8072625 2139 2 1540.13 1 1540.13 3391640.0 8.769291666666668 2140 5 1542.14 1 1542.14 18381600.0 8.91874 2141 27 1544.16 1 1544.16 243788000.0 11.066324074074076 2142 2 3107.28 2 1554.14 2175640.0 11.919925 2143 6 1554.16 1 1554.16 6834080.0 10.873138888888889 2144 11 1558.18 1 1558.18 14413300.0 10.884784848484848 2145 22 1568.16 1 1568.16 139558000.0 10.613124242424242 2146 14 1570.18 1 1570.18 119072000.0 11.82900476190476 2147 2 1578.16 1 1578.16 2123210.0 10.964325 2148 2 1579.16 1 1579.16 2729510.0 10.893791666666669 2149 2 1580.17 1 1580.17 2331690.0 10.852666666666668 2150 4 1582.18 1 1582.18 4628780.0 10.511304166666667 2152 11 1592.16 1 1592.16 34438900.0 9.983245454545454 2153 17 1594.18 1 1594.18 68233800.0 10.85468725490196 2154 11 1596.19 1 1596.19 61697900.0 11.415601515151517 2155 3 1618.17 1 1618.17 5199470.0 9.318816666666663 2156 18 1620.19 1 1620.19 54655500.0 10.85593888888889 2158 7 1644.19 1 1644.19 10284200.0 10.235385714285714 2159 2 1645.2 1 1645.2 3563180.0 11.032408333333333 nf_output/networking/network.graphml0000644000000000000000000055320314572074605017055 0ustar rootroot 1596.19 11.42 11.42 0 2 1580.17 10.85 10.85 0 35 746.568 9.7 9.7 0 5 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 1542.14 8.92 8.92 0 2 538.35 9.46 9.46 0 4 367.248 7.15 7.15 0 18 424.364 10.27 10.27 0 12 1558.18 10.88 10.88 0 2 374.138 6.9 6.9 0 8 732.553 10.18 10.18 0 5 Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 666.293 6.33 6.33 0 20 1592.16 9.98 9.98 0 2 1267.92 9.07 9.07 0 4 340.393 10.61 10.61 0 45 423.191 8.97 8.97 0 16 772.583 10.12 10.12 0 5 Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 840.521 6.67 6.67 0 22 438.191 8.28 8.28 0 25 536.228 7.46 7.46 0 13 698.448 5.54 5.54 0 11 756.553 12.53 12.53 0 24 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 544.349 5.22 5.22 0 11 746.607 10.98 10.98 0 5 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 1570.18 11.83 11.83 0 2 652.275 5.83 5.83 0 20 460.255 3.03 3.03 0 1 546.249 8.16 8.16 0 44 482.324 8.79 8.79 0 4 682.25 5.97 5.97 0 13 445.12 14.72 14.72 0 7 451.222 7.79 7.79 0 13 256.263 11.19 11.19 0 46 Spectral Match to Palmitamide from NIST14 CCCCCCCCCCCCCCCC(=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids 595.257 8.59 8.59 0 15 383.243 7.3 7.3 0 10 558.364 5.1 5.1 0 11 254.211 8.45 8.45 0 23 644.494 9.96 9.96 0 12 230.175 7.79 7.79 0 23 487.095 7.14 7.14 0 32 400.269 8.19 8.19 0 10 1530.16 10.81 10.81 0 2 792.553 7.15 7.15 0 4 436.175 8.04 8.04 0 8 265.252 10.89 10.89 0 17 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 nan nan nan nan nan nan nan nan 340.357 9.6 9.6 0 45 279.232 9.02 9.02 0 23 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] CCCCCCCCC1OC1C(O)CCCCCCC(O)=O InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21) Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Octadecanoids Other Octadecanoids Fatty acids 609.273 8.84 8.84 0 15 393.153 6.33 6.33 0 25 836.489 7.4 7.4 0 22 1538.1 12.65 12.65 0 35 838.631 10.66 10.66 0 5 703.575 8.58 8.58 0 5 294.243 8.19 8.19 0 6 263.237 9.63 9.63 0 23 532.338 8.85 8.85 0 36 200.164 7.81 7.81 0 23 440.171 6.14 6.14 0 8 1698.36 12.92 12.92 0 31 814.489 10.15 10.15 0 22 302.196 1.9 1.9 0 1 748.485 5.13 5.13 0 11 Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl- CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC 1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides 282.279 11.68 11.68 0 17 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 CCCCCCCC/C=C\\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids 1054.3 12.34 12.34 0 3 696.265 6.34 6.34 0 13 991.673 8.62 8.62 0 4 1948.56 13.74 13.74 0 52 742.456 6.19 6.19 0 11 472.175 8.62 8.62 0 8 734.569 10.45 10.45 0 5 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 245.226 9.88 9.88 0 6 390.134 6.41 6.41 0 8 1554.16 10.87 10.87 0 2 1641.31 11.86 11.86 0 35 496.34 9.18 9.18 0 4 520.197 6.5 6.5 0 13 538.388 10.08 10.08 0 4 402.285 7.46 7.46 0 18 1579.16 10.89 10.89 0 35 254.248 10.35 10.35 0 17 856.581 11.13 11.13 0 24 815.633 13.12 13.12 0 19 424.176 6.99 6.99 0 25 810.6 10.22 10.22 0 5 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 563.551 11.4 11.4 0 17 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 nan nan nan nan nan nan nan nan 356.067 3.94 3.94 0 33 1516.13 10.83 10.83 0 2 339.289 10.92 10.92 0 17 Spectral Match to Monoelaidin from NIST14 CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+ Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids 584.472 11.28 11.28 0 12 686.433 8.72 8.72 0 39 212.164 7.71 7.71 0 23 280.263 9.5 9.5 0 23 468.309 8.05 8.05 0 4 221.117 7.01 7.01 0 26 834.601 9.15 9.15 0 5 PC(18:0/22:6); [M+H]+ C48H85N1O8P1 nan nan nan nan nan nan nan nan 293.284 12.41 12.41 0 17 278.248 8.88 8.88 0 23 1056.3 11.62 11.62 0 3 796.586 11.19 11.19 0 5 PC(17:0/20:4); [M+H]+ C45H83N1O8P1 nan nan nan nan nan nan nan nan 576.374 4.24 4.24 0 11 422.16 7.13 7.13 0 8 636.281 6.07 6.07 0 30 420.18 11.35 11.35 0 8 730.474 5.51 5.51 0 11 1568.16 10.61 10.61 0 2 692.522 10.46 10.46 0 4 319.284 10.14 10.14 0 12 812.489 7.12 7.12 0 22 436.175 6.96 6.96 0 43 522.355 8.57 8.57 0 4 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 554.239 7.19 7.19 0 13 346.223 1.96 1.96 0 1 430.244 3.26 3.26 0 1 333.3 10.49 10.49 0 12 1291.92 9.18 9.18 0 4 824.623 11.23 11.23 0 5 338.342 13.64 13.64 0 17 Spectral Match to 13-Docosenamide, (Z)- from NIST14 CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids 1517.14 11.41 11.41 0 2 300.217 2.46 2.46 0 1 1544.16 11.07 11.07 0 2 365.232 6.8 6.8 0 10 958.413 7.81 7.81 0 13 623.288 9.33 9.33 0 15 349.237 7.04 7.04 0 18 312.362 11.16 11.16 0 53 235.133 5.95 5.95 0 26 1786.41 13.18 13.18 0 38 763.598 12.4 12.4 0 19 1618.17 9.32 9.32 0 2 760.465 5.24 5.24 0 11 1253.9 8.64 8.64 0 4 748.448 4.54 4.54 0 11 1582.18 10.51 10.51 0 2 316.212 2.25 2.25 0 1 371.101 14.11 14.11 0 7 CAMPTOTHECIN CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3" nan nan nan Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids 358.144 7.59 7.59 0 8 762.595 10.92 10.92 0 19 PC(16:0/18:0); [M+H]+ C42H85N1O8P1 nan nan nan nan nan nan nan nan 506.361 8.35 8.35 0 22 812.615 6.39 6.39 0 5 PC(18:0/20:3); [M+H]+ C46H87N1O8P1 nan nan nan nan nan nan nan nan 639.423 8.86 8.86 0 47 385.259 6.62 6.62 0 18 416.228 2.59 2.59 0 1 1594.18 10.85 10.85 0 2 650.297 6.53 6.53 0 30 820.583 10.32 10.32 0 5 272.186 2.79 2.79 0 1 780.552 13.7 13.7 0 24 580.254 7.84 7.84 0 13 377.326 10.53 10.53 0 12 438.379 10.67 10.67 0 12 394.353 10.53 10.53 0 12 388.154 9.57 9.57 0 8 720.592 10.78 10.78 0 5 409.175 7.68 7.68 0 16 1281.93 9.2 9.2 0 4 296.258 8.21 8.21 0 23 310.31 12.47 12.47 0 17 786.6 9.33 9.33 0 5 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 360.227 2.14 2.14 0 1 655.418 8.08 8.08 0 47 568.457 9.19 9.19 0 1 261.012 3.07 3.07 0 9 510.356 9.49 9.49 0 4 Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 1640.32 12.97 12.97 0 31 362.139 6.77 6.77 0 43 800.615 10.34 10.34 0 5 PC(18:2/19:0); [M+H]+ C45H87N1O8P1 nan nan nan nan nan nan nan nan 716.458 5.46 5.46 0 11 Spectral Match to Erythromycin from NIST14 nan nan nan nan nan nan nan nan 370.144 7.16 7.16 0 14 342.149 8.05 8.05 0 8 255.232 8.66 8.66 0 17 Spectral Match to cis-9-Hexadecenoic acid from NIST14 CCCCCC/C=C\\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 376.154 8.66 8.66 0 40 381.299 11.1 11.1 0 17 866.535 7.46 7.46 0 22 1949.55 12.61 12.61 0 52 746.451 4.87 4.87 0 11 350.326 10.58 10.58 0 12 1681.33 12.83 12.83 0 31 713.416 7.84 7.84 0 1 546.354 9.29 9.29 0 36 518.493 12.73 12.73 0 51 324.289 9.94 9.94 0 23 428.058 6.61 6.61 0 32 392.149 6.4 6.4 0 25 780.552 12.53 12.53 0 24 346.143 8.57 8.57 0 40 326.378 11.4 11.4 0 53 1492.13 11.31 11.31 0 2 684.432 5.26 5.26 0 11 582.234 6.71 6.71 0 13 782.57 7.39 7.39 0 5 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 328.071 3.91 3.91 0 33 478.329 7.82 7.82 0 22 380.338 10.35 10.35 0 12 862.631 10.53 10.53 0 5 720.455 4.35 4.35 0 11 758.57 9.27 9.27 0 5 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 386.139 7.98 7.98 0 14 768.549 9.59 9.59 0 4 PE(18:0/20:4); [M+H]+ C43H79N1O8P1 nan nan nan nan nan nan nan nan 540.354 5.15 5.15 0 11 1644.19 10.24 10.24 0 2 789.616 11.84 11.84 0 19 1055.3 12.93 12.93 0 3 399.31 10.51 10.51 0 17 568.218 6.03 6.03 0 13 672.417 8.27 8.27 0 39 548.229 7.25 7.25 0 13 482.324 7.78 7.78 0 4 Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 308.294 10.58 10.58 0 17 540.426 8.46 8.46 0 1 864.519 7.4 7.4 0 22 500.483 12.64 12.64 0 51 2093.65 13.29 13.29 0 38 702.443 5.23 5.23 0 11 269.247 9.47 9.47 0 17 556.442 10.08 10.08 0 12 268.264 10.92 10.92 0 17 508.34 8.2 8.2 0 4 284.295 12.29 12.29 0 46 Spectral Match to Octadecanamide from NIST14 nan nan nan nan nan nan nan nan 514.499 14.02 14.02 0 51 713.421 8.95 8.95 0 1 360.16 7.52 7.52 0 8 566.239 7.34 7.34 0 13 1682.33 13.11 13.11 0 31 828.349 7.8 7.8 0 13 532.233 7.62 7.62 0 44 214.18 8.08 8.08 0 23 734.468 5.0 5.0 0 11 (-)-Erythromycin - 40.0 eV CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides 261.124 3.15 3.15 0 9 524.371 9.69 9.69 0 4 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 247.242 11.39 11.39 0 6 502.223 7.34 7.34 0 44 2494.71 13.33 13.33 0 3 1620.19 10.86 10.86 0 2 888.519 6.62 6.62 0 22 552.223 6.69 6.69 0 13 -42.036 -42 0.9769 0 2154 2143 2 -38.01 -38 0.9823 0 2154 2144 2 -24.002 -24 0.9903 0 2154 2156 2 -54.047 -54 0.9748 0 2154 2140 2 -52.03 -52 0.9959 0 2154 2141 2 -28.029 -28 0.9905 0 2154 2145 2 -26.016 -26 0.9919 0 2154 2146 2 -4.028 -4 0.9763 0 2154 2152 2 -2.015 -2 0.991 0 2154 2153 2 -48.002 -48 0.9849 0 2154 2158 2 -1.011 -1 0.9471 0 2149 2148 35 61.148 61 0.878 0 2149 1899 35 -116.063 -116 0.9892 0 1813 1948 5 -64.032 -64 0.9874 0 1813 1887 5 -40.032 -40 0.9862 0 1813 1863 5 -36.002 -36 0.986 0 1813 1861 5 -88.033 -88 0.9858 0 1813 1912 5 -14.015 -14 0.9893 0 1813 1795 5 -0.039 0 0.9863 0 1813 1814 5 -12.002 -12 0.9872 0 1813 1831 5 -54.047 -54 0.9876 0 1813 1878 5 -16.037 -16 0.9748 0 2140 2144 2 -50.013 -50 0.9666 0 2140 2130 2 -25.008 -25 0.9772 0 2140 2133 2 -50.019 -50 0.9739 0 2140 2152 2 -2.017 -2 0.9899 0 2140 2141 2 -26.018 -26 0.9841 0 2140 2145 2 -52.032 -52 0.9818 0 2140 2153 2 -28.031 -28 0.9855 0 2140 2146 2 -13.979 -13 0.8765 0 1370 1319 4 -18.011 -18 0.7172 0 772 849 18 -220.13 -220 0.746 0 978 1616 12 -132.078 -132 0.796 0 978 1424 12 -47.038 -47 0.701 0 978 809 12 -44.026 -44 0.8541 0 978 823 12 -30.011 -30 0.7363 0 978 882 12 -14.015 -14 0.8522 0 978 1022 12 -160.108 -160 0.743 0 978 1506 12 -66.05 -66 0.98 0 2144 2130 2 -28.023 -28 0.9743 0 2144 2136 2 -14.02 -14 0.9841 0 2144 2141 2 -9.981 -9 0.9795 0 2144 2145 2 -11.994 -11 0.9806 0 2144 2146 2 -24.001 -24 0.9783 0 2144 2150 2 -35.995 -35 0.984 0 2144 2153 2 -62.012 -62 0.9853 0 2144 2156 2 -15.996 -15 0.7736 0 799 865 8 -15.994 -15 0.7132 0 799 729 8 -14.016 -14 0.7549 0 799 858 8 -130.078 -130 0.9881 0 1795 1948 5 -78.047 -78 0.9922 0 1795 1887 5 -54.047 -54 0.9925 0 1795 1863 5 -50.017 -50 0.9941 0 1795 1861 5 -102.048 -102 0.9914 0 1795 1912 5 -26.017 -26 0.9952 0 1795 1831 5 -40.03 -40 0.9914 0 1795 1844 5 -14.054 -14 0.9881 0 1795 1814 5 -68.062 -68 0.9889 0 1795 1878 5 -14.018 -14 0.8409 0 1668 1634 20 -38.008 -38 0.9774 0 2152 2143 2 -28.03 -28 0.9876 0 2152 2156 2 -100.032 -100 0.9793 0 2152 2130 2 -76.03 -76 0.9758 0 2152 2132 2 -48.002 -48 0.9836 0 2152 2141 2 -24.001 -24 0.9923 0 2152 2145 2 -2.013 -2 0.9832 0 2152 2153 2 -52.03 -52 0.9822 0 2152 2158 2 -23.997 -23 0.9227 0 2109 2113 4 -276.246 -276 0.8262 0 2109 2049 4 -14.016 -14 0.965 0 2109 2108 4 -14.015 -14 0.9631 0 2109 2112 4 -0.036 0 0.8706 0 651 650 45 -14.016 -14 0.7249 0 968 924 16 -90.048 -90 0.993 0 1844 1948 5 -38.017 -38 0.9907 0 1844 1887 5 -9.987 -9 0.9899 0 1844 1861 5 -69.008 -69 0.996 0 1844 1753 5 -38.014 -38 0.9892 0 1844 1797 5 -14.013 -14 0.9902 0 1844 1831 5 -48.0 -48 0.9918 0 1844 1897 5 -25.976 -25 0.9964 0 1844 1814 5 -28.032 -28 0.9976 0 1844 1878 5 -28.032 -28 0.908 0 962 918 22 -23.998 -23 0.7678 0 962 1001 22 -26.014 -26 0.7958 0 962 1004 22 -47.998 -47 0.7728 0 962 1043 22 -14.015 -14 0.8228 0 1021 973 25 -15.995 -15 0.7702 0 1361 1407 13 -146.022 -146 0.7777 0 1361 1702 13 -160.037 -160 0.7043 0 1361 1736 13 -422.185 -422 0.7524 0 1361 2026 13 -18.01 -18 0.9271 0 1742 1776 11 -158.094 -158 0.7629 0 1742 1374 11 -62.017 -62 0.8085 0 1742 1833 11 -32.026 -32 0.9049 0 1742 1790 11 -50.0 -50 0.8333 0 1742 1819 11 -140.084 -140 0.7686 0 1742 1430 11 -22.007 -22 0.8115 0 1742 1781 11 -36.02 -36 0.8802 0 1742 1796 11 -44.008 -44 0.8953 0 1742 1806 11 -50.037 -50 0.9114 0 1742 1820 11 -23.999 -23 0.7764 0 1830 1858 24 -23.999 -23 0.8234 0 1830 1856 24 -100.028 -100 0.8155 0 1830 1934 24 -14.015 -14 0.9202 0 1381 1430 11 -116.024 -116 0.9892 0 1814 1948 5 -63.993 -63 0.9882 0 1814 1887 5 -43.032 -43 0.9913 0 1814 1753 5 -12.038 -12 0.9872 0 1814 1797 5 -73.976 -73 0.9881 0 1814 1897 5 -54.008 -54 0.9954 0 1814 1878 5 -50.018 -50 0.9836 0 2146 2156 2 -53.039 -53 0.9812 0 2146 2133 2 -74.018 -74 0.9717 0 2146 2158 2 -26.014 -26 0.9918 0 2146 2141 2 -2.013 -2 0.9865 0 2146 2145 2 -24.001 -24 0.9886 0 2146 2153 2 -144.043 -144 0.7973 0 1111 557 1 -44.027 -44 0.8612 0 1111 947 1 -30.011 -30 0.8507 0 1111 995 1 -14.016 -14 0.8861 0 1386 1337 44 -14.016 -14 0.7127 0 1191 1227 4 -14.015 -14 0.7054 0 1191 1138 4 -14.015 -14 0.7251 0 1702 1736 13 -231.028 -231 0.7124 0 1702 1068 13 -162.053 -162 0.7262 0 1702 1300 13 -130.027 -130 0.7169 0 1702 1407 13 -74.019 -74 0.8416 0 1046 786 7 -377.127 -377 0.7014 0 1068 1907 13 -507.191 -507 0.7255 0 1068 2026 13 -28.032 -28 0.9289 0 246 389 46 -14.016 -14 0.7185 0 1525 1559 15 -18.011 -18 0.7408 0 840 763 10 -17.026 -17 0.7021 0 840 902 10 -158.094 -158 0.8133 0 1430 1776 11 -18.01 -18 0.9092 0 1430 1477 11 -18.01 -18 0.9374 0 1430 1374 11 -172.11 -172 0.7544 0 1430 1790 11 -190.084 -190 0.8997 0 1430 1819 11 -25.021 -25 0.7661 0 237 364 23 -42.047 -42 0.8354 0 237 450 23 -70.078 -70 0.7517 0 237 588 23 -250.141 -250 0.735 0 1616 882 12 -88.052 -88 0.8513 0 1616 1424 12 -60.022 -60 0.7909 0 1616 1506 12 -18.011 -18 0.8364 0 119 46 23 -59.037 -59 0.8637 0 1206 985 32 -23.997 -23 0.9695 0 2136 2143 2 -52.024 -52 0.9599 0 2136 2150 2 -38.027 -38 0.9709 0 2136 2130 2 -24.004 -24 0.7165 0 1869 1839 4 -15.995 -15 0.7167 0 1012 959 8 -14.015 -14 0.7283 0 1012 965 8 -28.032 -28 0.8429 0 284 437 17 -74.037 -74 0.939 0 284 647 17 -11.004 -11 0.747 0 284 238 17 -3.012 -3 0.7047 0 284 299 17 -116.047 -116 0.8204 0 284 833 17 -134.058 -134 0.7233 0 284 898 17 -17.026 -17 0.703 0 364 450 23 -14.015 -14 0.7017 0 1559 1586 15 -1.004 -1 0.7192 0 876 872 25 -24.0 -24 0.9038 0 955 918 22 -28.03 -28 0.8636 0 955 1001 22 330.128 330 0.719 0 955 1254 22 -41.055 -41 0.7524 0 1840 2148 35 -38.016 -38 0.9865 0 1915 1878 5 -26.016 -26 0.9837 0 1915 1888 5 -159.056 -159 0.9926 0 1753 1948 5 -17.017 -17 0.9885 0 1753 1782 5 -78.995 -78 0.9885 0 1753 1861 5 -131.026 -131 0.9877 0 1753 1912 5 -54.995 -54 0.9885 0 1753 1831 5 -97.04 -97 0.9925 0 1753 1878 5 -117.008 -117 0.9885 0 1753 1897 5 -47.001 -47 0.7247 0 442 204 6 -17.026 -17 0.7223 0 275 367 23 -15.011 -15 0.8267 0 275 359 23 -61.052 -61 0.8383 0 275 588 23 -14.016 -14 0.8399 0 1339 1387 36 -78.084 -78 0.7227 0 2 359 23 -18.011 -18 0.7404 0 1026 965 8 -17.032 -17 0.7712 0 1927 1919 31 -58.04 -58 0.9326 0 1927 1898 31 -16.026 -16 0.7729 0 1927 1920 31 308.128 308 0.7027 0 920 1254 22 -44.027 -44 0.9032 0 491 675 1 -114.032 -114 0.8076 0 491 947 1 -32.027 -32 0.9513 0 1820 1776 11 -46.042 -46 0.7978 0 1820 1751 11 -11.98 -11 0.884 0 1820 1833 11 -18.011 -18 0.9013 0 1820 1790 11 -0.037 0 0.8923 0 1820 1819 11 -6.029 -6 0.9301 0 1820 1806 11 -28.03 -28 0.8437 0 1820 1781 11 -14.017 -14 0.9396 0 1820 1796 11 -2.034 -2 0.8142 0 1820 1811 11 -28.031 -28 0.8716 0 376 238 17 -27.047 -27 0.7135 0 376 243 17 -14.015 -14 0.8367 0 376 299 17 -11.005 -11 0.8014 0 376 437 17 -28.031 -28 0.869 0 376 527 17 -57.01 -57 0.7096 0 376 647 17 -99.02 -99 0.7043 0 376 833 17 -117.031 -117 0.765 0 376 898 17 1440.411 1440 0.8775 0 2072 1909 3 -1.001 -1 0.8649 0 2072 2073 3 -1.997 -1 0.7616 0 2072 2074 3 -130.026 -130 0.7969 0 1736 1448 13 -144.042 -144 0.7852 0 1736 1407 13 -300.243 -300 0.7631 0 2049 2113 4 -483.333 -483 0.8651 0 2049 1260 4 -453.285 -453 0.7864 0 2049 1371 4 -0.993 0 0.7082 0 1630 1632 52 -25.998 -25 0.9426 0 1806 1776 11 -40.013 -40 0.76 0 1806 1751 11 -18.009 -18 0.8595 0 1806 1833 11 -11.982 -11 0.888 0 1806 1790 11 -5.992 -5 0.8183 0 1806 1819 11 -22.001 -22 0.7448 0 1806 1781 11 -7.988 -7 0.9346 0 1806 1796 11 -3.995 -3 0.8289 0 1806 1811 11 -84.021 -84 0.8697 0 1158 858 8 -66.046 -66 0.9863 0 1797 1878 5 -2.016 -2 0.8948 0 196 204 6 -32.026 -32 0.7373 0 865 965 8 -62.024 -62 0.97 0 2143 2130 2 -37.019 -37 0.9744 0 2143 2133 2 -40.021 -40 0.9791 0 2143 2153 2 -66.038 -66 0.9806 0 2143 2156 2 -90.038 -90 0.9733 0 2143 2158 2 62.159 62 0.8657 0 1899 2148 35 -14.016 -14 0.934 0 1227 1265 4 -28.031 -28 0.8107 0 1227 1319 4 -42.048 -42 0.7654 0 1227 1371 4 -196.182 -196 0.7408 0 1227 1723 4 -16.033 -16 0.8277 0 1371 1313 4 -28.032 -28 0.8205 0 1371 1265 4 -14.017 -14 0.855 0 1371 1319 4 -17.026 -17 0.7683 0 909 849 18 -39.036 -39 0.7414 0 238 437 17 -0.984 0 0.8263 0 238 243 17 -85.041 -85 0.7248 0 238 647 17 -14.016 -14 0.8397 0 238 299 17 -56.062 -56 0.9552 0 238 527 17 -145.062 -145 0.7285 0 238 898 17 -76.029 -76 0.7294 0 1934 1858 24 -76.029 -76 0.8641 0 1934 1856 24 -52.035 -52 0.8993 0 1890 1836 19 -32.027 -32 0.824 0 973 872 25 -52.03 -52 0.9898 0 1887 1831 5 -28.03 -28 0.9924 0 1887 1861 5 -24.0 -24 0.9954 0 1887 1863 5 -9.985 -9 0.9912 0 1887 1878 5 -2.015 -2 0.9918 0 1887 1888 5 -24.001 -24 0.9928 0 1887 1912 5 -164.241 -164 0.7338 0 1439 898 17 -27.996 -27 0.7237 0 720 598 33 -24.002 -24 0.9657 0 2132 2130 2 -1.003 -1 0.9594 0 2132 2133 2 -52.029 -52 0.9786 0 2132 2145 2 -46.005 -46 0.8381 0 647 437 17 -30.995 -30 0.7091 0 647 511 17 -42.01 -42 0.8562 0 647 833 17 -60.021 -60 0.7503 0 647 898 17 -28.03 -28 0.879 0 1506 1424 12 -190.119 -190 0.7469 0 1506 882 12 -146.093 -146 0.8379 0 1506 1022 12 -14.016 -14 0.8132 0 1716 1679 39 -2.016 -2 0.755 0 46 53 23 -66.083 -66 0.8564 0 367 53 23 -2.015 -2 0.7981 0 367 359 23 -15.995 -15 0.7718 0 367 450 23 -44.026 -44 0.7998 0 367 588 23 -14.016 -14 0.8567 0 75 135 26 -28.03 -28 0.986 0 1912 1948 5 -48.001 -48 0.9889 0 1912 1863 5 -52.031 -52 0.9972 0 1912 1861 5 -76.031 -76 0.9943 0 1912 1831 5 -25.02 -25 0.7788 0 437 299 17 -15.01 -15 0.8049 0 437 511 17 -17.026 -17 0.7236 0 437 527 17 -88.015 -88 0.8445 0 437 833 17 -106.026 -106 0.7387 0 437 898 17 -18.01 -18 0.7798 0 359 450 23 -46.041 -46 0.8162 0 359 588 23 -0.996 0 0.8067 0 2074 2073 3 -28.037 -28 0.9827 0 1875 1904 5 -36.02 -36 0.8907 0 1477 1374 11 -172.074 -172 0.887 0 1477 1819 11 -14.016 -14 0.71 0 1601 1631 30 -14.016 -14 0.912 0 1790 1776 11 -190.12 -190 0.7452 0 1790 1374 11 -29.991 -29 0.7937 0 1790 1833 11 -10.019 -10 0.8073 0 1790 1781 11 -3.994 -3 0.8578 0 1790 1796 11 -17.974 -17 0.8097 0 1790 1819 11 -52.031 -52 0.9863 0 2145 2156 2 -76.031 -76 0.9823 0 2145 2158 2 -24.001 -24 0.9924 0 2145 2141 2 -26.014 -26 0.9906 0 2145 2153 2 -76.027 -76 0.7446 0 1723 1839 4 -14.016 -14 0.9864 0 571 618 12 -31.042 -31 0.9519 0 571 696 12 -75.069 -75 0.8428 0 571 882 12 -58.042 -58 0.9055 0 571 809 12 -119.095 -119 0.7324 0 571 1022 12 -74.036 -74 0.7101 0 1013 748 43 -40.031 -40 0.9404 0 1313 1192 4 -14.015 -14 0.9518 0 1313 1260 4 -2.016 -2 0.9062 0 1313 1319 4 -2.016 -2 0.7121 0 1417 1407 13 -13.979 -13 0.7114 0 1417 1453 13 -130.027 -130 0.768 0 995 480 1 -114.032 -114 0.8493 0 995 557 1 -158.058 -158 0.8186 0 995 328 1 -283.172 -283 0.7537 0 995 1771 1 -14.016 -14 0.8373 0 995 947 1 -17.026 -17 0.9549 0 618 696 12 -44.026 -44 0.9299 0 618 809 12 -47.038 -47 0.7356 0 618 823 12 -61.053 -61 0.8431 0 618 882 12 -105.079 -105 0.7258 0 618 1022 12 -104.031 -104 0.9751 0 1904 1782 5 -70.078 -70 0.8246 0 643 299 17 -27.025 -27 0.9805 0 2133 2141 2 -28.031 -28 0.8588 0 480 328 1 -76.032 -76 0.9869 0 2141 2156 2 -52.03 -52 0.9801 0 2141 2130 2 -50.015 -50 0.9878 0 2141 2153 2 -130.064 -130 0.7008 0 2026 1907 13 -406.19 -406 0.7018 0 2026 1407 13 -36.022 -36 0.7322 0 689 849 18 -14.016 -14 0.9556 0 541 593 53 307.235 307 0.7657 0 1981 1744 38 -1.003 -1 0.9332 0 1836 1835 19 -26.018 -26 0.931 0 1836 1865 19 -26.019 -26 0.9727 0 2155 2158 2 -44.007 -44 0.8709 0 1833 1776 11 -40.01 -40 0.7171 0 1833 1781 11 -25.997 -25 0.9414 0 1833 1796 11 -28.031 -28 0.9654 0 2108 2112 4 -31.99 -31 0.8806 0 1819 1776 11 -208.094 -208 0.9042 0 1819 1374 11 -27.993 -27 0.8572 0 1819 1781 11 -13.98 -13 0.8488 0 1819 1796 11 -38.011 -38 0.9698 0 2150 2156 2 -44.015 -44 0.7068 0 557 740 1 -100.016 -100 0.8123 0 557 947 1 -15.995 -15 0.767 0 729 656 8 -27.021 -27 0.9863 0 1835 1865 19 358.158 358 0.7518 0 1254 1001 22 -28.032 -28 0.9729 0 1254 1181 22 -26.015 -26 0.996 0 1888 1863 5 -15.995 -15 0.8114 0 1609 1640 47 297.193 297 0.7416 0 947 724 1 -124.198 -124 0.8551 0 947 1376 1 -152.229 -152 0.7944 0 947 1454 1 -56.001 -56 0.7205 0 947 740 1 -26.017 -26 0.987 0 2153 2156 2 -50.017 -50 0.9771 0 2153 2158 2 -19.968 -19 0.991 0 1897 1878 5 0.0 0 0.8216 0 1858 1856 24 -28.031 -28 0.789 0 1484 1407 13 -14.015 -14 0.8994 0 1484 1448 13 -27.0 -27 0.8727 0 809 696 12 -17.027 -17 0.934 0 809 882 12 -3.012 -3 0.8389 0 809 823 12 -61.053 -61 0.7579 0 809 1022 12 -88.053 -88 0.8302 0 1022 696 12 -118.063 -118 0.8272 0 1022 1424 12 -44.026 -44 0.886 0 1022 882 12 -58.041 -58 0.7441 0 1022 823 12 -44.027 -44 0.9314 0 882 696 12 -162.089 -162 0.7756 0 882 1424 12 -14.015 -14 0.8981 0 882 823 12 -28.031 -28 0.8208 0 450 588 23 -55.078 -55 0.7823 0 527 243 17 -42.046 -42 0.7338 0 527 299 17 -89.0 -89 0.7021 0 527 898 17 -28.03 -28 0.9903 0 1863 1831 5 -4.03 -4 0.9888 0 1863 1861 5 -14.015 -14 0.9863 0 1863 1878 5 -28.031 -28 0.8826 0 1454 1376 1 -0.112 0 0.8174 0 264 268 9 -14.015 -14 0.8738 0 1265 1319 4 -62.016 -62 0.9913 0 1878 1948 5 -176.104 -176 0.8097 0 1776 1374 11 -3.997 -3 0.8022 0 1776 1781 11 -18.01 -18 0.9434 0 1776 1796 11 -15.995 -15 0.7269 0 783 851 14 -18.011 -18 0.7864 0 656 739 8 -14.015 -14 0.7601 0 243 303 17 -30.011 -30 0.8185 0 801 671 40 -73.005 -73 0.724 0 833 511 17 -18.011 -18 0.7696 0 833 898 17 -2.016 -2 0.7872 0 1004 1001 22 -21.984 -21 0.7762 0 1004 1043 22 -44.008 -44 0.8422 0 1811 1751 11 -11.983 -11 0.8303 0 1811 1796 11 -30.012 -30 0.7169 0 696 823 12 -1.006 -1 0.785 0 1919 1920 31 -18.01 -18 0.7594 0 1295 1234 51 -128.062 -128 0.9698 0 2130 2156 2 -18.011 -18 0.8097 0 1714 1751 11 -15.995 -15 0.8097 0 1487 1448 13 -30.011 -30 0.7819 0 1487 1407 13 -14.016 -14 0.7532 0 1487 1453 13 -80.061 -80 0.9863 0 1861 1948 5 -24.0 -24 0.998 0 1861 1831 5 386.19 386 0.7351 0 1181 1001 22 -104.061 -104 0.9858 0 1948 1831 5 -18.012 -18 0.7051 0 1781 1751 11 -180.101 -180 0.833 0 1781 1374 11 -14.013 -14 0.7788 0 1781 1796 11 -24.0 -24 0.9866 0 2158 2156 2 1439.41 1439 0.7882 0 2073 1909 3 -131.046 -131 0.7472 0 898 299 17 -15.995 -15 0.8308 0 1453 1407 13 -3.994 -3 0.779 0 1394 1407 13 -26.016 -26 0.9354 0 1192 1260 4 -40.03 -40 0.703 0 511 299 17 -24.0 -24 0.8246 0 1001 1043 22 -14.016 -14 0.8143 0 1234 1275 51 -32.025 -32 0.7765 0 1751 1796 11 -16.031 -16 0.891 0 1260 1319 4 -14.016 -14 0.8216 0 1448 1407 13 -30.01 -30 0.7941 0 1337 1242 44 nf_output/networking/components/0000755000000000000000000000000014572074606016166 5ustar rootrootnf_output/networking/components/component_5.graphml0000644000000000000000000000526614572074606022001 0ustar rootroot 385.259 6.62 6.62 0 18 402.285 7.46 7.46 0 18 349.237 7.04 7.04 0 18 367.248 7.15 7.15 0 18 -18.011 -18 0.7172 0 772 849 18 -17.026 -17 0.7683 0 909 849 18 -36.022 -36 0.7322 0 689 849 18 nf_output/networking/components/component_1.graphml0000644000000000000000000005436314572074606021777 0ustar rootroot 1596.19 11.42 11.42 0 2 1554.16 10.87 10.87 0 2 1592.16 9.98 9.98 0 2 1558.18 10.88 10.88 0 2 1620.19 10.86 10.86 0 2 1644.19 10.24 10.24 0 2 1516.13 10.83 10.83 0 2 1530.16 10.81 10.81 0 2 1542.14 8.92 8.92 0 2 1492.13 11.31 11.31 0 2 1517.14 11.41 11.41 0 2 1594.18 10.85 10.85 0 2 1544.16 11.07 11.07 0 2 1618.17 9.32 9.32 0 2 1570.18 11.83 11.83 0 2 1568.16 10.61 10.61 0 2 1582.18 10.51 10.51 0 2 -42.036 -42 0.9769 0 2154 2143 2 -38.01 -38 0.9823 0 2154 2144 2 -24.002 -24 0.9903 0 2154 2156 2 -54.047 -54 0.9748 0 2154 2140 2 -52.03 -52 0.9959 0 2154 2141 2 -28.029 -28 0.9905 0 2154 2145 2 -26.016 -26 0.9919 0 2154 2146 2 -4.028 -4 0.9763 0 2154 2152 2 -2.015 -2 0.991 0 2154 2153 2 -48.002 -48 0.9849 0 2154 2158 2 -38.008 -38 0.9774 0 2152 2143 2 -23.997 -23 0.9695 0 2136 2143 2 -62.024 -62 0.97 0 2143 2130 2 -37.019 -37 0.9744 0 2143 2133 2 -40.021 -40 0.9791 0 2143 2153 2 -66.038 -66 0.9806 0 2143 2156 2 -90.038 -90 0.9733 0 2143 2158 2 -50.019 -50 0.9739 0 2140 2152 2 -28.03 -28 0.9876 0 2152 2156 2 -100.032 -100 0.9793 0 2152 2130 2 -76.03 -76 0.9758 0 2152 2132 2 -48.002 -48 0.9836 0 2152 2141 2 -24.001 -24 0.9923 0 2152 2145 2 -2.013 -2 0.9832 0 2152 2153 2 -52.03 -52 0.9822 0 2152 2158 2 -16.037 -16 0.9748 0 2140 2144 2 -66.05 -66 0.98 0 2144 2130 2 -28.023 -28 0.9743 0 2144 2136 2 -14.02 -14 0.9841 0 2144 2141 2 -9.981 -9 0.9795 0 2144 2145 2 -11.994 -11 0.9806 0 2144 2146 2 -24.001 -24 0.9783 0 2144 2150 2 -35.995 -35 0.984 0 2144 2153 2 -62.012 -62 0.9853 0 2144 2156 2 -50.018 -50 0.9836 0 2146 2156 2 -52.031 -52 0.9863 0 2145 2156 2 -76.032 -76 0.9869 0 2141 2156 2 -38.011 -38 0.9698 0 2150 2156 2 -26.017 -26 0.987 0 2153 2156 2 -128.062 -128 0.9698 0 2130 2156 2 -24.0 -24 0.9866 0 2158 2156 2 -74.018 -74 0.9717 0 2146 2158 2 -76.031 -76 0.9823 0 2145 2158 2 -26.019 -26 0.9727 0 2155 2158 2 -50.017 -50 0.9771 0 2153 2158 2 -24.002 -24 0.9657 0 2132 2130 2 -1.003 -1 0.9594 0 2132 2133 2 -52.029 -52 0.9786 0 2132 2145 2 -52.024 -52 0.9599 0 2136 2150 2 -38.027 -38 0.9709 0 2136 2130 2 -50.013 -50 0.9666 0 2140 2130 2 -25.008 -25 0.9772 0 2140 2133 2 -2.017 -2 0.9899 0 2140 2141 2 -26.018 -26 0.9841 0 2140 2145 2 -52.032 -52 0.9818 0 2140 2153 2 -28.031 -28 0.9855 0 2140 2146 2 -52.03 -52 0.9801 0 2141 2130 2 -53.039 -53 0.9812 0 2146 2133 2 -27.025 -27 0.9805 0 2133 2141 2 -24.001 -24 0.9886 0 2146 2153 2 -26.014 -26 0.9906 0 2145 2153 2 -50.015 -50 0.9878 0 2141 2153 2 -26.014 -26 0.9918 0 2146 2141 2 -24.001 -24 0.9924 0 2145 2141 2 -2.013 -2 0.9865 0 2146 2145 2 nf_output/networking/components/component_9.graphml0000644000000000000000000000337714572074606022006 0ustar rootroot 340.393 10.61 10.61 0 45 340.357 9.6 9.6 0 45 -0.036 0 0.8706 0 651 650 45 nf_output/networking/components/component_22.graphml0000644000000000000000000002236514572074606022057 0ustar rootroot 280.263 9.5 9.5 0 23 212.164 7.71 7.71 0 23 200.164 7.81 7.81 0 23 296.258 8.21 8.21 0 23 214.18 8.08 8.08 0 23 279.232 9.02 9.02 0 23 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] CCCCCCCCC1OC1C(O)CCCCCCC(O)=O InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21) Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Octadecanoids Other Octadecanoids Fatty acids 324.289 9.94 9.94 0 23 230.175 7.79 7.79 0 23 254.211 8.45 8.45 0 23 263.237 9.63 9.63 0 23 278.248 8.88 8.88 0 23 -17.026 -17 0.7223 0 275 367 23 -66.083 -66 0.8564 0 367 53 23 -2.015 -2 0.7981 0 367 359 23 -15.995 -15 0.7718 0 367 450 23 -44.026 -44 0.7998 0 367 588 23 -18.011 -18 0.8364 0 119 46 23 -2.016 -2 0.755 0 46 53 23 -78.084 -78 0.7227 0 2 359 23 -42.047 -42 0.8354 0 237 450 23 -17.026 -17 0.703 0 364 450 23 -18.01 -18 0.7798 0 359 450 23 -28.031 -28 0.8208 0 450 588 23 -25.021 -25 0.7661 0 237 364 23 -70.078 -70 0.7517 0 237 588 23 -61.052 -61 0.8383 0 275 588 23 -46.041 -46 0.8162 0 359 588 23 -15.011 -15 0.8267 0 275 359 23 nf_output/networking/components/component_26.graphml0000644000000000000000000000341014572074606022051 0ustar rootroot 532.338 8.85 8.85 0 36 546.354 9.29 9.29 0 36 -14.016 -14 0.8399 0 1339 1387 36 nf_output/networking/components/component_37.graphml0000644000000000000000000000341414572074606022057 0ustar rootroot 1786.41 13.18 13.18 0 38 2093.65 13.29 13.29 0 38 307.235 307 0.7657 0 1981 1744 38 nf_output/networking/components/component_33.graphml0000644000000000000000000000337714572074606022063 0ustar rootroot 221.117 7.01 7.01 0 26 235.133 5.95 5.95 0 26 -14.016 -14 0.8567 0 75 135 26 nf_output/networking/components/component_10.graphml0000644000000000000000000000340214572074606022043 0ustar rootroot 409.175 7.68 7.68 0 16 423.191 8.97 8.97 0 16 -14.016 -14 0.7249 0 968 924 16 nf_output/networking/components/component_14.graphml0000644000000000000000000005663714572074606022071 0ustar rootroot 540.354 5.15 5.15 0 11 698.448 5.54 5.54 0 11 730.474 5.51 5.51 0 11 558.364 5.1 5.1 0 11 720.455 4.35 4.35 0 11 716.458 5.46 5.46 0 11 Spectral Match to Erythromycin from NIST14 nan nan nan nan nan nan nan nan 748.448 4.54 4.54 0 11 760.465 5.24 5.24 0 11 742.456 6.19 6.19 0 11 734.468 5.0 5.0 0 11 (-)-Erythromycin - 40.0 eV CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides 748.485 5.13 5.13 0 11 Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl- CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC 1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides 684.432 5.26 5.26 0 11 702.443 5.23 5.23 0 11 576.374 4.24 4.24 0 11 746.451 4.87 4.87 0 11 544.349 5.22 5.22 0 11 -158.094 -158 0.7629 0 1742 1374 11 -18.01 -18 0.9374 0 1430 1374 11 -36.02 -36 0.8907 0 1477 1374 11 -190.12 -190 0.7452 0 1790 1374 11 -208.094 -208 0.9042 0 1819 1374 11 -176.104 -176 0.8097 0 1776 1374 11 -180.101 -180 0.833 0 1781 1374 11 -18.01 -18 0.9271 0 1742 1776 11 -62.017 -62 0.8085 0 1742 1833 11 -32.026 -32 0.9049 0 1742 1790 11 -50.0 -50 0.8333 0 1742 1819 11 -140.084 -140 0.7686 0 1742 1430 11 -22.007 -22 0.8115 0 1742 1781 11 -36.02 -36 0.8802 0 1742 1796 11 -44.008 -44 0.8953 0 1742 1806 11 -50.037 -50 0.9114 0 1742 1820 11 -172.11 -172 0.7544 0 1430 1790 11 -18.011 -18 0.9013 0 1820 1790 11 -11.982 -11 0.888 0 1806 1790 11 -14.016 -14 0.912 0 1790 1776 11 -29.991 -29 0.7937 0 1790 1833 11 -10.019 -10 0.8073 0 1790 1781 11 -3.994 -3 0.8578 0 1790 1796 11 -17.974 -17 0.8097 0 1790 1819 11 -14.015 -14 0.9202 0 1381 1430 11 -158.094 -158 0.8133 0 1430 1776 11 -18.01 -18 0.9092 0 1430 1477 11 -190.084 -190 0.8997 0 1430 1819 11 -28.03 -28 0.8437 0 1820 1781 11 -22.001 -22 0.7448 0 1806 1781 11 -40.01 -40 0.7171 0 1833 1781 11 -27.993 -27 0.8572 0 1819 1781 11 -3.997 -3 0.8022 0 1776 1781 11 -18.012 -18 0.7051 0 1781 1751 11 -14.013 -14 0.7788 0 1781 1796 11 -32.027 -32 0.9513 0 1820 1776 11 -25.998 -25 0.9426 0 1806 1776 11 -44.007 -44 0.8709 0 1833 1776 11 -31.99 -31 0.8806 0 1819 1776 11 -18.01 -18 0.9434 0 1776 1796 11 -0.037 0 0.8923 0 1820 1819 11 -5.992 -5 0.8183 0 1806 1819 11 -172.074 -172 0.887 0 1477 1819 11 -13.98 -13 0.8488 0 1819 1796 11 -11.98 -11 0.884 0 1820 1833 11 -18.009 -18 0.8595 0 1806 1833 11 -25.997 -25 0.9414 0 1833 1796 11 -6.029 -6 0.9301 0 1820 1806 11 -40.013 -40 0.76 0 1806 1751 11 -7.988 -7 0.9346 0 1806 1796 11 -3.995 -3 0.8289 0 1806 1811 11 -14.017 -14 0.9396 0 1820 1796 11 -11.983 -11 0.8303 0 1811 1796 11 -32.025 -32 0.7765 0 1751 1796 11 -46.042 -46 0.7978 0 1820 1751 11 -2.034 -2 0.8142 0 1820 1811 11 -18.011 -18 0.8097 0 1714 1751 11 -44.008 -44 0.8422 0 1811 1751 11 nf_output/networking/components/component_18.graphml0000644000000000000000000000602514572074606022057 0ustar rootroot 445.12 14.72 14.72 0 7 371.101 14.11 14.11 0 7 CAMPTOTHECIN CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3" nan nan nan Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids -74.019 -74 0.8416 0 1046 786 7 nf_output/networking/components/component_36.graphml0000644000000000000000000000340414572074606022055 0ustar rootroot 312.362 11.16 11.16 0 53 326.378 11.4 11.4 0 53 -14.016 -14 0.9556 0 541 593 53 nf_output/networking/components/component_32.graphml0000644000000000000000000000341014572074606022046 0ustar rootroot 686.433 8.72 8.72 0 39 672.417 8.27 8.27 0 39 -14.016 -14 0.8132 0 1716 1679 39 nf_output/networking/components/component_19.graphml0000644000000000000000000000652314572074606022063 0ustar rootroot 284.295 12.29 12.29 0 46 Spectral Match to Octadecanamide from NIST14 nan nan nan nan nan nan nan nan 256.263 11.19 11.19 0 46 Spectral Match to Palmitamide from NIST14 CCCCCCCCCCCCCCCC(=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids -28.032 -28 0.9289 0 246 389 46 nf_output/networking/components/component_11.graphml0000644000000000000000000001523714572074606022055 0ustar rootroot 814.489 10.15 10.15 0 22 866.535 7.46 7.46 0 22 812.489 7.12 7.12 0 22 864.519 7.4 7.4 0 22 888.519 6.62 6.62 0 22 478.329 7.82 7.82 0 22 840.521 6.67 6.67 0 22 506.361 8.35 8.35 0 22 836.489 7.4 7.4 0 22 308.128 308 0.7027 0 920 1254 22 -26.014 -26 0.7958 0 962 1004 22 -2.016 -2 0.7872 0 1004 1001 22 -21.984 -21 0.7762 0 1004 1043 22 -28.032 -28 0.908 0 962 918 22 -24.0 -24 0.9038 0 955 918 22 -23.998 -23 0.7678 0 962 1001 22 -28.03 -28 0.8636 0 955 1001 22 358.158 358 0.7518 0 1254 1001 22 386.19 386 0.7351 0 1181 1001 22 -24.0 -24 0.8246 0 1001 1043 22 -47.998 -47 0.7728 0 962 1043 22 -28.032 -28 0.9729 0 1254 1181 22 330.128 330 0.719 0 955 1254 22 nf_output/networking/components/component_15.graphml0000644000000000000000000001124714572074606022056 0ustar rootroot 756.553 12.53 12.53 0 24 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 856.581 11.13 11.13 0 24 780.552 13.7 13.7 0 24 780.552 12.53 12.53 0 24 -23.999 -23 0.7764 0 1830 1858 24 -23.999 -23 0.8234 0 1830 1856 24 -100.028 -100 0.8155 0 1830 1934 24 -76.029 -76 0.7294 0 1934 1858 24 -76.029 -76 0.8641 0 1934 1856 24 0.0 0 0.8216 0 1858 1856 24 nf_output/networking/components/component_8.graphml0000644000000000000000000000341014572074606021771 0ustar rootroot 652.275 5.83 5.83 0 20 666.293 6.33 6.33 0 20 -14.018 -14 0.8409 0 1668 1634 20 nf_output/networking/components/component_4.graphml0000644000000000000000000003447014572074606021777 0ustar rootroot 496.34 9.18 9.18 0 4 792.553 7.15 7.15 0 4 538.35 9.46 9.46 0 4 510.356 9.49 9.49 0 4 Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 1267.92 9.07 9.07 0 4 522.355 8.57 8.57 0 4 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 524.371 9.69 9.69 0 4 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 508.34 8.2 8.2 0 4 482.324 8.79 8.79 0 4 538.388 10.08 10.08 0 4 991.673 8.62 8.62 0 4 768.549 9.59 9.59 0 4 PE(18:0/20:4); [M+H]+ C43H79N1O8P1 nan nan nan nan nan nan nan nan 482.324 7.78 7.78 0 4 Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 1291.92 9.18 9.18 0 4 1253.9 8.64 8.64 0 4 1281.93 9.2 9.2 0 4 468.309 8.05 8.05 0 4 692.522 10.46 10.46 0 4 -14.016 -14 0.7127 0 1191 1227 4 -14.016 -14 0.934 0 1227 1265 4 -28.031 -28 0.8107 0 1227 1319 4 -42.048 -42 0.7654 0 1227 1371 4 -196.182 -196 0.7408 0 1227 1723 4 -24.004 -24 0.7165 0 1869 1839 4 -13.979 -13 0.8765 0 1370 1319 4 -28.032 -28 0.8205 0 1371 1265 4 -14.015 -14 0.8738 0 1265 1319 4 -23.997 -23 0.9227 0 2109 2113 4 -276.246 -276 0.8262 0 2109 2049 4 -14.016 -14 0.965 0 2109 2108 4 -14.015 -14 0.9631 0 2109 2112 4 -16.033 -16 0.8277 0 1371 1313 4 -40.031 -40 0.9404 0 1313 1192 4 -14.015 -14 0.9518 0 1313 1260 4 -2.016 -2 0.9062 0 1313 1319 4 -14.017 -14 0.855 0 1371 1319 4 -16.031 -16 0.891 0 1260 1319 4 -483.333 -483 0.8651 0 2049 1260 4 -26.016 -26 0.9354 0 1192 1260 4 -14.015 -14 0.7054 0 1191 1138 4 -453.285 -453 0.7864 0 2049 1371 4 -300.243 -300 0.7631 0 2049 2113 4 -76.027 -76 0.7446 0 1723 1839 4 -28.031 -28 0.9654 0 2108 2112 4 nf_output/networking/components/component_42.graphml0000644000000000000000000000435414572074606022057 0ustar rootroot 500.483 12.64 12.64 0 51 518.493 12.73 12.73 0 51 514.499 14.02 14.02 0 51 -18.01 -18 0.7594 0 1295 1234 51 -14.016 -14 0.8143 0 1234 1275 51 nf_output/networking/components/component_23.graphml0000644000000000000000000000340514572074606022052 0ustar rootroot 487.095 7.14 7.14 0 32 428.058 6.61 6.61 0 32 -59.037 -59 0.8637 0 1206 985 32 nf_output/networking/components/component_27.graphml0000644000000000000000000000574514572074606022067 0ustar rootroot 1682.33 13.11 13.11 0 31 1698.36 12.92 12.92 0 31 1681.33 12.83 12.83 0 31 1640.32 12.97 12.97 0 31 -16.026 -16 0.7729 0 1927 1920 31 -1.006 -1 0.785 0 1919 1920 31 -17.032 -17 0.7712 0 1927 1919 31 -58.04 -58 0.9326 0 1927 1898 31 nf_output/networking/components/component_13.graphml0000644000000000000000000002466114572074606022060 0ustar rootroot 552.223 6.69 6.69 0 13 554.239 7.19 7.19 0 13 536.228 7.46 7.46 0 13 682.25 5.97 5.97 0 13 520.197 6.5 6.5 0 13 568.218 6.03 6.03 0 13 451.222 7.79 7.79 0 13 696.265 6.34 6.34 0 13 566.239 7.34 7.34 0 13 958.413 7.81 7.81 0 13 548.229 7.25 7.25 0 13 580.254 7.84 7.84 0 13 828.349 7.8 7.8 0 13 582.234 6.71 6.71 0 13 -15.995 -15 0.7702 0 1361 1407 13 -130.027 -130 0.7169 0 1702 1407 13 -144.042 -144 0.7852 0 1736 1407 13 -2.016 -2 0.7121 0 1417 1407 13 -406.19 -406 0.7018 0 2026 1407 13 -28.031 -28 0.789 0 1484 1407 13 -30.011 -30 0.7819 0 1487 1407 13 -15.995 -15 0.8308 0 1453 1407 13 -3.994 -3 0.779 0 1394 1407 13 -14.016 -14 0.8216 0 1448 1407 13 -13.979 -13 0.7114 0 1417 1453 13 -146.022 -146 0.7777 0 1361 1702 13 -160.037 -160 0.7043 0 1361 1736 13 -422.185 -422 0.7524 0 1361 2026 13 -14.015 -14 0.7251 0 1702 1736 13 -231.028 -231 0.7124 0 1702 1068 13 -162.053 -162 0.7262 0 1702 1300 13 -14.016 -14 0.7532 0 1487 1453 13 -377.127 -377 0.7014 0 1068 1907 13 -507.191 -507 0.7255 0 1068 2026 13 -130.026 -130 0.7969 0 1736 1448 13 -14.015 -14 0.8994 0 1484 1448 13 -15.995 -15 0.8097 0 1487 1448 13 -130.064 -130 0.7008 0 2026 1907 13 nf_output/networking/components/component_17.graphml0000644000000000000000000000434614572074606022062 0ustar rootroot 532.233 7.62 7.62 0 44 546.249 8.16 8.16 0 44 502.223 7.34 7.34 0 44 -14.016 -14 0.8861 0 1386 1337 44 -30.01 -30 0.7941 0 1337 1242 44 nf_output/networking/components/component_38.graphml0000644000000000000000000000341014572074606022054 0ustar rootroot 639.423 8.86 8.86 0 47 655.418 8.08 8.08 0 47 -15.995 -15 0.8114 0 1609 1640 47 nf_output/networking/components/component_34.graphml0000644000000000000000000000340614572074606022055 0ustar rootroot 650.297 6.53 6.53 0 30 636.281 6.07 6.07 0 30 -14.016 -14 0.71 0 1601 1631 30 nf_output/networking/components/component_30.graphml0000644000000000000000000001007614572074606022052 0ustar rootroot 762.595 10.92 10.92 0 19 PC(16:0/18:0); [M+H]+ C42H85N1O8P1 nan nan nan nan nan nan nan nan 815.633 13.12 13.12 0 19 789.616 11.84 11.84 0 19 763.598 12.4 12.4 0 19 -1.003 -1 0.9332 0 1836 1835 19 -27.021 -27 0.9863 0 1835 1865 19 -52.035 -52 0.8993 0 1890 1836 19 -26.018 -26 0.931 0 1836 1865 19 nf_output/networking/components/component_40.graphml0000644000000000000000000000340214572074606022046 0ustar rootroot 370.144 7.16 7.16 0 14 386.139 7.98 7.98 0 14 -15.995 -15 0.7269 0 783 851 14 nf_output/networking/components/component_6.graphml0000644000000000000000000003146514572074606022002 0ustar rootroot 556.442 10.08 10.08 0 12 438.379 10.67 10.67 0 12 644.494 9.96 9.96 0 12 377.326 10.53 10.53 0 12 424.364 10.27 10.27 0 12 319.284 10.14 10.14 0 12 333.3 10.49 10.49 0 12 380.338 10.35 10.35 0 12 584.472 11.28 11.28 0 12 350.326 10.58 10.58 0 12 394.353 10.53 10.53 0 12 -132.078 -132 0.796 0 978 1424 12 -88.052 -88 0.8513 0 1616 1424 12 -28.03 -28 0.879 0 1506 1424 12 -118.063 -118 0.8272 0 1022 1424 12 -162.089 -162 0.7756 0 882 1424 12 -14.015 -14 0.8522 0 978 1022 12 -146.093 -146 0.8379 0 1506 1022 12 -119.095 -119 0.7324 0 571 1022 12 -105.079 -105 0.7258 0 618 1022 12 -61.053 -61 0.7579 0 809 1022 12 -88.053 -88 0.8302 0 1022 696 12 -44.026 -44 0.886 0 1022 882 12 -58.041 -58 0.7441 0 1022 823 12 -220.13 -220 0.746 0 978 1616 12 -250.141 -250 0.735 0 1616 882 12 -60.022 -60 0.7909 0 1616 1506 12 -47.038 -47 0.701 0 978 809 12 -58.042 -58 0.9055 0 571 809 12 -44.026 -44 0.9299 0 618 809 12 -27.0 -27 0.8727 0 809 696 12 -17.027 -17 0.934 0 809 882 12 -3.012 -3 0.8389 0 809 823 12 -44.026 -44 0.8541 0 978 823 12 -30.011 -30 0.7363 0 978 882 12 -160.108 -160 0.743 0 978 1506 12 -14.016 -14 0.9864 0 571 618 12 -31.042 -31 0.9519 0 571 696 12 -75.069 -75 0.8428 0 571 882 12 -17.026 -17 0.9549 0 618 696 12 -47.038 -47 0.7356 0 618 823 12 -61.053 -61 0.8431 0 618 882 12 -14.015 -14 0.8981 0 882 823 12 -30.012 -30 0.7169 0 696 823 12 -190.119 -190 0.7469 0 1506 882 12 -44.027 -44 0.9314 0 882 696 12 nf_output/networking/components/component_2.graphml0000644000000000000000000000574114572074606021774 0ustar rootroot 1538.1 12.65 12.65 0 35 1641.31 11.86 11.86 0 35 1580.17 10.85 10.85 0 35 1579.16 10.89 10.89 0 35 -41.055 -41 0.7524 0 1840 2148 35 61.148 61 0.878 0 2149 1899 35 62.159 62 0.8657 0 1899 2148 35 -1.011 -1 0.9471 0 2149 2148 35 nf_output/networking/components/component_21.graphml0000644000000000000000000000433014572074606022046 0ustar rootroot 383.243 7.3 7.3 0 10 400.269 8.19 8.19 0 10 365.232 6.8 6.8 0 10 -18.011 -18 0.7408 0 840 763 10 -17.026 -17 0.7021 0 840 902 10 nf_output/networking/components/component_25.graphml0000644000000000000000000000432714572074606022060 0ustar rootroot 294.243 8.19 8.19 0 6 247.242 11.39 11.39 0 6 245.226 9.88 9.88 0 6 -47.001 -47 0.7247 0 442 204 6 -2.016 -2 0.8948 0 196 204 6 nf_output/networking/components/component_29.graphml0000644000000000000000000000341114572074606022055 0ustar rootroot 1949.55 12.61 12.61 0 52 1948.56 13.74 13.74 0 52 -0.993 0 0.7082 0 1630 1632 52 nf_output/networking/components/component_41.graphml0000644000000000000000000000340214572074606022047 0ustar rootroot 376.154 8.66 8.66 0 40 346.143 8.57 8.57 0 40 -30.011 -30 0.8185 0 801 671 40 nf_output/networking/components/component_7.graphml0000644000000000000000000001363614572074606022003 0ustar rootroot 342.149 8.05 8.05 0 8 472.175 8.62 8.62 0 8 358.144 7.59 7.59 0 8 388.154 9.57 9.57 0 8 420.18 11.35 11.35 0 8 440.171 6.14 6.14 0 8 436.175 8.04 8.04 0 8 390.134 6.41 6.41 0 8 360.16 7.52 7.52 0 8 422.16 7.13 7.13 0 8 374.138 6.9 6.9 0 8 -15.995 -15 0.767 0 729 656 8 -18.011 -18 0.7864 0 656 739 8 -84.021 -84 0.8697 0 1158 858 8 -15.994 -15 0.7132 0 799 729 8 -14.016 -14 0.7549 0 799 858 8 -15.995 -15 0.7167 0 1012 959 8 -18.011 -18 0.7404 0 1026 965 8 -14.015 -14 0.7283 0 1012 965 8 -15.996 -15 0.7736 0 799 865 8 -32.026 -32 0.7373 0 865 965 8 nf_output/networking/components/component_3.graphml0000644000000000000000000007273714572074606022006 0ustar rootroot 772.583 10.12 10.12 0 5 Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 734.569 10.45 10.45 0 5 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 746.568 9.7 9.7 0 5 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 703.575 8.58 8.58 0 5 746.607 10.98 10.98 0 5 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 720.592 10.78 10.78 0 5 782.57 7.39 7.39 0 5 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 834.601 9.15 9.15 0 5 PC(18:0/22:6); [M+H]+ C48H85N1O8P1 nan nan nan nan nan nan nan nan 732.553 10.18 10.18 0 5 Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 812.615 6.39 6.39 0 5 PC(18:0/20:3); [M+H]+ C46H87N1O8P1 nan nan nan nan nan nan nan nan 838.631 10.66 10.66 0 5 786.6 9.33 9.33 0 5 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 810.6 10.22 10.22 0 5 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 862.631 10.53 10.53 0 5 820.583 10.32 10.32 0 5 800.615 10.34 10.34 0 5 PC(18:2/19:0); [M+H]+ C45H87N1O8P1 nan nan nan nan nan nan nan nan 796.586 11.19 11.19 0 5 PC(17:0/20:4); [M+H]+ C45H83N1O8P1 nan nan nan nan nan nan nan nan 824.623 11.23 11.23 0 5 758.57 9.27 9.27 0 5 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan -40.03 -40 0.9914 0 1795 1844 5 -90.048 -90 0.993 0 1844 1948 5 -38.017 -38 0.9907 0 1844 1887 5 -9.987 -9 0.9899 0 1844 1861 5 -69.008 -69 0.996 0 1844 1753 5 -38.014 -38 0.9892 0 1844 1797 5 -14.013 -14 0.9902 0 1844 1831 5 -48.0 -48 0.9918 0 1844 1897 5 -25.976 -25 0.9964 0 1844 1814 5 -28.032 -28 0.9976 0 1844 1878 5 -12.038 -12 0.9872 0 1814 1797 5 -66.046 -66 0.9863 0 1797 1878 5 -116.063 -116 0.9892 0 1813 1948 5 -64.032 -64 0.9874 0 1813 1887 5 -40.032 -40 0.9862 0 1813 1863 5 -36.002 -36 0.986 0 1813 1861 5 -88.033 -88 0.9858 0 1813 1912 5 -14.015 -14 0.9893 0 1813 1795 5 -0.039 0 0.9863 0 1813 1814 5 -12.002 -12 0.9872 0 1813 1831 5 -54.047 -54 0.9876 0 1813 1878 5 -43.032 -43 0.9913 0 1814 1753 5 -159.056 -159 0.9926 0 1753 1948 5 -17.017 -17 0.9885 0 1753 1782 5 -78.995 -78 0.9885 0 1753 1861 5 -131.026 -131 0.9877 0 1753 1912 5 -54.995 -54 0.9885 0 1753 1831 5 -97.04 -97 0.9925 0 1753 1878 5 -117.008 -117 0.9885 0 1753 1897 5 -14.054 -14 0.9881 0 1795 1814 5 -116.024 -116 0.9892 0 1814 1948 5 -63.993 -63 0.9882 0 1814 1887 5 -73.976 -73 0.9881 0 1814 1897 5 -54.008 -54 0.9954 0 1814 1878 5 -104.031 -104 0.9751 0 1904 1782 5 -50.017 -50 0.9941 0 1795 1861 5 -28.03 -28 0.9924 0 1887 1861 5 -52.031 -52 0.9972 0 1912 1861 5 -4.03 -4 0.9888 0 1863 1861 5 -80.061 -80 0.9863 0 1861 1948 5 -24.0 -24 0.998 0 1861 1831 5 -102.048 -102 0.9914 0 1795 1912 5 -24.001 -24 0.9928 0 1887 1912 5 -28.03 -28 0.986 0 1912 1948 5 -48.001 -48 0.9889 0 1912 1863 5 -76.031 -76 0.9943 0 1912 1831 5 -130.078 -130 0.9881 0 1795 1948 5 -78.047 -78 0.9922 0 1795 1887 5 -54.047 -54 0.9925 0 1795 1863 5 -26.017 -26 0.9952 0 1795 1831 5 -68.062 -68 0.9889 0 1795 1878 5 -26.016 -26 0.9837 0 1915 1888 5 -2.015 -2 0.9918 0 1887 1888 5 -26.015 -26 0.996 0 1888 1863 5 -38.016 -38 0.9865 0 1915 1878 5 -24.0 -24 0.9954 0 1887 1863 5 -28.03 -28 0.9903 0 1863 1831 5 -14.015 -14 0.9863 0 1863 1878 5 -52.03 -52 0.9898 0 1887 1831 5 -9.985 -9 0.9912 0 1887 1878 5 -62.016 -62 0.9913 0 1878 1948 5 -104.061 -104 0.9858 0 1948 1831 5 -19.968 -19 0.991 0 1897 1878 5 -28.037 -28 0.9827 0 1875 1904 5 nf_output/networking/components/component_28.graphml0000644000000000000000000000636414572074606022066 0ustar rootroot 1055.3 12.93 12.93 0 3 1056.3 11.62 11.62 0 3 1054.3 12.34 12.34 0 3 2494.71 13.33 13.33 0 3 -1.001 -1 0.8649 0 2072 2073 3 -0.996 0 0.8067 0 2074 2073 3 1439.41 1439 0.7882 0 2073 1909 3 -1.997 -1 0.7616 0 2072 2074 3 1440.411 1440 0.8775 0 2072 1909 3 nf_output/networking/components/component_20.graphml0000644000000000000000000000434714572074606022055 0ustar rootroot 609.273 8.84 8.84 0 15 595.257 8.59 8.59 0 15 623.288 9.33 9.33 0 15 -14.016 -14 0.7185 0 1525 1559 15 -14.015 -14 0.7017 0 1559 1586 15 nf_output/networking/components/component_24.graphml0000644000000000000000000004432114572074606022055 0ustar rootroot 268.264 10.92 10.92 0 17 381.299 11.1 11.1 0 17 265.252 10.89 10.89 0 17 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 nan nan nan nan nan nan nan nan 293.284 12.41 12.41 0 17 255.232 8.66 8.66 0 17 Spectral Match to cis-9-Hexadecenoic acid from NIST14 CCCCCC/C=C\\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 282.279 11.68 11.68 0 17 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 CCCCCCCC/C=C\\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids 563.551 11.4 11.4 0 17 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 nan nan nan nan nan nan nan nan 338.342 13.64 13.64 0 17 Spectral Match to 13-Docosenamide, (Z)- from NIST14 CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids 399.31 10.51 10.51 0 17 254.248 10.35 10.35 0 17 310.31 12.47 12.47 0 17 308.294 10.58 10.58 0 17 269.247 9.47 9.47 0 17 339.289 10.92 10.92 0 17 Spectral Match to Monoelaidin from NIST14 CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+ Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids -3.012 -3 0.7047 0 284 299 17 -14.015 -14 0.8367 0 376 299 17 -14.016 -14 0.8397 0 238 299 17 -25.02 -25 0.7788 0 437 299 17 -70.078 -70 0.8246 0 643 299 17 -42.046 -42 0.7338 0 527 299 17 -131.046 -131 0.7472 0 898 299 17 -40.03 -40 0.703 0 511 299 17 -116.047 -116 0.8204 0 284 833 17 -99.02 -99 0.7043 0 376 833 17 -42.01 -42 0.8562 0 647 833 17 -88.015 -88 0.8445 0 437 833 17 -73.005 -73 0.724 0 833 511 17 -18.011 -18 0.7696 0 833 898 17 -28.032 -28 0.8429 0 284 437 17 -74.037 -74 0.939 0 284 647 17 -11.004 -11 0.747 0 284 238 17 -134.058 -134 0.7233 0 284 898 17 -11.005 -11 0.8014 0 376 437 17 -39.036 -39 0.7414 0 238 437 17 -46.005 -46 0.8381 0 647 437 17 -15.01 -15 0.8049 0 437 511 17 -17.026 -17 0.7236 0 437 527 17 -106.026 -106 0.7387 0 437 898 17 -27.047 -27 0.7135 0 376 243 17 -0.984 0 0.8263 0 238 243 17 -55.078 -55 0.7823 0 527 243 17 -14.015 -14 0.7601 0 243 303 17 -28.031 -28 0.8716 0 376 238 17 -28.031 -28 0.869 0 376 527 17 -57.01 -57 0.7096 0 376 647 17 -117.031 -117 0.765 0 376 898 17 -164.241 -164 0.7338 0 1439 898 17 -145.062 -145 0.7285 0 238 898 17 -60.021 -60 0.7503 0 647 898 17 -89.0 -89 0.7021 0 527 898 17 -85.041 -85 0.7248 0 238 647 17 -56.062 -56 0.9552 0 238 527 17 -30.995 -30 0.7091 0 647 511 17 nf_output/networking/components/component_12.graphml0000644000000000000000000000526414572074606022055 0ustar rootroot 392.149 6.4 6.4 0 25 424.176 6.99 6.99 0 25 438.191 8.28 8.28 0 25 393.153 6.33 6.33 0 25 -1.004 -1 0.7192 0 876 872 25 -32.027 -32 0.824 0 973 872 25 -14.015 -14 0.8228 0 1021 973 25 nf_output/networking/components/component_16.graphml0000644000000000000000000002075614572074606022064 0ustar rootroot 316.212 2.25 2.25 0 1 430.244 3.26 3.26 0 1 460.255 3.03 3.03 0 1 302.196 1.9 1.9 0 1 540.426 8.46 8.46 0 1 713.416 7.84 7.84 0 1 713.421 8.95 8.95 0 1 568.457 9.19 9.19 0 1 416.228 2.59 2.59 0 1 272.186 2.79 2.79 0 1 360.227 2.14 2.14 0 1 300.217 2.46 2.46 0 1 346.223 1.96 1.96 0 1 -144.043 -144 0.7973 0 1111 557 1 -114.032 -114 0.8493 0 995 557 1 -44.015 -44 0.7068 0 557 740 1 -100.016 -100 0.8123 0 557 947 1 -30.011 -30 0.8507 0 1111 995 1 -130.027 -130 0.768 0 995 480 1 -158.058 -158 0.8186 0 995 328 1 -283.172 -283 0.7537 0 995 1771 1 -14.016 -14 0.8373 0 995 947 1 -44.027 -44 0.8612 0 1111 947 1 -44.027 -44 0.9032 0 491 675 1 -114.032 -114 0.8076 0 491 947 1 -124.198 -124 0.8551 0 947 1376 1 -28.031 -28 0.8826 0 1454 1376 1 297.193 297 0.7416 0 947 724 1 -152.229 -152 0.7944 0 947 1454 1 -56.001 -56 0.7205 0 947 740 1 -28.031 -28 0.8588 0 480 328 1 nf_output/networking/components/component_35.graphml0000644000000000000000000000340514572074606022055 0ustar rootroot 362.139 6.77 6.77 0 43 436.175 6.96 6.96 0 43 -74.036 -74 0.7101 0 1013 748 43 nf_output/networking/components/component_31.graphml0000644000000000000000000000340214572074606022046 0ustar rootroot 328.071 3.91 3.91 0 33 356.067 3.94 3.94 0 33 -27.996 -27 0.7237 0 720 598 33 nf_output/networking/components/component_39.graphml0000644000000000000000000000337414572074606022066 0ustar rootroot 261.012 3.07 3.07 0 9 261.124 3.15 3.15 0 9 -0.112 0 0.8174 0 264 268 9 nf_output/networking/component_summary.tsv0000644000000000000000000000053714572074606020323 0ustar rootrootcomponent_id number_of_nodes number_of_edges 1 17 65 2 4 4 3 19 64 4 18 26 5 4 3 6 11 35 7 11 10 8 2 1 9 2 1 10 2 1 11 9 14 12 4 3 13 14 24 14 16 58 15 4 6 16 13 18 17 3 2 18 2 1 19 2 1 20 3 2 21 3 2 22 11 17 23 2 1 24 14 39 25 3 2 26 2 1 27 4 4 28 4 5 29 2 1 30 4 4 31 2 1 32 2 1 33 2 1 34 2 1 35 2 1 36 2 1 37 2 1 38 2 1 39 2 1 40 2 1 41 2 1 42 3 2 nf_output/networking/params/0000755000000000000000000000000014572074176015266 5ustar rootrootnf_output/networking/params/0.params0000644000000000000000000000025214572074176016631 0ustar rootrootALIGNS_FORMAT=tsv MIN_MATCHED_PEAKS=6 TOLERANCE_PEAK=0.02 TOLERANCE_PM=0.02 PAIRS_MIN_COSINE=0.7 MAX_SHIFT=1999.0 INPUT_SPECTRA_MS2=specs_ms.mgf IDX_START=0 IDX_END=2159 nf_output/networking/merged_pairs.tsv0000644000000000000000000013212514572074201017173 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 2 359 -78.084 0.000 0.7227 0.5690 1 46 53 -2.016 0.000 0.7550 0.6849 1 46 119 -18.011 0.000 0.8364 0.8104 1 53 367 -66.083 0.000 0.8564 0.7185 1 75 135 -14.016 0.000 0.8567 0.7647 1 196 204 -2.016 0.000 0.8948 0.8344 1 204 442 -47.001 0.000 0.7247 0.6052 1 237 364 -25.021 0.000 0.7661 0.6797 1 237 450 -42.047 0.000 0.8354 0.7430 1 237 588 -70.078 0.000 0.7517 0.6150 1 238 243 -0.984 0.000 0.8263 0.7673 1 238 284 -11.004 0.000 0.7470 0.6133 1 238 299 -14.016 0.000 0.8397 0.6832 1 238 376 -28.031 0.000 0.8716 0.7077 1 238 437 -39.036 0.000 0.7414 0.5932 1 238 527 -56.062 0.000 0.9552 0.8284 1 238 647 -85.041 0.000 0.7248 0.5581 1 238 898 -145.062 0.000 0.7285 0.5391 1 243 303 -14.015 0.000 0.7601 0.6667 1 243 376 -27.047 0.000 0.7135 0.6270 1 243 527 -55.078 0.000 0.7823 0.7227 1 246 389 -28.032 0.000 0.9289 0.8160 1 264 268 -0.112 0.000 0.8174 0.7650 1 275 359 -15.011 0.000 0.8267 0.6341 1 275 367 -17.026 0.000 0.7223 0.5675 1 275 588 -61.052 0.000 0.8383 0.6404 1 284 299 -3.012 0.000 0.7047 0.6376 1 284 437 -28.032 0.000 0.8429 0.7467 1 284 647 -74.037 0.000 0.9390 0.8313 1 284 833 -116.047 0.000 0.8204 0.6795 1 284 898 -134.058 0.000 0.7233 0.5759 1 299 376 -14.015 0.000 0.8367 0.7456 1 299 437 -25.020 0.000 0.7788 0.6837 1 299 511 -40.030 0.000 0.7030 0.6092 1 299 527 -42.046 0.000 0.7338 0.6012 1 299 643 -70.078 0.000 0.8246 0.6935 1 299 898 -131.046 0.000 0.7472 0.6052 1 328 480 -28.031 0.000 0.8588 0.6505 1 328 995 -158.058 0.000 0.8186 0.5986 1 359 367 -2.015 0.000 0.7981 0.6946 1 359 450 -18.010 0.000 0.7798 0.6636 1 359 588 -46.041 0.000 0.8162 0.6740 1 364 450 -17.026 0.000 0.7030 0.5971 1 367 450 -15.995 0.000 0.7718 0.6725 1 367 588 -44.026 0.000 0.7998 0.7380 1 376 437 -11.005 0.000 0.8014 0.7464 1 376 527 -28.031 0.000 0.8690 0.7077 1 376 647 -57.010 0.000 0.7096 0.6675 1 376 833 -99.020 0.000 0.7043 0.6575 1 376 898 -117.031 0.000 0.7650 0.6564 1 437 511 -15.010 0.000 0.8049 0.6641 1 437 527 -17.026 0.000 0.7236 0.5932 1 437 647 -46.005 0.000 0.8381 0.7085 1 437 833 -88.015 0.000 0.8445 0.7011 1 437 898 -106.026 0.000 0.7387 0.5649 1 450 588 -28.031 0.000 0.8208 0.7349 1 480 995 -130.027 0.000 0.7680 0.5662 1 491 675 -44.027 0.000 0.9032 0.7192 1 491 947 -114.032 0.000 0.8076 0.6627 1 511 647 -30.995 0.000 0.7091 0.6275 1 511 833 -73.005 0.000 0.7240 0.6271 1 527 898 -89.000 0.000 0.7021 0.4835 1 541 593 -14.016 0.000 0.9556 0.8339 1 557 740 -44.015 0.000 0.7068 0.6084 1 557 947 -100.016 0.000 0.8123 0.6508 1 557 995 -114.032 0.000 0.8493 0.7324 1 557 1111 -144.043 0.000 0.7973 0.6233 1 571 618 -14.016 0.000 0.9864 0.8895 1 571 696 -31.042 0.000 0.9519 0.8079 1 571 809 -58.042 0.000 0.9055 0.7109 1 571 882 -75.069 0.000 0.8428 0.6531 1 571 1022 -119.095 0.000 0.7324 0.5311 1 598 720 -27.996 0.000 0.7237 0.5406 1 618 696 -17.026 0.000 0.9549 0.8310 1 618 809 -44.026 0.000 0.9299 0.7809 1 618 823 -47.038 0.000 0.7356 0.6107 1 618 882 -61.053 0.000 0.8431 0.7184 1 618 1022 -105.079 0.000 0.7258 0.5987 1 647 833 -42.010 0.000 0.8562 0.7550 1 647 898 -60.021 0.000 0.7503 0.7042 1 650 651 -0.036 0.000 0.8706 0.8031 1 656 729 -15.995 0.000 0.7670 0.7375 1 656 739 -18.011 0.000 0.7864 0.5922 1 671 801 -30.011 0.000 0.8185 0.6719 1 689 849 -36.022 0.000 0.7322 0.6219 1 696 809 -27.000 0.000 0.8727 0.7475 1 696 823 -30.012 0.000 0.7169 0.6107 1 696 882 -44.027 0.000 0.9314 0.8285 1 696 1022 -88.053 0.000 0.8302 0.7535 1 724 947 297.193 0.000 0.7416 0.5303 1 729 799 -15.994 0.000 0.7132 0.6892 1 740 947 -56.001 0.000 0.7205 0.6030 1 748 1013 -74.036 0.000 0.7101 0.5100 1 763 840 -18.011 0.000 0.7408 0.7721 1 772 849 -18.011 0.000 0.7172 0.6266 1 783 851 -15.995 0.000 0.7269 0.4874 1 786 1046 -74.019 0.000 0.8416 0.6770 1 799 858 -14.016 0.000 0.7549 0.7081 1 799 865 -15.996 0.000 0.7736 0.6707 1 809 823 -3.012 0.000 0.8389 0.7288 1 809 882 -17.027 0.000 0.9340 0.8622 1 809 978 -47.038 0.000 0.7010 0.5859 1 809 1022 -61.053 0.000 0.7579 0.5987 1 823 882 -14.015 0.000 0.8981 0.7288 1 823 978 -44.026 0.000 0.8541 0.7271 1 823 1022 -58.041 0.000 0.7441 0.5818 1 833 898 -18.011 0.000 0.7696 0.7352 1 840 902 -17.026 0.000 0.7021 0.5848 1 845 1885 -40.942 0.000 0.7755 0.5829 1 849 909 -17.026 0.000 0.7683 0.6299 1 858 1158 -84.021 0.000 0.8697 0.7248 1 865 965 -32.026 0.000 0.7373 0.5692 1 872 876 -1.004 0.000 0.7192 0.5871 1 872 973 -32.027 0.000 0.8240 0.6874 1 882 978 -30.011 0.000 0.7363 0.6260 1 882 1022 -44.026 0.000 0.8860 0.7703 1 882 1424 -162.089 0.000 0.7756 0.6684 1 882 1506 -190.119 0.000 0.7469 0.6684 1 882 1616 -250.141 0.000 0.7350 0.6345 1 898 1439 -164.241 0.000 0.7338 0.7127 1 918 955 -24.000 0.000 0.9038 0.7968 1 918 962 -28.032 0.000 0.9080 0.7759 1 920 1254 308.128 0.000 0.7027 0.5733 1 924 968 -14.016 0.000 0.7249 0.5523 1 947 995 -14.016 0.000 0.8373 0.6988 1 947 1111 -44.027 0.000 0.8612 0.7446 1 947 1376 -124.198 0.000 0.8551 0.7549 1 947 1454 -152.229 0.000 0.7944 0.6497 1 955 1001 -28.030 0.000 0.8636 0.6936 1 955 1254 330.128 0.000 0.7190 0.4952 1 959 1012 -15.995 0.000 0.7167 0.6253 1 962 1001 -23.998 0.000 0.7678 0.5679 1 962 1004 -26.014 0.000 0.7958 0.6450 1 962 1043 -47.998 0.000 0.7728 0.5996 1 965 1012 -14.015 0.000 0.7283 0.6356 1 965 1026 -18.011 0.000 0.7404 0.6958 1 973 1021 -14.015 0.000 0.8228 0.7355 1 978 1022 -14.015 0.000 0.8522 0.7033 1 978 1424 -132.078 0.000 0.7960 0.5803 1 978 1506 -160.108 0.000 0.7430 0.5803 1 978 1616 -220.130 0.000 0.7460 0.5803 1 985 1206 -59.037 0.000 0.8637 0.7224 1 995 1111 -30.011 0.000 0.8507 0.7178 1 995 1771 -283.172 0.000 0.7537 0.5070 1 1001 1004 -2.016 0.000 0.7872 0.5464 1 1001 1043 -24.000 0.000 0.8246 0.6743 1 1001 1181 386.190 0.000 0.7351 0.4917 1 1001 1254 358.158 0.000 0.7518 0.4917 1 1004 1043 -21.984 0.000 0.7762 0.5725 1 1022 1424 -118.063 0.000 0.8272 0.6272 1 1022 1506 -146.093 0.000 0.8379 0.6272 1 1068 1702 -231.028 0.000 0.7124 0.5178 1 1068 1907 -377.127 0.000 0.7014 0.5064 1 1068 2026 -507.191 0.000 0.7255 0.5748 1 1138 1191 -14.015 0.000 0.7054 0.5733 1 1181 1254 -28.032 0.000 0.9729 0.8678 1 1191 1227 -14.016 0.000 0.7127 0.6158 1 1192 1260 -26.016 0.000 0.9354 0.7218 1 1192 1265 -28.032 0.000 0.7406 0.6295 1 1192 1313 -40.031 0.000 0.9404 0.7909 1 1192 1319 -42.047 0.000 0.8845 0.6223 1 1192 1371 -56.064 0.000 0.8090 0.5431 1 1192 1753 -221.251 0.000 0.9149 0.7868 1 1192 1782 -238.268 0.000 0.8997 0.7531 1 1192 1795 -250.229 0.000 0.9173 0.7868 1 1192 1797 -252.245 0.000 0.9080 0.7868 1 1192 1813 -264.244 0.000 0.9134 0.7423 1 1192 1814 -264.283 0.000 0.9124 0.7868 1 1192 1831 -276.246 0.000 0.9184 0.8207 1 1192 1835 -280.271 0.000 0.8482 0.6099 1 1192 1844 -290.259 0.000 0.9129 0.7868 1 1192 1861 -300.246 0.000 0.9188 0.8351 1 1192 1863 -304.276 0.000 0.9112 0.8196 1 1192 1871 -312.278 0.000 0.8188 0.6378 1 1192 1875 -314.262 0.000 0.8912 0.7064 1 1192 1878 -318.291 0.000 0.9097 0.8219 1 1192 1885 -326.261 0.000 0.9014 0.6988 1 1192 1887 -328.276 0.000 0.9160 0.8207 1 1192 1888 -330.291 0.000 0.9042 0.7503 1 1192 1890 -333.309 0.000 0.7768 0.5848 1 1192 1897 -338.259 0.000 0.9105 0.7516 1 1192 1904 -342.299 0.000 0.8943 0.7226 1 1192 1912 -352.277 0.000 0.9199 0.8207 1 1192 1915 -356.307 0.000 0.8864 0.7438 1 1192 1948 -380.307 0.000 0.9118 0.7868 1 1192 2049 -509.349 0.000 0.8650 0.6027 1 1227 1265 -14.016 0.000 0.9340 0.8137 1 1227 1319 -28.031 0.000 0.8107 0.7437 1 1227 1370 -42.010 0.000 0.7668 0.6720 1 1227 1371 -42.048 0.000 0.7654 0.6985 1 1227 1723 -196.182 0.000 0.7408 0.6197 1 1234 1275 -14.016 0.000 0.8143 0.6440 1 1234 1295 -18.010 0.000 0.7594 0.7038 1 1242 1337 -30.010 0.000 0.7941 0.7232 1 1260 1265 -2.016 0.000 0.7168 0.5350 1 1260 1313 -14.015 0.000 0.9518 0.7231 1 1260 1319 -16.031 0.000 0.8910 0.6721 1 1260 1370 -30.010 0.000 0.8201 0.6868 1 1260 1371 -30.048 0.000 0.8089 0.5388 1 1260 1412 -44.026 0.000 0.7347 0.5113 1 1260 1753 -195.235 0.000 0.8271 0.7343 1 1260 1782 -212.252 0.000 0.8069 0.7066 1 1260 1795 -224.213 0.000 0.8203 0.7035 1 1260 1797 -226.229 0.000 0.8049 0.7066 1 1260 1813 -238.228 0.000 0.8149 0.7035 1 1260 1814 -238.267 0.000 0.8156 0.7035 1 1260 1831 -250.230 0.000 0.8219 0.7200 1 1260 1835 -254.255 0.000 0.7604 0.6374 1 1260 1844 -264.243 0.000 0.8207 0.7343 1 1260 1861 -274.230 0.000 0.8237 0.7508 1 1260 1863 -278.260 0.000 0.8164 0.7508 1 1260 1865 -281.276 0.000 0.7456 0.6572 1 1260 1874 -288.180 0.000 0.7175 0.5082 1 1260 1875 -288.246 0.000 0.7918 0.7200 1 1260 1878 -292.275 0.000 0.8137 0.7200 1 1260 1885 -300.245 0.000 0.8112 0.7343 1 1260 1887 -302.260 0.000 0.8215 0.7200 1 1260 1888 -304.275 0.000 0.8088 0.7035 1 1260 1897 -312.243 0.000 0.8145 0.7035 1 1260 1904 -316.283 0.000 0.8022 0.7035 1 1260 1912 -326.261 0.000 0.8253 0.7200 1 1260 1915 -330.291 0.000 0.7911 0.7035 1 1260 1926 -340.279 0.000 0.7423 0.5113 1 1260 1948 -354.291 0.000 0.8270 0.7343 1 1260 2049 -483.333 0.000 0.8651 0.5924 1 1265 1313 -11.999 0.000 0.7400 0.5691 1 1265 1319 -14.015 0.000 0.8738 0.7604 1 1265 1370 -27.994 0.000 0.7948 0.6918 1 1265 1371 -28.032 0.000 0.8205 0.7010 1 1300 1702 -162.053 0.000 0.7262 0.6470 1 1313 1319 -2.016 0.000 0.9062 0.6721 1 1313 1370 -15.995 0.000 0.8265 0.6988 1 1313 1371 -16.033 0.000 0.8277 0.5388 1 1313 1412 -30.011 0.000 0.7506 0.5950 1 1313 1753 -181.220 0.000 0.8344 0.8092 1 1313 1782 -198.237 0.000 0.8020 0.7531 1 1313 1795 -210.198 0.000 0.8247 0.7708 1 1313 1797 -212.214 0.000 0.8174 0.8092 1 1313 1813 -224.213 0.000 0.8195 0.7423 1 1313 1814 -224.252 0.000 0.8242 0.7708 1 1313 1831 -236.215 0.000 0.8231 0.7909 1 1313 1835 -240.240 0.000 0.7610 0.6099 1 1313 1844 -250.228 0.000 0.8286 0.8092 1 1313 1861 -260.215 0.000 0.8246 0.8293 1 1313 1863 -264.245 0.000 0.8163 0.8203 1 1313 1875 -274.231 0.000 0.7979 0.6887 1 1313 1878 -278.260 0.000 0.8191 0.7909 1 1313 1885 -286.230 0.000 0.8194 0.7139 1 1313 1887 -288.245 0.000 0.8214 0.7909 1 1313 1888 -290.260 0.000 0.8101 0.7503 1 1313 1897 -298.228 0.000 0.8145 0.7226 1 1313 1904 -302.268 0.000 0.8078 0.7226 1 1313 1912 -312.246 0.000 0.8256 0.7909 1 1313 1915 -316.276 0.000 0.8006 0.7438 1 1313 1948 -340.276 0.000 0.8264 0.7708 1 1319 1322 -1.979 0.000 0.7363 0.6067 1 1319 1370 -13.979 0.000 0.8765 0.7227 1 1319 1371 -14.017 0.000 0.8550 0.6191 1 1319 1412 -27.995 0.000 0.7206 0.4897 1 1319 1753 -179.204 0.000 0.8024 0.6782 1 1319 1760 -182.169 0.000 0.7245 0.4838 1 1319 1782 -196.221 0.000 0.7920 0.6794 1 1319 1795 -208.182 0.000 0.7910 0.6296 1 1319 1797 -210.198 0.000 0.7863 0.7020 1 1319 1813 -222.197 0.000 0.7879 0.6296 1 1319 1814 -222.236 0.000 0.7981 0.6794 1 1319 1821 -224.209 0.000 0.7407 0.5364 1 1319 1831 -234.199 0.000 0.7868 0.6223 1 1319 1835 -238.224 0.000 0.7752 0.6980 1 1319 1844 -248.212 0.000 0.7953 0.6794 1 1319 1861 -258.199 0.000 0.7890 0.6721 1 1319 1863 -262.229 0.000 0.7942 0.7189 1 1319 1865 -265.245 0.000 0.7575 0.6719 1 1319 1871 -270.231 0.000 0.7191 0.4897 1 1319 1874 -272.149 0.000 0.7007 0.4897 1 1319 1875 -272.215 0.000 0.7791 0.6963 1 1319 1878 -276.244 0.000 0.7969 0.6963 1 1319 1885 -284.214 0.000 0.7878 0.6711 1 1319 1887 -286.229 0.000 0.7949 0.6690 1 1319 1888 -288.244 0.000 0.7913 0.7020 1 1319 1897 -296.212 0.000 0.7917 0.6794 1 1319 1904 -300.252 0.000 0.7857 0.6920 1 1319 1912 -310.230 0.000 0.7915 0.6721 1 1319 1915 -314.260 0.000 0.7965 0.7994 1 1319 1926 -324.248 0.000 0.7366 0.4897 1 1319 1948 -338.260 0.000 0.8068 0.6794 1 1319 2112 -757.563 0.000 0.7713 0.5570 1 1319 2130 -967.760 0.000 0.7223 0.5570 1 1337 1386 -14.016 0.000 0.8861 0.7153 1 1339 1387 -14.016 0.000 0.8399 0.5958 1 1361 1407 -15.995 0.000 0.7702 0.6129 1 1361 1702 -146.022 0.000 0.7777 0.5652 1 1361 1736 -160.037 0.000 0.7043 0.4605 1 1361 2026 -422.185 0.000 0.7524 0.5329 1 1370 1371 -0.038 0.000 0.8437 0.6554 1 1370 1753 -165.225 0.000 0.8829 0.6988 1 1370 1782 -182.242 0.000 0.8805 0.6988 1 1370 1797 -196.219 0.000 0.8604 0.6988 1 1370 1844 -234.233 0.000 0.8723 0.6988 1 1370 1861 -244.220 0.000 0.8694 0.6988 1 1370 1863 -248.250 0.000 0.8616 0.6988 1 1370 1875 -258.236 0.000 0.8523 0.6683 1 1370 1878 -262.265 0.000 0.8700 0.6988 1 1370 1885 -270.235 0.000 0.8556 0.6728 1 1370 1912 -296.251 0.000 0.8661 0.6853 1 1370 1948 -324.281 0.000 0.8785 0.6988 1 1371 1753 -165.187 0.000 0.7221 0.5388 1 1371 1782 -182.204 0.000 0.7076 0.5388 1 1371 1795 -194.165 0.000 0.7141 0.5142 1 1371 1797 -196.181 0.000 0.7081 0.5388 1 1371 1813 -208.180 0.000 0.7095 0.5142 1 1371 1814 -208.219 0.000 0.7136 0.5142 1 1371 1831 -220.182 0.000 0.7123 0.5142 1 1371 1844 -234.195 0.000 0.7174 0.5388 1 1371 1861 -244.182 0.000 0.7124 0.5388 1 1371 1863 -248.212 0.000 0.7063 0.5388 1 1371 1878 -262.227 0.000 0.7151 0.5388 1 1371 1885 -270.197 0.000 0.7100 0.5388 1 1371 1887 -272.212 0.000 0.7097 0.5142 1 1371 1888 -274.227 0.000 0.7017 0.5142 1 1371 1897 -282.195 0.000 0.7127 0.5431 1 1371 1912 -296.213 0.000 0.7123 0.5142 1 1371 1948 -324.243 0.000 0.7247 0.5388 1 1371 2049 -453.285 0.000 0.7864 0.5159 1 1374 1430 -18.010 0.000 0.9374 0.7626 1 1374 1477 -36.020 0.000 0.8907 0.6675 1 1374 1742 -158.094 0.000 0.7629 0.5418 1 1374 1776 -176.104 0.000 0.8097 0.5735 1 1374 1781 -180.101 0.000 0.8330 0.5817 1 1374 1790 -190.120 0.000 0.7452 0.5524 1 1374 1796 -194.114 0.000 0.7661 0.5452 1 1374 1806 -202.102 0.000 0.7088 0.5028 1 1374 1819 -208.094 0.000 0.9042 0.6908 1 1374 1820 -208.131 0.000 0.7888 0.5980 1 1376 1454 -28.031 0.000 0.8826 0.7489 1 1381 1430 -14.015 0.000 0.9202 0.7422 1 1394 1407 -3.994 0.000 0.7790 0.6414 1 1407 1417 -2.016 0.000 0.7121 0.5721 1 1407 1448 -14.016 0.000 0.8216 0.7396 1 1407 1453 -15.995 0.000 0.8308 0.7457 1 1407 1484 -28.031 0.000 0.7890 0.6549 1 1407 1487 -30.011 0.000 0.7819 0.7188 1 1407 1702 -130.027 0.000 0.7169 0.5292 1 1407 1736 -144.042 0.000 0.7852 0.6142 1 1407 2026 -406.190 0.000 0.7018 0.4922 1 1412 1753 -151.209 0.000 0.9412 0.6889 1 1412 1782 -168.226 0.000 0.9327 0.6889 1 1412 1797 -182.203 0.000 0.9354 0.6889 1 1412 1814 -194.241 0.000 0.9423 0.7236 1 1412 1821 -196.214 0.000 0.9033 0.6792 1 1412 1844 -220.217 0.000 0.9417 0.6889 1 1412 1861 -230.204 0.000 0.9364 0.6889 1 1412 1863 -234.234 0.000 0.9274 0.6889 1 1412 1871 -242.236 0.000 0.8839 0.6889 1 1412 1874 -244.154 0.000 0.8752 0.6259 1 1412 1875 -244.220 0.000 0.9180 0.6757 1 1412 1878 -248.249 0.000 0.9361 0.6889 1 1412 1885 -256.219 0.000 0.9240 0.6764 1 1412 1897 -268.217 0.000 0.9277 0.6889 1 1412 1904 -272.257 0.000 0.9271 0.6889 1 1412 1912 -282.235 0.000 0.9348 0.6889 1 1412 1915 -286.265 0.000 0.9233 0.6889 1 1412 1926 -296.253 0.000 0.9060 0.6845 1 1412 1948 -310.265 0.000 0.9422 0.6889 1 1417 1453 -13.979 0.000 0.7114 0.6152 1 1424 1506 -28.030 0.000 0.8790 0.7601 1 1424 1616 -88.052 0.000 0.8513 0.6345 1 1430 1477 -18.010 0.000 0.9092 0.7116 1 1430 1742 -140.084 0.000 0.7686 0.5418 1 1430 1776 -158.094 0.000 0.8133 0.6028 1 1430 1790 -172.110 0.000 0.7544 0.5524 1 1430 1796 -176.104 0.000 0.7712 0.5562 1 1430 1806 -184.092 0.000 0.7056 0.4803 1 1430 1819 -190.084 0.000 0.8997 0.6760 1 1430 1820 -190.121 0.000 0.7869 0.5850 1 1430 1833 -202.101 0.000 0.7039 0.4865 1 1448 1484 -14.015 0.000 0.8994 0.8281 1 1448 1487 -15.995 0.000 0.8097 0.6555 1 1448 1736 -130.026 0.000 0.7969 0.6602 1 1453 1487 -14.016 0.000 0.7532 0.5657 1 1477 1776 -140.084 0.000 0.7758 0.5564 1 1477 1796 -158.094 0.000 0.7551 0.5591 1 1477 1819 -172.074 0.000 0.8870 0.7067 1 1477 1820 -172.111 0.000 0.7781 0.6013 1 1506 1616 -60.022 0.000 0.7909 0.6345 1 1525 1559 -14.016 0.000 0.7185 0.5521 1 1559 1586 -14.015 0.000 0.7017 0.5248 1 1601 1631 -14.016 0.000 0.7100 0.6408 1 1609 1640 -15.995 0.000 0.8114 0.6573 1 1630 1632 -0.993 0.000 0.7082 0.4875 1 1634 1668 -14.018 0.000 0.8409 0.7216 1 1679 1716 -14.016 0.000 0.8132 0.6862 1 1702 1736 -14.015 0.000 0.7251 0.5098 1 1714 1751 -18.011 0.000 0.8097 0.5851 1 1723 1839 -76.027 0.000 0.7446 0.5885 1 1723 1861 -90.048 0.000 0.7133 0.4451 1 1723 1871 -102.080 0.000 0.7462 0.4793 1 1723 1875 -104.064 0.000 0.7281 0.4783 1 1723 1897 -128.061 0.000 0.7398 0.4783 1 1723 1915 -146.109 0.000 0.7198 0.4534 1 1742 1776 -18.010 0.000 0.9271 0.6976 1 1742 1781 -22.007 0.000 0.8115 0.6399 1 1742 1790 -32.026 0.000 0.9049 0.7198 1 1742 1796 -36.020 0.000 0.8802 0.6780 1 1742 1806 -44.008 0.000 0.8953 0.6577 1 1742 1819 -50.000 0.000 0.8333 0.6425 1 1742 1820 -50.037 0.000 0.9114 0.6636 1 1742 1833 -62.017 0.000 0.8085 0.5767 1 1744 1981 307.235 0.000 0.7657 0.5164 1 1751 1776 -14.015 0.000 0.7885 0.5467 1 1751 1781 -18.012 0.000 0.7051 0.5467 1 1751 1796 -32.025 0.000 0.7765 0.6679 1 1751 1806 -40.013 0.000 0.7600 0.5467 1 1751 1811 -44.008 0.000 0.8422 0.6904 1 1751 1819 -46.005 0.000 0.7633 0.5467 1 1751 1820 -46.042 0.000 0.7978 0.5467 1 1753 1782 -17.017 0.000 0.9885 0.8689 1 1753 1795 -28.978 0.000 0.9872 0.8534 1 1753 1797 -30.994 0.000 0.9834 0.9005 1 1753 1813 -42.993 0.000 0.9813 0.7644 1 1753 1814 -43.032 0.000 0.9913 0.8849 1 1753 1821 -45.005 0.000 0.9481 0.7253 1 1753 1831 -54.995 0.000 0.9885 0.8997 1 1753 1835 -59.020 0.000 0.9138 0.6566 1 1753 1836 -60.023 0.000 0.8277 0.5371 1 1753 1844 -69.008 0.000 0.9960 0.9275 1 1753 1861 -78.995 0.000 0.9885 0.8926 1 1753 1863 -83.025 0.000 0.9794 0.8583 1 1753 1865 -86.041 0.000 0.9011 0.6761 1 1753 1871 -91.027 0.000 0.9336 0.7532 1 1753 1874 -92.945 0.000 0.9294 0.7482 1 1753 1875 -93.011 0.000 0.9710 0.7650 1 1753 1878 -97.040 0.000 0.9925 0.9195 1 1753 1885 -105.010 0.000 0.9729 0.7399 1 1753 1887 -107.025 0.000 0.9845 0.8734 1 1753 1888 -109.040 0.000 0.9737 0.7833 1 1753 1890 -112.058 0.000 0.8685 0.6140 1 1753 1897 -117.008 0.000 0.9885 0.8368 1 1753 1904 -121.048 0.000 0.9847 0.8564 1 1753 1912 -131.026 0.000 0.9877 0.8868 1 1753 1915 -135.056 0.000 0.9749 0.8429 1 1753 1924 -139.093 0.000 0.8578 0.5152 1 1753 1926 -145.044 0.000 0.9463 0.6845 1 1753 1948 -159.056 0.000 0.9926 0.8891 1 1753 2049 -288.098 0.000 0.7516 0.5924 1 1760 1782 -14.052 0.000 0.9331 0.6813 1 1760 1813 -40.028 0.000 0.9231 0.6813 1 1760 1814 -40.067 0.000 0.9167 0.6813 1 1760 1821 -42.040 0.000 0.9120 0.6813 1 1760 1844 -66.043 0.000 0.9190 0.6813 1 1760 1863 -80.060 0.000 0.9118 0.6813 1 1760 1865 -83.076 0.000 0.8749 0.6813 1 1760 1875 -90.046 0.000 0.9060 0.6660 1 1760 1878 -94.075 0.000 0.9216 0.6813 1 1760 1897 -114.043 0.000 0.9138 0.6813 1 1760 1904 -118.083 0.000 0.9103 0.6813 1 1760 1915 -132.091 0.000 0.9194 0.6813 1 1760 1948 -156.091 0.000 0.9288 0.6813 1 1776 1781 -3.997 0.000 0.8022 0.6225 1 1776 1790 -14.016 0.000 0.9120 0.6736 1 1776 1796 -18.010 0.000 0.9434 0.8183 1 1776 1806 -25.998 0.000 0.9426 0.7561 1 1776 1811 -29.993 0.000 0.7867 0.5818 1 1776 1819 -31.990 0.000 0.8806 0.7263 1 1776 1820 -32.027 0.000 0.9513 0.7358 1 1776 1833 -44.007 0.000 0.8709 0.7551 1 1781 1790 -10.019 0.000 0.8073 0.6672 1 1781 1796 -14.013 0.000 0.7788 0.6270 1 1781 1806 -22.001 0.000 0.7448 0.6225 1 1781 1819 -27.993 0.000 0.8572 0.6225 1 1781 1820 -28.030 0.000 0.8437 0.7023 1 1781 1833 -40.010 0.000 0.7171 0.5767 1 1782 1795 -11.961 0.000 0.9757 0.7882 1 1782 1797 -13.977 0.000 0.9759 0.8107 1 1782 1813 -25.976 0.000 0.9780 0.7958 1 1782 1814 -26.015 0.000 0.9838 0.8731 1 1782 1821 -27.988 0.000 0.9537 0.7880 1 1782 1831 -37.978 0.000 0.9735 0.8155 1 1782 1835 -42.003 0.000 0.9102 0.7350 1 1782 1836 -43.006 0.000 0.8361 0.6557 1 1782 1844 -51.991 0.000 0.9867 0.8731 1 1782 1861 -61.978 0.000 0.9736 0.8155 1 1782 1863 -66.008 0.000 0.9678 0.8283 1 1782 1865 -69.024 0.000 0.8999 0.7799 1 1782 1871 -74.010 0.000 0.9391 0.7532 1 1782 1874 -75.928 0.000 0.9216 0.6968 1 1782 1875 -75.994 0.000 0.9656 0.7628 1 1782 1878 -80.023 0.000 0.9849 0.8731 1 1782 1885 -87.993 0.000 0.9582 0.7139 1 1782 1887 -90.008 0.000 0.9731 0.8107 1 1782 1888 -92.023 0.000 0.9631 0.7659 1 1782 1890 -95.041 0.000 0.8746 0.7094 1 1782 1897 -99.991 0.000 0.9800 0.8102 1 1782 1904 -104.031 0.000 0.9751 0.8180 1 1782 1912 -114.009 0.000 0.9723 0.8155 1 1782 1915 -118.039 0.000 0.9701 0.8731 1 1782 1924 -122.076 0.000 0.8621 0.5152 1 1782 1926 -128.027 0.000 0.9438 0.6845 1 1782 1948 -142.039 0.000 0.9818 0.8283 1 1782 2112 -561.342 0.000 0.8709 0.6201 1 1782 2130 -771.539 0.000 0.8992 0.6201 1 1782 2141 -823.569 0.000 0.8863 0.6063 1 1783 1875 -74.997 0.000 0.7606 0.5549 1 1783 1897 -98.994 0.000 0.7578 0.5549 1 1790 1796 -3.994 0.000 0.8578 0.6505 1 1790 1806 -11.982 0.000 0.8880 0.6269 1 1790 1819 -17.974 0.000 0.8097 0.6425 1 1790 1820 -18.011 0.000 0.9013 0.6687 1 1790 1833 -29.991 0.000 0.7937 0.5767 1 1795 1797 -2.016 0.000 0.9842 0.8497 1 1795 1813 -14.015 0.000 0.9893 0.8012 1 1795 1814 -14.054 0.000 0.9881 0.8499 1 1795 1821 -16.027 0.000 0.9399 0.6903 1 1795 1831 -26.017 0.000 0.9952 0.8916 1 1795 1835 -30.042 0.000 0.9308 0.7432 1 1795 1836 -31.045 0.000 0.8417 0.6055 1 1795 1844 -40.030 0.000 0.9914 0.8880 1 1795 1861 -50.017 0.000 0.9941 0.8916 1 1795 1863 -54.047 0.000 0.9925 0.9145 1 1795 1865 -57.063 0.000 0.9193 0.7923 1 1795 1874 -63.967 0.000 0.9207 0.7240 1 1795 1875 -64.033 0.000 0.9675 0.7382 1 1795 1878 -68.062 0.000 0.9889 0.8829 1 1795 1885 -76.032 0.000 0.9730 0.7248 1 1795 1887 -78.047 0.000 0.9922 0.8880 1 1795 1888 -80.062 0.000 0.9875 0.8620 1 1795 1890 -83.080 0.000 0.8740 0.6337 1 1795 1897 -88.030 0.000 0.9824 0.7816 1 1795 1904 -92.070 0.000 0.9742 0.7718 1 1795 1912 -102.048 0.000 0.9914 0.8781 1 1795 1915 -106.078 0.000 0.9742 0.8417 1 1795 1948 -130.078 0.000 0.9881 0.8645 1 1795 2049 -259.120 0.000 0.7542 0.6730 1 1795 2107 -507.334 0.000 0.9570 0.7618 1 1795 2112 -549.381 0.000 0.8701 0.6345 1 1796 1806 -7.988 0.000 0.9346 0.7781 1 1796 1811 -11.983 0.000 0.8303 0.6928 1 1796 1819 -13.980 0.000 0.8488 0.7182 1 1796 1820 -14.017 0.000 0.9396 0.7911 1 1796 1833 -25.997 0.000 0.9414 0.7850 1 1797 1813 -11.999 0.000 0.9803 0.7704 1 1797 1814 -12.038 0.000 0.9872 0.8651 1 1797 1821 -14.011 0.000 0.9487 0.7606 1 1797 1831 -24.001 0.000 0.9808 0.8194 1 1797 1835 -28.026 0.000 0.9307 0.8102 1 1797 1836 -29.029 0.000 0.8589 0.7417 1 1797 1844 -38.014 0.000 0.9892 0.8924 1 1797 1861 -48.001 0.000 0.9797 0.8252 1 1797 1863 -52.031 0.000 0.9805 0.8637 1 1797 1865 -55.047 0.000 0.9143 0.8126 1 1797 1871 -60.033 0.000 0.9147 0.6708 1 1797 1874 -61.951 0.000 0.9161 0.6641 1 1797 1875 -62.017 0.000 0.9627 0.7305 1 1797 1878 -66.046 0.000 0.9863 0.8866 1 1797 1885 -74.016 0.000 0.9636 0.7139 1 1797 1887 -76.031 0.000 0.9842 0.8949 1 1797 1888 -78.046 0.000 0.9775 0.8430 1 1797 1890 -81.064 0.000 0.8965 0.7645 1 1797 1897 -86.014 0.000 0.9777 0.7820 1 1797 1904 -90.054 0.000 0.9710 0.7750 1 1797 1912 -100.032 0.000 0.9777 0.8194 1 1797 1915 -104.062 0.000 0.9750 0.8904 1 1797 1948 -128.062 0.000 0.9796 0.8382 1 1797 2112 -547.365 0.000 0.8653 0.6356 1 1797 2130 -757.562 0.000 0.8872 0.6264 1 1797 2145 -833.593 0.000 0.8921 0.5975 1 1806 1811 -3.995 0.000 0.8289 0.6510 1 1806 1819 -5.992 0.000 0.8183 0.6860 1 1806 1820 -6.029 0.000 0.9301 0.6911 1 1806 1833 -18.009 0.000 0.8595 0.6883 1 1811 1820 -2.034 0.000 0.8142 0.6173 1 1813 1814 -0.039 0.000 0.9863 0.8266 1 1813 1821 -2.012 0.000 0.9455 0.7419 1 1813 1831 -12.002 0.000 0.9872 0.7898 1 1813 1835 -16.027 0.000 0.9310 0.7564 1 1813 1836 -17.030 0.000 0.8424 0.6055 1 1813 1844 -26.015 0.000 0.9855 0.7925 1 1813 1861 -36.002 0.000 0.9860 0.7644 1 1813 1863 -40.032 0.000 0.9862 0.7925 1 1813 1865 -43.048 0.000 0.9218 0.7910 1 1813 1871 -48.034 0.000 0.9154 0.6973 1 1813 1874 -49.952 0.000 0.9110 0.6773 1 1813 1875 -50.018 0.000 0.9669 0.7693 1 1813 1878 -54.047 0.000 0.9876 0.8179 1 1813 1885 -62.017 0.000 0.9667 0.7248 1 1813 1887 -64.032 0.000 0.9874 0.7925 1 1813 1888 -66.047 0.000 0.9824 0.7925 1 1813 1890 -69.065 0.000 0.8819 0.6877 1 1813 1897 -74.015 0.000 0.9807 0.8098 1 1813 1904 -78.055 0.000 0.9735 0.8112 1 1813 1912 -88.033 0.000 0.9858 0.7898 1 1813 1915 -92.063 0.000 0.9754 0.8179 1 1813 1926 -102.051 0.000 0.9353 0.6845 1 1813 1948 -116.063 0.000 0.9892 0.8179 1 1813 2049 -245.105 0.000 0.7466 0.5924 1 1813 2130 -745.563 0.000 0.8969 0.5864 1 1814 1821 -1.973 0.000 0.9547 0.7880 1 1814 1831 -11.963 0.000 0.9849 0.8444 1 1814 1835 -15.988 0.000 0.9316 0.7624 1 1814 1836 -16.991 0.000 0.8549 0.6557 1 1814 1844 -25.976 0.000 0.9964 0.9142 1 1814 1861 -35.963 0.000 0.9837 0.8467 1 1814 1863 -39.993 0.000 0.9835 0.8737 1 1814 1865 -43.009 0.000 0.9172 0.8111 1 1814 1871 -47.995 0.000 0.9261 0.7532 1 1814 1874 -49.913 0.000 0.9305 0.7482 1 1814 1875 -49.979 0.000 0.9721 0.7947 1 1814 1878 -54.008 0.000 0.9954 0.9142 1 1814 1885 -61.978 0.000 0.9690 0.7399 1 1814 1887 -63.993 0.000 0.9882 0.8905 1 1814 1888 -66.008 0.000 0.9801 0.8458 1 1814 1890 -69.026 0.000 0.9046 0.7635 1 1814 1897 -73.976 0.000 0.9881 0.8530 1 1814 1904 -78.016 0.000 0.9827 0.8521 1 1814 1912 -87.994 0.000 0.9833 0.8444 1 1814 1915 -92.024 0.000 0.9829 0.9132 1 1814 1924 -96.061 0.000 0.8515 0.5152 1 1814 1926 -102.012 0.000 0.9345 0.6845 1 1814 1948 -116.024 0.000 0.9892 0.8737 1 1814 2049 -245.066 0.000 0.7507 0.5924 1 1814 2130 -745.524 0.000 0.8940 0.6282 1 1814 2156 -873.586 0.000 0.8942 0.5871 1 1815 1899 598.430 0.000 0.7479 0.4624 1 1819 1820 -0.037 0.000 0.8923 0.7662 1 1819 1833 -12.017 0.000 0.7707 0.6016 1 1820 1833 -11.980 0.000 0.8840 0.7545 1 1821 1831 -9.990 0.000 0.9320 0.6792 1 1821 1835 -14.015 0.000 0.9232 0.7606 1 1821 1836 -15.018 0.000 0.8749 0.7417 1 1821 1844 -24.003 0.000 0.9538 0.7880 1 1821 1861 -33.990 0.000 0.9323 0.6792 1 1821 1863 -38.020 0.000 0.9457 0.7662 1 1821 1865 -41.036 0.000 0.9172 0.7308 1 1821 1871 -46.022 0.000 0.9098 0.7253 1 1821 1874 -47.940 0.000 0.8971 0.6968 1 1821 1875 -48.006 0.000 0.9358 0.7296 1 1821 1878 -52.035 0.000 0.9577 0.7880 1 1821 1885 -60.005 0.000 0.9195 0.6764 1 1821 1887 -62.020 0.000 0.9468 0.7606 1 1821 1888 -64.035 0.000 0.9463 0.7146 1 1821 1890 -67.053 0.000 0.9023 0.7606 1 1821 1897 -72.003 0.000 0.9455 0.7694 1 1821 1899 -892.735 0.000 0.7985 0.4668 1 1821 1904 -76.043 0.000 0.9432 0.7824 1 1821 1912 -86.021 0.000 0.9309 0.6792 1 1821 1915 -90.051 0.000 0.9646 0.8122 1 1821 1924 -94.088 0.000 0.8364 0.5152 1 1821 1926 -100.039 0.000 0.9132 0.6792 1 1821 1948 -114.051 0.000 0.9506 0.7419 1 1821 2130 -743.551 0.000 0.8782 0.5857 1 1821 2141 -795.581 0.000 0.8763 0.5857 1 1821 2144 -809.601 0.000 0.8887 0.5857 1 1821 2145 -819.582 0.000 0.8729 0.6100 1 1821 2152 -843.583 0.000 0.8762 0.5857 1 1821 2153 -845.596 0.000 0.8816 0.5857 1 1821 2154 -847.611 0.000 0.8819 0.5857 1 1821 2156 -871.613 0.000 0.8857 0.6100 1 1830 1856 -23.999 0.000 0.8234 0.6530 1 1830 1858 -23.999 0.000 0.7764 0.5683 1 1830 1934 -100.028 0.000 0.8155 0.6728 1 1831 1835 -4.025 0.000 0.9173 0.6374 1 1831 1844 -14.013 0.000 0.9902 0.8997 1 1831 1861 -24.000 0.000 0.9980 0.9502 1 1831 1863 -28.030 0.000 0.9903 0.9129 1 1831 1865 -31.046 0.000 0.9042 0.6761 1 1831 1871 -36.032 0.000 0.9089 0.6973 1 1831 1874 -37.950 0.000 0.9158 0.6793 1 1831 1875 -38.016 0.000 0.9641 0.7518 1 1831 1878 -42.045 0.000 0.9860 0.8988 1 1831 1885 -50.015 0.000 0.9735 0.7248 1 1831 1887 -52.030 0.000 0.9898 0.8712 1 1831 1888 -54.045 0.000 0.9824 0.8023 1 1831 1890 -57.063 0.000 0.8572 0.5923 1 1831 1897 -62.013 0.000 0.9823 0.7936 1 1831 1904 -66.053 0.000 0.9739 0.7997 1 1831 1912 -76.031 0.000 0.9943 0.9319 1 1831 1915 -80.061 0.000 0.9654 0.8104 1 1831 1926 -90.049 0.000 0.9283 0.6845 1 1831 1948 -104.061 0.000 0.9858 0.8891 1 1831 2049 -233.103 0.000 0.7519 0.6405 1 1831 2107 -481.317 0.000 0.9570 0.7618 1 1831 2108 -495.333 0.000 0.8777 0.6270 1 1831 2132 -757.563 0.000 0.8943 0.5885 1 1831 2141 -785.591 0.000 0.8818 0.5829 1 1835 1836 -1.003 0.000 0.9332 0.7833 1 1835 1844 -9.988 0.000 0.9271 0.7624 1 1835 1861 -19.975 0.000 0.9182 0.6501 1 1835 1863 -24.005 0.000 0.9565 0.8185 1 1835 1865 -27.021 0.000 0.9863 0.8626 1 1835 1871 -32.007 0.000 0.8438 0.5956 1 1835 1874 -33.925 0.000 0.8525 0.6231 1 1835 1875 -33.991 0.000 0.9132 0.7624 1 1835 1878 -38.020 0.000 0.9361 0.7624 1 1835 1885 -45.990 0.000 0.8973 0.6374 1 1835 1887 -48.005 0.000 0.9492 0.8377 1 1835 1888 -50.020 0.000 0.9600 0.8185 1 1835 1890 -53.038 0.000 0.9148 0.7645 1 1835 1897 -57.988 0.000 0.9222 0.7624 1 1835 1904 -62.028 0.000 0.9109 0.7624 1 1835 1912 -72.006 0.000 0.9157 0.6374 1 1835 1915 -76.036 0.000 0.9638 0.8377 1 1835 1924 -80.073 0.000 0.7856 0.5181 1 1835 1948 -100.036 0.000 0.9243 0.7432 1 1835 2112 -519.339 0.000 0.8294 0.6107 1 1835 2130 -729.536 0.000 0.8517 0.6107 1 1836 1844 -8.985 0.000 0.8476 0.7068 1 1836 1863 -23.002 0.000 0.8738 0.6916 1 1836 1865 -26.018 0.000 0.9310 0.7084 1 1836 1871 -31.004 0.000 0.7848 0.5371 1 1836 1874 -32.922 0.000 0.7904 0.5371 1 1836 1875 -32.988 0.000 0.8355 0.6557 1 1836 1878 -37.017 0.000 0.8590 0.6557 1 1836 1887 -47.002 0.000 0.8665 0.7417 1 1836 1888 -49.017 0.000 0.8812 0.6916 1 1836 1890 -52.035 0.000 0.8993 0.7417 1 1836 1897 -56.985 0.000 0.8403 0.6557 1 1836 1904 -61.025 0.000 0.8325 0.6557 1 1836 1915 -75.033 0.000 0.9020 0.7417 1 1836 1948 -99.033 0.000 0.8385 0.6055 1 1836 2156 -856.595 0.000 0.8142 0.6092 1 1839 1869 -24.004 0.000 0.7165 0.5870 1 1840 2148 -41.055 0.000 0.7524 0.5131 1 1844 1861 -9.987 0.000 0.9899 0.8992 1 1844 1863 -14.017 0.000 0.9852 0.9127 1 1844 1865 -17.033 0.000 0.9120 0.8111 1 1844 1871 -22.019 0.000 0.9306 0.7532 1 1844 1874 -23.937 0.000 0.9358 0.7482 1 1844 1875 -24.003 0.000 0.9745 0.7935 1 1844 1878 -28.032 0.000 0.9976 0.9554 1 1844 1885 -36.002 0.000 0.9741 0.7399 1 1844 1887 -38.017 0.000 0.9907 0.9220 1 1844 1888 -40.032 0.000 0.9809 0.8458 1 1844 1890 -43.050 0.000 0.8891 0.7094 1 1844 1897 -48.000 0.000 0.9918 0.8530 1 1844 1904 -52.040 0.000 0.9869 0.8521 1 1844 1912 -62.018 0.000 0.9890 0.8868 1 1844 1915 -66.048 0.000 0.9824 0.9122 1 1844 1924 -70.085 0.000 0.8541 0.5152 1 1844 1926 -76.036 0.000 0.9402 0.6845 1 1844 1948 -90.048 0.000 0.9930 0.9209 1 1844 2049 -219.090 0.000 0.7492 0.5924 1 1844 2112 -509.351 0.000 0.8669 0.6597 1 1844 2130 -719.548 0.000 0.8915 0.6657 1 1856 1858 0.000 0.000 0.8216 0.5670 1 1856 1934 -76.029 0.000 0.8641 0.7588 1 1858 1934 -76.029 0.000 0.7294 0.5180 1 1861 1863 -4.030 0.000 0.9888 0.8923 1 1861 1865 -7.046 0.000 0.9036 0.6572 1 1861 1871 -12.032 0.000 0.9181 0.7101 1 1861 1874 -13.950 0.000 0.9198 0.6924 1 1861 1875 -14.016 0.000 0.9682 0.7795 1 1861 1878 -18.045 0.000 0.9857 0.8777 1 1861 1885 -26.015 0.000 0.9780 0.7804 1 1861 1887 -28.030 0.000 0.9924 0.9079 1 1861 1888 -30.045 0.000 0.9816 0.7996 1 1861 1897 -38.013 0.000 0.9825 0.7756 1 1861 1904 -42.053 0.000 0.9730 0.7623 1 1861 1912 -52.031 0.000 0.9972 0.9352 1 1861 1915 -56.061 0.000 0.9643 0.7741 1 1861 1926 -66.049 0.000 0.9298 0.6845 1 1861 1948 -80.061 0.000 0.9863 0.8891 1 1861 2049 -209.103 0.000 0.7501 0.6609 1 1861 2107 -457.317 0.000 0.9547 0.7618 1 1861 2108 -471.333 0.000 0.8739 0.6168 1 1861 2112 -499.364 0.000 0.8607 0.6251 1 1861 2145 -785.592 0.000 0.8823 0.5906 1 1861 2152 -809.593 0.000 0.8853 0.5862 1 1863 1865 -3.016 0.000 0.9493 0.8862 1 1863 1871 -8.002 0.000 0.8997 0.6973 1 1863 1874 -9.920 0.000 0.9056 0.6773 1 1863 1875 -9.986 0.000 0.9640 0.7814 1 1863 1878 -14.015 0.000 0.9863 0.9233 1 1863 1885 -21.985 0.000 0.9647 0.7399 1 1863 1887 -24.000 0.000 0.9954 0.9478 1 1863 1888 -26.015 0.000 0.9960 0.8947 1 1863 1890 -29.033 0.000 0.8912 0.6888 1 1863 1897 -33.983 0.000 0.9785 0.8098 1 1863 1904 -38.023 0.000 0.9681 0.8112 1 1863 1912 -48.001 0.000 0.9889 0.9120 1 1863 1915 -52.031 0.000 0.9831 0.9253 1 1863 1926 -62.019 0.000 0.9186 0.6845 1 1863 1948 -76.031 0.000 0.9829 0.9127 1 1863 2049 -205.073 0.000 0.7443 0.5924 1 1863 2107 -453.287 0.000 0.9478 0.7618 1 1863 2112 -495.334 0.000 0.8748 0.7013 1 1863 2130 -705.531 0.000 0.8881 0.6668 1 1863 2140 -755.544 0.000 0.8905 0.6307 1 1863 2141 -757.561 0.000 0.8946 0.6315 1 1863 2145 -781.562 0.000 0.8924 0.6221 1 1863 2146 -783.575 0.000 0.8939 0.6254 1 1863 2152 -805.563 0.000 0.8875 0.5950 1 1863 2153 -807.576 0.000 0.8943 0.6221 1 1863 2154 -809.591 0.000 0.8961 0.6221 1 1863 2156 -833.593 0.000 0.8936 0.6221 1 1865 1874 -6.904 0.000 0.8314 0.6297 1 1865 1875 -6.970 0.000 0.9031 0.7299 1 1865 1878 -10.999 0.000 0.9238 0.8111 1 1865 1885 -18.969 0.000 0.8819 0.6572 1 1865 1887 -20.984 0.000 0.9411 0.8865 1 1865 1888 -22.999 0.000 0.9539 0.8546 1 1865 1890 -26.017 0.000 0.9068 0.6841 1 1865 1897 -30.967 0.000 0.9132 0.7947 1 1865 1904 -35.007 0.000 0.8964 0.7682 1 1865 1912 -44.985 0.000 0.9035 0.6761 1 1865 1915 -49.015 0.000 0.9560 0.8755 1 1865 1948 -73.015 0.000 0.9164 0.8111 1 1865 2130 -702.515 0.000 0.8547 0.6544 1 1871 1874 -1.918 0.000 0.9213 0.7446 1 1871 1875 -1.984 0.000 0.9366 0.7590 1 1871 1878 -6.013 0.000 0.9290 0.7532 1 1871 1885 -13.983 0.000 0.9251 0.7169 1 1871 1887 -15.998 0.000 0.9200 0.7660 1 1871 1890 -21.031 0.000 0.8740 0.7145 1 1871 1897 -25.981 0.000 0.9351 0.7925 1 1871 1904 -30.021 0.000 0.9268 0.7532 1 1871 1912 -39.999 0.000 0.9258 0.7925 1 1871 1915 -44.029 0.000 0.9167 0.7532 1 1871 1924 -48.066 0.000 0.8703 0.5706 1 1871 1926 -54.017 0.000 0.9091 0.6845 1 1871 1948 -68.029 0.000 0.9269 0.6973 1 1874 1875 -0.066 0.000 0.9594 0.8360 1 1874 1878 -4.095 0.000 0.9346 0.7482 1 1874 1885 -12.065 0.000 0.9164 0.7251 1 1874 1887 -14.080 0.000 0.9236 0.7633 1 1874 1888 -16.095 0.000 0.9021 0.6736 1 1874 1890 -19.113 0.000 0.8589 0.6680 1 1874 1897 -24.063 0.000 0.9345 0.7960 1 1874 1904 -28.103 0.000 0.9611 0.8275 1 1874 1912 -38.081 0.000 0.9243 0.7251 1 1874 1915 -42.111 0.000 0.9186 0.7482 1 1874 1924 -46.148 0.000 0.8298 0.5706 1 1874 1926 -52.099 0.000 0.8824 0.6259 1 1874 1948 -66.111 0.000 0.9212 0.6773 1 1875 1878 -4.029 0.000 0.9742 0.8069 1 1875 1885 -11.999 0.000 0.9602 0.7804 1 1875 1887 -14.014 0.000 0.9732 0.8159 1 1875 1888 -16.029 0.000 0.9609 0.7382 1 1875 1890 -19.047 0.000 0.8910 0.7472 1 1875 1897 -23.997 0.000 0.9732 0.8526 1 1875 1899 -844.729 0.000 0.8084 0.4896 1 1875 1904 -28.037 0.000 0.9827 0.8563 1 1875 1912 -38.015 0.000 0.9713 0.8087 1 1875 1915 -42.045 0.000 0.9637 0.7935 1 1875 1924 -46.082 0.000 0.8575 0.5706 1 1875 1926 -52.033 0.000 0.9194 0.6757 1 1875 1948 -66.045 0.000 0.9709 0.7693 1 1875 2049 -195.087 0.000 0.7297 0.5924 1 1875 2107 -443.301 0.000 0.9375 0.6363 1 1875 2130 -695.545 0.000 0.8850 0.5576 1 1875 2143 -757.569 0.000 0.8942 0.5670 1 1875 2145 -771.576 0.000 0.8836 0.5670 1 1875 2148 -782.570 0.000 0.8702 0.5670 1 1875 2149 -783.581 0.000 0.8842 0.5670 1 1875 2152 -795.577 0.000 0.8904 0.5670 1 1875 2153 -797.590 0.000 0.8875 0.5670 1 1875 2158 -847.607 0.000 0.8837 0.5576 1 1878 1885 -7.970 0.000 0.9697 0.7399 1 1878 1887 -9.985 0.000 0.9912 0.9287 1 1878 1888 -12.000 0.000 0.9830 0.8458 1 1878 1890 -15.018 0.000 0.8977 0.7094 1 1878 1897 -19.968 0.000 0.9910 0.8567 1 1878 1904 -24.008 0.000 0.9857 0.8521 1 1878 1912 -33.986 0.000 0.9851 0.8777 1 1878 1915 -38.016 0.000 0.9865 0.9122 1 1878 1924 -42.053 0.000 0.8499 0.5152 1 1878 1926 -48.004 0.000 0.9368 0.6845 1 1878 1948 -62.016 0.000 0.9913 0.9132 1 1878 2049 -191.058 0.000 0.7463 0.6405 1 1878 2130 -691.516 0.000 0.8915 0.6468 1 1878 2132 -715.518 0.000 0.8867 0.5759 1 1878 2141 -743.546 0.000 0.8866 0.6116 1 1878 2144 -757.566 0.000 0.8961 0.6065 1 1878 2150 -781.567 0.000 0.8841 0.6116 1 1878 2152 -791.548 0.000 0.8889 0.6065 1 1885 1887 -2.015 0.000 0.9737 0.7821 1 1885 1888 -4.030 0.000 0.9598 0.7248 1 1885 1897 -11.998 0.000 0.9641 0.7653 1 1885 1904 -16.038 0.000 0.9562 0.7248 1 1885 1912 -26.016 0.000 0.9795 0.7804 1 1885 1915 -30.046 0.000 0.9527 0.7399 1 1885 1924 -34.083 0.000 0.8448 0.5378 1 1885 1926 -40.034 0.000 0.9212 0.6764 1 1885 1948 -54.046 0.000 0.9731 0.7399 1 1885 2049 -183.088 0.000 0.7432 0.5924 1 1887 1888 -2.015 0.000 0.9918 0.8834 1 1887 1890 -5.033 0.000 0.8910 0.7645 1 1887 1897 -9.983 0.000 0.9859 0.8350 1 1887 1904 -14.023 0.000 0.9750 0.8127 1 1887 1912 -24.001 0.000 0.9928 0.9079 1 1887 1915 -28.031 0.000 0.9824 0.9181 1 1887 1924 -32.068 0.000 0.8342 0.5090 1 1887 1948 -52.031 0.000 0.9850 0.8645 1 1887 2049 -181.073 0.000 0.7472 0.5924 1 1887 2112 -471.334 0.000 0.8661 0.6487 1 1887 2130 -681.531 0.000 0.8824 0.6264 1 1887 2141 -733.561 0.000 0.8878 0.5925 1 1887 2145 -757.562 0.000 0.8892 0.6157 1 1887 2146 -759.575 0.000 0.8854 0.5964 1 1887 2152 -781.563 0.000 0.8873 0.5988 1 1887 2153 -783.576 0.000 0.8902 0.6156 1 1887 2154 -785.591 0.000 0.8880 0.5931 1 1888 1890 -3.018 0.000 0.8970 0.6888 1 1888 1897 -7.968 0.000 0.9737 0.7816 1 1888 1904 -12.008 0.000 0.9653 0.7832 1 1888 1912 -21.986 0.000 0.9789 0.7857 1 1888 1915 -26.016 0.000 0.9837 0.8759 1 1888 1926 -36.004 0.000 0.9167 0.6292 1 1888 1948 -50.016 0.000 0.9795 0.8458 1 1888 2049 -179.058 0.000 0.7390 0.5924 1 1888 2107 -427.272 0.000 0.9435 0.6986 1 1888 2112 -469.319 0.000 0.8665 0.6412 1 1888 2130 -679.516 0.000 0.8859 0.6249 1 1890 1897 -4.950 0.000 0.8997 0.7984 1 1890 1904 -8.990 0.000 0.8922 0.7635 1 1890 1912 -18.968 0.000 0.8569 0.5923 1 1890 1915 -22.998 0.000 0.9406 0.8185 1 1890 1924 -27.035 0.000 0.7934 0.5152 1 1890 1948 -46.998 0.000 0.8744 0.6337 1 1890 2130 -676.498 0.000 0.8289 0.5859 1 1890 2140 -726.511 0.000 0.8280 0.5784 1 1890 2141 -728.528 0.000 0.8313 0.6325 1 1890 2144 -742.548 0.000 0.8415 0.5859 1 1890 2146 -754.542 0.000 0.8411 0.5784 1 1890 2153 -778.543 0.000 0.8415 0.6325 1 1890 2154 -780.558 0.000 0.8403 0.5859 1 1890 2156 -804.560 0.000 0.8354 0.5859 1 1897 1899 -820.732 0.000 0.7988 0.5427 1 1897 1904 -4.040 0.000 0.9805 0.8557 1 1897 1912 -14.018 0.000 0.9835 0.8039 1 1897 1915 -18.048 0.000 0.9741 0.8530 1 1897 1924 -22.085 0.000 0.8490 0.5706 1 1897 1926 -28.036 0.000 0.9284 0.6845 1 1897 1948 -42.048 0.000 0.9827 0.8098 1 1897 2049 -171.090 0.000 0.7460 0.5924 1 1897 2112 -461.351 0.000 0.8594 0.5573 1 1897 2130 -671.548 0.000 0.8852 0.5647 1 1897 2143 -733.572 0.000 0.8878 0.5342 1 1897 2148 -758.573 0.000 0.8606 0.5342 1 1897 2149 -759.584 0.000 0.8659 0.5342 1 1897 2152 -771.580 0.000 0.8866 0.5342 1 1897 2153 -773.593 0.000 0.8797 0.5342 1 1897 2156 -799.610 0.000 0.8846 0.5273 1 1898 1899 -0.994 0.000 0.7862 0.5948 1 1898 1927 -58.040 0.000 0.9326 0.7784 1 1899 1919 -40.014 0.000 0.7939 0.5943 1 1899 1927 -57.046 0.000 0.7920 0.6271 1 1899 2143 87.160 0.000 0.8785 0.4896 1 1899 2145 73.153 0.000 0.8655 0.4831 1 1899 2148 62.159 0.000 0.8657 0.4896 1 1899 2149 61.148 0.000 0.8780 0.4896 1 1899 2152 49.152 0.000 0.8731 0.5107 1 1899 2153 47.139 0.000 0.8772 0.4896 1 1899 2156 21.122 0.000 0.8775 0.5138 1 1904 1912 -9.978 0.000 0.9746 0.7997 1 1904 1915 -14.008 0.000 0.9714 0.8521 1 1904 1924 -18.045 0.000 0.8421 0.5152 1 1904 1926 -23.996 0.000 0.9339 0.6845 1 1904 1948 -38.008 0.000 0.9814 0.8112 1 1904 2049 -167.050 0.000 0.7328 0.5924 1 1904 2112 -457.311 0.000 0.8297 0.5198 1 1904 2130 -667.508 0.000 0.8661 0.5572 1 1907 2026 -130.064 0.000 0.7008 0.4946 1 1909 2072 1440.411 0.000 0.8775 0.7293 1 1909 2073 1439.410 0.000 0.7882 0.6755 1 1912 1915 -4.030 0.000 0.9653 0.8104 1 1912 1924 -8.067 0.000 0.8382 0.5378 1 1912 1926 -14.018 0.000 0.9294 0.6845 1 1912 1948 -28.030 0.000 0.9860 0.8869 1 1912 2049 -157.072 0.000 0.7487 0.5924 1 1912 2107 -405.286 0.000 0.9498 0.7568 1 1912 2112 -447.333 0.000 0.8524 0.5934 1 1912 2113 -457.315 0.000 0.8486 0.6021 1 1912 2152 -757.562 0.000 0.8815 0.5853 1 1915 1924 -4.037 0.000 0.8392 0.5152 1 1915 1926 -9.988 0.000 0.9281 0.6845 1 1915 1948 -24.000 0.000 0.9818 0.8805 1 1915 2049 -153.042 0.000 0.7256 0.5924 1 1915 2112 -443.303 0.000 0.8489 0.6346 1 1915 2130 -653.500 0.000 0.8888 0.6833 1 1915 2141 -705.530 0.000 0.8866 0.6527 1 1915 2143 -715.524 0.000 0.8917 0.6357 1 1915 2144 -719.550 0.000 0.8964 0.6527 1 1915 2145 -729.531 0.000 0.8813 0.6554 1 1915 2153 -755.545 0.000 0.8926 0.6554 1 1915 2154 -757.560 0.000 0.8937 0.6527 1 1915 2156 -781.562 0.000 0.8921 0.6527 1 1919 1920 -1.006 0.000 0.7850 0.5826 1 1919 1927 -17.032 0.000 0.7712 0.5651 1 1920 1927 -16.026 0.000 0.7729 0.5528 1 1924 2141 -701.493 0.000 0.8397 0.4774 1 1924 2143 -711.487 0.000 0.8728 0.5110 1 1924 2145 -725.494 0.000 0.8490 0.5110 1 1924 2152 -749.495 0.000 0.8670 0.5110 1 1924 2153 -751.508 0.000 0.8545 0.5110 1 1926 1948 -14.012 0.000 0.9496 0.6845 1 1948 2049 -129.042 0.000 0.7491 0.5924 1 1948 2112 -419.303 0.000 0.8647 0.6542 1 1948 2130 -629.500 0.000 0.8917 0.6542 1 1948 2145 -705.531 0.000 0.8803 0.6153 1 2049 2109 -276.246 0.000 0.8262 0.6211 1 2049 2113 -300.243 0.000 0.7631 0.5832 1 2072 2073 -1.001 0.000 0.8649 0.6805 1 2072 2074 -1.997 0.000 0.7616 0.6246 1 2073 2074 -0.996 0.000 0.8067 0.6867 1 2108 2109 -14.016 0.000 0.9650 0.7069 1 2108 2112 -28.031 0.000 0.9654 0.7459 1 2108 2145 -314.259 0.000 0.9196 0.6689 1 2109 2112 -14.015 0.000 0.9631 0.7305 1 2109 2113 -23.997 0.000 0.9227 0.5832 1 2109 2130 -224.212 0.000 0.9308 0.6427 1 2112 2130 -210.197 0.000 0.9453 0.7503 1 2112 2136 -248.224 0.000 0.8982 0.5777 1 2112 2140 -260.210 0.000 0.9263 0.6626 1 2112 2141 -262.227 0.000 0.9371 0.6626 1 2112 2143 -272.221 0.000 0.9171 0.5730 1 2112 2144 -276.247 0.000 0.9176 0.5937 1 2112 2145 -286.228 0.000 0.9371 0.7036 1 2112 2146 -288.241 0.000 0.9151 0.6293 1 2112 2152 -310.229 0.000 0.9360 0.7233 1 2112 2153 -312.242 0.000 0.9098 0.5937 1 2112 2154 -314.257 0.000 0.9096 0.5479 1 2112 2155 -336.240 0.000 0.9044 0.5730 1 2112 2156 -338.259 0.000 0.9084 0.5479 1 2112 2158 -362.259 0.000 0.9115 0.5730 1 2113 2145 -276.246 0.000 0.9019 0.5851 1 2113 2152 -300.247 0.000 0.9059 0.5851 1 2130 2132 -24.002 0.000 0.9657 0.6692 1 2130 2136 -38.027 0.000 0.9709 0.7196 1 2130 2140 -50.013 0.000 0.9666 0.7124 1 2130 2141 -52.030 0.000 0.9801 0.7749 1 2130 2143 -62.024 0.000 0.9700 0.6869 1 2130 2144 -66.050 0.000 0.9800 0.7354 1 2130 2145 -76.031 0.000 0.9766 0.7749 1 2130 2146 -78.044 0.000 0.9619 0.6728 1 2130 2150 -90.051 0.000 0.9638 0.6869 1 2130 2152 -100.032 0.000 0.9793 0.7679 1 2130 2153 -102.045 0.000 0.9660 0.7354 1 2130 2154 -104.060 0.000 0.9640 0.6939 1 2130 2156 -128.062 0.000 0.9698 0.6939 1 2130 2158 -152.062 0.000 0.9653 0.6869 1 2132 2133 -1.003 0.000 0.9594 0.7510 1 2132 2136 -14.025 0.000 0.9568 0.6661 1 2132 2140 -26.011 0.000 0.9623 0.6113 1 2132 2141 -28.028 0.000 0.9783 0.7482 1 2132 2144 -42.048 0.000 0.9739 0.7327 1 2132 2145 -52.029 0.000 0.9786 0.6998 1 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-66.038 2143 2158 2 0.9733 -90.038 2130 2144 2 0.98 -66.050 2136 2144 2 0.9743 -28.023 2140 2144 2 0.9748 -16.037 2141 2144 2 0.9841 -14.020 2144 2145 2 0.9795 -9.981 2144 2146 2 0.9806 -11.994 2144 2150 2 0.9783 -24.001 2144 2153 2 0.984 -35.995 2144 2154 2 0.9823 -38.010 2144 2156 2 0.9853 -62.012 2136 2150 2 0.9599 -52.024 2150 2156 2 0.9698 -38.011 2130 2156 2 0.9698 -128.062 2141 2156 2 0.9869 -76.032 2145 2156 2 0.9863 -52.031 2146 2156 2 0.9836 -50.018 2152 2156 2 0.9876 -28.030 2153 2156 2 0.987 -26.017 2154 2156 2 0.9903 -24.002 2156 2158 2 0.9866 -24.000 2140 2154 2 0.9748 -54.047 2141 2154 2 0.9959 -52.030 2145 2154 2 0.9905 -28.029 2146 2154 2 0.9919 -26.016 2152 2154 2 0.9763 -4.028 2153 2154 2 0.991 -2.015 2154 2158 2 0.9849 -48.002 2130 2132 2 0.9657 -24.002 2130 2136 2 0.9709 -38.027 2130 2140 2 0.9666 -50.013 2130 2141 2 0.9801 -52.030 2130 2152 2 0.9793 -100.032 2132 2133 2 0.9594 -1.003 2133 2140 2 0.9772 -25.008 2133 2141 2 0.9805 -27.025 2133 2146 2 0.9812 -53.039 2132 2152 2 0.9758 -76.030 2140 2152 2 0.9739 -50.019 2141 2152 2 0.9836 -48.002 2145 2152 2 0.9923 -24.001 2152 2153 2 0.9832 -2.013 2152 2158 2 0.9822 -52.030 2145 2158 2 0.9823 -76.031 2146 2158 2 0.9717 -74.018 2153 2158 2 0.9771 -50.017 2155 2158 2 0.9727 -26.019 2140 2141 2 0.9899 -2.017 2141 2145 2 0.9924 -24.001 2141 2146 2 0.9918 -26.014 2141 2153 2 0.9878 -50.015 2132 2145 2 0.9786 -52.029 2140 2145 2 0.9841 -26.018 2145 2146 2 0.9865 -2.013 2145 2153 2 0.9906 -26.014 2140 2153 2 0.9818 -52.032 2146 2153 2 0.9886 -24.001 2140 2146 2 0.9855 -28.031 1909 2072 3 0.8775 1440.411 2072 2073 3 0.8649 -1.001 2072 2074 3 0.7616 -1.997 1909 2073 3 0.7882 1439.410 2073 2074 3 0.8067 -0.996 1192 1313 4 0.9404 -40.031 1260 1313 4 0.9518 -14.015 1313 1319 4 0.9062 -2.016 1313 1371 4 0.8277 -16.033 2049 2113 4 0.7631 -300.243 2109 2113 4 0.9227 -23.997 1260 2049 4 0.8651 -483.333 1371 2049 4 0.7864 -453.285 2049 2109 4 0.8262 -276.246 1192 1260 4 0.9354 -26.016 1227 1265 4 0.934 -14.016 1265 1319 4 0.8738 -14.015 1265 1371 4 0.8205 -28.032 1319 1370 4 0.8765 -13.979 1723 1839 4 0.7446 -76.027 1839 1869 4 0.7165 -24.004 1191 1227 4 0.7127 -14.016 1227 1319 4 0.8107 -28.031 1227 1371 4 0.7654 -42.048 1227 1723 4 0.7408 -196.182 1138 1191 4 0.7054 -14.015 1319 1371 4 0.855 -14.017 1260 1319 4 0.891 -16.031 2108 2109 4 0.965 -14.016 2109 2112 4 0.9631 -14.015 2108 2112 4 0.9654 -28.031 1753 1948 5 0.9926 -159.056 1795 1948 5 0.9881 -130.078 1813 1948 5 0.9892 -116.063 1814 1948 5 0.9892 -116.024 1831 1948 5 0.9858 -104.061 1844 1948 5 0.993 -90.048 1861 1948 5 0.9863 -80.061 1878 1948 5 0.9913 -62.016 1912 1948 5 0.986 -28.030 1753 1782 5 0.9885 -17.017 1782 1904 5 0.9751 -104.031 1795 1887 5 0.9922 -78.047 1813 1887 5 0.9874 -64.032 1814 1887 5 0.9882 -63.993 1831 1887 5 0.9898 -52.030 1844 1887 5 0.9907 -38.017 1861 1887 5 0.9924 -28.030 1863 1887 5 0.9954 -24.000 1878 1887 5 0.9912 -9.985 1887 1888 5 0.9918 -2.015 1887 1912 5 0.9928 -24.001 1795 1863 5 0.9925 -54.047 1813 1863 5 0.9862 -40.032 1831 1863 5 0.9903 -28.030 1861 1863 5 0.9888 -4.030 1863 1878 5 0.9863 -14.015 1863 1888 5 0.996 -26.015 1863 1912 5 0.9889 -48.001 1753 1861 5 0.9885 -78.995 1795 1861 5 0.9941 -50.017 1813 1861 5 0.986 -36.002 1831 1861 5 0.998 -24.000 1844 1861 5 0.9899 -9.987 1861 1912 5 0.9972 -52.031 1753 1912 5 0.9877 -131.026 1795 1912 5 0.9914 -102.048 1813 1912 5 0.9858 -88.033 1831 1912 5 0.9943 -76.031 1795 1813 5 0.9893 -14.015 1813 1814 5 0.9863 -0.039 1813 1831 5 0.9872 -12.002 1813 1878 5 0.9876 -54.047 1878 1915 5 0.9865 -38.016 1888 1915 5 0.9837 -26.016 1875 1904 5 0.9827 -28.037 1753 1814 5 0.9913 -43.032 1753 1831 5 0.9885 -54.995 1753 1844 5 0.996 -69.008 1753 1878 5 0.9925 -97.040 1753 1897 5 0.9885 -117.008 1797 1814 5 0.9872 -12.038 1797 1844 5 0.9892 -38.014 1797 1878 5 0.9863 -66.046 1795 1831 5 0.9952 -26.017 1831 1844 5 0.9902 -14.013 1814 1897 5 0.9881 -73.976 1844 1897 5 0.9918 -48.000 1878 1897 5 0.991 -19.968 1795 1844 5 0.9914 -40.030 1814 1844 5 0.9964 -25.976 1844 1878 5 0.9976 -28.032 1795 1814 5 0.9881 -14.054 1795 1878 5 0.9889 -68.062 1814 1878 5 0.9954 -54.008 196 204 6 0.8948 -2.016 204 442 6 0.7247 -47.001 786 1046 7 0.8416 -74.019 959 1012 8 0.7167 -15.995 865 965 8 0.7373 -32.026 965 1012 8 0.7283 -14.015 965 1026 8 0.7404 -18.011 799 865 8 0.7736 -15.996 656 729 8 0.767 -15.995 729 799 8 0.7132 -15.994 656 739 8 0.7864 -18.011 858 1158 8 0.8697 -84.021 799 858 8 0.7549 -14.016 264 268 9 0.8174 -0.112 763 840 10 0.7408 -18.011 840 902 10 0.7021 -17.026 1374 1776 11 0.8097 -176.104 1430 1776 11 0.8133 -158.094 1742 1776 11 0.9271 -18.010 1776 1781 11 0.8022 -3.997 1776 1790 11 0.912 -14.016 1776 1796 11 0.9434 -18.010 1776 1806 11 0.9426 -25.998 1776 1819 11 0.8806 -31.990 1776 1820 11 0.9513 -32.027 1776 1833 11 0.8709 -44.007 1374 1477 11 0.8907 -36.020 1430 1477 11 0.9092 -18.010 1477 1819 11 0.887 -172.074 1714 1751 11 0.8097 -18.011 1751 1781 11 0.7051 -18.012 1751 1796 11 0.7765 -32.025 1751 1806 11 0.76 -40.013 1751 1811 11 0.8422 -44.008 1751 1820 11 0.7978 -46.042 1374 1430 11 0.9374 -18.010 1374 1742 11 0.7629 -158.094 1374 1781 11 0.833 -180.101 1374 1790 11 0.7452 -190.120 1374 1819 11 0.9042 -208.094 1381 1430 11 0.9202 -14.015 1742 1833 11 0.8085 -62.017 1781 1833 11 0.7171 -40.010 1790 1833 11 0.7937 -29.991 1796 1833 11 0.9414 -25.997 1806 1833 11 0.8595 -18.009 1820 1833 11 0.884 -11.980 1430 1790 11 0.7544 -172.110 1742 1790 11 0.9049 -32.026 1781 1790 11 0.8073 -10.019 1790 1796 11 0.8578 -3.994 1790 1806 11 0.888 -11.982 1790 1819 11 0.8097 -17.974 1790 1820 11 0.9013 -18.011 1430 1819 11 0.8997 -190.084 1742 1819 11 0.8333 -50.000 1781 1819 11 0.8572 -27.993 1796 1819 11 0.8488 -13.980 1806 1819 11 0.8183 -5.992 1819 1820 11 0.8923 -0.037 1430 1742 11 0.7686 -140.084 1742 1781 11 0.8115 -22.007 1742 1796 11 0.8802 -36.020 1742 1806 11 0.8953 -44.008 1742 1820 11 0.9114 -50.037 1781 1806 11 0.7448 -22.001 1796 1806 11 0.9346 -7.988 1806 1811 11 0.8289 -3.995 1806 1820 11 0.9301 -6.029 1781 1796 11 0.7788 -14.013 1781 1820 11 0.8437 -28.030 1796 1811 11 0.8303 -11.983 1796 1820 11 0.9396 -14.017 1811 1820 11 0.8142 -2.034 571 618 12 0.9864 -14.016 618 696 12 0.9549 -17.026 618 809 12 0.9299 -44.026 618 823 12 0.7356 -47.038 618 882 12 0.8431 -61.053 618 1022 12 0.7258 -105.079 882 1616 12 0.735 -250.141 978 1616 12 0.746 -220.130 1424 1616 12 0.8513 -88.052 1506 1616 12 0.7909 -60.022 571 696 12 0.9519 -31.042 696 809 12 0.8727 -27.000 696 823 12 0.7169 -30.012 696 882 12 0.9314 -44.027 696 1022 12 0.8302 -88.053 882 1424 12 0.7756 -162.089 978 1424 12 0.796 -132.078 1022 1424 12 0.8272 -118.063 1424 1506 12 0.879 -28.030 809 978 12 0.701 -47.038 823 978 12 0.8541 -44.026 882 978 12 0.7363 -30.011 978 1022 12 0.8522 -14.015 978 1506 12 0.743 -160.108 571 882 12 0.8428 -75.069 809 882 12 0.934 -17.027 823 882 12 0.8981 -14.015 882 1022 12 0.886 -44.026 882 1506 12 0.7469 -190.119 571 809 12 0.9055 -58.042 809 823 12 0.8389 -3.012 809 1022 12 0.7579 -61.053 571 1022 12 0.7324 -119.095 823 1022 12 0.7441 -58.041 1022 1506 12 0.8379 -146.093 1407 1484 13 0.789 -28.031 1448 1484 13 0.8994 -14.015 1361 1407 13 0.7702 -15.995 1361 1702 13 0.7777 -146.022 1361 1736 13 0.7043 -160.037 1361 2026 13 0.7524 -422.185 1407 1448 13 0.8216 -14.016 1448 1487 13 0.8097 -15.995 1448 1736 13 0.7969 -130.026 1407 1736 13 0.7852 -144.042 1702 1736 13 0.7251 -14.015 1407 1487 13 0.7819 -30.011 1453 1487 13 0.7532 -14.016 1068 1702 13 0.7124 -231.028 1300 1702 13 0.7262 -162.053 1407 1702 13 0.7169 -130.027 1394 1407 13 0.779 -3.994 1068 1907 13 0.7014 -377.127 1907 2026 13 0.7008 -130.064 1068 2026 13 0.7255 -507.191 1407 1417 13 0.7121 -2.016 1407 1453 13 0.8308 -15.995 1407 2026 13 0.7018 -406.190 1417 1453 13 0.7114 -13.979 783 851 14 0.7269 -15.995 1525 1559 15 0.7185 -14.016 1559 1586 15 0.7017 -14.015 924 968 16 0.7249 -14.016 238 376 17 0.8716 -28.031 243 376 17 0.7135 -27.047 299 376 17 0.8367 -14.015 376 437 17 0.8014 -11.005 376 527 17 0.869 -28.031 376 647 17 0.7096 -57.010 376 833 17 0.7043 -99.020 376 898 17 0.765 -117.031 238 437 17 0.7414 -39.036 284 437 17 0.8429 -28.032 299 437 17 0.7788 -25.020 437 511 17 0.8049 -15.010 437 527 17 0.7236 -17.026 437 647 17 0.8381 -46.005 437 833 17 0.8445 -88.015 437 898 17 0.7387 -106.026 238 243 17 0.8263 -0.984 243 303 17 0.7601 -14.015 243 527 17 0.7823 -55.078 238 647 17 0.7248 -85.041 284 647 17 0.939 -74.037 511 647 17 0.7091 -30.995 647 833 17 0.8562 -42.010 647 898 17 0.7503 -60.021 238 284 17 0.747 -11.004 284 299 17 0.7047 -3.012 284 833 17 0.8204 -116.047 284 898 17 0.7233 -134.058 299 511 17 0.703 -40.030 511 833 17 0.724 -73.005 833 898 17 0.7696 -18.011 299 643 17 0.8246 -70.078 898 1439 17 0.7338 -164.241 238 299 17 0.8397 -14.016 299 527 17 0.7338 -42.046 299 898 17 0.7472 -131.046 238 527 17 0.9552 -56.062 238 898 17 0.7285 -145.062 527 898 17 0.7021 -89.000 772 849 18 0.7172 -18.011 689 849 18 0.7322 -36.022 849 909 18 0.7683 -17.026 1836 1890 19 0.8993 -52.035 1835 1836 19 0.9332 -1.003 1835 1865 19 0.9863 -27.021 1836 1865 19 0.931 -26.018 1634 1668 20 0.8409 -14.018 918 962 22 0.908 -28.032 962 1001 22 0.7678 -23.998 962 1004 22 0.7958 -26.014 962 1043 22 0.7728 -47.998 918 955 22 0.9038 -24.000 955 1001 22 0.8636 -28.030 955 1254 22 0.719 330.128 920 1254 22 0.7027 308.128 1001 1004 22 0.7872 -2.016 1004 1043 22 0.7762 -21.984 1001 1254 22 0.7518 358.158 1181 1254 22 0.9729 -28.032 1001 1043 22 0.8246 -24.000 1001 1181 22 0.7351 386.190 46 53 23 0.755 -2.016 46 119 23 0.8364 -18.011 237 364 23 0.7661 -25.021 237 450 23 0.8354 -42.047 237 588 23 0.7517 -70.078 53 367 23 0.8564 -66.083 275 367 23 0.7223 -17.026 359 367 23 0.7981 -2.015 367 450 23 0.7718 -15.995 367 588 23 0.7998 -44.026 275 359 23 0.8267 -15.011 275 588 23 0.8383 -61.052 359 450 23 0.7798 -18.010 364 450 23 0.703 -17.026 450 588 23 0.8208 -28.031 2 359 23 0.7227 -78.084 359 588 23 0.8162 -46.041 1830 1858 24 0.7764 -23.999 1856 1858 24 0.8216 0.000 1858 1934 24 0.7294 -76.029 1830 1856 24 0.8234 -23.999 1830 1934 24 0.8155 -100.028 1856 1934 24 0.8641 -76.029 872 876 25 0.7192 -1.004 872 973 25 0.824 -32.027 973 1021 25 0.8228 -14.015 75 135 26 0.8567 -14.016 1601 1631 30 0.71 -14.016 1919 1920 31 0.785 -1.006 1919 1927 31 0.7712 -17.032 1898 1927 31 0.9326 -58.040 1920 1927 31 0.7729 -16.026 985 1206 32 0.8637 -59.037 598 720 33 0.7237 -27.996 1840 2148 35 0.7524 -41.055 1899 2148 35 0.8657 62.159 2148 2149 35 0.9471 -1.011 1899 2149 35 0.878 61.148 1339 1387 36 0.8399 -14.016 1744 1981 38 0.7657 307.235 1679 1716 39 0.8132 -14.016 671 801 40 0.8185 -30.011 748 1013 43 0.7101 -74.036 1242 1337 44 0.7941 -30.010 1337 1386 44 0.8861 -14.016 650 651 45 0.8706 -0.036 246 389 46 0.9289 -28.032 1609 1640 47 0.8114 -15.995 1234 1275 51 0.8143 -14.016 1234 1295 51 0.7594 -18.010 1630 1632 52 0.7082 -0.993 541 593 53 0.9556 -14.016 nf_output/networking/network_singletons.graphml0000644000000000000000000073351314572074605021326 0ustar rootroot 1596.19 11.42 11.42 0 2 1580.17 10.85 10.85 0 35 746.568 9.7 9.7 0 5 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 1542.14 8.92 8.92 0 2 538.35 9.46 9.46 0 4 367.248 7.15 7.15 0 18 424.364 10.27 10.27 0 12 1558.18 10.88 10.88 0 2 374.138 6.9 6.9 0 8 732.553 10.18 10.18 0 5 Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 666.293 6.33 6.33 0 20 1592.16 9.98 9.98 0 2 1267.92 9.07 9.07 0 4 340.393 10.61 10.61 0 45 423.191 8.97 8.97 0 16 772.583 10.12 10.12 0 5 Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 840.521 6.67 6.67 0 22 438.191 8.28 8.28 0 25 536.228 7.46 7.46 0 13 698.448 5.54 5.54 0 11 756.553 12.53 12.53 0 24 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 544.349 5.22 5.22 0 11 746.607 10.98 10.98 0 5 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 1570.18 11.83 11.83 0 2 652.275 5.83 5.83 0 20 460.255 3.03 3.03 0 1 546.249 8.16 8.16 0 44 482.324 8.79 8.79 0 4 682.25 5.97 5.97 0 13 445.12 14.72 14.72 0 7 451.222 7.79 7.79 0 13 256.263 11.19 11.19 0 46 Spectral Match to Palmitamide from NIST14 CCCCCCCCCCCCCCCC(=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids 595.257 8.59 8.59 0 15 383.243 7.3 7.3 0 10 558.364 5.1 5.1 0 11 254.211 8.45 8.45 0 23 644.494 9.96 9.96 0 12 230.175 7.79 7.79 0 23 487.095 7.14 7.14 0 32 400.269 8.19 8.19 0 10 1530.16 10.81 10.81 0 2 792.553 7.15 7.15 0 4 436.175 8.04 8.04 0 8 265.252 10.89 10.89 0 17 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 nan nan nan nan nan nan nan nan 340.357 9.6 9.6 0 45 279.232 9.02 9.02 0 23 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] CCCCCCCCC1OC1C(O)CCCCCCC(O)=O InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21) Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Octadecanoids Other Octadecanoids Fatty acids 609.273 8.84 8.84 0 15 393.153 6.33 6.33 0 25 836.489 7.4 7.4 0 22 1538.1 12.65 12.65 0 35 838.631 10.66 10.66 0 5 703.575 8.58 8.58 0 5 294.243 8.19 8.19 0 6 263.237 9.63 9.63 0 23 532.338 8.85 8.85 0 36 200.164 7.81 7.81 0 23 440.171 6.14 6.14 0 8 1698.36 12.92 12.92 0 31 814.489 10.15 10.15 0 22 302.196 1.9 1.9 0 1 748.485 5.13 5.13 0 11 Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl- CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC 1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides 282.279 11.68 11.68 0 17 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 CCCCCCCC/C=C\\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids 1054.3 12.34 12.34 0 3 696.265 6.34 6.34 0 13 991.673 8.62 8.62 0 4 1948.56 13.74 13.74 0 52 742.456 6.19 6.19 0 11 472.175 8.62 8.62 0 8 734.569 10.45 10.45 0 5 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 245.226 9.88 9.88 0 6 390.134 6.41 6.41 0 8 1554.16 10.87 10.87 0 2 1641.31 11.86 11.86 0 35 496.34 9.18 9.18 0 4 520.197 6.5 6.5 0 13 538.388 10.08 10.08 0 4 402.285 7.46 7.46 0 18 1579.16 10.89 10.89 0 35 254.248 10.35 10.35 0 17 856.581 11.13 11.13 0 24 815.633 13.12 13.12 0 19 424.176 6.99 6.99 0 25 810.6 10.22 10.22 0 5 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 563.551 11.4 11.4 0 17 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 nan nan nan nan nan nan nan nan 356.067 3.94 3.94 0 33 1516.13 10.83 10.83 0 2 339.289 10.92 10.92 0 17 Spectral Match to Monoelaidin from NIST14 CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+ Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids 584.472 11.28 11.28 0 12 686.433 8.72 8.72 0 39 212.164 7.71 7.71 0 23 280.263 9.5 9.5 0 23 468.309 8.05 8.05 0 4 221.117 7.01 7.01 0 26 834.601 9.15 9.15 0 5 PC(18:0/22:6); [M+H]+ C48H85N1O8P1 nan nan nan nan nan nan nan nan 293.284 12.41 12.41 0 17 278.248 8.88 8.88 0 23 1056.3 11.62 11.62 0 3 796.586 11.19 11.19 0 5 PC(17:0/20:4); [M+H]+ C45H83N1O8P1 nan nan nan nan nan nan nan nan 576.374 4.24 4.24 0 11 422.16 7.13 7.13 0 8 636.281 6.07 6.07 0 30 420.18 11.35 11.35 0 8 730.474 5.51 5.51 0 11 1568.16 10.61 10.61 0 2 692.522 10.46 10.46 0 4 319.284 10.14 10.14 0 12 812.489 7.12 7.12 0 22 436.175 6.96 6.96 0 43 522.355 8.57 8.57 0 4 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 554.239 7.19 7.19 0 13 346.223 1.96 1.96 0 1 430.244 3.26 3.26 0 1 333.3 10.49 10.49 0 12 1291.92 9.18 9.18 0 4 824.623 11.23 11.23 0 5 338.342 13.64 13.64 0 17 Spectral Match to 13-Docosenamide, (Z)- from NIST14 CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids 1517.14 11.41 11.41 0 2 300.217 2.46 2.46 0 1 1544.16 11.07 11.07 0 2 365.232 6.8 6.8 0 10 958.413 7.81 7.81 0 13 623.288 9.33 9.33 0 15 349.237 7.04 7.04 0 18 312.362 11.16 11.16 0 53 235.133 5.95 5.95 0 26 1786.41 13.18 13.18 0 38 763.598 12.4 12.4 0 19 1618.17 9.32 9.32 0 2 760.465 5.24 5.24 0 11 1253.9 8.64 8.64 0 4 748.448 4.54 4.54 0 11 1582.18 10.51 10.51 0 2 316.212 2.25 2.25 0 1 371.101 14.11 14.11 0 7 CAMPTOTHECIN CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O "InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3" nan nan nan Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids 358.144 7.59 7.59 0 8 762.595 10.92 10.92 0 19 PC(16:0/18:0); [M+H]+ C42H85N1O8P1 nan nan nan nan nan nan nan nan 506.361 8.35 8.35 0 22 812.615 6.39 6.39 0 5 PC(18:0/20:3); [M+H]+ C46H87N1O8P1 nan nan nan nan nan nan nan nan 639.423 8.86 8.86 0 47 385.259 6.62 6.62 0 18 416.228 2.59 2.59 0 1 1594.18 10.85 10.85 0 2 650.297 6.53 6.53 0 30 820.583 10.32 10.32 0 5 272.186 2.79 2.79 0 1 780.552 13.7 13.7 0 24 580.254 7.84 7.84 0 13 377.326 10.53 10.53 0 12 438.379 10.67 10.67 0 12 394.353 10.53 10.53 0 12 388.154 9.57 9.57 0 8 720.592 10.78 10.78 0 5 409.175 7.68 7.68 0 16 1281.93 9.2 9.2 0 4 296.258 8.21 8.21 0 23 310.31 12.47 12.47 0 17 786.6 9.33 9.33 0 5 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 360.227 2.14 2.14 0 1 655.418 8.08 8.08 0 47 568.457 9.19 9.19 0 1 261.012 3.07 3.07 0 9 510.356 9.49 9.49 0 4 Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 1640.32 12.97 12.97 0 31 362.139 6.77 6.77 0 43 800.615 10.34 10.34 0 5 PC(18:2/19:0); [M+H]+ C45H87N1O8P1 nan nan nan nan nan nan nan nan 716.458 5.46 5.46 0 11 Spectral Match to Erythromycin from NIST14 nan nan nan nan nan nan nan nan 370.144 7.16 7.16 0 14 342.149 8.05 8.05 0 8 255.232 8.66 8.66 0 17 Spectral Match to cis-9-Hexadecenoic acid from NIST14 CCCCCC/C=C\\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 376.154 8.66 8.66 0 40 381.299 11.1 11.1 0 17 866.535 7.46 7.46 0 22 1949.55 12.61 12.61 0 52 746.451 4.87 4.87 0 11 350.326 10.58 10.58 0 12 1681.33 12.83 12.83 0 31 713.416 7.84 7.84 0 1 546.354 9.29 9.29 0 36 518.493 12.73 12.73 0 51 324.289 9.94 9.94 0 23 428.058 6.61 6.61 0 32 392.149 6.4 6.4 0 25 780.552 12.53 12.53 0 24 346.143 8.57 8.57 0 40 326.378 11.4 11.4 0 53 1492.13 11.31 11.31 0 2 684.432 5.26 5.26 0 11 582.234 6.71 6.71 0 13 782.57 7.39 7.39 0 5 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines nan nan nan 328.071 3.91 3.91 0 33 478.329 7.82 7.82 0 22 380.338 10.35 10.35 0 12 862.631 10.53 10.53 0 5 720.455 4.35 4.35 0 11 758.57 9.27 9.27 0 5 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 386.139 7.98 7.98 0 14 768.549 9.59 9.59 0 4 PE(18:0/20:4); [M+H]+ C43H79N1O8P1 nan nan nan nan nan nan nan nan 540.354 5.15 5.15 0 11 1644.19 10.24 10.24 0 2 789.616 11.84 11.84 0 19 1055.3 12.93 12.93 0 3 399.31 10.51 10.51 0 17 568.218 6.03 6.03 0 13 672.417 8.27 8.27 0 39 548.229 7.25 7.25 0 13 482.324 7.78 7.78 0 4 Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 308.294 10.58 10.58 0 17 540.426 8.46 8.46 0 1 864.519 7.4 7.4 0 22 500.483 12.64 12.64 0 51 2093.65 13.29 13.29 0 38 702.443 5.23 5.23 0 11 269.247 9.47 9.47 0 17 556.442 10.08 10.08 0 12 268.264 10.92 10.92 0 17 508.34 8.2 8.2 0 4 284.295 12.29 12.29 0 46 Spectral Match to Octadecanamide from NIST14 nan nan nan nan nan nan nan nan 514.499 14.02 14.02 0 51 713.421 8.95 8.95 0 1 360.16 7.52 7.52 0 8 566.239 7.34 7.34 0 13 1682.33 13.11 13.11 0 31 828.349 7.8 7.8 0 13 532.233 7.62 7.62 0 44 214.18 8.08 8.08 0 23 734.468 5.0 5.0 0 11 (-)-Erythromycin - 40.0 eV CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides 261.124 3.15 3.15 0 9 524.371 9.69 9.69 0 4 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 nan nan nan nan nan nan nan nan 247.242 11.39 11.39 0 6 502.223 7.34 7.34 0 44 2494.71 13.33 13.33 0 3 1620.19 10.86 10.86 0 2 888.519 6.62 6.62 0 22 552.223 6.69 6.69 0 13 705.593 12.29 12.29 0 -1 223.064 9.17 9.17 0 -1 288.087 5.51 5.51 0 -1 325.241 8.06 8.06 0 -1 330.191 7.29 7.29 0 -1 207.032 15.66 15.66 0 -1 267.113 3.79 3.79 0 -1 666.604 11.95 11.95 0 -1 258.076 6.25 6.25 0 -1 281.113 2.07 2.07 0 -1 1988.57 12.86 12.86 0 -1 493.268 9.2 9.2 0 -1 468.309 8.55 8.55 0 -1 298.347 10.31 10.31 0 -1 376.154 9.24 9.24 0 -1 732.453 5.73 5.73 0 -1 415.209 8.0 8.0 0 -1 536.166 4.86 4.86 0 -1 Contaminants septum vial Thermo C4000-53 and C4000-54 serie nan nan nan nan nan nan 738.44 5.3 5.3 0 -1 276.108 2.08 2.08 0 -1 228.232 9.95 9.95 0 -1 205.097 2.98 2.98 0 -1 320.113 5.77 5.77 0 -1 842.668 11.65 11.65 0 -1 223.988 9.07 9.07 0 -1 424.212 8.4 8.4 0 -1 721.589 11.11 11.11 0 -1 272.055 4.79 4.79 0 -1 696.266 5.41 5.41 0 -1 469.198 7.49 7.49 0 -1 416.264 8.24 8.24 0 -1 794.602 11.6 11.6 0 -1 223.064 1.66 1.66 0 -1 363.216 5.22 5.22 0 -1 520.509 13.94 13.94 0 -1 337.167 9.41 9.41 0 -1 223.064 5.89 5.89 0 -1 522.212 7.0 7.0 0 -1 202.086 3.48 3.48 0 -1 251.237 9.14 9.14 0 -1 1239.89 8.72 8.72 0 -1 345.206 6.28 6.28 0 -1 629.25 5.06 5.06 0 -1 251.185 4.07 4.07 0 -1 355.07 15.74 15.74 0 -1 597.28 6.57 6.57 0 -1 518.218 6.47 6.47 0 -1 208.944 0.82 0.82 0 -1 297.083 6.85 6.85 0 -1 354.149 7.56 7.56 0 -1 500.207 6.67 6.67 0 -1 369.264 6.96 6.96 0 -1 270.315 9.07 9.07 0 -1 862.503 6.46 6.46 0 -1 1070.85 11.75 11.75 0 -1 245.096 1.96 1.96 0 -1 552.366 9.69 9.69 0 -1 239.089 4.26 4.26 0 -1 301.329 10.14 10.14 0 -1 705.593 12.56 12.56 0 -1 368.389 13.4 13.4 0 -1 515.329 12.12 12.12 0 -1 482.405 11.16 11.16 0 -1 235.087 4.55 4.55 0 -1 1888.48 13.35 13.35 0 -1 354.372 11.61 11.61 0 -1 848.619 10.47 10.47 0 -1 428.147 7.79 7.79 0 -1 454.187 7.42 7.42 0 -1 243.232 14.86 14.86 0 -1 pentadecanoic acid CCCCCCCCCCCCCCC(O)=O "InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)" Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids 211.133 6.14 6.14 0 -1 310.238 7.96 7.96 0 -1 233.117 6.12 6.12 0 -1 337.237 5.52 5.52 0 -1 227.07 6.17 6.17 0 -1 206.081 2.72 2.72 0 -1 777.281 10.44 10.44 0 -1 2076.63 13.82 13.82 0 -1 358.166 3.34 3.34 0 -1 255.076 6.96 6.96 0 -1 365.232 7.53 7.53 0 -1 301.119 3.2 3.2 0 -1 297.083 5.18 5.18 0 -1 1786.41 11.68 11.68 0 -1 808.585 5.99 5.99 0 -1 284.331 9.97 9.97 0 -1 452.171 7.5 7.5 0 -1 517.394 14.03 14.03 0 -1 211.142 4.21 4.21 0 -1 Massbank:PR311142 Cyclo(leucylprolyl) O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 276.897 3.22 3.22 0 -1 673.416 7.13 7.13 0 -1 614.484 10.59 10.59 0 -1 256.06 6.12 6.12 0 -1 519.139 15.69 15.69 0 -1 283.144 6.37 6.37 0 -1 600.104 10.09 10.09 0 -1 285.17 7.06 7.06 0 -1 347.222 6.98 6.98 0 -1 454.165 6.27 6.27 0 -1 347.222 5.87 5.87 0 -1 239.089 2.39 2.39 0 -1 706.54 10.6 10.6 0 -1 421.281 3.95 3.95 0 -1 528.375 13.97 13.97 0 -1 284.14 2.36 2.36 0 -1 409.256 6.19 6.19 0 -1 534.213 6.16 6.16 0 -1 270.076 6.89 6.89 0 -1 336.123 7.31 7.31 0 -1 384.159 7.83 7.83 0 -1 251.12 4.96 4.96 0 -1 657.245 5.4 5.4 0 -1 513.35 13.54 13.54 0 -1 1830.44 13.06 13.06 0 -1 713.27 6.67 6.67 0 -1 300.326 9.18 9.18 0 -1 207.073 4.89 4.89 0 -1 323.103 7.29 7.29 0 -1 279.159 7.45 7.45 0 -1 291.22 8.12 8.12 0 -1 685.563 9.91 9.91 0 -1 452.171 8.78 8.78 0 -1 414.191 7.34 7.34 0 -1 390.17 8.63 8.63 0 -1 235.169 15.11 15.11 0 -1 504.306 8.19 8.19 0 -1 618.115 9.1 9.1 0 -1 214.09 13.45 13.45 0 -1 MassbankEU:SM878901 N-Butylbenzenesulfonamide CCCCNS(=O)(=O)C1=CC=CC=C1 1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 Benzenoids Benzene and substituted derivatives Benzenesulfonamides Ornithine alkaloids Polyamines Alkaloids 394.165 7.14 7.14 0 -1 548.229 7.01 7.01 0 -1 312.327 13.73 13.73 0 -1 745.319 6.36 6.36 0 -1 694.286 7.1 7.1 0 -1 202.086 5.42 5.42 0 -1 315.134 5.3 5.3 0 -1 297.054 2.28 2.28 0 -1 496.421 11.4 11.4 0 -1 306.097 4.16 4.16 0 -1 236.939 5.18 5.18 0 -1 287.889 4.63 4.63 0 -1 767.643 10.35 10.35 0 -1 281.051 8.8 8.8 0 -1 284.092 5.01 5.01 0 -1 356.127 7.04 7.04 0 -1 257.248 14.93 14.93 0 -1 220.097 3.37 3.37 0 -1 399.347 13.7 13.7 0 -1 245.129 4.26 4.26 0 -1 Spectral Match to Phe-Pro from NIST14 nan nan nan nan nan nan nan nan 382.165 7.72 7.72 0 -1 251.164 6.47 6.47 0 -1 719.574 11.58 11.58 0 -1 660.614 13.39 13.39 0 -1 268.097 5.39 5.39 0 -1 297.133 7.17 7.17 0 -1 289.274 10.52 10.52 0 -1 526.35 9.66 9.66 0 -1 499.334 13.31 13.31 0 -1 2038.59 13.76 13.76 0 -1 285.123 4.0 4.0 0 -1 796.52 12.91 12.91 0 -1 739.504 13.86 13.86 0 -1 636.557 11.51 11.51 0 -1 490.222 7.19 7.19 0 -1 1930.53 13.58 13.58 0 -1 529.338 6.51 6.51 0 -1 833.537 4.98 4.98 0 -1 303.883 8.26 8.26 0 -1 318.097 5.94 5.94 0 -1 2005.6 13.88 13.88 0 -1 3107.28 11.92 11.92 0 -1 521.206 3.93 3.93 0 -1 618.115 9.0 9.0 0 -1 1891.49 13.47 13.47 0 -1 294.243 8.56 8.56 0 -1 321.242 7.61 7.61 0 -1 207.159 4.36 4.36 0 -1 1892.49 12.25 12.25 0 -1 434.436 13.5 13.5 0 -1 217.957 3.28 3.28 0 -1 741.625 10.37 10.37 0 -1 501.111 7.13 7.13 0 -1 351.255 8.27 8.27 0 -1 452.394 11.43 11.43 0 -1 253.998 3.95 3.95 0 -1 471.285 5.7 5.7 0 -1 518.321 9.04 9.04 0 -1 526.432 10.88 10.88 0 -1 283.108 3.14 3.14 0 -1 506.218 7.47 7.47 0 -1 225.102 5.65 5.65 0 -1 307.157 9.99 9.99 0 -1 378.17 8.89 8.89 0 -1 1699.36 11.6 11.6 0 -1 512.417 10.13 10.13 0 -1 302.102 6.44 6.44 0 -1 717.52 9.57 9.57 0 -1 903.489 8.89 8.89 0 -1 270.279 11.06 11.06 0 -1 564.202 9.39 9.39 0 -1 223.064 6.97 6.97 0 -1 350.139 8.63 8.63 0 -1 275.258 10.21 10.21 0 -1 277.155 3.73 3.73 0 -1 219.138 8.77 8.77 0 -1 454.294 7.84 7.84 0 -1 2119.58 13.41 13.41 0 -1 1540.13 8.77 8.77 0 -1 239.15 15.08 15.08 0 -1 306.3 10.58 10.58 0 -1 425.29 7.66 7.66 0 -1 684.269 6.23 6.23 0 -1 388.155 5.67 5.67 0 -1 570.459 10.72 10.72 0 -1 339.253 9.58 9.58 0 -1 408.368 11.47 11.47 0 -1 1431.91 5.48 5.48 0 -1 220.097 1.94 1.94 0 -1 211.087 6.86 6.86 0 -1 522.343 4.84 4.84 0 -1 310.115 1.88 1.88 0 -1 1645.2 11.03 11.03 0 -1 271.263 14.85 14.85 0 -1 265.097 4.15 4.15 0 -1 217.108 6.71 6.71 0 -1 307.108 7.38 7.38 0 -1 796.517 5.56 5.56 0 -1 277.216 8.56 8.56 0 -1 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 nan nan nan nan nan nan nan nan 440.17 8.32 8.32 0 -1 538.207 6.14 6.14 0 -1 1993.56 13.28 13.28 0 -1 388.154 8.54 8.54 0 -1 345.053 4.18 4.18 0 -1 510.213 6.52 6.52 0 -1 596.249 7.08 7.08 0 -1 404.149 8.0 8.0 0 -1 452.206 8.65 8.65 0 -1 311.069 3.91 3.91 0 -1 354.319 9.79 9.79 0 -1 352.095 3.91 3.91 0 -1 381.159 8.82 8.82 0 -1 203.179 5.82 5.82 0 -1 1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Guaiane sesquiterpenoids Terpenoids 232.097 5.23 5.23 0 -1 329.211 7.27 7.27 0 -1 227.081 6.62 6.62 0 -1 1742.39 13.39 13.39 0 -1 448.233 6.9 6.9 0 -1 2239.74 13.34 13.34 0 -1 863.315 8.11 8.11 0 -1 532.509 13.71 13.71 0 -1 411.035 5.58 5.58 0 -1 429.191 6.79 6.79 0 -1 286.071 6.0 6.0 0 -1 205.195 9.64 9.64 0 -1 Spectral Match to cis-7,10,13,16-Docosatetraenoic acid from NIST14 nan nan nan nan nan nan nan nan 2138.68 13.65 13.65 0 -1 548.228 7.49 7.49 0 -1 856.38 9.17 9.17 0 -1 742.544 12.53 12.53 0 -1 1742.39 12.7 12.7 0 -1 200.098 6.18 6.18 0 -1 315.134 3.7 3.7 0 -1 588.22 7.03 7.03 0 -1 2138.68 13.2 13.2 0 -1 293.089 4.64 4.64 0 -1 252.109 1.68 1.68 0 -1 2'-deoxyadenosine CollisionEnergy:102040 Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 "InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1" Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates 489.313 12.55 12.55 0 -1 410.16 6.2 6.2 0 -1 223.052 3.99 3.99 0 -1 748.58 10.64 10.64 0 -1 888.371 8.31 8.31 0 -1 1578.16 10.96 10.96 0 -1 573.373 13.92 13.92 0 -1 2240.76 13.51 13.51 0 -1 391.297 5.27 5.27 0 -1 -42.036 -42 0.9769 0 2154 2143 2 -38.01 -38 0.9823 0 2154 2144 2 -24.002 -24 0.9903 0 2154 2156 2 -54.047 -54 0.9748 0 2154 2140 2 -52.03 -52 0.9959 0 2154 2141 2 -28.029 -28 0.9905 0 2154 2145 2 -26.016 -26 0.9919 0 2154 2146 2 -4.028 -4 0.9763 0 2154 2152 2 -2.015 -2 0.991 0 2154 2153 2 -48.002 -48 0.9849 0 2154 2158 2 -1.011 -1 0.9471 0 2149 2148 35 61.148 61 0.878 0 2149 1899 35 -116.063 -116 0.9892 0 1813 1948 5 -64.032 -64 0.9874 0 1813 1887 5 -40.032 -40 0.9862 0 1813 1863 5 -36.002 -36 0.986 0 1813 1861 5 -88.033 -88 0.9858 0 1813 1912 5 -14.015 -14 0.9893 0 1813 1795 5 -0.039 0 0.9863 0 1813 1814 5 -12.002 -12 0.9872 0 1813 1831 5 -54.047 -54 0.9876 0 1813 1878 5 -16.037 -16 0.9748 0 2140 2144 2 -50.013 -50 0.9666 0 2140 2130 2 -25.008 -25 0.9772 0 2140 2133 2 -50.019 -50 0.9739 0 2140 2152 2 -2.017 -2 0.9899 0 2140 2141 2 -26.018 -26 0.9841 0 2140 2145 2 -52.032 -52 0.9818 0 2140 2153 2 -28.031 -28 0.9855 0 2140 2146 2 -13.979 -13 0.8765 0 1370 1319 4 -18.011 -18 0.7172 0 772 849 18 -220.13 -220 0.746 0 978 1616 12 -132.078 -132 0.796 0 978 1424 12 -47.038 -47 0.701 0 978 809 12 -44.026 -44 0.8541 0 978 823 12 -30.011 -30 0.7363 0 978 882 12 -14.015 -14 0.8522 0 978 1022 12 -160.108 -160 0.743 0 978 1506 12 -66.05 -66 0.98 0 2144 2130 2 -28.023 -28 0.9743 0 2144 2136 2 -14.02 -14 0.9841 0 2144 2141 2 -9.981 -9 0.9795 0 2144 2145 2 -11.994 -11 0.9806 0 2144 2146 2 -24.001 -24 0.9783 0 2144 2150 2 -35.995 -35 0.984 0 2144 2153 2 -62.012 -62 0.9853 0 2144 2156 2 -15.996 -15 0.7736 0 799 865 8 -15.994 -15 0.7132 0 799 729 8 -14.016 -14 0.7549 0 799 858 8 -130.078 -130 0.9881 0 1795 1948 5 -78.047 -78 0.9922 0 1795 1887 5 -54.047 -54 0.9925 0 1795 1863 5 -50.017 -50 0.9941 0 1795 1861 5 -102.048 -102 0.9914 0 1795 1912 5 -26.017 -26 0.9952 0 1795 1831 5 -40.03 -40 0.9914 0 1795 1844 5 -14.054 -14 0.9881 0 1795 1814 5 -68.062 -68 0.9889 0 1795 1878 5 -14.018 -14 0.8409 0 1668 1634 20 -38.008 -38 0.9774 0 2152 2143 2 -28.03 -28 0.9876 0 2152 2156 2 -100.032 -100 0.9793 0 2152 2130 2 -76.03 -76 0.9758 0 2152 2132 2 -48.002 -48 0.9836 0 2152 2141 2 -24.001 -24 0.9923 0 2152 2145 2 -2.013 -2 0.9832 0 2152 2153 2 -52.03 -52 0.9822 0 2152 2158 2 -23.997 -23 0.9227 0 2109 2113 4 -276.246 -276 0.8262 0 2109 2049 4 -14.016 -14 0.965 0 2109 2108 4 -14.015 -14 0.9631 0 2109 2112 4 -0.036 0 0.8706 0 651 650 45 -14.016 -14 0.7249 0 968 924 16 -90.048 -90 0.993 0 1844 1948 5 -38.017 -38 0.9907 0 1844 1887 5 -9.987 -9 0.9899 0 1844 1861 5 -69.008 -69 0.996 0 1844 1753 5 -38.014 -38 0.9892 0 1844 1797 5 -14.013 -14 0.9902 0 1844 1831 5 -48.0 -48 0.9918 0 1844 1897 5 -25.976 -25 0.9964 0 1844 1814 5 -28.032 -28 0.9976 0 1844 1878 5 -28.032 -28 0.908 0 962 918 22 -23.998 -23 0.7678 0 962 1001 22 -26.014 -26 0.7958 0 962 1004 22 -47.998 -47 0.7728 0 962 1043 22 -14.015 -14 0.8228 0 1021 973 25 -15.995 -15 0.7702 0 1361 1407 13 -146.022 -146 0.7777 0 1361 1702 13 -160.037 -160 0.7043 0 1361 1736 13 -422.185 -422 0.7524 0 1361 2026 13 -18.01 -18 0.9271 0 1742 1776 11 -158.094 -158 0.7629 0 1742 1374 11 -62.017 -62 0.8085 0 1742 1833 11 -32.026 -32 0.9049 0 1742 1790 11 -50.0 -50 0.8333 0 1742 1819 11 -140.084 -140 0.7686 0 1742 1430 11 -22.007 -22 0.8115 0 1742 1781 11 -36.02 -36 0.8802 0 1742 1796 11 -44.008 -44 0.8953 0 1742 1806 11 -50.037 -50 0.9114 0 1742 1820 11 -23.999 -23 0.7764 0 1830 1858 24 -23.999 -23 0.8234 0 1830 1856 24 -100.028 -100 0.8155 0 1830 1934 24 -14.015 -14 0.9202 0 1381 1430 11 -116.024 -116 0.9892 0 1814 1948 5 -63.993 -63 0.9882 0 1814 1887 5 -43.032 -43 0.9913 0 1814 1753 5 -12.038 -12 0.9872 0 1814 1797 5 -73.976 -73 0.9881 0 1814 1897 5 -54.008 -54 0.9954 0 1814 1878 5 -50.018 -50 0.9836 0 2146 2156 2 -53.039 -53 0.9812 0 2146 2133 2 -74.018 -74 0.9717 0 2146 2158 2 -26.014 -26 0.9918 0 2146 2141 2 -2.013 -2 0.9865 0 2146 2145 2 -24.001 -24 0.9886 0 2146 2153 2 -144.043 -144 0.7973 0 1111 557 1 -44.027 -44 0.8612 0 1111 947 1 -30.011 -30 0.8507 0 1111 995 1 -14.016 -14 0.8861 0 1386 1337 44 -14.016 -14 0.7127 0 1191 1227 4 -14.015 -14 0.7054 0 1191 1138 4 -14.015 -14 0.7251 0 1702 1736 13 -231.028 -231 0.7124 0 1702 1068 13 -162.053 -162 0.7262 0 1702 1300 13 -130.027 -130 0.7169 0 1702 1407 13 -74.019 -74 0.8416 0 1046 786 7 -377.127 -377 0.7014 0 1068 1907 13 -507.191 -507 0.7255 0 1068 2026 13 -28.032 -28 0.9289 0 246 389 46 -14.016 -14 0.7185 0 1525 1559 15 -18.011 -18 0.7408 0 840 763 10 -17.026 -17 0.7021 0 840 902 10 -158.094 -158 0.8133 0 1430 1776 11 -18.01 -18 0.9092 0 1430 1477 11 -18.01 -18 0.9374 0 1430 1374 11 -172.11 -172 0.7544 0 1430 1790 11 -190.084 -190 0.8997 0 1430 1819 11 -25.021 -25 0.7661 0 237 364 23 -42.047 -42 0.8354 0 237 450 23 -70.078 -70 0.7517 0 237 588 23 -250.141 -250 0.735 0 1616 882 12 -88.052 -88 0.8513 0 1616 1424 12 -60.022 -60 0.7909 0 1616 1506 12 -18.011 -18 0.8364 0 119 46 23 -59.037 -59 0.8637 0 1206 985 32 -23.997 -23 0.9695 0 2136 2143 2 -52.024 -52 0.9599 0 2136 2150 2 -38.027 -38 0.9709 0 2136 2130 2 -24.004 -24 0.7165 0 1869 1839 4 -15.995 -15 0.7167 0 1012 959 8 -14.015 -14 0.7283 0 1012 965 8 -28.032 -28 0.8429 0 284 437 17 -74.037 -74 0.939 0 284 647 17 -11.004 -11 0.747 0 284 238 17 -3.012 -3 0.7047 0 284 299 17 -116.047 -116 0.8204 0 284 833 17 -134.058 -134 0.7233 0 284 898 17 -17.026 -17 0.703 0 364 450 23 -14.015 -14 0.7017 0 1559 1586 15 -1.004 -1 0.7192 0 876 872 25 -24.0 -24 0.9038 0 955 918 22 -28.03 -28 0.8636 0 955 1001 22 330.128 330 0.719 0 955 1254 22 -41.055 -41 0.7524 0 1840 2148 35 -38.016 -38 0.9865 0 1915 1878 5 -26.016 -26 0.9837 0 1915 1888 5 -159.056 -159 0.9926 0 1753 1948 5 -17.017 -17 0.9885 0 1753 1782 5 -78.995 -78 0.9885 0 1753 1861 5 -131.026 -131 0.9877 0 1753 1912 5 -54.995 -54 0.9885 0 1753 1831 5 -97.04 -97 0.9925 0 1753 1878 5 -117.008 -117 0.9885 0 1753 1897 5 -47.001 -47 0.7247 0 442 204 6 -17.026 -17 0.7223 0 275 367 23 -15.011 -15 0.8267 0 275 359 23 -61.052 -61 0.8383 0 275 588 23 -14.016 -14 0.8399 0 1339 1387 36 -78.084 -78 0.7227 0 2 359 23 -18.011 -18 0.7404 0 1026 965 8 -17.032 -17 0.7712 0 1927 1919 31 -58.04 -58 0.9326 0 1927 1898 31 -16.026 -16 0.7729 0 1927 1920 31 308.128 308 0.7027 0 920 1254 22 -44.027 -44 0.9032 0 491 675 1 -114.032 -114 0.8076 0 491 947 1 -32.027 -32 0.9513 0 1820 1776 11 -46.042 -46 0.7978 0 1820 1751 11 -11.98 -11 0.884 0 1820 1833 11 -18.011 -18 0.9013 0 1820 1790 11 -0.037 0 0.8923 0 1820 1819 11 -6.029 -6 0.9301 0 1820 1806 11 -28.03 -28 0.8437 0 1820 1781 11 -14.017 -14 0.9396 0 1820 1796 11 -2.034 -2 0.8142 0 1820 1811 11 -28.031 -28 0.8716 0 376 238 17 -27.047 -27 0.7135 0 376 243 17 -14.015 -14 0.8367 0 376 299 17 -11.005 -11 0.8014 0 376 437 17 -28.031 -28 0.869 0 376 527 17 -57.01 -57 0.7096 0 376 647 17 -99.02 -99 0.7043 0 376 833 17 -117.031 -117 0.765 0 376 898 17 1440.411 1440 0.8775 0 2072 1909 3 -1.001 -1 0.8649 0 2072 2073 3 -1.997 -1 0.7616 0 2072 2074 3 -130.026 -130 0.7969 0 1736 1448 13 -144.042 -144 0.7852 0 1736 1407 13 -300.243 -300 0.7631 0 2049 2113 4 -483.333 -483 0.8651 0 2049 1260 4 -453.285 -453 0.7864 0 2049 1371 4 -0.993 0 0.7082 0 1630 1632 52 -25.998 -25 0.9426 0 1806 1776 11 -40.013 -40 0.76 0 1806 1751 11 -18.009 -18 0.8595 0 1806 1833 11 -11.982 -11 0.888 0 1806 1790 11 -5.992 -5 0.8183 0 1806 1819 11 -22.001 -22 0.7448 0 1806 1781 11 -7.988 -7 0.9346 0 1806 1796 11 -3.995 -3 0.8289 0 1806 1811 11 -84.021 -84 0.8697 0 1158 858 8 -66.046 -66 0.9863 0 1797 1878 5 -2.016 -2 0.8948 0 196 204 6 -32.026 -32 0.7373 0 865 965 8 -62.024 -62 0.97 0 2143 2130 2 -37.019 -37 0.9744 0 2143 2133 2 -40.021 -40 0.9791 0 2143 2153 2 -66.038 -66 0.9806 0 2143 2156 2 -90.038 -90 0.9733 0 2143 2158 2 62.159 62 0.8657 0 1899 2148 35 -14.016 -14 0.934 0 1227 1265 4 -28.031 -28 0.8107 0 1227 1319 4 -42.048 -42 0.7654 0 1227 1371 4 -196.182 -196 0.7408 0 1227 1723 4 -16.033 -16 0.8277 0 1371 1313 4 -28.032 -28 0.8205 0 1371 1265 4 -14.017 -14 0.855 0 1371 1319 4 -17.026 -17 0.7683 0 909 849 18 -39.036 -39 0.7414 0 238 437 17 -0.984 0 0.8263 0 238 243 17 -85.041 -85 0.7248 0 238 647 17 -14.016 -14 0.8397 0 238 299 17 -56.062 -56 0.9552 0 238 527 17 -145.062 -145 0.7285 0 238 898 17 -76.029 -76 0.7294 0 1934 1858 24 -76.029 -76 0.8641 0 1934 1856 24 -52.035 -52 0.8993 0 1890 1836 19 -32.027 -32 0.824 0 973 872 25 -52.03 -52 0.9898 0 1887 1831 5 -28.03 -28 0.9924 0 1887 1861 5 -24.0 -24 0.9954 0 1887 1863 5 -9.985 -9 0.9912 0 1887 1878 5 -2.015 -2 0.9918 0 1887 1888 5 -24.001 -24 0.9928 0 1887 1912 5 -164.241 -164 0.7338 0 1439 898 17 -27.996 -27 0.7237 0 720 598 33 -24.002 -24 0.9657 0 2132 2130 2 -1.003 -1 0.9594 0 2132 2133 2 -52.029 -52 0.9786 0 2132 2145 2 -46.005 -46 0.8381 0 647 437 17 -30.995 -30 0.7091 0 647 511 17 -42.01 -42 0.8562 0 647 833 17 -60.021 -60 0.7503 0 647 898 17 -28.03 -28 0.879 0 1506 1424 12 -190.119 -190 0.7469 0 1506 882 12 -146.093 -146 0.8379 0 1506 1022 12 -14.016 -14 0.8132 0 1716 1679 39 -2.016 -2 0.755 0 46 53 23 -66.083 -66 0.8564 0 367 53 23 -2.015 -2 0.7981 0 367 359 23 -15.995 -15 0.7718 0 367 450 23 -44.026 -44 0.7998 0 367 588 23 -14.016 -14 0.8567 0 75 135 26 -28.03 -28 0.986 0 1912 1948 5 -48.001 -48 0.9889 0 1912 1863 5 -52.031 -52 0.9972 0 1912 1861 5 -76.031 -76 0.9943 0 1912 1831 5 -25.02 -25 0.7788 0 437 299 17 -15.01 -15 0.8049 0 437 511 17 -17.026 -17 0.7236 0 437 527 17 -88.015 -88 0.8445 0 437 833 17 -106.026 -106 0.7387 0 437 898 17 -18.01 -18 0.7798 0 359 450 23 -46.041 -46 0.8162 0 359 588 23 -0.996 0 0.8067 0 2074 2073 3 -28.037 -28 0.9827 0 1875 1904 5 -36.02 -36 0.8907 0 1477 1374 11 -172.074 -172 0.887 0 1477 1819 11 -14.016 -14 0.71 0 1601 1631 30 -14.016 -14 0.912 0 1790 1776 11 -190.12 -190 0.7452 0 1790 1374 11 -29.991 -29 0.7937 0 1790 1833 11 -10.019 -10 0.8073 0 1790 1781 11 -3.994 -3 0.8578 0 1790 1796 11 -17.974 -17 0.8097 0 1790 1819 11 -52.031 -52 0.9863 0 2145 2156 2 -76.031 -76 0.9823 0 2145 2158 2 -24.001 -24 0.9924 0 2145 2141 2 -26.014 -26 0.9906 0 2145 2153 2 -76.027 -76 0.7446 0 1723 1839 4 -14.016 -14 0.9864 0 571 618 12 -31.042 -31 0.9519 0 571 696 12 -75.069 -75 0.8428 0 571 882 12 -58.042 -58 0.9055 0 571 809 12 -119.095 -119 0.7324 0 571 1022 12 -74.036 -74 0.7101 0 1013 748 43 -40.031 -40 0.9404 0 1313 1192 4 -14.015 -14 0.9518 0 1313 1260 4 -2.016 -2 0.9062 0 1313 1319 4 -2.016 -2 0.7121 0 1417 1407 13 -13.979 -13 0.7114 0 1417 1453 13 -130.027 -130 0.768 0 995 480 1 -114.032 -114 0.8493 0 995 557 1 -158.058 -158 0.8186 0 995 328 1 -283.172 -283 0.7537 0 995 1771 1 -14.016 -14 0.8373 0 995 947 1 -17.026 -17 0.9549 0 618 696 12 -44.026 -44 0.9299 0 618 809 12 -47.038 -47 0.7356 0 618 823 12 -61.053 -61 0.8431 0 618 882 12 -105.079 -105 0.7258 0 618 1022 12 -104.031 -104 0.9751 0 1904 1782 5 -70.078 -70 0.8246 0 643 299 17 -27.025 -27 0.9805 0 2133 2141 2 -28.031 -28 0.8588 0 480 328 1 -76.032 -76 0.9869 0 2141 2156 2 -52.03 -52 0.9801 0 2141 2130 2 -50.015 -50 0.9878 0 2141 2153 2 -130.064 -130 0.7008 0 2026 1907 13 -406.19 -406 0.7018 0 2026 1407 13 -36.022 -36 0.7322 0 689 849 18 -14.016 -14 0.9556 0 541 593 53 307.235 307 0.7657 0 1981 1744 38 -1.003 -1 0.9332 0 1836 1835 19 -26.018 -26 0.931 0 1836 1865 19 -26.019 -26 0.9727 0 2155 2158 2 -44.007 -44 0.8709 0 1833 1776 11 -40.01 -40 0.7171 0 1833 1781 11 -25.997 -25 0.9414 0 1833 1796 11 -28.031 -28 0.9654 0 2108 2112 4 -31.99 -31 0.8806 0 1819 1776 11 -208.094 -208 0.9042 0 1819 1374 11 -27.993 -27 0.8572 0 1819 1781 11 -13.98 -13 0.8488 0 1819 1796 11 -38.011 -38 0.9698 0 2150 2156 2 -44.015 -44 0.7068 0 557 740 1 -100.016 -100 0.8123 0 557 947 1 -15.995 -15 0.767 0 729 656 8 -27.021 -27 0.9863 0 1835 1865 19 358.158 358 0.7518 0 1254 1001 22 -28.032 -28 0.9729 0 1254 1181 22 -26.015 -26 0.996 0 1888 1863 5 -15.995 -15 0.8114 0 1609 1640 47 297.193 297 0.7416 0 947 724 1 -124.198 -124 0.8551 0 947 1376 1 -152.229 -152 0.7944 0 947 1454 1 -56.001 -56 0.7205 0 947 740 1 -26.017 -26 0.987 0 2153 2156 2 -50.017 -50 0.9771 0 2153 2158 2 -19.968 -19 0.991 0 1897 1878 5 0.0 0 0.8216 0 1858 1856 24 -28.031 -28 0.789 0 1484 1407 13 -14.015 -14 0.8994 0 1484 1448 13 -27.0 -27 0.8727 0 809 696 12 -17.027 -17 0.934 0 809 882 12 -3.012 -3 0.8389 0 809 823 12 -61.053 -61 0.7579 0 809 1022 12 -88.053 -88 0.8302 0 1022 696 12 -118.063 -118 0.8272 0 1022 1424 12 -44.026 -44 0.886 0 1022 882 12 -58.041 -58 0.7441 0 1022 823 12 -44.027 -44 0.9314 0 882 696 12 -162.089 -162 0.7756 0 882 1424 12 -14.015 -14 0.8981 0 882 823 12 -28.031 -28 0.8208 0 450 588 23 -55.078 -55 0.7823 0 527 243 17 -42.046 -42 0.7338 0 527 299 17 -89.0 -89 0.7021 0 527 898 17 -28.03 -28 0.9903 0 1863 1831 5 -4.03 -4 0.9888 0 1863 1861 5 -14.015 -14 0.9863 0 1863 1878 5 -28.031 -28 0.8826 0 1454 1376 1 -0.112 0 0.8174 0 264 268 9 -14.015 -14 0.8738 0 1265 1319 4 -62.016 -62 0.9913 0 1878 1948 5 -176.104 -176 0.8097 0 1776 1374 11 -3.997 -3 0.8022 0 1776 1781 11 -18.01 -18 0.9434 0 1776 1796 11 -15.995 -15 0.7269 0 783 851 14 -18.011 -18 0.7864 0 656 739 8 -14.015 -14 0.7601 0 243 303 17 -30.011 -30 0.8185 0 801 671 40 -73.005 -73 0.724 0 833 511 17 -18.011 -18 0.7696 0 833 898 17 -2.016 -2 0.7872 0 1004 1001 22 -21.984 -21 0.7762 0 1004 1043 22 -44.008 -44 0.8422 0 1811 1751 11 -11.983 -11 0.8303 0 1811 1796 11 -30.012 -30 0.7169 0 696 823 12 -1.006 -1 0.785 0 1919 1920 31 -18.01 -18 0.7594 0 1295 1234 51 -128.062 -128 0.9698 0 2130 2156 2 -18.011 -18 0.8097 0 1714 1751 11 -15.995 -15 0.8097 0 1487 1448 13 -30.011 -30 0.7819 0 1487 1407 13 -14.016 -14 0.7532 0 1487 1453 13 -80.061 -80 0.9863 0 1861 1948 5 -24.0 -24 0.998 0 1861 1831 5 386.19 386 0.7351 0 1181 1001 22 -104.061 -104 0.9858 0 1948 1831 5 -18.012 -18 0.7051 0 1781 1751 11 -180.101 -180 0.833 0 1781 1374 11 -14.013 -14 0.7788 0 1781 1796 11 -24.0 -24 0.9866 0 2158 2156 2 1439.41 1439 0.7882 0 2073 1909 3 -131.046 -131 0.7472 0 898 299 17 -15.995 -15 0.8308 0 1453 1407 13 -3.994 -3 0.779 0 1394 1407 13 -26.016 -26 0.9354 0 1192 1260 4 -40.03 -40 0.703 0 511 299 17 -24.0 -24 0.8246 0 1001 1043 22 -14.016 -14 0.8143 0 1234 1275 51 -32.025 -32 0.7765 0 1751 1796 11 -16.031 -16 0.891 0 1260 1319 4 -14.016 -14 0.8216 0 1448 1407 13 -30.01 -30 0.7941 0 1337 1242 44 nf_output/networking/clustersummary_with_network.tsv0000644000000000000000000021365714572074603022455 0ustar rootrootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean component SpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway 1 2 200.098 1 200.098 1342610.0 6.17945 -1 2 2 200.164 1 200.164 886442.0 7.812875 23 8 2 202.086 1 202.086 1611100.0 5.422058333333333 -1 9 2 202.086 1 202.086 1283770.0 3.477733333333333 -1 17 3 203.179 1 203.179 2886840.0 5.818833333333333 -1 CCMSLIB00005725033 17.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.757302 2444.21 0.0 0.0 6.0 0.0 203.179 1.0 temp/specs_ms.mgf17 1.0 1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol ESI Orbitrap Isolated Wolfender Luis Quiros-Guerrero M-H2O+H 203.179 220.183 1.0 CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3 1.0 Positive GNPS-LIBRARY 203.179 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H24O BUPJOLXWQXEJSQ-UHFFFAOYSA-N BUPJOLXWQXEJSQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Guaiane sesquiterpenoids Terpenoids 22 2 205.097 1 205.097 1658320.0 2.98495 -1 25 4 205.195 1 205.195 12510900.0 9.63645 -1 CCMSLIB00003137194 25.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.812919 3187.69 0.0 0.0 6.0 0.0 205.195 1.0 temp/specs_ms.mgf25 1.0 Spectral Match to cis-7,10,13,16-Docosatetraenoic acid from NIST14 ESI IT/ion trap Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt 205.2 205.195 0.0 1.0 28874580 3.0 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 27 4 206.081 1 206.081 3559210.0 2.7198 -1 29 3 207.032 1 207.032 1561760.0 15.663394444444444 -1 30 2 207.073 1 207.073 2539180.0 4.891824999999999 -1 31 11 207.159 1 207.159 8632600.0 4.361145454545454 -1 36 3 208.944 1 208.944 1539620.0 0.8184238333333332 -1 42 7 211.087 1 211.087 115252000.0 6.8555738095238095 -1 43 11 211.142 1 211.142 133008000.0 4.210752878787879 -1 CCMSLIB00005739084 43.0 specs_ms.mgf MASSBANK.mgf 0.852844 10358.7 0.0 9.46701 6.0 0.0019989 211.142 1.0 temp/specs_ms.mgf43 1.0 Massbank:PR311142 Cyclo(leucylprolyl) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1.0 O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) 3.0 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides 44 2 211.133 1 211.133 5312600.0 6.14375 -1 46 2 212.164 1 212.164 7222910.0 7.708258333333333 23 51 13 214.09 1 214.09 8437770.0 13.45238205128205 -1 CCMSLIB00000842040 51.0 specs_ms.mgf MASSBANKEU.mgf 0.852799 12967.9 0.0 0.0 7.0 0.0 214.09 1.0 temp/specs_ms.mgf51 1.0 MassbankEU:SM878901 N-Butylbenzenesulfonamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 214.09 0.0 1.0 3622-84-2 CCCCNS(=O)(=O)C1=CC=CC=C1 1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 3.0 Positive MASSBANKEU 214.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H15NO2S IPRJXAGUEGOFGG-UHFFFAOYSA-N IPRJXAGUEGOFGG Benzenoids Benzene and substituted derivatives Benzenesulfonamides Ornithine alkaloids Polyamines Alkaloids 53 2 214.18 1 214.18 3946690.0 8.08445 23 61 52 217.108 1 217.108 62461000.0 6.713375592948718 -1 62 4 217.957 1 217.957 9354610.0 3.284095833333333 -1 67 2 219.138 1 219.138 1727400.0 8.767425 -1 69 2 220.097 1 220.097 1681590.0 3.369458333333333 -1 71 2 220.097 1 220.097 2083090.0 1.9428758333333327 -1 75 3 221.117 1 221.117 10605100.0 7.009144444444444 26 79 2 223.052 1 223.052 3286340.0 3.985975 -1 80 9 223.064 1 223.064 17793600.0 6.972271666666667 -1 81 4 223.064 1 223.064 4593520.0 9.1660875 -1 83 2 223.064 1 223.064 1990410.0 5.890133333333333 -1 90 2 223.064 1 223.064 2552280.0 1.6584266666666667 -1 93 2 223.988 1 223.988 1724750.0 9.069891666666669 -1 94 2 225.102 1 225.102 10278200.0 5.6492 -1 100 2 227.07 1 227.07 6659370.0 6.167941666666667 -1 103 2 227.081 1 227.081 7866320.0 6.617275 -1 109 2 228.232 1 228.232 3336180.0 9.945775 -1 119 2 230.175 1 230.175 4294080.0 7.788625 23 123 2 232.097 1 232.097 1922340.0 5.226641666666667 -1 126 2 233.117 1 233.117 7503180.0 6.121425 -1 134 3 235.087 1 235.087 4421170.0 4.5533 -1 135 4 235.133 1 235.133 15399800.0 5.952454166666667 26 136 5 235.169 1 235.169 2573390.0 15.113433333333331 -1 142 19 236.939 1 236.939 14397500.0 5.181060815789474 -1 156 8 239.089 1 239.089 6866710.0 2.3927458333333336 -1 157 2 239.089 1 239.089 1907830.0 4.255208333333333 -1 164 3 239.15 1 239.15 1348030.0 15.080705555555555 -1 182 6 243.232 1 243.232 2910070.0 14.857669444444443 -1 CCMSLIB00006581635 182.0 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.86015 5591.72 0.0 0.0 6.0 0.0 243.232 1.0 temp/specs_ms.mgf182 1.0 pentadecanoic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 243.232 242.225 1.0 CCCCCCCCCCCCCCC(O)=O """InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)""" WQEPLUUGTLDZJY-UHFFFAOYSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 243.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H30O2 WQEPLUUGTLDZJY-UHFFFAOYSA-N WQEPLUUGTLDZJY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids 192 3 245.096 1 245.096 4452420.0 1.9558 -1 194 3 245.129 1 245.129 5592910.0 4.256505555555555 -1 CCMSLIB00003137749 194.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.930114 2936.84 0.0 0.0 6.0 0.0 245.129 1.0 temp/specs_ms.mgf194 1.0 Spectral Match to Phe-Pro from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 245.129 0.0 1.0 3.0 Positive GNPS-NIST14-MATCHES 245.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 196 4 245.226 1 245.226 2975100.0 9.878954166666666 6 204 2 247.242 1 247.242 3954170.0 11.387425 6 220 3 251.12 1 251.12 2931880.0 4.963938888888889 -1 222 3 251.164 1 251.164 3411430.0 6.466788888888889 -1 223 2 251.185 1 251.185 1066980.0 4.067441666666667 -1 224 2 251.237 1 251.237 1570880.0 9.144391666666667 -1 227 2 252.109 1 252.109 2376110.0 1.6770908333333332 -1 CCMSLIB00010103132 227.0 specs_ms.mgf BERKELEY-LAB.mgf 0.979457 1982.01 0.0 0.0 6.0 0.0 252.109 1.0 temp/specs_ms.mgf227 1.0 2'-deoxyadenosine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 252.109 0.0 1.0 Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 """InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1""" 3.0 Positive BERKELEY-LAB 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O3 OLXZPDWKRNYJJZ-RRKCRQDMSA-N OLXZPDWKRNYJJZ Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates 234 2 253.998 1 253.998 1525280.0 3.946075 -1 237 2 254.211 1 254.211 2123230.0 8.446116666666667 23 238 2 254.248 1 254.248 11620200.0 10.35455 17 239 2 255.076 1 255.076 5808550.0 6.9615833333333335 -1 243 2 255.232 1 255.232 2770010.0 8.659133333333333 17 CCMSLIB00003136526 243.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.915859 1828.78 0.0 0.0 9.0 0.0 255.232 1.0 temp/specs_ms.mgf243 1.0 Spectral Match to cis-9-Hexadecenoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 255.232 254.225 1.0 373499 CCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- 3.0 Positive GNPS-NIST14-MATCHES 255.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N SECPZKHBENQXJG Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 244 8 256.06 1 256.06 9812500.0 6.120114583333334 -1 246 2 256.263 1 256.263 9457310.0 11.188016666666666 46 CCMSLIB00003137100 246.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.971838 1992.1 0.0 0.0 10.0 0.0 256.263 1.0 temp/specs_ms.mgf246 1.0 Spectral Match to Palmitamide from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 256.263 255.256 1.0 629549 CCCCCCCCCCCCCCCC(=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) 3.0 Positive GNPS-NIST14-MATCHES 256.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO HSEMFIZWXHQJAE-UHFFFAOYSA-N HSEMFIZWXHQJAE Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids 252 5 257.248 1 257.248 2111200.0 14.930273333333332 -1 254 3 258.076 1 258.076 2421500.0 6.249522222222223 -1 264 4 261.012 1 261.012 3355040.0 3.070945833333333 9 268 4 261.124 1 261.124 7471900.0 3.1453208333333333 9 275 8 263.237 1 263.237 11165700.0 9.6259125 23 281 3 265.097 1 265.097 9102750.0 4.152044444444445 -1 284 5 265.252 1 265.252 13748500.0 10.887893333333334 17 CCMSLIB00003139895 284.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.815455 4790.69 0.0 0.0 8.0 0.0 265.252 1.0 temp/specs_ms.mgf284 1.0 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-NH3 265.252 0.0 1.0 301020 3.0 Positive GNPS-NIST14-MATCHES 265.252 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 291 5 267.113 1 267.113 11241000.0 3.790483333333333 -1 297 2 268.097 1 268.097 4749380.0 5.385383333333333 -1 299 2 268.264 1 268.264 1659170.0 10.915475 17 303 2 269.247 1 269.247 3376610.0 9.465616666666666 17 305 9 270.076 1 270.076 24563700.0 6.888527777777778 -1 309 2 270.279 1 270.279 1385980.0 11.057825 -1 310 3 270.315 1 270.315 3526470.0 9.072566666666669 -1 316 4 271.263 1 271.263 1488370.0 14.848616666666668 -1 317 4 272.055 1 272.055 4732290.0 4.791195833333334 -1 328 3 272.186 1 272.186 2287990.0 2.785757777777778 1 339 2 275.258 1 275.258 1599200.0 10.214608333333333 -1 344 3 276.108 1 276.108 1891370.0 2.0774 -1 346 2 276.897 1 276.897 1153030.0 3.2211175 -1 353 2 277.155 1 277.155 1736930.0 3.7313583333333336 -1 355 2 277.216 1 277.216 3033330.0 8.555483333333333 -1 CCMSLIB00003137023 355.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.866895 1782.05 0.0 0.0 7.0 0.0 277.216 1.0 temp/specs_ms.mgf355 1.0 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 277.216 0.0 1.0 54739309 3.0 Positive GNPS-NIST14-MATCHES 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 359 5 278.248 1 278.248 7235780.0 8.882706666666667 23 362 2 279.159 1 279.159 1212630.0 7.453191666666667 -1 364 3 279.232 1 279.232 5741600.0 9.02175 23 CCMSLIB00005722215 364.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.724453 2579.91 0.0 3.60659 7.0 0.00100708 279.232 1.0 temp/specs_ms.mgf364 1.0 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M-2H2O+H]+ 279.233 314.246 1.0 CCCCCCCCC1OC1C(O)CCCCCCC(O)=O InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21) 3.0 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 279.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O4 GQEOLYBERRZZCE-UHFFFAOYSA-N GQEOLYBERRZZCE Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Octadecanoids Other Octadecanoids Fatty acids 367 11 280.263 1 280.263 101584000.0 9.499616666666666 23 369 18 281.051 1 281.051 12026300.0 8.798134259259259 -1 371 2 281.113 1 281.113 2375750.0 2.068791666666667 -1 376 9 282.279 1 282.279 131359000.0 11.678198148148148 17 CCMSLIB00003134517 376.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.79133 8380.0 0.0 0.0 7.0 0.0 282.279 1.0 temp/specs_ms.mgf376 1.0 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Piel Data deposited by eriche M+H 282.279 281.272 1.0 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3.0 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids 380 3 283.108 1 283.108 4114890.0 3.139733333333333 -1 382 2 283.144 1 283.144 12185900.0 6.374425 -1 386 2 284.092 1 284.092 4805240.0 5.012716666666666 -1 388 2 284.14 1 284.14 5590660.0 2.356769166666667 -1 389 3 284.295 1 284.295 29778900.0 12.288916666666664 46 CCMSLIB00003139498 389.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.925303 2804.86 0.0 17.4969 7.0 0.00497437 284.295 1.0 temp/specs_ms.mgf389 1.0 Spectral Match to Octadecanamide from NIST14 ESI QqQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 284.3 0.0 1.0 124265 3.0 Positive GNPS-NIST14-MATCHES 284.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 390 16 284.331 1 284.331 25713600.0 9.971376041666666 -1 394 7 285.123 1 285.123 14473800.0 3.9958976190476174 -1 398 2 285.17 1 285.17 3921450.0 7.058925 -1 399 4 286.071 1 286.071 13452400.0 6.003854166666667 -1 405 4 287.889 1 287.889 3085780.0 4.633754166666666 -1 406 4 288.087 1 288.087 6280790.0 5.506083333333333 -1 414 4 289.274 1 289.274 7112960.0 10.516541666666669 -1 425 2 291.22 1 291.22 1520370.0 8.124083333333333 -1 432 3 293.089 1 293.089 2055930.0 4.638244444444445 -1 437 2 293.284 1 293.284 1345430.0 12.414808333333331 17 442 2 294.243 1 294.243 4428910.0 8.187466666666667 6 443 2 294.243 1 294.243 10312000.0 8.557925000000001 -1 450 4 296.258 1 296.258 45433700.0 8.210229166666666 23 451 2 297.054 1 297.054 1747190.0 2.2844541666666665 -1 453 29 297.083 1 297.083 31006400.0 6.8458792241379305 -1 461 2 297.083 1 297.083 989009.0 5.175633333333333 -1 464 3 297.133 1 297.133 13967200.0 7.166627777777777 -1 469 25 298.347 1 298.347 103144000.0 10.307048 -1 480 3 300.217 1 300.217 12311100.0 2.457526111111111 1 481 2 300.326 1 300.326 9162770.0 9.180316666666666 -1 484 6 301.119 1 301.119 15256100.0 3.204677777777778 -1 487 8 301.329 1 301.329 27133000.0 10.141708333333334 -1 490 4 302.102 1 302.102 6907580.0 6.4371625 -1 491 2 302.196 1 302.196 3098730.0 1.9023266666666667 1 495 7 303.883 1 303.883 7218230.0 8.259695238095238 -1 501 2 306.097 1 306.097 1603900.0 4.155358333333334 -1 503 4 306.3 1 306.3 5459000.0 10.584916666666668 -1 505 3 307.108 1 307.108 5256420.0 7.384672222222222 -1 507 4 307.157 1 307.157 2888390.0 9.9896125 -1 511 2 308.294 1 308.294 1689620.0 10.577875 17 521 2 310.115 1 310.115 915669.0 1.877881666666667 -1 526 2 310.238 1 310.238 2296210.0 7.956733333333332 -1 527 3 310.31 1 310.31 27471400.0 12.474766666666667 17 528 2 311.069 1 311.069 1899910.0 3.905575 -1 540 2 312.327 1 312.327 1357220.0 13.725208333333336 -1 541 26 312.362 1 312.362 36093300.0 11.16418205128205 53 550 2 315.134 1 315.134 1150130.0 3.7012416666666654 -1 551 3 315.134 1 315.134 1899110.0 5.304294444444444 -1 557 9 316.212 1 316.212 45932500.0 2.249410925925926 1 562 2 318.097 1 318.097 2133810.0 5.944708333333333 -1 571 2 319.284 1 319.284 1427670.0 10.137666666666666 12 573 5 320.113 1 320.113 5823130.0 5.773563333333334 -1 582 2 321.242 1 321.242 1500170.0 7.609041666666667 -1 585 7 323.103 1 323.103 230336000.0 7.287533333333334 -1 588 2 324.289 1 324.289 3221210.0 9.938358333333332 23 590 3 325.241 1 325.241 4587290.0 8.056 -1 593 29 326.378 1 326.378 30126500.0 11.39892183908046 53 598 2 328.071 1 328.071 1971030.0 3.912075 33 603 4 329.211 1 329.211 9488770.0 7.268195833333333 -1 609 2 330.191 1 330.191 3882920.0 7.288608333333332 -1 618 6 333.3 1 333.3 24938700.0 10.487508333333333 12 630 2 336.123 1 336.123 7452260.0 7.306158333333334 -1 635 6 337.167 1 337.167 4114140.0 9.405463888888889 -1 636 3 337.237 1 337.237 1888160.0 5.515188888888889 -1 643 2 338.342 1 338.342 694816.0 13.6412 17 CCMSLIB00003134511 643.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.828902 1896.89 0.0 2.97652 6.0 0.00100708 338.342 1.0 temp/specs_ms.mgf643 1.0 Spectral Match to 13-Docosenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Piel Data deposited by eriche M+H 338.341 337.335 1.0 112845 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- 3.0 Positive GNPS-NIST14-MATCHES 338.341 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H43NO UAUDZVJPLUQNMU-KTKRTIGZSA-N UAUDZVJPLUQNMU Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids 646 3 339.253 1 339.253 5768550.0 9.579416666666669 -1 647 2 339.289 1 339.289 4244960.0 10.917891666666666 17 CCMSLIB00003139914 647.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.977828 1987.02 0.0 2.9682 11.0 0.00100708 339.289 1.0 temp/specs_ms.mgf647 1.0 Spectral Match to Monoelaidin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 339.29 356.293 1.0 2716532 CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+ 3.0 Positive GNPS-NIST14-MATCHES 339.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H40O4 RZRNAYUHWVFMIP-MDZDMXLPSA-N RZRNAYUHWVFMIP Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids 650 9 340.357 1 340.357 12353700.0 9.604433333333333 45 651 9 340.393 1 340.393 9341630.0 10.608546296296296 45 656 2 342.149 1 342.149 3977050.0 8.048766666666666 8 663 4 685.563 2 343.281 1962700.0 9.906520833333332 -1 667 2 345.053 1 345.053 3137940.0 4.183308333333333 -1 669 3 345.206 1 345.206 3316090.0 6.284400000000001 -1 671 3 346.143 1 346.143 19434200.0 8.568194444444444 40 675 2 346.223 1 346.223 1467370.0 1.959458333333333 1 679 2 347.222 1 347.222 2811170.0 6.982675 -1 681 2 347.222 1 347.222 1899330.0 5.867533333333333 -1 689 3 349.237 1 349.237 3408130.0 7.037344444444444 18 693 3 350.139 1 350.139 56632500.0 8.634733333333331 -1 696 7 350.326 1 350.326 25290600.0 10.580707142857143 12 698 5 351.255 1 351.255 3833090.0 8.271546666666667 -1 699 2 352.095 1 352.095 1626650.0 3.905575 -1 707 3 705.593 2 353.296 1687610.0 12.286433333333331 -1 709 2 354.149 1 354.149 4314990.0 7.559083333333334 -1 711 3 354.319 1 354.319 2028470.0 9.785183333333332 -1 712 4 354.372 1 354.372 4089040.0 11.612279166666667 -1 713 4 355.07 1 355.07 1296590.0 15.745 -1 720 2 356.067 1 356.067 2550290.0 3.937058333333333 33 721 6 356.127 1 356.127 21757900.0 7.0385333333333335 -1 724 5 713.421 2 357.21 2238490.0 8.94913 1 729 4 358.144 1 358.144 47834200.0 7.590541666666667 8 731 2 358.166 1 358.166 703287.0 3.344091666666667 -1 739 2 360.16 1 360.16 2618910.0 7.51505 8 740 2 360.227 1 360.227 1856990.0 2.1430141666666667 1 748 3 362.139 1 362.139 9949650.0 6.769572222222223 43 753 2 363.216 1 363.216 1405680.0 5.218391666666667 -1 762 3 365.232 1 365.232 8921750.0 7.529294444444445 -1 763 2 365.232 1 365.232 7476640.0 6.801166666666667 10 772 8 367.248 1 367.248 13171300.0 7.1456333333333335 18 774 2 368.389 1 368.389 1264930.0 13.396591666666666 -1 780 2 369.264 1 369.264 9245130.0 6.958583333333333 -1 783 3 370.144 1 370.144 6820900.0 7.160072222222222 14 786 13 371.101 1 371.101 9064910.0 14.106498717948718 7 CCMSLIB00011427902 786.0 specs_ms.mgf LEAFBOT.mgf 0.908153 12763.2 0.0 2.71377 6.0 0.00100708 371.101 1.0 temp/specs_ms.mgf786 1.0 CAMPTOTHECIN ESI Orbitrap Commercial Cech Vicky Anderson M+Na 371.1 348.111 1.0 2114454 CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O """InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3""" 1.0 Positive LEAFBOT 371.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H16N2O4 VSJKWCGYPAHWDS-UHFFFAOYSA-N VSJKWCGYPAHWDS Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids 791 5 741.625 2 371.312 2305180.0 10.365996666666666 -1 799 18 374.138 1 374.138 440629000.0 6.898402777777778 8 801 5 376.154 1 376.154 88112600.0 8.659693333333333 40 802 3 376.154 1 376.154 89341700.0 9.236511111111112 -1 809 5 377.326 1 377.326 8032020.0 10.533786666666668 12 813 2 378.17 1 378.17 2445560.0 8.893616666666667 -1 823 2 380.338 1 380.338 1321830.0 10.34825 12 826 2 381.159 1 381.159 2465130.0 8.819666666666667 -1 833 3 381.299 1 381.299 9999720.0 11.097283333333332 17 835 4 382.165 1 382.165 10855900.0 7.719670833333334 -1 840 5 383.243 1 383.243 14940000.0 7.29801 10 843 2 384.159 1 384.159 11417700.0 7.828975 -1 845 3 767.643 2 384.321 1258250.0 10.348261111111112 -1 849 5 385.259 1 385.259 7715290.0 6.622536666666667 18 851 3 386.139 1 386.139 10005800.0 7.976538888888889 14 858 11 388.154 1 388.154 371502000.0 9.566712121212122 8 859 2 388.154 1 388.154 23019900.0 8.536116666666665 -1 860 2 388.155 1 388.155 3043180.0 5.670674999999999 -1 865 8 390.134 1 390.134 26966300.0 6.408735416666667 8 868 6 390.17 1 390.17 567270000.0 8.627344444444445 -1 871 2 391.297 1 391.297 1458550.0 5.267049999999999 -1 872 6 392.149 1 392.149 36813300.0 6.402186111111111 25 876 2 393.153 1 393.153 20277300.0 6.327075 25 879 6 394.165 1 394.165 93241000.0 7.135919444444444 -1 882 7 394.353 1 394.353 13657900.0 10.530714285714286 12 893 2 796.517 2 398.758 989771.0 5.563483333333333 -1 898 2 399.31 1 399.31 5004230.0 10.514125 17 899 3 399.347 1 399.347 2230380.0 13.704122222222225 -1 902 2 400.269 1 400.269 110623000.0 8.193033333333334 10 909 2 402.285 1 402.285 20003800.0 7.462025000000001 18 913 10 404.149 1 404.149 68748000.0 7.995181666666667 -1 918 25 812.489 2 406.744 101858000.0 7.124243333333334 22 920 5 814.489 2 407.744 6321120.0 10.146796666666669 22 922 2 408.368 1 408.368 830874.0 11.470083333333331 -1 924 2 409.175 1 409.175 20679900.0 7.683075 16 925 2 409.256 1 409.256 5005420.0 6.1945250000000005 -1 929 2 410.16 1 410.16 3260270.0 6.203725 -1 932 2 411.035 1 411.035 3677910.0 5.581125 -1 940 2 414.191 1 414.191 5566080.0 7.344808333333333 -1 944 6 415.209 1 415.209 13719600.0 8.000894444444445 -1 947 3 416.228 1 416.228 2795900.0 2.5901816666666666 1 948 2 416.264 1 416.264 16171500.0 8.238 -1 955 15 836.489 2 418.744 38134800.0 7.396238888888889 22 959 23 420.18 1 420.18 126139000.0 11.34845652173913 8 962 6 840.521 2 420.76 20201700.0 6.667997222222223 22 963 2 421.281 1 421.281 679385.0 3.948975 -1 965 4 422.16 1 422.16 30471300.0 7.128720833333333 8 968 2 423.191 1 423.191 41170400.0 8.966291666666667 16 973 3 424.176 1 424.176 22728200.0 6.994577777777778 25 976 3 424.212 1 424.212 3154170.0 8.404411111111111 -1 978 2 424.364 1 424.364 1877540.0 10.269425 12 980 2 425.29 1 425.29 16659700.0 7.658275 -1 985 4 428.058 1 428.058 7578330.0 6.6110125 32 988 2 428.147 1 428.147 14942600.0 7.793825 -1 993 4 429.191 1 429.191 6850270.0 6.787883333333333 -1 995 7 430.244 1 430.244 24648600.0 3.255888333333333 1 998 3 862.503 2 431.751 2418060.0 6.464644444444445 -1 1001 8 864.519 2 432.759 11810800.0 7.403285416666667 22 1004 7 866.535 2 433.767 9935080.0 7.463457142857143 22 1008 4 434.436 1 434.436 3704610.0 13.504416666666668 -1 1012 9 436.175 1 436.175 103306000.0 8.036437037037038 8 1013 2 436.175 1 436.175 5973390.0 6.961166666666667 43 1021 2 438.191 1 438.191 6073450.0 8.28435 25 1022 5 438.379 1 438.379 4414220.0 10.673416666666666 12 1025 2 440.17 1 440.17 19325900.0 8.318908333333333 -1 1026 3 440.171 1 440.171 11695300.0 6.143622222222223 8 1043 8 888.519 2 444.759 9289470.0 6.61566875 22 1046 11 445.12 1 445.12 5112890.0 14.724204545454546 7 1055 4 448.233 1 448.233 4968680.0 6.897966666666666 -1 1068 2 451.222 1 451.222 4806540.0 7.790625 13 1069 2 452.171 1 452.171 3481560.0 7.497391666666667 -1 1070 2 452.171 1 452.171 5568040.0 8.783416666666668 -1 1071 2 452.206 1 452.206 18600300.0 8.650858333333334 -1 1074 2 452.394 1 452.394 1324400.0 11.426775 -1 1083 3 454.165 1 454.165 6826330.0 6.2697666666666665 -1 1084 2 454.187 1 454.187 4140500.0 7.421908333333333 -1 1085 2 454.294 1 454.294 6540070.0 7.836991666666666 -1 1111 5 460.255 1 460.255 2199130.0 3.026413333333333 1 1138 2 468.309 1 468.309 8260480.0 8.052341666666667 4 1139 3 468.309 1 468.309 9559040.0 8.551427777777777 -1 1146 2 469.198 1 469.198 2373920.0 7.490766666666667 -1 1153 5 471.285 1 471.285 82669000.0 5.69732 -1 1158 2 472.175 1 472.175 8401210.0 8.618033333333333 8 1181 29 478.329 1 478.329 36712600.0 7.819616091954023 22 1191 6 482.324 1 482.324 138512000.0 8.786897222222223 4 1192 2 482.324 1 482.324 14837700.0 7.77565 4 CCMSLIB00003138155 1192.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.929561 1987.37 0.0 6.20069 8.0 0.00299072 482.324 1.0 temp/specs_ms.mgf1192 1.0 Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Piel Data deposited by eriche M+H 482.321 0.0 1.0 108273898 3.0 Positive GNPS-NIST14-MATCHES 482.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1193 6 482.405 1 482.405 3448010.0 11.162216666666666 -1 1206 2 487.095 1 487.095 4944980.0 7.1358 32 1213 2 489.313 1 489.313 1644270.0 12.552875 -1 1215 3 490.222 1 490.222 3046040.0 7.189033333333334 -1 1222 3 493.268 1 493.268 4075320.0 9.197222222222225 -1 1227 11 496.34 1 496.34 311003000.0 9.1842 4 1228 3 496.421 1 496.421 1259640.0 11.404538888888888 -1 1231 2 499.334 1 499.334 3182250.0 13.3067 -1 1232 2 500.207 1 500.207 3686540.0 6.674066666666667 -1 1234 7 500.483 1 500.483 7249310.0 12.63765238095238 51 1235 2 501.111 1 501.111 5076610.0 7.130658333333333 -1 1242 3 502.223 1 502.223 5244390.0 7.343433333333333 44 1249 2 504.306 1 504.306 5611640.0 8.186016666666667 -1 1252 4 506.218 1 506.218 12712700.0 7.468258333333333 -1 1254 17 506.361 1 506.361 10826900.0 8.348800980392157 22 1260 2 508.34 1 508.34 6314160.0 8.203033333333334 4 1263 2 510.213 1 510.213 3727530.0 6.515441666666667 -1 1265 10 510.356 1 510.356 296966000.0 9.489418333333331 4 CCMSLIB00003134769 1265.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.726763 9721.71 0.0 0.0 9.0 0.0 510.356 1.0 temp/specs_ms.mgf1265 1.0 Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 510.356 0.0 1.0 50930239 3.0 Positive GNPS-NIST14-MATCHES 510.356 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1270 2 512.417 1 512.417 1848800.0 10.131616666666666 -1 1271 2 513.35 1 513.35 1765140.0 13.536775 -1 1275 2 514.499 1 514.499 1090170.0 14.017241666666669 51 1278 2 515.329 1 515.329 2323180.0 12.124033333333331 -1 1288 2 517.394 1 517.394 1388310.0 14.029983333333334 -1 1291 2 518.218 1 518.218 2961310.0 6.46765 -1 1292 2 518.321 1 518.321 2501540.0 9.039758333333332 -1 1295 10 518.493 1 518.493 38959000.0 12.733393333333334 51 1298 2 519.139 1 519.139 654162.0 15.686175 -1 1300 4 520.197 1 520.197 18907200.0 6.504154166666667 13 1304 2 520.509 1 520.509 16277300.0 13.9431 -1 1305 2 521.206 1 521.206 1970150.0 3.934816666666667 -1 1307 3 522.212 1 522.212 8856260.0 7.001105555555555 -1 1312 2 522.343 1 522.343 1118820.0 4.8428 -1 1313 2 522.355 1 522.355 3346070.0 8.574575 4 CCMSLIB00003138526 1313.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.949017 2000.0 0.0 9.58129 7.0 0.00500488 522.355 1.0 temp/specs_ms.mgf1313 1.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 522.36 0.0 1.0 19420565 3.0 Positive GNPS-NIST14-MATCHES 522.36 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1319 7 524.371 1 524.371 71300000.0 9.693202380952382 4 CCMSLIB00003139075 1319.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.896324 6722.38 0.0 7.56586 8.0 0.00396729 524.371 1.0 temp/specs_ms.mgf1319 1.0 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 524.367 0.0 1.0 19420576 3.0 Positive GNPS-NIST14-MATCHES 524.367 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1322 2 526.35 1 526.35 28037400.0 9.657008333333334 -1 1323 4 526.432 1 526.432 2074860.0 10.883329166666666 -1 1327 3 528.375 1 528.375 6000680.0 13.968694444444443 -1 1330 3 529.338 1 529.338 2879540.0 6.505205555555556 -1 1337 3 532.233 1 532.233 89167900.0 7.621188888888889 44 1339 2 532.338 1 532.338 5572370.0 8.847375 36 1342 4 532.509 1 532.509 4992450.0 13.706708333333331 -1 1348 2 534.213 1 534.213 1847270.0 6.156433333333334 -1 1357 13 536.166 1 536.166 5510950.0 4.857261794871794 -1 CCMSLIB00005436264 1357.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.763425 12262.4 0.0 1.93522 6.0 0.0010376 536.166 1.0 temp/specs_ms.mgf1357 1.0 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 536.165 0.0 0.0 3.0 Positive GNPS-LIBRARY 536.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1361 4 536.228 1 536.228 23677600.0 7.464066666666667 13 1369 7 538.207 1 538.207 31626600.0 6.136142857142857 -1 1370 2 538.35 1 538.35 3508610.0 9.4551 4 1371 2 538.388 1 538.388 3934350.0 10.08205 4 1374 4 540.354 1 540.354 2633530.0 5.148791666666667 11 1376 2 540.426 1 540.426 19041600.0 8.460525 1 1381 3 544.349 1 544.349 1183690.0 5.218516666666667 11 1386 2 546.249 1 546.249 17031500.0 8.157900000000001 44 1387 2 546.354 1 546.354 3526570.0 9.289891666666666 36 1392 2 548.229 1 548.229 2094620.0 7.005883333333333 -1 1393 2 548.228 1 548.228 3820300.0 7.490783333333333 -1 1394 2 548.229 1 548.229 10033200.0 7.252750000000001 13 1407 8 552.223 1 552.223 47246600.0 6.688106250000001 13 1412 3 552.366 1 552.366 3847050.0 9.694322222222224 -1 1417 2 554.239 1 554.239 7083700.0 7.191041666666667 13 1424 2 556.442 1 556.442 1488840.0 10.075475 12 1430 6 558.364 1 558.364 43428300.0 5.0973194444444445 11 1439 2 563.551 1 563.551 29693700.0 11.398375 17 CCMSLIB00003137784 1439.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.844297 1956.06 0.0 1.73287 11.0 0.000976562 563.551 1.0 temp/specs_ms.mgf1439 1.0 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel 2M+H 563.552 0.0 1.0 301020 3.0 Positive GNPS-NIST14-MATCHES 563.552 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1440 3 564.202 1 564.202 10763400.0 9.385072222222222 -1 1448 7 566.239 1 566.239 92834600.0 7.339883333333333 13 1453 6 568.218 1 568.218 13406800.0 6.029102777777777 13 1454 2 568.457 1 568.457 10787700.0 9.194683333333334 1 1462 3 570.459 1 570.459 1344810.0 10.71877777777778 -1 1467 2 573.373 1 573.373 1827780.0 13.919275 -1 1477 2 576.374 1 576.374 2086320.0 4.235291666666667 11 1484 2 580.254 1 580.254 75248300.0 7.843866666666667 13 1487 5 582.234 1 582.234 7043930.0 6.7102900000000005 13 1506 2 584.472 1 584.472 1687210.0 11.277349999999998 12 1511 3 588.22 1 588.22 8263970.0 7.026161111111111 -1 1525 4 595.257 1 595.257 7478640.0 8.594054166666666 15 1531 2 596.249 1 596.249 6871590.0 7.082208333333333 -1 1535 2 597.28 1 597.28 3739060.0 6.568875 -1 1537 21 600.104 1 600.104 19245600.0 10.093830952380952 -1 1559 2 609.273 1 609.273 3167420.0 8.836591666666667 15 1566 2 614.484 1 614.484 1084540.0 10.587425 -1 1573 3 618.115 1 618.115 1483410.0 9.103311111111111 -1 1575 2 618.115 1 618.115 879215.0 9.000041666666666 -1 1586 2 623.288 1 623.288 1035250.0 9.325491666666666 15 1592 2 629.25 1 629.25 1228920.0 5.058891666666667 -1 1593 5 1891.49 3 631.163 4564120.0 13.470203333333334 -1 1594 2 1892.49 3 631.495 947165.0 12.249858333333334 -1 1601 2 636.281 1 636.281 2268130.0 6.072591666666666 30 1605 3 636.557 1 636.557 1493160.0 11.513361111111111 -1 1609 2 639.423 1 639.423 16254700.0 8.858374999999999 47 1616 2 644.494 1 644.494 744910.0 9.964266666666669 12 1630 4 1948.56 3 650.185 13779900.0 13.738829166666669 52 1631 2 650.297 1 650.297 4107890.0 6.525433333333334 30 1632 3 1949.55 3 650.516 6400080.0 12.608905555555555 52 1634 2 652.275 1 652.275 2371090.0 5.825308333333333 20 1640 2 655.418 1 655.418 3377270.0 8.078816666666667 47 1642 2 657.245 1 657.245 2010850.0 5.399091666666667 -1 1653 7 660.614 1 660.614 6531530.0 13.391880952380951 -1 1662 3 1993.56 3 665.185 5858690.0 13.280388888888888 -1 1668 2 666.293 1 666.293 3520770.0 6.334866666666667 20 1669 2 666.604 1 666.604 843479.0 11.954716666666666 -1 1675 3 2005.6 3 669.199 3290270.0 13.87656111111111 -1 1679 2 672.417 1 672.417 9369740.0 8.272158333333334 39 1682 2 673.416 1 673.416 4220660.0 7.129808333333333 -1 1691 3 2038.59 3 680.195 3010450.0 13.75805 -1 1702 2 682.25 1 682.25 44061300.0 5.973208333333333 13 1713 2 684.269 1 684.269 4144990.0 6.227808333333334 -1 1714 2 684.432 1 684.432 1218340.0 5.257825 11 1716 2 686.433 1 686.433 6996520.0 8.72325 39 1723 7 692.522 1 692.522 2487150.0 10.459776190476193 4 1734 3 694.286 1 694.286 6408110.0 7.103327777777778 -1 1736 2 696.265 1 696.265 4764110.0 6.344849999999999 13 1737 2 696.266 1 696.266 828267.0 5.414508333333334 -1 1742 3 698.448 1 698.448 2100720.0 5.544427777777777 11 1744 8 2093.65 3 698.549 15821600.0 13.286791666666666 38 1751 6 702.443 1 702.443 9554700.0 5.226233333333333 11 1753 29 703.575 1 703.575 73203200.0 8.583022413793103 5 1757 5 705.593 1 705.593 4694910.0 12.56235 -1 1760 2 706.54 1 706.54 849144.0 10.603066666666669 -1 1770 2 713.27 1 713.27 4022480.0 6.6742 -1 1771 5 713.416 1 713.416 3592590.0 7.840593333333333 1 1772 3 2138.68 3 713.559 3065890.0 13.647333333333334 -1 1773 2 2138.68 3 713.56 1845530.0 13.204683333333334 -1 1776 10 716.458 1 716.458 967104000.0 5.458508333333333 11 CCMSLIB00003137289 1776.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.849976 9941.94 0.0 1.36304 13.0 0.000976562 716.458 1.0 temp/specs_ms.mgf1776 1.0 Spectral Match to Erythromycin from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H-H2O 716.459 0.0 1.0 114078 3.0 Positive GNPS-NIST14-MATCHES 716.459 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1778 2 717.52 1 717.52 3330270.0 9.573816666666668 -1 1779 4 719.574 1 719.574 5320640.0 11.577358333333333 -1 1781 2 720.455 1 720.455 1539770.0 4.354491666666666 11 1782 18 720.592 1 720.592 23295100.0 10.777441666666668 5 1783 2 721.589 1 721.589 3450340.0 11.106616666666667 -1 1790 2 730.474 1 730.474 2760700.0 5.5075666666666665 11 1792 2 732.453 1 732.453 10278900.0 5.726566666666667 -1 1795 12 732.553 1 732.553 69553700.0 10.182244444444445 5 CCMSLIB00003136587 1795.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.976271 11964.7 0.0 0.0 8.0 0.0 732.553 1.0 temp/specs_ms.mgf1795 1.0 Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 732.553 0.0 1.0 95896563 3.0 Positive GNPS-NIST14-MATCHES 732.553 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1796 7 734.468 1 734.468 199096000.0 5.002328571428572 11 CCMSLIB00006117162 1796.0 specs_ms.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.88187 6895.62 0.0 1.32962 7.0 0.000976562 734.468 1.0 temp/specs_ms.mgf1796 1.0 (-)-Erythromycin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 734.469 0.0 1.0 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 734.469 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H67NO13 ULGZDMOVFRHVEP-RWJQBGPGSA-N ULGZDMOVFRHVEP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides 1797 31 734.569 1 734.569 108116000.0 10.447755913978494 5 CCMSLIB00003136108 1797.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.963007 30840.2 0.0 1.32944 7.0 0.000976562 734.569 1.0 temp/specs_ms.mgf1797 1.0 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 734.568 0.0 1.0 20664022 3.0 Positive GNPS-NIST14-MATCHES 734.568 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1801 3 738.44 1 738.44 5184300.0 5.303611111111111 -1 1803 4 739.504 1 739.504 1882660.0 13.857695833333333 -1 1806 6 742.456 1 742.456 16898700.0 6.185113888888889 11 1807 2 742.544 1 742.544 848955.0 12.532291666666666 -1 1809 2 745.319 1 745.319 3342360.0 6.356566666666667 -1 1811 2 746.451 1 746.451 1522340.0 4.866091666666667 11 1813 7 746.568 1 746.568 8548800.0 9.70117619047619 5 CCMSLIB00003137838 1813.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.970896 6944.59 0.0 8.01186 7.0 0.00598145 746.568 1.0 temp/specs_ms.mgf1813 1.0 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 746.574 0.0 1.0 95403342 3.0 Positive GNPS-NIST14-MATCHES 746.574 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1814 18 746.607 1 746.607 18402700.0 10.975703703703704 5 CCMSLIB00003134771 1814.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.963442 17901.9 0.0 25.4249 6.0 0.0189819 746.607 1.0 temp/specs_ms.mgf1814 1.0 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 746.588 745.599 1.0 95403342 CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 746.588 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIEDNCDNGMIKST-IYEJTHTFSA-N SIEDNCDNGMIKST Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1815 2 2239.74 3 747.248 1390070.0 13.340825 -1 1817 4 2240.76 3 747.585 3061230.0 13.513575 -1 1819 2 748.448 1 748.448 25662300.0 4.538625 11 1820 3 748.485 1 748.485 5281160.0 5.132650000000001 11 CCMSLIB00000207364 1820.0 specs_ms.mgf MASSBANK.mgf 0.907132 2982.25 0.0 1.30472 6.0 0.000976562 748.485 1.0 temp/specs_ms.mgf1820 1.0 Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl- ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 748.484 0.0 1.0 81103-11-9 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC 1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 3.0 Positive MASSBANK 748.484 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C38H69NO13 AGOYDEPGAOXOCK-AVDMLEEESA-N AGOYDEPGAOXOCK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides 1821 2 748.58 1 748.58 2719740.0 10.635308333333334 -1 1830 2 756.553 1 756.553 1531620.0 12.53465 24 CCMSLIB00003135408 1830.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.709311 1967.28 0.0 0.0 7.0 0.0 756.553 1.0 temp/specs_ms.mgf1830 1.0 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Chris Turck Data deposited by fevargas M+Na 756.553 0.0 1.0 63898 3.0 Positive GNPS-NIST14-MATCHES 756.553 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1831 55 758.57 1 758.57 3877040000.0 9.268809090909093 5 CCMSLIB00003140150 1831.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.971015 54983.6 0.0 3.9426 6.0 0.00299072 758.57 1.0 temp/specs_ms.mgf1831 1.0 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 758.567 0.0 1.0 130614061 3.0 Positive GNPS-NIST14-MATCHES 758.567 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1833 3 760.465 1 760.465 190893000.0 5.236483333333333 11 1835 2 762.595 1 762.595 35663600.0 10.923658333333332 19 CCMSLIB00010084506 1835.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.889384 1998.16 0.0 7.92352 7.0 0.00604248 762.595 1.0 temp/specs_ms.mgf1835 1.0 PC(16:0/18:0); [M+H]+ C42H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 762.601 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 762.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold 1836 2 763.598 1 763.598 8924840.0 12.4003 19 1839 28 768.549 1 768.549 51940500.0 9.591193452380953 4 CCMSLIB00010088655 1839.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.747798 26119.1 0.0 6.51208 9.0 0.00500488 768.549 1.0 temp/specs_ms.mgf1839 1.0 PE(18:0/20:4); [M+H]+ C43H79N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 768.554 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 768.554 UPDATE-SINGLE-ANNOTATED-GOLD Gold 1840 5 1538.1 2 769.55 6025980.0 12.645043333333334 35 1844 43 772.583 1 772.583 102837000.0 10.115231395348838 5 CCMSLIB00003134571 1844.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.967694 42902.5 0.0 3.87105 7.0 0.00299072 772.583 1.0 temp/specs_ms.mgf1844 1.0 Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 772.586 771.614 1.0 799268636 CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 772.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze DSWOVBIRJNAJAF-NVJOKYTBSA-N DSWOVBIRJNAJAF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1852 2 777.281 1 777.281 2905410.0 10.4425 -1 1856 15 780.552 1 780.552 184412000.0 12.52808 24 1858 2 780.552 1 780.552 3737350.0 13.697483333333334 24 1861 33 782.57 1 782.57 619233000.0 7.392126262626263 5 CCMSLIB00003138952 1861.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.948579 32982.2 0.0 2.57378 9.0 0.00201416 782.57 1.0 temp/specs_ms.mgf1861 1.0 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 782.568 759.578 1.0 26853316 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 782.568 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze WTJKGGKOPKCXLL-VYOBOKEXSA-N WTJKGGKOPKCXLL Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1863 54 786.6 1 786.6 2061520000.0 9.330505864197532 5 CCMSLIB00003135444 1863.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.972342 53975.5 0.0 3.8021 6.0 0.00299072 786.6 1.0 temp/specs_ms.mgf1863 1.0 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1.0 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines 1865 3 789.616 1 789.616 70661000.0 11.843022222222222 19 1869 12 792.553 1 792.553 9971670.0 7.146593055555556 4 1871 2 794.602 1 794.602 1294350.0 11.595225 -1 1874 2 796.52 1 796.52 2900540.0 12.910991666666668 -1 1875 24 796.586 1 796.586 52237300.0 11.192198611111111 5 CCMSLIB00010064819 1875.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.878044 23930.0 0.0 0.0 6.0 0.0 796.586 1.0 temp/specs_ms.mgf1875 1.0 PC(17:0/20:4); [M+H]+ C45H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 796.586 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 796.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold 1878 43 800.615 1 800.615 116097000.0 10.342756201550388 5 CCMSLIB00010090977 1878.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.879997 42940.9 0.0 2.51576 6.0 0.00201416 800.615 1.0 temp/specs_ms.mgf1878 1.0 PC(18:2/19:0); [M+H]+ C45H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 800.617 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 800.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold 1885 7 808.585 1 808.585 13519000.0 5.991038095238095 -1 1887 43 810.6 1 810.6 1232600000.0 10.219394186046513 5 CCMSLIB00003138207 1887.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.959301 42883.3 0.0 0.0 10.0 0.0 810.6 1.0 temp/specs_ms.mgf1887 1.0 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 810.6 0.0 1.0 35418598 3.0 Positive GNPS-NIST14-MATCHES 810.6 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 1888 11 812.615 1 812.615 42766100.0 6.386169696969697 5 CCMSLIB00010085793 1888.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.898718 10947.9 0.0 2.47861 6.0 0.00201416 812.615 1.0 temp/specs_ms.mgf1888 1.0 PC(18:0/20:3); [M+H]+ C46H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 812.617 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 812.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold 1890 2 815.633 1 815.633 3086400.0 13.121391666666668 19 1897 13 820.583 1 820.583 25971500.0 10.315010256410256 5 1898 13 1640.32 2 820.66 57524700.0 12.973870512820511 31 1899 3 1641.31 2 821.157 8037100.0 11.863033333333334 35 1904 20 824.623 1 824.623 23121100.0 11.226635833333331 5 1907 3 828.349 1 828.349 69502700.0 7.801155555555556 13 1909 8 2494.71 3 832.236 24482300.0 13.33019375 3 1911 3 833.537 1 833.537 3480500.0 4.980677777777777 -1 1912 47 834.601 1 834.601 631428000.0 9.151875177304964 5 CCMSLIB00010094563 1912.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.884351 46888.8 0.0 0.0 7.0 0.0 834.601 1.0 temp/specs_ms.mgf1912 1.0 PC(18:0/22:6); [M+H]+ C48H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 834.601 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 834.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold 1915 30 838.631 1 838.631 73180200.0 10.662172777777778 5 1919 3 1681.33 2 841.164 3666280.0 12.829922222222224 31 1920 9 1682.33 2 841.667 10933400.0 13.114818518518518 31 1924 4 842.668 1 842.668 2627680.0 11.654458333333332 -1 1926 3 848.619 1 848.619 1365530.0 10.466033333333334 -1 1927 11 1698.36 2 849.68 31834700.0 12.917974242424242 31 1928 3 1699.36 2 850.179 3183310.0 11.598394444444445 -1 1933 3 856.38 1 856.38 341021000.0 9.167811111111112 -1 1934 20 856.581 1 856.581 20129300.0 11.125676666666669 24 1948 20 862.631 1 862.631 28075400.0 10.528169166666666 5 1949 2 863.315 1 863.315 3936680.0 8.111766666666666 -1 1961 2 1742.39 2 871.693 3170400.0 12.702583333333331 -1 1964 2 1742.39 2 871.693 3708770.0 13.390416666666669 -1 1976 3 888.371 1 888.371 14773600.0 8.310516666666667 -1 1978 2 1786.41 2 893.704 4862640.0 11.677591666666665 -1 1981 11 1786.41 2 893.706 73544300.0 13.18304393939394 38 1986 2 903.489 1 903.489 673131.0 8.889725 -1 1992 2 1830.44 2 915.719 4246410.0 13.064958333333331 -1 2018 2 1888.48 2 944.741 1580390.0 13.351516666666669 -1 2026 2 958.413 1 958.413 6663610.0 7.81335 13 2033 4 1930.53 2 965.764 17683200.0 13.575841666666664 -1 2049 2 991.673 1 991.673 4064750.0 8.616216666666666 4 2051 2 1988.57 2 994.783 1265410.0 12.856033333333333 -1 2068 2 2076.63 2 1038.81 2211760.0 13.817833333333333 -1 2072 7 1054.3 1 1054.3 26724400.0 12.33902619047619 3 2073 10 1055.3 1 1055.3 81394100.0 12.926605 3 2074 2 1056.3 1 1056.3 2612350.0 11.62355 3 2075 4 2119.58 2 1060.29 4790570.0 13.414066666666669 -1 2079 3 1070.85 1 1070.85 1766160.0 11.747955555555556 -1 2107 2 1239.89 1 1239.89 2984280.0 8.723158333333334 -1 2108 2 1253.9 1 1253.9 2495410.0 8.644758333333332 4 2109 3 1267.92 1 1267.92 5162630.0 9.071422222222225 4 2112 3 1281.93 1 1281.93 5202040.0 9.202016666666664 4 2113 2 1291.92 1 1291.92 2204240.0 9.182316666666669 4 2120 2 1431.91 1 1431.91 5705660.0 5.484775 -1 2130 8 1492.13 1 1492.13 9100380.0 11.311558333333334 2 2132 24 1516.13 1 1516.13 137264000.0 10.831427083333333 2 2133 3 1517.14 1 1517.14 43273900.0 11.405755555555556 2 2136 4 1530.16 1 1530.16 3753830.0 10.8072625 2 2139 2 1540.13 1 1540.13 3391640.0 8.769291666666668 -1 2140 5 1542.14 1 1542.14 18381600.0 8.91874 2 2141 27 1544.16 1 1544.16 243788000.0 11.066324074074076 2 2142 2 3107.28 2 1554.14 2175640.0 11.919925 -1 2143 6 1554.16 1 1554.16 6834080.0 10.873138888888889 2 2144 11 1558.18 1 1558.18 14413300.0 10.884784848484848 2 2145 22 1568.16 1 1568.16 139558000.0 10.613124242424242 2 2146 14 1570.18 1 1570.18 119072000.0 11.82900476190476 2 2147 2 1578.16 1 1578.16 2123210.0 10.964325 -1 2148 2 1579.16 1 1579.16 2729510.0 10.893791666666669 35 2149 2 1580.17 1 1580.17 2331690.0 10.852666666666668 35 2150 4 1582.18 1 1582.18 4628780.0 10.511304166666667 2 2152 11 1592.16 1 1592.16 34438900.0 9.983245454545454 2 2153 17 1594.18 1 1594.18 68233800.0 10.85468725490196 2 2154 11 1596.19 1 1596.19 61697900.0 11.415601515151517 2 2155 3 1618.17 1 1618.17 5199470.0 9.318816666666663 2 2156 18 1620.19 1 1620.19 54655500.0 10.85593888888889 2 2158 7 1644.19 1 1644.19 10284200.0 10.235385714285714 2 2159 2 1645.2 1 1645.2 3563180.0 11.032408333333333 -1 nf_output/clustering/0000755000000000000000000000000014572074175013772 5ustar rootrootnf_output/clustering/specs_ms.mgf0000644000000000000000000122302014572074175016301 0ustar rootrootBEGIN IONS SCANS=1 PEPMASS=200.09801 CHARGE=1 COLLISION_ENERGY=0.0 55.935001 223.115997 57.285999 10.066 79.870003 103.109001 128.951004 392.423004 146.960999 102.809998 155.069 145.893997 156.009995 297.019012 158.059998 475.308014 END IONS BEGIN IONS SCANS=2 PEPMASS=200.164 CHARGE=1 COLLISION_ENERGY=0.0 67.055 209.955994 69.070999 127.612 71.050003 95.607002 81.07 481.661011 85.065002 177.966995 95.085999 470.186005 128.951004 57.021999 147.074005 221.059998 156.011002 21.783001 165.126999 118.488998 END IONS BEGIN IONS SCANS=3 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=4 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=5 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=6 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=7 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=8 PEPMASS=202.086 CHARGE=1 COLLISION_ENERGY=0.0 56.278999 106.154999 60.040001 78.537003 69.653 90.378998 73.719002 82.990997 95.013 662.71698 113.586998 87.375 116.962997 155.602005 134.973999 194.802994 172.567001 81.608002 179.0 273.480988 END IONS BEGIN IONS SCANS=9 PEPMASS=202.086 CHARGE=1 COLLISION_ENERGY=0.0 51.271 84.853996 61.110001 54.473 72.938004 147.740005 83.902 54.852001 132.968994 68.797997 143.072998 143.595993 160.076004 876.213013 160.375 61.811001 179.0 211.134003 END IONS BEGIN IONS SCANS=10 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=11 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=12 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=13 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=14 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=15 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=16 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=17 PEPMASS=203.179 CHARGE=1 COLLISION_ENERGY=0.0 81.07 318.548004 95.085999 460.05899 119.085999 408.063995 133.100998 321.743988 147.117004 661.359009 161.132996 274.433014 END IONS BEGIN IONS SCANS=18 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=19 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=20 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=21 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=22 PEPMASS=205.097 CHARGE=1 COLLISION_ENERGY=0.0 55.077 17.208 57.070999 18.993999 84.959999 21.454 91.055 42.243 120.081001 493.423004 132.080994 96.422997 144.080994 91.098 146.059998 553.721008 149.022995 239.386993 171.014008 223.320999 END IONS BEGIN IONS SCANS=23 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=24 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=25 PEPMASS=205.19501 CHARGE=1 COLLISION_ENERGY=0.0 93.07 376.239014 107.085999 450.665985 109.101997 435.085999 121.100998 445.901001 123.116997 697.437012 135.117004 782.364014 END IONS BEGIN IONS SCANS=26 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=27 PEPMASS=206.08099 CHARGE=1 COLLISION_ENERGY=0.0 63.004002 30.641001 90.947998 31.914 92.050003 33.682999 116.053001 167.121002 132.080994 164.412003 146.059998 109.161003 159.067993 207.106995 160.076004 1773.719971 175.035004 1035.214966 END IONS BEGIN IONS SCANS=28 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=29 PEPMASS=207.032 CHARGE=1 COLLISION_ENERGY=0.0 57.07 336.515991 69.07 155.035004 73.046997 527.156006 89.059998 447.878998 91.057999 608.83197 95.085999 181.423004 152.087006 43.895 167.679993 31.938 223.063004 545.059998 END IONS BEGIN IONS SCANS=30 PEPMASS=207.073 CHARGE=1 COLLISION_ENERGY=0.0 55.055 93.786003 57.070999 176.546005 89.059998 492.845001 109.028999 99.801003 121.028 44.669998 134.059998 168.826004 161.059998 198.432999 162.054993 446.755005 179.016998 154.350998 END IONS BEGIN IONS SCANS=31 PEPMASS=207.159 CHARGE=1 COLLISION_ENERGY=0.0 55.033001 721.377014 57.070999 1626.399048 89.059998 4548.967773 101.096001 595.590027 115.963997 186.235001 116.963997 537.474976 133.070007 424.436005 135.014008 293.899994 177.065994 201.371002 179.0 1041.11499 189.067993 248.203995 END IONS BEGIN IONS SCANS=32 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=33 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=34 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=35 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=36 PEPMASS=208.944 CHARGE=1 COLLISION_ENERGY=0.0 51.561001 31.993 51.917 33.004002 56.856998 30.879 93.055 26.836 123.024002 158.848999 135.022995 357.843994 153.033997 68.522003 167.917999 313.528992 168.925003 32.98 185.927994 1835.13501 END IONS BEGIN IONS SCANS=37 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=38 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=39 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=40 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=41 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=42 PEPMASS=211.08701 CHARGE=1 COLLISION_ENERGY=0.0 52.77 267.875 69.07 144.813004 70.066002 938.518005 86.097 1122.512939 98.059998 210.141006 123.081001 1048.730957 153.091003 911.252991 168.080994 144.983002 169.076004 1689.055054 175.147995 18.996 183.149994 100.724998 END IONS BEGIN IONS SCANS=43 PEPMASS=211.142 CHARGE=1 COLLISION_ENERGY=0.0 52.779999 72.816002 69.070999 81.169998 70.065002 4044.340088 86.097 3716.250977 98.059998 1102.286011 114.092003 450.558014 138.128006 509.774994 155.154007 239.654999 182.084 141.873001 END IONS BEGIN IONS SCANS=44 PEPMASS=211.133 CHARGE=1 COLLISION_ENERGY=0.0 70.066002 155.218994 71.050003 129.863007 86.097 189.332993 111.044998 192.919006 123.081001 1029.732056 125.096001 151.582001 151.112 151.352005 END IONS BEGIN IONS SCANS=45 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=46 PEPMASS=212.164 CHARGE=1 COLLISION_ENERGY=0.0 67.055 204.440994 69.070999 112.060997 81.07 318.56601 83.085999 249.050003 93.07 292.510986 149.132996 345.608002 159.117004 84.108002 166.158997 158.039001 167.143005 61.617001 END IONS BEGIN IONS SCANS=47 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=48 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=49 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=50 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=51 PEPMASS=214.09 CHARGE=1 COLLISION_ENERGY=0.0 53.039001 1267.009033 57.070999 701.771973 72.081001 162.425995 77.039001 446.588989 95.050003 2512.556885 105.044998 1411.274048 139.632004 1.782 141.001007 6450.875977 148.681 11.854 157.339996 1.74 END IONS BEGIN IONS SCANS=52 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=53 PEPMASS=214.17999 CHARGE=1 COLLISION_ENERGY=0.0 67.055 183.75 69.070999 152.966995 81.07 334.394989 83.085999 144.731003 95.085999 749.495972 109.101997 175.266998 141.0 28.799 161.132996 212.100006 169.063995 18.496 END IONS BEGIN IONS SCANS=54 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=55 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=56 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=57 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=58 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=59 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=60 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=61 PEPMASS=217.108 CHARGE=1 COLLISION_ENERGY=0.0 50.876999 15.232 55.055 2302.646973 60.081001 41.279999 83.050003 4166.701172 89.059998 2264.98291 101.059998 3319.865967 111.043999 12324.219727 155.070007 17083.039062 161.061996 34.807999 173.080994 8799.666016 199.095993 112.355003 END IONS BEGIN IONS SCANS=62 PEPMASS=217.957 CHARGE=1 COLLISION_ENERGY=0.0 50.763 8.379 52.887001 6.945 58.960999 8.402 59.206001 8.654 86.214996 8.062 111.043999 47.630001 112.047997 76.686996 156.074005 80.593002 166.945999 2454.48291 184.955994 1252.885986 END IONS BEGIN IONS SCANS=63 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=64 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=65 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=66 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=67 PEPMASS=219.138 CHARGE=1 COLLISION_ENERGY=0.0 55.055 57.889999 79.055 180.261993 91.055 59.979 93.07 438.246002 95.068001 159.662003 121.065002 568.341003 148.052002 330.415009 END IONS BEGIN IONS SCANS=68 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=69 PEPMASS=220.097 CHARGE=1 COLLISION_ENERGY=0.0 50.153999 133.016006 50.521 161.188995 53.115002 98.356003 55.935001 26.024 88.748001 98.042999 120.612999 111.408997 134.059998 49.623001 146.059998 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184.182999 10.753 198.029999 6.9 217.820007 76.622002 END IONS BEGIN IONS SCANS=504 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=505 PEPMASS=307.108 CHARGE=1 COLLISION_ENERGY=0.0 58.339001 13.861 61.561001 17.400999 61.891998 35.459 76.987 14.54 81.335999 15.806 90.476997 14.084 128.352005 15.633 156.882004 18.450001 197.011993 28.843 214.985992 120.578003 217.332001 80.435997 219.091995 173.162994 229.001999 219.332001 247.087006 1776.682983 255.880997 327.60199 END IONS BEGIN IONS SCANS=506 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=507 PEPMASS=307.15701 CHARGE=1 COLLISION_ENERGY=0.0 52.943001 33.778999 57.070999 22.565001 67.055 30.254 69.07 20.247999 81.070999 32.477001 95.085999 42.221001 121.101997 17.407 197.011993 359.43399 198.990997 230.167999 213.007004 544.341003 214.985992 744.955994 217.311005 111.665001 229.001007 1340.604004 END IONS BEGIN IONS SCANS=508 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS 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247.205002 357.307007 275.200989 168.255005 286.921997 250.623001 END IONS BEGIN IONS SCANS=527 PEPMASS=310.31 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 431.321991 69.07 562.116028 81.07 266.108002 83.085999 594.192993 97.100998 435.944 135.117004 217.177002 145.186996 33.993999 163.147995 19.983999 163.929001 29.490999 172.315994 48.411999 217.223007 11.477 219.210007 5.504 226.216003 6.136 268.299988 5.26 END IONS BEGIN IONS SCANS=528 PEPMASS=311.069 CHARGE=1 COLLISION_ENERGY=0.0 68.050003 26.559999 70.066002 21.566999 125.070999 18.618999 126.865997 16.829 134.042007 98.526001 141.994995 46.395 166.042999 58.950001 187.016998 70.563004 195.022003 113.543999 211.016006 62.887001 224.996002 106.285004 227.011002 104.358002 267.07901 653.799011 281.05899 227.145004 283.074005 139.955002 END IONS BEGIN IONS SCANS=529 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=530 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=531 PEPMASS=0.0 CHARGE=0 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892.857971 71.085999 7538.222168 83.085999 222.403 85.101997 4474.050781 97.100998 293.015991 158.059998 6.43 172.067993 30.997 175.675003 26.632 185.067993 27.992001 217.604996 3.132 217.789001 29.218 221.468002 1498.545044 256.002991 1.737 END IONS BEGIN IONS SCANS=542 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=543 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=544 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=545 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=546 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=547 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=548 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=549 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=550 PEPMASS=315.134 CHARGE=1 COLLISION_ENERGY=0.0 54.195999 31.066999 57.212002 18.35 71.872002 20.257 85.702003 35.712002 103.786003 35.791 117.862 33.193001 135.044006 45.523998 151.039001 131.276993 185.070999 267.494995 211.085999 324.622986 216.964996 323.522003 239.082001 178.054001 247.085999 267.098999 265.095001 73.585999 END IONS BEGIN IONS SCANS=551 PEPMASS=315.134 CHARGE=1 COLLISION_ENERGY=0.0 53.499001 37.504002 63.555 19.707001 71.894997 20.915001 85.769997 20.924999 93.231003 20.365 98.889999 19.843 122.796997 19.709999 133.404999 13.148 156.089996 20.041 191.957001 24.715 199.104004 77.817001 210.091003 52.41 221.479004 216.597 227.117004 769.713989 240.089005 335.799988 255.113007 835.679993 269.127991 306.928986 272.115997 73.894997 END IONS BEGIN IONS SCANS=552 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=553 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=554 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=555 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=556 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=557 PEPMASS=316.21201 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 86.005997 84.081001 222.554001 85.065002 247.328003 102.092003 1834.737061 115.039001 377.015991 123.116997 506.5 159.065002 899.395996 176.091995 846.127991 184.169998 12.593 216.123001 3252.572021 219.919006 11.555 221.026001 27.495001 221.459 350.118988 260.148987 10.926 END IONS BEGIN IONS SCANS=558 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=559 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=560 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=561 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=562 PEPMASS=318.09698 CHARGE=1 COLLISION_ENERGY=0.0 50.285999 12.375 67.018997 29.025999 85.802002 8.097 117.803001 9.308 132.957993 9.061 135.044006 87.050003 198.054993 163.117004 199.063004 146.311996 212.070007 174.951004 213.078003 346.101013 240.065002 591.127991 268.061005 111.004997 269.067993 215.035995 END IONS BEGIN IONS SCANS=563 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264.084991 21.622999 279.268005 19.299999 289.252014 21.569 295.56601 17.621 END IONS BEGIN IONS SCANS=589 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=590 PEPMASS=325.241 CHARGE=1 COLLISION_ENERGY=0.0 55.055 152.072998 69.07 543.382019 83.085999 234.770004 95.085999 188.889008 109.100998 237.292999 121.100998 352.641998 135.117004 258.290009 175.056 126.102997 189.005005 31.570999 221.490997 190.100998 255.173996 36.002998 269.131012 29.683001 272.200989 30.072001 273.18399 91.457001 END IONS BEGIN IONS SCANS=591 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=592 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=593 PEPMASS=326.37799 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 11133.378906 69.068001 1250.334961 71.085999 8515.196289 83.085999 548.789978 85.100998 4781.587891 98.985001 712.911987 216.815994 50.819 218.363007 1.854 218.542999 2.949 221.468002 455.580994 229.324997 6.71 284.29599 1.41 303.210999 809.265015 END 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57.308998 57.07 193.559006 70.579002 44.495998 71.085999 153.746002 74.060997 1154.397949 100.725998 45.202 192.429001 42.161999 198.815002 19.672001 200.973999 41.867001 221.447998 106.819 231.781998 25.965 END IONS BEGIN IONS SCANS=775 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=776 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=777 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=778 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=779 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=780 PEPMASS=369.26401 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 176.261002 99.081001 112.625 109.100998 184.975998 121.100998 366.084015 123.116997 193.531998 127.075996 132.468994 163.147995 108.218002 165.126999 233.927994 177.128006 53.797001 195.138 37.894001 221.492004 87.255997 275.200012 11.369 293.210999 24.695 303.20401 6.4 315.231995 5.671 333.240997 7.572 END IONS BEGIN IONS SCANS=781 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242.421005 303.210999 28.041 350.891998 4.27 END IONS BEGIN IONS SCANS=787 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=788 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=789 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=790 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=791 PEPMASS=371.31601 CHARGE=2 COLLISION_ENERGY=0.0 56.964001 215.852997 81.070999 68.236 86.097 276.65799 91.057999 134.378998 120.057999 546.405029 123.116997 229.141006 163.526993 16.205 181.968994 18.846001 184.072998 1692.152954 216.770996 100.282997 221.481003 291.966003 264.268005 775.135986 285.009003 55.834999 303.203003 162.589005 338.860992 16.830999 340.319 109.931999 353.09201 29.18 415.778992 17.698999 439.898987 17.608999 END IONS BEGIN IONS SCANS=792 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=793 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=794 PEPMASS=0.0 CHARGE=0 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12.455 91.055 449.270996 126.887001 11.641 129.070007 36.661999 150.041 10.398 162.054993 19.452 214.085999 612.229004 215.093994 754.406006 217.759995 205.992004 242.080994 216.220993 243.089005 1620.203003 285.100006 315.911987 316.134003 16.622999 330.148987 141.365005 334.143005 20.476 340.132996 18.926001 END IONS BEGIN IONS SCANS=802 PEPMASS=376.15399 CHARGE=1 COLLISION_ENERGY=0.0 55.019001 13.914 67.325996 26.417999 91.055 226.427994 110.039001 28.284 129.070007 368.898987 167.085999 79.766998 171.080994 227.050003 185.095993 583.666992 195.080994 136.177002 213.091003 183.438004 228.065994 251.957993 242.080994 51.169998 243.089005 183.802002 292.134003 165.207993 303.191986 73.663002 306.148987 68.197998 316.13501 91.905998 END IONS BEGIN IONS SCANS=803 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=804 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=805 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=806 PEPMASS=0.0 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89.059998 722.723999 133.085999 212.544998 148.737 19.732 156.317001 19.57 184.074005 75.178001 195.123001 269.359985 221.477997 108.808998 229.662003 27.804001 250.632996 22.759001 END IONS BEGIN IONS SCANS=824 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=825 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=826 PEPMASS=381.159 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 41.063999 85.028999 50.300999 91.055 503.123993 113.059998 34.900002 125.059998 43.085999 137.095993 25.438 195.138 76.938004 219.889008 50.285999 221.488998 56.185001 237.147995 26.865 263.082001 842.888977 275.083008 54.575001 END IONS BEGIN IONS SCANS=827 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=828 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=829 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=830 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=831 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=832 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=833 PEPMASS=381.29901 CHARGE=1 COLLISION_ENERGY=0.0 55.055 170.860001 69.070999 505.45401 81.07 351.028992 83.085999 421.231995 95.085999 441.498993 97.101997 201.945007 135.117004 99.014999 148.649002 21.913 189.005997 10.093 216.218002 27.594 216.979004 194.248001 221.473999 14.511 247.242004 28.648001 265.252991 63.501999 299.149994 2.505 303.20401 117.217003 END IONS BEGIN IONS SCANS=834 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=835 PEPMASS=382.16501 CHARGE=1 COLLISION_ENERGY=0.0 70.947998 16.601999 91.055 703.36499 92.057999 11.059 105.033997 40.012001 117.07 77.167 145.065002 54.990002 204.065994 289.449005 216.065002 296.382996 217.037994 230.112 220.061005 291.579987 230.080994 145.399002 259.084015 546.187988 303.196991 43.094002 304.132996 91.138 322.144012 29.056999 332.127991 617.307007 334.144012 33.966 END IONS BEGIN IONS SCANS=836 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=837 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=838 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=839 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=840 PEPMASS=383.24301 CHARGE=1 COLLISION_ENERGY=0.0 57.034 171.511002 69.065002 235.367996 71.085999 1142.296021 99.081001 464.321991 109.100998 195.235992 135.106995 158.617004 137.115997 428.572998 165.128006 422.493011 181.095001 514.596008 193.121994 262.859985 221.154007 238.001007 249.149002 84.374001 255.121994 93.652 267.158997 108.766998 279.158997 26.518999 285.169006 29.188 303.201996 31.556999 316.59201 4.984 END IONS BEGIN IONS SCANS=841 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=842 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=843 PEPMASS=384.159 CHARGE=1 COLLISION_ENERGY=0.0 50.268002 7.178 54.382999 5.434 91.055 375.897003 96.037003 7.984 97.100998 5.527 105.07 99.718002 126.745003 5.37 173.686996 4.952 184.074005 7.952 218.136993 33.611 222.091003 61.877998 238.085999 89.933998 250.085999 335.26001 264.10199 129.701004 265.109985 564.629028 293.105011 37.929001 298.122986 31.346001 326.117004 100.651001 328.169006 28.128 340.132996 28.462999 END IONS BEGIN IONS SCANS=844 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=845 PEPMASS=384.32501 CHARGE=2 COLLISION_ENERGY=0.0 55.122002 30.98 60.081001 25.871 86.097 202.412003 107.605003 25.834999 108.623001 29.735001 125.0 40.692001 170.292999 34.91 184.072998 1243.05896 192.052994 29.42 217.485992 171.447006 221.492996 186.712006 250.117004 26.938999 261.996002 25.282 262.252991 320.526001 264.268005 238.921997 END IONS BEGIN IONS SCANS=846 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=847 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=848 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=849 PEPMASS=385.259 CHARGE=1 COLLISION_ENERGY=0.0 57.034 141.406998 69.067001 352.436005 71.085999 850.349976 99.081001 447.023987 109.095001 499.01001 121.100998 569.135986 137.095993 496.256012 149.132004 167.798996 165.098999 216.125 218.820999 74.311996 219.554993 58.244999 221.001999 170.531998 221.498993 46.534 251.164001 303.828003 257.139008 19.691999 298.970001 18.253 331.223999 16.132 END IONS BEGIN IONS SCANS=850 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=851 PEPMASS=386.13901 CHARGE=1 COLLISION_ENERGY=0.0 57.875 10.78 58.181999 6.916 60.758999 25.124001 81.841003 11.945 91.055 922.487 105.068001 180.867996 117.07 77.540001 131.085007 36.972 169.100998 56.611 184.074997 95.768997 200.070999 126.066002 212.070999 169.404999 240.065994 287.199005 252.065002 125.274002 267.089996 175.645004 268.059998 219.945999 312.127991 147.789001 325.109985 15.794 326.118011 18.007999 330.148987 144.636002 END IONS BEGIN IONS SCANS=852 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=853 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=854 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=855 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=856 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=857 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=858 PEPMASS=388.15399 CHARGE=1 COLLISION_ENERGY=0.0 51.182999 29.035999 57.995998 17.224001 59.061001 51.764999 61.991001 30.115999 91.054001 1502.890991 105.07 138.147003 117.07 71.985001 119.085999 26.389 129.070007 28.978001 176.070999 239.807007 214.085999 742.84198 236.070999 344.940002 241.110001 282.881989 242.080994 731.036011 269.104004 719.400024 270.075989 1896.270996 312.101013 155.039993 326.117004 213.151993 327.125 2535.341064 342.14801 38.699001 355.119995 406.704987 360.157013 31.507999 END IONS BEGIN IONS SCANS=859 PEPMASS=388.15399 CHARGE=1 COLLISION_ENERGY=0.0 55.505001 17.945 60.167999 13.052 77.648003 13.391 86.168999 14.525 91.055 197.432007 105.07 22.07 159.117004 42.472 198.091003 18.982 220.358002 52.188 226.085999 115.977997 241.104004 319.377991 254.080994 208.169998 269.105011 582.718994 270.112 118.442001 328.131989 46.549999 330.112 44.560001 332.165009 22.079 345.136993 56.056 END IONS BEGIN IONS SCANS=860 PEPMASS=388.155 CHARGE=1 COLLISION_ENERGY=0.0 76.433998 19.173 79.981003 15.924 91.055 591.098999 105.07 76.424004 131.085007 29.197001 167.085007 110.863998 169.100998 19.301001 195.080002 23.018 221.608994 48.791 228.065002 103.971001 240.065002 18.844999 251.093994 121.527 279.088989 222.888 324.139008 36.153999 327.125 37.290001 328.132996 42.041 342.148987 310.872986 END IONS BEGIN IONS SCANS=861 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=862 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=863 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=864 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=865 PEPMASS=390.134 CHARGE=1 COLLISION_ENERGY=0.0 50.332001 13.196 51.633999 5.615 58.196999 7.083 91.055 855.762024 107.050003 1415.024048 117.07 88.910004 121.065002 27.874001 145.065002 168.929001 162.054993 78.291 200.070007 533.440979 228.067993 322.722992 250.085999 314.247986 256.065002 1901.415039 258.075989 73.586998 278.080994 147.395004 284.091003 856.794006 316.134003 66.662003 329.104004 134.209 330.112 101.185997 344.127991 422.924988 348.122986 55.493999 END IONS BEGIN IONS SCANS=866 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=867 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=868 PEPMASS=390.17001 CHARGE=1 COLLISION_ENERGY=0.0 52.398998 34.702999 53.987999 10.259 56.644001 11.781 89.535004 38.792999 91.055 529.958008 105.056 50.814999 146.059998 42.428001 197.082993 104.873001 211.078995 263.471008 221.082993 188.192993 225.078995 155.936005 239.093994 727.315002 240.067001 436.527008 297.11499 81.289001 312.138 95.032997 316.132996 95.231003 330.148987 73.114998 340.132996 1232.504028 358.144012 1128.970947 END IONS BEGIN IONS SCANS=869 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=870 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=871 PEPMASS=391.297 CHARGE=1 COLLISION_ENERGY=0.0 67.498001 42.942001 81.07 86.328003 94.894997 29.469999 96.044998 1152.33606 105.797997 31.431 125.096001 29.577 170.117004 35.365002 205.585007 19.021999 212.164001 23.388 217.494003 126.632004 218.705002 147.546997 233.494995 43.207001 279.233002 36.577 303.209015 47.672001 END IONS BEGIN IONS SCANS=872 PEPMASS=392.14899 CHARGE=1 COLLISION_ENERGY=0.0 51.542 16.707001 57.034 79.922997 91.055 659.669983 96.044998 60.534 117.07 163.498001 119.088997 62.286999 135.080994 630.299011 174.087997 308.795013 202.085999 459.44101 228.065994 67.746002 230.080994 1048.5 240.065994 215.494003 258.075989 1218.345947 283.084015 63.716 303.212006 33.022999 306.148987 36.043999 328.132996 278.623993 356.127991 161.320007 360.149994 25.705 END IONS BEGIN IONS SCANS=873 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=874 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=875 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=876 PEPMASS=393.15302 CHARGE=1 COLLISION_ENERGY=0.0 53.818001 7.257 57.034 26.844999 60.734001 5.51 91.055 181.677002 92.057999 68.738998 117.07 37.304001 135.080994 137.391998 136.084 81.394997 202.087006 73.360001 203.089005 87.456001 230.080994 165.904999 231.084 227.389008 258.075989 217.074997 259.07901 350.160004 314.112 21.959 329.136993 104.921997 END IONS BEGIN IONS SCANS=877 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=878 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=879 PEPMASS=394.16501 CHARGE=1 COLLISION_ENERGY=0.0 50.338001 20.18 51.23 16.027 54.921001 15.694 58.151001 34.469002 91.055 820.429993 105.055 97.199997 129.070007 264.350006 134.072998 49.452999 135.080994 34.535 162.054993 29.601999 230.080994 369.070007 242.080994 525.541992 243.089005 158.757996 258.10199 196.845993 261.098999 253.380005 285.098999 1021.297974 302.153015 139.770004 330.14801 318.391998 334.144012 97.374001 348.158997 137.542999 358.144012 635.982971 END IONS BEGIN IONS SCANS=880 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=881 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=882 PEPMASS=394.353 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 1125.119019 71.085999 915.807983 85.101997 438.269012 89.059998 1971.463989 107.07 140.546997 133.085999 825.197998 151.097 48.223999 177.112 95.676003 195.123001 854.562012 216.845001 49.759998 221.481003 270.871002 233.434006 18.99 265.382996 10.853 303.205994 30.201 END IONS BEGIN IONS SCANS=883 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=884 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=885 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=886 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=887 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=888 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=889 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=890 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=891 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=892 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=893 PEPMASS=398.76199 CHARGE=2 COLLISION_ENERGY=0.0 55.984001 56.532001 65.066002 26.033001 86.097 283.639008 125.0 36.941002 134.701004 38.969002 141.268997 44.560001 162.554001 36.534 184.072998 98.711998 217.149002 223.078003 221.487 162.412994 261.985992 26.313999 303.197998 46.763 319.194 475.897003 320.197998 29.129999 322.408997 41.953999 337.204987 231.401993 380.303009 60.370998 END IONS BEGIN IONS SCANS=894 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=895 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=896 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=897 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=898 PEPMASS=399.31 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 79.156998 69.07 247.649994 81.07 82.336998 83.085999 255.714005 95.085999 211.944 97.101997 180.147003 135.117004 126.804001 149.132996 73.199997 184.072998 19.055 215.382996 13.634 221.477997 47.150002 247.242996 74.352997 265.252014 123.579002 303.201996 41.652 339.290009 232.115005 END IONS BEGIN IONS SCANS=899 PEPMASS=399.34698 CHARGE=1 COLLISION_ENERGY=0.0 55.055 63.987999 57.070999 245.375 71.085999 584.635986 85.101997 252.404007 101.059998 436.175995 111.043999 413.914001 129.054993 419.665985 147.065002 199.035004 161.917999 21.443001 219.296005 153.834 221.453995 84.010002 224.891006 18.905001 281.687012 25.962999 END IONS BEGIN IONS SCANS=900 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=901 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=902 PEPMASS=400.26901 CHARGE=1 COLLISION_ENERGY=0.0 69.07 64.139999 71.085999 392.93399 99.081001 141.067993 109.100998 138.145004 135.117004 78.523003 165.126999 193.852997 181.121994 151.839996 184.074005 60.282001 221.154007 66.622002 255.121994 105.596001 285.170013 38.027 347.221008 2.031 365.231995 66.167999 370.246002 18.99 370.742004 18.77 END IONS BEGIN IONS SCANS=903 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=904 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=905 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=906 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=907 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=908 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=909 PEPMASS=402.285 CHARGE=1 COLLISION_ENERGY=0.0 55.055 10.356 69.070999 125.425003 71.085999 487.559998 99.081001 116.637001 109.101997 152.029007 121.100998 231.542999 137.095993 115.209999 163.147995 46.412998 183.102005 82.955002 193.121994 43.382 195.138 72.529999 239.128006 35.712002 251.164001 112.356003 257.138 53.573002 269.174988 81.788002 303.221008 34.846001 321.240997 6.031 329.031006 8.549 331.22699 7.754 END IONS BEGIN IONS SCANS=910 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=911 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=912 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=913 PEPMASS=404.14899 CHARGE=1 COLLISION_ENERGY=0.0 58.066002 44.488998 62.293999 15.815 62.959 15.01 91.055 1404.69104 105.064003 206.315002 117.07 81.985001 147.080002 28.733999 162.054993 41.577 214.085999 400.233002 215.089996 195.328003 230.080994 460.76001 242.080994 687.203003 258.075989 674.695007 270.075989 2120.503906 280.061005 495.385986 286.071014 868.143005 298.080994 207.522003 343.118988 180.404007 348.156006 46.307999 358.144012 432.613007 371.11499 130.753998 END IONS BEGIN IONS SCANS=914 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=915 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=916 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=917 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=918 PEPMASS=406.74799 CHARGE=2 COLLISION_ENERGY=0.0 57.034 429.778992 71.077003 697.140991 86.097 4647.731934 91.055 178.501007 95.110001 260.625 125.0 1087.167969 163.014999 1439.599976 181.026001 234.873993 184.072998 560.013 216.964005 193.932007 237.057007 118.351997 255.074997 181.705002 256.031006 130.278 303.201996 313.436005 329.177002 521.442017 331.13501 461.587006 333.151001 1504.147949 335.166992 5452.225098 336.170013 665.09198 389.157013 12.953 446.22699 0.333 448.074005 0.145 478.32901 4042.196045 479.332001 678.35498 502.328003 377.351013 503.332001 5.471 521.807983 0.499 522.703003 0.236 593.630981 0.614 638.453003 0.586 END IONS BEGIN IONS SCANS=919 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=920 PEPMASS=407.74799 CHARGE=2 COLLISION_ENERGY=0.0 57.070999 206.330002 64.098999 55.973 86.097 1136.834961 89.059998 123.403999 95.085999 74.665001 125.0 179.938995 163.016006 228.468002 174.990005 150.697998 184.072998 780.570984 189.005997 352.924011 218.957001 31.278999 221.483994 568.841003 267.256989 24.853001 277.346008 16.181999 303.212006 49.679001 307.354004 18.903 335.165985 29.172001 336.174011 12.702 337.169006 15.308 478.32901 662.937988 END IONS BEGIN IONS SCANS=921 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=922 PEPMASS=408.36801 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 91.234001 74.996002 44.023998 82.109001 48.441002 89.059998 705.835022 126.474998 45.969002 131.108994 47.646999 133.085999 121.976997 195.123001 349.487 212.151993 42.334 221.470993 232.281006 257.563995 58.776001 END IONS BEGIN IONS SCANS=923 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=924 PEPMASS=409.17499 CHARGE=1 COLLISION_ENERGY=0.0 52.102001 29.608999 54.237999 20.302 85.280998 22.216999 86.097 120.254997 91.055 160.141998 92.057999 55.938999 114.174004 22.778999 217.233994 55.630001 221.513 57.917 242.080002 161.582001 243.084 183.175995 257.079987 43.757 266.128998 48.915001 314.817993 29.195 331.14801 80.037003 357.131989 52.814999 358.134003 27.691999 359.143005 632.471985 END IONS BEGIN IONS SCANS=925 PEPMASS=409.25601 CHARGE=1 COLLISION_ENERGY=0.0 63.793999 23.141001 64.917 30.49 76.805 37.431 85.561996 29.823999 86.097 149.962006 102.310997 49.437 144.304001 30.827 161.100998 19.523001 162.707993 17.834999 184.052002 78.538002 218.636002 107.003998 237.145996 33.256001 249.182999 42.592999 271.779999 35.606998 293.171997 735.888 303.20401 182.830994 311.182007 220.410004 336.807007 57.778 END IONS BEGIN IONS SCANS=926 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=927 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=928 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=929 PEPMASS=410.16 CHARGE=1 COLLISION_ENERGY=0.0 52.417 34.387001 64.347 23.436001 91.055 162.363998 105.07 24.358999 107.051003 13.508 133.065002 196.317001 186.091995 114.807999 214.085999 170.697006 217.889008 174.509995 230.080994 80.083 246.076004 76.810997 260.09201 310.951996 274.071991 66.649002 278.10199 340.02301 344.127991 22.610001 346.144012 20.122 END IONS BEGIN IONS SCANS=930 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=931 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=932 PEPMASS=411.035 CHARGE=1 COLLISION_ENERGY=0.0 51.360001 17.976 57.279999 9.999 68.998001 37.115002 70.732002 12.894 76.650002 10.019 86.097 68.553001 116.709 13.441 137.024002 183.022003 169.548004 14.69 181.011993 20.622 217.095001 75.474998 218.556 90.653 219.029007 115.704002 295.02301 100.893997 309.040009 71.128998 323.018005 109.533997 337.035004 176.289001 341.028992 87.030998 355.044006 58.931999 365.028992 520.827026 END IONS BEGIN IONS SCANS=933 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=934 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=935 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=936 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=937 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=938 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=939 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=940 PEPMASS=414.19101 CHARGE=1 COLLISION_ENERGY=0.0 63.984001 12.093 71.028 2.435 86.097 4.591 91.055 195.686005 123.116997 11.004 124.805 8.613 147.080994 8.093 149.059998 8.838 150.737 7.602 216.065994 256.881012 217.074005 52.855 218.138 54.432999 230.080994 132.082001 259.084015 444.972992 267.122986 40.026001 316.096985 22.231001 317.102997 15.073 332.127014 370.397003 350.139008 303.279999 END IONS BEGIN IONS SCANS=941 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=942 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=943 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=944 PEPMASS=415.20901 CHARGE=1 COLLISION_ENERGY=0.0 53.528 9.733 57.070999 14.781 59.973999 15.175 86.097 86.161003 91.055 113.554001 104.107002 99.183998 119.085999 4909.676758 133.065002 82.611 184.074005 181.740997 188.106995 29.025 214.087006 16.141001 216.869003 41.782001 219.156006 43.202 275.080994 16.134001 292.31601 8.607 303.115997 56.667999 316.132996 18.635 331.144012 18.667 341.128998 61.576 359.139008 80.492996 373.153015 5.421 END IONS BEGIN IONS SCANS=945 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=946 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=947 PEPMASS=416.228 CHARGE=1 COLLISION_ENERGY=0.0 52.494999 30.176001 81.07 180.671997 84.081001 83.763 87.767998 23.966 102.092003 83.102997 123.116997 432.497986 145.050003 32.995998 159.065002 293.809998 202.106995 413.13501 216.123001 1001.237 221.470993 174.923004 242.139999 36.548 268.415009 10.016 295.117004 28.733999 303.326996 13.334 328.747009 11.055 END IONS BEGIN IONS SCANS=948 PEPMASS=416.26401 CHARGE=1 COLLISION_ENERGY=0.0 55.055 6.634 57.036999 68.357002 58.716999 10.162 69.070999 108.726997 85.028999 54.743 119.085999 228.595993 120.088997 140.436996 125.072998 74.491997 167.143005 893.708008 187.097 74.957001 195.138 137.431 250.257004 1.51 256.096985 26.820999 END IONS BEGIN IONS SCANS=949 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=950 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=951 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=952 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=953 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=954 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=955 PEPMASS=418.74799 CHARGE=2 COLLISION_ENERGY=0.0 58.877998 26.218 71.07 589.179993 72.938004 41.453999 86.097 3873.314941 91.038002 238.414993 95.085999 93.198997 125.0 1029.614014 163.016006 1225.121948 181.024002 222.802002 184.074005 445.846008 217.195007 52.342999 217.955994 111.209 221.505005 332.291992 241.067001 12.451 296.089996 12.481 302.997009 2.85 303.203003 364.238007 329.175995 12.544 357.148987 230.007004 358.169006 41.854 359.165985 2350.01001 360.169006 75.792999 386.138 15.347 387.141998 30.327999 471.040009 2.187 474.854004 2.803 478.329987 2868.926025 479.330994 347.071014 504.346985 3.422 526.327026 70.763 563.481018 2.898 564.52301 2.633 576.434998 2.714 642.684021 2.381 722.690979 4.054 776.189026 2.883 END IONS BEGIN IONS SCANS=956 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=957 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=958 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=959 PEPMASS=420.17999 CHARGE=1 COLLISION_ENERGY=0.0 51.261002 70.871002 53.738998 50.506001 57.111 45.122002 63.589001 29.903 86.097 172.804001 91.055 1560.975952 176.070999 152.727997 184.074005 46.219002 214.085999 818.502014 240.065994 391.807007 242.080994 320.748993 255.089005 781.335999 269.104004 1010.280029 270.075989 3405.589111 303.199005 1260.987061 327.125 3219.101074 342.14801 92.130997 355.118988 475.161011 360.158997 43.400002 370.144012 8375.753906 END IONS BEGIN IONS SCANS=960 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=961 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=962 PEPMASS=420.76401 CHARGE=2 COLLISION_ENERGY=0.0 67.055 19.32 71.077003 238.024002 81.070999 22.889999 86.097 1185.352051 95.085999 23.722 125.0 292.868988 163.016006 341.196014 181.026001 57.786999 184.072998 254.979996 216.824997 32.639999 217.195007 240.042007 256.003998 125.521004 303.201996 115.783997 331.134003 59.959 333.149994 301.556 335.166992 1236.010986 336.170013 148.822998 357.209015 94.220001 394.061005 4.106 440.417999 4.13 447.286987 93.156998 478.326996 4.68 502.326996 129.938004 504.34201 20.426001 506.360992 611.182983 507.362 96.164001 598.848022 7.697 646.812988 3.902 END IONS BEGIN IONS SCANS=963 PEPMASS=421.28101 CHARGE=1 COLLISION_ENERGY=0.0 50.263 101.543999 59.067001 50.368 66.848999 48.054001 72.111 85.007004 73.625999 76.898003 119.969002 91.592003 133.800995 57.035 186.768005 61.449001 194.302994 53.196999 194.783005 83.178001 211.143997 441.842987 212.944 58.459999 221.485001 668.34198 262.734009 78.307999 END IONS BEGIN IONS SCANS=964 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=965 PEPMASS=422.16 CHARGE=1 COLLISION_ENERGY=0.0 57.034 18.982 86.097 166.695999 91.055 339.640991 105.07 71.529999 107.050003 236.266006 117.07 43.775002 133.065002 48.73 164.070999 30.808001 200.070999 173.054993 228.065994 118.522003 250.085999 112.358002 256.062012 817.172974 270.075989 148.906006 278.080994 110.267998 284.091003 128.455002 326.117004 37.215 337.181 35.209999 344.128998 106.855003 358.144012 30.750999 372.122986 586.002014 386.138 110.862 END IONS BEGIN IONS SCANS=966 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=967 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=968 PEPMASS=423.19101 CHARGE=1 COLLISION_ENERGY=0.0 57.034 13.774 86.097 32.383999 91.055 94.211998 92.057999 51.459999 135.080994 22.865999 136.084 12.81 184.074005 10.705 217.699005 63.230999 256.095001 137.744003 257.098999 151.240997 271.098999 106.445999 272.092987 99.021004 273.084015 46.515999 328.127991 35.811001 329.131012 34.493999 330.13501 116.759003 371.147003 51.160999 373.158997 694.142029 389.157013 111.445999 END IONS BEGIN IONS SCANS=969 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=970 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=971 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=972 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=973 PEPMASS=424.17599 CHARGE=1 COLLISION_ENERGY=0.0 57.034 6.537 72.838997 8.401 91.055 78.945 92.043999 8.232 95.084999 21.618 117.07 25.412001 135.080994 159.397003 174.091003 128.921005 202.085999 105.124001 212.070999 42.275002 230.080994 368.917999 240.065002 187.380005 258.075989 1060.748047 274.071991 58.240002 290.10199 129.878006 328.134003 71.009003 331.119995 18.988001 332.127991 188.085007 346.144012 65.382004 356.127991 143.792007 END IONS BEGIN IONS SCANS=974 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=975 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=976 PEPMASS=424.21201 CHARGE=1 COLLISION_ENERGY=0.0 69.070999 217.029007 81.07 196.632996 86.097 127.121002 93.070999 118.471001 95.085999 139.751999 109.101997 174.414993 184.074005 179.244995 191.179001 247.735001 218.477005 148.410995 218.947006 102.107002 232.024002 99.078003 234.039993 508.876007 258.075989 69.129997 283.260986 43.804001 300.290009 34.632999 332.125 25.319 342.134003 99.196999 374.139008 47.215 END IONS BEGIN IONS SCANS=977 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=978 PEPMASS=424.36401 CHARGE=1 COLLISION_ENERGY=0.0 54.856998 33.438 57.070999 73.518997 71.085999 72.760002 85.101997 35.93 89.059998 701.89801 133.085999 353.561005 177.113007 27.724001 184.072006 49.764999 216.917999 193.630005 221.475998 72.681999 234.039001 27.398001 239.149002 132.009003 266.630005 31.656 END IONS BEGIN IONS SCANS=979 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=980 PEPMASS=425.29001 CHARGE=1 COLLISION_ENERGY=0.0 57.034 215.753998 69.070999 218.679993 97.065002 326.998993 115.075996 135.824997 123.116997 83.588997 125.096001 161.339996 161.132996 130.759003 189.153 63.286999 217.158997 33.630001 235.169006 81.216003 249.220993 20.931999 253.179993 38.883999 275.200989 15.96 315.231995 5.303 333.242004 19.823999 349.237 4.649 351.252991 60.587002 371.256012 9.962 389.266998 27.719 END IONS BEGIN IONS SCANS=981 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=982 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=983 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=984 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=985 PEPMASS=428.05801 CHARGE=1 COLLISION_ENERGY=0.0 52.591999 17.809999 86.097 118.315002 91.058998 232.095001 104.108002 12.297 106.473999 15.251 124.999001 13.273 184.074005 45.123001 216.828995 23.856001 220.701996 13.629 221.496994 188.106995 224.070999 27.987 284.0 105.300003 311.996002 157.363998 314.010986 327.832001 326.010986 727.304993 327.019012 235.772003 344.020996 287.584991 355.014008 892.940979 396.182007 23.785999 400.062988 345.753998 END IONS BEGIN IONS SCANS=986 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=987 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=988 PEPMASS=428.147 CHARGE=1 COLLISION_ENERGY=0.0 54.768002 21.087999 56.507999 33.333 64.793999 73.976997 83.558998 38.146999 86.097 87.841003 91.054001 38.011002 215.057007 16.976 217.723007 279.770996 246.763 41.325001 256.005005 53.118 295.082001 146.744995 303.214996 70.450996 314.010986 79.014 326.010986 346.90799 344.022003 68.518997 355.014008 246.294998 400.062012 95.415001 END IONS BEGIN IONS SCANS=989 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=990 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=991 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=992 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=993 PEPMASS=429.19101 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 98.809998 81.033997 147.080994 86.097 62.867001 105.07 82.998001 119.085999 366.231995 133.065002 2879.800049 184.074005 13.842 212.106995 9.664 217.104004 91.750999 217.354004 109.177002 246.462006 9.344 279.122009 7.128 303.203003 28.197001 END IONS BEGIN IONS SCANS=994 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=995 PEPMASS=430.24399 CHARGE=1 COLLISION_ENERGY=0.0 50.164001 26.947001 57.894001 25.818001 81.07 390.145996 84.068001 232.796005 99.044998 208.457993 102.092003 318.868011 115.039001 434.484985 123.116997 846.838013 159.065002 1030.078979 176.091995 25.884001 216.123001 2896.544922 220.406006 13.434 220.651993 26.372999 221.466995 315.526001 242.138 64.512001 287.949005 7.295 288.490997 15.85 294.299988 6.803 298.200989 1.745 END IONS BEGIN IONS SCANS=996 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=997 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=998 PEPMASS=431.755 CHARGE=2 COLLISION_ENERGY=0.0 60.466 48.769001 78.862 61.597 84.968002 70.810997 86.097 970.341003 89.327003 76.036003 99.550003 68.179001 161.944 26.325001 163.016006 160.347 184.072998 38.543999 206.462997 41.268002 218.804993 169.369995 221.490005 749.987 251.942001 73.829002 303.209015 36.882 359.165985 91.696999 373.779999 36.941002 473.934998 55.342999 478.334991 48.018002 END IONS BEGIN IONS SCANS=999 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1000 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1001 PEPMASS=432.763 CHARGE=2 COLLISION_ENERGY=0.0 65.733002 35.749001 68.998001 69.603996 71.073997 72.183998 74.722 53.181999 86.097 2322.047119 119.085999 83.551003 125.0 579.302979 163.014999 623.250977 184.074005 648.781006 217.804993 68.191002 218.572006 53.709 219.070007 48.518002 219.612 159.636002 221.496994 522.671021 292.515991 13.818 297.243011 12.913 303.196014 210.358002 308.526001 14.228 337.238007 53.505001 359.165985 1057.053955 361.178009 14.544 396.955994 15.466 412.459991 14.724 456.334015 13.256 477.276001 17.622999 492.403992 15.184 504.342987 125.889 506.358002 523.330994 END IONS BEGIN IONS SCANS=1002 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1003 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1004 PEPMASS=433.771 CHARGE=2 COLLISION_ENERGY=0.0 62.313999 23.672001 71.055 137.313004 81.070999 39.838001 85.028999 29.908001 86.097 1664.505005 105.07 31.784 125.0 334.213989 163.014999 424.451996 184.072998 832.666016 216.945007 54.403999 217.237 60.155998 219.328995 41.080002 221.475006 525.708008 256.002991 81.276001 284.433014 7.315 293.742004 21.702 303.207001 212.162994 326.265991 24.400999 357.207001 85.093002 359.165985 104.028999 361.182007 748.502991 377.15799 10.156 384.661987 10.08 388.191986 24.198 506.359985 901.575012 507.362 135.695999 522.844971 10.951 534.961975 12.199 587.671021 7.304 591.172974 14.13 626.825989 10.27 640.978027 9.799 656.533997 8.428 693.927002 10.921 704.78302 10.989 END IONS BEGIN IONS SCANS=1005 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1006 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1007 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1008 PEPMASS=434.436 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 594.820007 69.07 250.175995 71.067001 517.978027 84.044998 268.657013 93.07 396.760986 107.085999 332.980988 168.138 258.661987 199.341003 34.077 221.459 540.413025 264.776001 45.41 282.376007 74.030998 287.375 62.501999 303.199005 40.57 376.390991 20.868 END IONS BEGIN IONS SCANS=1009 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1010 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1011 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1012 PEPMASS=436.17499 CHARGE=1 COLLISION_ENERGY=0.0 56.498001 28.874001 72.552002 23.097 86.097 62.521 91.055 582.633972 105.070999 248.671005 107.049004 199.488007 133.065002 40.849998 184.072998 86.893997 214.085999 287.259003 242.082001 458.218994 268.087006 335.373993 269.105011 481.963013 270.076996 1307.967041 272.09201 137.067001 298.106995 486.446991 343.119995 216.026993 358.144012 232.908997 376.152008 77.439003 386.138 1613.246948 404.148987 982.143005 END IONS BEGIN IONS SCANS=1013 PEPMASS=436.17499 CHARGE=1 COLLISION_ENERGY=0.0 66.911003 22.816999 86.097 28.399 91.055 96.085999 110.983002 21.525999 158.097 5.147 184.074005 32.645 214.085999 118.016998 218.113998 132.341003 228.065994 127.570999 243.089005 248.253998 270.075989 175.076004 271.084015 705.367981 303.20401 52.841 361.128998 12.593 362.138 10.41 367.992004 22.187 371.114014 15.715 379.674988 28.589001 END IONS BEGIN IONS SCANS=1014 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1015 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1016 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1017 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1018 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1019 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS 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269.105011 139.904999 270.075989 540.031982 303.200012 45.417999 327.125 338.898987 342.14801 74.471001 355.122009 75.363998 360.15799 59.709 END IONS BEGIN IONS SCANS=1159 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1160 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1161 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1162 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1163 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1164 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1165 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1166 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1167 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1168 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1169 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1170 PEPMASS=0.0 CHARGE=0 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181.026001 674.159973 184.072998 1252.750977 216.809006 25.268999 217.190994 300.878998 221.477005 411.040985 283.261993 169.871994 303.20401 535.97699 323.924011 0.225 347.851013 0.346 389.270996 0.346 392.10199 0.175 393.199005 0.138 396.891998 0.167 400.652008 0.349 415.171997 0.139 END IONS BEGIN IONS SCANS=1182 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1183 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1184 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1185 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1186 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1187 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1188 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1189 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1190 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1191 PEPMASS=482.32401 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 270.001007 58.066002 1929.399048 71.085999 172.369003 72.081001 2023.869019 76.075996 55.036999 95.085999 123.859001 170.057999 250.731003 184.072998 35.203999 219.238998 7.121 220.645996 96.039001 257.247009 19.447001 284.089996 6.135 303.20401 54.087002 310.308014 2.143 313.273987 407.14801 327.289001 269.876007 417.131012 2.276 END IONS BEGIN IONS SCANS=1192 PEPMASS=482.32401 CHARGE=1 COLLISION_ENERGY=0.0 51.323002 4.617 57.070999 5.424 60.081001 54.702999 86.097 206.281006 104.107002 352.787994 125.0 82.058998 163.016006 2.072 184.072998 1218.967041 218.085999 24.297001 246.106995 3.379 248.567993 5.26 258.110992 3.632 299.257996 14.015 303.194 5.582 380.558014 1.753 405.23999 2.542 END IONS BEGIN IONS SCANS=1193 PEPMASS=482.405 CHARGE=1 COLLISION_ENERGY=0.0 53.904999 46.147999 56.595001 65.603996 57.115002 43.027 89.059998 2494.060059 97.938004 37.209999 133.085999 1274.041992 199.447998 31.58 217.013 427.024994 221.477005 730.257996 241.095993 44.133999 279.692993 15.448 283.175995 115.653999 303.207001 85.459 383.084015 16.610001 END IONS BEGIN IONS SCANS=1194 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1195 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1196 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1197 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1198 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1199 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1200 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1201 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1202 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1203 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1204 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1205 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1206 PEPMASS=487.095 CHARGE=1 COLLISION_ENERGY=0.0 60.085999 30.973 66.627998 26.326 77.105003 19.896 81.758003 25.198 91.055 28.799 99.707001 24.011 147.251007 23.714001 221.503006 152.985001 244.863998 15.216 253.912003 28.59 311.993988 101.542999 314.01001 228.811996 326.01001 344.518005 327.018005 126.472 344.020996 216.095993 355.013 266.481995 400.062988 233.475998 410.046997 42.848999 END IONS BEGIN IONS SCANS=1207 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1208 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1209 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1210 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1211 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1212 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1213 PEPMASS=489.31299 CHARGE=1 COLLISION_ENERGY=0.0 51.908001 11.566 57.070999 166.632996 57.549999 41.789001 71.227997 48.078999 84.170998 42.549 136.052994 49.297001 147.117004 9.201 164.529007 40.043999 170.272003 40.208 216.785995 95.543999 221.473007 121.663002 240.973007 44.705002 265.063995 505.641998 299.919006 37.823002 303.207001 34.080002 321.125 590.312012 END IONS BEGIN IONS SCANS=1214 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1215 PEPMASS=490.22198 CHARGE=1 COLLISION_ENERGY=0.0 59.257 15.414 66.592003 27.594 71.050003 27.438999 72.081001 59.054001 81.675003 51.723999 85.028999 94.471001 116.161003 48.438999 131.085007 106.07 149.154007 54.573002 221.501999 369.356995 224.222 12.666 226.085999 1078.984009 227.625 6.706 253.108994 576.203979 285.003998 6.993 303.286011 55.271999 326.156006 153.514008 344.164001 114.327003 373.218994 13.654 380.07901 14.886 396.51001 56.216 END IONS BEGIN IONS SCANS=1216 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1217 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1218 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1219 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1220 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1221 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1222 PEPMASS=493.26801 CHARGE=1 COLLISION_ENERGY=0.0 53.553001 64.069 60.062 61.374001 64.837997 63.999001 72.081001 200.084 74.097 1100.656006 117.055 396.743988 147.320999 17.93 155.843994 59.564999 207.287003 9.747 216.018997 10.156 217.237 81.766998 221.490997 269.325012 241.087997 23.891001 269.104004 30.209 270.075989 42.740002 303.197998 133.181 314.654999 31.195999 327.127991 38.195999 337.298004 28.118 357.519989 12.046 370.144012 116.190002 382.063995 12.043 END IONS BEGIN IONS SCANS=1223 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1224 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1225 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1226 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1227 PEPMASS=496.34 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 186.455994 58.066002 342.147003 72.081001 4217.665039 86.097 355.598999 104.107002 1164.156982 125.0 115.898003 170.057999 178.794006 184.072998 2394.423096 217.190002 21.360001 218.106003 21.173 221.485001 316.953003 244.093994 14.411 244.533997 7.459 303.205994 141.906006 327.290009 775.328003 338.742004 6.553 340.320007 5.465 341.304993 30.584 397.556 4.457 407.174011 2.867 END IONS BEGIN IONS SCANS=1228 PEPMASS=496.42099 CHARGE=1 COLLISION_ENERGY=0.0 50.132999 28.139999 56.117001 42.345001 61.428001 62.508999 63.976002 72.024002 72.081001 107.274002 89.059998 1075.81897 133.085999 545.301025 145.938004 59.439999 177.110992 30.829 203.334 58.522999 216.899002 193.705002 221.479004 133.656998 260.277008 63.244999 276.812988 64.207001 283.174988 26.511999 303.209015 162.298996 363.536011 24.702999 END IONS BEGIN IONS SCANS=1229 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1230 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1231 PEPMASS=499.33401 CHARGE=1 COLLISION_ENERGY=0.0 55.319 73.910004 55.825001 54.818001 57.070999 301.957001 61.534 12.314 100.903 64.792999 143.162994 12.726 176.177002 13.071 221.460999 315.127991 247.912994 67.660004 258.015015 12.518 275.084015 295.223999 324.975006 13.504 331.145996 762.375977 END IONS BEGIN IONS SCANS=1232 PEPMASS=500.207 CHARGE=1 COLLISION_ENERGY=0.0 54.820999 20.902 74.712997 17.097 83.959999 15.299 91.055 71.009003 131.085999 99.475998 133.065002 17.125 192.701996 15.406 217.940994 96.638 219.412994 68.738998 237.115005 244.210999 248.106003 36.696999 249.115997 30.490999 291.123993 81.647003 341.178009 89.309998 354.183014 50.389999 356.162994 313.256989 380.165009 94.642998 382.156006 431.695007 END IONS BEGIN IONS SCANS=1233 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1234 PEPMASS=500.483 CHARGE=1 COLLISION_ENERGY=0.0 57.07 734.155029 69.070999 725.461975 71.085999 290.56601 93.07 817.218018 105.07 415.014008 107.085999 542.640991 133.100998 1037.996948 135.117004 373.967987 175.147995 78.807999 195.488007 38.612 221.464996 689.309998 230.190994 55.327 262.713989 35.061001 278.291992 28.782 303.20401 51.096001 352.356995 8.805 360.362 380.778992 362.377014 5.914 374.381012 8.189 414.406006 42.014 420.424011 8.967 432.419006 10.765 END IONS BEGIN IONS SCANS=1235 PEPMASS=501.11099 CHARGE=1 COLLISION_ENERGY=0.0 52.721001 21.972 64.875 15.005 75.992996 15.167 91.055 80.674004 103.348 14.081 116.227997 13.529 193.656006 16.823999 203.856003 17.997999 217.011002 479.667999 253.960999 17.766001 296.001007 22.444 303.20401 74.237999 314.010986 167.787003 326.011993 275.860992 327.016998 79.339996 344.020996 141.513 355.014008 275.88501 400.062988 168.955002 410.04599 87.967003 END IONS BEGIN IONS SCANS=1236 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1237 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1238 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1239 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1240 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1241 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1242 PEPMASS=502.22299 CHARGE=1 COLLISION_ENERGY=0.0 71.050003 45.491001 72.081001 26.532 85.028999 155.774994 86.097 210.856995 88.075996 58.133999 91.055 24.761 163.007996 54.59 221.503006 54.067001 237.115005 161.514008 250.087006 349.197998 264.102997 114.339996 265.109985 464.940002 313.14801 21.733999 332.752014 17.149 338.154999 12.33 340.171997 43.691002 356.164001 786.284973 368.164001 11.183 END IONS BEGIN IONS SCANS=1243 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1244 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1245 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1246 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1247 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1248 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1249 PEPMASS=504.306 CHARGE=1 COLLISION_ENERGY=0.0 51.051998 26.589001 64.653999 26.934999 72.081001 811.333984 86.097 297.641998 104.107002 193.052002 125.0 49.987999 146.981995 51.736 163.014999 58.750999 176.992996 5.522 215.539993 3.36 217.850006 185.203995 219.800003 15.957 240.102005 26.716999 299.26001 32.694 303.196014 36.535999 358.169006 34.780998 382.298004 33.075001 399.733002 4.774 END IONS BEGIN IONS SCANS=1250 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1251 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1252 PEPMASS=506.21799 CHARGE=1 COLLISION_ENERGY=0.0 52.848999 9.885 57.070999 61.849998 71.068001 186.225998 85.028999 42.424 86.097 783.367981 91.055 78.380997 125.0 178.011993 163.016006 224.292999 184.072998 63.952 242.080994 91.606003 251.095001 51.862999 258.113007 36.664001 269.104004 106.733002 303.205994 53.912998 342.14801 589.788025 346.144012 474.440002 360.158997 549.789978 374.139008 3.863 376.153015 106.125999 402.165009 2.683 END IONS BEGIN IONS SCANS=1253 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1254 PEPMASS=506.36099 CHARGE=1 COLLISION_ENERGY=0.0 54.370998 51.194 57.070999 640.895996 71.077003 1192.928955 85.101997 86.528 86.097 8023.021973 95.085999 99.092003 125.0 1913.025024 163.014999 2448.799072 181.026001 383.393005 184.072998 752.731018 218.100998 146.923996 218.406998 74.247002 220.167007 26.245001 221.494003 507.795013 303.199005 356.303009 340.278992 2.274 348.699005 2.866 356.60199 2.506 357.121002 2.236 367.428986 1.803 406.640991 1.592 END IONS BEGIN IONS SCANS=1255 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1256 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1257 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1258 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1259 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1260 PEPMASS=508.34 CHARGE=1 COLLISION_ENERGY=0.0 60.082001 73.999001 63.437 5.657 71.073997 13.195 83.085999 14.967 86.097 208.996994 104.107002 655.413025 125.0 72.934998 127.193001 5.333 151.582993 4.575 153.503998 4.589 184.074005 830.09198 217.270004 38.071999 221.5 16.309 236.832001 4.416 243.085007 6.376 303.192993 6.694 303.574005 5.004 325.273987 4.703 364.977997 4.778 389.575989 4.659 419.756989 6.024 END IONS BEGIN IONS SCANS=1261 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1262 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1263 PEPMASS=510.21301 CHARGE=1 COLLISION_ENERGY=0.0 54.257999 11.91 57.034 11.65 71.050003 94.926003 85.028999 190.201996 91.055 60.353001 117.07 42.189999 129.054993 35.465 135.080994 86.810997 188.070999 138.033005 189.078995 13.73 202.087006 190.826996 219.591995 21.044001 230.080994 558.802002 280.132996 131.893005 303.213013 36.842999 304.134003 142.481003 322.144012 179.822998 339.399994 7.515 END IONS BEGIN IONS SCANS=1264 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1265 PEPMASS=510.35599 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 105.622002 60.081001 142.003006 72.081001 3321.501953 86.097 520.31897 104.107002 1838.073975 125.0 169.291 170.057999 90.601997 184.072998 2569.25293 218.102997 117.175003 218.317001 53.205002 218.699997 64.065002 244.095001 15.327 258.110992 22.002001 303.207001 177.182007 313.273987 2.048 327.289001 43.425999 340.970001 0.566 341.304993 461.252991 386.212006 1.5 433.269989 7.134 467.959015 0.157 END IONS BEGIN IONS SCANS=1266 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1267 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1268 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1269 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1270 PEPMASS=512.41699 CHARGE=1 COLLISION_ENERGY=0.0 53.883999 44.500999 57.070999 97.598999 67.279999 35.537998 71.085999 74.460999 81.833 45.622002 89.059998 952.09198 124.991997 43.209999 133.085999 437.830994 135.057999 42.123001 199.429001 36.459 216.001999 34.717999 225.091003 85.571999 END IONS BEGIN IONS SCANS=1271 PEPMASS=513.34998 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 155.815994 70.917 33.580002 71.538002 36.959999 72.086998 31.011999 96.917999 37.937 103.470001 32.174999 132.785004 32.327999 151.065002 16.73 221.457993 57.745998 289.097992 229.300995 303.210999 82.554001 345.161987 498.604004 377.768005 36.660999 389.709991 14.781 401.223999 648.077026 END IONS BEGIN IONS SCANS=1272 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1273 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1274 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1275 PEPMASS=514.49902 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 312.837006 69.07 80.893997 71.085999 197.440002 93.07 379.973999 105.07 107.759003 107.085999 304.993011 133.100998 194.195999 135.117004 87.370003 166.035995 76.177002 199.783997 67.144997 END IONS BEGIN IONS SCANS=1276 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1277 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1278 PEPMASS=515.32898 CHARGE=1 COLLISION_ENERGY=0.0 55.591999 8.366 57.070999 190.705002 63.779999 26.865 94.691002 26.266001 102.110001 26.014999 146.108994 27.754 166.177994 22.330999 191.014999 24.386999 197.037003 40.473999 215.046005 14.292 221.470001 120.232002 291.076996 344.653992 347.139008 356.110992 365.72699 24.049999 385.19101 87.107002 403.203003 473.63501 408.221008 7.531 441.252991 162.867004 453.612 9.537 END IONS BEGIN IONS SCANS=1279 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1280 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1281 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1282 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1283 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1284 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1285 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1286 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1287 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1288 PEPMASS=517.39398 CHARGE=1 COLLISION_ENERGY=0.0 50.408001 34.083 57.070999 27.542 63.087002 26.290001 70.070999 27.098 74.184998 26.961 83.261002 27.516001 119.186996 27.92 157.608994 27.625999 197.011002 80.209 213.007004 238.619995 214.985992 277.829987 221.457001 207.858002 229.001007 571.650024 247.011993 128.772995 282.475006 43.786999 303.209015 45.206001 END IONS BEGIN IONS SCANS=1289 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1290 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1291 PEPMASS=518.21802 CHARGE=1 COLLISION_ENERGY=0.0 50.763 25.743999 71.050003 23.752001 71.313004 19.493999 85.028999 116.221001 91.055 114.195999 131.085999 66.765999 193.884003 21.048 218.104996 49.195999 220.660004 75.685997 254.082001 43.025002 265.109985 108.519997 281.105011 66.291 291.125 56.765999 326.153992 81.674004 340.169006 66.629997 354.177002 92.103996 356.164001 376.971008 372.158997 314.11499 381.173004 51.401001 END IONS BEGIN IONS SCANS=1292 PEPMASS=518.32098 CHARGE=1 COLLISION_ENERGY=0.0 57.733002 9.148 59.562 11.004 61.189999 11.343 72.082001 1679.723022 111.464996 12.17 140.953995 7.823 154.147995 11.39 169.667999 9.292 176.737 14.339 217.169006 65.057999 219.167999 62.928001 236.576996 12.706 269.149994 7.722 303.20401 39.221001 END IONS BEGIN IONS SCANS=1293 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1294 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1295 PEPMASS=518.49298 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 963.445984 69.07 674.103027 71.085999 320.911011 93.07 958.437012 100.075996 899.942017 133.100998 1059.099976 135.117004 863.133972 175.147995 155.175003 217.324005 183.371994 221.470993 246.964005 229.001007 142.764999 234.048004 46.82 283.696014 14.972 303.203003 662.612976 349.371002 27.497999 360.362 498.209991 362.377991 157.050003 366.372009 392.498993 381.299011 31.674 414.411011 60.051998 432.42099 101.772003 439.488007 11.471 447.776001 5.185 476.201996 3.809 END IONS BEGIN IONS SCANS=1296 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1297 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1298 PEPMASS=519.13898 CHARGE=1 COLLISION_ENERGY=0.0 54.070999 75.811996 59.764 49.516998 70.178001 51.686001 84.879997 51.247002 91.057999 216.598999 111.638 56.181 135.128998 47.813999 146.949005 48.422001 167.056 264.800995 219.035995 36.973 221.067001 195.807999 221.470001 173.429993 247.936005 42.791 299.061005 404.30899 303.186005 62.227001 432.015991 55.431 END IONS BEGIN IONS SCANS=1299 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1300 PEPMASS=520.19702 CHARGE=1 COLLISION_ENERGY=0.0 51.366001 86.404999 56.263 46.110001 70.970001 143.057999 85.028999 73.995003 86.097 76.348999 91.055 687.846985 129.065994 68.107002 162.054993 55.755001 200.070007 103.234001 216.972 104.191002 221.505005 109.939003 228.065994 172.910995 256.061005 440.78299 313.108002 100.220001 328.132996 136.658997 346.144012 41.636002 356.127991 799.741028 358.141998 39.028999 374.139008 247.138 404.149994 8.39 416.14801 3.725 428.151001 2.396 447.066986 2.136 456.182007 2.002 END IONS BEGIN IONS SCANS=1301 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1302 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1303 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1304 PEPMASS=520.50897 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 201.432007 71.085999 157.028 81.07 118.239998 82.066002 98.999001 83.072998 164.649994 100.075996 840.218018 162.621002 8.72 169.468994 10.142 177.164001 5.609 218.188995 2.177 236.201004 4.281 243.684006 9.704 278.61499 10.243 300.326996 2.97 303.201996 50.226002 348.362 13.8 349.371002 5.003 360.362 3.729 365.005005 2.05 366.373993 283.38501 414.006989 3.524 END IONS BEGIN IONS SCANS=1305 PEPMASS=521.20599 CHARGE=1 COLLISION_ENERGY=0.0 50.319 30.875 60.377998 26.341999 63.891998 24.549999 67.391998 27.271999 100.641998 19.816999 101.095001 31.077 156.841995 20.091 207.192001 24.896999 219.949997 65.901001 220.574997 116.325996 229.024994 35.818001 267.078003 330.692993 281.05899 57.619999 285.088989 350.087006 311.067993 368.328003 329.088013 377.709991 332.072998 34.771999 END IONS BEGIN IONS SCANS=1306 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1307 PEPMASS=522.21198 CHARGE=1 COLLISION_ENERGY=0.0 55.511002 23.169001 67.596001 17.341999 80.387001 14.036 91.055 81.541 106.609001 19.23 130.313004 19.732 153.878006 21.077 214.085999 223.873993 215.093994 243.376007 217.574005 117.213997 242.080994 261.450989 243.089005 1273.60498 303.200012 166.658997 352.153015 23.9 357.446991 18.343 358.141998 68.080002 362.138 30.254999 376.153992 180.600006 END IONS BEGIN IONS SCANS=1308 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1309 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1310 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1311 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1312 PEPMASS=522.34302 CHARGE=1 COLLISION_ENERGY=0.0 56.786999 19.479 62.841999 4.158 72.081001 19.499001 97.065002 276.302002 98.097 65.727997 116.070999 68.466003 123.081001 829.447021 137.095993 57.971001 158.117004 305.901001 217.481995 4.135 233.154007 197.897003 272.184998 11.919 274.502014 4.123 286.200012 5.292 291.003998 16.313 303.199005 91.664001 342.226013 6.675 344.315002 5.6 358.317993 5.439 END IONS BEGIN IONS SCANS=1313 PEPMASS=522.35498 CHARGE=1 COLLISION_ENERGY=0.0 51.209 7.143 60.081001 66.725998 69.070999 7.373 86.097 221.220993 104.107002 669.69397 106.009003 7.384 125.0 66.153999 146.001999 4.576 184.072998 845.848999 221.501999 21.52 225.074005 4.988 241.403 5.487 303.200989 48.956001 331.894012 6.881 339.291992 5.899 361.556 10.15 END IONS BEGIN IONS SCANS=1314 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1315 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1316 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1317 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1318 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1319 PEPMASS=524.37097 CHARGE=1 COLLISION_ENERGY=0.0 51.236 33.849998 60.082001 168.395004 72.082001 614.721985 86.097 570.997986 104.107002 1774.58606 105.111 34.027 125.0 219.151001 184.072998 2760.781982 185.076996 37.771 186.070999 32.877998 217.498001 136.285995 218.809006 16.143 221.485001 160.998001 287.97699 13.582 303.208008 58.460999 327.290985 15.559 341.304993 18.421 355.319 40.890999 384.871002 10.236 413.109009 4.64 END IONS BEGIN IONS SCANS=1320 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1321 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1322 PEPMASS=526.34998 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 75.038002 58.066002 192.029999 71.085999 62.889999 88.075996 164.792999 95.085999 17.410999 106.086998 510.59201 125.0 16.403999 163.016006 15.703 184.074005 1.844 186.052994 567.690002 217.162994 6.702 221.496994 12.927 227.201004 3.5 242.078995 1.397 260.089996 22.444 285.281006 1.073 297.277008 0.702 303.216003 1.01 341.304993 314.815002 355.644989 11.034 END IONS BEGIN IONS SCANS=1323 PEPMASS=526.43201 CHARGE=1 COLLISION_ENERGY=0.0 68.411003 61.648998 74.07 48.117001 74.679001 60.192001 83.306 145.531006 89.059998 1704.567017 93.879997 54.241001 133.085999 729.054993 147.440994 35.651001 162.119995 69.952003 177.113007 48.998001 218.320007 89.977997 223.916 20.410999 243.052994 39.556 258.217987 24.608999 303.209015 354.841003 316.002014 23.983999 327.153015 168.468002 331.835999 19.287001 341.670013 22.278 END IONS BEGIN IONS SCANS=1324 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1325 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1326 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1327 PEPMASS=528.375 CHARGE=1 COLLISION_ENERGY=0.0 50.415001 45.316002 57.111 27.833 105.096001 87.184998 133.100998 683.916016 143.085999 227.653 145.029007 106.455002 157.100998 322.260986 171.117004 229.692993 173.132996 258.997009 209.132004 43.433998 216.792007 302.834015 221.132004 28.657 233.380005 28.837 276.319 24.808001 303.197998 306.998993 415.251007 8.673 472.302002 7.957 498.524994 7.951 END IONS BEGIN IONS SCANS=1328 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1329 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1330 PEPMASS=529.33801 CHARGE=1 COLLISION_ENERGY=0.0 67.690002 44.908001 71.085999 127.227997 72.843002 28.757 83.050003 757.632019 101.059998 444.934998 127.075996 484.730011 132.412003 31.063999 145.085999 118.630997 148.395004 35.465 218.757996 143.179993 222.220001 12.52 244.992996 24.778999 251.164001 190.276001 258.796997 27.365999 287.651001 11.922 291.640991 11.398 303.204987 308.143005 END IONS BEGIN IONS SCANS=1331 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1332 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1333 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1334 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1335 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1336 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1337 PEPMASS=532.23297 CHARGE=1 COLLISION_ENERGY=0.0 64.089996 25.448 67.946999 20.716999 71.050003 52.986 85.028999 410.420013 91.055 81.713997 102.254997 21.742001 155.326004 6.701 156.098007 5.544 194.576996 5.712 217.501007 6.624 219.423004 30.716 221.492996 64.074997 264.10199 87.785004 267.126007 92.017998 279.125 78.817001 280.096008 96.237 295.119995 267.514008 358.178009 41.344002 368.164001 8.626 370.182007 462.144989 386.174988 921.236023 387.182007 55.354 400.183014 8.092 END IONS BEGIN IONS SCANS=1338 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1339 PEPMASS=532.33801 CHARGE=1 COLLISION_ENERGY=0.0 50.557999 25.089001 54.151001 16.124001 71.085999 45.882 86.097 222.75 104.107002 1001.343018 109.598999 18.948 146.981995 230.194 156.227005 5.616 169.041 17.059 216.145996 4.664 217.216003 40.935001 217.557007 151.929993 303.195007 40.191002 312.273987 19.327999 327.290009 116.150002 396.636993 6.602 429.240997 6.867 END IONS BEGIN IONS SCANS=1340 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1341 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1342 PEPMASS=532.50897 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 207.169006 69.070999 324.261993 71.160004 150.505997 93.07 230.944 100.075996 904.619019 107.085999 156.910004 135.117004 119.394997 147.520996 52.025002 206.455994 46.265999 221.460007 571.062012 223.761002 17.379 238.401001 25.065001 303.205994 382.588989 378.375 66.480003 380.386993 151.481003 386.171997 34.245998 387.006012 20.492001 400.473999 21.23 422.880005 27.820999 446.43399 31.957001 END IONS BEGIN IONS SCANS=1343 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1344 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1345 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1346 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1347 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1348 PEPMASS=534.21301 CHARGE=1 COLLISION_ENERGY=0.0 53.473999 38.400002 69.623001 40.720001 71.314003 37.648998 82.022003 38.5 86.097 118.014 100.567001 37.320999 139.097 34.729 151.858994 36.665001 166.195007 26.111 176.753998 26.805 204.972 38.997002 217.309006 217.003998 252.102997 44.262001 265.109985 47.611 280.098999 39.948002 281.102997 31.763 303.196991 204.048004 307.118988 113.949997 356.162994 34.433998 370.178986 113.869003 372.158997 389.606995 398.174011 126.809998 END IONS BEGIN IONS SCANS=1349 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1350 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1351 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1352 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1353 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1354 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1355 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1356 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1357 PEPMASS=536.16602 CHARGE=1 COLLISION_ENERGY=0.0 50.919998 55.104 52.153999 41.776001 60.285 71.018997 69.761002 54.964001 73.046997 617.421997 91.057999 1180.180054 137.108002 13.728 148.089996 10.042 149.044998 174.141006 167.054993 2518.065918 217.106995 42.250999 218.423996 49.516998 220.048004 37.900002 220.865997 180.039001 221.473999 1186.600952 297.536987 11.66 299.062012 4805.605957 303.20401 715.210999 344.976013 451.924011 371.148987 10.286 372.149994 17.735001 401.412994 8.731 451.667999 8.466 END IONS BEGIN IONS SCANS=1358 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1359 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1360 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1361 PEPMASS=536.22803 CHARGE=1 COLLISION_ENERGY=0.0 67.055 22.681999 69.033997 93.045998 91.055 380.472992 95.050003 55.133999 113.059998 134.735992 129.070007 26.862 131.070007 78.426003 156.408997 15.282 167.056 54.028999 200.070007 35.886002 216.929001 34.666 221.746002 53.532001 241.072998 47.609001 256.074005 334.687988 278.080994 29.731001 299.061005 122.662003 313.108002 20.691 328.132996 83.633003 356.127991 665.97699 372.158997 174.397995 374.139008 1366.494019 414.200989 4.207 END IONS BEGIN IONS SCANS=1362 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1363 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1364 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1365 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1366 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1367 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1368 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1369 PEPMASS=538.20697 CHARGE=1 COLLISION_ENERGY=0.0 59.845001 34.77 71.050003 324.559998 85.028999 433.213989 91.055 361.343994 107.050003 85.628998 117.098999 38.008999 135.080994 62.047001 202.085999 78.022003 218.425003 83.829002 228.065002 65.521004 230.080994 316.083008 240.065994 75.193001 258.075989 1192.745972 286.106995 134.220001 301.058014 89.519997 303.205994 131.757004 328.132996 55.797001 356.128998 87.322998 360.157013 27.99 374.138 1264.766968 376.153992 15.689 392.14801 1182.612061 END IONS BEGIN IONS SCANS=1370 PEPMASS=538.34998 CHARGE=1 COLLISION_ENERGY=0.0 60.081001 33.255001 72.081001 136.395996 86.097 176.507996 104.107002 131.669998 125.0 39.712002 143.688004 32.716999 170.057007 99.622002 184.072998 1166.871948 221.492996 69.629997 301.05899 46.448002 END IONS BEGIN IONS SCANS=1371 PEPMASS=538.388 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 18.950001 60.081001 16.694 72.081001 145.854996 86.097 145.112 104.107002 463.078003 125.0 64.377998 131.528 14.803 170.057999 136.167999 184.072998 648.270996 212.251999 13.771 217.947006 93.212997 221.494995 13.754 257.531006 14.056 303.204987 38.528 343.743011 4.225 369.300995 95.612 375.178986 4.973 378.348999 4.354 397.497009 17.312 END IONS BEGIN IONS SCANS=1372 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1373 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1374 PEPMASS=540.354 CHARGE=1 COLLISION_ENERGY=0.0 56.511002 25.511999 57.389 17.384001 72.081001 308.987 87.044998 170.429001 98.097 434.062012 116.084999 944.059998 123.080002 114.303001 158.117996 1684.453003 184.237 12.238 218.022995 95.420998 220.860001 37.122002 221.488998 80.366997 234.539001 10.953 267.660004 3.36 303.196991 10.368 END IONS BEGIN IONS SCANS=1375 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1376 PEPMASS=540.42603 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 14.269 65.793999 14.544 80.892998 15.527 81.07 132.5 84.081001 72.991997 102.092003 307.696991 123.116997 268.584991 160.483002 14.891 166.589005 0.964 179.897995 1.035 221.503998 46.518002 241.141998 2.299 246.712997 14.341 269.247009 101.785004 283.263 277.010986 303.190002 27.268 314.096985 15.499 326.304993 261.747009 340.321014 341.572998 366.337006 14.102 END IONS BEGIN IONS SCANS=1377 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1378 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1379 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1380 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1381 PEPMASS=544.349 CHARGE=1 COLLISION_ENERGY=0.0 51.446999 44.088001 58.066002 261.885986 84.081001 242.531006 87.044998 170.223999 102.071999 677.36499 123.080002 45.091 144.102005 1254.494019 158.688995 19.150999 184.410004 24.285999 210.018997 23.412001 220.134995 68.612999 221.477005 103.306999 END IONS BEGIN IONS SCANS=1382 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1383 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1384 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1385 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1386 PEPMASS=546.24902 CHARGE=1 COLLISION_ENERGY=0.0 57.034 11.542 65.012001 8.709 85.028999 324.071014 86.821999 9.135 89.382004 10.144 99.043999 33.692001 128.093002 9.993 155.085007 2.24 161.082001 3.026 209.095993 5.269 217.246994 15.231 217.557999 60.890999 264.102997 58.404999 267.126007 38.493 279.127014 63.174999 280.096985 43.528999 295.121002 131.399002 358.182007 35.370998 368.165009 16.068001 370.179993 296.701996 386.174988 707.198975 387.183014 13.124 398.178986 22.09 END IONS BEGIN IONS SCANS=1387 PEPMASS=546.354 CHARGE=1 COLLISION_ENERGY=0.0 55.152 14.278 63.495998 15.42 69.014 14.74 71.085999 43.256001 86.097 234.212006 104.107002 1010.252991 146.981995 226.921997 179.811996 8.139 187.431 17.052 196.940002 15.556 217.164993 135.278 222.162994 25.875999 245.710007 17.073999 303.19101 28.816999 338.681 8.228 341.304993 100.561996 364.006989 9.417 381.997009 8.149 459.298004 24.523001 END IONS BEGIN IONS SCANS=1388 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1389 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1390 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1391 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1392 PEPMASS=548.229 CHARGE=1 COLLISION_ENERGY=0.0 50.958 52.16 93.388 44.757999 217.048004 426.976013 219.052002 343.324005 265.106995 91.275002 268.100006 81.087997 276.037994 41.678001 293.104004 348.90799 303.205994 277.528992 341.140991 87.793999 366.148987 77.760002 378.824005 82.329002 END IONS BEGIN IONS SCANS=1393 PEPMASS=548.22803 CHARGE=1 COLLISION_ENERGY=0.0 50.223 14.545 60.764 26.149 69.112 25.487 79.899002 11.124 97.652 28.707001 101.168999 24.433001 139.427002 24.063 144.123993 27.885 146.535004 29.441999 164.904999 11.152 217.276993 215.807007 218.367996 64.779999 267.126007 53.143002 279.126007 131.869003 295.119995 108.528999 303.209015 53.797001 370.179993 411.20401 384.196991 35.508999 386.174011 346.091003 398.173004 37.139 402.17099 58.644001 410.174011 89.780998 END IONS BEGIN IONS SCANS=1394 PEPMASS=548.229 CHARGE=1 COLLISION_ENERGY=0.0 71.050003 76.43 85.028999 247.341995 91.055 179.408997 99.044998 100.273003 101.059998 25.862 111.044998 21.922001 143.070007 16.030001 175.013 11.435 216.860992 96.026001 221.492996 32.560001 241.072998 37.544998 251.093994 40.214001 256.061005 50.611 279.088013 67.921997 328.131012 20.381001 342.148987 38.905998 356.127991 210.214005 370.144012 574.744995 END IONS BEGIN IONS SCANS=1395 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1396 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1397 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1398 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1399 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1400 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1401 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1402 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1403 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1404 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1405 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1406 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1407 PEPMASS=552.22302 CHARGE=1 COLLISION_ENERGY=0.0 71.050003 284.727997 85.028999 608.226013 91.055 550.369019 99.044998 142.572998 107.049004 46.083 129.061996 61.810001 162.054993 39.047001 200.070999 144.117004 241.074005 74.07 256.071991 787.197021 258.075989 226.516998 284.091003 114.102997 303.200012 120.599998 328.134003 157.477005 356.127991 704.968018 372.122986 232.382996 374.139008 2377.435059 390.132996 459.144012 406.166992 18.157 431.678986 4.43 END IONS BEGIN IONS SCANS=1408 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1409 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1410 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1411 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1412 PEPMASS=552.36603 CHARGE=1 COLLISION_ENERGY=0.0 54.278 27.485001 55.147999 8.117 60.081001 84.672997 86.097 278.329987 106.959 18.094 125.0 158.798004 127.394997 17.323999 129.123993 17.479 184.072998 2105.809082 217.862 145.880997 219.451004 23.025999 221.485001 13.68 229.264999 10.315 240.735001 5.203 303.203003 52.831001 END IONS BEGIN IONS SCANS=1413 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1414 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1415 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1416 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1417 PEPMASS=554.23901 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 36.153 67.234001 11.46 71.050003 80.397003 85.028999 253.791 91.054001 88.829002 99.044998 80.376999 129.065002 30.893999 147.048996 13.827 192.658005 12.874 221.514999 19.808001 230.080994 11.891 242.080994 83.978996 243.087997 37.747002 285.100006 236.653 303.200989 53.803001 334.144012 13.035 358.144012 217.005997 376.153992 637.211975 390.174988 21.052 394.165009 26.511999 END IONS BEGIN IONS SCANS=1418 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1419 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1420 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1421 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1422 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1423 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1424 PEPMASS=556.44202 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 67.643997 57.240002 34.417 67.185997 34.452 71.085999 77.098 89.059998 946.789001 112.385002 35.199001 133.085999 366.372986 138.197006 22.987 177.113007 34.682999 221.479996 207.473007 268.893005 33.722 303.187988 38.563 END IONS BEGIN IONS SCANS=1425 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1426 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1427 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1428 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1429 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1430 PEPMASS=558.36401 CHARGE=1 COLLISION_ENERGY=0.0 57.301998 17.43 59.049999 82.223999 72.081001 560.981018 87.044998 270.967987 98.097 700.807983 116.088997 1559.996948 123.081001 138.432999 158.117996 2401.042969 176.128006 10.625 217.628998 124.801003 218.421997 10.333 220.018005 9.129 233.153 23.202999 270.984985 8.493 285.515015 1.888 291.352997 1.916 303.213013 38.074001 344.585999 10.092 348.964996 1.908 408.273987 1.12 464.302002 0.487 END IONS BEGIN IONS SCANS=1431 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1432 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1433 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1434 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1435 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1436 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1437 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1438 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1439 PEPMASS=563.55103 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 127.727997 69.070999 214.373993 83.085999 231.962006 95.085999 127.652 97.101997 205.395996 111.116997 102.162003 135.117004 98.780998 149.132996 84.294998 163.147995 17.962999 191.179001 8.897 217.460007 38.209999 220.830994 5.704 247.242004 153.382004 265.252014 128.524002 282.278992 395.411987 303.20401 15.623 END IONS BEGIN IONS SCANS=1440 PEPMASS=564.20203 CHARGE=1 COLLISION_ENERGY=0.0 52.938999 19.993 63.657001 16.344999 72.081001 20.629 78.171997 17.17 91.055 149.658005 135.166 17.017 162.798996 16.24 184.074005 88.598999 202.524994 19.914 217.440994 30.721001 220.766006 44.419998 221.494003 47.154999 289.075012 39.509998 290.082001 47.633999 303.161987 54.271 318.075012 261.890015 346.071014 517.09198 359.151001 460.661011 370.066986 162.710007 385.093994 309.920013 398.101013 448.59201 441.118988 14.505 456.122009 7.318 472.153015 13.591 490.165009 55.881001 504.178009 8.384 END IONS BEGIN IONS SCANS=1441 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1442 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1443 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1444 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1445 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1446 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1447 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1448 PEPMASS=566.23901 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 163.199997 71.050003 232.485001 85.030998 1290.805054 87.044998 131.421997 91.055 799.025024 99.043999 664.294983 143.070007 26.837999 161.080994 17.907 200.070007 25.052 217.270004 68.723999 221.507996 45.953999 241.072998 55.540001 255.089005 177.345993 256.078003 443.097992 283.083008 68.723999 303.203003 137.160995 328.132996 135.563004 332.127991 138.052002 356.127991 756.476013 374.139008 1280.250977 END IONS BEGIN IONS SCANS=1449 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1450 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1451 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1452 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1453 PEPMASS=568.21802 CHARGE=1 COLLISION_ENERGY=0.0 51.046001 44.347 57.034 38.129002 71.050003 427.90799 85.028999 476.348999 91.055 240.425003 107.050003 128.197998 112.313004 20.17 200.070007 83.584 217.891006 41.099998 221.496002 112.560997 228.065002 65.178001 256.062012 1094.04895 257.066986 63.919998 284.09201 675.969971 303.20401 187.490997 334.039001 11.783 344.127014 134.149994 372.122986 784.447998 390.132996 911.952026 411.161011 6.379 422.160004 17.945999 END IONS BEGIN IONS SCANS=1454 PEPMASS=568.45697 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 16.093 59.389999 26.822001 81.07 177.082993 84.081001 92.474998 90.081001 31.700001 102.092003 272.436005 115.040001 34.354 123.116997 268.039001 155.056 31.209999 178.990997 27.535 200.436996 28.635 265.903015 1.74 284.187012 2.674 297.278992 81.438004 303.195007 157.996994 311.294006 155.977997 354.337006 142.895004 365.389008 37.631001 368.35199 371.748993 END IONS BEGIN IONS SCANS=1455 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1456 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1457 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1458 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1459 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1460 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1461 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1462 PEPMASS=570.45898 CHARGE=1 COLLISION_ENERGY=0.0 53.006001 30.521999 59.049999 64.720001 63.046001 38.860001 78.920998 40.159 89.059998 1175.862061 109.313004 40.610001 117.875999 43.308998 133.085999 613.16803 142.735001 29.438999 155.727997 28.202 209.688004 30.099001 217.498993 174.391998 221.287003 18.601999 221.483994 336.722992 233.822006 53.598 285.53299 25.551001 303.203003 45.118999 320.122986 25.851999 END IONS BEGIN IONS SCANS=1463 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1464 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1465 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1466 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1467 PEPMASS=573.37299 CHARGE=1 COLLISION_ENERGY=0.0 51.949001 34.103001 64.386002 52.057999 74.125 43.294998 82.362 45.416 100.719002 47.651001 119.085999 212.014999 121.100998 51.983002 133.100998 530.969971 143.085999 50.235001 157.100998 314.386993 171.115997 75.874001 221.132996 53.437 221.464005 300.227997 230.154007 67.732002 END IONS BEGIN IONS SCANS=1468 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1469 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1470 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1471 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1472 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1473 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1474 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1475 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1476 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1477 PEPMASS=576.37402 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 15.438 72.081001 181.302002 87.044998 32.194 98.097 255.416 116.087997 494.536011 132.880997 29.427999 158.117996 797.14502 198.729996 1.1 220.233994 1.116 221.147003 98.235001 221.488998 3.437 233.153 1.443 263.140015 33.567001 270.695007 43.695999 290.053986 1.472 300.067993 1.466 303.515015 1.582 341.756989 1.488 403.692993 1.394 408.273987 1.543 438.27301 1.578 END IONS BEGIN IONS SCANS=1478 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1479 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1480 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1481 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1482 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1483 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1484 PEPMASS=580.25403 CHARGE=1 COLLISION_ENERGY=0.0 71.050003 105.776001 85.028999 307.730011 91.055 154.610992 99.043999 215.977997 101.059998 97.186996 111.043999 75.481003 143.070999 61.145 166.179993 8.669 175.095993 36.070999 179.063004 9.436 237.483994 8.894 241.072998 15.19 250.085999 6.9 255.089996 9.499 256.085999 150.759995 313.109009 6.802 328.132996 34.199001 346.144012 2.383 356.127014 156.214005 374.138 513.419006 406.165009 3.581 END IONS BEGIN IONS SCANS=1485 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1486 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1487 PEPMASS=582.23401 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 97.746002 71.050003 109.550003 85.028999 732.921997 87.044998 106.489998 91.055 81.772003 99.044998 389.105011 129.054993 43.634998 157.371002 10.623 200.070999 36.992001 217.789993 80.987 218.274994 37.502998 218.559998 36.681 228.067001 42.428001 256.059998 879.111023 278.080994 20.646 284.091003 72.279999 286.071991 66.144997 303.199005 100.565002 343.119995 24.58 344.128998 15.861 372.122986 320.544006 386.138 57.113998 390.132996 765.833008 404.148987 363.700012 420.140991 27.261 END IONS BEGIN IONS SCANS=1488 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1489 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1490 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1491 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1492 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1493 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1494 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1495 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1496 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1497 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1498 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1499 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1500 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1501 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1502 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1503 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1504 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1505 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1506 PEPMASS=584.47198 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 103.188004 57.384998 35.041 61.396 34.861 71.085999 55.634998 89.059998 758.773987 122.209 36.998001 133.085999 357.048004 146.117996 30.23 177.112 56.321999 221.479004 157.386002 303.203003 228.272995 343.855988 62.688 END IONS BEGIN IONS SCANS=1507 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1508 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1509 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1510 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1511 PEPMASS=588.21997 CHARGE=1 COLLISION_ENERGY=0.0 61.424 36.799 63.380001 6.493 80.696999 6.532 87.074997 16.674999 117.889 17.302 120.352997 23.417999 133.727997 18.636999 150.761002 18.282 154.132004 18.173 179.141006 21.237 217.300995 197.444 221.298004 68.084 254.376007 29.115999 295.080994 20.274 303.187988 98.489998 309.061005 6.391 321.727997 22.837 392.125 71.086998 407.152008 50.456001 424.151001 300.709015 428.147003 1828.628052 440.652008 7.613 442.126007 79.503998 END IONS BEGIN IONS SCANS=1512 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1513 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1514 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1515 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1516 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1517 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1518 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1519 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1520 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1521 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1522 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1523 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1524 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1525 PEPMASS=595.25702 CHARGE=1 COLLISION_ENERGY=0.0 58.066002 283.018005 59.074001 344.903992 71.073997 64.038002 72.081001 1004.195007 86.097 377.226013 104.107002 348.450012 115.914001 38.68 130.897003 20.940001 184.072998 101.815002 189.602005 24.504 217.134995 33.203999 220.197006 110.099998 221.503006 67.393997 239.001007 83.783997 273.184998 29.343 280.778992 26.702 301.001007 596.338989 303.201996 36.831001 337.554993 27.740999 341.169006 34.327 357.028015 8.974 459.266998 24.910999 494.230011 7.181 509.21701 5.677 END IONS BEGIN IONS SCANS=1526 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1527 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1528 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1529 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1530 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1531 PEPMASS=596.24902 CHARGE=1 COLLISION_ENERGY=0.0 72.839996 22.816 78.082001 18.252001 91.055 52.708 103.806999 18.121 105.07 48.363998 106.932999 21.065001 186.149994 17.535999 192.065994 4.839 216.983994 31.691 221.858994 52.860001 256.061005 14.104 271.083008 19.693001 285.096985 49.049 286.071014 62.834999 343.119995 59.403999 371.11499 21.93 376.153992 6.78 386.139008 137.139008 404.149994 1293.703003 END IONS BEGIN IONS SCANS=1532 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1533 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1534 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1535 PEPMASS=597.28003 CHARGE=1 COLLISION_ENERGY=0.0 71.050003 174.332001 77.612 43.831001 80.819 42.457001 85.028999 205.158005 91.055 256.088989 97.721001 49.708 155.190002 46.966999 162.266006 41.786999 173.985992 49.134998 191.201996 47.882 192.653 45.480999 217.367996 67.358002 237.451996 41.842999 241.072998 17.580999 254.854996 8.656 256.087006 238.712997 303.199005 220.757004 318.890015 61.791 328.134003 27.506001 356.127991 244.531006 END IONS BEGIN IONS SCANS=1536 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1537 PEPMASS=600.104 CHARGE=1 COLLISION_ENERGY=0.0 50.540001 61.589001 51.480999 34.733002 54.264999 73.542 89.059998 408.009003 98.005997 131.130997 104.130997 78.426003 133.085999 58.166 154.270996 17.862 179.738007 27.103001 186.022003 4296.667969 217.035004 318.18399 218.255997 6.338 221.483994 1055.751953 262.877991 20.653 303.201996 2229.760986 310.950989 6.233 311.472992 2.385 366.799988 2.145 375.048004 45.805 377.507996 2.046 390.921997 3.698 397.07901 2.753 456.066986 408.234985 456.696014 1.559 497.876007 2.415 504.690002 3.884 520.072998 1.627 538.213989 2.747 555.077026 1.577 559.070984 1.406 576.129028 1.176 583.078003 11117.40625 617.106018 1.997 END IONS BEGIN IONS SCANS=1538 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1539 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1540 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1541 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1542 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1543 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1544 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1545 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1546 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1547 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1548 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1549 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1550 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1551 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1552 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1553 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1554 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1555 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1556 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1557 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1558 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1559 PEPMASS=609.27301 CHARGE=1 COLLISION_ENERGY=0.0 58.066002 191.901001 59.074001 224.653 60.082001 20.363001 78.403999 15.06 86.097 228.600998 104.107002 221.380005 156.343994 14.383 156.550995 10.34 164.222 14.051 176.037003 12.08 184.072998 111.611 218.940994 82.417999 219.934998 39.903999 241.927002 58.405998 256.002991 85.235001 283.998993 73.549004 297.953003 17.705999 301.0 374.696014 303.20401 23.106001 330.039001 16.743 463.234009 16.326 473.277008 79.650002 END IONS BEGIN IONS SCANS=1560 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1561 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1562 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1563 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1564 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1565 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1566 PEPMASS=614.48401 CHARGE=1 COLLISION_ENERGY=0.0 58.502998 31.429001 66.405998 37.939999 89.059998 818.888977 92.860001 34.560001 97.762001 36.132 124.703003 33.306999 133.085999 341.608002 177.113007 42.117001 183.177994 25.436001 202.158997 40.926998 221.479996 231.813004 299.324005 36.923 303.203003 37.445999 320.786011 50.799 445.923004 30.559999 END IONS BEGIN IONS SCANS=1567 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1568 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1569 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1570 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1571 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1572 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1573 PEPMASS=618.11499 CHARGE=1 COLLISION_ENERGY=0.0 51.890999 71.598999 57.603001 47.688 76.931999 45.987 80.698997 44.688 82.846001 49.596001 83.039001 63.804001 172.388 57.896999 180.102005 39.734001 182.014008 49.980999 195.362 45.747002 208.970001 62.764 218.807007 298.308014 303.209015 747.39502 315.432007 49.261002 392.119995 57.174 392.727997 60.300999 549.091003 609.179016 567.10199 555.747986 END IONS BEGIN IONS SCANS=1574 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1575 PEPMASS=618.11499 CHARGE=1 COLLISION_ENERGY=0.0 51.081001 62.293999 53.546001 66.695 57.303001 58.625 57.534 64.286003 62.363998 57.115002 79.806999 80.329002 145.770996 53.208 149.100998 65.227997 157.589996 70.463997 164.410004 54.438999 166.287994 56.668999 221.503998 656.45697 280.139008 53.341999 393.600006 77.413002 525.664978 57.647999 549.091003 316.18399 END IONS BEGIN IONS SCANS=1576 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1577 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1578 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1579 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1580 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1581 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1582 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1583 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1584 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1585 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1586 PEPMASS=623.28802 CHARGE=1 COLLISION_ENERGY=0.0 56.578999 34.705002 58.066002 147.113007 59.074001 156.520004 86.097 198.863007 103.685997 34.528 104.108002 236.520996 148.707001 32.389999 151.535995 30.294001 184.072998 150.904007 216.796997 252.035004 221.466995 68.218002 231.029007 33.618999 271.126007 30.993 301.001007 287.819 303.195007 74.030998 END IONS BEGIN IONS SCANS=1587 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1588 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1589 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1590 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1591 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1592 PEPMASS=629.25 CHARGE=1 COLLISION_ENERGY=0.0 55.862999 24.643 56.743 35.403 58.000999 36.602001 60.582001 30.440001 67.445 30.976999 68.778 35.179001 115.422997 32.674 127.714996 34.210999 157.542007 20.9 159.270004 34.752998 159.449005 28.499001 204.429001 23.112 217.134003 300.976013 221.860001 57.839001 242.384003 39.616001 278.080994 24.864 280.096008 95.492996 303.210999 84.536003 305.105011 49.938999 306.113007 22.860001 307.121002 54.208 366.246002 20.752001 370.181 44.619999 372.158997 319.796997 396.158997 171.929001 397.165985 68.085999 398.174988 217.438004 END IONS BEGIN IONS SCANS=1593 PEPMASS=631.16803 CHARGE=3 COLLISION_ENERGY=0.0 147.606995 110.377998 152.973007 71.773003 175.132996 55.630001 190.867996 53.581001 218.75 174.878998 221.457993 431.220001 264.268005 1658.968018 265.270996 846.53302 303.20401 704.632996 303.584015 33.185001 345.238007 35.776001 362.023987 45.181999 408.61499 36.791 412.002991 33.176998 686.645996 46.089001 695.455994 52.577 735.106018 44.541 911.164978 48.995998 921.390991 49.619999 1094.787964 49.092999 1095.040039 44.928001 END IONS BEGIN IONS SCANS=1594 PEPMASS=631.5 CHARGE=3 COLLISION_ENERGY=0.0 138.462006 90.57 175.134003 65.246002 180.854004 61.040001 221.459 614.776001 264.268005 294.328003 265.269012 69.212997 270.165009 77.040001 300.614014 60.105999 303.196991 65.564003 306.718994 75.119003 379.088013 99.261002 413.244995 76.450996 466.15799 55.826 480.608002 82.525002 786.893982 88.461998 993.33197 124.473 END IONS BEGIN IONS SCANS=1595 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1596 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1597 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1598 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1599 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1600 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1601 PEPMASS=636.28101 CHARGE=1 COLLISION_ENERGY=0.0 57.034 21.497999 57.707001 17.021999 71.050003 102.764999 72.842003 38.019001 85.028999 268.59201 87.420998 41.029999 129.054993 19.125 131.085999 171.541 142.054993 12.793 173.106995 48.813 184.074005 61.404999 206.942993 40.787998 221.113007 144.938995 226.085999 528.877014 253.108994 141.069 289.507996 12.273 303.214996 22.566999 310.848999 13.214 343.157013 28.531 344.162994 132.748001 356.165009 31.437 368.161987 18.927999 386.17099 18.445 410.173004 16.638 END IONS BEGIN IONS SCANS=1602 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1603 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1604 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1605 PEPMASS=636.55701 CHARGE=1 COLLISION_ENERGY=0.0 50.394001 61.091 55.055 121.758003 59.049999 216.572006 67.055 63.501999 81.07 325.058014 95.085999 310.966003 109.100998 57.603001 115.264 43.801998 152.5 43.318001 179.041 26.728001 187.123001 36.941002 192.559006 31.504999 217.365997 256.261993 218.513 201.188995 296.639008 42.633999 303.207001 424.445007 316.342987 39.359001 337.27301 388.928009 339.289001 100.097 474.144012 35.747002 END IONS BEGIN IONS SCANS=1606 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1607 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1608 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1609 PEPMASS=639.42297 CHARGE=1 COLLISION_ENERGY=0.0 52.012001 3.585 60.865002 2.873 66.227997 2.727 69.07 1.09 83.306999 2.904 86.097 395.118011 130.065002 44.578999 132.080994 20.364 141.102005 83.056 154.158997 46.966999 159.091995 224.690002 199.181 164.889008 227.173004 197.164001 255.147995 39.745998 267.243011 39.737999 272.175995 151.240997 295.238007 34.881001 300.17099 222.886993 340.260986 46.964001 368.231995 34.834999 408.321014 7.517 413.255005 120.904999 423.239014 1.294 425.350006 8.907 453.34201 1.755 480.32901 0.945 481.316986 21.444 498.345001 16.483999 526.338013 24.792999 END IONS BEGIN IONS SCANS=1610 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1611 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1612 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1613 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1614 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1615 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1616 PEPMASS=644.49402 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 105.225998 71.085999 69.796997 74.453003 28.336 87.855003 28.549999 89.059998 770.737 133.085999 280.904999 133.347 51.966 172.794006 30.101999 177.110992 41.932999 219.591995 37.979 221.477997 368.213989 284.493011 68.778 294.524994 44.132 327.330994 44.851002 END IONS BEGIN IONS SCANS=1617 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1618 PEPMASS=0.0 CHARGE=0 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233.175003 464.778992 264.269012 1128.036987 265.272003 213.563995 283.263 97.245003 303.205994 87.359001 311.329987 42.874001 369.372009 277.289001 506.61499 29.426001 519.458008 24.499001 534.301025 27.740999 698.059998 24.245001 887.445984 27.122999 924.947021 30.202999 993.346008 35.425999 1041.136963 34.673 END IONS BEGIN IONS SCANS=1631 PEPMASS=650.297 CHARGE=1 COLLISION_ENERGY=0.0 54.985001 39.577 59.049999 29.936001 66.490997 26.76 71.050003 130.201996 85.028999 396.640991 99.043999 82.414001 131.085999 91.961998 184.072998 124.124001 192.552994 24.544001 217.005005 231.199005 219.238998 26.889999 226.085999 211.921005 253.108002 28.813 282.112 21.975 303.210999 50.005001 309.13501 13.939 343.154999 20.795 344.161987 206.518005 356.165009 22.964001 368.162994 31.281 394.175995 10.592 400.190002 16.716 END IONS BEGIN IONS SCANS=1632 PEPMASS=650.521 CHARGE=3 COLLISION_ENERGY=0.0 154.639008 105.976997 165.774994 32.058998 175.132996 236.046005 176.617004 57.476002 206.753998 61.369999 221.462997 330.902008 233.173996 169.852005 264.269012 967.348999 282.278992 119.821999 283.26001 32.543999 303.209015 320.300995 327.42099 57.304001 368.824005 56.316002 374.743011 65.610001 379.744995 32.969002 414.86499 32.875 528.955994 34.112 632.625977 130.707001 724.958008 44.513 753.125977 31.091999 END IONS BEGIN IONS SCANS=1633 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1634 PEPMASS=652.27502 CHARGE=1 COLLISION_ENERGY=0.0 57.034 24.957001 71.050003 278.072998 78.924004 30.040001 85.028999 417.203003 91.055 32.027 100.819 31.07 129.054993 78.93 131.085999 14.58 191.539001 15.468 213.076996 55.230999 220.281998 45.484001 221.488998 104.963997 226.085999 37.858002 242.080994 75.392998 269.104004 263.490997 293.105011 12.758 342.14801 45.737999 360.158997 222.817001 372.158997 44.028 384.158997 28.540001 398.178009 11.938 410.177002 10.482 438.539001 40.358002 END IONS BEGIN IONS SCANS=1635 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS 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41.071999 217.207993 144.039993 221.574005 186.145004 278.082001 34.856998 280.096985 28.384001 303.196991 99.316002 307.118988 198.979004 325.05899 48.118999 370.181 123.195 372.160004 305.278992 396.160004 173.582001 397.165985 67.250999 398.174011 227.927002 END IONS BEGIN IONS SCANS=1643 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1644 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1645 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1646 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1647 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1648 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1649 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1650 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1651 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1652 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1653 PEPMASS=660.61401 CHARGE=1 COLLISION_ENERGY=0.0 51.682999 19.058001 53.334999 24.365999 57.07 182.720993 59.049999 577.463013 71.085999 134.843994 85.111 105.929001 117.091003 42.541 153.003998 499.277008 155.018997 767.34198 161.332001 12.081 171.014008 3111.832031 218.013 38.743 219.485992 10.538 221.460007 211.996002 230.481995 11.713 274.492004 11.617 299.285004 7.173 303.199005 329.376007 306.130005 12.955 322.428009 12.895 386.86499 8.187 391.304993 582.359009 452.61499 9.695 510.730011 12.04 513.603027 6.493 605.210999 10.708 639.671997 10.168 END IONS BEGIN IONS SCANS=1654 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1655 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1656 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1657 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1658 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1659 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1660 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1661 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1662 PEPMASS=665.19 CHARGE=3 COLLISION_ENERGY=0.0 149.723007 98.117996 168.692993 38.082001 175.132004 61.639 182.541 57.487 208.498001 53.633999 217.279999 203.882004 233.175995 60.776001 277.658997 29.493 301.985992 27.372999 303.196991 536.445984 320.875 25.179001 403.274994 22.216999 440.204987 173.598007 441.212006 141.615005 496.266998 453.020996 497.270996 458.454987 553.335022 220.126007 609.398987 139.341003 1019.96698 32.756001 1036.578003 38.730999 1332.993042 28.475 END IONS BEGIN IONS SCANS=1663 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1664 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1665 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1666 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1667 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1668 PEPMASS=666.29303 CHARGE=1 COLLISION_ENERGY=0.0 57.034 24.288 61.514 13.635 71.050003 278.056 85.028999 317.553986 111.343002 13.679 129.054001 59.793999 131.085007 12.029 161.244995 8.445 178.945007 13.445 216.985992 156.332993 221.498993 34.198002 227.093994 109.928001 240.102005 25.468 256.096008 85.999001 283.121002 296.326996 303.201996 46.241001 325.128998 15.435 342.273987 16.844999 356.167999 39.014 374.175995 186.067001 386.175995 78.166 398.174011 30.768999 416.182007 19.864 426.169006 29.853001 END IONS BEGIN IONS SCANS=1669 PEPMASS=666.604 CHARGE=1 COLLISION_ENERGY=0.0 50.589001 28.68 53.785999 20.656 59.049999 24.18 117.454002 30.207001 131.065002 29.764999 153.003006 61.243999 155.018997 234.281006 171.014008 1006.304993 216.897003 248.186005 246.117996 34.810001 281.062988 22.796 303.207001 161.244003 355.019989 23.299999 END IONS BEGIN IONS SCANS=1670 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1671 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1672 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1673 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1674 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1675 PEPMASS=669.20398 CHARGE=3 COLLISION_ENERGY=0.0 140.352997 114.484001 152.695007 92.43 168.856995 61.094002 175.132996 381.450989 221.457993 1004.176025 230.304001 69.422997 233.175995 261.403992 242.929993 68.887001 269.509003 68.916 303.213013 95.414001 365.571014 78.616997 411.790009 96.362999 442.115997 103.278 519.448975 75.912003 526.301025 78.546997 557.69397 76.596001 569.30603 87.856003 577.422974 69.730003 END IONS BEGIN IONS SCANS=1676 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1677 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1678 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1679 PEPMASS=672.41699 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 58.748001 83.085999 64.152 85.028999 307.903015 95.085999 181.311005 97.028999 74.400002 127.039001 188.147003 145.050003 214.363007 163.059998 109.823997 217.626007 75.122002 218.348999 25.729 221.227005 51.028999 232.770996 12.086 239.238007 23.805 257.247986 31.438999 303.210999 28.465 313.273987 189.942993 332.158997 7.807 333.161987 6.778 383.281006 136.477997 401.287994 45.062 445.239014 5.119 446.246002 9.03 END IONS BEGIN IONS SCANS=1680 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1681 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1682 PEPMASS=673.41602 CHARGE=1 COLLISION_ENERGY=0.0 55.055 34.118999 61.028999 44.646999 71.050003 35.606998 83.050003 810.997009 101.059998 184.964005 113.059998 48.513 127.075996 366.324005 131.070999 70.718002 145.085999 57.597 206.022003 19.027 217.850006 45.131001 221.503998 46.419998 229.214996 19.059 251.164001 15.777 277.523987 7.786 280.13501 7.241 349.234985 13.864 END IONS BEGIN IONS SCANS=1683 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1684 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1685 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1686 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1687 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1688 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1689 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1690 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1691 PEPMASS=680.20001 CHARGE=3 COLLISION_ENERGY=0.0 155.841995 81.871002 170.516006 65.677002 175.132996 52.679001 179.761993 52.946999 217.235992 345.127991 221.440994 259.22699 252.983002 58.412998 303.209015 371.868011 317.993988 48.903999 439.200012 304.338013 494.28299 73.244003 495.265015 753.401978 551.328003 256.997986 555.530029 46.764 581.627991 45.817001 END IONS BEGIN IONS SCANS=1692 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1693 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1694 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1695 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1696 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1697 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1698 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1699 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1700 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1701 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1702 PEPMASS=682.25 CHARGE=1 COLLISION_ENERGY=0.0 60.630001 39.316002 75.896004 27.645 79.225998 24.972 83.422997 28.346001 91.055 161.378998 99.822998 31.362 162.054993 6.523 182.962006 27.360001 200.070999 16.226999 221.488998 125.248001 232.225998 29.224001 241.072998 9.551 256.061005 174.001999 278.080994 10.95 313.109009 9.015 328.130005 81.769997 346.144989 4.567 356.127991 356.821014 374.138 702.487 377.312012 42.615002 404.148987 8.044 416.151001 2.886 428.147003 1.876 456.183014 1.792 458.160004 2.949 484.174988 7.09 END IONS BEGIN IONS SCANS=1703 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1704 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1705 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1706 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1707 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1708 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1709 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1710 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1711 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1712 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1713 PEPMASS=684.26898 CHARGE=1 COLLISION_ENERGY=0.0 71.049004 19.336 73.046997 13.066 85.028999 75.358002 91.054001 55.535999 103.069 13.716 105.595001 14.028 136.470001 14.162 158.117996 10.373 184.074005 35.661999 214.087006 52.902 215.093994 60.911999 243.089005 236.367996 258.112 68.108002 284.091003 70.25 302.102997 111.723999 334.127991 31.774 358.13501 9.502 374.134003 9.901 375.143005 11.199 376.153992 725.28302 383.583008 10.09 444.772003 13.943 505.088989 11.86 522.210022 52.750999 END IONS BEGIN IONS SCANS=1714 PEPMASS=684.43201 CHARGE=1 COLLISION_ENERGY=0.0 83.050003 296.303986 84.081001 52.331001 102.055 56.612999 116.092003 159.681 127.074997 115.181 144.102005 258.21701 158.117996 496.794006 220.990005 25.243999 221.804993 69.041 223.419006 25.972 233.153 23.607 252.311005 24.948999 305.72699 33.369999 359.027008 62.324001 445.468994 9.724 494.980988 9.216 END IONS BEGIN IONS SCANS=1715 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1716 PEPMASS=686.43298 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 94.155998 85.028999 101.188004 95.085999 180.977997 97.046997 139.363007 127.039001 165.593002 145.048996 250.695999 163.059998 122.82 184.072998 40.353001 221.5 41.196999 235.242004 64.660004 253.251999 54.294998 271.261993 35.007999 307.765015 21.743999 327.289001 235.0 345.298004 19.577999 350.783997 11.413 397.295013 185.001007 562.671021 16.163 827.28302 15.948 END IONS BEGIN IONS SCANS=1717 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1718 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1719 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1720 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1721 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1722 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1723 PEPMASS=692.52197 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 295.027008 71.085999 225.729996 72.081001 567.942017 81.07 233.947006 86.097 420.730011 95.085999 279.502991 170.057999 198.341995 184.072998 3095.052002 216.845993 98.777 218.238007 56.366001 221.479996 526.85199 290.557007 12.627 292.907013 11.903 303.200012 59.987 338.178986 14.951 343.660004 12.641 365.739014 14.302 414.764008 12.09 425.502991 15.192 467.242004 9.327 484.312012 10.254 506.826996 16.365999 512.776001 11.228 523.471008 331.679993 554.612976 10.059 575.982971 13.313 END IONS BEGIN IONS SCANS=1724 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1725 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1726 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1727 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1728 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1729 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1730 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1731 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1732 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1733 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1734 PEPMASS=694.28601 CHARGE=1 COLLISION_ENERGY=0.0 71.050003 105.202003 83.050003 182.024994 85.031998 531.234985 91.055 284.294006 99.044998 87.980003 111.043999 184.410995 172.401993 23.634001 184.072998 161.546005 185.431 24.392 217.274994 68.768997 221.505005 63.227001 251.093994 36.620998 256.059998 209.425003 279.088989 48.909 303.200012 199.809998 342.147003 38.841999 356.127991 511.346985 357.845001 25.195999 362.134003 23.142 END IONS BEGIN IONS SCANS=1735 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1736 PEPMASS=696.26501 CHARGE=1 COLLISION_ENERGY=0.0 51.777 17.511 83.050003 57.416 85.037003 161.903 91.055 152.067993 99.043999 67.402 125.059998 27.330999 143.070007 22.367001 198.617996 13.535 200.070007 37.133999 212.067993 14.911 217.020996 115.244003 219.598007 20.660999 256.059998 134.921005 283.084991 10.324 303.213013 31.642 328.132996 58.231998 346.145996 6.947 356.127991 303.144012 374.139008 599.646973 404.152008 7.854 428.156006 9.479 432.417999 18.188999 534.234985 37.462002 END IONS BEGIN IONS SCANS=1737 PEPMASS=696.26599 CHARGE=1 COLLISION_ENERGY=0.0 65.496002 41.950001 68.344002 37.917999 73.603996 49.395 86.033997 39.051998 101.029999 43.362999 136.593994 48.192001 155.906006 42.240002 156.253006 24.691999 158.552002 39.466 175.119995 37.772999 218.410004 145.544006 221.485001 148.671997 238.085999 24.650999 238.845993 28.414 246.951004 35.587002 303.210999 105.653999 356.165009 28.528999 384.15799 347.050995 386.138 207.921005 412.153992 294.346008 532.195007 68.268997 END IONS BEGIN IONS SCANS=1738 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1739 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1740 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1741 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1742 PEPMASS=698.448 CHARGE=1 COLLISION_ENERGY=0.0 55.055 17.174 61.191002 19.615 72.081001 147.671005 83.050003 711.448975 98.097 182.376007 116.084999 460.333008 123.081001 38.587002 158.117996 1128.531006 217.044006 67.348999 219.419006 92.891998 219.798996 8.906 220.188995 30.799999 256.281006 8.983 291.498993 10.718 303.200012 17.068001 338.299988 8.708 386.335999 8.466 390.131012 10.464 END IONS BEGIN IONS SCANS=1743 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1744 PEPMASS=698.55402 CHARGE=3 COLLISION_ENERGY=0.0 144.492996 52.311001 150.526001 135.145996 153.516006 48.358002 175.132996 2274.331055 215.533997 30.879 217.326996 146.332993 221.460999 112.008003 233.175003 1723.577026 283.299988 31.299999 303.204987 1728.78894 311.303986 292.406006 341.339996 654.604004 344.208008 29.531 371.161987 30.23 383.876007 32.692001 471.059998 32.987999 480.277008 37.784 495.371002 28.400999 504.524994 29.627001 562.508972 35.084 577.732971 19.768 610.051025 23.972 800.155029 25.715 938.377014 36.473999 1064.178955 39.328999 1079.911987 26.944 END IONS BEGIN IONS SCANS=1745 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1746 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1747 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1748 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1749 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1750 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1751 PEPMASS=702.44299 CHARGE=1 COLLISION_ENERGY=0.0 72.081001 209.134995 83.050003 726.270996 84.081001 148.179993 98.097 272.039001 102.073997 374.386993 116.086998 613.057983 144.102005 1043.708008 158.117996 2059.445068 215.804001 14.767 219.102005 27.747 220.960999 94.768997 221.488998 32.060001 221.998001 42.230999 243.723999 9.507 273.024994 9.349 352.998993 6.076 388.197998 21.295 428.834991 11.522 442.859985 13.564 445.60199 1.991 END IONS BEGIN IONS SCANS=1752 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1753 PEPMASS=703.57501 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 92.835999 60.080002 754.754028 71.073997 112.726997 86.097 3241.065918 104.107002 276.049988 125.0 1531.305054 158.117004 0.477 184.072998 22250.447266 217.300003 8.832 218.389999 36.210999 218.688004 12.81 221.483994 310.816986 264.325012 20.104 284.330994 3.269 286.10199 0.216 303.201996 205.617004 341.372986 0.223 370.144012 0.187 374.140015 1.069 388.153992 3.879 399.570007 0.172 408.941986 0.221 478.787994 0.113 505.34201 0.024 508.345001 0.211 517.356018 0.066 537.148987 0.051 548.56897 0.213 END IONS BEGIN IONS SCANS=1754 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1755 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1756 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1757 PEPMASS=705.59302 CHARGE=1 COLLISION_ENERGY=0.0 53.479 79.757004 57.070999 236.494995 59.049999 105.757004 93.07 231.858994 95.085999 568.098022 105.07 542.348999 133.065002 315.644012 151.074997 541.619995 184.072998 806.559998 207.242996 27.162001 217.580002 381.380005 221.457993 48.916 231.371994 20.756001 242.067001 28.047001 288.316986 8.954 303.20401 256.071991 344.23999 10.738 412.393005 53.757 426.408997 20.215 436.394012 15.063 438.332001 57.530998 520.489014 17.77 524.75 15.577 527.078979 18.232 538.497009 92.814003 END IONS BEGIN IONS SCANS=1758 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1759 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1760 PEPMASS=706.53998 CHARGE=1 COLLISION_ENERGY=0.0 58.527 20.403999 60.081001 17.158001 68.292 16.514999 86.097 173.938004 89.767998 15.074 125.0 88.696999 153.548996 14.342 173.429993 16.344999 184.072998 1338.765015 185.076004 24.280001 216.240997 14.618 221.479996 119.525002 270.924988 15.115 285.868988 17.955 342.391998 23.051001 END IONS BEGIN IONS SCANS=1761 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1762 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1763 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1764 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1765 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1766 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1767 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1768 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1769 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1770 PEPMASS=713.27002 CHARGE=1 COLLISION_ENERGY=0.0 71.050003 11.235 83.050003 11.509 84.081001 86.995003 85.028999 16.981001 91.055 23.643 123.116997 64.206001 140.067993 26.75 159.065002 70.614998 216.119995 256.908997 221.490005 19.445 221.845993 21.497 238.087006 43.876999 254.080994 84.442001 256.061005 35.916 282.075989 67.126999 286.106995 91.693001 298.200012 27.639999 314.105011 27.804001 356.127991 43.407001 374.139008 45.658001 385.118011 38.235001 404.14801 35.604 411.135986 25.434 427.128998 13.513 487.171997 12.284 499.300995 11.467 501.178009 34.659 502.188995 205.792999 533.20697 394.696991 END IONS BEGIN IONS SCANS=1771 PEPMASS=713.41602 CHARGE=1 COLLISION_ENERGY=0.0 50.528 48.419998 81.07 192.578995 84.081001 446.789001 102.091003 52.195999 115.039001 65.260002 123.116997 467.833008 159.065002 376.622009 184.074005 19.656 216.123001 1512.71106 216.910995 77.585999 221.498993 449.372009 226.468002 17.636999 298.201996 205.738998 303.194 109.969002 309.166992 67.578003 327.178009 76.613998 333.421997 16.225 388.154999 46.366001 395.239014 15.153 405.514008 22.976999 406.464996 16.202999 422.393005 16.408001 425.251007 202.042999 457.242004 18.171 475.243011 18.667999 487.971985 22.163 499.303009 9.966 520.672974 22.396999 528.562012 20.641001 END IONS BEGIN IONS SCANS=1772 PEPMASS=713.56403 CHARGE=3 COLLISION_ENERGY=0.0 156.666 113.598 162.841003 97.43 175.132996 455.894012 217.957001 287.794006 225.854996 68.323997 232.593994 51.908001 233.173004 257.346008 246.716003 57.069 274.140991 50.908001 303.205994 847.599976 312.776001 48.681 327.612 44.243 394.862 48.254002 454.649994 50.310001 465.726013 44.882 624.052979 111.764 956.578003 58.409 1123.136963 52.584 1176.323975 60.979 1177.233032 59.452 END IONS BEGIN IONS SCANS=1773 PEPMASS=713.565 CHARGE=3 COLLISION_ENERGY=0.0 165.112 108.341003 166.311996 83.07 175.132996 309.730988 202.313995 82.716003 221.457001 765.242981 250.483994 113.709999 317.713013 96.900002 445.710999 90.702003 979.239014 103.143997 1043.561035 101.267998 END IONS BEGIN IONS SCANS=1774 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1775 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1776 PEPMASS=716.45801 CHARGE=1 COLLISION_ENERGY=0.0 55.055 60.743999 57.070999 10.149 72.081001 503.863007 83.050003 2470.375 87.044998 121.848 98.097 628.692993 116.087997 1646.067993 123.081001 139.615005 158.117996 3900.951904 184.072998 53.936001 217.237 16.848 218.697998 23.570999 221.490997 38.411999 233.154007 79.096001 272.184998 7.752 289.179993 3.857 303.196991 41.526001 321.596985 0.468 340.488007 3.406 342.227997 13.581 397.94101 4.734 408.273987 14.664 409.127991 5.367 409.901001 4.691 423.878998 0.483 464.300995 8.859 482.433014 9.902 522.34198 19.844 540.354004 26.162001 549.612 4.676 558.362976 38.702 575.5 39.091999 END IONS BEGIN IONS SCANS=1777 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1778 PEPMASS=717.52002 CHARGE=1 COLLISION_ENERGY=0.0 53.751999 28.104 57.070999 50.576 71.085999 82.342003 77.805 41.318001 85.101997 26.627001 86.097 78.807999 135.337006 22.627001 184.074005 467.21701 220.792999 76.636002 221.488998 14.694 223.889999 21.136999 270.075989 5.934 298.346985 797.544983 303.196991 7.103 327.122986 10.365 364.036987 20.825001 370.140991 60.692001 388.154999 118.017998 END IONS BEGIN IONS SCANS=1779 PEPMASS=719.57397 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 190.298004 59.049999 95.321999 71.085999 103.023003 93.07 148.658005 105.07 246.253006 136.076004 191.904999 147.065002 522.526978 164.070999 241.880005 184.072998 841.215027 216.828003 120.063004 218.705994 19.937 221.468994 214.033005 271.346985 11.627 278.746002 13.557 303.209015 102.734001 374.377991 150.582993 379.601013 20.638 386.377991 79.568001 402.372986 135.154999 430.367004 27.308001 460.153992 24.877001 END IONS BEGIN IONS SCANS=1780 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1781 PEPMASS=720.45502 CHARGE=1 COLLISION_ENERGY=0.0 55.830002 18.775999 69.033997 42.028 72.081001 114.428001 83.050003 34.087002 98.097 143.742004 113.059998 130.651993 116.091003 389.036011 158.117996 876.309998 186.419998 15.898 209.322006 30.287001 219.432999 56.675999 221.475006 25.316 229.820007 12.3 279.617004 14.392 303.204987 38.858002 327.307007 10.751 450.355011 17.674 END IONS BEGIN IONS SCANS=1782 PEPMASS=720.59198 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 182.259995 60.081001 373.160004 86.097 1889.0 104.107002 117.727997 109.065002 75.093002 125.0 862.598999 147.067993 19.955 184.072998 13746.418945 185.076996 14.981 217.139999 45.117001 219.378006 27.077 221.210999 1.795 221.479996 353.584015 298.601013 1.168 303.201996 46.175999 309.277008 1.34 370.140991 1.01 371.145996 1.018 388.156006 2.598 411.148987 0.631 451.30899 0.533 451.492004 0.57 456.256012 5.144 496.567993 0.564 513.435974 0.503 END IONS BEGIN IONS SCANS=1783 PEPMASS=721.58899 CHARGE=1 COLLISION_ENERGY=0.0 57.07 50.514 71.085999 69.781998 86.097 134.315994 93.07 94.513 105.07 116.750999 147.067001 53.729 148.074997 28.591999 164.070007 25.288 184.072998 931.879028 185.076996 143.477997 235.268005 10.284 235.464996 11.481 244.166 10.075 303.207001 126.792999 303.441986 13.763 310.544006 15.063 374.377991 21.809999 449.412994 20.888 END IONS BEGIN IONS SCANS=1784 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1785 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1786 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1787 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1788 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1789 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1790 PEPMASS=730.474 CHARGE=1 COLLISION_ENERGY=0.0 72.081001 84.038002 83.050003 502.010986 98.097 125.291 116.089996 310.875 123.080002 33.970001 158.117996 673.538025 169.651993 18.566 217.802994 31.579 229.690002 19.4 235.679001 18.851 257.069 5.62 303.200012 79.804001 308.653992 26.329 372.122986 15.32 390.132996 37.585999 422.15799 7.357 551.710022 5.958 END IONS BEGIN IONS SCANS=1791 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1792 PEPMASS=732.453 CHARGE=1 COLLISION_ENERGY=0.0 53.837002 23.277 69.070999 74.002998 83.050003 181.509995 113.059998 248.574005 123.081001 84.907997 158.117996 204.315994 174.112 58.952999 184.072998 433.419006 193.121994 35.317001 221.488998 53.727001 270.477997 17.697001 277.140991 25.754 295.154999 20.246 307.190002 17.487 321.730011 20.792999 347.221985 7.825 365.233002 8.336 368.756989 19.823999 393.227997 5.265 411.237 3.004 470.817993 24.583 538.340027 5.706 556.348022 42.715 END IONS BEGIN IONS SCANS=1793 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1794 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1795 PEPMASS=732.55298 CHARGE=1 COLLISION_ENERGY=0.0 58.067001 8.147 60.081001 330.923004 71.073997 64.751999 86.097 1376.175049 98.985001 11.71 104.107002 106.935997 125.0 644.952026 173.130997 3.604 184.072998 9266.869141 185.076996 35.214001 217.143005 30.655001 218.858994 1.897 219.578995 2.232 244.009003 0.691 259.95401 0.709 280.386993 0.63 293.049011 0.61 296.645996 0.688 303.201996 73.818001 313.368011 0.551 352.834991 0.416 383.828003 0.274 392.697998 0.239 396.932007 0.253 404.320007 0.558 465.803009 0.167 478.328003 0.265 515.004028 0.454 571.802002 0.321 END IONS BEGIN IONS SCANS=1796 PEPMASS=734.46802 CHARGE=1 COLLISION_ENERGY=0.0 55.055 47.436001 72.081001 336.141998 83.050003 1518.56897 87.044998 87.912003 98.097 415.027008 116.091003 1103.046021 144.102997 8.961 158.117996 2553.818115 184.072998 708.630005 218.248001 16.017 221.082001 14.829 221.475998 10.068 233.154007 19.613001 272.272003 10.17 288.03299 3.844 303.200989 3.24 322.080994 3.304 347.846985 3.68 372.865997 3.962 406.921997 4.274 408.272003 0.705 440.648987 1.635 464.302002 0.44 484.683014 4.069 510.976013 4.175 517.783997 1.417 522.338989 1.091 558.366028 6.095 576.372009 3.456 END IONS BEGIN IONS SCANS=1797 PEPMASS=734.56897 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 199.904007 60.081001 815.283997 83.050003 120.276001 86.097 3442.677979 104.107002 212.682999 125.0 1615.046021 158.117996 251.626999 184.072998 23704.945312 185.076996 133.992004 186.078003 10.047 218.039993 3.745 218.931 21.785 221.503006 4.886 298.346985 0.141 303.200012 301.166992 351.514008 1.117 354.584991 0.071 364.34201 0.08 399.450989 0.068 409.196991 0.104 414.38501 0.241 443.718994 0.08 469.527008 0.058 482.295013 0.081 512.732971 0.044 551.317017 0.037 590.500977 0.018 620.364014 0.017 END IONS BEGIN IONS SCANS=1798 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1799 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1800 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1801 PEPMASS=738.44 CHARGE=1 COLLISION_ENERGY=0.0 78.404999 53.418999 82.046997 73.097 83.050003 103.608002 92.093002 21.622 116.088997 197.044006 123.080002 31.723 158.117996 78.223999 169.955002 24.648001 172.626007 22.572001 217.136002 77.862999 218.335999 73.388 279.121002 20.135 291.157013 26.673 297.131012 148.031006 303.208008 176.391006 309.167999 220.440994 337.164001 43.463001 387.21701 24.402 392.240997 40.498001 404.279999 26.466999 405.22699 200.712006 423.235992 75.954002 454.240997 186.695999 466.278992 163.278 494.27301 45.587002 500.332001 16.163 518.343018 34.400002 548.788025 25.013 562.335999 201.671997 580.346008 407.385986 612.336975 10.795 END IONS BEGIN IONS SCANS=1802 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1803 PEPMASS=739.50403 CHARGE=1 COLLISION_ENERGY=0.0 52.817001 55.446999 56.191002 33.117001 57.070999 131.561996 59.049999 703.344971 75.353996 29.583 124.949997 83.186996 197.065002 101.078003 213.005997 277.001007 214.985992 239.714005 217.119995 173.455994 221.453995 295.369995 229.001999 725.038025 300.125 25.724001 303.201996 286.790985 307.156006 121.973 325.834991 26.639 348.911011 35.884998 361.372986 23.924999 368.178986 28.325001 369.052002 27.636 402.61499 23.728001 END IONS BEGIN IONS SCANS=1804 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1805 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1806 PEPMASS=742.45599 CHARGE=1 COLLISION_ENERGY=0.0 55.055 59.681999 72.081001 183.242004 83.050003 2113.434082 87.044998 84.202003 98.097 322.920013 116.079002 590.221008 158.117996 2070.908936 184.072998 109.536003 216.925003 14.529 218.791 33.207001 221.492004 31.896999 243.356995 7.206 244.998001 11.201 270.040009 17.775999 303.201996 101.546997 309.167999 1.129 370.106995 4.544 388.115997 72.002998 402.865997 9.273 406.761993 10.749 425.25 11.367 449.839996 9.3 461.279999 10.983 500.806 11.123 529.481018 3.461 564.89801 8.582 584.356995 24.372999 END IONS BEGIN IONS SCANS=1807 PEPMASS=742.54401 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 111.009003 59.049999 201.542007 69.070999 130.283005 71.085999 86.339996 97.101997 223.542999 125.096001 268.588989 139.112 193.136993 143.106003 129.876007 146.981995 29.572001 184.072998 279.877991 221.464996 182.117996 227.647003 20.58 243.423004 18.443001 251.516998 21.091 311.292999 21.676001 379.25 28.216 END IONS BEGIN IONS SCANS=1808 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1809 PEPMASS=745.31897 CHARGE=1 COLLISION_ENERGY=0.0 54.911999 60.358002 66.811996 48.085999 83.050003 199.425003 85.028999 81.300003 86.097 44.955002 99.044998 55.349998 147.779999 42.562 152.020996 39.577999 175.511993 44.977001 184.072998 364.485992 185.981003 49.011002 217.927994 269.964996 221.498993 164.677994 256.062012 48.438999 303.203003 75.367996 356.127014 302.919006 END IONS BEGIN IONS SCANS=1810 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1811 PEPMASS=746.45099 CHARGE=1 COLLISION_ENERGY=0.0 72.081001 46.390999 83.050003 422.35199 89.059998 59.004002 102.092003 39.721001 116.093002 169.300003 144.102005 226.098007 158.117996 652.289001 184.072998 121.793999 221.307999 26.1 221.477997 59.838001 258.53299 17.381001 271.627014 20.504 310.872009 18.787001 366.13501 28.452999 END IONS BEGIN IONS SCANS=1812 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1813 PEPMASS=746.56799 CHARGE=1 COLLISION_ENERGY=0.0 57.001999 10.371 60.081001 194.440994 71.073997 19.256001 86.097 767.465027 89.059998 12.81 104.107002 62.019001 125.0 382.391998 184.072998 5353.065918 185.076996 31.231001 217.570999 10.155 218.643005 9.118 219.520996 8.685 221.460007 25.504 303.20401 28.570999 304.55899 2.154 310.808014 2.089 326.378998 3.019 327.381989 2.955 389.641998 1.875 416.725006 2.122 460.579987 1.862 462.90799 2.039 476.411011 2.13 501.127014 1.952 534.166992 1.777 542.044006 1.891 544.575989 1.823 581.314026 1.814 END IONS BEGIN IONS SCANS=1814 PEPMASS=746.60699 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 151.546005 60.081001 491.151001 71.072998 59.263 86.097 1999.10498 104.107002 170.001999 125.0 912.53302 149.856995 2.279 184.072998 13678.886719 185.076996 79.398003 216.992004 22.941 217.410004 4.129 219.453995 62.674 221.472 52.216 279.59201 0.63 294.339996 0.678 303.200012 209.220993 327.384003 0.512 341.326996 0.66 342.480011 0.578 387.411987 0.388 408.04599 0.471 446.083008 0.342 467.789001 0.303 490.308014 0.313 494.234009 0.322 524.955994 0.301 543.685974 0.427 544.671021 0.312 561.203979 0.314 END IONS BEGIN IONS SCANS=1815 PEPMASS=747.25299 CHARGE=3 COLLISION_ENERGY=0.0 156.304993 39.203999 175.132996 45.533001 184.074005 1053.508057 185.076996 162.835007 217.242004 228.746002 221.453995 84.975998 233.177002 35.875999 303.207001 148.472 392.763 44.659 426.720001 47.058998 459.808014 42.618 END IONS BEGIN IONS SCANS=1816 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1817 PEPMASS=747.59003 CHARGE=3 COLLISION_ENERGY=0.0 175.132004 104.592003 182.205994 26.774 184.074005 2112.556885 185.076004 251.037003 217.220001 616.348022 220.414001 60.483002 278.053009 17.049 303.20401 387.230011 353.187988 21.159 398.70401 23.624001 414.552002 22.096001 458.763 32.463001 494.380005 17.778999 497.316986 18.995001 507.067993 20.183001 538.497009 36.362 721.651001 31.598 804.84198 28.950001 843.801025 21.0 930.357971 25.639 951.559021 20.819 1191.75 21.115999 1602.837036 30.862 1604.607056 21.801001 END IONS BEGIN IONS SCANS=1818 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1819 PEPMASS=748.448 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 30.809 72.081001 151.429001 83.050003 73.857002 87.044998 33.388 98.097 236.710007 116.081001 330.817993 158.117004 947.567993 195.634995 16.226999 206.018005 16.584999 213.697006 19.311001 220.440002 2.161 221.473999 86.157997 233.154007 3.04 272.18399 1.041 278.774994 0.775 286.199005 0.757 303.205994 0.728 323.183014 0.879 358.220001 1.104 375.279999 0.69 381.225006 0.763 384.803009 0.859 480.295013 11.316 495.950989 0.69 END IONS BEGIN IONS SCANS=1820 PEPMASS=748.48499 CHARGE=1 COLLISION_ENERGY=0.0 52.924 11.094 59.049999 8.128 72.081001 149.880005 83.050003 686.723022 98.097 172.248993 113.059998 21.146 116.088997 516.028992 158.117996 1238.083008 184.072998 42.923 217.0 23.256001 221.483002 48.032001 221.955994 19.981001 233.153 4.083 301.061005 2.238 303.196991 18.996 310.015015 12.828 522.343994 3.353 540.348022 3.228 END IONS BEGIN IONS SCANS=1821 PEPMASS=748.58002 CHARGE=1 COLLISION_ENERGY=0.0 54.958 9.391 59.049999 28.152 59.862999 5.67 60.081001 42.583 86.097 203.479004 113.810997 7.834 119.324997 6.728 125.0 99.014 184.072998 1404.375 185.076996 52.119999 186.076996 7.808 216.966995 62.105999 221.477997 35.323002 303.197998 16.625 322.882996 8.456 END IONS BEGIN IONS SCANS=1822 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1823 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1824 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1825 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1826 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1827 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1828 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1829 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1830 PEPMASS=756.55298 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 134.024002 59.049999 117.030998 71.085999 107.244003 85.101997 21.224001 86.097 296.173004 95.085999 60.68 146.981995 616.427002 184.072998 129.205994 191.878006 15.346 221.686996 13.646 222.369003 14.14 263.598999 13.716 275.778992 17.584 303.20401 154.804993 551.499023 98.614998 573.482971 157.421005 END IONS BEGIN IONS SCANS=1831 PEPMASS=758.57001 CHARGE=1 COLLISION_ENERGY=0.0 58.067001 44.959999 60.081001 1593.307983 71.073997 336.424988 86.097 6601.804199 98.985001 145.865005 104.107002 483.079987 125.0 3149.454102 167.056 0.635 184.072998 42392.988281 216.917007 12.493 217.201996 1.084 221.464005 1.006 239.095001 2.177 281.050995 0.296 285.01001 0.167 299.062012 26.681 303.204987 140.537994 344.975006 1.629 355.069 1.101 359.028015 5.985 371.96701 0.003 402.850006 0.002 415.036011 1.192 429.085999 0.018 478.326996 8.811 496.338989 25.280001 502.32901 6.515 575.504028 0.055 END IONS BEGIN IONS SCANS=1832 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1833 PEPMASS=760.46503 CHARGE=1 COLLISION_ENERGY=0.0 60.082001 11.517 72.081001 132.552994 83.050003 521.026978 86.097 85.364998 98.097 154.925995 116.089996 444.256012 158.117996 943.812988 184.072998 558.163025 185.076996 53.088001 186.076996 19.423 217.154999 7.387 219.688995 3.554 233.154007 18.52 289.179993 1.375 303.195007 1.55 307.190002 1.034 342.227997 2.37 347.221008 0.51 365.230988 1.107 408.274994 3.073 459.507996 0.943 464.303009 1.34 490.643005 0.333 522.343018 4.68 540.353027 0.466 566.338013 0.311 584.359009 9.379 END IONS BEGIN IONS SCANS=1834 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1835 PEPMASS=762.59497 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 5.366 60.082001 56.153999 71.073997 11.001 86.097 203.710999 87.099998 24.108 104.107002 16.313 125.0 95.022003 127.004997 2.337 184.072998 1304.505981 185.076996 163.177002 186.078003 82.549004 187.080994 5.526 217.485001 15.015 303.200012 3.766 378.246002 1.644 386.432007 1.768 549.841003 1.932 564.101013 2.262 692.35498 2.007 END IONS BEGIN IONS SCANS=1836 PEPMASS=763.59802 CHARGE=1 COLLISION_ENERGY=0.0 57.034 6.912 59.049999 44.488998 60.081001 45.390999 70.957001 7.363 86.097 163.533005 87.099998 30.448999 125.0 84.597 152.126007 6.928 184.072998 1070.727051 185.076996 248.169998 186.078003 130.880005 217.093994 46.261002 217.524002 73.688004 303.188995 10.771 359.398987 7.312 421.64801 7.536 END IONS BEGIN IONS SCANS=1837 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1838 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1839 PEPMASS=768.54901 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 2308.310059 67.055 1106.170044 71.085999 1846.13501 81.07 1564.067017 86.097 1442.661011 95.085999 1809.60498 184.074005 10255.759766 203.179001 460.045013 217.641998 183.630997 221.485992 301.798004 267.268005 72.343002 269.226013 19.854 303.204987 344.09201 310.311005 52.23 330.278015 101.288002 341.304993 3008.260986 385.303009 0.425 395.315002 14.331 396.091003 1.318 418.130005 0.399 430.82901 0.292 460.186005 0.389 479.967987 0.22 488.244995 0.5 519.02002 0.102 519.971008 0.343 560.791016 0.108 564.997009 0.288 586.072021 0.192 618.893005 0.149 621.546997 0.22 627.534973 1222.993042 637.408997 0.514 648.455994 0.081 END IONS BEGIN IONS SCANS=1840 PEPMASS=769.55402 CHARGE=2 COLLISION_ENERGY=0.0 119.085999 59.390999 124.973999 112.334 146.981995 259.795013 155.815002 58.300999 184.072998 2433.279053 185.076004 180.335999 218.729004 46.752998 221.462006 250.328003 227.220993 15.87 285.908997 14.063 291.037994 25.417 303.213013 245.434006 341.304993 152.272995 342.308014 215.048996 406.27301 17.438 464.820007 10.527 597.487976 11.012 628.536987 605.857971 1153.317993 10.665 END IONS BEGIN IONS SCANS=1841 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1842 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1843 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1844 PEPMASS=772.58301 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 299.468994 60.081001 1161.067993 71.073997 214.589005 86.097 5053.341797 104.107002 330.822998 125.0 2357.929932 184.072998 32812.316406 185.080002 54.844002 216.875 6.254 217.113007 0.83 219.630005 3.067 221.483994 144.464996 280.678009 0.018 296.613007 0.013 303.203003 463.052002 335.880005 0.011 350.446991 0.01 359.877991 0.024 369.988007 0.011 377.488007 0.022 409.621002 0.128 418.878998 0.014 433.562988 0.013 460.330994 0.018 462.587006 0.023 466.156006 0.01 468.915009 0.012 486.351013 0.013 540.247009 0.003 556.679993 0.019 590.219971 0.003 591.353027 0.011 599.814026 0.002 600.919006 0.003 641.252991 0.003 657.827026 0.004 661.676025 0.003 717.674011 0.003 END IONS BEGIN IONS SCANS=1845 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1846 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1847 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1848 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1849 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1850 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1851 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1852 PEPMASS=777.28101 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 54.021 86.097 111.095001 91.055 366.194 98.663002 28.856001 105.899002 32.793999 115.559998 28.285 151.774002 31.421 184.072998 554.716003 185.076996 37.950001 192.376999 31.496 217.585007 32.567001 220.059998 87.994003 221.481995 64.214996 265.484985 35.007 303.203003 49.104 339.997009 15.236 374.666992 18.152 402.65799 15.463 553.177002 20.188 565.16803 30.370001 581.169006 26.136999 609.166992 23.141001 620.942993 50.344002 627.174988 45.792 699.247009 50.889999 717.262024 52.415001 727.236023 51.351002 END IONS BEGIN IONS SCANS=1853 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1854 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1855 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1856 PEPMASS=780.552 CHARGE=1 COLLISION_ENERGY=0.0 57.07 472.441986 67.055 544.635986 71.085999 330.085999 81.07 669.93103 86.097 2580.888916 95.085999 625.767029 146.981995 5564.367188 148.315994 1.115 163.014999 14.541 164.938995 4.369 184.072998 125.257004 219.332993 5.244 221.455994 11.071 239.237 49.049999 263.237 29.542999 275.506012 1.065 303.200012 135.983002 309.278015 2.815 319.264008 0.572 336.868988 0.659 340.243988 0.529 359.602997 0.429 370.496002 0.284 385.98999 0.31 441.237 24.301001 443.257996 0.854 445.417999 0.568 446.660004 0.579 465.237 166.136993 478.328003 7.758 502.32901 2.93 510.851013 0.449 524.312012 5.448 547.171997 0.587 573.062988 0.377 575.502991 832.940002 597.484985 2365.387939 612.531006 0.661 632.716003 0.875 651.401001 0.177 694.945007 0.188 710.562012 0.281 716.47699 0.982 719.013 1.307 721.070984 0.258 721.47699 291.921997 END IONS BEGIN IONS SCANS=1857 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1858 PEPMASS=780.552 CHARGE=1 COLLISION_ENERGY=0.0 57.07 88.249001 59.049999 90.567001 67.055 92.550003 81.07 97.978996 86.097 395.388 146.981995 941.919983 209.979004 8.276 221.453995 36.613998 225.022003 9.969 303.199005 41.373001 575.500977 111.764999 END IONS BEGIN IONS SCANS=1859 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1860 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1861 PEPMASS=782.57001 CHARGE=1 COLLISION_ENERGY=0.0 58.067001 30.879999 60.081001 972.088989 71.073997 221.240997 86.097 4147.328125 98.985001 72.384003 104.107002 281.343994 125.0 2000.167969 146.981995 65.496002 184.072998 25072.601562 216.822006 0.658 218.257004 0.439 219.205002 0.627 219.473999 0.323 221.496994 7.341 289.231995 0.119 295.346008 0.098 303.200989 74.142998 341.181 0.602 373.227997 0.088 374.153015 0.383 391.190002 0.035 405.225006 0.073 449.231995 0.057 453.075989 0.012 470.226013 0.009 478.328003 5.252 496.339996 9.908 502.440002 0.02 517.973999 0.009 526.328003 4.605 562.333984 0.139 577.515991 0.045 577.84198 0.007 586.356995 0.007 599.495972 13.3 607.330994 0.029 651.856995 0.011 661.726013 0.006 662.096985 0.002 662.807983 0.006 694.075012 0.003 717.026978 0.022 720.427979 0.258 721.435974 0.024 END IONS BEGIN IONS SCANS=1862 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1863 PEPMASS=786.59998 CHARGE=1 COLLISION_ENERGY=0.0 58.067001 22.778999 60.081001 1526.213989 71.073997 363.183014 86.097 6380.925781 98.985001 144.156998 104.107002 496.848999 125.0 3095.200928 184.072998 40851.117188 185.076996 734.291992 186.078003 240.819 217.210007 0.211 221.483994 0.141 257.053009 0.122 282.940002 0.007 291.21701 0.003 303.204987 83.735001 454.223999 0.004 502.325989 21.77 506.359985 4.092 516.643982 0.009 524.369019 9.82 533.5 0.016 603.539978 0.015 END IONS BEGIN IONS SCANS=1864 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1865 PEPMASS=789.61603 CHARGE=1 COLLISION_ENERGY=0.0 60.081001 77.627998 71.073997 18.552 86.097 290.735992 87.099998 48.437 104.107002 21.038 125.0 147.634995 126.002998 6.981 184.072998 1914.06897 185.076996 346.812988 186.078003 107.307999 187.080994 8.532 221.466003 6.746 287.148987 0.922 291.096008 1.405 359.638 1.061 END IONS BEGIN IONS SCANS=1866 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1867 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1868 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1869 PEPMASS=792.55298 CHARGE=1 COLLISION_ENERGY=0.0 57.07 1108.800049 67.055 944.395996 71.085999 774.369019 81.07 771.049011 91.055 910.880005 95.085999 908.27002 184.072998 2994.771973 216.792999 42.696999 217.164993 784.879028 217.936996 169.634995 218.908997 35.933998 220.671005 65.345001 286.872009 3.746 291.269012 5.513 303.209991 593.536987 331.98999 4.789 341.306 21.360001 351.398987 4.284 407.239014 14.16 407.487 6.361 408.242004 14.549 454.070007 6.387 460.835999 7.928 466.828003 6.656 519.018982 8.169 528.828003 4.124 568.97699 3.924 575.982971 4.487 584.179993 7.332 615.008972 7.308 637.523987 6.688 650.30603 7.569 651.534973 311.938995 END IONS BEGIN IONS SCANS=1870 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1871 PEPMASS=794.60199 CHARGE=1 COLLISION_ENERGY=0.0 57.07 11.193 59.049999 39.960999 60.082001 31.796 81.07 15.223 86.097 248.798004 125.0 80.480003 146.981995 115.833 184.074005 1272.55603 221.468002 86.733002 303.20401 12.023 337.399994 9.193 365.417999 9.14 367.593994 14.732 END IONS BEGIN IONS SCANS=1872 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1873 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1874 PEPMASS=796.52002 CHARGE=1 COLLISION_ENERGY=0.0 56.457001 13.77 59.049999 76.873001 60.081001 41.603001 71.077003 40.376999 86.097 266.003998 125.0 91.462997 146.981995 34.966999 162.955994 96.362999 182.789993 9.932 184.074005 1238.458008 199.841003 5.934 221.468994 16.363001 303.192993 34.626999 372.0 12.883 376.899994 6.453 END IONS BEGIN IONS SCANS=1875 PEPMASS=796.586 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 49.150002 59.049999 92.041 60.081001 491.78299 71.074997 160.429993 86.097 2417.97998 104.107002 161.419998 125.0 1285.755005 146.981995 270.178009 162.955994 620.523987 184.072998 17666.646484 185.076996 138.595001 218.274994 38.099998 221.473999 152.600006 257.105011 0.39 281.906006 0.19 287.877991 0.219 303.20401 244.923004 318.619995 0.295 342.489014 0.225 345.061005 0.216 383.455994 0.169 388.156006 0.222 417.125 0.221 421.276001 0.193 439.618988 0.204 458.160004 0.207 462.369995 0.151 517.861023 0.158 533.103027 0.16 535.710022 0.093 582.215027 0.328 594.135986 0.106 608.934998 0.277 613.510986 23.014999 625.047974 0.192 632.895996 0.17 651.861023 0.087 667.236023 0.203 722.927002 0.157 732.911011 0.084 737.447021 111.259003 813.362 0.346 836.429993 0.319 END IONS BEGIN IONS SCANS=1876 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1877 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1878 PEPMASS=800.61499 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 376.778015 60.081001 1125.626953 71.077003 274.75 86.097 5250.943848 104.107002 348.290009 125.0 2461.121094 156.078003 0.819 163.014999 25.326 184.074005 32162.091797 185.076996 272.588013 217.214005 53.108002 217.701996 4.777 221.477005 197.315994 284.446014 0.132 289.428986 0.021 303.203003 381.001007 333.850006 0.017 343.201996 0.019 345.389008 0.011 376.151001 0.014 401.997986 0.018 427.104004 0.01 438.54599 0.005 458.307007 0.005 466.362 0.004 471.286011 0.016 478.328003 0.01 478.553986 0.01 502.328003 5.965 517.52002 0.01 529.530029 0.009 544.000977 0.002 581.362 0.009 582.973022 0.003 583.939026 0.004 591.901001 0.003 602.679993 0.003 612.953979 0.004 617.557007 0.004 643.249023 0.003 652.432007 0.004 681.640991 0.004 686.174988 0.002 END IONS BEGIN IONS SCANS=1879 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1880 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1881 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1882 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1883 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1884 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1885 PEPMASS=808.58502 CHARGE=1 COLLISION_ENERGY=0.0 58.366001 25.849001 60.081001 157.643997 71.073997 31.110001 86.097 860.174988 104.107002 64.928001 122.865997 7.459 125.0 408.002014 146.981995 75.501999 184.072998 5038.398926 216.945999 14.004 218.345001 13.091 218.800995 100.067001 220.725998 24.969999 221.487 10.56 285.61499 1.055 298.852997 2.153 303.200012 77.718002 310.321991 2.511 344.058014 1.226 361.386993 1.459 394.709015 7.899 404.041992 1.96 456.049988 7.933 500.799988 1.442 507.346985 1.222 552.054016 1.481 END IONS BEGIN IONS SCANS=1886 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1887 PEPMASS=810.59998 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 56.622002 60.081001 1253.083008 71.073997 324.95401 86.097 5394.387207 104.107002 405.084015 125.0 2549.479004 146.981995 111.455002 184.072998 32235.3125 185.076996 338.707001 186.078003 88.408997 217.199005 7.259 218.348007 0.171 221.535004 1.008 240.789993 0.066 301.132996 0.004 303.203003 80.968002 313.095001 0.003 341.303009 0.011 352.720001 0.005 373.07901 0.031 393.242004 0.004 393.79599 0.004 416.359009 0.001 416.692993 0.002 432.368988 0.004 433.734985 0.004 440.722992 0.056 463.747986 0.002 500.52301 0.001 502.104004 0.002 506.360992 3.415 524.369995 12.266 524.830017 0.004 526.317993 1.924 527.338013 0.002 568.760986 0.002 574.239014 0.002 605.541992 3.774 614.963989 0.001 621.39801 0.004 627.526978 14.801 644.382019 0.001 656.099976 0.003 666.448975 0.001 703.908997 0.001 740.549988 0.011 751.507996 0.001 751.741028 0.005 END IONS BEGIN IONS SCANS=1888 PEPMASS=812.61499 CHARGE=1 COLLISION_ENERGY=0.0 60.081001 275.786011 71.072998 64.973999 86.097 1345.016968 98.984001 15.809 104.107002 88.564003 125.0 633.974976 184.072998 8145.937012 185.076996 232.994995 186.078003 54.362 218.524002 22.931 219.908997 9.168 221.035004 12.951 254.977997 4.035 288.934998 0.865 303.200989 27.149 361.457001 0.832 371.985992 0.462 375.084991 1.489 384.257996 2.938 404.145996 0.91 483.914001 2.597 509.713989 0.497 520.010986 0.427 528.343994 0.357 542.007019 0.927 612.776978 0.94 660.197998 1.008 END IONS BEGIN IONS SCANS=1889 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1890 PEPMASS=815.633 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 37.455002 59.049999 99.261002 60.081001 53.043999 67.896004 12.57 71.179001 13.492 86.097 178.179001 125.0 74.800003 141.078003 14.608 184.072998 1141.621948 185.076996 157.598999 186.078003 52.473999 221.455994 50.504002 228.658005 11.481 240.675003 10.994 303.203003 59.557999 END IONS BEGIN IONS SCANS=1891 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1892 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1893 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1894 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1895 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1896 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1897 PEPMASS=820.58301 CHARGE=1 COLLISION_ENERGY=0.0 57.070999 64.835999 59.049999 143.057999 60.081001 318.376007 71.078003 140.755005 86.097 1461.412964 104.107002 127.880997 117.091003 5.547 125.0 761.054993 146.981995 8.068 184.072998 9711.398438 185.076004 20.215 217.029999 6.601 217.809998 23.639999 218.128006 33.306 221.466003 61.167999 289.161987 1.176 292.326996 1.087 298.546997 1.205 303.201996 45.618 305.240997 1.265 349.730988 0.772 384.919006 0.728 396.13501 1.046 442.925995 1.128 487.007996 0.87 505.139008 0.346 548.520996 1.575 552.416992 1.518 563.36499 1.054 602.505981 1.191 END IONS BEGIN IONS SCANS=1898 PEPMASS=820.664 CHARGE=2 COLLISION_ENERGY=0.0 113.703003 39.34 115.075996 551.002991 117.091003 2678.240967 125.035004 417.195007 175.132996 1081.397949 184.072998 4445.623047 221.462006 443.489014 233.175003 720.810974 253.289001 413.451996 280.399994 3.092 303.203003 414.552002 311.330994 581.614014 328.868011 3.242 337.126007 3.496 369.372009 652.745972 370.375 3.378 425.809998 2.781 432.401001 2.56 452.678009 3.044 474.377991 2.953 491.566986 2.517 521.452026 72.669998 523.478027 3.632 549.208984 3.144 575.502991 24.284 654.026978 3.534 686.544006 3.855 726.536987 2.757 920.419983 3.845 1013.010986 2.738 1055.379028 3.77 1124.645996 2.706 1287.373047 2.615 END IONS BEGIN IONS SCANS=1899 PEPMASS=821.16101 CHARGE=2 COLLISION_ENERGY=0.0 113.808998 12.976 115.074997 14.731 117.091003 168.699997 125.0 129.423996 146.981995 56.398998 175.132996 99.817001 184.074005 2075.769043 185.076996 87.676003 217.518997 64.815002 221.462997 22.344 233.175003 17.93 241.951004 11.542 303.207001 27.176001 311.332001 58.543999 312.666992 10.598 322.415009 9.058 335.747986 8.552 369.371002 56.698002 510.093994 14.535 536.627014 10.249 567.182007 10.56 633.377991 9.59 637.507019 12.017 END IONS BEGIN IONS SCANS=1900 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1901 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1902 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1903 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1904 PEPMASS=824.62299 CHARGE=1 COLLISION_ENERGY=0.0 58.004002 10.605 59.049999 208.268005 60.082001 554.052979 71.069 176.966003 86.097 2779.618896 104.107002 126.884003 125.0 1112.281006 162.957993 334.09201 184.072998 14108.294922 185.076004 16.375 217.315994 31.169001 218.522003 16.125 219.348999 13.841 221.466003 192.753006 283.032013 0.843 303.204987 229.494003 309.279999 1.649 310.356995 0.552 322.795013 0.743 371.291992 0.51 375.403992 0.594 384.856995 0.513 390.199005 4.756 411.216003 0.528 435.119995 0.618 446.996002 0.601 499.022003 0.487 506.920013 0.663 518.594971 0.55 535.653015 0.575 546.333008 0.456 644.997009 0.204 663.737 0.752 674.007996 0.454 699.822998 0.208 704.862 0.478 END IONS BEGIN IONS SCANS=1905 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1906 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1907 PEPMASS=828.349 CHARGE=1 COLLISION_ENERGY=0.0 71.149002 56.744999 83.502998 20.516001 86.097 114.134003 91.055 115.560997 100.320999 26.711 120.346001 19.885 166.729004 18.723 184.074005 269.759003 217.274002 33.401001 217.966995 139.470993 219.654007 143.490997 240.065002 237.029999 256.061005 45.854 275.593994 28.469 303.196991 100.778 313.109985 5.51 328.132996 18.719999 356.127991 408.670013 374.139008 957.848022 388.153992 104.452003 END IONS BEGIN IONS SCANS=1908 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1909 PEPMASS=832.24103 CHARGE=3 COLLISION_ENERGY=0.0 58.941002 88.134003 73.047997 370.571014 80.406998 3.159 86.097 44.181 91.057999 619.521973 146.981995 61.646 149.044998 109.088997 167.056 339.417999 184.074005 117.065002 216.824005 26.275999 221.085007 143.949997 225.042999 373.917999 239.095001 726.065002 281.052002 83.657997 283.029999 46.077999 285.009003 569.348022 299.062012 1111.988037 344.976013 236.514999 355.070007 1126.311035 359.028015 420.252014 415.036011 180.102997 418.994995 156.041 420.662994 2.719 429.088013 102.120003 454.660004 1.705 460.954987 17.815001 541.895996 2.67 549.632019 2.136 599.21698 4.101 627.531006 36.026001 649.517029 505.085999 654.572998 3.339 734.922974 2.65 773.504028 180.610992 881.908997 2.599 1022.700012 2.549 END IONS BEGIN IONS SCANS=1910 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1911 PEPMASS=833.53699 CHARGE=1 COLLISION_ENERGY=0.0 58.066002 31.806999 58.557999 13.229 59.074001 23.320999 64.973999 14.424 83.050003 42.633999 83.944 14.617 118.085999 2585.105957 123.983002 5.393 158.117996 61.602001 181.169006 4.433 217.746994 36.348999 221.490005 72.405998 298.053009 3.376 303.209015 9.804 307.213989 6.626 330.054993 3.868 454.02301 16.398001 467.894989 5.117 626.325989 19.532 END IONS BEGIN IONS SCANS=1912 PEPMASS=834.60101 CHARGE=1 COLLISION_ENERGY=0.0 58.066002 35.785999 60.081001 1427.881958 71.073997 374.884003 86.097 6195.258789 104.107002 431.872986 125.0 2965.960938 146.983994 202.942993 184.072998 35004.761719 217.664001 17.604 218.292007 0.766 219.690994 0.75 221.468994 18.370001 239.095001 8.403 285.01001 4.259 299.061005 6.564 301.05899 1.708 303.207001 112.037003 355.070007 4.786 356.070007 0.145 357.067993 0.191 428.147003 0.08 429.136993 0.026 453.351013 0.002 489.877991 0.002 506.360992 3.724 513.723022 0.003 517.517029 0.004 524.367981 2.374 526.314026 0.009 550.330017 0.007 575.041992 0.008 622.734985 0.002 629.54303 5.255 646.700012 0.001 651.528015 62.326 661.546997 0.001 767.195984 0.001 END IONS BEGIN IONS SCANS=1913 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1914 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1915 PEPMASS=838.63098 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 175.587997 60.081001 807.83197 71.081001 134.063004 86.097 3736.083984 104.107002 163.195007 125.0 1693.494019 147.005005 59.945 184.072998 21203.949219 185.078003 859.426025 186.078003 349.90799 216.826996 1.202 221.466995 263.696014 267.914001 1.117 285.563995 0.213 294.243011 0.128 303.204987 472.597992 362.131012 0.165 367.450989 0.174 383.209991 0.152 386.348999 0.148 408.634003 0.884 420.358002 0.072 434.453003 0.138 444.773987 0.062 488.220001 0.098 521.288025 0.093 523.216003 0.125 536.388977 0.17 545.22998 0.063 570.031982 0.157 601.062988 0.06 610.392029 0.061 627.044983 0.058 658.85199 0.066 681.674011 0.093 689.424011 0.064 692.301025 0.062 END IONS BEGIN IONS SCANS=1916 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1917 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1918 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1919 PEPMASS=841.16803 CHARGE=2 COLLISION_ENERGY=0.0 117.091003 222.369995 125.0 45.962002 163.669998 45.105 175.132996 179.449005 184.074005 1332.81897 185.076996 77.953003 221.464996 554.116028 229.003006 52.263 232.666 46.825001 306.122986 39.888 307.156006 44.997002 310.196014 44.075001 311.32901 74.640999 318.542999 43.672001 473.660004 21.771 517.390991 50.306999 END IONS BEGIN IONS SCANS=1920 PEPMASS=841.67102 CHARGE=2 COLLISION_ENERGY=0.0 117.089996 1380.446045 120.727997 29.610001 135.429001 29.021999 175.132996 451.260986 184.072998 2745.86499 185.076996 132.195007 210.645004 32.109001 219.688004 390.77301 221.449005 984.171997 303.205994 1043.94397 307.15799 579.47998 337.181 28.518 339.092987 28.624001 376.378998 30.063999 396.136993 22.41 408.477997 39.741001 409.75 24.316999 412.234985 19.191 415.359985 22.836 517.390991 333.36499 570.65802 27.408001 601.463013 22.812 635.882019 26.589001 650.484985 16.804001 991.624023 26.502001 1118.345947 37.576 END IONS BEGIN IONS SCANS=1921 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1922 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1923 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1924 PEPMASS=842.66803 CHARGE=1 COLLISION_ENERGY=0.0 59.049999 42.271 86.097 83.499001 120.155998 19.673 122.901001 28.273001 124.185997 58.066002 125.0 162.397995 146.981995 120.646004 184.072998 2631.180908 198.087997 14.522 217.498001 163.445999 221.470001 149.121002 246.858994 14.036 298.960999 18.132999 303.205994 107.278 343.391998 15.453 469.003998 18.645 659.505005 142.552994 688.94397 16.868 761.747986 21.473 764.802002 25.679001 966.786011 22.219999 1274.932983 20.612 END IONS BEGIN IONS SCANS=1925 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1926 PEPMASS=848.61902 CHARGE=1 COLLISION_ENERGY=0.0 60.081001 51.368 71.026001 11.763 86.089996 390.408997 94.233002 12.273 121.510002 11.905 125.0 144.044006 164.962006 12.105 184.074005 1961.177002 217.606995 66.167999 221.479996 134.035995 246.621002 11.428 255.919998 11.544 260.894989 11.887 292.44101 10.601 303.20401 41.490002 393.835999 10.376 394.135986 15.938 443.477997 15.713 END IONS BEGIN IONS SCANS=1927 PEPMASS=849.68402 CHARGE=2 COLLISION_ENERGY=0.0 117.091003 2357.633057 117.398003 9.558 125.053001 40.862 175.132996 1245.280029 184.074005 3337.77002 185.076004 151.919998 221.464996 778.146973 233.175003 692.117004 253.289001 49.827 303.208008 572.23999 304.983002 10.841 311.330994 564.033997 320.904999 10.585 334.515991 11.563 369.372986 689.338013 402.106995 10.551 447.252014 8.661 452.059998 9.252 480.757996 10.026 494.888 7.371 509.098999 10.116 523.060974 11.673 690.171997 8.902 716.981995 13.924 782.445007 12.192 867.658997 6.138 869.585999 6.263 918.161987 9.603 1023.049011 9.111 1129.881958 10.118 1273.269043 9.791 1329.116943 7.429 1459.52002 10.172 END IONS BEGIN IONS SCANS=1928 PEPMASS=850.18298 CHARGE=2 COLLISION_ENERGY=0.0 117.091003 285.32901 120.861 25.983999 129.479004 37.584 150.380005 30.667999 175.132996 66.602997 184.072998 1511.988037 185.076996 41.985001 217.360001 229.824005 221.464005 358.242004 268.652008 46.695999 303.183014 40.839001 313.997986 34.25 364.108002 30.038 459.223999 28.572001 642.286987 32.686001 END IONS BEGIN IONS SCANS=1929 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1930 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1931 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1932 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1933 PEPMASS=856.38 CHARGE=1 COLLISION_ENERGY=0.0 60.951 4.298 63.234001 3.121 69.067001 12.18 86.098 122.896004 91.055 38.370998 97.037003 15.521 146.981995 106.942001 178.779007 12.49 184.074005 55.098 217.811005 36.285999 218.201004 79.834 269.105011 141.524002 270.075989 93.25 297.100006 60.074001 303.213013 29.614 327.125 16.017 355.119995 6.552 370.144012 281.075989 388.153992 1567.097046 418.165985 3.148 420.179993 193.867004 END IONS BEGIN IONS SCANS=1934 PEPMASS=856.58099 CHARGE=1 COLLISION_ENERGY=0.0 67.051003 161.451004 71.085999 526.26001 81.07 146.917999 86.097 4448.37207 91.055 159.134995 95.085999 156.009003 146.981995 5774.987793 157.619995 2.332 184.072998 1494.047974 216.998001 80.973 217.966003 246.925995 219.787994 47.627998 220.151993 49.855 221.470993 1421.151978 283.136993 2.624 303.201996 603.059021 305.82901 3.058 319.660004 3.417 354.10199 14.424 370.144989 3.473 373.291992 2.572 382.468994 1.946 388.153015 9.648 413.423004 2.634 469.269012 4.975 470.52301 3.386 489.411011 3.14 513.237 6.834 517.671021 2.985 556.473022 3.466 621.453979 3.05 651.53302 254.033997 654.622986 3.43 673.515015 3830.4729 707.205017 1.033 718.572021 1.701 774.776978 1.877 786.801025 1.175 788.372009 0.728 END IONS BEGIN IONS SCANS=1935 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1936 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1937 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1938 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1939 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1940 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1941 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1942 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1943 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1944 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1945 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1946 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1947 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1948 PEPMASS=862.63098 CHARGE=1 COLLISION_ENERGY=0.0 60.081001 572.473999 71.073997 71.153999 86.097 2592.89502 104.108002 174.735992 107.488998 5.651 125.0 1215.024048 184.074005 14660.749023 185.076996 62.490002 216.875 5.219 217.171997 7.301 219.552002 19.711 221.479996 250.216003 303.20401 291.320007 304.493988 0.702 344.414001 0.572 369.799011 0.538 388.561005 0.946 427.984985 0.639 442.161987 1.034 443.164001 1.109 446.920013 0.611 481.631012 0.919 501.65799 0.884 506.723999 0.647 530.986023 0.511 553.086975 0.29 576.664001 0.508 595.315002 0.512 651.164978 0.504 674.747986 0.324 683.197998 0.687 703.68103 0.48 722.026001 0.54 END IONS BEGIN IONS SCANS=1949 PEPMASS=863.315 CHARGE=1 COLLISION_ENERGY=0.0 64.029999 16.399 82.248001 16.795 86.097 99.323997 95.035004 20.646 98.162003 18.097 125.0 25.368 149.692993 18.188999 163.389999 20.635 184.072998 278.256989 217.695999 133.257996 219.542999 56.514 228.233994 19.348 257.60199 18.665001 294.429993 22.323999 303.208008 36.637001 356.128998 17.51 374.136993 36.319 428.147003 576.159973 430.127991 40.033001 458.153992 450.621002 482.484985 18.615 END IONS BEGIN IONS SCANS=1950 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1951 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1952 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1953 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1954 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1955 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1956 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1957 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1958 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1959 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1960 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1961 PEPMASS=871.69702 CHARGE=2 COLLISION_ENERGY=0.0 175.132004 224.119995 184.072998 72.436996 186.834 56.946999 218.5 906.502991 221.901001 61.244999 233.173996 108.502998 265.710999 65.254997 303.200989 291.095001 378.446014 64.193001 410.312988 94.610001 END IONS BEGIN IONS SCANS=1962 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1963 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1964 PEPMASS=871.69702 CHARGE=2 COLLISION_ENERGY=0.0 175.132996 266.832001 221.455994 722.366028 226.871994 63.886002 228.304993 62.528999 233.173996 253.276001 311.32901 85.663002 329.540009 69.373001 350.257996 102.966003 369.372986 92.483002 541.138 90.043999 972.564026 97.361 990.54303 93.219002 END IONS BEGIN IONS SCANS=1965 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1966 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1967 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1968 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1969 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1970 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1971 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1972 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1973 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1974 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1975 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1976 PEPMASS=888.37097 CHARGE=1 COLLISION_ENERGY=0.0 66.278 3.774 86.097 30.912001 91.055 13.042 93.266998 6.467 104.107002 13.044 107.049004 5.003 135.080994 14.625 184.072998 59.182999 215.093994 30.063999 216.860001 70.099998 242.080994 27.129 268.061005 33.110001 270.075012 649.921021 298.106995 31.815001 303.20401 42.494999 344.128998 21.365999 379.562012 6.566 386.138 280.477997 404.148987 1365.448975 434.15799 5.707 436.174988 172.311005 END IONS BEGIN IONS SCANS=1977 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1978 PEPMASS=893.70801 CHARGE=2 COLLISION_ENERGY=0.0 128.100998 132.003006 131.074005 38.102001 175.132996 287.550995 175.319 40.521999 184.074005 272.608002 216.796005 382.419006 221.477997 275.81601 283.298004 43.778 303.209015 273.766998 342.170013 101.752998 566.151001 39.502998 613.565979 47.778 656.580994 64.400002 END IONS BEGIN IONS SCANS=1979 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1980 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1981 PEPMASS=893.71002 CHARGE=2 COLLISION_ENERGY=0.0 125.133003 68.884003 126.699997 45.948002 141.164001 37.139999 155.179001 392.604004 159.162003 48.216999 175.132996 2622.429932 216.783997 943.867981 216.994003 72.503998 221.460999 550.232971 225.257996 58.016998 233.175003 1775.447021 283.299011 756.664001 291.217987 12.207 303.205994 1259.217041 311.330994 231.600006 341.341003 1103.311035 369.372009 456.18399 398.072998 12.572 400.386993 10.112 401.161987 11.242 460.473999 9.345 468.703003 10.191 493.93399 9.423 518.560974 12.024 531.208984 9.906 564.088989 13.249 614.445007 8.995 619.328979 16.861 629.000977 7.455 663.677979 15.727 679.755981 7.36 722.161011 25.320999 806.95697 7.836 823.877014 9.182 1249.280029 14.753 1492.795044 14.198 END IONS BEGIN IONS SCANS=1982 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1983 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1984 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1985 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1986 PEPMASS=903.48901 CHARGE=1 COLLISION_ENERGY=0.0 63.298 36.268002 85.883003 27.570999 86.097 352.84201 104.107002 182.914993 111.002998 31.26 113.817001 33.889 163.016006 27.184999 182.895004 25.362 184.072998 193.593994 217.516006 183.123001 221.496002 86.459 224.304001 23.444 256.852997 24.916 283.997009 37.949001 301.0 449.989014 303.20401 45.339001 366.726013 31.267 370.174988 24.086 393.654999 29.344999 457.561005 22.122 465.917999 26.049999 469.471008 29.968 490.975006 30.214001 END IONS BEGIN IONS SCANS=1987 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1988 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1989 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1990 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1991 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1992 PEPMASS=915.72302 CHARGE=2 COLLISION_ENERGY=0.0 128.843002 101.968002 130.862 98.147003 145.516006 76.629997 159.436005 66.428001 172.235001 71.890999 175.132996 128.276001 219.337006 1030.640015 266.837006 70.630997 482.14801 81.901001 669.018005 94.573997 849.374023 79.346001 1329.708008 99.567001 END IONS BEGIN IONS SCANS=1993 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1994 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1995 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1996 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1997 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1998 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=1999 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2000 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2001 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2002 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2003 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2004 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2005 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2006 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2007 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2008 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2009 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2010 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2011 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2012 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2013 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2014 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2015 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2016 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2017 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2018 PEPMASS=944.745 CHARGE=2 COLLISION_ENERGY=0.0 133.608002 58.404999 144.619003 34.716999 146.279999 34.945999 208.233002 42.222 216.787994 1204.599976 259.436005 44.348999 263.273987 37.928001 295.709991 33.976002 303.213989 219.397003 401.346008 49.745998 469.306 36.710999 623.219971 37.703999 747.947021 38.284 778.817017 54.750999 1456.535034 72.262001 END IONS BEGIN IONS SCANS=2019 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2020 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2021 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2022 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2023 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2024 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2025 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2026 PEPMASS=958.41302 CHARGE=1 COLLISION_ENERGY=0.0 69.033997 13.511 73.032997 11.187 78.238998 10.493 91.055 76.167 99.106003 10.822 113.059998 12.198 151.751007 10.564 193.330002 11.573 217.929993 82.059998 240.065002 47.268002 243.087997 32.748001 255.089996 11.37 256.059998 82.982002 303.199005 43.063999 328.131989 41.794998 333.816986 11.407 356.127014 342.506989 374.138 882.215027 376.153992 29.014999 406.164001 168.117996 END IONS BEGIN IONS SCANS=2027 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2028 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2029 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2030 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2031 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2032 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2033 PEPMASS=965.76801 CHARGE=2 COLLISION_ENERGY=0.0 159.574005 88.289001 175.132996 662.450989 178.0 45.150002 219.108002 988.487 228.822998 35.422001 233.175003 308.53299 253.289001 150.541 303.204987 331.794006 311.329987 294.446991 344.859009 43.122002 357.105011 30.906 369.373993 462.067993 370.371002 41.779999 557.258972 35.212002 563.411987 52.263 600.065002 36.278 612.856995 33.999001 636.179993 38.125 668.89502 53.134998 747.023987 48.396 858.117004 42.206001 1088.807007 46.412998 END IONS BEGIN IONS SCANS=2034 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2035 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2036 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2037 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2038 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2039 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2040 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2041 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2042 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2043 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2044 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2045 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2046 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2047 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2048 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2049 PEPMASS=991.67297 CHARGE=1 COLLISION_ENERGY=0.0 71.072998 6.575 75.704002 7.134 79.165001 8.293 86.097 122.178001 104.107002 654.22998 125.0 41.501999 167.029007 3.346 181.569 7.668 184.072998 825.968018 218.863998 19.357 258.109009 15.61 303.203003 31.577 313.272003 7.227 373.22699 7.609 478.32901 42.098999 492.342987 36.452999 493.182007 13.062 510.355988 131.231995 515.908997 12.225 END IONS BEGIN IONS SCANS=2050 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2051 PEPMASS=994.78699 CHARGE=2 COLLISION_ENERGY=0.0 140.848999 104.575996 145.671997 93.542 151.492996 68.307999 239.093994 259.998993 303.197998 509.764008 305.954987 84.196999 369.21701 98.866997 434.970001 77.722 475.794006 71.995003 535.197021 88.711998 564.992004 111.168999 597.866028 77.380997 637.989014 96.064003 717.276978 112.705002 718.289001 144.996994 END IONS BEGIN IONS SCANS=2052 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2053 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2054 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2055 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2056 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2057 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2058 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2059 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2060 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2061 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2062 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2063 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2064 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2065 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2066 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2067 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2068 PEPMASS=1038.81702 CHARGE=2 COLLISION_ENERGY=0.0 149.042999 134.158005 157.546997 97.332001 158.703003 99.483002 221.453995 751.380005 239.095001 153.037003 299.062012 263.279999 306.197998 102.452003 333.69101 80.390999 412.920013 86.793999 490.868011 86.306 659.684998 145.388 END IONS BEGIN IONS SCANS=2069 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2070 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2071 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2072 PEPMASS=1054.29797 CHARGE=1 COLLISION_ENERGY=0.0 73.046997 603.690979 75.027 11.331 82.744003 6.671 91.057999 826.71698 99.668999 6.809 149.044998 148.639008 153.479004 6.324 167.056 650.888977 221.084 84.501999 221.470001 66.524002 225.042999 481.040985 239.095001 750.35498 283.029999 50.377998 285.01001 401.628998 299.061005 1011.56897 303.204987 182.772995 342.997009 27.277 344.976013 192.973007 355.069 521.958008 359.028015 498.761993 415.036011 91.650002 418.994995 113.875999 429.087006 43.59 445.612 4.941 481.661011 2.353 535.60498 7.859 543.687988 1.027 578.58197 2.268 579.392029 8.644 656.044983 1.025 721.794006 11.697 821.598999 8.331 END IONS BEGIN IONS SCANS=2073 PEPMASS=1055.29895 CHARGE=1 COLLISION_ENERGY=0.0 73.042999 902.906006 74.047997 45.429001 91.057999 1192.088989 92.056999 26.433001 149.044998 253.173004 150.046005 8.452 167.056 961.992004 168.056 89.902 221.084 135.623001 225.042999 675.026978 226.042999 118.676003 227.022003 36.761002 239.095001 893.35498 240.095993 229.673996 285.01001 493.376007 299.062012 1131.328979 300.062012 420.033997 355.069 524.926025 356.070007 284.460999 359.028015 550.494019 360.028992 262.765991 415.036011 97.877998 416.036011 59.662998 418.994995 94.253998 419.993988 52.234001 429.088989 33.863998 430.088013 21.964001 483.428009 5.829 513.216003 2.502 527.642029 2.534 583.65802 0.505 683.156006 0.57 700.773987 1.898 713.844971 5.343 740.750977 5.66 925.494019 1.685 END IONS BEGIN IONS SCANS=2074 PEPMASS=1056.29504 CHARGE=1 COLLISION_ENERGY=0.0 73.046997 197.192001 79.448997 31.606001 89.919998 25.268999 91.057999 298.0 107.337997 27.155001 152.996994 29.43 167.054993 195.755005 184.074005 42.932999 196.380005 29.440001 221.470001 184.955994 225.042007 161.899002 239.095993 83.810997 240.095993 20.888 285.009003 23.879 299.061005 239.630997 300.062988 88.737999 301.061005 18.091999 355.070007 56.332001 357.06601 23.174999 359.028992 38.778999 361.029999 41.220001 632.955017 43.500999 END IONS BEGIN IONS SCANS=2075 PEPMASS=1060.29395 CHARGE=2 COLLISION_ENERGY=0.0 146.166 97.383003 153.694 28.943001 167.054993 262.720001 168.056 21.455999 218.947998 110.431 221.462006 445.453003 227.039993 35.769001 228.380005 31.985001 239.095001 232.003998 241.093002 233.645004 299.061005 396.540009 300.061005 153.841995 301.059998 579.094971 302.05899 34.783001 303.205994 157.537994 357.066986 385.700012 359.027008 31.896 361.024994 335.30899 369.501007 26.219 402.924988 21.558001 596.232971 85.120003 608.513977 31.902 619.231995 27.457001 633.955994 33.441002 706.132019 44.845001 END IONS BEGIN IONS SCANS=2076 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2077 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2078 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2079 PEPMASS=1070.85498 CHARGE=1 COLLISION_ENERGY=0.0 75.536003 25.153999 81.037003 42.160999 86.097 913.13501 89.920998 20.169001 102.080002 17.957001 148.705002 32.409 185.003998 26.677 212.936996 40.702 220.462006 41.194 221.462997 337.347992 280.377991 20.833 287.177002 39.507999 419.272003 413.112 431.442993 17.153999 437.285004 940.557983 459.539001 21.093 END IONS BEGIN IONS SCANS=2080 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2081 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2082 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2083 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2084 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2085 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2086 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2087 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2088 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2089 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2090 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2091 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2092 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2093 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2094 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2095 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2096 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2097 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2098 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2099 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2100 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2101 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2102 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2103 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2104 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2105 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2106 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2107 PEPMASS=1239.88696 CHARGE=1 COLLISION_ENERGY=0.0 86.091003 176.070007 98.984001 6.399 104.107002 7.032 125.0 102.291 137.296997 6.632 148.554993 6.928 184.072998 1599.312988 212.987 8.159 216.673004 8.073 218.289001 38.507999 245.789993 2.39 268.69101 2.748 290.096008 7.292 303.20401 25.499001 END IONS BEGIN IONS SCANS=2108 PEPMASS=1253.90295 CHARGE=1 COLLISION_ENERGY=0.0 98.984001 19.892 100.364998 4.907 104.107002 124.490997 125.0 96.736 126.042999 4.745 134.112 4.976 184.072998 1624.43396 198.087997 4.444 211.238998 4.288 221.503006 24.997 244.778 4.207 263.975006 2.705 349.341003 2.771 392.105011 4.093 410.177002 4.213 419.924988 2.356 478.32901 10.132 496.338989 39.928001 514.299988 6.623 531.10498 3.413 END IONS BEGIN IONS SCANS=2109 PEPMASS=1267.91895 CHARGE=1 COLLISION_ENERGY=0.0 94.114998 3.878 94.765999 2.67 98.984001 26.436001 104.107002 211.358002 125.0 145.949005 125.709 2.528 184.072998 2391.613037 198.089996 12.077 210.636002 2.622 218.007004 16.240999 222.639008 2.684 236.990997 2.804 297.296997 2.472 303.200012 24.679001 320.583008 2.559 327.286011 2.877 339.902008 2.344 392.335999 2.413 491.665009 2.353 492.342987 19.737 499.825012 2.601 510.355011 85.438004 557.189026 2.748 612.140991 2.58 644.664001 3.173 689.104004 2.824 704.708008 3.307 756.577026 3.249 END IONS BEGIN IONS SCANS=2110 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2111 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2112 PEPMASS=1281.93396 CHARGE=1 COLLISION_ENERGY=0.0 98.563004 4.498 98.985001 21.618999 104.107002 191.104996 119.074997 3.326 125.0 151.322006 184.072998 2349.562012 185.076996 32.963001 186.076996 4.662 198.089996 4.35 218.130005 14.991 221.5 30.882 253.951004 3.689 269.117004 3.252 287.178986 2.855 303.200012 12.0 371.285004 2.79 400.352997 3.821 506.359985 23.287001 524.367981 87.071999 758.567993 38.417999 END IONS BEGIN IONS SCANS=2113 PEPMASS=1291.91602 CHARGE=1 COLLISION_ENERGY=0.0 93.872002 14.106 99.887001 9.829 104.107002 82.375999 120.061996 9.786 125.0 91.938004 146.981995 27.146 160.494003 4.051 184.074005 1557.776001 206.378006 12.679 217.679993 28.728001 219.617996 48.151001 259.813995 9.344 303.212006 6.03 370.322998 4.639 382.798004 4.06 492.339996 6.58 510.355988 33.408001 731.971985 5.212 782.565002 44.160999 END IONS BEGIN IONS SCANS=2114 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2115 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2116 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2117 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2118 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2119 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2120 PEPMASS=1431.90906 CHARGE=1 COLLISION_ENERGY=0.0 100.075996 27.507999 113.059998 68.848 114.092003 7.786 116.085999 428.140015 127.075996 20.403 158.117996 1333.151001 206.186996 2.688 221.169998 11.965 221.485001 27.736 225.645004 6.516 315.187012 7.152 330.837006 3.229 365.230011 3.704 540.353027 51.174999 END IONS BEGIN IONS SCANS=2121 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2122 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2123 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2124 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2125 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2126 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2127 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2128 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2129 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2130 PEPMASS=1492.13098 CHARGE=1 COLLISION_ENERGY=0.0 104.107002 65.295998 105.014 2.163 108.318001 3.05 115.283997 2.385 121.658997 3.522 125.0 475.755005 184.072998 6751.847168 185.076996 159.123993 186.078003 2.234 198.089005 83.802002 221.473999 177.688995 241.358002 2.193 290.915985 2.776 303.200989 54.001999 314.151001 2.681 314.932007 3.302 345.328003 2.133 361.57901 2.235 401.687988 2.001 404.843994 2.069 426.126007 1.696 452.70401 3.145 532.406006 3.241 634.836975 2.582 683.122009 3.08 693.353027 3.277 714.669983 3.575 727.827026 2.859 734.562012 71.080002 758.565002 77.964996 790.187012 2.796 798.96698 3.105 804.937988 3.38 1107.712036 3.795 END IONS BEGIN IONS SCANS=2131 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2132 PEPMASS=1516.13306 CHARGE=1 COLLISION_ENERGY=0.0 104.858002 1.543 105.081001 2.158 108.847 2.642 114.248001 2.093 117.737999 8.248 124.998001 1541.889038 184.072998 21358.423828 184.992996 0.48 198.089005 266.307007 218.154999 2.3 218.389999 0.368 221.457001 10.536 303.201996 172.488007 308.065002 6.977 340.348999 0.057 361.726013 0.112 362.566986 0.077 379.281006 0.092 411.003998 0.102 438.052002 0.063 464.562012 0.073 478.325989 0.982 496.338989 23.889999 502.332001 0.26 523.219971 0.067 528.992004 0.145 554.16803 0.044 573.421021 0.041 576.812988 0.065 597.344971 0.035 605.088013 0.039 646.114014 0.09 678.23999 0.155 687.35199 0.198 717.580994 2.318 721.846008 0.291 722.56897 4.654 758.56897 579.531982 772.575989 0.432 823.419006 0.093 871.796997 0.093 878.093018 0.052 912.435974 0.056 996.085022 0.043 1082.582031 0.11 1093.631958 0.083 1353.661011 0.064 END IONS BEGIN IONS SCANS=2133 PEPMASS=1517.13599 CHARGE=1 COLLISION_ENERGY=0.0 106.758003 1.501 111.716003 0.563 124.997002 190.856003 126.002998 2.601 184.072998 2599.050049 185.076996 149.705994 198.089005 32.57 243.720993 0.803 247.274994 0.805 265.265991 0.832 303.199005 10.231 308.065002 2.523 341.997986 0.888 360.627014 0.555 403.936005 0.981 442.566986 0.781 477.98999 0.575 483.546997 0.582 496.338013 1.001 497.339996 0.603 587.200012 0.811 END IONS BEGIN IONS SCANS=2134 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2135 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2136 PEPMASS=1530.15796 CHARGE=1 COLLISION_ENERGY=0.0 106.163002 8.417 108.223 10.207 115.794998 7.659 125.0 220.199997 184.072998 3398.349121 185.076996 60.005001 198.089005 23.523001 221.477005 147.542999 264.627014 4.754 269.175995 5.222 280.648987 4.83 303.196991 7.27 340.244995 6.503 342.131989 4.215 361.101013 6.42 377.401001 6.67 461.18399 6.796 466.213013 6.302 477.667999 5.074 550.66803 7.547 691.379028 7.304 726.109009 6.392 758.557007 12.968 END IONS BEGIN IONS SCANS=2137 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2138 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2139 PEPMASS=1540.13098 CHARGE=1 COLLISION_ENERGY=0.0 109.501999 3.328 122.68 2.492 125.0 122.886002 130.272003 4.559 169.988007 4.841 184.074005 1708.307983 198.089005 22.075001 217.373001 38.011002 217.742004 18.302 218.442001 4.834 258.927002 2.877 262.993988 4.675 292.154999 2.652 300.214996 2.699 303.212006 18.763 494.187988 2.778 697.130005 2.459 758.567993 31.155001 END IONS BEGIN IONS SCANS=2140 PEPMASS=1542.14404 CHARGE=1 COLLISION_ENERGY=0.0 106.377998 7.422 111.393997 2.04 119.939003 2.408 125.0 334.812012 126.002998 0.808 126.944 0.861 184.072998 4211.849121 185.076996 181.613998 186.078003 19.285999 198.089005 41.497002 217.960007 10.58 220.225998 29.732 243.916 1.368 303.201996 20.091 376.281006 3.439 379.52301 1.754 382.863007 0.83 496.346985 1.267 502.330994 0.979 580.815002 0.832 585.505981 4.676 717.835022 1.73 758.567993 41.583 759.572998 11.566 760.575012 12.245 782.567993 7.569 783.572021 1.575 784.577026 27.554001 872.460999 2.132 916.442993 1.779 981.598999 1.206 1198.932983 2.237 END IONS BEGIN IONS SCANS=2141 PEPMASS=1544.16101 CHARGE=1 COLLISION_ENERGY=0.0 107.331001 1.137 107.917 2.941 110.601997 0.872 110.964996 2.622 121.444 2.482 124.999001 1766.837036 184.072998 23351.232422 185.076996 629.625 186.078003 77.693001 198.089005 314.834015 217.141998 1.655 221.473999 17.368999 257.161011 0.122 294.394989 0.093 303.199005 130.302994 308.06601 5.72 327.256012 0.088 348.902008 0.079 360.98999 0.034 361.165009 0.033 373.09201 0.024 380.085999 0.027 439.553986 0.01 439.928009 0.075 453.967987 0.021 469.002014 0.015 493.90799 0.013 496.34201 4.597 502.328003 0.12 532.047974 0.012 553.049011 0.013 559.315002 0.012 575.507996 0.014 721.156006 0.021 721.538025 0.128 722.598022 0.099 758.567993 337.355011 759.56897 28.155001 760.580994 30.455999 784.583008 39.769001 785.588013 33.222 786.598022 214.546005 840.72699 0.037 849.963013 0.017 879.601013 0.015 924.669983 0.027 936.099976 0.018 981.072021 0.024 1045.963989 0.012 END IONS BEGIN IONS SCANS=2142 PEPMASS=1554.146 CHARGE=2 COLLISION_ENERGY=0.0 221.468002 524.666992 303.209015 71.903 335.815002 72.448997 419.188995 48.162998 597.484009 80.992996 721.463013 92.433998 722.469971 81.880997 758.564026 416.266998 780.552002 202.218002 781.554016 60.941002 786.596008 76.898003 796.583008 97.538002 810.591003 64.593002 1118.077026 62.266998 END IONS BEGIN IONS SCANS=2143 PEPMASS=1554.15503 CHARGE=1 COLLISION_ENERGY=0.0 116.736 10.976 118.801003 7.415 125.0 390.024994 126.014999 3.283 146.981995 30.516001 184.072998 5163.407227 185.076996 95.047997 198.089005 52.044998 213.953995 4.183 221.479996 82.055 263.571991 4.414 279.502991 4.497 303.197998 48.050999 321.614014 4.548 344.936005 5.008 360.792999 4.868 403.015015 4.766 409.127014 4.63 416.984009 4.554 438.578003 5.777 459.584991 4.279 529.297974 5.446 646.015015 4.384 786.596985 22.448 END IONS BEGIN IONS SCANS=2144 PEPMASS=1558.18103 CHARGE=1 COLLISION_ENERGY=0.0 109.777 8.664 111.778999 7.424 112.223999 6.06 115.105003 3.871 117.276001 3.204 125.0 701.804993 184.072998 9514.393555 185.078003 267.868011 186.076996 7.959 198.089005 138.108002 218.311005 7.526 221.457993 92.389 289.191986 2.011 303.203003 128.197006 309.842987 1.825 316.07901 2.744 356.54599 1.615 421.321991 1.982 429.78299 1.514 451.605988 2.385 478.333008 1.721 489.821014 1.887 490.842987 2.583 519.640015 1.114 541.828003 2.085 551.294006 1.238 581.398987 1.527 592.872009 1.183 695.023987 1.301 704.919006 1.176 711.190979 1.236 758.570984 23.110001 772.56897 2.936 814.557007 1.589 873.036011 1.144 1051.800049 1.325 1135.120972 1.196 1157.995972 2.051 END IONS BEGIN IONS SCANS=2145 PEPMASS=1568.16199 CHARGE=1 COLLISION_ENERGY=0.0 111.075996 3.777 113.809998 7.78 115.356003 3.941 116.154999 10.027 125.0 1447.998047 146.981995 48.536999 184.072998 19126.53125 185.076996 321.54599 186.078003 32.605 198.089005 266.498993 216.830002 8.341 221.487 8.529 277.821991 0.18 298.501007 0.108 300.203003 0.142 303.203003 98.682999 308.065002 0.407 348.631012 0.184 369.799011 0.149 412.322998 0.053 412.692993 0.054 413.412994 0.053 416.355988 0.082 418.363007 0.144 464.178986 1.279 486.516998 0.075 493.329987 0.09 496.338989 1.308 499.216003 0.049 503.335999 0.102 533.797974 0.048 561.29303 0.039 564.258972 0.032 582.026978 0.035 625.512024 0.031 626.518982 0.049 679.379028 0.031 685.711975 0.03 721.481018 0.059 721.669006 0.044 724.866028 0.062 758.567993 224.598007 782.56897 62.27 784.583008 50.735001 786.596985 56.131001 808.583984 7.763 810.598999 188.248993 1049.119995 0.093 1089.333984 0.214 1140.547974 0.054 END IONS BEGIN IONS SCANS=2146 PEPMASS=1570.17505 CHARGE=1 COLLISION_ENERGY=0.0 114.755997 1.477 116.182999 5.773 117.389 0.824 124.998001 891.435974 125.981003 16.329 184.072998 11842.960938 185.076996 527.968018 186.078003 100.870003 198.089005 147.671997 216.850998 20.511999 303.20401 103.959999 308.065002 3.104 313.076996 0.216 315.727997 0.657 330.221985 0.207 410.822998 0.813 451.042999 0.136 453.294006 0.129 501.526001 0.199 506.355011 0.149 517.927002 0.154 609.020996 0.189 610.19397 1.495 634.184021 1.076 645.070007 1.093 654.492004 0.146 676.231018 0.188 722.163025 1.84 722.487976 0.233 758.565002 59.563 760.577026 33.386002 784.583008 65.980003 786.598999 58.855999 810.598022 32.641998 811.599976 26.598 828.29303 0.148 952.866028 0.182 END IONS BEGIN IONS SCANS=2147 PEPMASS=1578.15906 CHARGE=1 COLLISION_ENERGY=0.0 109.727997 13.856 115.459999 6.081 125.0 133.128998 146.981003 16.215 184.072998 1630.001953 185.076996 53.932999 198.087997 36.728001 218.679001 36.463001 221.475998 31.128 309.205994 6.921 337.600006 9.217 485.638 15.172 END IONS BEGIN IONS SCANS=2148 PEPMASS=1579.15601 CHARGE=1 COLLISION_ENERGY=0.0 121.225998 9.095 125.0 121.808998 142.158997 7.765 146.981995 8.979 184.074005 1599.650024 185.076996 109.527 217.770004 49.603001 221.481003 24.441 297.057007 6.765 303.197998 10.666 332.145996 7.604 514.856018 14.026 597.478027 14.576 END IONS BEGIN IONS SCANS=2149 PEPMASS=1580.16699 CHARGE=1 COLLISION_ENERGY=0.0 125.0 137.625 142.024994 8.777 146.981995 48.026001 184.072998 1597.949951 185.076996 76.088997 189.468994 7.181 221.481003 24.556 250.408005 10.242 303.208008 45.394001 645.440979 11.542 721.400024 16.657 1016.625 15.962 END IONS BEGIN IONS SCANS=2150 PEPMASS=1582.18201 CHARGE=1 COLLISION_ENERGY=0.0 111.636002 8.931 117.468002 6.916 125.0 280.623993 125.82 6.09 133.225998 18.834999 184.072998 3259.321045 185.076996 89.649002 198.089005 55.198002 221.457001 68.110001 292.606995 4.975 299.368011 4.848 300.924011 6.829 303.201996 99.831001 318.709015 5.242 483.260986 7.362 502.325012 8.865 604.271973 6.815 624.122009 5.473 721.573975 8.904 736.526001 5.659 1247.795044 6.276 1325.53894 5.894 END IONS BEGIN IONS SCANS=2151 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2152 PEPMASS=1592.16296 CHARGE=1 COLLISION_ENERGY=0.0 110.347 2.88 110.704002 3.871 113.807999 7.23 118.949997 8.717 125.0 792.716003 146.981003 64.485001 184.072998 9511.739258 185.076996 96.703003 198.089005 117.790001 216.781006 6.864 219.856995 5.259 221.481003 91.934998 298.519012 1.274 303.20401 35.605999 326.195007 1.323 327.319 1.156 336.89801 2.45 365.665009 0.96 366.380005 0.542 389.013 1.41 415.444 0.364 422.020996 0.366 452.522003 0.473 478.32901 0.755 489.34201 0.382 504.231995 0.489 506.35199 0.451 508.588989 0.5 648.869019 0.646 680.916016 0.471 758.565002 84.679001 782.562012 37.987 785.773987 3.058 808.578979 8.362 810.60199 23.906 834.598999 59.951 1117.064941 0.527 END IONS BEGIN IONS SCANS=2153 PEPMASS=1594.17603 CHARGE=1 COLLISION_ENERGY=0.0 113.682999 20.117001 120.507004 2.472 120.856003 2.12 122.808998 1.669 124.999001 1204.958984 146.981995 90.216003 184.072998 14377.452148 185.076996 595.40802 186.078003 66.933998 198.091003 205.572998 216.835007 18.261999 221.464996 40.686001 292.03299 0.673 303.200012 127.473999 329.317993 0.681 333.290985 0.508 337.931 0.745 349.062988 0.471 389.533997 0.314 402.343994 0.498 424.600006 0.518 426.987 0.784 497.255005 5.189 507.31601 0.194 508.800995 0.238 509.415009 0.256 523.372009 0.68 553.495972 0.276 610.710022 0.622 625.52002 0.383 651.723022 0.499 682.221008 0.27 687.719971 0.212 700.692017 0.272 719.732971 0.525 758.572021 2.335 784.580017 65.307999 786.596008 15.652 808.58197 26.922001 810.598022 68.865997 834.599976 10.436 835.596008 3.952 877.216003 0.157 888.414001 0.191 916.791016 0.129 1001.197021 0.249 1073.911011 0.186 1120.886963 0.188 END IONS BEGIN IONS SCANS=2154 PEPMASS=1596.19104 CHARGE=1 COLLISION_ENERGY=0.0 117.232002 2.462 121.184998 4.038 124.996002 761.377991 127.652 1.386 184.072998 9365.761719 185.076996 349.342987 186.078003 82.111 198.089005 127.297997 218.362 2.659 221.470001 20.024 303.200989 73.764999 303.458008 0.385 330.31601 0.272 376.007996 0.4 391.803986 0.477 403.300995 0.746 434.670013 0.469 437.657013 0.599 470.214996 0.6 510.910004 0.836 519.015015 0.534 521.474976 0.496 549.697021 0.424 562.080994 0.544 605.468018 0.551 696.030029 0.573 697.905029 0.427 717.465027 0.237 720.333008 1.801 784.586975 12.738 786.599976 96.5 803.182007 0.618 810.599976 71.026001 811.606995 1.793 812.60498 2.347 899.166016 0.368 1095.22998 0.525 1265.099976 0.383 END IONS BEGIN IONS SCANS=2155 PEPMASS=1618.17395 CHARGE=1 COLLISION_ENERGY=0.0 125.0 222.378006 146.959 21.386 159.494995 3.185 184.072998 2474.884033 185.076004 92.204002 198.089996 29.370001 217.496994 24.076 218.572998 3.804 221.496994 23.214001 301.161987 4.388 303.199005 30.235001 358.848999 3.254 410.756012 7.199 445.002991 3.966 580.294006 4.296 717.731018 4.488 784.572021 6.283 800.882019 8.344 808.572998 14.324 952.929993 8.785 1013.359009 9.937 END IONS BEGIN IONS SCANS=2156 PEPMASS=1620.19299 CHARGE=1 COLLISION_ENERGY=0.0 113.810997 6.647 118.916 6.012 119.291 11.959 124.338997 13.938 125.0 1266.342041 184.072998 15459.588867 185.076996 370.958008 186.076996 35.269001 198.089005 187.350998 217.535995 48.868 221.473999 158.356003 302.140991 0.397 303.200989 120.031998 307.609009 0.776 347.946991 0.389 394.862 0.723 396.641998 0.446 419.026001 0.321 438.941986 0.354 455.325989 0.172 467.79599 0.353 486.76001 0.37 487.015991 0.388 522.476013 0.877 564.030029 0.335 566.979004 0.347 693.130005 0.197 722.538025 0.522 722.809021 6.217 776.072021 0.223 786.598022 71.988998 810.596985 121.147003 832.822021 0.171 834.598022 75.682999 850.947998 0.407 962.947021 0.297 968.695007 0.141 1023.088989 0.755 1062.307983 0.334 1115.14502 0.24 1253.378052 0.5 1333.168945 0.238 1357.031006 0.185 END IONS BEGIN IONS SCANS=2157 PEPMASS=0.0 CHARGE=0 COLLISION_ENERGY=0.0 END IONS BEGIN IONS SCANS=2158 PEPMASS=1644.19299 CHARGE=1 COLLISION_ENERGY=0.0 117.217003 4.999 119.503998 4.214 125.0 492.082001 140.449005 3.885 184.072998 5918.187988 185.076996 115.210999 198.089005 99.589996 218.518005 16.915001 220.007004 6.614 221.488007 56.271 272.063995 3.776 292.151001 2.689 303.200012 98.136002 326.227997 1.934 332.066986 2.85 375.476013 1.951 395.118011 2.688 409.858002 3.295 418.01001 3.01 459.548004 3.322 482.065002 3.886 593.031006 2.431 679.791992 2.577 698.981018 2.766 720.411011 4.054 722.534973 4.027 797.054993 3.555 810.596008 67.627998 811.408997 2.333 834.604004 37.422001 951.705994 3.139 END IONS BEGIN IONS SCANS=2159 PEPMASS=1645.198 CHARGE=1 COLLISION_ENERGY=0.0 125.0 130.906006 151.488007 4.883 162.216995 9.691 184.074005 1614.120972 185.076004 87.638 220.731003 43.056 221.481995 19.955999 245.759003 9.36 297.118011 9.235 340.479004 4.576 391.623993 9.97 406.38501 4.899 446.721985 4.575 480.337006 5.074 608.875977 6.937 732.872009 16.951 END IONS nf_output/clustering/clusterinfo.tsv0000644000000000000000000100767514572074175017105 0ustar rootroot#ClusterIdx #Filename #SpecIdx #Scan #ParentMass #Charge #RetTime #PrecIntensity 1 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 247 1051 200.09 1 3.220833333333333 446687.0 1 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2680 4253 200.107 1 9.138066666666667 895918.0 2 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 907 2119 200.165 1 5.5220666666666665 487604.0 2 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3120 4822 200.164 1 10.103683333333333 398838.0 8 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 338 1247 202.084 1 3.731133333333333 686981.0 8 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1682 3053 202.086 1 7.112983333333333 924114.0 9 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 276 1116 202.086 1 3.3929666666666667 695565.0 9 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 305 1181 202.085 1 3.5625 588206.0 17 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 906 2117 203.179 1 5.518383333333333 675672.0 17 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 988 2217 203.179 1 5.691766666666666 795886.0 17 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1258 2543 203.179 1 6.2463500000000005 1415280.0 22 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 197 898 205.097 1 2.7788166666666667 737556.0 22 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 241 1039 205.097 1 3.1910833333333333 920769.0 25 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2731 4314 205.195 1 9.241583333333333 7387250.0 25 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2875 4490 205.195 1 9.535883333333334 724791.0 25 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2950 4589 205.195 1 9.705016666666667 3900290.0 25 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3104 4799 205.195 1 10.063316666666667 498596.0 27 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 157 704 206.081 1 2.1700999999999997 685801.0 27 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 180 809 206.081 1 2.495766666666667 1099810.0 27 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 189 862 206.081 1 2.6655 1012580.0 27 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 302 1175 206.081 1 3.5478333333333336 761021.0 29 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4746 7542 207.032 1 15.490366666666667 464894.0 29 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4763 7601 207.032 1 15.6645 552094.0 29 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4778 7658 207.032 1 15.835316666666667 544770.0 30 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 628 1742 207.065 1 4.826099999999999 1071400.0 30 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 666 1803 207.077 1 4.9575499999999995 1467780.0 31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 209 954 207.159 1 2.9526833333333333 620065.0 31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 259 1076 207.159 1 3.2861666666666665 713815.0 31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 349 1278 207.159 1 3.8167833333333334 691374.0 31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 405 1372 207.159 1 4.01525 907383.0 31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 447 1448 207.159 1 4.185866666666667 793478.0 31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 501 1540 207.159 1 4.391933333333333 930644.0 31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 546 1627 207.159 1 4.61245 788643.0 31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 612 1721 207.159 1 4.7857 1030730.0 31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 695 1841 207.159 1 5.025333333333333 759373.0 31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 772 1942 207.159 1 5.207016666666666 782062.0 31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 989 2218 207.159 1 5.693416666666667 615031.0 36 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 7 30 208.944 1 0.0931765 490154.0 36 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 38 308 208.944 1 1.0173683333333332 520367.0 36 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 74 421 208.944 1 1.3447266666666666 529102.0 42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1006 2239 211.087 1 5.72905 804015.0 42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1416 2733 211.087 1 6.571433333333333 982260.0 42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1504 2839 211.087 1 6.751383333333334 1189980.0 42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1592 2945 211.087 1 6.93095 107335000.0 42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1679 3050 211.087 1 7.107983333333333 2901700.0 42 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input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3972 6056 824.622 1 12.236766666666666 1531340.0 1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4042 6156 824.627 1 12.407883333333332 1160550.0 1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4108 6255 824.627 1 12.578399999999998 948795.0 1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4176 6354 824.628 1 12.752916666666666 797786.0 1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4252 6464 824.625 1 12.942116666666667 837709.0 1907 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1925 3347 828.35 1 7.61475 563609.0 1907 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2015 3455 828.35 1 7.797433333333333 1349730.0 1907 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2112 3571 828.349 1 7.991283333333333 67589400.0 1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4122 6276 2494.7 3 12.616933333333332 2160650.0 1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4193 6380 2494.71 3 12.79895 2398110.0 1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4263 6479 2494.71 3 12.96885 3085080.0 1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4329 6575 2494.71 3 13.138933333333334 2483310.0 1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4463 6784 832.241 1 13.521033333333332 3218940.0 1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4515 6873 832.241 1 13.693216666666666 3294450.0 1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4572 6964 832.241 1 13.865133333333334 3829850.0 1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4634 7059 832.241 1 14.038499999999999 4011950.0 1911 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 563 1651 833.538 1 4.655233333333333 1205450.0 1911 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 672 1810 833.538 1 4.970116666666667 565856.0 1911 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 816 2002 833.536 1 5.316683333333333 1709190.0 1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 746 1908 834.602 1 5.142799999999999 711998.0 1912 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1 8.931316666666667 1239680.0 1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2667 4237 838.63 1 9.112083333333334 1640950.0 1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2756 4345 838.633 1 9.293016666666666 1900740.0 1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2871 4485 838.63 1 9.527766666666668 2025890.0 1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2948 4585 838.631 1 9.6987 1927450.0 1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3039 4709 838.631 1 9.909366666666667 2294250.0 1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3111 4809 838.63 1 10.079983333333333 2522170.0 1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3187 4913 838.631 1 10.259916666666667 2896260.0 1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3270 5028 838.63 1 10.456616666666667 3105450.0 1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3353 5133 838.63 1 10.632733333333334 3707590.0 1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3426 5235 838.631 1 10.805 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1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4309 6542 856.58 1 13.077233333333334 534377.0 1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2490 4025 862.632 1 8.755166666666666 728404.0 1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2585 4139 862.63 1 8.947983333333333 662300.0 1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2688 4262 862.631 1 9.1532 827022.0 1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2776 4369 862.631 1 9.33245 1089470.0 1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2898 4518 862.633 1 9.582983333333335 1679020.0 1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2973 4620 862.631 1 9.75925 1114300.0 1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3047 4720 862.631 1 9.929116666666665 1339120.0 1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3119 4821 862.631 1 10.102016666666666 1231790.0 1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3197 4926 862.63 1 10.2812 1362860.0 1948 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input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2582 4135 1620.19 1 8.941433333333332 1142830.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2834 4439 1620.19 1 9.452050000000002 2406250.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2976 4624 1620.19 1 9.766 2179600.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3049 4723 1620.19 1 9.9341 3540600.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3122 4825 1620.19 1 10.108666666666666 3924380.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3196 4925 1620.19 1 10.27945 4440870.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3268 5026 1620.19 1 10.453116666666666 5580440.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3349 5128 1620.19 1 10.624283333333333 5349410.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3422 5230 1620.19 1 10.796666666666665 6174160.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3497 5333 1620.19 1 10.9709 4844830.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3559 5433 1620.19 1 11.147933333333333 3202430.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3630 5535 1620.19 1 11.3279 2505100.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3695 5634 1620.19 1 11.49985 1726870.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3757 5731 1620.2 1 11.6721 2029700.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3818 5828 1620.19 1 11.84365 1618090.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3887 5928 1620.2 1 12.020299999999999 1587210.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3958 6032 1620.2 1 12.195533333333334 1144470.0 2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4029 6136 1620.2 1 12.372966666666667 1258240.0 2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2886 4503 1644.2 1 9.557983333333334 1221200.0 2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3026 4691 1644.19 1 9.87975 1077750.0 2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3099 4793 1644.19 1 10.053466666666667 1284610.0 2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3172 4895 1644.19 1 10.227866666666667 1717810.0 2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3247 4997 1644.19 1 10.40275 1750410.0 2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3332 5107 1644.2 1 10.58935 1639190.0 2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3482 5312 1644.19 1 10.936533333333333 1593230.0 2159 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3409 5211 1645.2 1 10.765816666666666 2169500.0 2159 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3616 5517 1645.19 1 11.299000000000001 1393680.0 nf_output/clustering/clustersummary.tsv0000644000000000000000000006312114572074175017632 0ustar rootrootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean 1 2 200.098 1 200.098 1342610.0 6.17945 2 2 200.164 1 200.164 886442.0 7.812875 8 2 202.086 1 202.086 1611100.0 5.422058333333333 9 2 202.086 1 202.086 1283770.0 3.477733333333333 17 3 203.179 1 203.179 2886840.0 5.818833333333333 22 2 205.097 1 205.097 1658320.0 2.98495 25 4 205.195 1 205.195 12510900.0 9.63645 27 4 206.081 1 206.081 3559210.0 2.7198 29 3 207.032 1 207.032 1561760.0 15.663394444444444 30 2 207.073 1 207.073 2539180.0 4.891824999999999 31 11 207.159 1 207.159 8632600.0 4.361145454545454 36 3 208.944 1 208.944 1539620.0 0.8184238333333332 42 7 211.087 1 211.087 115252000.0 6.8555738095238095 43 11 211.142 1 211.142 133008000.0 4.210752878787879 44 2 211.133 1 211.133 5312600.0 6.14375 46 2 212.164 1 212.164 7222910.0 7.708258333333333 51 13 214.09 1 214.09 8437770.0 13.45238205128205 53 2 214.18 1 214.18 3946690.0 8.08445 61 52 217.108 1 217.108 62461000.0 6.713375592948718 62 4 217.957 1 217.957 9354610.0 3.284095833333333 67 2 219.138 1 219.138 1727400.0 8.767425 69 2 220.097 1 220.097 1681590.0 3.369458333333333 71 2 220.097 1 220.097 2083090.0 1.9428758333333334 75 3 221.117 1 221.117 10605100.0 7.009144444444444 79 2 223.052 1 223.052 3286340.0 3.985975 80 9 223.064 1 223.064 17793600.0 6.972271666666667 81 4 223.064 1 223.064 4593520.0 9.1660875 83 2 223.064 1 223.064 1990410.0 5.890133333333333 90 2 223.064 1 223.064 2552280.0 1.6584266666666667 93 2 223.988 1 223.988 1724750.0 9.069891666666667 94 2 225.102 1 225.102 10278200.0 5.6491999999999996 100 2 227.07 1 227.07 6659370.0 6.167941666666667 103 2 227.081 1 227.081 7866320.0 6.617275 109 2 228.232 1 228.232 3336180.0 9.945775000000001 119 2 230.175 1 230.175 4294080.0 7.788625 123 2 232.097 1 232.097 1922340.0 5.226641666666667 126 2 233.117 1 233.117 7503180.0 6.121425 134 3 235.087 1 235.087 4421170.0 4.5533 135 4 235.133 1 235.133 15399800.0 5.952454166666667 136 5 235.169 1 235.169 2573390.0 15.113433333333333 142 19 236.939 1 236.939 14397500.0 5.181060815789474 156 8 239.089 1 239.089 6866710.0 2.3927458333333336 157 2 239.089 1 239.089 1907830.0 4.255208333333333 164 3 239.15 1 239.15 1348030.0 15.080705555555555 182 6 243.232 1 243.232 2910070.0 14.857669444444445 192 3 245.096 1 245.096 4452420.0 1.9558 194 3 245.129 1 245.129 5592910.0 4.256505555555555 196 4 245.226 1 245.226 2975100.0 9.878954166666666 204 2 247.242 1 247.242 3954170.0 11.387425 220 3 251.12 1 251.12 2931880.0 4.963938888888889 222 3 251.164 1 251.164 3411430.0 6.466788888888889 223 2 251.185 1 251.185 1066980.0 4.067441666666667 224 2 251.237 1 251.237 1570880.0 9.144391666666667 227 2 252.109 1 252.109 2376110.0 1.6770908333333332 234 2 253.998 1 253.998 1525280.0 3.946075 237 2 254.211 1 254.211 2123230.0 8.446116666666667 238 2 254.248 1 254.248 11620200.0 10.35455 239 2 255.076 1 255.076 5808550.0 6.9615833333333335 243 2 255.232 1 255.232 2770010.0 8.659133333333333 244 8 256.06 1 256.06 9812500.0 6.120114583333334 246 2 256.263 1 256.263 9457310.0 11.188016666666666 252 5 257.248 1 257.248 2111200.0 14.930273333333332 254 3 258.076 1 258.076 2421500.0 6.249522222222223 264 4 261.012 1 261.012 3355040.0 3.070945833333333 268 4 261.124 1 261.124 7471900.0 3.1453208333333333 275 8 263.237 1 263.237 11165700.0 9.6259125 281 3 265.097 1 265.097 9102750.0 4.152044444444445 284 5 265.252 1 265.252 13748500.0 10.887893333333334 291 5 267.113 1 267.113 11241000.0 3.7904833333333334 297 2 268.097 1 268.097 4749380.0 5.385383333333333 299 2 268.264 1 268.264 1659170.0 10.915475 303 2 269.247 1 269.247 3376610.0 9.465616666666666 305 9 270.076 1 270.076 24563700.0 6.888527777777778 309 2 270.279 1 270.279 1385980.0 11.057825000000001 310 3 270.315 1 270.315 3526470.0 9.072566666666667 316 4 271.263 1 271.263 1488370.0 14.848616666666667 317 4 272.055 1 272.055 4732290.0 4.791195833333334 328 3 272.186 1 272.186 2287990.0 2.785757777777778 339 2 275.258 1 275.258 1599200.0 10.214608333333333 344 3 276.108 1 276.108 1891370.0 2.0774 346 2 276.897 1 276.897 1153030.0 3.2211175 353 2 277.155 1 277.155 1736930.0 3.7313583333333336 355 2 277.216 1 277.216 3033330.0 8.555483333333333 359 5 278.248 1 278.248 7235780.0 8.882706666666667 362 2 279.159 1 279.159 1212630.0 7.453191666666667 364 3 279.232 1 279.232 5741600.0 9.021749999999999 367 11 280.263 1 280.263 101584000.0 9.499616666666666 369 18 281.051 1 281.051 12026300.0 8.798134259259259 371 2 281.113 1 281.113 2375750.0 2.068791666666667 376 9 282.279 1 282.279 131359000.0 11.678198148148148 380 3 283.108 1 283.108 4114890.0 3.1397333333333335 382 2 283.144 1 283.144 12185900.0 6.374425 386 2 284.092 1 284.092 4805240.0 5.012716666666666 388 2 284.14 1 284.14 5590660.0 2.356769166666667 389 3 284.295 1 284.295 29778900.0 12.288916666666665 390 16 284.331 1 284.331 25713600.0 9.971376041666666 394 7 285.123 1 285.123 14473800.0 3.9958976190476188 398 2 285.17 1 285.17 3921450.0 7.058925 399 4 286.071 1 286.071 13452400.0 6.003854166666667 405 4 287.889 1 287.889 3085780.0 4.633754166666666 406 4 288.087 1 288.087 6280790.0 5.506083333333333 414 4 289.274 1 289.274 7112960.0 10.516541666666667 425 2 291.22 1 291.22 1520370.0 8.124083333333333 432 3 293.089 1 293.089 2055930.0 4.638244444444445 437 2 293.284 1 293.284 1345430.0 12.414808333333333 442 2 294.243 1 294.243 4428910.0 8.187466666666667 443 2 294.243 1 294.243 10312000.0 8.557925000000001 450 4 296.258 1 296.258 45433700.0 8.210229166666666 451 2 297.054 1 297.054 1747190.0 2.2844541666666665 453 29 297.083 1 297.083 31006400.0 6.8458792241379305 461 2 297.083 1 297.083 989009.0 5.175633333333333 464 3 297.133 1 297.133 13967200.0 7.166627777777777 469 25 298.347 1 298.347 103144000.0 10.307048 480 3 300.217 1 300.217 12311100.0 2.457526111111111 481 2 300.326 1 300.326 9162770.0 9.180316666666666 484 6 301.119 1 301.119 15256100.0 3.204677777777778 487 8 301.329 1 301.329 27133000.0 10.141708333333334 490 4 302.102 1 302.102 6907580.0 6.4371624999999995 491 2 302.196 1 302.196 3098730.0 1.9023266666666667 495 7 303.883 1 303.883 7218230.0 8.259695238095238 501 2 306.097 1 306.097 1603900.0 4.155358333333334 503 4 306.3 1 306.3 5459000.0 10.584916666666667 505 3 307.108 1 307.108 5256420.0 7.384672222222222 507 4 307.157 1 307.157 2888390.0 9.9896125 511 2 308.294 1 308.294 1689620.0 10.577875 521 2 310.115 1 310.115 915669.0 1.8778816666666667 526 2 310.238 1 310.238 2296210.0 7.956733333333332 527 3 310.31 1 310.31 27471400.0 12.474766666666667 528 2 311.069 1 311.069 1899910.0 3.905575 540 2 312.327 1 312.327 1357220.0 13.725208333333335 541 26 312.362 1 312.362 36093300.0 11.16418205128205 550 2 315.134 1 315.134 1150130.0 3.7012416666666663 551 3 315.134 1 315.134 1899110.0 5.304294444444444 557 9 316.212 1 316.212 45932500.0 2.249410925925926 562 2 318.097 1 318.097 2133810.0 5.944708333333333 571 2 319.284 1 319.284 1427670.0 10.137666666666666 573 5 320.113 1 320.113 5823130.0 5.773563333333334 582 2 321.242 1 321.242 1500170.0 7.609041666666667 585 7 323.103 1 323.103 230336000.0 7.287533333333334 588 2 324.289 1 324.289 3221210.0 9.938358333333333 590 3 325.241 1 325.241 4587290.0 8.056 593 29 326.378 1 326.378 30126500.0 11.39892183908046 598 2 328.071 1 328.071 1971030.0 3.9120749999999997 603 4 329.211 1 329.211 9488770.0 7.268195833333333 609 2 330.191 1 330.191 3882920.0 7.2886083333333325 618 6 333.3 1 333.3 24938700.0 10.487508333333333 630 2 336.123 1 336.123 7452260.0 7.306158333333334 635 6 337.167 1 337.167 4114140.0 9.405463888888889 636 3 337.237 1 337.237 1888160.0 5.515188888888889 643 2 338.342 1 338.342 694816.0 13.641200000000001 646 3 339.253 1 339.253 5768550.0 9.579416666666667 647 2 339.289 1 339.289 4244960.0 10.917891666666666 650 9 340.357 1 340.357 12353700.0 9.604433333333333 651 9 340.393 1 340.393 9341630.0 10.608546296296296 656 2 342.149 1 342.149 3977050.0 8.048766666666666 663 4 685.563 2 343.281 1962700.0 9.906520833333333 667 2 345.053 1 345.053 3137940.0 4.183308333333333 669 3 345.206 1 345.206 3316090.0 6.284400000000001 671 3 346.143 1 346.143 19434200.0 8.568194444444444 675 2 346.223 1 346.223 1467370.0 1.959458333333333 679 2 347.222 1 347.222 2811170.0 6.982675 681 2 347.222 1 347.222 1899330.0 5.867533333333333 689 3 349.237 1 349.237 3408130.0 7.037344444444444 693 3 350.139 1 350.139 56632500.0 8.634733333333331 696 7 350.326 1 350.326 25290600.0 10.580707142857145 698 5 351.255 1 351.255 3833090.0 8.271546666666667 699 2 352.095 1 352.095 1626650.0 3.905575 707 3 705.593 2 353.296 1687610.0 12.286433333333333 709 2 354.149 1 354.149 4314990.0 7.559083333333334 711 3 354.319 1 354.319 2028470.0 9.785183333333332 712 4 354.372 1 354.372 4089040.0 11.612279166666667 713 4 355.07 1 355.07 1296590.0 15.745 720 2 356.067 1 356.067 2550290.0 3.9370583333333333 721 6 356.127 1 356.127 21757900.0 7.0385333333333335 724 5 713.421 2 357.21 2238490.0 8.94913 729 4 358.144 1 358.144 47834200.0 7.590541666666667 731 2 358.166 1 358.166 703287.0 3.344091666666667 739 2 360.16 1 360.16 2618910.0 7.51505 740 2 360.227 1 360.227 1856990.0 2.1430141666666667 748 3 362.139 1 362.139 9949650.0 6.769572222222223 753 2 363.216 1 363.216 1405680.0 5.218391666666667 762 3 365.232 1 365.232 8921750.0 7.529294444444445 763 2 365.232 1 365.232 7476640.0 6.801166666666667 772 8 367.248 1 367.248 13171300.0 7.1456333333333335 774 2 368.389 1 368.389 1264930.0 13.396591666666666 780 2 369.264 1 369.264 9245130.0 6.958583333333333 783 3 370.144 1 370.144 6820900.0 7.160072222222222 786 13 371.101 1 371.101 9064910.0 14.106498717948718 791 5 741.625 2 371.312 2305180.0 10.365996666666666 799 18 374.138 1 374.138 440629000.0 6.898402777777778 801 5 376.154 1 376.154 88112600.0 8.659693333333333 802 3 376.154 1 376.154 89341700.0 9.236511111111112 809 5 377.326 1 377.326 8032020.0 10.533786666666668 813 2 378.17 1 378.17 2445560.0 8.893616666666667 823 2 380.338 1 380.338 1321830.0 10.34825 826 2 381.159 1 381.159 2465130.0 8.819666666666667 833 3 381.299 1 381.299 9999720.0 11.097283333333332 835 4 382.165 1 382.165 10855900.0 7.719670833333334 840 5 383.243 1 383.243 14940000.0 7.29801 843 2 384.159 1 384.159 11417700.0 7.828975 845 3 767.643 2 384.321 1258250.0 10.348261111111112 849 5 385.259 1 385.259 7715290.0 6.622536666666667 851 3 386.139 1 386.139 10005800.0 7.976538888888889 858 11 388.154 1 388.154 371502000.0 9.566712121212122 859 2 388.154 1 388.154 23019900.0 8.536116666666665 860 2 388.155 1 388.155 3043180.0 5.670674999999999 865 8 390.134 1 390.134 26966300.0 6.408735416666667 868 6 390.17 1 390.17 567270000.0 8.627344444444445 871 2 391.297 1 391.297 1458550.0 5.267049999999999 872 6 392.149 1 392.149 36813300.0 6.402186111111111 876 2 393.153 1 393.153 20277300.0 6.327075 879 6 394.165 1 394.165 93241000.0 7.135919444444444 882 7 394.353 1 394.353 13657900.0 10.530714285714286 893 2 796.517 2 398.758 989771.0 5.563483333333333 898 2 399.31 1 399.31 5004230.0 10.514125 899 3 399.347 1 399.347 2230380.0 13.704122222222223 902 2 400.269 1 400.269 110623000.0 8.193033333333334 909 2 402.285 1 402.285 20003800.0 7.462025000000001 913 10 404.149 1 404.149 68748000.0 7.995181666666667 918 25 812.489 2 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-27.047 0.000 0.7135 0.6270 1 243 527 -55.078 0.000 0.7823 0.7227 1 246 389 -28.032 0.000 0.9289 0.8160 1 264 268 -0.112 0.000 0.8174 0.7650 1 275 359 -15.011 0.000 0.8267 0.6341 1 275 367 -17.026 0.000 0.7223 0.5675 1 275 588 -61.052 0.000 0.8383 0.6404 1 284 299 -3.012 0.000 0.7047 0.6376 1 284 437 -28.032 0.000 0.8429 0.7467 1 284 647 -74.037 0.000 0.9390 0.8313 1 284 833 -116.047 0.000 0.8204 0.6795 1 284 898 -134.058 0.000 0.7233 0.5759 1 299 376 -14.015 0.000 0.8367 0.7456 1 299 437 -25.020 0.000 0.7788 0.6837 1 299 511 -40.030 0.000 0.7030 0.6092 1 299 527 -42.046 0.000 0.7338 0.6012 1 299 643 -70.078 0.000 0.8246 0.6935 1 299 898 -131.046 0.000 0.7472 0.6052 1 328 480 -28.031 0.000 0.8588 0.6505 1 328 995 -158.058 0.000 0.8186 0.5986 1 359 367 -2.015 0.000 0.7981 0.6946 1 359 450 -18.010 0.000 0.7798 0.6636 1 359 588 -46.041 0.000 0.8162 0.6740 1 364 450 -17.026 0.000 0.7030 0.5971 1 367 450 -15.995 0.000 0.7718 0.6725 1 367 588 -44.026 0.000 0.7998 0.7380 1 376 437 -11.005 0.000 0.8014 0.7464 1 376 527 -28.031 0.000 0.8690 0.7077 1 376 647 -57.010 0.000 0.7096 0.6675 1 376 833 -99.020 0.000 0.7043 0.6575 1 376 898 -117.031 0.000 0.7650 0.6564 1 437 511 -15.010 0.000 0.8049 0.6641 1 437 527 -17.026 0.000 0.7236 0.5932 1 437 647 -46.005 0.000 0.8381 0.7085 1 437 833 -88.015 0.000 0.8445 0.7011 1 437 898 -106.026 0.000 0.7387 0.5649 1 450 588 -28.031 0.000 0.8208 0.7349 1 480 995 -130.027 0.000 0.7680 0.5662 1 491 675 -44.027 0.000 0.9032 0.7192 1 491 947 -114.032 0.000 0.8076 0.6627 1 511 647 -30.995 0.000 0.7091 0.6275 1 511 833 -73.005 0.000 0.7240 0.6271 1 527 898 -89.000 0.000 0.7021 0.4835 1 541 593 -14.016 0.000 0.9556 0.8339 1 557 740 -44.015 0.000 0.7068 0.6084 1 557 947 -100.016 0.000 0.8123 0.6508 1 557 995 -114.032 0.000 0.8493 0.7324 1 557 1111 -144.043 0.000 0.7973 0.6233 1 571 618 -14.016 0.000 0.9864 0.8895 1 571 696 -31.042 0.000 0.9519 0.8079 1 571 809 -58.042 0.000 0.9055 0.7109 1 571 882 -75.069 0.000 0.8428 0.6531 1 571 1022 -119.095 0.000 0.7324 0.5311 1 598 720 -27.996 0.000 0.7237 0.5406 1 618 696 -17.026 0.000 0.9549 0.8310 1 618 809 -44.026 0.000 0.9299 0.7809 1 618 823 -47.038 0.000 0.7356 0.6107 1 618 882 -61.053 0.000 0.8431 0.7184 1 618 1022 -105.079 0.000 0.7258 0.5987 1 647 833 -42.010 0.000 0.8562 0.7550 1 647 898 -60.021 0.000 0.7503 0.7042 1 650 651 -0.036 0.000 0.8706 0.8031 1 656 729 -15.995 0.000 0.7670 0.7375 1 656 739 -18.011 0.000 0.7864 0.5922 1 671 801 -30.011 0.000 0.8185 0.6719 1 689 849 -36.022 0.000 0.7322 0.6219 1 696 809 -27.000 0.000 0.8727 0.7475 1 696 823 -30.012 0.000 0.7169 0.6107 1 696 882 -44.027 0.000 0.9314 0.8285 1 696 1022 -88.053 0.000 0.8302 0.7535 1 724 947 297.193 0.000 0.7416 0.5303 1 729 799 -15.994 0.000 0.7132 0.6892 1 740 947 -56.001 0.000 0.7205 0.6030 1 748 1013 -74.036 0.000 0.7101 0.5100 1 763 840 -18.011 0.000 0.7408 0.7721 1 772 849 -18.011 0.000 0.7172 0.6266 1 783 851 -15.995 0.000 0.7269 0.4874 1 786 1046 -74.019 0.000 0.8416 0.6770 1 799 858 -14.016 0.000 0.7549 0.7081 1 799 865 -15.996 0.000 0.7736 0.6707 1 809 823 -3.012 0.000 0.8389 0.7288 1 809 882 -17.027 0.000 0.9340 0.8622 1 809 978 -47.038 0.000 0.7010 0.5859 1 809 1022 -61.053 0.000 0.7579 0.5987 1 823 882 -14.015 0.000 0.8981 0.7288 1 823 978 -44.026 0.000 0.8541 0.7271 1 823 1022 -58.041 0.000 0.7441 0.5818 1 833 898 -18.011 0.000 0.7696 0.7352 1 840 902 -17.026 0.000 0.7021 0.5848 1 845 1885 -40.942 0.000 0.7755 0.5829 1 849 909 -17.026 0.000 0.7683 0.6299 1 858 1158 -84.021 0.000 0.8697 0.7248 1 865 965 -32.026 0.000 0.7373 0.5692 1 872 876 -1.004 0.000 0.7192 0.5871 1 872 973 -32.027 0.000 0.8240 0.6874 1 882 978 -30.011 0.000 0.7363 0.6260 1 882 1022 -44.026 0.000 0.8860 0.7703 1 882 1424 -162.089 0.000 0.7756 0.6684 1 882 1506 -190.119 0.000 0.7469 0.6684 1 882 1616 -250.141 0.000 0.7350 0.6345 1 898 1439 -164.241 0.000 0.7338 0.7127 1 918 955 -24.000 0.000 0.9038 0.7968 1 918 962 -28.032 0.000 0.9080 0.7759 1 920 1254 308.128 0.000 0.7027 0.5733 1 924 968 -14.016 0.000 0.7249 0.5523 1 947 995 -14.016 0.000 0.8373 0.6988 1 947 1111 -44.027 0.000 0.8612 0.7446 1 947 1376 -124.198 0.000 0.8551 0.7549 1 947 1454 -152.229 0.000 0.7944 0.6497 1 955 1001 -28.030 0.000 0.8636 0.6936 1 955 1254 330.128 0.000 0.7190 0.4952 1 959 1012 -15.995 0.000 0.7167 0.6253 1 962 1001 -23.998 0.000 0.7678 0.5679 1 962 1004 -26.014 0.000 0.7958 0.6450 1 962 1043 -47.998 0.000 0.7728 0.5996 1 965 1012 -14.015 0.000 0.7283 0.6356 1 965 1026 -18.011 0.000 0.7404 0.6958 1 973 1021 -14.015 0.000 0.8228 0.7355 1 978 1022 -14.015 0.000 0.8522 0.7033 1 978 1424 -132.078 0.000 0.7960 0.5803 1 978 1506 -160.108 0.000 0.7430 0.5803 1 978 1616 -220.130 0.000 0.7460 0.5803 1 985 1206 -59.037 0.000 0.8637 0.7224 1 995 1111 -30.011 0.000 0.8507 0.7178 1 995 1771 -283.172 0.000 0.7537 0.5070 1 1001 1004 -2.016 0.000 0.7872 0.5464 1 1001 1043 -24.000 0.000 0.8246 0.6743 1 1001 1181 386.190 0.000 0.7351 0.4917 1 1001 1254 358.158 0.000 0.7518 0.4917 1 1004 1043 -21.984 0.000 0.7762 0.5725 1 1022 1424 -118.063 0.000 0.8272 0.6272 1 1022 1506 -146.093 0.000 0.8379 0.6272 1 1068 1702 -231.028 0.000 0.7124 0.5178 1 1068 1907 -377.127 0.000 0.7014 0.5064 1 1068 2026 -507.191 0.000 0.7255 0.5748 1 1138 1191 -14.015 0.000 0.7054 0.5733 1 1181 1254 -28.032 0.000 0.9729 0.8678 1 1191 1227 -14.016 0.000 0.7127 0.6158 1 1192 1260 -26.016 0.000 0.9354 0.7218 1 1192 1265 -28.032 0.000 0.7406 0.6295 1 1192 1313 -40.031 0.000 0.9404 0.7909 1 1192 1319 -42.047 0.000 0.8845 0.6223 1 1192 1371 -56.064 0.000 0.8090 0.5431 1 1192 1753 -221.251 0.000 0.9149 0.7868 1 1192 1782 -238.268 0.000 0.8997 0.7531 1 1192 1795 -250.229 0.000 0.9173 0.7868 1 1192 1797 -252.245 0.000 0.9080 0.7868 1 1192 1813 -264.244 0.000 0.9134 0.7423 1 1192 1814 -264.283 0.000 0.9124 0.7868 1 1192 1831 -276.246 0.000 0.9184 0.8207 1 1192 1835 -280.271 0.000 0.8482 0.6099 1 1192 1844 -290.259 0.000 0.9129 0.7868 1 1192 1861 -300.246 0.000 0.9188 0.8351 1 1192 1863 -304.276 0.000 0.9112 0.8196 1 1192 1871 -312.278 0.000 0.8188 0.6378 1 1192 1875 -314.262 0.000 0.8912 0.7064 1 1192 1878 -318.291 0.000 0.9097 0.8219 1 1192 1885 -326.261 0.000 0.9014 0.6988 1 1192 1887 -328.276 0.000 0.9160 0.8207 1 1192 1888 -330.291 0.000 0.9042 0.7503 1 1192 1890 -333.309 0.000 0.7768 0.5848 1 1192 1897 -338.259 0.000 0.9105 0.7516 1 1192 1904 -342.299 0.000 0.8943 0.7226 1 1192 1912 -352.277 0.000 0.9199 0.8207 1 1192 1915 -356.307 0.000 0.8864 0.7438 1 1192 1948 -380.307 0.000 0.9118 0.7868 1 1192 2049 -509.349 0.000 0.8650 0.6027 1 1227 1265 -14.016 0.000 0.9340 0.8137 1 1227 1319 -28.031 0.000 0.8107 0.7437 1 1227 1370 -42.010 0.000 0.7668 0.6720 1 1227 1371 -42.048 0.000 0.7654 0.6985 1 1227 1723 -196.182 0.000 0.7408 0.6197 1 1234 1275 -14.016 0.000 0.8143 0.6440 1 1234 1295 -18.010 0.000 0.7594 0.7038 1 1242 1337 -30.010 0.000 0.7941 0.7232 1 1260 1265 -2.016 0.000 0.7168 0.5350 1 1260 1313 -14.015 0.000 0.9518 0.7231 1 1260 1319 -16.031 0.000 0.8910 0.6721 1 1260 1370 -30.010 0.000 0.8201 0.6868 1 1260 1371 -30.048 0.000 0.8089 0.5388 1 1260 1412 -44.026 0.000 0.7347 0.5113 1 1260 1753 -195.235 0.000 0.8271 0.7343 1 1260 1782 -212.252 0.000 0.8069 0.7066 1 1260 1795 -224.213 0.000 0.8203 0.7035 1 1260 1797 -226.229 0.000 0.8049 0.7066 1 1260 1813 -238.228 0.000 0.8149 0.7035 1 1260 1814 -238.267 0.000 0.8156 0.7035 1 1260 1831 -250.230 0.000 0.8219 0.7200 1 1260 1835 -254.255 0.000 0.7604 0.6374 1 1260 1844 -264.243 0.000 0.8207 0.7343 1 1260 1861 -274.230 0.000 0.8237 0.7508 1 1260 1863 -278.260 0.000 0.8164 0.7508 1 1260 1865 -281.276 0.000 0.7456 0.6572 1 1260 1874 -288.180 0.000 0.7175 0.5082 1 1260 1875 -288.246 0.000 0.7918 0.7200 1 1260 1878 -292.275 0.000 0.8137 0.7200 1 1260 1885 -300.245 0.000 0.8112 0.7343 1 1260 1887 -302.260 0.000 0.8215 0.7200 1 1260 1888 -304.275 0.000 0.8088 0.7035 1 1260 1897 -312.243 0.000 0.8145 0.7035 1 1260 1904 -316.283 0.000 0.8022 0.7035 1 1260 1912 -326.261 0.000 0.8253 0.7200 1 1260 1915 -330.291 0.000 0.7911 0.7035 1 1260 1926 -340.279 0.000 0.7423 0.5113 1 1260 1948 -354.291 0.000 0.8270 0.7343 1 1260 2049 -483.333 0.000 0.8651 0.5924 1 1265 1313 -11.999 0.000 0.7400 0.5691 1 1265 1319 -14.015 0.000 0.8738 0.7604 1 1265 1370 -27.994 0.000 0.7948 0.6918 1 1265 1371 -28.032 0.000 0.8205 0.7010 1 1300 1702 -162.053 0.000 0.7262 0.6470 1 1313 1319 -2.016 0.000 0.9062 0.6721 1 1313 1370 -15.995 0.000 0.8265 0.6988 1 1313 1371 -16.033 0.000 0.8277 0.5388 1 1313 1412 -30.011 0.000 0.7506 0.5950 1 1313 1753 -181.220 0.000 0.8344 0.8092 1 1313 1782 -198.237 0.000 0.8020 0.7531 1 1313 1795 -210.198 0.000 0.8247 0.7708 1 1313 1797 -212.214 0.000 0.8174 0.8092 1 1313 1813 -224.213 0.000 0.8195 0.7423 1 1313 1814 -224.252 0.000 0.8242 0.7708 1 1313 1831 -236.215 0.000 0.8231 0.7909 1 1313 1835 -240.240 0.000 0.7610 0.6099 1 1313 1844 -250.228 0.000 0.8286 0.8092 1 1313 1861 -260.215 0.000 0.8246 0.8293 1 1313 1863 -264.245 0.000 0.8163 0.8203 1 1313 1875 -274.231 0.000 0.7979 0.6887 1 1313 1878 -278.260 0.000 0.8191 0.7909 1 1313 1885 -286.230 0.000 0.8194 0.7139 1 1313 1887 -288.245 0.000 0.8214 0.7909 1 1313 1888 -290.260 0.000 0.8101 0.7503 1 1313 1897 -298.228 0.000 0.8145 0.7226 1 1313 1904 -302.268 0.000 0.8078 0.7226 1 1313 1912 -312.246 0.000 0.8256 0.7909 1 1313 1915 -316.276 0.000 0.8006 0.7438 1 1313 1948 -340.276 0.000 0.8264 0.7708 1 1319 1322 -1.979 0.000 0.7363 0.6067 1 1319 1370 -13.979 0.000 0.8765 0.7227 1 1319 1371 -14.017 0.000 0.8550 0.6191 1 1319 1412 -27.995 0.000 0.7206 0.4897 1 1319 1753 -179.204 0.000 0.8024 0.6782 1 1319 1760 -182.169 0.000 0.7245 0.4838 1 1319 1782 -196.221 0.000 0.7920 0.6794 1 1319 1795 -208.182 0.000 0.7910 0.6296 1 1319 1797 -210.198 0.000 0.7863 0.7020 1 1319 1813 -222.197 0.000 0.7879 0.6296 1 1319 1814 -222.236 0.000 0.7981 0.6794 1 1319 1821 -224.209 0.000 0.7407 0.5364 1 1319 1831 -234.199 0.000 0.7868 0.6223 1 1319 1835 -238.224 0.000 0.7752 0.6980 1 1319 1844 -248.212 0.000 0.7953 0.6794 1 1319 1861 -258.199 0.000 0.7890 0.6721 1 1319 1863 -262.229 0.000 0.7942 0.7189 1 1319 1865 -265.245 0.000 0.7575 0.6719 1 1319 1871 -270.231 0.000 0.7191 0.4897 1 1319 1874 -272.149 0.000 0.7007 0.4897 1 1319 1875 -272.215 0.000 0.7791 0.6963 1 1319 1878 -276.244 0.000 0.7969 0.6963 1 1319 1885 -284.214 0.000 0.7878 0.6711 1 1319 1887 -286.229 0.000 0.7949 0.6690 1 1319 1888 -288.244 0.000 0.7913 0.7020 1 1319 1897 -296.212 0.000 0.7917 0.6794 1 1319 1904 -300.252 0.000 0.7857 0.6920 1 1319 1912 -310.230 0.000 0.7915 0.6721 1 1319 1915 -314.260 0.000 0.7965 0.7994 1 1319 1926 -324.248 0.000 0.7366 0.4897 1 1319 1948 -338.260 0.000 0.8068 0.6794 1 1319 2112 -757.563 0.000 0.7713 0.5570 1 1319 2130 -967.760 0.000 0.7223 0.5570 1 1337 1386 -14.016 0.000 0.8861 0.7153 1 1339 1387 -14.016 0.000 0.8399 0.5958 1 1361 1407 -15.995 0.000 0.7702 0.6129 1 1361 1702 -146.022 0.000 0.7777 0.5652 1 1361 1736 -160.037 0.000 0.7043 0.4605 1 1361 2026 -422.185 0.000 0.7524 0.5329 1 1370 1371 -0.038 0.000 0.8437 0.6554 1 1370 1753 -165.225 0.000 0.8829 0.6988 1 1370 1782 -182.242 0.000 0.8805 0.6988 1 1370 1797 -196.219 0.000 0.8604 0.6988 1 1370 1844 -234.233 0.000 0.8723 0.6988 1 1370 1861 -244.220 0.000 0.8694 0.6988 1 1370 1863 -248.250 0.000 0.8616 0.6988 1 1370 1875 -258.236 0.000 0.8523 0.6683 1 1370 1878 -262.265 0.000 0.8700 0.6988 1 1370 1885 -270.235 0.000 0.8556 0.6728 1 1370 1912 -296.251 0.000 0.8661 0.6853 1 1370 1948 -324.281 0.000 0.8785 0.6988 1 1371 1753 -165.187 0.000 0.7221 0.5388 1 1371 1782 -182.204 0.000 0.7076 0.5388 1 1371 1795 -194.165 0.000 0.7141 0.5142 1 1371 1797 -196.181 0.000 0.7081 0.5388 1 1371 1813 -208.180 0.000 0.7095 0.5142 1 1371 1814 -208.219 0.000 0.7136 0.5142 1 1371 1831 -220.182 0.000 0.7123 0.5142 1 1371 1844 -234.195 0.000 0.7174 0.5388 1 1371 1861 -244.182 0.000 0.7124 0.5388 1 1371 1863 -248.212 0.000 0.7063 0.5388 1 1371 1878 -262.227 0.000 0.7151 0.5388 1 1371 1885 -270.197 0.000 0.7100 0.5388 1 1371 1887 -272.212 0.000 0.7097 0.5142 1 1371 1888 -274.227 0.000 0.7017 0.5142 1 1371 1897 -282.195 0.000 0.7127 0.5431 1 1371 1912 -296.213 0.000 0.7123 0.5142 1 1371 1948 -324.243 0.000 0.7247 0.5388 1 1371 2049 -453.285 0.000 0.7864 0.5159 1 1374 1430 -18.010 0.000 0.9374 0.7626 1 1374 1477 -36.020 0.000 0.8907 0.6675 1 1374 1742 -158.094 0.000 0.7629 0.5418 1 1374 1776 -176.104 0.000 0.8097 0.5735 1 1374 1781 -180.101 0.000 0.8330 0.5817 1 1374 1790 -190.120 0.000 0.7452 0.5524 1 1374 1796 -194.114 0.000 0.7661 0.5452 1 1374 1806 -202.102 0.000 0.7088 0.5028 1 1374 1819 -208.094 0.000 0.9042 0.6908 1 1374 1820 -208.131 0.000 0.7888 0.5980 1 1376 1454 -28.031 0.000 0.8826 0.7489 1 1381 1430 -14.015 0.000 0.9202 0.7422 1 1394 1407 -3.994 0.000 0.7790 0.6414 1 1407 1417 -2.016 0.000 0.7121 0.5721 1 1407 1448 -14.016 0.000 0.8216 0.7396 1 1407 1453 -15.995 0.000 0.8308 0.7457 1 1407 1484 -28.031 0.000 0.7890 0.6549 1 1407 1487 -30.011 0.000 0.7819 0.7188 1 1407 1702 -130.027 0.000 0.7169 0.5292 1 1407 1736 -144.042 0.000 0.7852 0.6142 1 1407 2026 -406.190 0.000 0.7018 0.4922 1 1412 1753 -151.209 0.000 0.9412 0.6889 1 1412 1782 -168.226 0.000 0.9327 0.6889 1 1412 1797 -182.203 0.000 0.9354 0.6889 1 1412 1814 -194.241 0.000 0.9423 0.7236 1 1412 1821 -196.214 0.000 0.9033 0.6792 1 1412 1844 -220.217 0.000 0.9417 0.6889 1 1412 1861 -230.204 0.000 0.9364 0.6889 1 1412 1863 -234.234 0.000 0.9274 0.6889 1 1412 1871 -242.236 0.000 0.8839 0.6889 1 1412 1874 -244.154 0.000 0.8752 0.6259 1 1412 1875 -244.220 0.000 0.9180 0.6757 1 1412 1878 -248.249 0.000 0.9361 0.6889 1 1412 1885 -256.219 0.000 0.9240 0.6764 1 1412 1897 -268.217 0.000 0.9277 0.6889 1 1412 1904 -272.257 0.000 0.9271 0.6889 1 1412 1912 -282.235 0.000 0.9348 0.6889 1 1412 1915 -286.265 0.000 0.9233 0.6889 1 1412 1926 -296.253 0.000 0.9060 0.6845 1 1412 1948 -310.265 0.000 0.9422 0.6889 1 1417 1453 -13.979 0.000 0.7114 0.6152 1 1424 1506 -28.030 0.000 0.8790 0.7601 1 1424 1616 -88.052 0.000 0.8513 0.6345 1 1430 1477 -18.010 0.000 0.9092 0.7116 1 1430 1742 -140.084 0.000 0.7686 0.5418 1 1430 1776 -158.094 0.000 0.8133 0.6028 1 1430 1790 -172.110 0.000 0.7544 0.5524 1 1430 1796 -176.104 0.000 0.7712 0.5562 1 1430 1806 -184.092 0.000 0.7056 0.4803 1 1430 1819 -190.084 0.000 0.8997 0.6760 1 1430 1820 -190.121 0.000 0.7869 0.5850 1 1430 1833 -202.101 0.000 0.7039 0.4865 1 1448 1484 -14.015 0.000 0.8994 0.8281 1 1448 1487 -15.995 0.000 0.8097 0.6555 1 1448 1736 -130.026 0.000 0.7969 0.6602 1 1453 1487 -14.016 0.000 0.7532 0.5657 1 1477 1776 -140.084 0.000 0.7758 0.5564 1 1477 1796 -158.094 0.000 0.7551 0.5591 1 1477 1819 -172.074 0.000 0.8870 0.7067 1 1477 1820 -172.111 0.000 0.7781 0.6013 1 1506 1616 -60.022 0.000 0.7909 0.6345 1 1525 1559 -14.016 0.000 0.7185 0.5521 1 1559 1586 -14.015 0.000 0.7017 0.5248 1 1601 1631 -14.016 0.000 0.7100 0.6408 1 1609 1640 -15.995 0.000 0.8114 0.6573 1 1630 1632 -0.993 0.000 0.7082 0.4875 1 1634 1668 -14.018 0.000 0.8409 0.7216 1 1679 1716 -14.016 0.000 0.8132 0.6862 1 1702 1736 -14.015 0.000 0.7251 0.5098 1 1714 1751 -18.011 0.000 0.8097 0.5851 1 1723 1839 -76.027 0.000 0.7446 0.5885 1 1723 1861 -90.048 0.000 0.7133 0.4451 1 1723 1871 -102.080 0.000 0.7462 0.4793 1 1723 1875 -104.064 0.000 0.7281 0.4783 1 1723 1897 -128.061 0.000 0.7398 0.4783 1 1723 1915 -146.109 0.000 0.7198 0.4534 1 1742 1776 -18.010 0.000 0.9271 0.6976 1 1742 1781 -22.007 0.000 0.8115 0.6399 1 1742 1790 -32.026 0.000 0.9049 0.7198 1 1742 1796 -36.020 0.000 0.8802 0.6780 1 1742 1806 -44.008 0.000 0.8953 0.6577 1 1742 1819 -50.000 0.000 0.8333 0.6425 1 1742 1820 -50.037 0.000 0.9114 0.6636 1 1742 1833 -62.017 0.000 0.8085 0.5767 1 1744 1981 307.235 0.000 0.7657 0.5164 1 1751 1776 -14.015 0.000 0.7885 0.5467 1 1751 1781 -18.012 0.000 0.7051 0.5467 1 1751 1796 -32.025 0.000 0.7765 0.6679 1 1751 1806 -40.013 0.000 0.7600 0.5467 1 1751 1811 -44.008 0.000 0.8422 0.6904 1 1751 1819 -46.005 0.000 0.7633 0.5467 1 1751 1820 -46.042 0.000 0.7978 0.5467 1 1753 1782 -17.017 0.000 0.9885 0.8689 1 1753 1795 -28.978 0.000 0.9872 0.8534 1 1753 1797 -30.994 0.000 0.9834 0.9005 1 1753 1813 -42.993 0.000 0.9813 0.7644 1 1753 1814 -43.032 0.000 0.9913 0.8849 1 1753 1821 -45.005 0.000 0.9481 0.7253 1 1753 1831 -54.995 0.000 0.9885 0.8997 1 1753 1835 -59.020 0.000 0.9138 0.6566 1 1753 1836 -60.023 0.000 0.8277 0.5371 1 1753 1844 -69.008 0.000 0.9960 0.9275 1 1753 1861 -78.995 0.000 0.9885 0.8926 1 1753 1863 -83.025 0.000 0.9794 0.8583 1 1753 1865 -86.041 0.000 0.9011 0.6761 1 1753 1871 -91.027 0.000 0.9336 0.7532 1 1753 1874 -92.945 0.000 0.9294 0.7482 1 1753 1875 -93.011 0.000 0.9710 0.7650 1 1753 1878 -97.040 0.000 0.9925 0.9195 1 1753 1885 -105.010 0.000 0.9729 0.7399 1 1753 1887 -107.025 0.000 0.9845 0.8734 1 1753 1888 -109.040 0.000 0.9737 0.7833 1 1753 1890 -112.058 0.000 0.8685 0.6140 1 1753 1897 -117.008 0.000 0.9885 0.8368 1 1753 1904 -121.048 0.000 0.9847 0.8564 1 1753 1912 -131.026 0.000 0.9877 0.8868 1 1753 1915 -135.056 0.000 0.9749 0.8429 1 1753 1924 -139.093 0.000 0.8578 0.5152 1 1753 1926 -145.044 0.000 0.9463 0.6845 1 1753 1948 -159.056 0.000 0.9926 0.8891 1 1753 2049 -288.098 0.000 0.7516 0.5924 1 1760 1782 -14.052 0.000 0.9331 0.6813 1 1760 1813 -40.028 0.000 0.9231 0.6813 1 1760 1814 -40.067 0.000 0.9167 0.6813 1 1760 1821 -42.040 0.000 0.9120 0.6813 1 1760 1844 -66.043 0.000 0.9190 0.6813 1 1760 1863 -80.060 0.000 0.9118 0.6813 1 1760 1865 -83.076 0.000 0.8749 0.6813 1 1760 1875 -90.046 0.000 0.9060 0.6660 1 1760 1878 -94.075 0.000 0.9216 0.6813 1 1760 1897 -114.043 0.000 0.9138 0.6813 1 1760 1904 -118.083 0.000 0.9103 0.6813 1 1760 1915 -132.091 0.000 0.9194 0.6813 1 1760 1948 -156.091 0.000 0.9288 0.6813 1 1776 1781 -3.997 0.000 0.8022 0.6225 1 1776 1790 -14.016 0.000 0.9120 0.6736 1 1776 1796 -18.010 0.000 0.9434 0.8183 1 1776 1806 -25.998 0.000 0.9426 0.7561 1 1776 1811 -29.993 0.000 0.7867 0.5818 1 1776 1819 -31.990 0.000 0.8806 0.7263 1 1776 1820 -32.027 0.000 0.9513 0.7358 1 1776 1833 -44.007 0.000 0.8709 0.7551 1 1781 1790 -10.019 0.000 0.8073 0.6672 1 1781 1796 -14.013 0.000 0.7788 0.6270 1 1781 1806 -22.001 0.000 0.7448 0.6225 1 1781 1819 -27.993 0.000 0.8572 0.6225 1 1781 1820 -28.030 0.000 0.8437 0.7023 1 1781 1833 -40.010 0.000 0.7171 0.5767 1 1782 1795 -11.961 0.000 0.9757 0.7882 1 1782 1797 -13.977 0.000 0.9759 0.8107 1 1782 1813 -25.976 0.000 0.9780 0.7958 1 1782 1814 -26.015 0.000 0.9838 0.8731 1 1782 1821 -27.988 0.000 0.9537 0.7880 1 1782 1831 -37.978 0.000 0.9735 0.8155 1 1782 1835 -42.003 0.000 0.9102 0.7350 1 1782 1836 -43.006 0.000 0.8361 0.6557 1 1782 1844 -51.991 0.000 0.9867 0.8731 1 1782 1861 -61.978 0.000 0.9736 0.8155 1 1782 1863 -66.008 0.000 0.9678 0.8283 1 1782 1865 -69.024 0.000 0.8999 0.7799 1 1782 1871 -74.010 0.000 0.9391 0.7532 1 1782 1874 -75.928 0.000 0.9216 0.6968 1 1782 1875 -75.994 0.000 0.9656 0.7628 1 1782 1878 -80.023 0.000 0.9849 0.8731 1 1782 1885 -87.993 0.000 0.9582 0.7139 1 1782 1887 -90.008 0.000 0.9731 0.8107 1 1782 1888 -92.023 0.000 0.9631 0.7659 1 1782 1890 -95.041 0.000 0.8746 0.7094 1 1782 1897 -99.991 0.000 0.9800 0.8102 1 1782 1904 -104.031 0.000 0.9751 0.8180 1 1782 1912 -114.009 0.000 0.9723 0.8155 1 1782 1915 -118.039 0.000 0.9701 0.8731 1 1782 1924 -122.076 0.000 0.8621 0.5152 1 1782 1926 -128.027 0.000 0.9438 0.6845 1 1782 1948 -142.039 0.000 0.9818 0.8283 1 1782 2112 -561.342 0.000 0.8709 0.6201 1 1782 2130 -771.539 0.000 0.8992 0.6201 1 1782 2141 -823.569 0.000 0.8863 0.6063 1 1783 1875 -74.997 0.000 0.7606 0.5549 1 1783 1897 -98.994 0.000 0.7578 0.5549 1 1790 1796 -3.994 0.000 0.8578 0.6505 1 1790 1806 -11.982 0.000 0.8880 0.6269 1 1790 1819 -17.974 0.000 0.8097 0.6425 1 1790 1820 -18.011 0.000 0.9013 0.6687 1 1790 1833 -29.991 0.000 0.7937 0.5767 1 1795 1797 -2.016 0.000 0.9842 0.8497 1 1795 1813 -14.015 0.000 0.9893 0.8012 1 1795 1814 -14.054 0.000 0.9881 0.8499 1 1795 1821 -16.027 0.000 0.9399 0.6903 1 1795 1831 -26.017 0.000 0.9952 0.8916 1 1795 1835 -30.042 0.000 0.9308 0.7432 1 1795 1836 -31.045 0.000 0.8417 0.6055 1 1795 1844 -40.030 0.000 0.9914 0.8880 1 1795 1861 -50.017 0.000 0.9941 0.8916 1 1795 1863 -54.047 0.000 0.9925 0.9145 1 1795 1865 -57.063 0.000 0.9193 0.7923 1 1795 1874 -63.967 0.000 0.9207 0.7240 1 1795 1875 -64.033 0.000 0.9675 0.7382 1 1795 1878 -68.062 0.000 0.9889 0.8829 1 1795 1885 -76.032 0.000 0.9730 0.7248 1 1795 1887 -78.047 0.000 0.9922 0.8880 1 1795 1888 -80.062 0.000 0.9875 0.8620 1 1795 1890 -83.080 0.000 0.8740 0.6337 1 1795 1897 -88.030 0.000 0.9824 0.7816 1 1795 1904 -92.070 0.000 0.9742 0.7718 1 1795 1912 -102.048 0.000 0.9914 0.8781 1 1795 1915 -106.078 0.000 0.9742 0.8417 1 1795 1948 -130.078 0.000 0.9881 0.8645 1 1795 2049 -259.120 0.000 0.7542 0.6730 1 1795 2107 -507.334 0.000 0.9570 0.7618 1 1795 2112 -549.381 0.000 0.8701 0.6345 1 1796 1806 -7.988 0.000 0.9346 0.7781 1 1796 1811 -11.983 0.000 0.8303 0.6928 1 1796 1819 -13.980 0.000 0.8488 0.7182 1 1796 1820 -14.017 0.000 0.9396 0.7911 1 1796 1833 -25.997 0.000 0.9414 0.7850 1 1797 1813 -11.999 0.000 0.9803 0.7704 1 1797 1814 -12.038 0.000 0.9872 0.8651 1 1797 1821 -14.011 0.000 0.9487 0.7606 1 1797 1831 -24.001 0.000 0.9808 0.8194 1 1797 1835 -28.026 0.000 0.9307 0.8102 1 1797 1836 -29.029 0.000 0.8589 0.7417 1 1797 1844 -38.014 0.000 0.9892 0.8924 1 1797 1861 -48.001 0.000 0.9797 0.8252 1 1797 1863 -52.031 0.000 0.9805 0.8637 1 1797 1865 -55.047 0.000 0.9143 0.8126 1 1797 1871 -60.033 0.000 0.9147 0.6708 1 1797 1874 -61.951 0.000 0.9161 0.6641 1 1797 1875 -62.017 0.000 0.9627 0.7305 1 1797 1878 -66.046 0.000 0.9863 0.8866 1 1797 1885 -74.016 0.000 0.9636 0.7139 1 1797 1887 -76.031 0.000 0.9842 0.8949 1 1797 1888 -78.046 0.000 0.9775 0.8430 1 1797 1890 -81.064 0.000 0.8965 0.7645 1 1797 1897 -86.014 0.000 0.9777 0.7820 1 1797 1904 -90.054 0.000 0.9710 0.7750 1 1797 1912 -100.032 0.000 0.9777 0.8194 1 1797 1915 -104.062 0.000 0.9750 0.8904 1 1797 1948 -128.062 0.000 0.9796 0.8382 1 1797 2112 -547.365 0.000 0.8653 0.6356 1 1797 2130 -757.562 0.000 0.8872 0.6264 1 1797 2145 -833.593 0.000 0.8921 0.5975 1 1806 1811 -3.995 0.000 0.8289 0.6510 1 1806 1819 -5.992 0.000 0.8183 0.6860 1 1806 1820 -6.029 0.000 0.9301 0.6911 1 1806 1833 -18.009 0.000 0.8595 0.6883 1 1811 1820 -2.034 0.000 0.8142 0.6173 1 1813 1814 -0.039 0.000 0.9863 0.8266 1 1813 1821 -2.012 0.000 0.9455 0.7419 1 1813 1831 -12.002 0.000 0.9872 0.7898 1 1813 1835 -16.027 0.000 0.9310 0.7564 1 1813 1836 -17.030 0.000 0.8424 0.6055 1 1813 1844 -26.015 0.000 0.9855 0.7925 1 1813 1861 -36.002 0.000 0.9860 0.7644 1 1813 1863 -40.032 0.000 0.9862 0.7925 1 1813 1865 -43.048 0.000 0.9218 0.7910 1 1813 1871 -48.034 0.000 0.9154 0.6973 1 1813 1874 -49.952 0.000 0.9110 0.6773 1 1813 1875 -50.018 0.000 0.9669 0.7693 1 1813 1878 -54.047 0.000 0.9876 0.8179 1 1813 1885 -62.017 0.000 0.9667 0.7248 1 1813 1887 -64.032 0.000 0.9874 0.7925 1 1813 1888 -66.047 0.000 0.9824 0.7925 1 1813 1890 -69.065 0.000 0.8819 0.6877 1 1813 1897 -74.015 0.000 0.9807 0.8098 1 1813 1904 -78.055 0.000 0.9735 0.8112 1 1813 1912 -88.033 0.000 0.9858 0.7898 1 1813 1915 -92.063 0.000 0.9754 0.8179 1 1813 1926 -102.051 0.000 0.9353 0.6845 1 1813 1948 -116.063 0.000 0.9892 0.8179 1 1813 2049 -245.105 0.000 0.7466 0.5924 1 1813 2130 -745.563 0.000 0.8969 0.5864 1 1814 1821 -1.973 0.000 0.9547 0.7880 1 1814 1831 -11.963 0.000 0.9849 0.8444 1 1814 1835 -15.988 0.000 0.9316 0.7624 1 1814 1836 -16.991 0.000 0.8549 0.6557 1 1814 1844 -25.976 0.000 0.9964 0.9142 1 1814 1861 -35.963 0.000 0.9837 0.8467 1 1814 1863 -39.993 0.000 0.9835 0.8737 1 1814 1865 -43.009 0.000 0.9172 0.8111 1 1814 1871 -47.995 0.000 0.9261 0.7532 1 1814 1874 -49.913 0.000 0.9305 0.7482 1 1814 1875 -49.979 0.000 0.9721 0.7947 1 1814 1878 -54.008 0.000 0.9954 0.9142 1 1814 1885 -61.978 0.000 0.9690 0.7399 1 1814 1887 -63.993 0.000 0.9882 0.8905 1 1814 1888 -66.008 0.000 0.9801 0.8458 1 1814 1890 -69.026 0.000 0.9046 0.7635 1 1814 1897 -73.976 0.000 0.9881 0.8530 1 1814 1904 -78.016 0.000 0.9827 0.8521 1 1814 1912 -87.994 0.000 0.9833 0.8444 1 1814 1915 -92.024 0.000 0.9829 0.9132 1 1814 1924 -96.061 0.000 0.8515 0.5152 1 1814 1926 -102.012 0.000 0.9345 0.6845 1 1814 1948 -116.024 0.000 0.9892 0.8737 1 1814 2049 -245.066 0.000 0.7507 0.5924 1 1814 2130 -745.524 0.000 0.8940 0.6282 1 1814 2156 -873.586 0.000 0.8942 0.5871 1 1815 1899 598.430 0.000 0.7479 0.4624 1 1819 1820 -0.037 0.000 0.8923 0.7662 1 1819 1833 -12.017 0.000 0.7707 0.6016 1 1820 1833 -11.980 0.000 0.8840 0.7545 1 1821 1831 -9.990 0.000 0.9320 0.6792 1 1821 1835 -14.015 0.000 0.9232 0.7606 1 1821 1836 -15.018 0.000 0.8749 0.7417 1 1821 1844 -24.003 0.000 0.9538 0.7880 1 1821 1861 -33.990 0.000 0.9323 0.6792 1 1821 1863 -38.020 0.000 0.9457 0.7662 1 1821 1865 -41.036 0.000 0.9172 0.7308 1 1821 1871 -46.022 0.000 0.9098 0.7253 1 1821 1874 -47.940 0.000 0.8971 0.6968 1 1821 1875 -48.006 0.000 0.9358 0.7296 1 1821 1878 -52.035 0.000 0.9577 0.7880 1 1821 1885 -60.005 0.000 0.9195 0.6764 1 1821 1887 -62.020 0.000 0.9468 0.7606 1 1821 1888 -64.035 0.000 0.9463 0.7146 1 1821 1890 -67.053 0.000 0.9023 0.7606 1 1821 1897 -72.003 0.000 0.9455 0.7694 1 1821 1899 -892.735 0.000 0.7985 0.4668 1 1821 1904 -76.043 0.000 0.9432 0.7824 1 1821 1912 -86.021 0.000 0.9309 0.6792 1 1821 1915 -90.051 0.000 0.9646 0.8122 1 1821 1924 -94.088 0.000 0.8364 0.5152 1 1821 1926 -100.039 0.000 0.9132 0.6792 1 1821 1948 -114.051 0.000 0.9506 0.7419 1 1821 2130 -743.551 0.000 0.8782 0.5857 1 1821 2141 -795.581 0.000 0.8763 0.5857 1 1821 2144 -809.601 0.000 0.8887 0.5857 1 1821 2145 -819.582 0.000 0.8729 0.6100 1 1821 2152 -843.583 0.000 0.8762 0.5857 1 1821 2153 -845.596 0.000 0.8816 0.5857 1 1821 2154 -847.611 0.000 0.8819 0.5857 1 1821 2156 -871.613 0.000 0.8857 0.6100 1 1830 1856 -23.999 0.000 0.8234 0.6530 1 1830 1858 -23.999 0.000 0.7764 0.5683 1 1830 1934 -100.028 0.000 0.8155 0.6728 1 1831 1835 -4.025 0.000 0.9173 0.6374 1 1831 1844 -14.013 0.000 0.9902 0.8997 1 1831 1861 -24.000 0.000 0.9980 0.9502 1 1831 1863 -28.030 0.000 0.9903 0.9129 1 1831 1865 -31.046 0.000 0.9042 0.6761 1 1831 1871 -36.032 0.000 0.9089 0.6973 1 1831 1874 -37.950 0.000 0.9158 0.6793 1 1831 1875 -38.016 0.000 0.9641 0.7518 1 1831 1878 -42.045 0.000 0.9860 0.8988 1 1831 1885 -50.015 0.000 0.9735 0.7248 1 1831 1887 -52.030 0.000 0.9898 0.8712 1 1831 1888 -54.045 0.000 0.9824 0.8023 1 1831 1890 -57.063 0.000 0.8572 0.5923 1 1831 1897 -62.013 0.000 0.9823 0.7936 1 1831 1904 -66.053 0.000 0.9739 0.7997 1 1831 1912 -76.031 0.000 0.9943 0.9319 1 1831 1915 -80.061 0.000 0.9654 0.8104 1 1831 1926 -90.049 0.000 0.9283 0.6845 1 1831 1948 -104.061 0.000 0.9858 0.8891 1 1831 2049 -233.103 0.000 0.7519 0.6405 1 1831 2107 -481.317 0.000 0.9570 0.7618 1 1831 2108 -495.333 0.000 0.8777 0.6270 1 1831 2132 -757.563 0.000 0.8943 0.5885 1 1831 2141 -785.591 0.000 0.8818 0.5829 1 1835 1836 -1.003 0.000 0.9332 0.7833 1 1835 1844 -9.988 0.000 0.9271 0.7624 1 1835 1861 -19.975 0.000 0.9182 0.6501 1 1835 1863 -24.005 0.000 0.9565 0.8185 1 1835 1865 -27.021 0.000 0.9863 0.8626 1 1835 1871 -32.007 0.000 0.8438 0.5956 1 1835 1874 -33.925 0.000 0.8525 0.6231 1 1835 1875 -33.991 0.000 0.9132 0.7624 1 1835 1878 -38.020 0.000 0.9361 0.7624 1 1835 1885 -45.990 0.000 0.8973 0.6374 1 1835 1887 -48.005 0.000 0.9492 0.8377 1 1835 1888 -50.020 0.000 0.9600 0.8185 1 1835 1890 -53.038 0.000 0.9148 0.7645 1 1835 1897 -57.988 0.000 0.9222 0.7624 1 1835 1904 -62.028 0.000 0.9109 0.7624 1 1835 1912 -72.006 0.000 0.9157 0.6374 1 1835 1915 -76.036 0.000 0.9638 0.8377 1 1835 1924 -80.073 0.000 0.7856 0.5181 1 1835 1948 -100.036 0.000 0.9243 0.7432 1 1835 2112 -519.339 0.000 0.8294 0.6107 1 1835 2130 -729.536 0.000 0.8517 0.6107 1 1836 1844 -8.985 0.000 0.8476 0.7068 1 1836 1863 -23.002 0.000 0.8738 0.6916 1 1836 1865 -26.018 0.000 0.9310 0.7084 1 1836 1871 -31.004 0.000 0.7848 0.5371 1 1836 1874 -32.922 0.000 0.7904 0.5371 1 1836 1875 -32.988 0.000 0.8355 0.6557 1 1836 1878 -37.017 0.000 0.8590 0.6557 1 1836 1887 -47.002 0.000 0.8665 0.7417 1 1836 1888 -49.017 0.000 0.8812 0.6916 1 1836 1890 -52.035 0.000 0.8993 0.7417 1 1836 1897 -56.985 0.000 0.8403 0.6557 1 1836 1904 -61.025 0.000 0.8325 0.6557 1 1836 1915 -75.033 0.000 0.9020 0.7417 1 1836 1948 -99.033 0.000 0.8385 0.6055 1 1836 2156 -856.595 0.000 0.8142 0.6092 1 1839 1869 -24.004 0.000 0.7165 0.5870 1 1840 2148 -41.055 0.000 0.7524 0.5131 1 1844 1861 -9.987 0.000 0.9899 0.8992 1 1844 1863 -14.017 0.000 0.9852 0.9127 1 1844 1865 -17.033 0.000 0.9120 0.8111 1 1844 1871 -22.019 0.000 0.9306 0.7532 1 1844 1874 -23.937 0.000 0.9358 0.7482 1 1844 1875 -24.003 0.000 0.9745 0.7935 1 1844 1878 -28.032 0.000 0.9976 0.9554 1 1844 1885 -36.002 0.000 0.9741 0.7399 1 1844 1887 -38.017 0.000 0.9907 0.9220 1 1844 1888 -40.032 0.000 0.9809 0.8458 1 1844 1890 -43.050 0.000 0.8891 0.7094 1 1844 1897 -48.000 0.000 0.9918 0.8530 1 1844 1904 -52.040 0.000 0.9869 0.8521 1 1844 1912 -62.018 0.000 0.9890 0.8868 1 1844 1915 -66.048 0.000 0.9824 0.9122 1 1844 1924 -70.085 0.000 0.8541 0.5152 1 1844 1926 -76.036 0.000 0.9402 0.6845 1 1844 1948 -90.048 0.000 0.9930 0.9209 1 1844 2049 -219.090 0.000 0.7492 0.5924 1 1844 2112 -509.351 0.000 0.8669 0.6597 1 1844 2130 -719.548 0.000 0.8915 0.6657 1 1856 1858 0.000 0.000 0.8216 0.5670 1 1856 1934 -76.029 0.000 0.8641 0.7588 1 1858 1934 -76.029 0.000 0.7294 0.5180 1 1861 1863 -4.030 0.000 0.9888 0.8923 1 1861 1865 -7.046 0.000 0.9036 0.6572 1 1861 1871 -12.032 0.000 0.9181 0.7101 1 1861 1874 -13.950 0.000 0.9198 0.6924 1 1861 1875 -14.016 0.000 0.9682 0.7795 1 1861 1878 -18.045 0.000 0.9857 0.8777 1 1861 1885 -26.015 0.000 0.9780 0.7804 1 1861 1887 -28.030 0.000 0.9924 0.9079 1 1861 1888 -30.045 0.000 0.9816 0.7996 1 1861 1897 -38.013 0.000 0.9825 0.7756 1 1861 1904 -42.053 0.000 0.9730 0.7623 1 1861 1912 -52.031 0.000 0.9972 0.9352 1 1861 1915 -56.061 0.000 0.9643 0.7741 1 1861 1926 -66.049 0.000 0.9298 0.6845 1 1861 1948 -80.061 0.000 0.9863 0.8891 1 1861 2049 -209.103 0.000 0.7501 0.6609 1 1861 2107 -457.317 0.000 0.9547 0.7618 1 1861 2108 -471.333 0.000 0.8739 0.6168 1 1861 2112 -499.364 0.000 0.8607 0.6251 1 1861 2145 -785.592 0.000 0.8823 0.5906 1 1861 2152 -809.593 0.000 0.8853 0.5862 1 1863 1865 -3.016 0.000 0.9493 0.8862 1 1863 1871 -8.002 0.000 0.8997 0.6973 1 1863 1874 -9.920 0.000 0.9056 0.6773 1 1863 1875 -9.986 0.000 0.9640 0.7814 1 1863 1878 -14.015 0.000 0.9863 0.9233 1 1863 1885 -21.985 0.000 0.9647 0.7399 1 1863 1887 -24.000 0.000 0.9954 0.9478 1 1863 1888 -26.015 0.000 0.9960 0.8947 1 1863 1890 -29.033 0.000 0.8912 0.6888 1 1863 1897 -33.983 0.000 0.9785 0.8098 1 1863 1904 -38.023 0.000 0.9681 0.8112 1 1863 1912 -48.001 0.000 0.9889 0.9120 1 1863 1915 -52.031 0.000 0.9831 0.9253 1 1863 1926 -62.019 0.000 0.9186 0.6845 1 1863 1948 -76.031 0.000 0.9829 0.9127 1 1863 2049 -205.073 0.000 0.7443 0.5924 1 1863 2107 -453.287 0.000 0.9478 0.7618 1 1863 2112 -495.334 0.000 0.8748 0.7013 1 1863 2130 -705.531 0.000 0.8881 0.6668 1 1863 2140 -755.544 0.000 0.8905 0.6307 1 1863 2141 -757.561 0.000 0.8946 0.6315 1 1863 2145 -781.562 0.000 0.8924 0.6221 1 1863 2146 -783.575 0.000 0.8939 0.6254 1 1863 2152 -805.563 0.000 0.8875 0.5950 1 1863 2153 -807.576 0.000 0.8943 0.6221 1 1863 2154 -809.591 0.000 0.8961 0.6221 1 1863 2156 -833.593 0.000 0.8936 0.6221 1 1865 1874 -6.904 0.000 0.8314 0.6297 1 1865 1875 -6.970 0.000 0.9031 0.7299 1 1865 1878 -10.999 0.000 0.9238 0.8111 1 1865 1885 -18.969 0.000 0.8819 0.6572 1 1865 1887 -20.984 0.000 0.9411 0.8865 1 1865 1888 -22.999 0.000 0.9539 0.8546 1 1865 1890 -26.017 0.000 0.9068 0.6841 1 1865 1897 -30.967 0.000 0.9132 0.7947 1 1865 1904 -35.007 0.000 0.8964 0.7682 1 1865 1912 -44.985 0.000 0.9035 0.6761 1 1865 1915 -49.015 0.000 0.9560 0.8755 1 1865 1948 -73.015 0.000 0.9164 0.8111 1 1865 2130 -702.515 0.000 0.8547 0.6544 1 1871 1874 -1.918 0.000 0.9213 0.7446 1 1871 1875 -1.984 0.000 0.9366 0.7590 1 1871 1878 -6.013 0.000 0.9290 0.7532 1 1871 1885 -13.983 0.000 0.9251 0.7169 1 1871 1887 -15.998 0.000 0.9200 0.7660 1 1871 1890 -21.031 0.000 0.8740 0.7145 1 1871 1897 -25.981 0.000 0.9351 0.7925 1 1871 1904 -30.021 0.000 0.9268 0.7532 1 1871 1912 -39.999 0.000 0.9258 0.7925 1 1871 1915 -44.029 0.000 0.9167 0.7532 1 1871 1924 -48.066 0.000 0.8703 0.5706 1 1871 1926 -54.017 0.000 0.9091 0.6845 1 1871 1948 -68.029 0.000 0.9269 0.6973 1 1874 1875 -0.066 0.000 0.9594 0.8360 1 1874 1878 -4.095 0.000 0.9346 0.7482 1 1874 1885 -12.065 0.000 0.9164 0.7251 1 1874 1887 -14.080 0.000 0.9236 0.7633 1 1874 1888 -16.095 0.000 0.9021 0.6736 1 1874 1890 -19.113 0.000 0.8589 0.6680 1 1874 1897 -24.063 0.000 0.9345 0.7960 1 1874 1904 -28.103 0.000 0.9611 0.8275 1 1874 1912 -38.081 0.000 0.9243 0.7251 1 1874 1915 -42.111 0.000 0.9186 0.7482 1 1874 1924 -46.148 0.000 0.8298 0.5706 1 1874 1926 -52.099 0.000 0.8824 0.6259 1 1874 1948 -66.111 0.000 0.9212 0.6773 1 1875 1878 -4.029 0.000 0.9742 0.8069 1 1875 1885 -11.999 0.000 0.9602 0.7804 1 1875 1887 -14.014 0.000 0.9732 0.8159 1 1875 1888 -16.029 0.000 0.9609 0.7382 1 1875 1890 -19.047 0.000 0.8910 0.7472 1 1875 1897 -23.997 0.000 0.9732 0.8526 1 1875 1899 -844.729 0.000 0.8084 0.4896 1 1875 1904 -28.037 0.000 0.9827 0.8563 1 1875 1912 -38.015 0.000 0.9713 0.8087 1 1875 1915 -42.045 0.000 0.9637 0.7935 1 1875 1924 -46.082 0.000 0.8575 0.5706 1 1875 1926 -52.033 0.000 0.9194 0.6757 1 1875 1948 -66.045 0.000 0.9709 0.7693 1 1875 2049 -195.087 0.000 0.7297 0.5924 1 1875 2107 -443.301 0.000 0.9375 0.6363 1 1875 2130 -695.545 0.000 0.8850 0.5576 1 1875 2143 -757.569 0.000 0.8942 0.5670 1 1875 2145 -771.576 0.000 0.8836 0.5670 1 1875 2148 -782.570 0.000 0.8702 0.5670 1 1875 2149 -783.581 0.000 0.8842 0.5670 1 1875 2152 -795.577 0.000 0.8904 0.5670 1 1875 2153 -797.590 0.000 0.8875 0.5670 1 1875 2158 -847.607 0.000 0.8837 0.5576 1 1878 1885 -7.970 0.000 0.9697 0.7399 1 1878 1887 -9.985 0.000 0.9912 0.9287 1 1878 1888 -12.000 0.000 0.9830 0.8458 1 1878 1890 -15.018 0.000 0.8977 0.7094 1 1878 1897 -19.968 0.000 0.9910 0.8567 1 1878 1904 -24.008 0.000 0.9857 0.8521 1 1878 1912 -33.986 0.000 0.9851 0.8777 1 1878 1915 -38.016 0.000 0.9865 0.9122 1 1878 1924 -42.053 0.000 0.8499 0.5152 1 1878 1926 -48.004 0.000 0.9368 0.6845 1 1878 1948 -62.016 0.000 0.9913 0.9132 1 1878 2049 -191.058 0.000 0.7463 0.6405 1 1878 2130 -691.516 0.000 0.8915 0.6468 1 1878 2132 -715.518 0.000 0.8867 0.5759 1 1878 2141 -743.546 0.000 0.8866 0.6116 1 1878 2144 -757.566 0.000 0.8961 0.6065 1 1878 2150 -781.567 0.000 0.8841 0.6116 1 1878 2152 -791.548 0.000 0.8889 0.6065 1 1885 1887 -2.015 0.000 0.9737 0.7821 1 1885 1888 -4.030 0.000 0.9598 0.7248 1 1885 1897 -11.998 0.000 0.9641 0.7653 1 1885 1904 -16.038 0.000 0.9562 0.7248 1 1885 1912 -26.016 0.000 0.9795 0.7804 1 1885 1915 -30.046 0.000 0.9527 0.7399 1 1885 1924 -34.083 0.000 0.8448 0.5378 1 1885 1926 -40.034 0.000 0.9212 0.6764 1 1885 1948 -54.046 0.000 0.9731 0.7399 1 1885 2049 -183.088 0.000 0.7432 0.5924 1 1887 1888 -2.015 0.000 0.9918 0.8834 1 1887 1890 -5.033 0.000 0.8910 0.7645 1 1887 1897 -9.983 0.000 0.9859 0.8350 1 1887 1904 -14.023 0.000 0.9750 0.8127 1 1887 1912 -24.001 0.000 0.9928 0.9079 1 1887 1915 -28.031 0.000 0.9824 0.9181 1 1887 1924 -32.068 0.000 0.8342 0.5090 1 1887 1948 -52.031 0.000 0.9850 0.8645 1 1887 2049 -181.073 0.000 0.7472 0.5924 1 1887 2112 -471.334 0.000 0.8661 0.6487 1 1887 2130 -681.531 0.000 0.8824 0.6264 1 1887 2141 -733.561 0.000 0.8878 0.5925 1 1887 2145 -757.562 0.000 0.8892 0.6157 1 1887 2146 -759.575 0.000 0.8854 0.5964 1 1887 2152 -781.563 0.000 0.8873 0.5988 1 1887 2153 -783.576 0.000 0.8902 0.6156 1 1887 2154 -785.591 0.000 0.8880 0.5931 1 1888 1890 -3.018 0.000 0.8970 0.6888 1 1888 1897 -7.968 0.000 0.9737 0.7816 1 1888 1904 -12.008 0.000 0.9653 0.7832 1 1888 1912 -21.986 0.000 0.9789 0.7857 1 1888 1915 -26.016 0.000 0.9837 0.8759 1 1888 1926 -36.004 0.000 0.9167 0.6292 1 1888 1948 -50.016 0.000 0.9795 0.8458 1 1888 2049 -179.058 0.000 0.7390 0.5924 1 1888 2107 -427.272 0.000 0.9435 0.6986 1 1888 2112 -469.319 0.000 0.8665 0.6412 1 1888 2130 -679.516 0.000 0.8859 0.6249 1 1890 1897 -4.950 0.000 0.8997 0.7984 1 1890 1904 -8.990 0.000 0.8922 0.7635 1 1890 1912 -18.968 0.000 0.8569 0.5923 1 1890 1915 -22.998 0.000 0.9406 0.8185 1 1890 1924 -27.035 0.000 0.7934 0.5152 1 1890 1948 -46.998 0.000 0.8744 0.6337 1 1890 2130 -676.498 0.000 0.8289 0.5859 1 1890 2140 -726.511 0.000 0.8280 0.5784 1 1890 2141 -728.528 0.000 0.8313 0.6325 1 1890 2144 -742.548 0.000 0.8415 0.5859 1 1890 2146 -754.542 0.000 0.8411 0.5784 1 1890 2153 -778.543 0.000 0.8415 0.6325 1 1890 2154 -780.558 0.000 0.8403 0.5859 1 1890 2156 -804.560 0.000 0.8354 0.5859 1 1897 1899 -820.732 0.000 0.7988 0.5427 1 1897 1904 -4.040 0.000 0.9805 0.8557 1 1897 1912 -14.018 0.000 0.9835 0.8039 1 1897 1915 -18.048 0.000 0.9741 0.8530 1 1897 1924 -22.085 0.000 0.8490 0.5706 1 1897 1926 -28.036 0.000 0.9284 0.6845 1 1897 1948 -42.048 0.000 0.9827 0.8098 1 1897 2049 -171.090 0.000 0.7460 0.5924 1 1897 2112 -461.351 0.000 0.8594 0.5573 1 1897 2130 -671.548 0.000 0.8852 0.5647 1 1897 2143 -733.572 0.000 0.8878 0.5342 1 1897 2148 -758.573 0.000 0.8606 0.5342 1 1897 2149 -759.584 0.000 0.8659 0.5342 1 1897 2152 -771.580 0.000 0.8866 0.5342 1 1897 2153 -773.593 0.000 0.8797 0.5342 1 1897 2156 -799.610 0.000 0.8846 0.5273 1 1898 1899 -0.994 0.000 0.7862 0.5948 1 1898 1927 -58.040 0.000 0.9326 0.7784 1 1899 1919 -40.014 0.000 0.7939 0.5943 1 1899 1927 -57.046 0.000 0.7920 0.6271 1 1899 2143 87.160 0.000 0.8785 0.4896 1 1899 2145 73.153 0.000 0.8655 0.4831 1 1899 2148 62.159 0.000 0.8657 0.4896 1 1899 2149 61.148 0.000 0.8780 0.4896 1 1899 2152 49.152 0.000 0.8731 0.5107 1 1899 2153 47.139 0.000 0.8772 0.4896 1 1899 2156 21.122 0.000 0.8775 0.5138 1 1904 1912 -9.978 0.000 0.9746 0.7997 1 1904 1915 -14.008 0.000 0.9714 0.8521 1 1904 1924 -18.045 0.000 0.8421 0.5152 1 1904 1926 -23.996 0.000 0.9339 0.6845 1 1904 1948 -38.008 0.000 0.9814 0.8112 1 1904 2049 -167.050 0.000 0.7328 0.5924 1 1904 2112 -457.311 0.000 0.8297 0.5198 1 1904 2130 -667.508 0.000 0.8661 0.5572 1 1907 2026 -130.064 0.000 0.7008 0.4946 1 1909 2072 1440.411 0.000 0.8775 0.7293 1 1909 2073 1439.410 0.000 0.7882 0.6755 1 1912 1915 -4.030 0.000 0.9653 0.8104 1 1912 1924 -8.067 0.000 0.8382 0.5378 1 1912 1926 -14.018 0.000 0.9294 0.6845 1 1912 1948 -28.030 0.000 0.9860 0.8869 1 1912 2049 -157.072 0.000 0.7487 0.5924 1 1912 2107 -405.286 0.000 0.9498 0.7568 1 1912 2112 -447.333 0.000 0.8524 0.5934 1 1912 2113 -457.315 0.000 0.8486 0.6021 1 1912 2152 -757.562 0.000 0.8815 0.5853 1 1915 1924 -4.037 0.000 0.8392 0.5152 1 1915 1926 -9.988 0.000 0.9281 0.6845 1 1915 1948 -24.000 0.000 0.9818 0.8805 1 1915 2049 -153.042 0.000 0.7256 0.5924 1 1915 2112 -443.303 0.000 0.8489 0.6346 1 1915 2130 -653.500 0.000 0.8888 0.6833 1 1915 2141 -705.530 0.000 0.8866 0.6527 1 1915 2143 -715.524 0.000 0.8917 0.6357 1 1915 2144 -719.550 0.000 0.8964 0.6527 1 1915 2145 -729.531 0.000 0.8813 0.6554 1 1915 2153 -755.545 0.000 0.8926 0.6554 1 1915 2154 -757.560 0.000 0.8937 0.6527 1 1915 2156 -781.562 0.000 0.8921 0.6527 1 1919 1920 -1.006 0.000 0.7850 0.5826 1 1919 1927 -17.032 0.000 0.7712 0.5651 1 1920 1927 -16.026 0.000 0.7729 0.5528 1 1924 2141 -701.493 0.000 0.8397 0.4774 1 1924 2143 -711.487 0.000 0.8728 0.5110 1 1924 2145 -725.494 0.000 0.8490 0.5110 1 1924 2152 -749.495 0.000 0.8670 0.5110 1 1924 2153 -751.508 0.000 0.8545 0.5110 1 1926 1948 -14.012 0.000 0.9496 0.6845 1 1948 2049 -129.042 0.000 0.7491 0.5924 1 1948 2112 -419.303 0.000 0.8647 0.6542 1 1948 2130 -629.500 0.000 0.8917 0.6542 1 1948 2145 -705.531 0.000 0.8803 0.6153 1 2049 2109 -276.246 0.000 0.8262 0.6211 1 2049 2113 -300.243 0.000 0.7631 0.5832 1 2072 2073 -1.001 0.000 0.8649 0.6805 1 2072 2074 -1.997 0.000 0.7616 0.6246 1 2073 2074 -0.996 0.000 0.8067 0.6867 1 2108 2109 -14.016 0.000 0.9650 0.7069 1 2108 2112 -28.031 0.000 0.9654 0.7459 1 2108 2145 -314.259 0.000 0.9196 0.6689 1 2109 2112 -14.015 0.000 0.9631 0.7305 1 2109 2113 -23.997 0.000 0.9227 0.5832 1 2109 2130 -224.212 0.000 0.9308 0.6427 1 2112 2130 -210.197 0.000 0.9453 0.7503 1 2112 2136 -248.224 0.000 0.8982 0.5777 1 2112 2140 -260.210 0.000 0.9263 0.6626 1 2112 2141 -262.227 0.000 0.9371 0.6626 1 2112 2143 -272.221 0.000 0.9171 0.5730 1 2112 2144 -276.247 0.000 0.9176 0.5937 1 2112 2145 -286.228 0.000 0.9371 0.7036 1 2112 2146 -288.241 0.000 0.9151 0.6293 1 2112 2152 -310.229 0.000 0.9360 0.7233 1 2112 2153 -312.242 0.000 0.9098 0.5937 1 2112 2154 -314.257 0.000 0.9096 0.5479 1 2112 2155 -336.240 0.000 0.9044 0.5730 1 2112 2156 -338.259 0.000 0.9084 0.5479 1 2112 2158 -362.259 0.000 0.9115 0.5730 1 2113 2145 -276.246 0.000 0.9019 0.5851 1 2113 2152 -300.247 0.000 0.9059 0.5851 1 2130 2132 -24.002 0.000 0.9657 0.6692 1 2130 2136 -38.027 0.000 0.9709 0.7196 1 2130 2140 -50.013 0.000 0.9666 0.7124 1 2130 2141 -52.030 0.000 0.9801 0.7749 1 2130 2143 -62.024 0.000 0.9700 0.6869 1 2130 2144 -66.050 0.000 0.9800 0.7354 1 2130 2145 -76.031 0.000 0.9766 0.7749 1 2130 2146 -78.044 0.000 0.9619 0.6728 1 2130 2150 -90.051 0.000 0.9638 0.6869 1 2130 2152 -100.032 0.000 0.9793 0.7679 1 2130 2153 -102.045 0.000 0.9660 0.7354 1 2130 2154 -104.060 0.000 0.9640 0.6939 1 2130 2156 -128.062 0.000 0.9698 0.6939 1 2130 2158 -152.062 0.000 0.9653 0.6869 1 2132 2133 -1.003 0.000 0.9594 0.7510 1 2132 2136 -14.025 0.000 0.9568 0.6661 1 2132 2140 -26.011 0.000 0.9623 0.6113 1 2132 2141 -28.028 0.000 0.9783 0.7482 1 2132 2144 -42.048 0.000 0.9739 0.7327 1 2132 2145 -52.029 0.000 0.9786 0.6998 1 2132 2146 -54.042 0.000 0.9621 0.6536 1 2132 2150 -66.049 0.000 0.9510 0.6757 1 2132 2152 -76.030 0.000 0.9758 0.6568 1 2132 2153 -78.043 0.000 0.9580 0.6426 1 2133 2140 -25.008 0.000 0.9772 0.6526 1 2133 2141 -27.025 0.000 0.9805 0.7548 1 2133 2143 -37.019 0.000 0.9744 0.6865 1 2133 2145 -51.026 0.000 0.9759 0.7092 1 2133 2146 -53.039 0.000 0.9812 0.7121 1 2136 2140 -11.986 0.000 0.9490 0.6357 1 2136 2141 -14.003 0.000 0.9616 0.7196 1 2136 2143 -23.997 0.000 0.9695 0.6947 1 2136 2144 -28.023 0.000 0.9743 0.7196 1 2136 2145 -38.004 0.000 0.9588 0.7196 1 2136 2146 -40.017 0.000 0.9508 0.6357 1 2136 2150 -52.024 0.000 0.9599 0.6947 1 2136 2152 -62.005 0.000 0.9686 0.7196 1 2136 2153 -64.018 0.000 0.9594 0.7196 1 2136 2154 -66.033 0.000 0.9577 0.6947 1 2136 2155 -88.016 0.000 0.9544 0.6853 1 2136 2156 -90.035 0.000 0.9673 0.6947 1 2136 2158 -114.035 0.000 0.9616 0.6947 1 2139 2145 -28.031 0.000 0.9571 0.6954 1 2140 2141 -2.017 0.000 0.9899 0.8138 1 2140 2143 -12.011 0.000 0.9595 0.6459 1 2140 2144 -16.037 0.000 0.9748 0.7051 1 2140 2145 -26.018 0.000 0.9841 0.7802 1 2140 2146 -28.031 0.000 0.9855 0.7810 1 2140 2150 -40.038 0.000 0.9514 0.6464 1 2140 2152 -50.019 0.000 0.9739 0.7474 1 2140 2153 -52.032 0.000 0.9818 0.7602 1 2140 2154 -54.047 0.000 0.9748 0.7363 1 2140 2155 -76.030 0.000 0.9573 0.6677 1 2140 2156 -78.049 0.000 0.9656 0.6667 1 2141 2143 -9.994 0.000 0.9747 0.7566 1 2141 2144 -14.020 0.000 0.9841 0.7978 1 2141 2145 -24.001 0.000 0.9924 0.8511 1 2141 2146 -26.014 0.000 0.9918 0.8750 1 2141 2149 -36.006 0.000 0.9431 0.7057 1 2141 2150 -38.021 0.000 0.9608 0.7381 1 2141 2152 -48.002 0.000 0.9836 0.7824 1 2141 2153 -50.015 0.000 0.9878 0.8448 1 2141 2154 -52.030 0.000 0.9959 0.8998 1 2141 2155 -74.013 0.000 0.9606 0.6677 1 2141 2156 -76.032 0.000 0.9869 0.8301 1 2141 2158 -100.032 0.000 0.9677 0.7016 1 2143 2145 -14.007 0.000 0.9737 0.7590 1 2143 2146 -16.020 0.000 0.9677 0.7036 1 2143 2147 -24.004 0.000 0.9629 0.7207 1 2143 2148 -25.001 0.000 0.9526 0.7190 1 2143 2149 -26.012 0.000 0.9608 0.7190 1 2143 2152 -38.008 0.000 0.9774 0.7316 1 2143 2153 -40.021 0.000 0.9791 0.7667 1 2143 2154 -42.036 0.000 0.9769 0.7566 1 2143 2155 -64.019 0.000 0.9652 0.6853 1 2143 2156 -66.038 0.000 0.9806 0.7566 1 2143 2158 -90.038 0.000 0.9733 0.7016 1 2144 2145 -9.981 0.000 0.9795 0.7679 1 2144 2146 -11.994 0.000 0.9806 0.7630 1 2144 2150 -24.001 0.000 0.9783 0.7381 1 2144 2152 -33.982 0.000 0.9722 0.6991 1 2144 2153 -35.995 0.000 0.9840 0.7716 1 2144 2154 -38.010 0.000 0.9823 0.7766 1 2144 2156 -62.012 0.000 0.9853 0.7842 1 2145 2146 -2.013 0.000 0.9865 0.8662 1 2145 2147 -9.997 0.000 0.9525 0.7034 1 2145 2148 -10.994 0.000 0.9398 0.6830 1 2145 2149 -12.005 0.000 0.9443 0.6830 1 2145 2152 -24.001 0.000 0.9923 0.8810 1 2145 2153 -26.014 0.000 0.9906 0.8743 1 2145 2154 -28.029 0.000 0.9905 0.8454 1 2145 2155 -50.012 0.000 0.9669 0.7332 1 2145 2156 -52.031 0.000 0.9863 0.8369 1 2145 2158 -76.031 0.000 0.9823 0.7749 1 2146 2152 -21.988 0.000 0.9721 0.7583 1 2146 2153 -24.001 0.000 0.9886 0.8205 1 2146 2154 -26.016 0.000 0.9919 0.8538 1 2146 2155 -47.999 0.000 0.9652 0.6965 1 2146 2156 -50.018 0.000 0.9836 0.8246 1 2146 2158 -74.018 0.000 0.9717 0.7366 1 2147 2152 -14.004 0.000 0.9601 0.7059 1 2147 2153 -16.017 0.000 0.9609 0.7146 1 2148 2149 -1.011 0.000 0.9471 0.7383 1 2148 2152 -13.007 0.000 0.9461 0.6893 1 2148 2153 -15.020 0.000 0.9533 0.7042 1 2149 2152 -11.996 0.000 0.9514 0.6849 1 2149 2153 -14.009 0.000 0.9592 0.7042 1 2150 2153 -11.994 0.000 0.9663 0.7185 1 2150 2154 -14.009 0.000 0.9646 0.7185 1 2150 2156 -38.011 0.000 0.9698 0.7185 1 2152 2153 -2.013 0.000 0.9832 0.8459 1 2152 2154 -4.028 0.000 0.9763 0.7570 1 2152 2155 -26.011 0.000 0.9671 0.7332 1 2152 2156 -28.030 0.000 0.9876 0.8081 1 2152 2158 -52.030 0.000 0.9822 0.7700 1 2153 2154 -2.015 0.000 0.9910 0.8046 1 2153 2155 -23.998 0.000 0.9655 0.6774 1 2153 2156 -26.017 0.000 0.9870 0.8083 1 2153 2158 -50.017 0.000 0.9771 0.7366 1 2154 2155 -21.983 0.000 0.9684 0.6965 1 2154 2156 -24.002 0.000 0.9903 0.8388 1 2154 2158 -48.002 0.000 0.9849 0.7864 1 2155 2156 -2.019 0.000 0.9668 0.6965 1 2155 2158 -26.019 0.000 0.9727 0.7332 1 2156 2158 -24.000 0.000 0.9866 0.7852 1 nf_output/summaryresult.tsv0000644000000000000000000000016214572074170015277 0ustar rootrootFilename Vendor Model MS1s MS2s Prod4_s_erythr_EE_YMG_1week.mzML Thermo Fisher Scientific Q Exactive HF 2920 4793 nf_output/library_intermediate/0000755000000000000000000000000014572074576016016 5ustar rootrootnf_output/library_intermediate/merged_results.tsv0000644000000000000000000002637414572074576021614 0ustar rootroot#Scan# SpectrumFile Annotation OrigAnnotation Protein dbIndex numMods matchOrientation startMass Charge MQScore p-value isDecoy StrictEnvelopeScore UnstrictEvelopeScore CompoundName Organism FileScanUniqueID FDR LibraryName mzErrorPPM LibMetaData Smiles Inchi LibSearchSharedPeaks Abundance ParentMassDiff SpecMZ ExactMass LibrarySpectrumID 227 specs_ms.mgf *..* :698 1144 -1 0 252.109 1 0.979457 0 0 560869000.0 1982.01 2'-deoxyadenosine CollisionEnergy:102040 M+H BERKELEY-LAB temp/specs_ms.mgf227 -1 BERKELEY-LAB.mgf 0.0 6 0 0.0 252.109 0 CCMSLIB00010103132 647 specs_ms.mgf *..* :4445 5427 -1 0 339.29 1 0.977828 0 0 3002450.0 1987.02 Spectral Match to Monoelaidin from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf647 -1 GNPS-NIST14-MATCHES.mgf 2.9682 11 0 0.00100708 339.289 0 CCMSLIB00003139914 1795 specs_ms.mgf *..* :2483 2100 -1 0 732.553 1 0.976271 0 0 127845000.0 11964.7 Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1795 -1 GNPS-NIST14-MATCHES.mgf 0.0 8 0 0.0 732.553 0 CCMSLIB00003136587 1863 specs_ms.mgf *..* :8175 958 -1 0 786.597 1 0.972342 0 0 1662550.0 53975.5 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1863 -1 GNPS-NIST14-MATCHES.mgf 3.8021 6 0 0.00299072 786.6 0 CCMSLIB00003135444 246 specs_ms.mgf *..* :4371 2613 -1 0 256.263 1 0.971838 0 0 2967350.0 1992.1 Spectral Match to Palmitamide from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf246 -1 GNPS-NIST14-MATCHES.mgf 0.0 10 0 0.0 256.263 0 CCMSLIB00003137100 1831 specs_ms.mgf *..* :1742 5663 -1 0 758.567 1 0.971015 0 0 1093110.0 54983.6 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1831 -1 GNPS-NIST14-MATCHES.mgf 3.9426 6 0 0.00299072 758.57 0 CCMSLIB00003140150 1813 specs_ms.mgf *..* :2572 3351 -1 0 746.574 1 0.970896 0 0 2883830.0 6944.59 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1813 -1 GNPS-NIST14-MATCHES.mgf 8.01186 7 0 0.00598145 746.568 0 CCMSLIB00003137838 1844 specs_ms.mgf *..* :2501 85 -1 0 772.586 1 0.967694 0 0 12134500.0 42902.5 Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1844 -1 GNPS-NIST14-MATCHES.mgf 3.87105 7 0 0.00299072 772.583 0 CCMSLIB00003134571 1814 specs_ms.mgf *..* :2431 285 -1 0 746.588 1 0.963442 0 0 1918220.0 17901.9 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1814 -1 GNPS-NIST14-MATCHES.mgf 25.4249 6 0 0.0189819 746.607 0 CCMSLIB00003134771 1797 specs_ms.mgf *..* :2493 1621 -1 0 734.568 1 0.963007 0 0 50631400.0 30840.2 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1797 -1 GNPS-NIST14-MATCHES.mgf 1.32944 7 0 0.000976562 734.569 0 CCMSLIB00003136108 1887 specs_ms.mgf *..* :2461 3720 -1 0 810.6 1 0.959301 0 0 16863600.0 42883.3 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1887 -1 GNPS-NIST14-MATCHES.mgf 0.0 10 0 0.0 810.6 0 CCMSLIB00003138207 1313 specs_ms.mgf *..* :3607 4039 -1 0 522.36 1 0.949017 0 0 1708930.0 2000.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1313 -1 GNPS-NIST14-MATCHES.mgf 9.58129 7 0 0.00500488 522.355 0 CCMSLIB00003138526 1861 specs_ms.mgf *..* :2601 4465 -1 0 782.568 1 0.948579 0 0 10148400.0 32982.2 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 M+Na GNPS-NIST14-MATCHES temp/specs_ms.mgf1861 -1 GNPS-NIST14-MATCHES.mgf 2.57378 9 0 0.00201416 782.57 0 CCMSLIB00003138952 194 specs_ms.mgf *..* :4012 3262 -1 0 245.129 1 0.930114 0 0 486541.0 2936.84 Spectral Match to Phe-Pro from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf194 -1 GNPS-NIST14-MATCHES.mgf 0.0 6 0 0.0 245.129 0 CCMSLIB00003137749 1192 specs_ms.mgf *..* :4613 3668 -1 0 482.321 1 0.929561 0 0 389907.0 1987.37 Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1192 -1 GNPS-NIST14-MATCHES.mgf 6.20069 8 0 0.00299072 482.324 0 CCMSLIB00003138155 389 specs_ms.mgf *..* :4719 5011 -1 0 284.3 1 0.925303 0 0 6162870.0 2804.86 Spectral Match to Octadecanamide from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf389 -1 GNPS-NIST14-MATCHES.mgf 17.4969 7 0 0.00497437 284.295 0 CCMSLIB00003139498 243 specs_ms.mgf *..* :3908 2039 -1 0 255.232 1 0.915859 0 0 677884.0 1828.78 Spectral Match to cis-9-Hexadecenoic acid from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf243 -1 GNPS-NIST14-MATCHES.mgf 0.0 9 0 0.0 255.232 0 CCMSLIB00003136526 786 specs_ms.mgf *..* :406 130 -1 0 371.1 1 0.908153 0 0 2493310.0 12763.2 CAMPTOTHECIN M+Na LEAFBOT temp/specs_ms.mgf786 -1 LEAFBOT.mgf 2.71377 6 0 0.00100708 371.101 0 CCMSLIB00011427902 1820 specs_ms.mgf *..* :2623 2623 -1 0 748.484 1 0.907132 0 0 1094960.0 2982.25 Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl- [M+H]+ MASSBANK temp/specs_ms.mgf1820 -1 MASSBANK.mgf 1.30472 6 0 0.000976562 748.485 0 CCMSLIB00000207364 1888 specs_ms.mgf *..* :15777 15777 -1 0 812.617 1 0.898718 0 0 2278380.0 10947.9 PC(18:0/20:3); [M+H]+ C46H87N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1888 -1 PNNL-LIPIDS-POSITIVE.mgf 2.47861 6 0 0.00201416 812.615 0 CCMSLIB00010085793 1319 specs_ms.mgf *..* :3997 4588 -1 0 524.367 1 0.896324 0 0 2611660.0 6722.38 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1319 -1 GNPS-NIST14-MATCHES.mgf 7.56586 8 0 0.00396729 524.371 0 CCMSLIB00003139075 1835 specs_ms.mgf *..* :15155 15155 -1 0 762.601 1 0.889384 0 0 1543940.0 1998.16 PC(16:0/18:0); [M+H]+ C42H85N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1835 -1 PNNL-LIPIDS-POSITIVE.mgf 7.92352 7 0 0.00604248 762.595 0 CCMSLIB00010084506 1912 specs_ms.mgf *..* :23159 23159 -1 0 834.601 1 0.884351 0 0 6147950.0 46888.8 PC(18:0/22:6); [M+H]+ C48H85N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1912 -1 PNNL-LIPIDS-POSITIVE.mgf 0.0 7 0 0.0 834.601 0 CCMSLIB00010094563 1796 specs_ms.mgf *..* :2680 2680 -1 0 734.469 1 0.88187 0 0 78573300.0 6895.62 (-)-Erythromycin - 40.0 eV M+H BIRMINGHAM-UHPLC-MS-POS temp/specs_ms.mgf1796 -1 BIRMINGHAM-UHPLC-MS-POS.mgf 1.32962 7 0 0.000976562 734.468 0 CCMSLIB00006117162 1878 specs_ms.mgf *..* :19573 19573 -1 0 800.617 1 0.879997 0 0 12164200.0 42940.9 PC(18:2/19:0); [M+H]+ C45H87N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1878 -1 PNNL-LIPIDS-POSITIVE.mgf 2.51576 6 0 0.00201416 800.615 0 CCMSLIB00010090977 1875 specs_ms.mgf *..* :5825 5825 -1 0 796.586 1 0.878044 0 0 6292180.0 23930.0 PC(17:0/20:4); [M+H]+ C45H83N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1875 -1 PNNL-LIPIDS-POSITIVE.mgf 0.0 6 0 0.0 796.586 0 CCMSLIB00010064819 355 specs_ms.mgf *..* :2044 2536 -1 0 277.216 1 0.866895 0 0 156922.0 1782.05 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf355 -1 GNPS-NIST14-MATCHES.mgf 0.0 7 0 0.0 277.216 0 CCMSLIB00003137023 182 specs_ms.mgf *..* :11 11 -1 0 243.232 1 0.86015 0 0 6775.0 5591.72 pentadecanoic acid [M+H]+ GNPS-SCIEX-LIBRARY temp/specs_ms.mgf182 -1 GNPS-SCIEX-LIBRARY.mgf 0.0 6 0 0.0 243.232 0 CCMSLIB00006581635 43 specs_ms.mgf *..* :13533 25532 -1 0 211.144 1 0.852844 0 0 3560.0 10358.7 Massbank:PR311142 Cyclo(leucylprolyl) M+H MASSBANK temp/specs_ms.mgf43 -1 MASSBANK.mgf 9.46701 6 0 0.0019989 211.142 0 CCMSLIB00005739084 51 specs_ms.mgf *..* :679 1433 -1 0 214.09 1 0.852799 0 0 160118000.0 12967.9 MassbankEU:SM878901 N-Butylbenzenesulfonamide [M+H]+ MASSBANKEU temp/specs_ms.mgf51 -1 MASSBANKEU.mgf 0.0 7 0 0.0 214.09 0 CCMSLIB00000842040 1776 specs_ms.mgf *..* :1754 2802 -1 0 716.459 1 0.849976 0 0 6742860.0 9941.94 Spectral Match to Erythromycin from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf1776 -1 GNPS-NIST14-MATCHES.mgf 1.36304 13 0 0.000976562 716.458 0 CCMSLIB00003137289 1439 specs_ms.mgf *..* :2578 3297 -1 0 563.552 1 0.844297 0 0 5172120.0 1956.06 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 2M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1439 -1 GNPS-NIST14-MATCHES.mgf 1.73287 11 0 0.000976562 563.551 0 CCMSLIB00003137784 643 specs_ms.mgf *..* :10634 25 -1 0 338.341 1 0.828902 0 0 803472.0 1896.89 Spectral Match to 13-Docosenamide, (Z)- from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf643 -1 GNPS-NIST14-MATCHES.mgf 2.97652 6 0 0.00100708 338.342 0 CCMSLIB00003134511 284 specs_ms.mgf *..* :4218 5408 -1 0 265.252 1 0.815455 0 0 1406980.0 4790.69 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 M+H-NH3 GNPS-NIST14-MATCHES temp/specs_ms.mgf284 -1 GNPS-NIST14-MATCHES.mgf 0.0 8 0 0.0 265.252 0 CCMSLIB00003139895 25 specs_ms.mgf *..* :2453 2707 -1 0 205.195 1 0.812919 0 0 39716.9 3187.69 Spectral Match to cis-7,10,13,16-Docosatetraenoic acid from NIST14 205.2 GNPS-NIST14-MATCHES temp/specs_ms.mgf25 -1 GNPS-NIST14-MATCHES.mgf 0.0 6 0 0.0 205.195 0 CCMSLIB00003137194 376 specs_ms.mgf *..* :8245 31 -1 0 282.279 1 0.79133 0 0 606694.0 8380.0 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf376 -1 GNPS-NIST14-MATCHES.mgf 0.0 7 0 0.0 282.279 0 CCMSLIB00003134517 1357 specs_ms.mgf *..* :1948 4809 -1 0 536.165 1 0.763425 0 0 422790.0 12262.4 Contaminants septum vial Thermo C4000-53 and C4000-54 serie M+H GNPS-LIBRARY temp/specs_ms.mgf1357 -1 GNPS-LIBRARY.mgf 1.93522 6 0 0.0010376 536.166 0 CCMSLIB00005436264 17 specs_ms.mgf *..* :2446 7522 -1 0 203.179 1 0.757302 0 0 5870340.0 2444.21 1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol M-H2O+H GNPS-LIBRARY temp/specs_ms.mgf17 -1 GNPS-LIBRARY.mgf 0.0 6 0 0.0 203.179 0 CCMSLIB00005725033 1839 specs_ms.mgf *..* :17251 17251 -1 0 768.554 1 0.747798 0 0 929144.0 26119.1 PE(18:0/20:4); [M+H]+ C43H79N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1839 -1 PNNL-LIPIDS-POSITIVE.mgf 6.51208 9 0 0.00500488 768.549 0 CCMSLIB00010088655 1265 specs_ms.mgf *..* :3876 283 -1 0 510.356 1 0.726763 0 0 1629340.0 9721.71 Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1265 -1 GNPS-NIST14-MATCHES.mgf 0.0 9 0 0.0 510.356 0 CCMSLIB00003134769 364 specs_ms.mgf *..* :2297 6919 -1 0 279.233 1 0.724453 0 0 225900.0 2579.91 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] [M-2H2O+H]+ GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf364 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 3.60659 7 0 0.00100708 279.232 0 CCMSLIB00005722215 1830 specs_ms.mgf *..* :901 922 -1 0 756.553 1 0.709311 0 0 287491.0 1967.28 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 M+Na GNPS-NIST14-MATCHES temp/specs_ms.mgf1830 -1 GNPS-NIST14-MATCHES.mgf 0.0 7 0 0.0 756.553 0 CCMSLIB00003135408 nf_output/metadata/0000755000000000000000000000000014572074165013372 5ustar rootrootnf_output/metadata/merged_metadata.tsv0000644000000000000000000000000114572074165017222 0ustar rootroot nf_resume_cmd.sh0000644000000000000000000000117314572074155012732 0ustar rootrootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_parameters.yaml -w /data/nf_data/server/nf_work/0df811f274154242a7b349ac5e8d4b91 -with-report /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_report.html -with-timeline /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/0df811f274154242a7b349ac5e8d4b91 -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000156714572074155015101 0ustar rootrootcreate_time: 2024-03-06 06:07:21 PST-0800 description: Prod_4 fragment_tolerance: '0.02' input_libraries: LIBRARYLOCATION/LC/LIBRARY input_spectra: USERUPLOAD/CGeibel/Producer and Control sheets spotter/Prod4_s_erythr_EE_YMG_1week.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: '0.02' precursor_filter: 'yes' redu_metadata_integration: 'No' task: 0df811f274154242a7b349ac5e8d4b91 topology: classic topology_cliquemincosine: '0.7' topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: 'yes' workflow_version: SERVER:0.1.2;WORKFLOW:0.5.8 workflowname: classical_networking_workflow workflowdisplay.yaml0000644000000000000000000002610214572074155013713 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)" 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 `;}}]' - 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 Component `;}},]' - 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:OMETATASK-[task]:nf_output/networking/network.graphml - usi-mgf:mzdata:OMETATASK-[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:OMETATASK-[task]:nf_output/networking/network_singletons.graphml - usi-mgf:mzdata:OMETATASK-[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 - 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