flow_filelinking.yaml0000644000000000000000000001134014616260244013766 0ustar rootroot- parameter: input_spectra target: input_spectra/specs_ms.mgf - parameter: input_libraries target: input_libraries/MMV_POSITIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf - parameter: input_libraries target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf - parameter: input_libraries target: input_libraries/BMDMS-NP.mgf - parameter: input_libraries target: input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.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/DMIM-DRUG-METABOLITE-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/CMMC-REFRAME-POSITIVE-LIBRARY.mgf - parameter: input_libraries target: input_libraries/PHENOLICSDB.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/CMMC-LIBRARY.mgf - parameter: input_libraries target: input_libraries/ELIXDB-LICHEN-DATABASE.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/0000755000000000000000000000000014616260244012754 5ustar rootrootinput_libraries/HMDB.mgf0000777000000000000000000000000014616260244027002 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf0000777000000000000000000000000014616260244034376 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgfustar rootrootinput_libraries/MASSBANK.mgf0000777000000000000000000000000014616260244030154 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgfustar rootrootinput_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf0000777000000000000000000000000014616260244036544 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgfustar rootrootinput_libraries/MMV_NEGATIVE.mgf0000777000000000000000000000000014616260244031420 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgfustar rootrootinput_libraries/XANTHONES-DB.mgf0000777000000000000000000000000014616260244031242 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rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgfinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf0000777000000000000000000000000014616260244042727 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar rootrootinput_libraries/GNPS-MSMLS.mgf0000777000000000000000000000000014616260244030656 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgfustar rootrootinput_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf0000777000000000000000000000000014616260244035756 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-SCIEX-LIBRARY.mgf0000777000000000000000000000000014616260244033022 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgfustar rootrootinput_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf0000777000000000000000000000000014616260244035516 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/GNPS-EMBL-MCF.mgf0000777000000000000000000000000014616260244031334 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgfustar rootrootinput_libraries/BMDMS-NP.mgf0000777000000000000000000000000014616260244030110 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgfustar rootrootinput_libraries/GNPS-IOBA-NHC.mgf0000777000000000000000000000000014616260244031330 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgfustar rootrootinput_libraries/BILELIB19.mgf0000777000000000000000000000000014616260244030206 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgfustar rootrootinput_libraries/CASMI.mgf0000777000000000000000000000000014616260244027246 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgfustar rootrootinput_libraries/IQAMDB.mgf0000777000000000000000000000000014616260244027450 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgfustar rootroot././@LongLink0000644000000000000000000000015000000000000011576 Kustar rootroot/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgfinput_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf0000777000000000000000000000000014616260244042140 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar rootrootinput_libraries/MMV_POSITIVE.mgf0000777000000000000000000000000014616260244031520 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgfustar rootrootinput_libraries/NEO-MSMS.mgf0000777000000000000000000000000014616260244030152 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.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.mgf0000777000000000000000000000000014616260244043027 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar rootrootinput_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf0000777000000000000000000000000014616260244040210 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgfustar rootrootinput_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf0000777000000000000000000000000014616260244034456 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgfustar rootrootinput_libraries/GNPS-FAULKNERLEGACY.mgf0000777000000000000000000000000014616260244033260 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgfustar rootrootinput_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf0000777000000000000000000000000014616260244035602 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIST14-MATCHES.mgf0000777000000000000000000000000014616260244033100 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgfustar rootrootinput_libraries/PSU-MSMLS.mgf0000777000000000000000000000000014616260244030456 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgfustar rootrootinput_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf0000777000000000000000000000000014616260244035624 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgfustar rootrootinput_libraries/UM-NPDC.mgf0000777000000000000000000000000014616260244027664 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgfustar rootrootinput_libraries/PNNL-LIPIDS-POSITIVE.mgf0000777000000000000000000000000014616260244033540 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgfustar rootrootinput_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf0000777000000000000000000000000014616260244036056 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgfustar rootrootinput_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf0000777000000000000000000000000014616260244040144 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf0000777000000000000000000000000014616260244034262 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgfustar rootrootinput_libraries/CMMC-LIBRARY.mgf0000777000000000000000000000000014616260244031220 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-LIBRARY.mgfustar rootrootinput_libraries/LDB_NEGATIVE.mgf0000777000000000000000000000000014616260244031324 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgfustar rootrootinput_libraries/BERKELEY-LAB.mgf0000777000000000000000000000000014616260244031152 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgfustar rootrootinput_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf0000777000000000000000000000000014616260244037030 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgfustar rootrootinput_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf0000777000000000000000000000000014616260244034030 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgfustar rootrootinput_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf0000777000000000000000000000000014616260244036756 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgfustar rootrootinput_libraries/PNNL-LIPIDS-NEGATIVE.mgf0000777000000000000000000000000014616260244033440 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgfustar rootrootinput_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf0000777000000000000000000000000014616260244035550 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgfustar rootrootinput_libraries/PHENOLICSDB.mgf0000777000000000000000000000000014616260244031042 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgfustar rootrootinput_libraries/HCE-CELL-LYSATE-LIPIDS.mgf0000777000000000000000000000000014616260244033750 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgfustar rootrootinput_libraries/GNPS-COLLECTIONS-MISC.mgf0000777000000000000000000000000014616260244033706 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgfustar rootrootinput_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf0000777000000000000000000000000014616260244034202 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgfustar rootrootinput_libraries/GNPS-LIBRARY.mgf0000777000000000000000000000000014616260244031300 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgfustar rootrootinput_libraries/MONA.mgf0000777000000000000000000000000014616260244027042 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgfustar rootrootinput_libraries/MASSBANKEU.mgf0000777000000000000000000000000014616260244030640 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgfustar rootrootinput_libraries/SUMNER.mgf0000777000000000000000000000000014616260244027600 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgfustar rootrootinput_libraries/LDB_POSITIVE.mgf0000777000000000000000000000000014616260244031424 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgfustar rootrootinput_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf0000777000000000000000000000000014616260244034760 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgfustar rootrootinput_spectra/0000755000000000000000000000000014616260244012441 5ustar rootrootinput_spectra/specs_ms.mgf0000777000000000000000000000000014616260244030721 2/data/nf_data/useruploads/Xianghu/Corteva_dataset/specs_ms.mgfustar rootrootjob_dag.html0000644000000000000000000002245414616265161012046 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000224514616260244013445 0ustar rootrootOMETAFLOW_SERVER: http://ometaflow-launchserver:4000 OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library OMETAMASST_SERVER: http://ometamasst-web:5000/masst OMETATASK: 3232258d36124077b4dc3e017a8103d6 OMETAUSER: Xianghu create_time: 2024-05-06 15:57:12 PDT-0700 description: Test dataset fragment_tolerance: '0.5' input_libraries: /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/input_libraries input_spectra: /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/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: '0' min_peak_intensity: '0.0' networking_max_shift: '1999' networking_min_cosine: '0.5' networking_min_matched_peaks: '4' pm_tolerance: '2.0' precursor_filter: 'yes' publishdir: /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6 redu_metadata_integration: 'No' task: 3232258d36124077b4dc3e017a8103d6 topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: 'yes' workflow_version: SERVER:0.1.2;WORKFLOW:0.5.11 workflowname: classical_networking_workflow job_report.html0000644000000000000000001370145414616265160012635 0ustar rootroot [crazy_wescoff] Nextflow Workflow Report

Nextflow workflow report

[crazy_wescoff]

Workflow execution completed successfully!
Run times
06-May-2024 23:28:56 - 06-May-2024 23:38:58 (duration: 10m 2s)
  135 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/3232258d36124077b4dc3e017a8103d6/job_parameters.yaml -w /data/nf_data/server/nf_work/3232258d36124077b4dc3e017a8103d6 -with-report /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/3232258d36124077b4dc3e017a8103d6' -c /app/launchserver/nextflow.config
CPU-Hours
0.8
Launch directory
/data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6
Work directory
/data/nf_data/server/nf_work/3232258d36124077b4dc3e017a8103d6
Project directory
/app/workflows_user/classical_networking_workflow
Script name
nf_workflow.nf
Script ID
df94e3ea401b655e3a10e602295419f1
Workflow session
7e7fb57f-b138-4fee-80f3-dd4440871819
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.html0000644000000000000000000107342314616265161013124 0ustar rootroot

Processes execution timeline

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

metadata_filename/0000755000000000000000000000000014616260244013201 5ustar rootrootnextflow_stdout.log0000644000000000000000000040132114616265162013541 0ustar rootrootN E X T F L O W ~ version 21.10.0 Launching `/app/workflows_user/classical_networking_workflow/nf_workflow.nf` [crazy_wescoff] - revision: df94e3ea40 [- ] process > prepInputFiles - [- ] process > prepInputFiles - [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > prepInputFiles - [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > prepInputFiles - [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary - [- ] process > librarygetGNPSAnnotations - [- ] 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 > 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 - [- ] process > createFeatureTable - [- ] process > prepInputFiles - [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [- ] process > summaryLibrary [ 0%] 0 of 7 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile - [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (1) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [ab/2d3d50] process > summaryLibrary (17) [ 0%] 0 of 50 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (2) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [d2/035a23] process > summaryLibrary (35) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (4) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [c3/b0c7e2] process > summaryLibrary (45) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (5) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [6c/c04bc7] process > summaryLibrary (51) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (6) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [25/cba957] process > summaryLibrary (32) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (8) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [4d/b77f78] process > summaryLibrary (2) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (10) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [62/56fde4] process > summaryLibrary (41) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (12) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [65/72cb16] process > summaryLibrary (36) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (15) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [bd/62105f] process > summaryLibrary (49) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (17) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [2d/bd1a98] process > summaryLibrary (30) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [- ] process > createMetadataFile [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (23) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [0d/f640a8] process > summaryLibrary (58) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (26) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [8c/88b6ae] process > summaryLibrary (25) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (30) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [9f/d1df7b] process > summaryLibrary (37) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (33) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [2d/0469b9] process > summaryLibrary (14) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (36) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [3e/a811e8] process > summaryLibrary (50) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (41) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [2f/e27788] process > summaryLibrary (12) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (45) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [12/aa52ec] process > summaryLibrary (28) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (48) [- ] process > prepInputFiles [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [c5/c005aa] process > summaryLibrary (26) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (53) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [c8/b41086] process > summaryLibrary (40) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (57) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [14/5fbf55] process > summaryLibrary (23) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (61) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [90/1f4b37] process > summaryLibrary (10) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [5a/0ef398] process > summaryLibrary (52) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [5a/0ef398] process > summaryLibrary (52) [ 0%] 0 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [41/ae3e23] process > summaryLibrary (19) [ 1%] 1 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [c3/e9de32] process > summaryLibrary (29) [ 6%] 4 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [f5/e70bf4] process > summaryLibrary (54) [ 11%] 7 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [ 0%] 0 of 1 [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [4b/b0d225] process > summaryLibrary (4) [ 13%] 8 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [6c/c04bc7] process > summaryLibrary (51) [ 21%] 13 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [b5/a6c45c] process > summaryLibrary (31) [ 26%] 16 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [08/777f21] process > summaryLibrary (59) [ 33%] 20 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [a9/517078] process > summaryLibrary (5) [ 40%] 24 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [2d/bd1a98] process > summaryLibrary (30) [ 43%] 26 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [f3/150158] process > summaryLibrary (60) [ 48%] 29 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [2f/e27788] process > summaryLibrary (12) [ 50%] 30 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [ 0%] 0 of 1 [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [a7/b87574] process > summaryLibrary (20) [ 55%] 33 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (62) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [- ] process > filesummary - [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [96/7a3399] process > summaryLibrary (11) [ 58%] 35 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (63) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [- ] process > mscluster - [- ] process > librarySearchData - [- ] process > librarymergeResults - [14/5fbf55] process > summaryLibrary (23) [ 61%] 37 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [ab/e47468] process > summaryLibrary (53) [ 68%] 41 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [5a/0ef398] process > summaryLibrary (52) [ 76%] 46 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [76/b35a20] process > summaryLibrary (38) [ 80%] 48 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [e7/2d0621] process > summaryLibrary (47) [ 81%] 49 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [2f/a82380] process > summaryLibrary (44) [ 85%] 51 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [c8/b41086] process > summaryLibrary (40) [ 86%] 52 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [65/72cb16] process > summaryLibrary (36) [ 88%] 53 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [58/7b27a8] process > summaryLibrary (27) [ 90%] 54 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [33/8505a1] process > summaryLibrary (48) [ 91%] 55 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [1e/487d5e] process > summaryLibrary (39) [ 93%] 56 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [55/87b825] process > summaryLibrary (3) [ 95%] 57 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [25/fff64e] process > summaryLibrary (22) [ 96%] 58 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (64) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [ 0%] 0 of 1 [- ] process > librarySearchData - [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [- ] process > calculateGroupings - [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable - executor > local (65) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [- ] process > librarySearchData - [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [- ] process > networkingGNPSPrepParams - [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [- ] process > createFeatureTable [ 0%] 0 of 1 executor > local (67) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [- ] process > librarySearchData - [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (71) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [83/add32e] process > librarySearchData (31) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (72) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [18/6234db] process > librarySearchData (20) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (75) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [0a/f270d8] process > librarySearchData (59) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (80) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [48/1fb674] process > librarySearchData (29) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (85) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [18/817d71] process > librarySearchData (45) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (88) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [48/29341d] process > librarySearchData (60) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (91) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [b5/344353] process > librarySearchData (7) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (95) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [c8/f83dce] process > librarySearchData (33) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (105) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [31/95f8c2] process > librarySearchData (9) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (116) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [3a/92ea91] process > librarySearchData (8) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (126) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [1c/1e0cc3] process > librarySearchData (48) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (127) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [3a/eded47] process > librarySearchData (34) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1 [- ] process > calculatePairs - [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [3a/eded47] process > librarySearchData (34) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [ 0%] 0 of 1 [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [3a/eded47] process > librarySearchData (34) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [3a/eded47] process > librarySearchData (34) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [ 0%] 0 of 1 [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [3a/eded47] process > librarySearchData (34) [ 0%] 0 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [b9/97155b] process > librarySearchData (56) [ 1%] 1 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [83/add32e] process > librarySearchData (31) [ 3%] 2 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [01/d0919d] process > librarySearchData (1) [ 5%] 3 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [20/cb89ae] process > librarySearchData (46) [ 6%] 4 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [2d/b6338a] process > librarySearchData (54) [ 10%] 6 of 60 [- ] process > librarymergeResults - [75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60 [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [75/0d5fcf] process > librarySearchData (14) [ 18%] 11 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [84/c2b3a4] process > librarySearchData (12) [ 23%] 14 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [1a/d29a63] process > librarySearchData (13) [ 26%] 16 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [cc/b645d8] process > librarySearchData (40) [ 31%] 19 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [de/fe188e] process > librarySearchData (6) [ 33%] 20 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [2f/6d7fa7] process > librarySearchData (3) [ 38%] 23 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [a9/369578] process > librarySearchData (44) [ 41%] 25 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [3c/73ce3f] process > librarySearchData (43) [ 45%] 27 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [17/2e1740] process > librarySearchData (39) [ 46%] 28 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [8f/86e942] process > librarySearchData (26) [ 50%] 30 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1 [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1 executor > local (128) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [8f/86e942] process > librarySearchData (26) [ 50%] 30 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [- ] process > filterNetwork - [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [5b/2e0e8a] process > librarySearchData (37) [ 51%] 31 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [5b/2e0e8a] process > librarySearchData (37) [ 51%] 31 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [e9/960d56] process > librarySearchData (24) [ 53%] 32 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [67/0b8ef5] process > librarySearchData (18) [ 55%] 33 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [ce/5539d7] process > librarySearchData (41) [ 56%] 34 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [4f/cc0361] process > librarySearchData (32) [ 58%] 35 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [c8/f83dce] process > librarySearchData (33) [ 60%] 36 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [89/e8151f] process > librarySearchData (4) [ 61%] 37 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [01/1b6063] process > librarySearchData (38) [ 63%] 38 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [b5/3a3c0b] process > librarySearchData (27) [ 65%] 39 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [48/1fb674] process > librarySearchData (29) [ 70%] 42 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [ 0%] 0 of 1 [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (129) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [48/1fb674] process > librarySearchData (29) [ 70%] 42 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [- ] process > enrichNetworkEdges - [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [48/1fb674] process > librarySearchData (29) [ 70%] 42 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [ 0%] 0 of 1 [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [46/815211] process > librarySearchData (57) [ 71%] 43 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [ 0%] 0 of 1 [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [10/5ce9a5] process > librarySearchData (10) [ 75%] 45 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [ 0%] 0 of 1 [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [3a/eded47] process > librarySearchData (34) [ 76%] 46 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [ 0%] 0 of 1 [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [7f/7699b0] process > librarySearchData (53) [ 78%] 47 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [ 0%] 0 of 1 [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [7f/7699b0] process > librarySearchData (53) [ 78%] 47 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [0a/f270d8] process > librarySearchData (59) [ 80%] 48 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [60/fbb41f] process > librarySearchData (35) [ 81%] 49 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [7b/ff4c3f] process > librarySearchData (28) [ 83%] 50 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [06/bdfd69] process > librarySearchData (2) [ 85%] 51 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [91/1c3619] process > librarySearchData (15) [ 86%] 52 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [31/95f8c2] process > librarySearchData (9) [ 88%] 53 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [1c/1e0cc3] process > librarySearchData (48) [ 90%] 54 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [13/a04c10] process > librarySearchData (50) [ 91%] 55 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [f2/2344b8] process > librarySearchData (23) [ 93%] 56 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [c7/f415c3] process > librarySearchData (52) [ 95%] 57 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [a9/98a51c] process > librarySearchData (11) [ 96%] 58 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [60/8dea0d] process > librarySearchData (55) [ 98%] 59 of 60 [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔ [- ] process > librarymergeResults - [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (130) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔ [- ] process > librarymergeResults [ 0%] 0 of 1 [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (131) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔ [ef/34d6ae] process > librarymergeResults [ 0%] 0 of 1 [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations - [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (131) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔ [ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔ [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [- ] process > librarygetGNPSAnnotations [ 0%] 0 of 1 [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (132) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔ [ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔ [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [ab/27877f] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1 [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [- ] process > enrichClusterSummary - [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (133) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔ [ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔ [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [ea/0e9ced] process > enrichClusterSummary (1) [ 0%] 0 of 1 [- ] process > createNetworkGraphML - [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (134) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔ [ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔ [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [ea/0e9ced] process > enrichClusterSummary (1) [ 0%] 0 of 1 [- ] process > createNetworkGraphML [ 0%] 0 of 1 [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (134) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔ [ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔ [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [ea/0e9ced] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [c2/a5b666] process > createNetworkGraphML (1) [ 0%] 0 of 1 [- ] process > splitNetworkComponents - [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (135) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔ [ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔ [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [ea/0e9ced] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [c2/a5b666] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ [da/0dcdd1] process > splitNetworkComponents (1) [ 0%] 0 of 1 [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (135) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔ [ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔ [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [ea/0e9ced] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [c2/a5b666] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ [da/0dcdd1] process > splitNetworkComponents (1) [100%] 1 of 1 ✔ [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ executor > local (135) [81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔ [33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔ [55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔ [54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔ [ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔ [b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔ [ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔ [c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔ [57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔ [33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔ [56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔ [21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔ [72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔ [ea/0e9ced] process > enrichClusterSummary (1) [100%] 1 of 1 ✔ [c2/a5b666] process > createNetworkGraphML (1) [100%] 1 of 1 ✔ [da/0dcdd1] process > splitNetworkComponents (1) [100%] 1 of 1 ✔ [6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔ Completed at: 06-May-2024 23:39:02 Duration : 10m 4s CPU hours : 0.8 Succeeded : 135 nf_cmd.sh0000644000000000000000000000116314616260244011344 0ustar rootrootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_parameters.yaml -w /data/nf_data/server/nf_work/3232258d36124077b4dc3e017a8103d6 -with-report /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_dag.html -with-weblog http://localhost:4000/nf_weblog/3232258d36124077b4dc3e017a8103d6 -c /app/launchserver/nextflow.confignf_output/0000755000000000000000000000000014616265131011604 5ustar rootrootnf_output/temp_pairs/0000755000000000000000000000000014616264126013752 5ustar rootrootnf_output/temp_pairs/0.params_aligns.tsv0000644000000000000000000170713314616264126017502 0ustar rootrootCLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3 1 2 -9.985 0.000 0.5788 0.5906 1 1 7 -18.428 0.000 0.6393 0.5462 1 1 31 -37.980 0.000 0.6637 0.6487 1 1 35 -39.995 0.000 0.6744 0.6495 1 1 61 -63.995 0.000 0.5407 0.5163 1 1 71 -68.026 0.000 0.5633 0.5748 1 1 100 -84.021 0.000 0.6046 0.5860 1 1 102 -88.141 0.000 0.5119 0.3994 1 2 3 -0.036 0.000 0.7899 0.6645 1 2 15 -14.015 0.000 0.6178 0.6177 1 2 19 -15.019 0.000 0.5303 0.5512 1 2 23 -24.000 0.000 0.8287 0.7184 1 2 25 -26.015 0.000 0.5833 0.5356 1 2 27 -26.052 0.000 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1246 -40.990 0.000 0.5383 0.3933 1 1223 1225 -1.004 0.000 0.8080 0.6782 1 1223 1226 -2.016 0.000 0.6618 0.4480 1 1223 1231 -15.995 0.000 0.8494 0.7275 1 1223 1234 -18.011 0.000 0.6215 0.7279 1 1223 1235 -20.026 0.000 0.5175 0.4764 1 1223 1244 -34.006 0.000 0.6395 0.6314 1 1223 1245 -36.954 0.000 0.5629 0.4344 1 1223 1248 -41.027 0.000 0.6071 0.5906 1 1223 1251 -43.990 0.000 0.5517 0.5356 1 1223 1275 -220.110 0.000 0.5641 0.5074 1 1223 1276 -222.126 0.000 0.8280 0.6569 1 1223 1278 -225.135 0.000 0.6898 0.5356 1 1223 1284 -250.156 0.000 0.8689 0.6499 1 1224 1234 -17.078 0.000 0.5281 0.4290 1 1224 1235 -19.093 0.000 0.7245 0.5552 1 1224 1244 -33.073 0.000 0.5056 0.4216 1 1224 1245 -36.021 0.000 0.8704 0.7361 1 1224 1252 -53.048 0.000 0.5036 0.4665 1 1224 1275 -219.177 0.000 0.5129 0.4750 1 1224 1276 -221.193 0.000 0.5480 0.5620 1 1225 1231 -14.991 0.000 0.6823 0.4696 1 1225 1276 -221.122 0.000 0.6829 0.5020 1 1225 1278 -224.131 0.000 0.7636 0.5773 1 1225 1284 -249.152 0.000 0.7884 0.5333 1 1226 1229 -8.914 0.000 0.5158 0.2830 1 1226 1234 -15.995 0.000 0.8603 0.6931 1 1226 1235 -18.010 0.000 0.6619 0.5532 1 1226 1236 -18.899 0.000 0.5339 0.3325 1 1226 1244 -31.990 0.000 0.7856 0.6544 1 1226 1245 -34.938 0.000 0.5829 0.5358 1 1226 1248 -39.011 0.000 0.7767 0.6010 1 1226 1252 -51.965 0.000 0.9494 0.8580 1 1226 1257 -60.021 0.000 0.7378 0.4208 1 1227 1236 -15.995 0.000 0.5520 0.4631 1 1229 1230 -2.016 0.000 0.7509 0.5762 1 1229 1234 -7.081 0.000 0.5686 0.4225 1 1229 1236 -9.985 0.000 0.8055 0.6689 1 1229 1244 -23.076 0.000 0.5783 0.3615 1 1229 1248 -30.097 0.000 0.6970 0.4396 1 1229 1257 -51.107 0.000 0.5498 0.3941 1 1229 1271 -130.063 0.000 0.5876 0.3769 1 1229 1282 -234.161 0.000 0.5126 0.3690 1 1229 1285 -246.161 0.000 0.6047 0.5286 1 1230 1233 -5.005 0.000 0.5695 0.4342 1 1230 1236 -7.969 0.000 0.6005 0.4384 1 1230 1248 -28.081 0.000 0.6015 0.3591 1 1230 1271 -128.047 0.000 0.7123 0.5258 1 1230 1293 -742.406 0.000 0.5559 0.3278 1 1231 1234 -2.016 0.000 0.7234 0.5921 1 1231 1235 -4.031 0.000 0.6004 0.5797 1 1231 1244 -18.011 0.000 0.6395 0.7285 1 1231 1245 -20.959 0.000 0.6028 0.5591 1 1231 1275 -204.115 0.000 0.5163 0.5000 1 1231 1276 -206.131 0.000 0.7979 0.6105 1 1231 1278 -209.140 0.000 0.6374 0.5188 1 1231 1284 -234.161 0.000 0.7588 0.5598 1 1232 1241 -15.995 0.000 0.8107 0.5340 1 1232 1254 -39.012 0.000 0.5429 0.2987 1 1233 1236 -2.964 0.000 0.6001 0.4941 1 1233 1237 -4.163 0.000 0.5177 0.3511 1 1233 1271 -123.042 0.000 0.6793 0.4560 1 1234 1235 -2.015 0.000 0.7315 0.6026 1 1234 1236 -2.904 0.000 0.5541 0.4062 1 1234 1244 -15.995 0.000 0.9676 0.8844 1 1234 1245 -18.943 0.000 0.6869 0.6087 1 1234 1248 -23.016 0.000 0.8083 0.5825 1 1234 1251 -25.979 0.000 0.5153 0.5186 1 1234 1252 -35.970 0.000 0.9052 0.7551 1 1234 1257 -44.026 0.000 0.7106 0.4507 1 1234 1275 -202.099 0.000 0.5337 0.6549 1 1235 1244 -13.980 0.000 0.7338 0.6200 1 1235 1245 -16.928 0.000 0.7959 0.6983 1 1235 1248 -21.001 0.000 0.5251 0.3745 1 1235 1252 -33.955 0.000 0.7303 0.6281 1 1235 1276 -202.100 0.000 0.5881 0.6064 1 1236 1244 -13.091 0.000 0.5400 0.3315 1 1236 1245 -16.039 0.000 0.6393 0.5155 1 1236 1248 -20.112 0.000 0.6332 0.3943 1 1236 1252 -33.066 0.000 0.5103 0.3406 1 1236 1257 -41.122 0.000 0.5238 0.3476 1 1236 1271 -120.078 0.000 0.6381 0.4262 1 1236 1287 -238.373 0.000 0.5077 0.3979 1 1237 1252 -31.867 0.000 0.5238 0.3395 1 1238 1247 -18.101 0.000 0.7567 0.4006 1 1239 1246 -15.994 0.000 0.5930 0.4680 1 1239 1264 -74.924 0.000 0.6705 0.4115 1 1240 1250 -15.965 0.000 0.5101 0.6488 1 1240 1255 -30.930 0.000 0.5013 0.4083 1 1241 1254 -23.017 0.000 0.6278 0.4661 1 1244 1245 -2.948 0.000 0.6428 0.5368 1 1244 1248 -7.021 0.000 0.8089 0.5718 1 1244 1251 -9.984 0.000 0.5266 0.3887 1 1244 1252 -19.975 0.000 0.8254 0.6806 1 1244 1275 -186.104 0.000 0.5653 0.5518 1 1245 1248 -4.073 0.000 0.5142 0.2774 1 1245 1252 -17.027 0.000 0.6700 0.6354 1 1245 1275 -183.156 0.000 0.5993 0.5348 1 1245 1276 -185.172 0.000 0.6726 0.6895 1 1245 1284 -213.202 0.000 0.5102 0.4312 1 1247 1256 -18.101 0.000 0.9473 0.7803 1 1248 1252 -12.954 0.000 0.7607 0.5795 1 1248 1257 -21.010 0.000 0.7361 0.5158 1 1248 1275 -179.083 0.000 0.5608 0.3815 1 1255 1265 -46.108 0.000 0.6427 0.4759 1 1260 1266 -28.990 0.000 0.8051 0.5510 1 1261 1262 -0.073 0.000 0.8408 0.6019 1 1262 1267 -22.054 0.000 0.6370 0.3848 1 1263 1280 -136.125 0.000 0.5067 0.6914 1 1267 1292 -444.284 0.000 0.8591 0.6189 1 1273 1279 -53.974 0.000 0.6698 0.4372 1 1273 1281 -69.948 0.000 0.7843 0.4418 1 1273 1285 -83.985 0.000 0.7706 0.4933 1 1273 1288 -92.984 0.000 0.6488 0.3099 1 1275 1276 -2.016 0.000 0.5593 0.6046 1 1275 1278 -5.025 0.000 0.5873 0.4940 1 1275 1283 -28.030 0.000 0.5659 0.3831 1 1276 1278 -3.009 0.000 0.7528 0.5807 1 1276 1284 -28.030 0.000 0.8823 0.7088 1 1278 1284 -25.021 0.000 0.6958 0.5037 1 1279 1281 -15.974 0.000 0.6956 0.3185 1 1279 1285 -30.011 0.000 0.7813 0.5887 1 1279 1288 -39.010 0.000 0.8748 0.6915 1 1280 1282 -13.978 0.000 0.8037 0.6258 1 1281 1282 -2.037 0.000 0.5712 0.4527 1 1281 1285 -14.037 0.000 0.8409 0.5331 1 1281 1286 -16.017 0.000 0.8549 0.4246 1 1281 1288 -23.036 0.000 0.7076 0.3099 1 1282 1286 -13.980 0.000 0.7892 0.5788 1 1282 1287 -14.197 0.000 0.7095 0.3748 1 1285 1288 -8.999 0.000 0.6802 0.3259 1 1286 1287 -0.217 0.000 0.8432 0.4881 1 1286 1291 -230.238 0.000 0.7494 0.3965 1 1287 1291 -230.021 0.000 0.7818 0.4817 1 1289 1290 -10.043 0.000 0.9343 0.8022 1 nf_output/library/0000755000000000000000000000000014616265131013250 5ustar rootrootnf_output/library/merged_results_with_gnps.tsv0000644000000000000000000012337614616265131021130 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 CCMSLIB00010113136 639 specs_ms.mgf BERKELEY-LAB.mgf 0.945625 5934.98 0 0.0 6 0.0 415.212 1 temp/specs_ms.mgf639 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 415.212 0.0 1 N/A N/A Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" N/A 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU N/A N/A N/A CCMSLIB00000007132 105 specs_ms.mgf GNPS-LIBRARY.mgf 0.919181 988.073 0 0.0 7 0.0 245.128 1 temp/specs_ms.mgf105 1 cyclo(L-Phe-D-Pro) DI-ESI qTof Isolated Keyzers R Keyzers M+H 245.128 244.121 1 32021-26-4 N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 245.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Human:Urine[Sample Type Detected] N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00012261049 704 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.916504 2978.71 0 2.29728 8 0.00100708 438.379 1 temp/specs_ms.mgf704 1 Falintolol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 438.38 228.184 1 N/A N/A CC(=NOCC(O)CNC(C)(C)C)C1CC1 """InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+""" IYQDIWRBEQWANY-NTEUORMPSA-N 1 Positive CMMC-REFRAME-POSITIVE-LIBRARY 438.38 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O2 IYQDIWRBEQWANY-UHFFFAOYSA-N IYQDIWRBEQWANY N/A N/A N/A Monoterpenoids Monocyclic monoterpenoids Terpenoids CCMSLIB00012254879 79 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.915067 975.19 0 8.7595 8 0.0019989 228.196 1 temp/specs_ms.mgf79 1 Vitamin E acetate LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+2H]+2 228.198 472.392 1 N/A N/A CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C """InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1""" ZAKOWWREFLAJOT-CEFNRUSXSA-N 1 Positive CMMC-REFRAME-POSITIVE-LIBRARY 228.198 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52O3 ZAKOWWREFLAJOT-UHFFFAOYSA-N ZAKOWWREFLAJOT Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids CCMSLIB00012264076 781 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.904781 1995.13 0 2.15009 6 0.00100708 468.39 1 temp/specs_ms.mgf781 1 Panaxatriol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-H2O+2H]+2 468.389 476.387 1 N/A N/A CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 """InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1""" QFJUYMMIBFBOJY-UXZRXANASA-N 1 Positive CMMC-REFRAME-POSITIVE-LIBRARY 468.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52O4 QFJUYMMIBFBOJY-UHFFFAOYSA-N QFJUYMMIBFBOJY Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Dammarane and Protostane triterpenoids Terpenoids CCMSLIB00010114511 1139 specs_ms.mgf BERKELEY-LAB.mgf 0.90068 999.999 0 7.85324 16 0.00500488 637.307 1 temp/specs_ms.mgf1139 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1 N/A N/A NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" N/A 3 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates CCMSLIB00005766726 275 specs_ms.mgf MASSBANK.mgf 0.890165 1000.0 0 3.33134 8 0.00100708 302.306 1 temp/specs_ms.mgf275 1 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 N/A CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 N/A 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids CCMSLIB00000213523 182 specs_ms.mgf MASSBANK.mgf 0.889575 7492.72 0 6955.73 8 1.901 275.201 1 temp/specs_ms.mgf182 1 Massbank:FFF00246 Androsterone ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M-H2O+H]+ 273.3 0.0 1 53-41-8 N/A OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1 1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 N/A 3 Positive MASSBANK 273.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H30O2 QGXBDMJGAMFCBF-UHFFFAOYSA-N QGXBDMJGAMFCBF Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids|Cholane steroids Terpenoids CCMSLIB00004695674 221 specs_ms.mgf MONA.mgf 0.88669 5854.64 0 4099.44 7 1.177 288.29 0 temp/specs_ms.mgf221 1 salicin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004611 [M+H]+ 287.113 0.0 1 N/A N/A OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 N/A 3 positive MONA 287.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids CCMSLIB00003134732 269 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.886198 1983.95 0 3.3537 7 0.00100708 300.29 1 temp/specs_ms.mgf269 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 300.289 299.282 1 544310 N/A CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) N/A 3 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H37NO2 HXYVTAGFYLMHSO-UHFFFAOYSA-N HXYVTAGFYLMHSO Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids CCMSLIB00011430539 134 specs_ms.mgf ELIXDB-LICHEN-DATABASE.mgf 0.885607 2000.0 0 3.88742 8 0.00100708 259.06 1 temp/specs_ms.mgf134 1 Alternariol LC-ESI Orbitrap Isolated Chooi J Bracegirdle M+H 259.061 258.053 1 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 2 Positive ELIXDB-LICHEN-DATABASE 259.061 UPDATE-SINGLE-ANNOTATED-SILVER Silver C14H10O5 CEBXXEKPIIDJHL-UHFFFAOYSA-N CEBXXEKPIIDJHL N/A N/A N/A Coumarins Isocoumarins Shikimates and Phenylpropanoids CCMSLIB00003134993 353 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.885114 1000.0 0 3.16393 8 0.00100708 318.301 1 temp/specs_ms.mgf353 1 Spectral Match to Phytosphingosine from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 318.3 317.293 1 554621 N/A CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 318.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO3 AERBNCYCJBRYDG-KSZLIROESA-N AERBNCYCJBRYDG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids CCMSLIB00003139668 579 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.879719 1000.0 0 5.06953 6 0.00198364 391.285 1 temp/specs_ms.mgf579 1 Spectral Match to Dioctyl phthalate from NIST14 ESI qTof Isolated Data from Maria Maansson Data deposited by marjo M+H 391.287 390.277 1 117840 N/A CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 391.287 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids CCMSLIB00004716392 339 specs_ms.mgf MONA.mgf 0.871992 7726.99 0 2695.6 6 0.85498 316.321 1 temp/specs_ms.mgf339 1 Sodium Tetradecyl Sulfate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF025329 [M+H]+ 317.176 0.0 1 N/A N/A CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 N/A 3 positive MONA 317.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A UPUIQOIQVMNQAP-UHFFFAOYSA-M UPUIQOIQVMNQAP Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters N/A N/A N/A CCMSLIB00000579912 601 specs_ms.mgf CASMI.mgf 0.855518 1000.0 0 0.0 10 0.0 399.251 1 temp/specs_ms.mgf601 1 0321_Tri(butoxyethyl)phosphate LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 399.251 0.0 1 N/A 3391107 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC """InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3""" N/A 1 Positive CASMI 399.251 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids CCMSLIB00003136308 185 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.849077 1000.0 0 3549.61 8 0.984009 276.232 1 temp/specs_ms.mgf185 1 Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 277.216 294.22 1 54232596 N/A CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ N/A 3 Positive GNPS-NIST14-MATCHES 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O3 LUZSWWYKKLTDHU-ZJHFMPGASA-N LUZSWWYKKLTDHU Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates|Octadecanoids Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids Fatty acids CCMSLIB00006581638 196 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.848647 10713.8 0 0.0 9 0.0 279.232 1 temp/specs_ms.mgf196 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1 N/A N/A CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids CCMSLIB00010124438 211 specs_ms.mgf BERKELEY-LAB.mgf 0.848249 1895.32 0 6937.98 6 1.979 283.263 0 temp/specs_ms.mgf211 1 Monomyristin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 285.242 0.0 1 N/A N/A CCCCCCCCCCCCCC(=O)OCC(O)CO """InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3""" N/A 3 Positive BERKELEY-LAB 285.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H34O4 DCBSHORRWZKAKO-UHFFFAOYSA-N DCBSHORRWZKAKO Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids CCMSLIB00005740735 51 specs_ms.mgf MASSBANK.mgf 0.844088 1972.04 0 0.0 6 0.0 211.144 1 temp/specs_ms.mgf51 1 Massbank:PR300821 Cyclo(proline-leucine) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1 N/A N/A CC(C)CC1N=C(O)C2CCCN2C1=O 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 Amino acids and Peptides CCMSLIB00003138141 386 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.840114 3879.88 0 0.0 8 0.0 324.29 1 temp/specs_ms.mgf386 1 Spectral Match to Linoleoyl ethanolamide from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 324.29 323.282 1 68171528 N/A CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9- N/A 3 Positive GNPS-NIST14-MATCHES 324.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H37NO2 KQXDGUVSAAQARU-HZJYTTRNSA-N KQXDGUVSAAQARU Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids CCMSLIB00004715189 320 specs_ms.mgf MONA.mgf 0.833302 2720.65 0 0.0 6 0.0 311.222 1 temp/specs_ms.mgf320 1 (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF024126 [M+H]+ 311.222 0.0 1 N/A N/A CC(=O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)C2[C@@H](O)[C@H](O)[C@@]1(C)O InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14?,15+,17-,18+/m1/s1 N/A 3 positive MONA 311.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O4 GUVJPXABQYFWPD-GSZDNMEJSA-N GUVJPXABQYFWPD Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Diterpenoids Labdane diterpenoids Terpenoids CCMSLIB00000849306 635 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.831076 3976.25 0 2.43771 13 0.00100708 413.127 1 temp/specs_ms.mgf635 1 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 413.126 412.119 1 n/a n/a CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 413.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN N/A N/A N/A Macrolides Zearalenones Polyketides CCMSLIB00003137348 394 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.828317 2924.95 0 3.08632 7 0.00100708 326.306 1 temp/specs_ms.mgf394 1 Spectral Match to N-Oleoylethanolamine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 326.305 325.298 1 111580 N/A CCCCCCCC/C=C\CCCCCCCC(=O)NCCO InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- N/A 3 Positive GNPS-NIST14-MATCHES 326.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H39NO2 BOWVQLFMWHZBEF-KTKRTIGZSA-N BOWVQLFMWHZBEF Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids CCMSLIB00004709698 94 specs_ms.mgf MONA.mgf 0.823734 1940.65 0 106.345 8 0.0250092 235.144 0 temp/specs_ms.mgf94 1 Curcumenol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF018635 [M+H]+ 235.169 0.0 1 N/A N/A CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 N/A 3 positive MONA 235.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O2 ISFMXVMWEWLJGJ-UHFFFAOYSA-N ISFMXVMWEWLJGJ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids CCMSLIB00000849309 681 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.814691 3965.62 0 2.27027 11 0.000976562 430.154 1 temp/specs_ms.mgf681 1 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1 n/a n/a CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN N/A N/A N/A Macrolides Zearalenones Polyketides CCMSLIB00011427542 6 specs_ms.mgf GNPS-LIBRARY.mgf 0.814319 2000.0 0 5535.94 6 0.947006 170.118 1 temp/specs_ms.mgf6 1 unknow LC-ESI Orbitrap Commercial q M+H 171.065 0.0 0 3 Positive GNPS-LIBRARY 171.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00004692097 237 specs_ms.mgf MONA.mgf 0.810626 3000.0 0 6624.82 11 1.94199 291.196 0 temp/specs_ms.mgf237 1 curvularin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001034 [M+H]+ 293.138 0.0 1 N/A N/A CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3 N/A 3 positive MONA 293.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H20O5 VDUIGYAPSXCJFC-UHFFFAOYSA-N VDUIGYAPSXCJFC N/A N/A N/A Macrolides Zearalenones Polyketides CCMSLIB00012472783 1040 specs_ms.mgf CMMC-LIBRARY.mgf 0.806322 2956.25 0 3.53076 8 0.00201416 570.458 1 temp/specs_ms.mgf1040 1 4-aminobutanoic acid_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M]+ 570.46 285.23 1 N/A N/A CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) N/A 1 Positive CMMC-LIBRARY 570.46 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 BIXOTZHITGYMGF-UHFFFAOYSA-N BIXOTZHITGYMGF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids CCMSLIB00004698035 328 specs_ms.mgf MONA.mgf 0.802701 1847.84 0 6325.46 6 1.99399 313.238 1 temp/specs_ms.mgf328 1 5-(8,11,14-pentadecatrienyl)resorcinol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF006972 [M+H]+ 315.232 0.0 1 N/A N/A C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- N/A 3 positive MONA 315.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O2 OOXBEOHCOCMKAC-UTOQUPLUSA-N OOXBEOHCOCMKAC Benzenoids Phenols Benzenediols Aromatic polyketides Catechols with side chains Polyketides CCMSLIB00003139689 751 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.802455 1000.0 0 2.21681 9 0.00100708 454.294 1 temp/specs_ms.mgf751 1 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 454.293 0.0 1 53862354 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 454.293 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00012472351 1102 specs_ms.mgf CMMC-LIBRARY.mgf 0.801928 1968.69 0 0.0 9 0.0 614.485 1 temp/specs_ms.mgf1102 1 L-lysine_(E) -dec-2-enoyl chloride LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M+NH4]+ 614.485 298.226 1 N/A N/A CCCCCCC/C=C/C(=O)NCCCC[C@H](N)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21)/b12-8+/t14-/m0/s1 N/A 1 Positive CMMC-LIBRARY 614.485 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H30N2O3 KALOTFZSTYHNHE-BCNIOPEESA-N KALOTFZSTYHNHE N/A N/A N/A CCMSLIB00005761025 177 specs_ms.mgf MASSBANK.mgf 0.791533 1687.66 0 0.0 6 0.0 274.274 0 temp/specs_ms.mgf177 1 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 N/A CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 N/A 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids CCMSLIB00000853577 610 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.790267 3580.57 0 2.4972 10 0.00100708 403.285 1 temp/specs_ms.mgf610 1 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 403.284 402.277 1 n/a n/a C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 403.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H38O4 UTGBBPSEQPITLF-IXRUDUFRSA-N UTGBBPSEQPITLF Organic oxygen compounds Organooxygen compounds Alcohols and polyols Diterpenoids Cembrane diterpenoids|Dolabellane diterpenoids Terpenoids CCMSLIB00003137023 191 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.785715 15376.3 0 0.0 6 0.0 277.216 1 temp/specs_ms.mgf191 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 CCMSLIB00000855230 121 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.784025 6162.72 0 0.0 7 0.0 251.164 1 temp/specs_ms.mgf121 1 NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 251.164 250.157 1 n/a n/a C[C@H]1[C@H](O)CC\C2=C\[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12+,13+,14+,15-/m0/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 251.164 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H22O3 CHWPMFMUQATVNK-ARYYTZDLSA-N CHWPMFMUQATVNK Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids CCMSLIB00011430708 596 specs_ms.mgf ELIXDB-LICHEN-DATABASE.mgf 0.781764 981.104 0 0.0 12 0.0 395.331 1 temp/specs_ms.mgf596 1 Ergosterol LC-ESI Orbitrap Isolated Chooi J Bracegirdle M-H 395.331 396.339 -1 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 2 Negative ELIXDB-LICHEN-DATABASE 395.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H44O DNVPQKQSNYMLRS-APGDWVJJSA-N DNVPQKQSNYMLRS Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids CCMSLIB00010114316 27 specs_ms.mgf BERKELEY-LAB.mgf 0.771903 3000.0 0 10249.3 6 1.979 191.107 1 temp/specs_ms.mgf27 1 Sinapyl alcohol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 193.086 0.0 1 N/A N/A COc1cc(C=CCO)cc(OC)c1O """InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+""" N/A 3 Positive BERKELEY-LAB 193.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H14O4 LZFOPEXOUVTGJS-UHFFFAOYSA-N LZFOPEXOUVTGJS Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids CCMSLIB00010118199 74 specs_ms.mgf BERKELEY-LAB.mgf 0.75966 1000.0 0 4331.71 7 0.984009 226.18 1 temp/specs_ms.mgf74 1 2-heptylhexanedioic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.164 0.0 1 N/A N/A CCCCCCCC(CCCC(=O)O)C(=O)O """InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)""" N/A 3 Positive BERKELEY-LAB 227.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H24O4 BXXCVHNCCFZMSE-UHFFFAOYSA-N BXXCVHNCCFZMSE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids CCMSLIB00000213385 554 specs_ms.mgf MASSBANK.mgf 0.759507 1939.65 0 166.021 11 0.0629883 379.337 1 temp/specs_ms.mgf554 1 Massbank:FFF00174 Ergosterol ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M+H] 379.4 0.0 1 57-87-4 N/A C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C 1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 N/A 3 Positive MASSBANK 379.4 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H44O DNVPQKQSNYMLRS-UHFFFAOYSA-N DNVPQKQSNYMLRS Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids CCMSLIB00003138592 61 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.756652 6812.41 0 506.408 6 0.110992 219.065 1 temp/specs_ms.mgf61 1 Spectral Match to 2,6-Di-tert-butyl-4-hydroxymethylphenol from NIST14 ESI HCD Isolated Data from Maria Maansson Data deposited by marjo M+H-H2O 219.176 0.0 1 88266 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 219.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A CCMSLIB00004709698 96 specs_ms.mgf MONA.mgf 0.755287 6287.57 0 0.0 7 0.0 235.169 1 temp/specs_ms.mgf96 1 Curcumenol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF018635 [M+H]+ 235.169 0.0 1 N/A N/A CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 N/A 3 positive MONA 235.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O2 ISFMXVMWEWLJGJ-UHFFFAOYSA-N ISFMXVMWEWLJGJ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids CCMSLIB00006407725 169 specs_ms.mgf BMDMS-NP.mgf 0.750074 3850.89 0 14.6397 7 0.0039978 273.076 1 temp/specs_ms.mgf169 1 Alternariol monomethylether ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 273.08 272.068 1 N/A N/A O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 N/A 1 Positive BMDMS-NP 273.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 LCSDQFNUYFTXMT-UHFFFAOYSA-N LCSDQFNUYFTXMT N/A N/A N/A Coumarins Isocoumarins Shikimates and Phenylpropanoids CCMSLIB00000852998 233 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.74951 35573.7 0 0.0 9 0.0 291.123 1 temp/specs_ms.mgf233 1 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 291.123 290.115 1 21178-57-4 n/a CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 291.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18O5 AVIRMQMUBGNCKS-GQCTYLIASA-N AVIRMQMUBGNCKS N/A N/A N/A Macrolides Zearalenones Polyketides CCMSLIB00004713902 251 specs_ms.mgf MONA.mgf 0.746056 7062.81 0 119.366 6 0.0350037 293.212 1 temp/specs_ms.mgf251 1 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0�,�?.0?,?]hexadecan-5-ol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF022839 [M+H]+ 293.247 0.0 1 N/A N/A CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3 InChI=1S/C19H32O2/c1-17-7-3-8-18(2,21)15(17)6-9-19-10-13(4-5-16(17)19)14(11-19)12-20/h13-16,20-21H,3-12H2,1-2H3 N/A 3 positive MONA 293.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H32O2 LZAZGDZVFQSCFO-UHFFFAOYSA-N LZAZGDZVFQSCFO Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Norkaurane diterpenoids Terpenoids CCMSLIB00000213082 537 specs_ms.mgf MASSBANK.mgf 0.742465 4330.26 0 5075.52 7 1.875 371.295 1 temp/specs_ms.mgf537 1 Massbank:FFF00002 Cholesterol ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M-H2O+H]+ 369.42 0.0 1 57-88-5 N/A CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 N/A 3 Positive MASSBANK 369.42 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-UHFFFAOYSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids CCMSLIB00011435192 597 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.741927 968.4 0 336.578 6 0.133026 395.364 1 temp/specs_ms.mgf597 1 Trp-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 395.231 372.241 1 N/A N/A CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) N/A 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 395.231 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H32N2O3 QCQDCBGIMNCVQB-UHFFFAOYSA-N QCQDCBGIMNCVQB N/A N/A N/A Small peptides Dipeptides Amino acids and Peptides|Fatty acids CCMSLIB00000849306 633 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.738953 1972.45 0 2379.42 8 0.983002 412.143 1 temp/specs_ms.mgf633 1 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 413.126 412.119 1 n/a n/a CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 413.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN N/A N/A N/A Macrolides Zearalenones Polyketides CCMSLIB00006581640 205 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.734216 2000.0 0 3.47226 9 0.000976562 281.248 1 temp/specs_ms.mgf205 1 linoleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 281.247 280.24 1 N/A N/A CCCCC\C=C/C\C=C/CCCCCCCC(O)=O """InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-""" OYHQOLUKZRVURQ-HZJYTTRNSA-N 1 Positive GNPS-SCIEX-LIBRARY 281.247 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids CCMSLIB00000849309 685 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.733803 1972.19 0 4526.28 12 1.94699 432.1 0 temp/specs_ms.mgf685 1 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1 n/a n/a CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN N/A N/A N/A Macrolides Zearalenones Polyketides CCMSLIB00010125664 157 specs_ms.mgf BERKELEY-LAB.mgf 0.731219 1000.0 0 0.0 7 0.0 265.253 1 temp/specs_ms.mgf157 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1 N/A N/A CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/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,(H,19,20)/b10-9-""" N/A 3 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids CCMSLIB00004717138 338 specs_ms.mgf MONA.mgf 0.731042 999.998 0 3066.87 6 0.972992 316.286 0 temp/specs_ms.mgf338 1 Dehydroabietamide N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF026075 [M+NH4]+ 317.259 0.0 1 N/A N/A CC(C)c1ccc2c(c1)CCC1C(C)(C(=N)O)CCCC21C InChI=1S/C20H29NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,21,22) N/A 3 positive MONA 317.259 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H29NO AKKQGFKWEDCWJK-UHFFFAOYSA-N AKKQGFKWEDCWJK Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Abietane diterpenoids Terpenoids CCMSLIB00010113370 59 specs_ms.mgf BERKELEY-LAB.mgf 0.72804 1000.0 0 9024.65 6 1.959 219.031 1 temp/specs_ms.mgf59 1 """(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M-H 217.072 0.0 1 N/A N/A COC1OC(C(=O)O)C2OC(C)(C)OC12 """InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1""" N/A 3 Negative BERKELEY-LAB 217.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H14O6 BTFKDZSYIKUCGF-UHFFFAOYSA-N BTFKDZSYIKUCGF Organic oxygen compounds Organooxygen compounds Ethers CCMSLIB00000849309 677 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.722889 3913.17 0 2396.84 9 1.03101 429.122 1 temp/specs_ms.mgf677 1 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1 n/a n/a CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN N/A N/A N/A Macrolides Zearalenones Polyketides CCMSLIB00004695593 256 specs_ms.mgf MONA.mgf 0.721634 7096.63 0 6143.75 6 1.82501 295.227 1 temp/specs_ms.mgf256 1 Luvangetin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004530 [M+K]+ 297.052 0.0 1 N/A N/A COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2 InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3 N/A 3 positive MONA 297.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O4 XYPWCJWXFYYGPA-UHFFFAOYSA-N XYPWCJWXFYYGPA Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins Coumarins Pyranocoumarins|Simple coumarins Shikimates and Phenylpropanoids CCMSLIB00004699856 534 specs_ms.mgf MONA.mgf 0.721605 2784.79 0 2813.31 7 1.03598 369.279 1 temp/specs_ms.mgf534 1 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF008793 [M+NH4]+ 368.243 0.0 1 N/A N/A CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C InChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3 N/A 3 positive MONA 368.243 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H30O5 LLKIVVHUJOPYIV-UHFFFAOYSA-N LLKIVVHUJOPYIV N/A N/A N/A Diterpenoids Cassane diterpenoids Terpenoids CCMSLIB00012271595 267 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.716077 999.999 0 3226.41 6 0.962006 299.128 0 temp/specs_ms.mgf267 1 Pipofezine LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+H]+ 298.166 297.159 1 N/A N/A CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 """InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3""" SDYYIRPAZHJOLM-UHFFFAOYSA-N 1 Positive CMMC-REFRAME-POSITIVE-LIBRARY 298.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H19N5O SDYYIRPAZHJOLM-UHFFFAOYSA-N SDYYIRPAZHJOLM Organic nitrogen compounds Organonitrogen compounds Amines Alkaloids CCMSLIB00000853000 310 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.70999 6501.6 0 3193.29 7 0.984009 309.133 1 temp/specs_ms.mgf310 1 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 308.149 290.115 1 21178-57-4 n/a CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 308.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18O5 AVIRMQMUBGNCKS-GQCTYLIASA-N AVIRMQMUBGNCKS N/A N/A N/A Macrolides Zearalenones Polyketides CCMSLIB00003135278 262 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.706352 3602.7 0 10.1643 7 0.00302124 297.243 1 temp/specs_ms.mgf262 1 Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 297.24 296.235 1 948310687 N/A CCCCCC1C(O1)C/C=C\CCCCCCCC(=O)O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- N/A 3 Positive GNPS-NIST14-MATCHES 297.24 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O3 CCPPLLJZDQAOHD-FLIBITNWSA-N CCPPLLJZDQAOHD Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Epoxy fatty acids Fatty acids CCMSLIB00003135737 616 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.703446 1931.39 0 2248.42 6 0.908997 405.191 1 temp/specs_ms.mgf616 1 Spectral Match to N-Oleoyl-N-methyltaurine from NIST14 ESI QQQ Isolated Data from David Relman Data deposited by fevargas M+H 404.282 403.276 1 97803 N/A CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10- N/A 3 Positive GNPS-NIST14-MATCHES 404.282 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H41NO4S GXJQMKFJQFGQKV-KHPPLWFESA-N GXJQMKFJQFGQKV Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids CCMSLIB00012472260 657 specs_ms.mgf CMMC-LIBRARY.mgf 0.70267 1000.0 0 141.474 7 0.0600281 424.364 1 temp/specs_ms.mgf657 1 1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection) LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [M]+ 424.304 424.305 0 N/A N/A CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30) N/A 1 Positive CMMC-LIBRARY 424.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H40N4O4 VJIXBGBPARMDSX-UHFFFAOYSA-N VJIXBGBPARMDSX N/A N/A N/A Fatty amides Primary amides Fatty acids CCMSLIB00004701311 379 specs_ms.mgf MONA.mgf 0.702635 929.582 0 3040.92 6 0.983002 322.275 1 temp/specs_ms.mgf379 1 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF010248 [M+H]+ 323.258 0.0 1 N/A N/A C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14?,16-,17+,19+,20-/m1/s1 N/A 3 positive MONA 323.258 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H34O3 NSRKLZRKJJQJLD-KXBJDGJWSA-N NSRKLZRKJJQJLD Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids|Norlabdane diterpenoids Terpenoids CCMSLIB00006684248 2 specs_ms.mgf MONA.mgf 0.702113 2838.46 0 12141.6 6 1.98 165.055 0 temp/specs_ms.mgf2 1 2-METHOXYCINNAMALDEHYDE ESI qTof isolated MoNA MoNA:MoNA036685 M+H 163.075 0.0 1 N/A N/A COC1=C(C=CC=C1)/C=C/C=O """InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+""" N/A 3 positive MONA 163.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O2 KKVZAVRSVHUSPL-GQCTYLIASA-N KKVZAVRSVHUSPL N/A N/A N/A Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids CCMSLIB00004693399 492 specs_ms.mgf MONA.mgf 0.700718 3628.8 0 5592.04 9 1.96402 349.253 1 temp/specs_ms.mgf492 1 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002336 [M+H]+ 351.217 0.0 1 N/A N/A C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(O)C1=CCOC1=O InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15?,16+,17-,19+,20+/m1/s1 N/A 3 positive MONA 351.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H30O5 KHQNSSJNIXVKMK-QSCDNJGLSA-N KHQNSSJNIXVKMK Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpenoids Labdane diterpenoids Terpenoids nf_output/metadata/0000755000000000000000000000000014616264067013373 5ustar rootrootnf_output/metadata/merged_metadata.tsv0000644000000000000000000000000114616264067017223 0ustar rootroot nf_output/library_intermediate/0000755000000000000000000000000014616265041016002 5ustar rootrootnf_output/library_intermediate/merged_results.tsv0000644000000000000000000004106014616265041021565 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 639 specs_ms.mgf *..* :10702 11148 -1 0 415.212 1 0.945625 0 0 4896590.0 5934.98 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040 M+2H] BERKELEY-LAB temp/specs_ms.mgf639 -1 BERKELEY-LAB.mgf 0.0 6 0 0.0 415.212 0 CCMSLIB00010113136 105 specs_ms.mgf *..* :1 451 -1 0 245.128 1 0.919181 0 0 843693.0 988.073 cyclo(L-Phe-D-Pro) M+H GNPS-LIBRARY temp/specs_ms.mgf105 -1 GNPS-LIBRARY.mgf 0.0 7 0 0.0 245.128 0 CCMSLIB00000007132 704 specs_ms.mgf *..* :10325 8945 -1 0 438.38 1 0.916504 0 0 327.632 2978.71 Falintolol [2M-2H2O+NH4]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf704 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 2.29728 8 0 0.00100708 438.379 0 CCMSLIB00012261049 79 specs_ms.mgf *..* :7434 6491 -1 0 228.198 1 0.915067 0 0 462.213 975.19 Vitamin E acetate [M-H2O+2H]+2 CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf79 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 8.7595 8 0 0.0019989 228.196 0 CCMSLIB00012254879 781 specs_ms.mgf *..* :11963 10372 -1 0 468.389 1 0.904781 0 0 298.631 1995.13 Panaxatriol [2M-H2O+2H]+2 CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf781 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 2.15009 6 0 0.00100708 468.39 0 CCMSLIB00012264076 1139 specs_ms.mgf *..* :12077 12523 -1 0 637.302 1 0.90068 0 0 4882030.0 999.999 AC1L1X1Z CollisionEnergy:102040 M+Na BERKELEY-LAB temp/specs_ms.mgf1139 -1 BERKELEY-LAB.mgf 7.85324 16 0 0.00500488 637.307 0 CCMSLIB00010114511 275 specs_ms.mgf *..* :41175 53174 -1 0 302.305 1 0.890165 0 0 14894800.0 1000.0 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine M+H MASSBANK temp/specs_ms.mgf275 -1 MASSBANK.mgf 3.33134 8 0 0.00100708 302.306 0 CCMSLIB00005766726 182 specs_ms.mgf *..* :6341 6341 -1 0 273.3 1 0.889575 0 0 66520200.0 7492.72 Massbank:FFF00246 Androsterone [M-H2O+H]+ MASSBANK temp/specs_ms.mgf182 -1 MASSBANK.mgf 6955.73 8 0 1.901 275.201 0 CCMSLIB00000213523 221 specs_ms.mgf *..* :4611 23074 -1 0 287.113 0 0.88669 0 0 347.267 5854.64 salicin [M+H]+ MONA temp/specs_ms.mgf221 -1 MONA.mgf 4099.44 7 0 1.177 288.29 0 CCMSLIB00004695674 269 specs_ms.mgf *..* :4837 246 -1 0 300.289 1 0.886198 0 0 316030.0 1983.95 Spectral Match to Palmitoyl ethanolamide from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf269 -1 GNPS-NIST14-MATCHES.mgf 3.3537 7 0 0.00100708 300.29 0 CCMSLIB00003134732 134 specs_ms.mgf *..* :1 10 -1 0 259.061 1 0.885607 0 0 76640600.0 2000.0 Alternariol M+H ELIXDB-LICHEN-DATABASE temp/specs_ms.mgf134 -1 ELIXDB-LICHEN-DATABASE.mgf 3.88742 8 0 0.00100708 259.06 0 CCMSLIB00011430539 353 specs_ms.mgf *..* :3047 507 -1 0 318.3 1 0.885114 0 0 2085990.0 1000.0 Spectral Match to Phytosphingosine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf353 -1 GNPS-NIST14-MATCHES.mgf 3.16393 8 0 0.00100708 318.301 0 CCMSLIB00003134993 579 specs_ms.mgf *..* :1431 5181 -1 0 391.287 1 0.879719 0 0 387233.0 1000.0 Spectral Match to Dioctyl phthalate from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf579 -1 GNPS-NIST14-MATCHES.mgf 5.06953 6 0 0.00198364 391.285 0 CCMSLIB00003139668 339 specs_ms.mgf *..* :25329 43792 -1 0 317.176 1 0.871992 0 0 370.387 7726.99 Sodium Tetradecyl Sulfate [M+H]+ MONA temp/specs_ms.mgf339 -1 MONA.mgf 2695.6 6 0 0.85498 316.321 0 CCMSLIB00004716392 601 specs_ms.mgf *..* :1 549 -1 0 399.251 1 0.855518 0 0 203464000.0 1000.0 0321_Tri(butoxyethyl)phosphate M+H CASMI temp/specs_ms.mgf601 -1 CASMI.mgf 0.0 10 0 0.0 399.251 0 CCMSLIB00000579912 185 specs_ms.mgf *..* :3495 1821 -1 0 277.216 1 0.849077 0 0 2196100.0 1000.0 Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf185 -1 GNPS-NIST14-MATCHES.mgf 3549.61 8 0 0.984009 276.232 0 CCMSLIB00003136308 196 specs_ms.mgf *..* :14 14 -1 0 279.232 1 0.848647 0 0 9456.0 10713.8 gamma-linolenic acid [M+H]+ GNPS-SCIEX-LIBRARY temp/specs_ms.mgf196 -1 GNPS-SCIEX-LIBRARY.mgf 0.0 9 0 0.0 279.232 0 CCMSLIB00006581638 211 specs_ms.mgf *..* :22002 22448 -1 0 285.242 0 0.848249 0 0 9534960.0 1895.32 Monomyristin CollisionEnergy:205060 M+H-H2O BERKELEY-LAB temp/specs_ms.mgf211 -1 BERKELEY-LAB.mgf 6937.98 6 0 1.979 283.263 0 CCMSLIB00010124438 51 specs_ms.mgf *..* :15184 27183 -1 0 211.144 1 0.844088 0 0 2706.0 1972.04 Massbank:PR300821 Cyclo(proline-leucine) M+H MASSBANK temp/specs_ms.mgf51 -1 MASSBANK.mgf 0.0 6 0 0.0 211.144 0 CCMSLIB00005740735 386 specs_ms.mgf *..* :3840 3654 -1 0 324.29 1 0.840114 0 0 1111020.0 3879.88 Spectral Match to Linoleoyl ethanolamide from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf386 -1 GNPS-NIST14-MATCHES.mgf 0.0 8 0 0.0 324.29 0 CCMSLIB00003138141 320 specs_ms.mgf *..* :24126 42589 -1 0 311.222 1 0.833302 0 0 585.579 2720.65 (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one [M+H]+ MONA temp/specs_ms.mgf320 -1 MONA.mgf 0.0 6 0 0.0 311.222 0 CCMSLIB00004715189 635 specs_ms.mgf *..* :543 2786 -1 0 413.126 1 0.831076 0 0 290124.0 3976.25 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf635 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 2.43771 13 0 0.00100708 413.127 0 CCMSLIB00000849306 394 specs_ms.mgf *..* :4747 2861 -1 0 326.305 1 0.828317 0 0 749156.0 2924.95 Spectral Match to N-Oleoylethanolamine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf394 -1 GNPS-NIST14-MATCHES.mgf 3.08632 7 0 0.00100708 326.306 0 CCMSLIB00003137348 94 specs_ms.mgf *..* :18635 37098 -1 0 235.169 0 0.823734 0 0 605.139 1940.65 Curcumenol [M+H]+ MONA temp/specs_ms.mgf94 -1 MONA.mgf 106.345 8 0 0.0250092 235.144 0 CCMSLIB00004709698 681 specs_ms.mgf *..* :553 2787 -1 0 430.153 1 0.814691 0 0 77169.0 3965.62 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid M+NH4 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf681 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 2.27027 11 0 0.000976562 430.154 0 CCMSLIB00000849309 6 specs_ms.mgf *..* :911 13124 -1 0 171.065 1 0.814319 0 0 134098.0 2000.0 unknow M+H GNPS-LIBRARY temp/specs_ms.mgf6 -1 GNPS-LIBRARY.mgf 5535.94 6 0 0.947006 170.118 0 CCMSLIB00011427542 237 specs_ms.mgf *..* :1034 19497 -1 0 293.138 0 0.810626 0 0 751.655 3000.0 curvularin [M+H]+ MONA temp/specs_ms.mgf237 -1 MONA.mgf 6624.82 11 0 1.94199 291.196 0 CCMSLIB00004692097 1040 specs_ms.mgf *..* :80 1528 -1 0 570.46 1 0.806322 0 0 290.113 2956.25 4-aminobutanoic acid_dodecanoic acid [2M]+ CMMC-LIBRARY temp/specs_ms.mgf1040 -1 CMMC-LIBRARY.mgf 3.53076 8 0 0.00201416 570.458 0 CCMSLIB00012472783 328 specs_ms.mgf *..* :6972 25435 -1 0 315.232 1 0.802701 0 0 527.099 1847.84 5-(8,11,14-pentadecatrienyl)resorcinol [M+H]+ MONA temp/specs_ms.mgf328 -1 MONA.mgf 6325.46 6 0 1.99399 313.238 0 CCMSLIB00004698035 751 specs_ms.mgf *..* :3975 5202 -1 0 454.293 1 0.802455 0 0 5025040.0 1000.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf751 -1 GNPS-NIST14-MATCHES.mgf 2.21681 9 0 0.00100708 454.294 0 CCMSLIB00003139689 1102 specs_ms.mgf *..* :75 1337 -1 0 614.485 1 0.801928 0 0 260.206 1968.69 L-lysine_(E) -dec-2-enoyl chloride [2M+NH4]+ CMMC-LIBRARY temp/specs_ms.mgf1102 -1 CMMC-LIBRARY.mgf 0.0 9 0 0.0 614.485 0 CCMSLIB00012472351 177 specs_ms.mgf *..* :35474 47473 -1 0 274.274 0 0.791533 0 0 15367300.0 1687.66 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol M+H MASSBANK temp/specs_ms.mgf177 -1 MASSBANK.mgf 0.0 6 0 0.0 274.274 0 CCMSLIB00005761025 610 specs_ms.mgf *..* :752 4526 -1 0 403.284 1 0.790267 0 0 157590.0 3580.57 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf610 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 2.4972 10 0 0.00100708 403.285 0 CCMSLIB00000853577 191 specs_ms.mgf *..* :2044 2536 -1 0 277.216 1 0.785715 0 0 156922.0 15376.3 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf191 -1 GNPS-NIST14-MATCHES.mgf 0.0 6 0 0.0 277.216 0 CCMSLIB00003137023 121 specs_ms.mgf *..* :468 5335 -1 0 251.164 1 0.784025 0 0 97554.0 6162.72 NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf121 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.0 7 0 0.0 251.164 0 CCMSLIB00000855230 596 specs_ms.mgf *..* :1 179 -1 0 395.331 1 0.781764 0 0 197920.0 981.104 Ergosterol M-H ELIXDB-LICHEN-DATABASE temp/specs_ms.mgf596 -1 ELIXDB-LICHEN-DATABASE.mgf 0.0 12 0 0.0 395.331 0 CCMSLIB00011430708 27 specs_ms.mgf *..* :11882 12328 -1 0 193.086 1 0.771903 0 0 8815800.0 3000.0 Sinapyl alcohol CollisionEnergy:102040 M+H-H2O BERKELEY-LAB temp/specs_ms.mgf27 -1 BERKELEY-LAB.mgf 10249.3 6 0 1.979 191.107 0 CCMSLIB00010114316 74 specs_ms.mgf *..* :15764 16210 -1 0 227.164 1 0.75966 0 0 567929.0 1000.0 2-heptylhexanedioic acid CollisionEnergy:205060 M+H-H2O BERKELEY-LAB temp/specs_ms.mgf74 -1 BERKELEY-LAB.mgf 4331.71 7 0 0.984009 226.18 0 CCMSLIB00010118199 554 specs_ms.mgf *..* :6275 6275 -1 0 379.4 1 0.759507 0 0 35601800.0 1939.65 Massbank:FFF00174 Ergosterol [M+H] MASSBANK temp/specs_ms.mgf554 -1 MASSBANK.mgf 166.021 11 0 0.0629883 379.337 0 CCMSLIB00000213385 61 specs_ms.mgf *..* :672 4105 -1 0 219.176 1 0.756652 0 0 9756.02 6812.41 Spectral Match to 2,6-Di-tert-butyl-4-hydroxymethylphenol from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf61 -1 GNPS-NIST14-MATCHES.mgf 506.408 6 0 0.110992 219.065 0 CCMSLIB00003138592 96 specs_ms.mgf *..* :18635 37098 -1 0 235.169 1 0.755287 0 0 605.139 6287.57 Curcumenol [M+H]+ MONA temp/specs_ms.mgf96 -1 MONA.mgf 0.0 7 0 0.0 235.169 0 CCMSLIB00004709698 169 specs_ms.mgf *..* :53425 53425 -1 0 273.08 1 0.750074 0 0 5869.0 3850.89 Alternariol monomethylether [M+H]+ BMDMS-NP temp/specs_ms.mgf169 -1 BMDMS-NP.mgf 14.6397 7 0 0.0039978 273.076 0 CCMSLIB00006407725 233 specs_ms.mgf *..* :622 4238 -1 0 291.123 1 0.74951 0 0 985647.0 35573.7 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf233 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.0 9 0 0.0 291.123 0 CCMSLIB00000852998 251 specs_ms.mgf *..* :22839 41302 -1 0 293.247 1 0.746056 0 0 621.751 7062.81 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0,?.0?,?]hexadecan-5-ol [M+H]+ MONA temp/specs_ms.mgf251 -1 MONA.mgf 119.366 6 0 0.0350037 293.212 0 CCMSLIB00004713902 537 specs_ms.mgf *..* :6125 6125 -1 0 369.42 1 0.742465 0 0 92730400.0 4330.26 Massbank:FFF00002 Cholesterol [M-H2O+H]+ MASSBANK temp/specs_ms.mgf537 -1 MASSBANK.mgf 5075.52 7 0 1.875 371.295 0 CCMSLIB00000213082 597 specs_ms.mgf *..* :3429 1741 -1 0 395.231 1 0.741927 0 0 1884030.0 968.4 Trp-C11:0 M+Na ECG-ACYL-AMIDES-C4-C24-LIBRARY temp/specs_ms.mgf597 -1 ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 336.578 6 0 0.133026 395.364 0 CCMSLIB00011435192 633 specs_ms.mgf *..* :543 2786 -1 0 413.126 1 0.738953 0 0 290124.0 1972.45 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf633 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 2379.42 8 0 0.983002 412.143 0 CCMSLIB00000849306 205 specs_ms.mgf *..* :16 16 -1 0 281.247 1 0.734216 0 0 5067.0 2000.0 linoleic acid [M+H]+ GNPS-SCIEX-LIBRARY temp/specs_ms.mgf205 -1 GNPS-SCIEX-LIBRARY.mgf 3.47226 9 0 0.000976562 281.248 0 CCMSLIB00006581640 685 specs_ms.mgf *..* :553 2787 -1 0 430.153 0 0.733803 0 0 77169.0 1972.19 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid M+NH4 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf685 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 4526.28 12 0 1.94699 432.1 0 CCMSLIB00000849309 157 specs_ms.mgf *..* :23228 23674 -1 0 265.253 1 0.731219 0 0 6847480.0 1000.0 oleic acid CollisionEnergy:205060 M+H-H2O BERKELEY-LAB temp/specs_ms.mgf157 -1 BERKELEY-LAB.mgf 0.0 7 0 0.0 265.253 0 CCMSLIB00010125664 338 specs_ms.mgf *..* :26075 44538 -1 0 317.259 0 0.731042 0 0 505.396 999.998 Dehydroabietamide [M+NH4]+ MONA temp/specs_ms.mgf338 -1 MONA.mgf 3066.87 6 0 0.972992 316.286 0 CCMSLIB00004717138 59 specs_ms.mgf *..* :10936 11382 -1 0 217.072 1 0.72804 0 0 1438380.0 1000.0 (2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:102040 M-H BERKELEY-LAB temp/specs_ms.mgf59 -1 BERKELEY-LAB.mgf 9024.65 6 0 1.959 219.031 0 CCMSLIB00010113370 677 specs_ms.mgf *..* :553 2787 -1 0 430.153 1 0.722889 0 0 77169.0 3913.17 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid M+NH4 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf677 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 2396.84 9 0 1.03101 429.122 0 CCMSLIB00000849309 256 specs_ms.mgf *..* :4530 22993 -1 0 297.052 1 0.721634 0 0 635.889 7096.63 Luvangetin [M+K]+ MONA temp/specs_ms.mgf256 -1 MONA.mgf 6143.75 6 0 1.82501 295.227 0 CCMSLIB00004695593 534 specs_ms.mgf *..* :8793 27256 -1 0 368.243 1 0.721605 0 0 601.533 2784.79 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one [M+NH4]+ MONA temp/specs_ms.mgf534 -1 MONA.mgf 2813.31 7 0 1.03598 369.279 0 CCMSLIB00004699856 267 specs_ms.mgf *..* :19885 17282 -1 0 298.166 0 0.716077 0 0 94.105 999.999 Pipofezine [M+H]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf267 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 3226.41 6 0 0.962006 299.128 0 CCMSLIB00012271595 310 specs_ms.mgf *..* :418 4239 -1 0 308.149 1 0.70999 0 0 38000.0 6501.6 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione M+NH4 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf310 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 3193.29 7 0 0.984009 309.133 0 CCMSLIB00000853000 262 specs_ms.mgf *..* :3544 792 -1 0 297.24 1 0.706352 0 0 470065.0 3602.7 Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf262 -1 GNPS-NIST14-MATCHES.mgf 10.1643 7 0 0.00302124 297.243 0 CCMSLIB00003135278 616 specs_ms.mgf *..* :3304 1251 -1 0 404.282 1 0.703446 0 0 3227570.0 1931.39 Spectral Match to N-Oleoyl-N-methyltaurine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf616 -1 GNPS-NIST14-MATCHES.mgf 2248.42 6 0 0.908997 405.191 0 CCMSLIB00003135737 657 specs_ms.mgf *..* :12 1246 -1 0 424.304 1 0.70267 0 0 184.652 1000.0 1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection) [M]+ CMMC-LIBRARY temp/specs_ms.mgf657 -1 CMMC-LIBRARY.mgf 141.474 7 0 0.0600281 424.364 0 CCMSLIB00012472260 379 specs_ms.mgf *..* :10248 28711 -1 0 323.258 1 0.702635 0 0 509.068 929.582 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid [M+H]+ MONA temp/specs_ms.mgf379 -1 MONA.mgf 3040.92 6 0 0.983002 322.275 0 CCMSLIB00004701311 2 specs_ms.mgf *..* :4095 55219 -1 0 163.075 0 0.702113 0 0 451.8 2838.46 2-METHOXYCINNAMALDEHYDE M+H MONA temp/specs_ms.mgf2 -1 MONA.mgf 12141.6 6 0 1.98 165.055 0 CCMSLIB00006684248 492 specs_ms.mgf *..* :2336 20799 -1 0 351.217 1 0.700718 0 0 318.513 3628.8 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one [M+H]+ MONA temp/specs_ms.mgf492 -1 MONA.mgf 5592.04 9 0 1.96402 349.253 0 CCMSLIB00004693399 nf_output/summaryresult.tsv0000644000000000000000000000000114616264114015265 0ustar rootroot nf_output/networking/0000755000000000000000000000000014616265155014001 5ustar rootrootnf_output/networking/pairs_with_components.tsv0000644000000000000000000007173014616264147021165 0ustar rootrootCLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ 888 953 1 0.8762 -27.995 564 640 1 0.7151 -31.881 640 888 1 0.7228 -100.053 657 781 2 0.9085 -44.026 781 822 2 0.866 -13.907 781 823 2 0.8889 -14.016 781 829 2 0.7643 -15.019 781 856 2 0.8569 -28.032 781 884 2 0.8816 -44.026 781 946 2 0.8112 -72.057 781 993 2 0.9117 -88.052 781 1092 2 0.8056 -132.079 781 1102 2 0.8139 -146.095 704 823 2 0.9379 -44.027 822 823 2 0.9617 -0.109 823 829 2 0.771 -1.003 823 856 2 0.9047 -14.016 823 912 2 0.9502 -44.026 823 1040 2 0.945 -88.052 823 1102 2 0.7575 -132.079 745 856 2 0.9069 -44.027 822 856 2 0.8789 -14.125 829 856 2 0.698 -13.013 856 946 2 0.829 -44.025 856 1067 2 0.8623 -88.052 856 1102 2 0.7031 -118.063 704 912 2 0.9464 -88.053 822 912 2 0.8937 -44.135 829 912 2 0.7825 -43.023 884 912 2 0.9263 -14.016 912 946 2 0.8925 -14.015 912 1040 2 0.9558 -44.026 912 1092 2 0.6627 -74.037 912 1102 2 0.8035 -88.053 657 884 2 0.855 -88.052 884 946 2 0.8643 -28.031 884 993 2 0.8739 -44.026 884 1067 2 0.5913 -72.058 884 1102 2 0.7845 -102.069 704 1040 2 0.9272 -132.079 822 1040 2 0.8874 -88.161 829 1040 2 0.8289 -87.049 946 1040 2 0.7352 -30.011 993 1040 2 0.9231 -14.016 1040 1067 2 0.9055 -14.016 1040 1092 2 0.7187 -30.011 1040 1102 2 0.8411 -44.027 657 1092 2 0.6847 -176.105 704 1092 2 0.68 -162.09 745 1092 2 0.6693 -148.074 946 1092 2 0.829 -60.022 993 1092 2 0.7182 -44.027 1067 1092 2 0.7347 -15.995 1092 1102 2 0.8114 -14.016 657 745 2 0.9435 -28.031 704 745 2 0.9846 -14.016 745 946 2 0.8993 -88.052 745 1067 2 0.9156 -132.079 657 704 2 0.9437 -14.015 704 822 2 0.9057 -43.918 704 829 2 0.7751 -45.03 657 993 2 0.8821 -132.078 946 993 2 0.7428 -15.995 993 1067 2 0.891 -28.032 993 1102 2 0.7813 -58.043 946 1102 2 0.8173 -74.038 1067 1102 2 0.7748 -30.011 822 829 2 0.7671 -1.112 657 1067 2 0.5997 -160.11 946 1067 2 0.913 -44.027 202 206 3 0.9534 -0.129 202 207 3 0.7861 -1.004 210 991 3 0.8994 -273.174 261 991 3 0.8148 -259.195 726 991 3 0.8442 -110.089 944 991 3 0.814 -16.104 991 1001 3 0.8963 -4.031 991 1075 3 0.8294 -32.026 991 1205 3 0.8752 -238.12 991 1226 3 0.9567 -266.151 991 1234 3 0.8094 -282.146 991 1252 3 0.8985 -318.116 146 148 3 0.7825 -0.037 845 1245 3 0.8212 -365.121 879 1245 3 0.8171 -346.147 1050 1245 3 0.7834 -280.139 1224 1245 3 0.8704 -36.021 1235 1245 3 0.7959 -16.928 854 879 3 0.8668 -15.995 854 1050 3 0.8677 -82.003 460 1224 3 0.8002 -478.257 629 1224 3 0.8259 -410.194 800 1224 3 0.8258 -347.126 240 313 3 0.8862 -18.011 240 441 3 0.8544 -43.99 240 595 3 0.7891 -103.031 72 595 3 0.8602 -171.094 595 898 3 0.8187 -124.05 595 944 3 0.8644 -145.002 595 956 3 0.8599 -149.142 210 1205 3 0.831 -511.294 845 1205 3 0.835 -302.152 971 1205 3 0.8454 -243.077 1001 1205 3 0.9451 -234.089 1205 1226 3 0.9123 -28.031 1205 1234 3 0.8946 -44.026 1205 1244 3 0.8372 -60.021 1205 1248 3 0.8117 -67.042 1205 1252 3 0.9487 -79.996 413 1234 3 0.7986 -507.322 1001 1234 3 0.8395 -278.115 1193 1234 3 0.7942 -84.057 1215 1234 3 0.8757 -28.031 1226 1234 3 0.8603 -15.995 1234 1244 3 0.9676 -15.995 1234 1248 3 0.8083 -23.016 1234 1252 3 0.9052 -35.97 879 914 3 0.8095 -15.994 879 1050 3 0.8558 -66.008 1063 1069 3 0.8059 -2.016 116 158 3 0.7924 -17.938 158 210 3 0.8109 -16.068 158 261 3 0.8114 -30.047 158 1226 3 0.8206 -555.393 971 1248 3 0.8865 -310.119 1244 1248 3 0.8089 -7.021 845 1001 3 0.8521 -68.063 845 1252 3 0.7895 -382.148 527 1069 3 0.8044 -220.219 971 1069 3 0.7999 -34.006 459 800 3 0.8128 -131.212 460 800 3 0.8087 -131.131 629 800 3 0.7949 -63.068 726 800 3 0.8107 -28.031 800 956 3 0.7866 -70.094 210 1252 3 0.843 -591.29 726 1252 3 0.8217 -428.205 1001 1252 3 0.9653 -314.085 1193 1252 3 0.7979 -120.027 1226 1252 3 0.9494 -51.965 1244 1252 3 0.8254 -19.975 459 460 3 0.8059 -0.081 460 629 3 0.8967 -68.063 460 726 3 0.824 -103.1 726 808 3 0.7825 -30.062 808 956 3 0.8684 -68.063 72 87 3 0.8222 -9.026 72 148 3 0.8028 -39.0 72 160 3 0.7942 -43.031 72 944 3 0.8132 -316.096 944 956 3 0.8581 -4.14 206 207 3 0.8093 -0.875 206 210 3 0.8128 -1.887 914 1050 3 0.8134 -50.014 522 527 3 0.8028 -2.016 204 210 3 0.8042 -2.016 210 413 3 0.8003 -47.998 210 726 3 0.8002 -163.085 210 1001 3 0.835 -277.205 210 1226 3 0.9073 -539.325 726 1001 3 0.8184 -114.12 726 1075 3 0.8269 -142.115 726 1226 3 0.8443 -376.24 204 383 3 0.8072 -42.011 116 261 3 0.8124 -47.985 204 261 3 0.8915 -15.995 261 1226 3 0.8137 -525.346 148 944 3 0.7855 -277.096 1215 1244 3 0.807 -44.026 413 971 3 0.7993 -220.219 1001 1075 3 0.7823 -27.995 1001 1226 3 0.9299 -262.12 459 629 3 0.7821 -68.144 87 115 3 0.846 -15.994 87 116 3 0.7875 -15.994 87 148 3 0.8476 -29.974 87 160 3 0.8071 -34.005 87 388 3 0.7868 -91.975 115 160 3 0.8326 -18.011 156 160 3 0.8005 -2.016 160 388 3 0.7881 -57.97 148 388 3 0.8262 -62.001 116 413 3 0.825 -82.004 148 156 3 0.8495 -2.015 1075 1226 3 0.8205 -234.125 413 1193 3 0.7866 -423.265 929 1131 4 0.908 -98.036 974 1131 4 0.9255 -82.042 1093 1131 4 0.8997 -31.989 1109 1131 4 0.8565 -18.01 1113 1131 4 0.9646 -15.995 1117 1131 4 0.9062 -13.979 1125 1131 4 0.9343 -4.031 1131 1144 4 0.8639 -9.985 1131 1146 4 0.9604 -18.011 1131 1194 4 0.9289 -120.131 929 1117 4 0.9669 -84.057 974 1117 4 0.9691 -68.063 1093 1117 4 0.833 -18.01 1109 1117 4 0.9496 -4.031 1113 1117 4 0.9331 -2.016 1117 1125 4 0.9409 -9.948 1117 1144 4 0.9157 -23.964 1117 1146 4 0.8888 -31.99 1117 1194 4 0.9296 -134.11 929 1146 4 0.8828 -116.047 974 1146 4 0.9163 -100.053 1093 1146 4 0.8702 -50.0 1109 1146 4 0.8172 -36.021 1113 1146 4 0.9494 -34.006 1125 1146 4 0.9116 -22.042 1144 1146 4 0.855 -8.026 1146 1194 4 0.8941 -102.12 929 1109 4 0.9265 -80.026 974 1109 4 0.9141 -64.032 1093 1109 4 0.7677 -13.979 1109 1113 4 0.7984 -2.015 1109 1125 4 0.8785 -13.979 1109 1144 4 0.8618 -27.995 1109 1194 4 0.879 -138.141 929 974 4 0.979 -15.994 929 1093 4 0.85 -66.047 929 1113 4 0.8667 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0.3490 1 1205 1223 -26.015 0.000 0.5071 0.5354 1 1205 1224 -26.948 0.000 0.5266 0.4063 1 1205 1226 -28.031 0.000 0.9123 0.7890 1 1205 1229 -36.945 0.000 0.5766 0.3461 1 1205 1234 -44.026 0.000 0.8946 0.7117 1 1205 1235 -46.041 0.000 0.6742 0.5324 1 1205 1236 -46.930 0.000 0.5791 0.3713 1 1205 1244 -60.021 0.000 0.8372 0.6505 1 1205 1245 -62.969 0.000 0.7184 0.6476 1 1205 1248 -67.042 0.000 0.8117 0.5856 1 1205 1252 -79.996 0.000 0.9487 0.8571 1 1205 1257 -88.052 0.000 0.7347 0.4892 1 1205 1275 -246.125 0.000 0.5133 0.5732 1 1207 1208 -0.001 0.000 0.5569 0.3122 1 1207 1209 -2.015 0.000 0.7083 0.6003 1 1207 1210 -2.016 0.000 0.6661 0.3361 1 1207 1216 -13.979 0.000 0.7386 0.5195 1 1207 1217 -15.995 0.000 0.7782 0.6500 1 1207 1218 -18.010 0.000 0.6959 0.5399 1 1207 1219 -20.026 0.000 0.6557 0.4872 1 1207 1227 -27.995 0.000 0.6156 0.4658 1 1207 1229 -34.005 0.000 0.5722 0.4223 1 1207 1230 -36.021 0.000 0.7107 0.5280 1 1207 1233 -41.026 0.000 0.5342 0.3310 1 1207 1236 -43.990 0.000 0.6166 0.4633 1 1207 1271 -164.068 0.000 0.6393 0.4214 1 1207 1275 -243.185 0.000 0.5605 0.2541 1 1207 1279 -250.155 0.000 0.5604 0.4453 1 1207 1281 -266.129 0.000 0.5368 0.2892 1 1207 1285 -280.166 0.000 0.5638 0.3746 1 1207 1286 -282.146 0.000 0.5501 0.5621 1 1208 1209 -2.014 0.000 0.5350 0.3126 1 1208 1216 -13.978 0.000 0.5336 0.3476 1 1208 1217 -15.994 0.000 0.5576 0.3849 1 1208 1229 -34.004 0.000 0.5548 0.4135 1 1208 1230 -36.020 0.000 0.5046 0.2960 1 1208 1248 -64.101 0.000 0.5488 0.4582 1 1209 1210 -0.001 0.000 0.6467 0.3587 1 1209 1216 -11.964 0.000 0.5600 0.4827 1 1209 1217 -13.980 0.000 0.5583 0.4523 1 1209 1218 -15.995 0.000 0.8157 0.7823 1 1209 1219 -18.011 0.000 0.6480 0.5759 1 1209 1226 -23.076 0.000 0.5084 0.2717 1 1209 1229 -31.990 0.000 0.6770 0.4980 1 1209 1230 -34.006 0.000 0.7263 0.6039 1 1209 1234 -39.071 0.000 0.5134 0.3273 1 1209 1236 -41.975 0.000 0.6692 0.4503 1 1209 1244 -55.066 0.000 0.5092 0.3175 1 1209 1248 -62.087 0.000 0.5953 0.3224 1 1209 1252 -75.041 0.000 0.5064 0.2501 1 1209 1271 -162.053 0.000 0.6092 0.5103 1 1210 1216 -11.963 0.000 0.6660 0.3790 1 1210 1217 -13.979 0.000 0.6559 0.3994 1 1210 1218 -15.994 0.000 0.7468 0.4411 1 1210 1219 -18.010 0.000 0.6181 0.3178 1 1210 1229 -31.989 0.000 0.6643 0.4492 1 1210 1230 -34.005 0.000 0.8096 0.5062 1 1210 1233 -39.010 0.000 0.5787 0.4181 1 1210 1236 -41.974 0.000 0.6222 0.4225 1 1210 1271 -162.052 0.000 0.6942 0.3716 1 1210 1280 -252.172 0.000 0.5180 0.5175 1 1210 1293 -776.411 0.000 0.5650 0.4062 1 1211 1220 -15.012 0.000 0.5196 0.4256 1 1211 1222 -16.031 0.000 0.5639 0.5233 1 1212 1232 -33.983 0.000 0.6585 0.3789 1 1212 1241 -49.978 0.000 0.6875 0.5105 1 1212 1254 -72.995 0.000 0.5553 0.6119 1 1212 1260 -99.068 0.000 0.8434 0.6176 1 1212 1266 -128.058 0.000 0.8066 0.5454 1 1213 1214 -2.015 0.000 0.7837 0.6914 1 1213 1215 -5.974 0.000 0.5804 0.5470 1 1213 1223 -15.994 0.000 0.8909 0.6407 1 1213 1225 -16.998 0.000 0.7360 0.5333 1 1213 1231 -31.989 0.000 0.8178 0.6158 1 1213 1235 -36.020 0.000 0.5127 0.5234 1 1213 1245 -52.948 0.000 0.6340 0.5984 1 1213 1275 -236.104 0.000 0.5477 0.6247 1 1213 1276 -238.120 0.000 0.9450 0.7561 1 1213 1278 -241.129 0.000 0.7536 0.5488 1 1213 1284 -266.150 0.000 0.9083 0.7495 1 1214 1215 -3.959 0.000 0.5894 0.5009 1 1214 1216 -4.883 0.000 0.5176 0.2560 1 1214 1217 -6.899 0.000 0.5087 0.2657 1 1214 1223 -13.979 0.000 0.7212 0.5208 1 1214 1225 -14.983 0.000 0.7168 0.5820 1 1214 1231 -29.974 0.000 0.6879 0.5489 1 1214 1234 -31.990 0.000 0.5543 0.5109 1 1214 1235 -34.005 0.000 0.5092 0.5057 1 1214 1244 -47.985 0.000 0.6230 0.5433 1 1214 1245 -50.933 0.000 0.6048 0.4699 1 1214 1248 -55.006 0.000 0.5873 0.4458 1 1214 1275 -234.089 0.000 0.7426 0.5365 1 1214 1276 -236.105 0.000 0.7474 0.6475 1 1214 1278 -239.114 0.000 0.6853 0.4865 1 1214 1284 -264.135 0.000 0.7057 0.6427 1 1215 1223 -10.020 0.000 0.6375 0.6297 1 1215 1224 -10.953 0.000 0.5811 0.4972 1 1215 1226 -12.036 0.000 0.5950 0.3774 1 1215 1231 -26.015 0.000 0.6224 0.6412 1 1215 1234 -28.031 0.000 0.8757 0.7913 1 1215 1235 -30.046 0.000 0.6619 0.6057 1 1215 1244 -44.026 0.000 0.8070 0.7504 1 1215 1245 -46.974 0.000 0.6974 0.5962 1 1215 1248 -51.047 0.000 0.5840 0.3372 1 1215 1252 -64.001 0.000 0.6659 0.4804 1 1215 1257 -72.057 0.000 0.5391 0.3467 1 1215 1275 -230.130 0.000 0.5547 0.5859 1 1215 1276 -232.146 0.000 0.5786 0.5869 1 1215 1284 -260.176 0.000 0.5179 0.4915 1 1216 1217 -2.016 0.000 0.8530 0.6874 1 1216 1218 -4.031 0.000 0.7063 0.6035 1 1216 1219 -6.047 0.000 0.6146 0.4990 1 1216 1227 -14.016 0.000 0.6147 0.4597 1 1216 1229 -20.026 0.000 0.6388 0.4355 1 1216 1230 -22.042 0.000 0.6959 0.5607 1 1216 1233 -27.047 0.000 0.5293 0.3362 1 1216 1236 -30.011 0.000 0.5907 0.4343 1 1216 1271 -150.089 0.000 0.6652 0.4936 1 1216 1275 -229.206 0.000 0.5450 0.2560 1 1216 1285 -266.187 0.000 0.6785 0.4320 1 1217 1218 -2.015 0.000 0.7220 0.6250 1 1217 1219 -4.031 0.000 0.6310 0.4979 1 1217 1227 -12.000 0.000 0.6815 0.4814 1 1217 1229 -18.010 0.000 0.5981 0.4148 1 1217 1230 -20.026 0.000 0.6928 0.5650 1 1217 1233 -25.031 0.000 0.5105 0.3544 1 1217 1236 -27.995 0.000 0.6104 0.4476 1 1217 1248 -48.107 0.000 0.5089 0.2768 1 1217 1271 -148.073 0.000 0.5931 0.4062 1 1217 1277 -232.144 0.000 0.5258 0.1973 1 1217 1285 -264.171 0.000 0.5123 0.3813 1 1218 1219 -2.016 0.000 0.7148 0.5312 1 1218 1229 -15.995 0.000 0.7491 0.5309 1 1218 1230 -18.011 0.000 0.8044 0.6526 1 1218 1234 -23.076 0.000 0.5472 0.3857 1 1218 1236 -25.980 0.000 0.7323 0.5171 1 1218 1244 -39.071 0.000 0.5545 0.3653 1 1218 1245 -42.019 0.000 0.5061 0.4251 1 1218 1248 -46.092 0.000 0.6163 0.3328 1 1218 1271 -146.058 0.000 0.6342 0.4564 1 1218 1275 -225.175 0.000 0.5460 0.2710 1 1218 1285 -262.156 0.000 0.5461 0.4900 1 1219 1229 -13.979 0.000 0.6208 0.3872 1 1219 1230 -15.995 0.000 0.6937 0.5607 1 1219 1236 -23.964 0.000 0.5333 0.3295 1 1219 1271 -144.042 0.000 0.5956 0.4935 1 1219 1282 -248.140 0.000 0.5133 0.3879 1 1220 1222 -1.019 0.000 0.5295 0.4562 1 1220 1254 -58.020 0.000 0.7602 0.6351 1 1222 1246 -40.990 0.000 0.5383 0.3933 1 1223 1225 -1.004 0.000 0.8080 0.6782 1 1223 1226 -2.016 0.000 0.6618 0.4480 1 1223 1231 -15.995 0.000 0.8494 0.7275 1 1223 1234 -18.011 0.000 0.6215 0.7279 1 1223 1235 -20.026 0.000 0.5175 0.4764 1 1223 1244 -34.006 0.000 0.6395 0.6314 1 1223 1245 -36.954 0.000 0.5629 0.4344 1 1223 1248 -41.027 0.000 0.6071 0.5906 1 1223 1251 -43.990 0.000 0.5517 0.5356 1 1223 1275 -220.110 0.000 0.5641 0.5074 1 1223 1276 -222.126 0.000 0.8280 0.6569 1 1223 1278 -225.135 0.000 0.6898 0.5356 1 1223 1284 -250.156 0.000 0.8689 0.6499 1 1224 1234 -17.078 0.000 0.5281 0.4290 1 1224 1235 -19.093 0.000 0.7245 0.5552 1 1224 1244 -33.073 0.000 0.5056 0.4216 1 1224 1245 -36.021 0.000 0.8704 0.7361 1 1224 1252 -53.048 0.000 0.5036 0.4665 1 1224 1275 -219.177 0.000 0.5129 0.4750 1 1224 1276 -221.193 0.000 0.5480 0.5620 1 1225 1231 -14.991 0.000 0.6823 0.4696 1 1225 1276 -221.122 0.000 0.6829 0.5020 1 1225 1278 -224.131 0.000 0.7636 0.5773 1 1225 1284 -249.152 0.000 0.7884 0.5333 1 1226 1229 -8.914 0.000 0.5158 0.2830 1 1226 1234 -15.995 0.000 0.8603 0.6931 1 1226 1235 -18.010 0.000 0.6619 0.5532 1 1226 1236 -18.899 0.000 0.5339 0.3325 1 1226 1244 -31.990 0.000 0.7856 0.6544 1 1226 1245 -34.938 0.000 0.5829 0.5358 1 1226 1248 -39.011 0.000 0.7767 0.6010 1 1226 1252 -51.965 0.000 0.9494 0.8580 1 1226 1257 -60.021 0.000 0.7378 0.4208 1 1227 1236 -15.995 0.000 0.5520 0.4631 1 1229 1230 -2.016 0.000 0.7509 0.5762 1 1229 1234 -7.081 0.000 0.5686 0.4225 1 1229 1236 -9.985 0.000 0.8055 0.6689 1 1229 1244 -23.076 0.000 0.5783 0.3615 1 1229 1248 -30.097 0.000 0.6970 0.4396 1 1229 1257 -51.107 0.000 0.5498 0.3941 1 1229 1271 -130.063 0.000 0.5876 0.3769 1 1229 1282 -234.161 0.000 0.5126 0.3690 1 1229 1285 -246.161 0.000 0.6047 0.5286 1 1230 1233 -5.005 0.000 0.5695 0.4342 1 1230 1236 -7.969 0.000 0.6005 0.4384 1 1230 1248 -28.081 0.000 0.6015 0.3591 1 1230 1271 -128.047 0.000 0.7123 0.5258 1 1230 1293 -742.406 0.000 0.5559 0.3278 1 1231 1234 -2.016 0.000 0.7234 0.5921 1 1231 1235 -4.031 0.000 0.6004 0.5797 1 1231 1244 -18.011 0.000 0.6395 0.7285 1 1231 1245 -20.959 0.000 0.6028 0.5591 1 1231 1275 -204.115 0.000 0.5163 0.5000 1 1231 1276 -206.131 0.000 0.7979 0.6105 1 1231 1278 -209.140 0.000 0.6374 0.5188 1 1231 1284 -234.161 0.000 0.7588 0.5598 1 1232 1241 -15.995 0.000 0.8107 0.5340 1 1232 1254 -39.012 0.000 0.5429 0.2987 1 1233 1236 -2.964 0.000 0.6001 0.4941 1 1233 1237 -4.163 0.000 0.5177 0.3511 1 1233 1271 -123.042 0.000 0.6793 0.4560 1 1234 1235 -2.015 0.000 0.7315 0.6026 1 1234 1236 -2.904 0.000 0.5541 0.4062 1 1234 1244 -15.995 0.000 0.9676 0.8844 1 1234 1245 -18.943 0.000 0.6869 0.6087 1 1234 1248 -23.016 0.000 0.8083 0.5825 1 1234 1251 -25.979 0.000 0.5153 0.5186 1 1234 1252 -35.970 0.000 0.9052 0.7551 1 1234 1257 -44.026 0.000 0.7106 0.4507 1 1234 1275 -202.099 0.000 0.5337 0.6549 1 1235 1244 -13.980 0.000 0.7338 0.6200 1 1235 1245 -16.928 0.000 0.7959 0.6983 1 1235 1248 -21.001 0.000 0.5251 0.3745 1 1235 1252 -33.955 0.000 0.7303 0.6281 1 1235 1276 -202.100 0.000 0.5881 0.6064 1 1236 1244 -13.091 0.000 0.5400 0.3315 1 1236 1245 -16.039 0.000 0.6393 0.5155 1 1236 1248 -20.112 0.000 0.6332 0.3943 1 1236 1252 -33.066 0.000 0.5103 0.3406 1 1236 1257 -41.122 0.000 0.5238 0.3476 1 1236 1271 -120.078 0.000 0.6381 0.4262 1 1236 1287 -238.373 0.000 0.5077 0.3979 1 1237 1252 -31.867 0.000 0.5238 0.3395 1 1238 1247 -18.101 0.000 0.7567 0.4006 1 1239 1246 -15.994 0.000 0.5930 0.4680 1 1239 1264 -74.924 0.000 0.6705 0.4115 1 1240 1250 -15.965 0.000 0.5101 0.6488 1 1240 1255 -30.930 0.000 0.5013 0.4083 1 1241 1254 -23.017 0.000 0.6278 0.4661 1 1244 1245 -2.948 0.000 0.6428 0.5368 1 1244 1248 -7.021 0.000 0.8089 0.5718 1 1244 1251 -9.984 0.000 0.5266 0.3887 1 1244 1252 -19.975 0.000 0.8254 0.6806 1 1244 1275 -186.104 0.000 0.5653 0.5518 1 1245 1248 -4.073 0.000 0.5142 0.2774 1 1245 1252 -17.027 0.000 0.6700 0.6354 1 1245 1275 -183.156 0.000 0.5993 0.5348 1 1245 1276 -185.172 0.000 0.6726 0.6895 1 1245 1284 -213.202 0.000 0.5102 0.4312 1 1247 1256 -18.101 0.000 0.9473 0.7803 1 1248 1252 -12.954 0.000 0.7607 0.5795 1 1248 1257 -21.010 0.000 0.7361 0.5158 1 1248 1275 -179.083 0.000 0.5608 0.3815 1 1255 1265 -46.108 0.000 0.6427 0.4759 1 1260 1266 -28.990 0.000 0.8051 0.5510 1 1261 1262 -0.073 0.000 0.8408 0.6019 1 1262 1267 -22.054 0.000 0.6370 0.3848 1 1263 1280 -136.125 0.000 0.5067 0.6914 1 1267 1292 -444.284 0.000 0.8591 0.6189 1 1273 1279 -53.974 0.000 0.6698 0.4372 1 1273 1281 -69.948 0.000 0.7843 0.4418 1 1273 1285 -83.985 0.000 0.7706 0.4933 1 1273 1288 -92.984 0.000 0.6488 0.3099 1 1275 1276 -2.016 0.000 0.5593 0.6046 1 1275 1278 -5.025 0.000 0.5873 0.4940 1 1275 1283 -28.030 0.000 0.5659 0.3831 1 1276 1278 -3.009 0.000 0.7528 0.5807 1 1276 1284 -28.030 0.000 0.8823 0.7088 1 1278 1284 -25.021 0.000 0.6958 0.5037 1 1279 1281 -15.974 0.000 0.6956 0.3185 1 1279 1285 -30.011 0.000 0.7813 0.5887 1 1279 1288 -39.010 0.000 0.8748 0.6915 1 1280 1282 -13.978 0.000 0.8037 0.6258 1 1281 1282 -2.037 0.000 0.5712 0.4527 1 1281 1285 -14.037 0.000 0.8409 0.5331 1 1281 1286 -16.017 0.000 0.8549 0.4246 1 1281 1288 -23.036 0.000 0.7076 0.3099 1 1282 1286 -13.980 0.000 0.7892 0.5788 1 1282 1287 -14.197 0.000 0.7095 0.3748 1 1285 1288 -8.999 0.000 0.6802 0.3259 1 1286 1287 -0.217 0.000 0.8432 0.4881 1 1286 1291 -230.238 0.000 0.7494 0.3965 1 1287 1291 -230.021 0.000 0.7818 0.4817 1 1289 1290 -10.043 0.000 0.9343 0.8022 1 nf_output/networking/clustersummary_with_network.tsv0000644000000000000000000050405114616265136022446 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 1 155.07 1 155.07 1429790.0 2.5601 -1 2 1 165.055 0 165.055 11954500.0 3.4620666666666664 84 CCMSLIB00006684248 2.0 specs_ms.mgf MONA.mgf 0.702113 2838.46 0.0 12141.6 6.0 1.98 165.055 0.0 temp/specs_ms.mgf2 1.0 2-METHOXYCINNAMALDEHYDE ESI qTof isolated MoNA MoNA:MoNA036685 M+H 163.075 0.0 1.0 COC1=C(C=CC=C1)/C=C/C=O """InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+""" 3.0 positive MONA 163.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O2 KKVZAVRSVHUSPL-GQCTYLIASA-N KKVZAVRSVHUSPL Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids 3 1 165.091 1 165.091 2473890.0 3.692266666666667 84 4 1 167.034 0 167.034 4584140.0 3.452 178 5 1 169.049 1 169.049 24961500.0 3.500916666666667 -1 6 1 170.118 1 170.118 2139080.0 2.50255 -1 CCMSLIB00011427542 6.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.814319 2000.0 0.0 5535.94 6.0 0.947006 170.118 1.0 temp/specs_ms.mgf6 1.0 unknow LC-ESI Orbitrap Commercial q M+H 171.065 0.0 0.0 3.0 Positive GNPS-LIBRARY 171.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 7 1 173.498 0 173.498 10247000.0 5.625983333333334 -1 8 1 173.498 0 173.498 2423700.0 10.465916666666669 -1 9 1 173.498 0 173.498 4382830.0 6.225216666666666 -1 10 1 173.498 0 173.498 5485620.0 7.0593 -1 11 1 175.039 1 175.039 1484430.0 3.11785 -1 12 1 177.052 0 177.052 2395600.0 2.638883333333333 -1 13 1 177.055 1 177.055 79889000.0 4.7608500000000005 427 14 1 177.091 0 177.091 3028890.0 6.0684 39 15 1 179.07 0 179.07 4289610.0 1.9718666666666669 -1 16 1 179.07 1 179.07 7954740.0 6.015333333333333 27 17 1 179.07 1 179.07 33878800.0 10.41965 281 18 1 180.066 0 180.066 10145400.0 1.9380666666666668 -1 19 1 180.074 0 180.074 670601000.0 5.4358 281 20 1 181.086 1 181.086 2127420.0 1.9218166666666667 27 21 1 182.962 0 182.962 4314640.0 1.046835 477 22 1 185.081 1 185.081 1431190.0 1.4884716666666666 296 23 1 189.055 1 189.055 62755700.0 4.764966666666667 84 24 1 189.055 1 189.055 1449790.0 2.3557166666666665 -1 25 1 191.07 1 191.07 3418470.0 3.697133333333333 -1 26 1 191.07 1 191.07 1791220.0 3.3013 -1 27 1 191.107 1 191.107 2741440.0 3.937083333333333 39 CCMSLIB00010114316 27.0 specs_ms.mgf BERKELEY-LAB.mgf 0.771903 3000.0 0.0 10249.3 6.0 1.979 191.107 1.0 temp/specs_ms.mgf27 1.0 Sinapyl alcohol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 193.086 0.0 1.0 COc1cc(C=CCO)cc(OC)c1O """InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+""" 3.0 Positive BERKELEY-LAB 193.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H14O4 LZFOPEXOUVTGJS-UHFFFAOYSA-N LZFOPEXOUVTGJS Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids 28 1 385.093 2 193.046 2911290.0 3.05095 300 29 1 193.05 0 193.05 2417590.0 2.776183333333333 -1 30 1 193.05 1 193.05 150748000.0 4.7555 178 31 1 193.05 1 193.05 3520780.0 9.420516666666666 84 32 1 193.086 1 193.086 2028050.0 2.8552666666666666 -1 33 1 194.081 0 194.081 11949300.0 5.856166666666667 -1 34 1 195.029 0 195.029 7936170.0 3.450083333333333 178 35 1 195.065 1 195.065 12232300.0 2.794033333333333 84 36 1 200.972 1 200.972 5083500.0 1.042915 477 37 1 405.133 2 203.066 5548040.0 3.617083333333333 -1 38 1 205.05 1 205.05 29149800.0 4.7744 427 39 1 205.05 1 205.05 1920790.0 3.1523666666666665 129 40 1 205.122 1 205.122 5241700.0 5.0635 84 41 1 206.081 1 206.081 1626770.0 5.8649 -1 42 1 207.065 0 207.065 4493990.0 5.06895 -1 43 1 207.174 1 207.174 1716930.0 5.72755 27 44 1 209.044 1 209.044 5485280.0 5.480566666666666 -1 45 1 209.06 0 209.06 4262730.0 5.945366666666667 -1 46 1 209.081 0 209.081 6399610.0 6.083783333333333 -1 47 1 209.117 1 209.117 1758950.0 2.8693833333333334 -1 48 1 211.06 1 211.06 1735070.0 6.335433333333333 300 49 1 211.06 1 211.06 9333480.0 3.4736333333333334 18 50 1 211.133 1 211.133 1895380.0 2.93665 -1 51 1 211.144 1 211.144 1803340.0 2.5891666666666664 310 CCMSLIB00005740735 51.0 specs_ms.mgf MASSBANK.mgf 0.844088 1972.04 0.0 0.0 6.0 0.0 211.144 1.0 temp/specs_ms.mgf51 1.0 Massbank:PR300821 Cyclo(proline-leucine) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1.0 CC(C)CC1N=C(O)C2CCCN2C1=O 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 Amino acids and Peptides 52 1 212.128 1 212.128 1564500.0 2.504833333333333 175 53 1 426.171 2 213.585 2697430.0 5.649983333333334 -1 54 1 215.143 1 215.143 1599440.0 4.53335 -1 55 1 217.05 1 217.05 1510300.0 2.3580166666666664 84 56 1 217.105 1 217.105 1215020.0 10.873666666666669 -1 57 1 217.122 0 217.122 7585750.0 4.0102166666666665 -1 58 1 217.159 1 217.159 1484620.0 2.2250666666666663 141 59 1 219.031 1 219.031 1685310.0 1.1291216666666666 -1 CCMSLIB00010113370 59.0 specs_ms.mgf BERKELEY-LAB.mgf 0.72804 1000.0 0.0 9024.65 6.0 1.959 219.031 1.0 temp/specs_ms.mgf59 1.0 """(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M-H 217.072 0.0 1.0 COC1OC(C(=O)O)C2OC(C)(C)OC12 """InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1""" 3.0 Negative BERKELEY-LAB 217.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H14O6 BTFKDZSYIKUCGF-UHFFFAOYSA-N BTFKDZSYIKUCGF Organic oxygen compounds Organooxygen compounds Ethers 60 1 219.065 1 219.065 2295920.0 3.0496 -1 61 1 219.065 1 219.065 4079470.0 3.98995 -1 CCMSLIB00003138592 61.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.756652 6812.41 0.0 506.408 6.0 0.110992 219.065 1.0 temp/specs_ms.mgf61 1.0 Spectral Match to 2,6-Di-tert-butyl-4-hydroxymethylphenol from NIST14 ESI HCD Isolated Data from Maria Maansson Data deposited by marjo M+H-H2O 219.176 0.0 1.0 88266 3.0 Positive GNPS-NIST14-MATCHES 219.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 62 1 219.174 1 219.174 1453360.0 7.462716666666666 -1 63 1 220.097 0 220.097 3416170.0 5.568016666666667 -1 64 1 220.097 0 220.097 3311340.0 5.680750000000001 -1 65 1 221.044 1 221.044 40246900.0 4.770316666666667 -1 66 1 221.078 1 221.078 24365900.0 1.98365 -1 67 1 221.078 1 221.078 9586680.0 2.031016666666667 -1 68 1 221.079 1 221.079 2196150.0 1.9357833333333327 -1 69 1 444.181 2 222.59 5942760.0 5.648183333333334 -1 70 1 223.06 1 223.06 3341090.0 6.17235 -1 71 1 223.096 1 223.096 5976170.0 3.36365 407 72 1 224.128 1 224.128 4447110.0 4.26175 3 73 1 225.112 1 225.112 3080680.0 5.90845 192 74 1 226.18 1 226.18 3329780.0 4.867166666666666 184 CCMSLIB00010118199 74.0 specs_ms.mgf BERKELEY-LAB.mgf 0.75966 1000.0 0.0 4331.71 7.0 0.984009 226.18 1.0 temp/specs_ms.mgf74 1.0 2-heptylhexanedioic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.164 0.0 1.0 CCCCCCCC(CCCC(=O)O)C(=O)O """InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)""" 3.0 Positive BERKELEY-LAB 227.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H24O4 BXXCVHNCCFZMSE-UHFFFAOYSA-N BXXCVHNCCFZMSE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids 75 1 227.091 0 227.091 5034250.0 3.168883333333333 296 76 1 227.107 1 227.107 36014700.0 4.773033333333333 -1 77 1 227.128 0 227.128 2844800.0 3.1918 296 78 1 227.128 1 227.128 2460240.0 3.14355 -1 79 1 228.196 1 228.196 1614950.0 5.3227 -1 CCMSLIB00012254879 79.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.915067 975.19 0.0 8.7595 8.0 0.0019989 228.196 1.0 temp/specs_ms.mgf79 1.0 Vitamin E acetate LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+2H]+2 228.198 472.392 1.0 CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C """InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1""" ZAKOWWREFLAJOT-CEFNRUSXSA-N 1.0 Positive CMMC-REFRAME-POSITIVE-LIBRARY 228.198 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52O3 ZAKOWWREFLAJOT-UHFFFAOYSA-N ZAKOWWREFLAJOT Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids 80 1 230.139 1 230.139 1583420.0 2.511 175 81 1 230.248 1 230.248 2080380.0 5.977833333333334 35 82 1 231.065 1 231.065 3550120.0 3.61845 -1 83 1 231.138 0 231.138 5914320.0 5.445883333333333 65 84 1 231.138 0 231.138 27707700.0 4.636266666666667 -1 85 1 233.081 0 233.081 2324350.0 2.7522 -1 86 1 233.154 1 233.154 8671870.0 4.521366666666666 64 87 1 233.154 0 233.154 2122130.0 3.699433333333333 3 88 1 235.046 0 235.046 11531200.0 4.1241 64 89 1 235.06 0 235.06 5645060.0 2.351116666666667 64 90 1 235.096 0 235.096 5605890.0 2.841416666666667 207 91 1 235.133 0 235.133 13246200.0 4.020333333333333 64 92 1 235.144 1 235.144 1579480.0 1.0534016666666666 64 93 1 235.144 1 235.144 6882260.0 3.346483333333333 207 94 1 235.144 0 235.144 10512900.0 5.730983333333333 99 CCMSLIB00004709698 94.0 specs_ms.mgf MONA.mgf 0.823734 1940.65 0.0 106.345 8.0 0.0250092 235.144 0.0 temp/specs_ms.mgf94 1.0 Curcumenol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF018635 [M+H]+ 235.169 0.0 1.0 CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 3.0 positive MONA 235.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O2 ISFMXVMWEWLJGJ-UHFFFAOYSA-N ISFMXVMWEWLJGJ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids 95 1 235.144 0 235.144 14042100.0 4.91015 -1 96 1 235.169 1 235.169 13575200.0 3.818733333333333 99 CCMSLIB00004709698 96.0 specs_ms.mgf MONA.mgf 0.755287 6287.57 0.0 0.0 7.0 0.0 235.169 1.0 temp/specs_ms.mgf96 1.0 Curcumenol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF018635 [M+H]+ 235.169 0.0 1.0 CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 3.0 positive MONA 235.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O2 ISFMXVMWEWLJGJ-UHFFFAOYSA-N ISFMXVMWEWLJGJ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids 97 1 236.092 0 236.092 6184990.0 5.1169 225 98 1 237.076 0 237.076 2301880.0 3.3114833333333333 18 99 1 238.107 1 238.107 2503830.0 3.1145666666666667 225 100 1 239.091 1 239.091 1579090.0 2.7320333333333333 407 101 1 243.069 1 243.069 3474890.0 4.358666666666666 -1 102 1 243.211 1 243.211 1672170.0 7.523666666666667 346 103 1 245.084 0 245.084 14016600.0 4.005466666666667 -1 104 1 245.117 1 245.117 7738110.0 3.4809666666666668 65 105 1 245.128 1 245.128 1694920.0 3.1107 310 CCMSLIB00000007132 105.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.919181 988.073 0.0 0.0 7.0 0.0 245.128 1.0 temp/specs_ms.mgf105 1.0 cyclo(L-Phe-D-Pro) DI-ESI qTof Isolated Keyzers R Keyzers M+H 245.128 244.121 1.0 32021-26-4 3.0 Positive GNPS-LIBRARY 245.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Human:Urine[Sample Type Detected] 106 1 246.149 0 246.149 41952900.0 9.295083333333334 141 107 1 246.222 1 246.222 2899680.0 7.253666666666667 182 108 1 246.553 0 246.553 42168900.0 4.1155333333333335 134 109 1 247.06 1 247.06 2726270.0 3.1391666666666667 225 110 1 247.133 1 247.133 4410450.0 3.910383333333333 345 111 1 493.259 2 247.129 2817020.0 10.486183333333337 -1 112 1 247.167 1 247.167 2547640.0 10.098566666666668 345 113 1 249.112 1 249.112 3392050.0 5.070316666666667 101 114 1 249.148 1 249.148 15127700.0 4.224216666666667 69 115 1 249.148 0 249.148 2824280.0 3.39515 3 116 1 249.148 0 249.148 2569190.0 4.583 3 117 1 250.144 1 250.144 4339200.0 3.34785 -1 118 1 250.216 1 250.216 8022070.0 4.84515 30 119 1 251.091 1 251.091 1943540.0 8.080333333333334 -1 120 1 251.128 1 251.128 12882500.0 3.529033333333333 523 121 1 251.164 1 251.164 1882590.0 2.7549166666666665 109 CCMSLIB00000855230 121.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.784025 6162.72 0.0 0.0 7.0 0.0 251.164 1.0 temp/specs_ms.mgf121 1.0 NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 251.164 250.157 1.0 C[C@H]1[C@H](O)CC\C2=C\[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12+,13+,14+,15-/m0/s1 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 251.164 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H22O3 CHWPMFMUQATVNK-ARYYTZDLSA-N CHWPMFMUQATVNK Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids 122 1 251.164 1 251.164 6895860.0 3.3813 -1 123 1 252.121 1 252.121 3001390.0 2.5562166666666664 60 124 1 252.121 1 252.121 2363480.0 2.5087 276 125 1 252.159 1 252.159 3085170.0 3.185783333333333 -1 126 1 252.232 1 252.232 2728020.0 5.08905 30 127 1 253.071 1 253.071 7713500.0 3.909033333333333 84 128 1 253.071 1 253.071 1467410.0 2.8609666666666667 64 129 1 255.102 1 255.102 49297300.0 4.768016666666667 -1 130 1 256.263 1 256.263 1386290.0 9.248733333333332 19 131 1 257.154 1 257.154 4428590.0 6.953183333333333 156 132 1 257.19 1 257.19 4266030.0 4.152333333333333 -1 133 1 258.279 1 258.279 1318610.0 6.770366666666666 35 134 1 259.06 1 259.06 12565800.0 4.792866666666667 -1 CCMSLIB00011430539 134.0 specs_ms.mgf ELIXDB-LICHEN-DATABASE.mgf 0.885607 2000.0 0.0 3.88742 8.0 0.00100708 259.06 1.0 temp/specs_ms.mgf134 1.0 Alternariol LC-ESI Orbitrap Isolated Chooi J Bracegirdle M+H 259.061 258.053 1.0 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 2.0 Positive ELIXDB-LICHEN-DATABASE 259.061 UPDATE-SINGLE-ANNOTATED-SILVER Silver C14H10O5 CEBXXEKPIIDJHL-UHFFFAOYSA-N CEBXXEKPIIDJHL Coumarins Isocoumarins Shikimates and Phenylpropanoids 135 1 259.097 1 259.097 5508090.0 3.378 355 136 1 259.133 1 259.133 2017860.0 3.944533333333333 -1 137 1 259.206 1 259.206 4323960.0 6.055816666666667 -1 138 1 261.076 1 261.076 1681680.0 2.255183333333333 -1 139 1 261.112 1 261.112 1385800.0 3.241 -1 140 1 261.112 1 261.112 2483280.0 3.9813666666666654 -1 141 1 261.112 1 261.112 17504200.0 4.920266666666667 -1 142 1 261.221 1 261.221 2595920.0 6.500649999999999 346 143 1 262.144 1 262.144 6107090.0 5.835416666666666 -1 144 1 262.144 0 262.144 23087700.0 8.37795 254 145 1 263.091 0 263.091 1647650.0 2.816616666666667 496 146 1 263.091 0 263.091 3244450.0 4.558216666666667 3 147 1 263.128 1 263.128 12352100.0 3.6427 288 148 1 263.128 0 263.128 2811700.0 4.531983333333333 3 149 1 263.128 0 263.128 3904410.0 4.335466666666666 -1 150 1 263.128 1 263.128 10928100.0 3.897666666666667 -1 151 1 263.128 1 263.128 37447400.0 7.09625 -1 152 1 263.237 0 263.237 2785260.0 7.745766666666666 -1 153 1 265.107 1 265.107 2055550.0 2.807666666666667 -1 154 1 265.107 1 265.107 8035630.0 3.7797833333333335 -1 155 1 265.143 1 265.143 3934650.0 3.723683333333333 -1 156 1 265.143 1 265.143 4488400.0 4.51025 3 157 1 265.253 1 265.253 2658790.0 10.2792 184 CCMSLIB00010125664 157.0 specs_ms.mgf BERKELEY-LAB.mgf 0.731219 1000.0 0.0 0.0 7.0 0.0 265.253 1.0 temp/specs_ms.mgf157 1.0 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/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,(H,19,20)/b10-9-""" 3.0 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 158 1 267.086 1 267.086 2053690.0 5.67235 3 159 1 267.123 1 267.123 4750940.0 3.577366666666667 35 160 1 267.159 1 267.159 1507430.0 2.8586666666666667 3 161 1 267.159 1 267.159 5421640.0 3.4110666666666662 109 162 1 267.159 1 267.159 7370680.0 3.543766666666667 523 163 1 268.118 1 268.118 2031940.0 2.7343166666666665 -1 164 1 269.136 1 269.136 1924470.0 2.946533333333333 139 165 1 271.096 1 271.096 1371930.0 3.061033333333333 85 166 1 271.13 1 271.13 2436980.0 4.948083333333333 264 167 1 271.169 1 271.169 12682400.0 4.206733333333333 -1 168 1 272.201 1 272.201 1376320.0 7.016516666666666 -1 169 1 273.076 1 273.076 2955490.0 5.988966666666667 -1 CCMSLIB00006407725 169.0 specs_ms.mgf BMDMS-NP.mgf 0.750074 3850.89 0.0 14.6397 7.0 0.0039978 273.076 1.0 temp/specs_ms.mgf169 1.0 Alternariol monomethylether ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 273.08 272.068 1.0 O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 1.0 Positive BMDMS-NP 273.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 LCSDQFNUYFTXMT-UHFFFAOYSA-N LCSDQFNUYFTXMT Coumarins Isocoumarins Shikimates and Phenylpropanoids 170 1 273.112 1 273.112 1657260.0 3.43315 65 171 1 273.146 1 273.146 1883060.0 3.2887166666666667 264 172 1 273.146 1 273.146 5689750.0 3.742166666666667 -1 173 1 273.146 1 273.146 7785740.0 3.6906 65 174 1 273.185 0 273.185 19929800.0 4.417050000000001 65 175 1 274.144 1 274.144 2211850.0 5.874866666666667 233 176 1 274.217 1 274.217 2940790.0 7.260816666666667 182 177 1 274.274 0 274.274 3295770.0 5.545116666666667 92 CCMSLIB00005761025 177.0 specs_ms.mgf MASSBANK.mgf 0.791533 1687.66 0.0 0.0 6.0 0.0 274.274 0.0 temp/specs_ms.mgf177 1.0 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1.0 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3.0 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 178 1 275.091 1 275.091 3181950.0 3.969933333333333 -1 179 1 275.091 0 275.091 6853000.0 5.065799999999999 69 180 1 275.128 0 275.128 6273870.0 5.28335 -1 181 1 275.128 0 275.128 5020580.0 4.962383333333333 -1 182 1 275.201 1 275.201 9576230.0 4.135416666666667 533 CCMSLIB00000213523 182.0 specs_ms.mgf MASSBANK.mgf 0.889575 7492.72 0.0 6955.73 8.0 1.901 275.201 1.0 temp/specs_ms.mgf182 1.0 Massbank:FFF00246 Androsterone ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M-H2O+H]+ 273.3 0.0 1.0 53-41-8 OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1 1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 3.0 Positive MASSBANK 273.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H30O2 QGXBDMJGAMFCBF-UHFFFAOYSA-N QGXBDMJGAMFCBF Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids|Cholane steroids Terpenoids 183 1 276.16 1 276.16 7777020.0 5.1793 77 184 1 276.232 0 276.232 5294370.0 5.238166666666667 30 185 1 276.232 1 276.232 11540300.0 7.844966666666666 46 CCMSLIB00003136308 185.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.849077 1000.0 0.0 3549.61 8.0 0.984009 276.232 1.0 temp/specs_ms.mgf185 1.0 Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 277.216 294.22 1.0 54232596 CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ 3.0 Positive GNPS-NIST14-MATCHES 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O3 LUZSWWYKKLTDHU-ZJHFMPGASA-N LUZSWWYKKLTDHU Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates|Octadecanoids Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids Fatty acids 186 1 277.071 1 277.071 1612610.0 2.8537000000000003 144 187 1 277.107 0 277.107 9295520.0 3.832033333333333 21 188 1 277.107 0 277.107 26779800.0 5.053416666666666 101 189 1 277.107 0 277.107 2253190.0 8.403133333333333 288 190 1 277.217 1 277.217 4425280.0 5.028833333333334 101 191 1 277.216 1 277.216 9704490.0 4.40285 46 CCMSLIB00003137023 191.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.785715 15376.3 0.0 0.0 6.0 0.0 277.216 1.0 temp/specs_ms.mgf191 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 192 1 278.11 0 278.11 27668200.0 5.060266666666666 101 193 1 278.248 0 278.248 16824400.0 5.191216666666667 30 194 1 279.123 1 279.123 2454520.0 3.238716666666667 -1 195 1 279.123 1 279.123 38345900.0 3.9886 -1 196 1 279.232 1 279.232 3994940.0 6.473583333333334 46 CCMSLIB00006581638 196.0 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.848647 10713.8 0.0 0.0 9.0 0.0 279.232 1.0 temp/specs_ms.mgf196 1.0 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 197 1 279.251 0 279.251 13723900.0 5.516 30 198 1 279.251 0 279.251 62446400.0 5.780216666666666 -1 199 1 280.003 1 280.003 2851500.0 1.9559833333333327 140 200 1 280.264 1 280.264 16137600.0 5.454533333333333 30 201 1 281.102 1 281.102 2227600.0 2.8217 496 202 1 281.138 0 281.138 5532330.0 2.953883333333333 3 203 1 281.138 1 281.138 14589400.0 5.542383333333333 30 204 1 281.138 1 281.138 151507000.0 3.8554166666666654 3 205 1 281.248 1 281.248 2081770.0 7.637816666666667 184 CCMSLIB00006581640 205.0 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.734216 2000.0 0.0 3.47226 9.0 0.000976562 281.248 1.0 temp/specs_ms.mgf205 1.0 linoleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 281.247 280.24 1.0 CCCCC\C=C/C\C=C/CCCCCCCC(O)=O """InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-""" OYHQOLUKZRVURQ-HZJYTTRNSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 281.247 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 206 1 281.267 0 281.267 11900300.0 5.682116666666667 3 207 1 282.142 0 282.142 922512000.0 2.971983333333333 3 208 1 282.243 1 282.243 4200580.0 5.030183333333333 -1 209 1 283.049 1 283.049 1796360.0 1.966 10 210 1 283.154 1 283.154 3852550.0 2.93435 3 211 1 283.263 0 283.263 3347400.0 10.268966666666667 184 CCMSLIB00010124438 211.0 specs_ms.mgf BERKELEY-LAB.mgf 0.848249 1895.32 0.0 6937.98 6.0 1.979 283.263 0.0 temp/specs_ms.mgf211 1.0 Monomyristin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 285.242 0.0 1.0 CCCCCCCCCCCCCC(=O)OCC(O)CO """InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3""" 3.0 Positive BERKELEY-LAB 285.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H34O4 DCBSHORRWZKAKO-UHFFFAOYSA-N DCBSHORRWZKAKO Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids 212 1 284.258 1 284.258 3079650.0 5.311133333333333 30 213 1 284.295 0 284.295 2947770.0 10.242383333333333 19 214 1 285.11 1 285.11 2007960.0 6.808566666666667 535 215 1 286.107 1 286.107 1965480.0 6.273933333333333 -1 216 1 287.092 0 287.092 1889050.0 3.0596666666666668 144 217 1 287.091 1 287.091 3248540.0 4.493616666666667 -1 218 1 287.092 1 287.092 14459200.0 3.07555 236 219 1 287.126 1 287.126 3440600.0 6.101299999999999 -1 220 1 288.095 0 288.095 23886200.0 3.06835 144 221 1 288.29 0 288.29 2997290.0 5.592983333333334 92 CCMSLIB00004695674 221.0 specs_ms.mgf MONA.mgf 0.88669 5854.64 0.0 4099.44 7.0 1.177 288.29 0.0 temp/specs_ms.mgf221 1.0 salicin ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004611 [M+H]+ 287.113 0.0 1.0 OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 3.0 positive MONA 287.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids 222 1 289.107 0 289.107 5789180.0 3.5702333333333334 144 223 1 289.107 1 289.107 30190000.0 3.6058 144 224 1 289.107 1 289.107 2617350.0 3.02505 -1 225 1 289.107 0 289.107 11022800.0 3.48235 -1 226 1 289.107 1 289.107 23437100.0 3.4163666666666668 -1 227 1 289.141 0 289.141 11632400.0 3.4064666666666668 -1 228 1 289.141 1 289.141 1318610.0 2.5449833333333336 -1 229 1 289.141 0 289.141 1857600.0 3.2471666666666668 26 230 1 289.141 1 289.141 4216080.0 5.34855 233 231 1 289.18 0 289.18 4893370.0 4.185183333333333 -1 232 1 290.212 0 290.212 15627100.0 4.934816666666666 -1 233 1 291.123 1 291.123 2455880.0 3.2242 29 CCMSLIB00000852998 233.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.74951 35573.7 0.0 0.0 9.0 0.0 291.123 1.0 temp/specs_ms.mgf233 1.0 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 291.123 290.115 1.0 21178-57-4 CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 291.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18O5 AVIRMQMUBGNCKS-GQCTYLIASA-N AVIRMQMUBGNCKS Macrolides Zearalenones Polyketides 234 1 291.123 1 291.123 3809740.0 4.5391 150 235 1 291.123 1 291.123 5585520.0 3.949516666666667 69 236 1 291.123 1 291.123 20366600.0 4.084216666666666 134 237 1 291.196 0 291.196 53808600.0 4.415166666666667 29 CCMSLIB00004692097 237.0 specs_ms.mgf MONA.mgf 0.810626 3000.0 0.0 6624.82 11.0 1.94199 291.196 0.0 temp/specs_ms.mgf237 1.0 curvularin ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001034 [M+H]+ 293.138 0.0 1.0 CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3 3.0 positive MONA 293.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H20O5 VDUIGYAPSXCJFC-UHFFFAOYSA-N VDUIGYAPSXCJFC Macrolides Zearalenones Polyketides 238 1 292.154 0 292.154 60655600.0 4.885533333333333 134 239 1 292.163 1 292.163 1591510.0 2.706783333333333 -1 240 1 292.191 1 292.191 39241100.0 4.249 3 241 1 292.191 1 292.191 3879280.0 9.291616666666666 -1 242 1 292.227 1 292.227 2429350.0 7.240966666666667 56 243 1 292.227 0 292.227 5384740.0 5.338216666666667 46 244 1 292.264 1 292.264 4502880.0 5.7606 -1 245 1 293.102 1 293.102 16292100.0 4.061383333333334 69 246 1 293.102 1 293.102 11070900.0 3.9624333333333337 30 247 1 293.102 1 293.102 1780040.0 7.484833333333333 -1 248 1 293.138 1 293.138 32898100.0 4.9755666666666665 -1 249 1 293.139 1 293.139 2797640.0 6.94495 -1 250 1 293.172 1 293.172 1690140.0 2.189716666666667 46 251 1 293.212 1 293.212 14611600.0 4.146766666666667 46 CCMSLIB00004713902 251.0 specs_ms.mgf MONA.mgf 0.746056 7062.81 0.0 119.366 6.0 0.0350037 293.212 1.0 temp/specs_ms.mgf251 1.0 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0�,�?.0?,?]hexadecan-5-ol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF022839 [M+H]+ 293.247 0.0 1.0 CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3 InChI=1S/C19H32O2/c1-17-7-3-8-18(2,21)15(17)6-9-19-10-13(4-5-16(17)19)14(11-19)12-20/h13-16,20-21H,3-12H2,1-2H3 3.0 positive MONA 293.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H32O2 LZAZGDZVFQSCFO-UHFFFAOYSA-N LZAZGDZVFQSCFO Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Norkaurane diterpenoids Terpenoids 252 1 294.243 1 294.243 6975410.0 3.82195 30 253 1 294.243 0 294.243 3807050.0 7.817183333333333 40 254 1 294.279 1 294.279 3598260.0 6.125249999999999 -1 255 1 295.118 1 295.118 43261800.0 5.0589 101 256 1 295.227 1 295.227 6795670.0 4.487816666666666 46 CCMSLIB00004695593 256.0 specs_ms.mgf MONA.mgf 0.721634 7096.63 0.0 6143.75 6.0 1.82501 295.227 1.0 temp/specs_ms.mgf256 1.0 Luvangetin ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004530 [M+K]+ 297.052 0.0 1.0 COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2 InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3 3.0 positive MONA 297.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O4 XYPWCJWXFYYGPA-UHFFFAOYSA-N XYPWCJWXFYYGPA Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins Coumarins Pyranocoumarins|Simple coumarins Shikimates and Phenylpropanoids 257 1 295.227 0 295.227 19600200.0 5.048916666666667 101 258 1 296.222 0 296.222 4917790.0 3.7097 -1 259 1 296.259 1 296.259 2918240.0 3.9357166666666665 30 260 1 297.133 1 297.133 4962580.0 3.693633333333333 -1 261 1 297.133 1 297.133 2231550.0 3.0482333333333336 3 262 1 297.243 1 297.243 1742480.0 6.4862 344 CCMSLIB00003135278 262.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.706352 3602.7 0.0 10.1643 7.0 0.00302124 297.243 1.0 temp/specs_ms.mgf262 1.0 Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 297.24 296.235 1.0 948310687 CCCCCC1C(O1)C/C=C\CCCCCCCC(=O)O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- 3.0 Positive GNPS-NIST14-MATCHES 297.24 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O3 CCPPLLJZDQAOHD-FLIBITNWSA-N CCPPLLJZDQAOHD Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Epoxy fatty acids Fatty acids 263 1 298.014 1 298.014 2212560.0 1.9874833333333333 140 264 1 298.274 1 298.274 21993400.0 5.6329 30 265 1 298.274 1 298.274 3018010.0 5.854816666666666 -1 266 1 299.126 1 299.126 2279210.0 4.51565 46 267 1 299.128 0 299.128 71324300.0 5.394733333333334 116 CCMSLIB00012271595 267.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.716077 999.999 0.0 3226.41 6.0 0.962006 299.128 0.0 temp/specs_ms.mgf267 1.0 Pipofezine LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+H]+ 298.166 297.159 1.0 CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 """InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3""" SDYYIRPAZHJOLM-UHFFFAOYSA-N 1.0 Positive CMMC-REFRAME-POSITIVE-LIBRARY 298.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H19N5O SDYYIRPAZHJOLM-UHFFFAOYSA-N SDYYIRPAZHJOLM Organic nitrogen compounds Organonitrogen compounds Amines Alkaloids 268 1 299.183 1 299.183 3251090.0 5.935433333333333 264 269 1 300.29 1 300.29 1633400.0 8.77215 30 CCMSLIB00003134732 269.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.886198 1983.95 0.0 3.3537 7.0 0.00100708 300.29 1.0 temp/specs_ms.mgf269 1.0 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 300.289 299.282 1.0 544310 CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H37NO2 HXYVTAGFYLMHSO-UHFFFAOYSA-N HXYVTAGFYLMHSO Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 270 1 301.105 1 301.105 15338000.0 5.207133333333333 -1 271 1 301.105 1 301.105 2568460.0 4.9189 -1 272 1 301.105 1 301.105 8273120.0 5.15825 -1 273 1 301.105 1 301.105 2206370.0 5.757499999999999 -1 274 1 301.144 1 301.144 1654250.0 1.9543333333333333 181 275 1 302.306 1 302.306 2403510.0 6.320633333333333 92 CCMSLIB00005766726 275.0 specs_ms.mgf MASSBANK.mgf 0.890165 1000.0 0.0 3.33134 8.0 0.00100708 302.306 1.0 temp/specs_ms.mgf275 1.0 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1.0 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3.0 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 276 1 303.084 1 303.084 1257380.0 2.8342 -1 277 1 303.084 1 303.084 3746790.0 3.55115 -1 278 1 303.085 0 303.085 1637710.0 3.0644666666666667 -1 279 1 303.086 1 303.086 1923670.0 3.0307166666666663 -1 280 1 303.087 0 303.087 1604450.0 3.4275666666666664 289 281 1 303.123 1 303.123 1688470.0 6.759766666666667 -1 282 1 303.157 1 303.157 5338960.0 4.491333333333333 402 283 1 304.155 1 304.155 3183110.0 5.080316666666667 -1 284 1 304.191 1 304.191 7042760.0 4.8772 182 285 1 304.285 1 304.285 8143710.0 6.02725 110 286 1 304.3 0 304.3 5763180.0 6.784816666666667 -1 287 1 305.102 1 305.102 14157800.0 3.0793166666666663 144 288 1 305.102 1 305.102 40242400.0 3.3736166666666665 81 289 1 305.136 1 305.136 24282700.0 3.61385 233 290 1 305.136 1 305.136 3370610.0 3.71865 -1 291 1 305.136 1 305.136 3861870.0 4.298616666666666 -1 292 1 306.106 0 306.106 35914600.0 3.06675 144 293 1 306.17 1 306.17 3527950.0 5.54375 18 294 1 306.207 0 306.207 3083610.0 5.137166666666667 40 295 1 306.279 1 306.279 1953890.0 6.342583333333334 30 296 1 307.118 1 307.118 3952390.0 3.019766666666667 236 297 1 307.118 1 307.118 1663130.0 2.458366666666667 26 298 1 307.118 1 307.118 9702870.0 3.1222833333333333 -1 299 1 307.118 0 307.118 3982130.0 3.597033333333333 144 300 1 307.118 1 307.118 11648600.0 4.619616666666667 -1 301 1 307.118 0 307.118 8893400.0 4.669733333333334 411 302 1 307.152 1 307.152 21611000.0 3.8509666666666655 26 303 1 307.191 1 307.191 19474200.0 4.191966666666667 46 304 1 308.121 1 308.121 24737000.0 3.615733333333333 144 305 1 308.122 0 308.122 194610000.0 3.502283333333333 -1 306 1 308.222 0 308.222 42966200.0 3.781566666666667 30 307 1 308.222 1 308.222 1942970.0 7.270416666666667 505 308 1 308.259 1 308.259 4798860.0 5.484583333333333 -1 309 1 309.097 0 309.097 4365210.0 4.54685 -1 310 1 309.133 1 309.133 2801870.0 3.2129 316 CCMSLIB00000853000 310.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.70999 6501.6 0.0 3193.29 7.0 0.984009 309.133 1.0 temp/specs_ms.mgf310 1.0 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 308.149 290.115 1.0 21178-57-4 CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 308.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18O5 AVIRMQMUBGNCKS-GQCTYLIASA-N AVIRMQMUBGNCKS Macrolides Zearalenones Polyketides 311 1 309.17 1 309.17 3546190.0 5.0877 192 312 1 309.206 1 309.206 6621840.0 4.396516666666667 411 313 1 310.202 0 310.202 20395900.0 4.2632 3 314 1 310.238 1 310.238 8061700.0 3.8119666666666654 30 315 1 310.238 1 310.238 2270150.0 7.852283333333333 -1 316 1 310.274 1 310.274 9384900.0 5.6777500000000005 30 317 1 311.113 0 311.113 5185520.0 4.469983333333333 -1 318 1 311.113 1 311.113 3109450.0 3.9518166666666654 101 319 1 311.164 1 311.164 3800200.0 5.910733333333334 114 320 1 311.222 1 311.222 16774200.0 4.145416666666667 46 CCMSLIB00004715189 320.0 specs_ms.mgf MONA.mgf 0.833302 2720.65 0.0 0.0 6.0 0.0 311.222 1.0 temp/specs_ms.mgf320 1.0 (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF024126 [M+H]+ 311.222 0.0 1.0 CC(=O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)C2[C@@H](O)[C@H](O)[C@@]1(C)O InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14?,15+,17-,18+/m1/s1 3.0 positive MONA 311.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O4 GUVJPXABQYFWPD-GSZDNMEJSA-N GUVJPXABQYFWPD Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Diterpenoids Labdane diterpenoids Terpenoids 321 1 311.993 1 311.993 1377190.0 2.7671833333333336 -1 322 1 312.144 1 312.144 2945770.0 5.078966666666667 101 323 1 312.254 1 312.254 2743200.0 7.0038 46 324 1 312.29 1 312.29 5582020.0 6.038616666666667 30 325 1 313.105 1 313.105 6732510.0 4.272016666666668 46 326 1 313.105 1 313.105 231622000.0 4.7496 60 327 1 313.144 0 313.144 87605100.0 5.392433333333333 116 328 1 313.238 1 313.238 8241560.0 4.405133333333334 46 CCMSLIB00004698035 328.0 specs_ms.mgf MONA.mgf 0.802701 1847.84 0.0 6325.46 6.0 1.99399 313.238 1.0 temp/specs_ms.mgf328 1.0 5-(8,11,14-pentadecatrienyl)resorcinol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF006972 [M+H]+ 315.232 0.0 1.0 C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- 3.0 positive MONA 315.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O2 OOXBEOHCOCMKAC-UTOQUPLUSA-N OOXBEOHCOCMKAC Benzenoids Phenols Benzenediols Aromatic polyketides Catechols with side chains Polyketides 329 1 313.274 1 313.274 1361930.0 8.125066666666667 113 330 1 314.209 1 314.209 2106460.0 7.28145 142 331 1 315.065 1 315.065 5376490.0 7.139633333333333 -1 332 1 315.121 1 315.121 6277660.0 4.974216666666666 181 333 1 315.123 1 315.123 5417360.0 3.803233333333333 85 334 1 315.159 1 315.159 1704880.0 1.9520333333333333 181 335 1 315.193 0 315.193 13560500.0 6.471916666666667 181 336 1 315.193 1 315.193 2008580.0 7.913916666666666 -1 337 1 315.232 1 315.232 1892260.0 8.9637 184 338 1 316.286 0 316.286 20299100.0 6.577566666666667 92 CCMSLIB00004717138 338.0 specs_ms.mgf MONA.mgf 0.731042 999.998 0.0 3066.87 6.0 0.972992 316.286 0.0 temp/specs_ms.mgf338 1.0 Dehydroabietamide ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF026075 [M+NH4]+ 317.259 0.0 1.0 CC(C)c1ccc2c(c1)CCC1C(C)(C(=N)O)CCCC21C InChI=1S/C20H29NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,21,22) 3.0 positive MONA 317.259 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H29NO AKKQGFKWEDCWJK-UHFFFAOYSA-N AKKQGFKWEDCWJK Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Abietane diterpenoids Terpenoids 339 1 316.321 1 316.321 1675280.0 6.333733333333333 92 CCMSLIB00004716392 339.0 specs_ms.mgf MONA.mgf 0.871992 7726.99 0.0 2695.6 6.0 0.85498 316.321 1.0 temp/specs_ms.mgf339 1.0 Sodium Tetradecyl Sulfate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF025329 [M+H]+ 317.176 0.0 1.0 CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 3.0 positive MONA 317.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UPUIQOIQVMNQAP-UHFFFAOYSA-M UPUIQOIQVMNQAP Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters 340 1 317.1 1 317.1 4944520.0 5.093916666666667 -1 341 1 317.1 1 317.1 2662630.0 5.0389333333333335 -1 342 1 317.115 0 317.115 3567200.0 1.985933333333333 -1 343 1 317.136 1 317.136 12960500.0 3.93175 -1 344 1 317.137 1 317.137 7928430.0 3.986783333333333 -1 345 1 317.137 1 317.137 3123650.0 4.927733333333333 -1 346 1 317.139 1 317.139 5826930.0 3.750883333333333 85 347 1 317.209 1 317.209 1424400.0 7.710716666666666 139 348 1 317.209 1 317.209 17361500.0 7.02865 22 349 1 317.209 1 317.209 1821510.0 7.95905 -1 350 1 317.209 1 317.209 5941360.0 6.97375 60 351 1 317.211 1 317.211 1475310.0 5.264883333333333 -1 352 1 317.211 1 317.211 3044660.0 5.5831 -1 353 1 318.301 1 318.301 5641810.0 6.377066666666667 285 CCMSLIB00003134993 353.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.885114 1000.0 0.0 3.16393 8.0 0.00100708 318.301 1.0 temp/specs_ms.mgf353 1.0 Spectral Match to Phytosphingosine from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 318.3 317.293 1.0 554621 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 318.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO3 AERBNCYCJBRYDG-KSZLIROESA-N AERBNCYCJBRYDG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids 354 1 319.116 1 319.116 15096600.0 3.81645 233 355 1 319.116 1 319.116 5698740.0 4.058083333333333 142 356 1 319.152 1 319.152 9000250.0 3.6794166666666666 9 357 1 319.152 1 319.152 8189270.0 3.575083333333333 -1 358 1 319.225 1 319.225 12478500.0 7.53855 -1 359 1 319.225 1 319.225 1533040.0 7.483466666666667 -1 360 1 639.229 2 320.114 10234000.0 3.533666666666667 -1 361 1 639.269 2 320.134 14522300.0 2.983883333333333 359 362 1 320.15 1 320.15 1480740.0 6.476299999999999 164 363 1 320.15 1 320.15 2509880.0 5.770416666666667 -1 364 1 320.15 1 320.15 2376020.0 5.822616666666667 18 365 1 320.185 0 320.185 25387900.0 5.861816666666667 18 366 1 320.186 1 320.186 2685470.0 4.946716666666666 505 367 1 321.097 0 321.097 4447260.0 3.02205 117 368 1 321.11 1 321.11 5455420.0 3.6558833333333336 -1 369 1 321.131 1 321.131 123032000.0 3.846533333333333 -1 370 1 321.131 1 321.131 2138740.0 3.14935 -1 371 1 321.131 1 321.131 34687900.0 3.903533333333333 320 372 1 321.17 1 321.17 4543800.0 4.858483333333334 -1 373 1 321.243 1 321.243 1460170.0 10.250366666666668 -1 374 1 321.258 1 321.258 3570570.0 7.099566666666666 -1 375 1 322.129 1 322.129 7124360.0 3.415016666666667 355 376 1 322.165 1 322.165 6112880.0 4.048 87 377 1 322.165 1 322.165 4133940.0 5.19825 164 378 1 322.202 1 322.202 4738660.0 4.888633333333333 56 379 1 322.275 1 322.275 2110770.0 9.6483 344 CCMSLIB00004701311 379.0 specs_ms.mgf MONA.mgf 0.702635 929.582 0.0 3040.92 6.0 0.983002 322.275 1.0 temp/specs_ms.mgf379 1.0 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF010248 [M+H]+ 323.258 0.0 1.0 C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14?,16-,17+,19+,20-/m1/s1 3.0 positive MONA 323.258 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H34O3 NSRKLZRKJJQJLD-KXBJDGJWSA-N NSRKLZRKJJQJLD Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids|Norlabdane diterpenoids Terpenoids 380 1 323.147 1 323.147 12929500.0 3.040716666666667 139 381 1 323.147 1 323.147 8691830.0 2.9397666666666664 320 382 1 323.149 1 323.149 11702200.0 4.43855 29 383 1 323.149 1 323.149 4259010.0 4.580283333333333 3 384 1 324.145 1 324.145 4887180.0 3.7626666666666666 26 385 1 324.254 1 324.254 1492530.0 8.255 -1 386 1 324.29 1 324.29 1918890.0 8.341366666666667 30 CCMSLIB00003138141 386.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.840114 3879.88 0.0 0.0 8.0 0.0 324.29 1.0 temp/specs_ms.mgf386 1.0 Spectral Match to Linoleoyl ethanolamide from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 324.29 323.282 1.0 68171528 CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9- 3.0 Positive GNPS-NIST14-MATCHES 324.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H37NO2 KQXDGUVSAAQARU-HZJYTTRNSA-N KQXDGUVSAAQARU Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 387 1 325.129 1 325.129 1289290.0 2.2855333333333334 26 388 1 325.129 1 325.129 7039650.0 4.65195 3 389 1 325.165 1 325.165 6961760.0 3.8106 -1 390 1 325.165 1 325.165 11130900.0 3.6473333333333335 -1 391 1 325.201 1 325.201 10527500.0 4.1966833333333335 46 392 1 325.217 1 325.217 4450430.0 6.961 156 393 1 326.269 1 326.269 2733800.0 4.0825 30 394 1 326.306 1 326.306 1887760.0 9.0195 30 CCMSLIB00003137348 394.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.828317 2924.95 0.0 3.08632 7.0 0.00100708 326.306 1.0 temp/specs_ms.mgf394 1.0 Spectral Match to N-Oleoylethanolamine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 326.305 325.298 1.0 111580 CCCCCCCC/C=C\CCCCCCCC(=O)NCCO InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- 3.0 Positive GNPS-NIST14-MATCHES 326.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H39NO2 BOWVQLFMWHZBEF-KTKRTIGZSA-N BOWVQLFMWHZBEF Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 395 1 327.084 1 327.084 1983570.0 3.106183333333333 -1 396 1 327.084 0 327.084 2392870.0 3.158266666666667 -1 397 1 327.084 1 327.084 65164800.0 3.401183333333333 276 398 1 327.217 1 327.217 8335840.0 4.419766666666666 46 399 1 328.108 0 328.108 19847800.0 3.4533666666666667 213 400 1 328.152 1 328.152 5537710.0 5.554966666666667 132 401 1 328.212 1 328.212 6890830.0 3.6644 173 402 1 328.285 1 328.285 4478620.0 6.398783333333333 285 403 1 329.1 1 329.1 7382490.0 3.601766666666667 -1 404 1 329.1 1 329.1 2223930.0 3.319 -1 405 1 329.1 1 329.1 1342410.0 3.19565 60 406 1 329.175 1 329.175 4390330.0 5.893566666666667 231 407 1 330.207 1 330.207 1574650.0 7.404183333333333 156 408 1 330.301 0 330.301 1861030.0 6.776166666666667 285 409 1 331.116 1 331.116 26078900.0 3.4379833333333334 333 410 1 331.116 1 331.116 6292120.0 4.3123 335 411 1 331.116 1 331.116 1960100.0 3.1422000000000003 114 412 1 331.152 1 331.152 13358300.0 4.321116666666667 324 413 1 331.152 1 331.152 3187670.0 6.344283333333333 3 414 1 331.152 1 331.152 7711050.0 4.374016666666666 -1 415 1 331.188 1 331.188 2404390.0 4.542116666666667 46 416 1 331.188 1 331.188 1577350.0 5.319966666666667 -1 417 1 331.189 1 331.189 5774610.0 5.2225 -1 418 1 331.189 1 331.189 2773640.0 5.268116666666667 60 419 1 331.916 1 331.916 2120040.0 1.0495516666666669 -1 420 1 332.186 0 332.186 5664250.0 6.786483333333334 110 421 1 332.316 1 332.316 2473300.0 6.7427 110 422 1 333.038 0 333.038 5185730.0 7.149466666666667 -1 423 1 333.095 1 333.095 3793120.0 3.968233333333333 -1 424 1 333.133 1 333.133 12461200.0 3.7987666666666655 -1 425 1 333.133 0 333.133 2675690.0 4.165283333333333 -1 426 1 333.168 0 333.168 3583570.0 3.9428666666666654 -1 427 1 333.204 1 333.204 11920200.0 4.680466666666666 46 428 1 334.165 1 334.165 6793680.0 6.1741 18 429 1 334.165 1 334.165 7480550.0 5.884883333333334 18 430 1 334.274 1 334.274 2731900.0 5.844766666666667 354 431 1 335.149 1 335.149 3840190.0 3.745233333333333 117 432 1 335.152 1 335.152 1844520.0 7.554 174 433 1 335.183 1 335.183 1570310.0 3.216833333333333 -1 434 1 335.22 1 335.22 3031640.0 5.037583333333333 335 435 1 335.22 1 335.22 15943300.0 4.97005 -1 436 1 335.22 0 335.22 5962210.0 5.903783333333333 -1 437 1 335.22 1 335.22 2480700.0 5.09805 320 438 1 335.22 1 335.22 1886360.0 6.108033333333334 289 439 1 335.221 1 335.221 3269040.0 5.18715 533 440 1 336.144 1 336.144 4005460.0 3.60715 -1 441 1 336.181 1 336.181 3967910.0 4.326533333333333 3 442 1 336.254 1 336.254 3495200.0 4.897316666666667 30 443 1 337.165 1 337.165 5782900.0 5.49275 316 444 1 337.168 1 337.168 3023370.0 9.605566666666666 174 445 1 337.236 1 337.236 2655830.0 6.48485 -1 446 1 337.274 1 337.274 1708690.0 7.754683333333333 46 447 1 338.342 1 338.342 2156030.0 10.149533333333332 184 448 1 339.121 1 339.121 7011450.0 2.9965333333333333 129 449 1 339.159 1 339.159 1923410.0 5.92535 264 450 1 339.305 1 339.305 3725820.0 9.09635 -1 451 1 340.176 1 340.176 3042280.0 3.4133666666666667 87 452 1 340.285 1 340.285 3410890.0 6.982116666666667 -1 453 1 340.285 1 340.285 2902290.0 8.704383333333334 -1 454 1 341.305 1 341.305 2834820.0 10.3204 113 455 1 341.321 1 341.321 1432190.0 11.177633333333334 46 456 1 342.168 1 342.168 2994640.0 5.876233333333333 264 457 1 342.301 1 342.301 3356880.0 7.549583333333333 60 458 1 342.301 1 342.301 1900920.0 7.499733333333333 -1 459 1 343.058 1 343.058 6484980.0 3.3752833333333334 3 460 1 343.139 1 343.139 14027400.0 4.618266666666667 3 461 1 343.154 1 343.154 1739110.0 1.9632833333333333 181 462 1 344.147 1 344.147 3269210.0 5.20005 -1 463 1 344.184 1 344.184 2709910.0 4.900033333333334 264 464 1 344.316 1 344.316 2917550.0 6.946333333333333 285 465 1 345.074 1 345.074 3399040.0 3.765383333333333 -1 466 1 345.095 1 345.095 2003830.0 3.0336833333333333 555 467 1 345.095 1 345.095 3287640.0 3.08325 129 468 1 345.131 1 345.131 10171900.0 4.425116666666667 -1 469 1 346.223 1 346.223 4876110.0 3.023683333333333 173 470 1 347.088 1 347.088 2111390.0 5.690650000000001 -1 471 1 347.09 1 347.09 5681080.0 3.4923333333333333 160 472 1 347.11 1 347.11 1964320.0 2.4544833333333336 555 473 1 347.111 1 347.111 1413610.0 2.7633666666666667 -1 474 1 347.111 1 347.111 1313280.0 2.2653000000000003 -1 475 1 347.111 1 347.111 1485530.0 2.91935 -1 476 1 347.111 1 347.111 1721480.0 2.4974833333333333 9 477 1 347.113 1 347.113 1634150.0 6.158083333333334 402 478 1 347.147 1 347.147 32155300.0 4.8239833333333335 233 479 1 347.147 1 347.147 9343090.0 5.083683333333334 -1 480 1 347.183 1 347.183 5780160.0 4.703916666666667 -1 481 1 347.186 0 347.186 2145680.0 5.912533333333333 -1 482 1 347.197 1 347.197 3451090.0 5.531866666666667 443 483 1 348.181 1 348.181 3591040.0 5.966383333333334 443 484 1 348.217 1 348.217 4238240.0 6.243633333333333 18 485 1 349.163 1 349.163 3575160.0 5.13445 -1 486 1 349.199 1 349.199 2172750.0 4.955533333333333 -1 487 1 349.199 1 349.199 6075130.0 5.00695 -1 488 1 349.199 1 349.199 2616720.0 4.55685 -1 489 1 349.199 1 349.199 3695850.0 4.36045 -1 490 1 349.201 1 349.201 2414250.0 5.905133333333334 -1 491 1 349.212 1 349.212 14413500.0 4.465466666666667 -1 492 1 349.253 1 349.253 4582900.0 6.215366666666667 46 CCMSLIB00004693399 492.0 specs_ms.mgf MONA.mgf 0.700718 3628.8 0.0 5592.04 9.0 1.96402 349.253 1.0 temp/specs_ms.mgf492 1.0 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002336 [M+H]+ 351.217 0.0 1.0 C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(O)C1=CCOC1=O InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15?,16+,17-,19+,20+/m1/s1 3.0 positive MONA 351.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H30O5 KHQNSSJNIXVKMK-QSCDNJGLSA-N KHQNSSJNIXVKMK Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpenoids Labdane diterpenoids Terpenoids 493 1 350.16 1 350.16 2278620.0 3.1275166666666667 320 494 1 350.16 1 350.16 15835700.0 5.452699999999999 18 495 1 351.215 1 351.215 18123200.0 4.179766666666667 535 496 1 351.215 1 351.215 11110000.0 4.129983333333334 -1 497 1 351.215 1 351.215 5281000.0 6.047283333333334 -1 498 1 351.215 1 351.215 3567730.0 4.299966666666666 197 499 1 351.215 1 351.215 4037790.0 4.708516666666667 -1 500 1 351.269 1 351.269 1651960.0 7.337333333333333 -1 501 1 352.176 1 352.176 1260880.0 2.697866666666667 30 502 1 352.176 1 352.176 4802580.0 3.7609 26 503 1 353.157 1 353.157 1726450.0 3.0566833333333334 264 504 1 353.232 1 353.232 4089810.0 4.50415 -1 505 1 353.23 1 353.23 4248660.0 4.447166666666666 -1 506 1 353.23 1 353.23 8041720.0 4.394133333333333 -1 507 1 353.284 1 353.284 1463300.0 6.6578 -1 508 1 355.285 1 355.285 1991720.0 7.741366666666667 -1 509 1 357.17 1 357.17 4693770.0 5.895016666666667 231 510 1 357.316 0 357.316 1978630.0 9.067533333333332 46 511 1 358.127 1 358.127 2357040.0 3.589516666666667 -1 512 1 359.147 1 359.147 5340020.0 4.457183333333333 -1 513 1 359.147 1 359.147 1577780.0 5.135816666666667 -1 514 1 359.147 1 359.147 5646650.0 5.48285 60 515 1 359.147 1 359.147 6079160.0 5.5296666666666665 -1 516 1 359.147 1 359.147 1855400.0 5.192566666666666 -1 517 1 359.186 1 359.186 3103240.0 6.088233333333333 -1 518 1 361.163 1 361.163 5546280.0 4.84285 -1 519 1 361.213 1 361.213 3626180.0 4.356366666666667 77 520 1 362.197 1 362.197 6947110.0 6.20545 -1 521 1 362.197 1 362.197 13923800.0 4.690666666666667 77 522 1 363.142 1 363.142 2450950.0 4.571533333333333 3 523 1 363.178 1 363.178 1473790.0 6.6058666666666666 44 524 1 364.176 1 364.176 2438040.0 5.790016666666667 358 525 1 364.191 1 364.191 1464750.0 7.246516666666666 -1 526 1 365.106 1 365.106 6572620.0 4.379466666666667 29 527 1 365.158 0 365.158 4462990.0 3.66575 3 528 1 365.194 1 365.194 8527240.0 4.18205 -1 529 1 367.191 0 367.191 10986600.0 3.627166666666666 48 530 1 367.21 0 367.21 8636440.0 4.4084 -1 531 1 367.264 1 367.264 5910120.0 6.182183333333333 46 532 1 369.179 1 369.179 1777420.0 5.524816666666666 132 533 1 369.206 1 369.206 61966900.0 5.389399999999999 181 534 1 369.279 1 369.279 1634820.0 6.3263 46 CCMSLIB00004699856 534.0 specs_ms.mgf MONA.mgf 0.721605 2784.79 0.0 2813.31 7.0 1.03598 369.279 1.0 temp/specs_ms.mgf534 1.0 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF008793 [M+NH4]+ 368.243 0.0 1.0 CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C InChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3 3.0 positive MONA 368.243 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H30O5 LLKIVVHUJOPYIV-UHFFFAOYSA-N LLKIVVHUJOPYIV Diterpenoids Cassane diterpenoids Terpenoids 535 1 370.163 1 370.163 8178670.0 6.045933333333333 -1 536 1 371.183 1 371.183 5452780.0 3.5716 -1 537 1 371.295 1 371.295 3528160.0 6.645483333333333 46 CCMSLIB00000213082 537.0 specs_ms.mgf MASSBANK.mgf 0.742465 4330.26 0.0 5075.52 7.0 1.875 371.295 1.0 temp/specs_ms.mgf537 1.0 Massbank:FFF00002 Cholesterol ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M-H2O+H]+ 369.42 0.0 1.0 57-88-5 CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 3.0 Positive MASSBANK 369.42 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-UHFFFAOYSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids 538 1 372.142 1 372.142 1615290.0 3.702433333333333 -1 539 1 372.181 1 372.181 3551930.0 6.26205 -1 540 1 373.126 1 373.126 24641600.0 4.813833333333333 29 541 1 373.213 1 373.213 3499820.0 5.090416666666667 132 542 1 375.088 1 375.088 4506250.0 5.1770000000000005 -1 543 1 375.142 1 375.142 1697490.0 3.7074166666666666 -1 544 1 375.142 1 375.142 3659990.0 3.764016666666667 171 545 1 375.181 1 375.181 4503930.0 5.883533333333333 231 546 1 375.214 0 375.214 11248200.0 5.968066666666667 231 547 1 375.215 1 375.215 17539800.0 6.0001 -1 548 1 376.212 1 376.212 3276890.0 7.293133333333333 18 549 1 377.196 1 377.196 2662070.0 6.058516666666667 -1 550 1 377.23 1 377.23 1470980.0 6.327983333333333 142 551 1 377.321 1 377.321 3695990.0 9.35945 -1 552 1 378.155 1 378.155 5178440.0 5.577766666666666 -1 553 1 379.212 1 379.212 1622900.0 6.253533333333333 14 554 1 379.337 1 379.337 1679930.0 8.80035 68 CCMSLIB00000213385 554.0 specs_ms.mgf MASSBANK.mgf 0.759507 1939.65 0.0 166.021 11.0 0.0629883 379.337 1.0 temp/specs_ms.mgf554 1.0 Massbank:FFF00174 Ergosterol ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M+H] 379.4 0.0 1.0 57-87-4 C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C 1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 3.0 Positive MASSBANK 379.4 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H44O DNVPQKQSNYMLRS-UHFFFAOYSA-N DNVPQKQSNYMLRS Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids 555 1 380.207 1 380.207 8620140.0 4.8262833333333335 90 556 1 380.21 1 380.21 2380850.0 10.244133333333334 174 557 1 381.207 0 381.207 75555900.0 5.388050000000001 -1 558 1 382.165 1 382.165 1564990.0 6.613216666666667 -1 559 1 383.116 1 383.116 2086140.0 3.14705 29 560 1 383.132 1 383.132 1534160.0 2.0814 -1 561 1 383.132 1 383.132 1300330.0 2.1279166666666667 -1 562 1 383.222 0 383.222 54809400.0 5.37945 181 563 1 383.259 0 383.259 5802230.0 3.755333333333333 46 564 1 383.331 0 383.331 4026170.0 9.79755 1 565 1 384.179 0 384.179 355102000.0 6.212166666666667 132 566 1 385.117 1 385.117 2476990.0 3.0162666666666667 8 567 1 385.163 1 385.163 2340360.0 5.0403 197 568 1 385.274 1 385.274 2467690.0 5.351266666666667 46 569 1 385.274 1 385.274 1532560.0 6.549183333333334 46 570 1 387.144 1 387.144 1472670.0 6.879616666666666 -1 571 1 387.156 1 387.156 1749730.0 3.5881666666666665 67 572 1 773.545 2 387.272 3804730.0 10.447283333333331 -1 573 1 387.29 0 387.29 5800380.0 10.497533333333331 -1 574 1 387.29 1 387.29 2664240.0 6.373500000000001 -1 575 1 389.171 1 389.171 9265980.0 2.9866 67 576 1 390.123 0 390.123 2275420.0 5.652683333333333 -1 577 1 390.135 1 390.135 3063700.0 3.98 -1 578 1 390.192 1 390.192 2536380.0 6.246366666666666 -1 579 1 391.285 1 391.285 1505600.0 11.098933333333331 264 CCMSLIB00003139668 579.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.879719 1000.0 0.0 5.06953 6.0 0.00198364 391.285 1.0 temp/specs_ms.mgf579 1.0 Spectral Match to Dioctyl phthalate from NIST14 ESI qTof Isolated Data from Maria Maansson Data deposited by marjo M+H 391.287 390.277 1.0 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3.0 Positive GNPS-NIST14-MATCHES 391.287 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids 580 1 392.171 1 392.171 4465480.0 5.63825 125 581 1 393.101 1 393.101 4945250.0 4.38815 -1 582 1 393.152 1 393.152 1434980.0 2.4567666666666668 -1 583 1 393.191 1 393.191 9295470.0 5.889516666666666 356 584 1 393.203 1 393.203 4166390.0 4.26455 -1 585 1 393.203 1 393.203 1380380.0 2.61675 318 586 1 393.207 1 393.207 56788800.0 5.399100000000001 89 587 1 393.225 1 393.225 2882040.0 5.256016666666667 -1 588 1 393.316 1 393.316 1827060.0 12.065 -1 589 1 394.169 1 394.169 1652090.0 6.82035 125 590 1 394.186 1 394.186 1458410.0 2.8256 318 591 1 395.116 1 395.116 5639830.0 4.029116666666667 -1 592 1 395.147 0 395.147 6207060.0 6.18535 -1 593 1 395.207 1 395.207 3640940.0 5.183783333333333 -1 594 1 395.221 1 395.221 3370560.0 10.121933333333336 -1 595 1 395.222 1 395.222 2656650.0 9.4389 3 596 1 395.331 1 395.331 3714370.0 9.3411 68 CCMSLIB00011430708 596.0 specs_ms.mgf ELIXDB-LICHEN-DATABASE.mgf 0.781764 981.104 0.0 0.0 12.0 0.0 395.331 1.0 temp/specs_ms.mgf596 1.0 Ergosterol LC-ESI Orbitrap Isolated Chooi J Bracegirdle M-H 395.331 396.339 -1.0 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 2.0 Negative ELIXDB-LICHEN-DATABASE 395.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H44O DNVPQKQSNYMLRS-APGDWVJJSA-N DNVPQKQSNYMLRS Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids 597 1 395.364 1 395.364 1372450.0 6.64945 10 CCMSLIB00011435192 597.0 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.741927 968.4 0.0 336.578 6.0 0.133026 395.364 1.0 temp/specs_ms.mgf597 1.0 Trp-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 395.231 372.241 1.0 CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) 1.0 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 395.231 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H32N2O3 QCQDCBGIMNCVQB-UHFFFAOYSA-N QCQDCBGIMNCVQB Small peptides Dipeptides Amino acids and Peptides|Fatty acids 598 1 397.202 1 397.202 5706070.0 3.6527666666666665 154 599 1 398.194 1 398.194 1411810.0 7.405550000000001 -1 600 1 399.217 1 399.217 1399360.0 6.620666666666667 154 601 1 399.251 1 399.251 2385600.0 7.829400000000001 -1 CCMSLIB00000579912 601.0 specs_ms.mgf CASMI.mgf 0.855518 1000.0 0.0 0.0 10.0 0.0 399.251 1.0 temp/specs_ms.mgf601 1.0 0321_Tri(butoxyethyl)phosphate LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 399.251 0.0 1.0 3391107 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC """InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3""" 1.0 Positive CASMI 399.251 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids 602 1 400.143 0 400.143 8795270.0 4.380816666666666 29 603 1 401.158 1 401.158 5877310.0 4.027666666666667 -1 604 1 401.196 1 401.196 3533950.0 6.17545 385 605 1 401.269 1 401.269 5777720.0 3.753983333333333 46 606 1 401.269 1 401.269 2067580.0 6.424666666666667 -1 607 1 401.29 1 401.29 1550680.0 7.9415666666666676 113 608 1 402.301 1 402.301 2147760.0 8.448783333333333 88 609 1 403.15 1 403.15 2186470.0 3.1705166666666664 67 610 1 403.285 1 403.285 11260500.0 6.179883333333334 46 CCMSLIB00000853577 610.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.790267 3580.57 0.0 2.4972 10.0 0.00100708 403.285 1.0 temp/specs_ms.mgf610 1.0 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 403.284 402.277 1.0 C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 403.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H38O4 UTGBBPSEQPITLF-IXRUDUFRSA-N UTGBBPSEQPITLF Organic oxygen compounds Organooxygen compounds Alcohols and polyols Diterpenoids Cembrane diterpenoids|Dolabellane diterpenoids Terpenoids 611 1 403.285 1 403.285 4234080.0 7.1311333333333335 -1 612 1 403.285 1 403.285 1903190.0 9.6231 -1 613 1 404.317 1 404.317 1843950.0 9.074800000000002 88 614 1 405.087 1 405.087 2740230.0 5.65805 254 615 1 405.098 1 405.098 5629020.0 4.367616666666667 -1 616 1 405.191 1 405.191 5957010.0 3.6817 317 CCMSLIB00003135737 616.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.703446 1931.39 0.0 2248.42 6.0 0.908997 405.191 1.0 temp/specs_ms.mgf616 1.0 Spectral Match to N-Oleoyl-N-methyltaurine from NIST14 ESI QQQ Isolated Data from David Relman Data deposited by fevargas M+H 404.282 403.276 1.0 97803 CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10- 3.0 Positive GNPS-NIST14-MATCHES 404.282 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H41NO4S GXJQMKFJQFGQKV-KHPPLWFESA-N GXJQMKFJQFGQKV Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids 617 1 406.187 1 406.187 2567410.0 4.925983333333334 -1 618 1 408.051 1 408.051 4398450.0 3.4547166666666667 -1 619 1 409.202 1 409.202 7237070.0 9.396166666666666 284 620 1 409.274 1 409.274 10096100.0 7.05125 153 621 1 409.311 1 409.311 1521290.0 9.033833333333332 68 622 1 410.163 1 410.163 2176890.0 5.282 125 623 1 410.164 0 410.164 21413100.0 4.418416666666667 29 624 1 410.197 1 410.197 3212490.0 7.196433333333333 36 625 1 410.306 1 410.306 1689320.0 6.310383333333333 46 626 1 411.111 1 411.111 3142210.0 3.991316666666667 195 627 1 411.202 1 411.202 2110410.0 6.009933333333334 -1 628 1 411.202 1 411.202 7944800.0 5.89835 356 629 1 411.202 0 411.202 35038300.0 4.634116666666667 3 630 1 411.217 1 411.217 5969640.0 4.593083333333333 21 631 1 411.309 0 411.309 10469900.0 6.453333333333333 21 632 1 411.326 1 411.326 3640260.0 9.82525 -1 633 1 412.143 1 412.143 3862350.0 3.2069 29 CCMSLIB00000849306 633.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.738953 1972.45 0.0 2379.42 8.0 0.983002 412.143 1.0 temp/specs_ms.mgf633 1.0 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 413.126 412.119 1.0 CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 413.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN Macrolides Zearalenones Polyketides 634 1 412.249 1 412.249 1640590.0 7.490633333333333 -1 635 1 413.127 1 413.127 108362000.0 4.041133333333333 29 CCMSLIB00000849306 635.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.831076 3976.25 0.0 2.43771 13.0 0.00100708 413.127 1.0 temp/specs_ms.mgf635 1.0 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 413.126 412.119 1.0 CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 413.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN Macrolides Zearalenones Polyketides 636 1 413.208 1 413.208 9786500.0 5.12165 -1 637 1 827.443 2 414.221 2070400.0 3.0323166666666665 54 638 1 414.265 1 414.265 4154160.0 7.722383333333334 88 639 1 415.212 1 415.212 2804140.0 6.483483333333334 106 CCMSLIB00010113136 639.0 specs_ms.mgf BERKELEY-LAB.mgf 0.945625 5934.98 0.0 0.0 6.0 0.0 415.212 1.0 temp/specs_ms.mgf639 1.0 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 415.212 0.0 1.0 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3.0 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU 640 1 415.212 1 415.212 23856500.0 3.87885 1 641 1 416.171 1 416.171 2752490.0 3.3098 -1 642 1 416.28 1 416.28 1469160.0 8.262383333333334 88 643 1 417.155 1 417.155 2393940.0 4.289633333333333 150 644 1 417.166 1 417.166 2405700.0 3.102933333333333 67 645 1 417.166 1 417.166 2347030.0 6.007216666666666 74 646 1 417.189 0 417.189 19239600.0 6.0756 74 647 1 417.189 1 417.189 1658380.0 5.8461333333333325 -1 648 1 417.202 1 417.202 1601430.0 5.710083333333333 18 649 1 419.168 1 419.168 1578030.0 1.96465 10 650 1 837.411 2 419.205 79833700.0 5.375016666666666 -1 651 1 419.316 1 419.316 1344460.0 11.85 -1 652 1 421.184 1 421.184 3354380.0 4.9237 367 653 1 423.166 1 423.166 3530790.0 3.92505 29 654 1 423.202 1 423.202 1625190.0 3.703783333333333 317 655 1 423.29 1 423.29 1555630.0 5.6696333333333335 -1 656 1 424.046 1 424.046 2203320.0 3.058316666666667 -1 657 1 424.364 1 424.364 2157450.0 8.485016666666667 2 CCMSLIB00012472260 657.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.70267 1000.0 0.0 141.474 7.0 0.0600281 424.364 1.0 temp/specs_ms.mgf657 1.0 1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection) LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [M]+ 424.304 424.305 0.0 CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30) 1.0 Positive CMMC-LIBRARY 424.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H40N4O4 VJIXBGBPARMDSX-UHFFFAOYSA-N VJIXBGBPARMDSX Fatty amides Primary amides Fatty acids 658 1 425.137 1 425.137 3506540.0 9.658683333333332 14 659 1 425.197 0 425.197 5011680.0 9.4007 284 660 1 425.215 1 425.215 1841500.0 8.81 160 661 1 425.267 1 425.267 23347400.0 6.193983333333334 159 662 1 425.267 0 425.267 5936650.0 6.176816666666666 -1 663 1 425.267 1 425.267 5441890.0 6.249583333333334 -1 664 1 425.269 1 425.269 3801670.0 5.01815 -1 665 1 425.306 1 425.306 2071350.0 8.05125 14 666 1 425.306 1 425.306 1552060.0 6.635800000000001 482 667 1 426.159 1 426.159 6501750.0 5.050283333333334 164 668 1 426.192 1 426.192 5046770.0 6.11355 36 669 1 427.106 0 427.106 1588910.0 3.03505 29 670 1 427.154 1 427.154 1850660.0 2.00915 -1 671 1 427.212 1 427.212 19770700.0 3.63255 -1 672 1 427.285 1 427.285 5598490.0 7.032716666666667 153 673 1 427.321 1 427.321 2780300.0 11.15975 14 674 1 427.321 1 427.321 2240340.0 8.3397 68 675 1 428.138 1 428.138 2367740.0 3.971283333333333 195 676 1 428.316 1 428.316 2366320.0 6.382433333333334 -1 677 1 429.122 1 429.122 6222960.0 3.2560833333333337 29 CCMSLIB00000849309 677.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.722889 3913.17 0.0 2396.84 9.0 1.03101 429.122 1.0 temp/specs_ms.mgf677 1.0 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1.0 CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN Macrolides Zearalenones Polyketides 678 1 429.3 1 429.3 2168880.0 10.142466666666667 14 679 1 429.337 1 429.337 4362450.0 9.77965 68 680 1 429.373 1 429.373 3401360.0 12.1697 -1 681 1 430.154 1 430.154 17100000.0 4.003166666666667 29 CCMSLIB00000849309 681.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.814691 3965.62 0.0 2.27027 11.0 0.000976562 430.154 1.0 temp/specs_ms.mgf681 1.0 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1.0 CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN Macrolides Zearalenones Polyketides 682 1 860.501 2 430.75 3983170.0 3.0442666666666667 54 683 1 431.067 1 431.067 3909000.0 4.847083333333333 -1 684 1 431.182 1 431.182 1878300.0 6.263766666666667 74 685 1 432.1 0 432.1 15315500.0 4.018966666666667 29 CCMSLIB00000849309 685.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.733803 1972.19 0.0 4526.28 12.0 1.94699 432.1 0.0 temp/specs_ms.mgf685 1.0 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1.0 CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN Macrolides Zearalenones Polyketides 686 1 432.146 1 432.146 11806900.0 4.40705 38 687 1 432.179 1 432.179 1501330.0 7.272716666666667 -1 688 1 432.179 1 432.179 1798610.0 7.225466666666667 -1 689 1 432.602 0 432.602 33583300.0 4.126816666666667 29 690 1 433.093 1 433.093 3367990.0 4.3531 -1 691 1 433.094 1 433.094 2169940.0 1.9804166666666667 -1 692 1 433.184 1 433.184 5795170.0 5.8918 -1 693 1 433.186 1 433.186 2172670.0 6.165566666666667 385 694 1 433.234 1 433.234 2400120.0 6.530166666666667 18 695 1 433.238 1 433.238 6725980.0 3.6504666666666665 128 696 1 866.343 2 433.671 3644980.0 7.1464 -1 697 1 435.109 1 435.109 6631550.0 3.99875 38 698 1 436.246 1 436.246 2292930.0 7.735650000000001 29 699 1 437.093 1 437.093 2751230.0 9.63065 60 700 1 437.194 1 437.194 2102690.0 6.4817833333333335 106 701 1 437.194 1 437.194 3997520.0 6.538733333333334 335 702 1 438.153 1 438.153 2191320.0 3.31735 -1 703 1 438.262 1 438.262 1516630.0 8.280216666666666 -1 704 1 438.379 1 438.379 2114180.0 9.0086 2 CCMSLIB00012261049 704.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.916504 2978.71 0.0 2.29728 8.0 0.00100708 438.379 1.0 temp/specs_ms.mgf704 1.0 Falintolol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 438.38 228.184 1.0 CC(=NOCC(O)CNC(C)(C)C)C1CC1 """InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+""" IYQDIWRBEQWANY-NTEUORMPSA-N 1.0 Positive CMMC-REFRAME-POSITIVE-LIBRARY 438.38 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O2 IYQDIWRBEQWANY-UHFFFAOYSA-N IYQDIWRBEQWANY Monoterpenoids Monocyclic monoterpenoids Terpenoids 705 1 439.137 1 439.137 3632400.0 4.314583333333333 22 706 1 439.148 1 439.148 3296540.0 6.054066666666667 -1 707 1 441.262 1 441.262 4125020.0 4.176616666666667 264 708 1 441.3 1 441.3 2854910.0 9.1355 14 709 1 441.301 1 441.301 2523390.0 5.2014000000000005 482 710 1 442.317 1 442.317 1707110.0 8.13355 -1 711 1 884.535 2 442.767 4302070.0 6.214016666666667 -1 712 1 885.403 2 443.201 15913800.0 3.6446 -1 713 1 443.28 1 443.28 1858530.0 7.66875 -1 714 1 443.28 1 443.28 3711440.0 5.01995 153 715 1 443.316 1 443.316 2218240.0 6.540466666666666 14 716 1 443.316 1 443.316 2790410.0 11.4985 -1 717 1 443.316 1 443.316 2800070.0 5.807 -1 718 1 443.335 1 443.335 1485080.0 9.05385 -1 719 1 445.147 1 445.147 3534730.0 3.93405 29 720 1 445.184 1 445.184 4498750.0 3.684766666666667 106 721 1 445.224 1 445.224 1829030.0 6.5519 158 722 1 445.295 1 445.295 16731300.0 7.079350000000001 -1 723 1 445.332 1 445.332 1387510.0 11.858966666666667 148 724 1 446.193 1 446.193 1290700.0 2.5148 67 725 1 446.218 0 446.218 3968000.0 5.321333333333333 -1 726 1 446.239 1 446.239 3445440.0 4.581633333333333 3 727 1 893.325 2 447.162 47837700.0 4.783733333333333 41 728 1 447.177 1 447.177 9571870.0 3.0050666666666666 67 729 1 447.25 1 447.25 1403440.0 6.88715 18 730 1 447.288 1 447.288 1437770.0 11.236033333333332 -1 731 1 448.141 1 448.141 2747650.0 5.11555 164 732 1 895.367 2 448.183 15442100.0 4.5985000000000005 123 733 1 449.088 1 449.088 2107480.0 3.0915666666666666 29 734 1 449.088 1 449.088 1489780.0 3.1841500000000003 -1 735 1 449.179 1 449.179 11672400.0 4.9845 396 736 1 449.208 1 449.208 2627950.0 6.914283333333334 -1 737 1 450.098 1 450.098 2699610.0 1.9781333333333333 155 738 1 451.083 0 451.083 4327460.0 4.116883333333333 90 739 1 451.104 1 451.104 1512600.0 3.3341 29 740 1 451.104 1 451.104 1317590.0 3.258383333333333 29 741 1 451.195 1 451.195 12631000.0 4.566166666666667 367 742 1 451.21 1 451.21 1339780.0 8.09685 142 743 1 451.248 1 451.248 7843290.0 3.625816666666666 48 744 1 451.283 1 451.283 4185420.0 9.703116666666666 181 745 1 452.395 1 452.395 1562880.0 9.536683333333334 2 746 1 453.176 1 453.176 1793830.0 3.7010666666666654 29 747 1 453.191 1 453.191 6002200.0 5.00225 176 748 1 453.191 1 453.191 1409370.0 6.918683333333333 -1 749 1 453.225 1 453.225 2139400.0 7.294483333333333 13 750 1 454.154 1 454.154 9525180.0 4.0567166666666665 29 751 1 454.294 1 454.294 2178720.0 7.474616666666666 475 CCMSLIB00003139689 751.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.802455 1000.0 0.0 2.21681 9.0 0.00100708 454.294 1.0 temp/specs_ms.mgf751 1.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 454.293 0.0 1.0 53862354 3.0 Positive GNPS-NIST14-MATCHES 454.293 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 752 1 909.303 2 455.151 41862000.0 4.7312 41 753 1 455.207 1 455.207 1577500.0 6.777866666666667 208 754 1 455.28 1 455.28 2146510.0 5.23545 98 755 1 455.335 0 455.335 1509910.0 9.999933333333331 16 756 1 457.172 1 457.172 1301860.0 3.1765666666666665 67 757 1 457.296 1 457.296 2070640.0 7.525016666666667 -1 758 1 459.213 1 459.213 1834970.0 6.302333333333333 74 759 1 459.311 0 459.311 1711620.0 8.943466666666666 68 760 1 459.311 1 459.311 1657950.0 9.813166666666666 -1 761 1 460.27 1 460.27 3011080.0 6.49835 106 762 1 461.181 0 461.181 1845020.0 4.08695 150 763 1 461.269 1 461.269 1632590.0 9.111016666666666 -1 764 1 461.269 1 461.269 70213900.0 5.39775 89 765 1 461.29 1 461.29 1622710.0 6.601883333333333 -1 766 1 462.234 1 462.234 1666360.0 3.7363 -1 767 1 463.158 1 463.158 2512140.0 4.085583333333333 492 768 1 463.245 1 463.245 1420470.0 6.351666666666668 -1 769 1 463.283 1 463.283 2836160.0 9.770583333333333 -1 770 1 465.264 1 465.264 3724760.0 2.9565833333333336 154 771 1 465.298 1 465.298 5949660.0 10.43475 -1 772 1 465.298 1 465.298 1930400.0 10.0112 22 773 1 467.131 1 467.131 1537720.0 6.570049999999999 -1 774 1 467.189 1 467.189 2822280.0 3.3150666666666666 367 775 1 467.189 1 467.189 2913940.0 3.2319666666666667 492 776 1 467.204 1 467.204 4444040.0 7.0253 273 777 1 467.277 0 467.277 22648700.0 7.053966666666667 273 778 1 467.28 1 467.28 37264800.0 5.418083333333333 -1 779 1 468.202 1 468.202 6603020.0 5.0004 -1 780 1 468.281 0 468.281 49322400.0 7.0807166666666665 -1 781 1 468.39 1 468.39 1764580.0 8.45015 2 CCMSLIB00012264076 781.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.904781 1995.13 0.0 2.15009 6.0 0.00100708 468.39 1.0 temp/specs_ms.mgf781 1.0 Panaxatriol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-H2O+2H]+2 468.389 476.387 1.0 CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 """InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1""" QFJUYMMIBFBOJY-UXZRXANASA-N 1.0 Positive CMMC-REFRAME-POSITIVE-LIBRARY 468.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52O4 QFJUYMMIBFBOJY-UHFFFAOYSA-N QFJUYMMIBFBOJY Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Dammarane and Protostane triterpenoids Terpenoids 782 1 469.186 1 469.186 4468040.0 5.964083333333334 191 783 1 469.186 1 469.186 2425350.0 8.591616666666665 -1 784 1 469.199 1 469.199 1456030.0 7.3727 106 785 1 469.22 1 469.22 4042690.0 6.251866666666667 13 786 1 469.22 1 469.22 2015680.0 5.5046 -1 787 1 469.259 0 469.259 99253800.0 2.9739500000000003 63 788 1 470.148 1 470.148 1709620.0 3.2873666666666663 29 789 1 470.204 1 470.204 7585260.0 4.01565 67 790 1 939.427 2 470.213 62559600.0 2.9619166666666668 359 791 1 470.29 1 470.29 1754060.0 8.421666666666667 88 792 1 471.202 1 471.202 1784660.0 6.679383333333333 176 793 1 471.275 0 471.275 3961700.0 5.765983333333334 176 794 1 472.205 0 472.205 9051150.0 6.873866666666667 18 795 1 472.281 1 472.281 1838480.0 6.7953 18 796 1 473.265 1 473.265 2064710.0 7.1692 18 797 1 473.29 1 473.29 2579590.0 5.2265500000000005 98 798 1 473.29 1 473.29 1544030.0 9.228983333333334 14 799 1 947.355 2 474.177 17871900.0 3.47905 -1 800 1 474.27 1 474.27 4094430.0 4.664133333333334 3 801 1 474.359 1 474.359 5385640.0 9.70495 14 802 1 475.158 1 475.158 3311770.0 3.42485 -1 803 1 475.281 1 475.281 2828020.0 7.414816666666667 18 804 1 475.306 1 475.306 1418430.0 6.927449999999999 235 805 1 475.306 1 475.306 2144760.0 7.50545 -1 806 1 475.327 1 475.327 3952100.0 8.131916666666667 -1 807 1 476.135 1 476.135 4305480.0 4.0681666666666665 38 808 1 476.301 1 476.301 1772650.0 7.31075 3 809 1 477.26 1 477.26 1756280.0 6.532883333333333 358 810 1 477.823 1 477.823 2280360.0 1.0481916666666666 -1 811 1 478.293 1 478.293 1945670.0 7.1678500000000005 475 812 1 479.189 1 479.189 3730370.0 3.5525 -1 813 1 479.207 1 479.207 8111960.0 3.8434666666666666 -1 814 1 479.28 1 479.28 6792230.0 4.590366666666667 21 815 1 480.202 1 480.202 1690770.0 6.272566666666666 208 816 1 481.139 1 481.139 2014270.0 1.9734833333333333 -1 817 1 481.259 1 481.259 12008700.0 3.645966666666667 154 818 1 481.293 1 481.293 1967130.0 8.934516666666667 22 819 1 481.293 1 481.293 3441020.0 9.515483333333332 -1 820 1 481.293 1 481.293 2617560.0 9.1248 22 821 1 963.333 2 482.166 48284700.0 3.4601 213 822 1 482.297 0 482.297 13153600.0 8.983133333333335 2 823 1 482.406 0 482.406 15416100.0 8.975683333333334 2 824 1 483.165 0 483.165 29915800.0 4.2356 333 825 1 483.2 1 483.2 1759290.0 5.733266666666666 273 826 1 483.2 0 483.2 2610900.0 6.1379 -1 827 1 483.272 0 483.272 6518270.0 6.598433333333333 333 828 1 483.275 1 483.275 6622910.0 2.951866666666666 -1 829 1 483.409 0 483.409 6751000.0 8.994866666666667 2 830 1 485.194 1 485.194 1974980.0 6.455016666666666 -1 831 1 485.215 0 485.215 10972700.0 4.82825 13 832 1 486.359 1 486.359 3103030.0 9.760283333333332 68 833 1 487.269 1 487.269 34759400.0 2.9696833333333337 63 834 1 487.269 1 487.269 2083520.0 5.987616666666667 385 835 1 488.213 1 488.213 1412110.0 3.17825 316 836 1 488.374 1 488.374 1726760.0 9.995933333333332 14 837 1 489.224 1 489.224 2263470.0 6.008583333333333 -1 838 1 489.285 1 489.285 1705250.0 5.526166666666667 98 839 1 489.285 1 489.285 1466830.0 7.375683333333333 -1 840 1 489.297 1 489.297 1326280.0 7.753333333333333 18 841 1 979.305 2 490.152 45112200.0 3.4688833333333333 319 842 1 491.24 1 491.24 1736860.0 6.55055 -1 843 1 491.301 1 491.301 1815390.0 5.14605 235 844 1 491.301 1 491.301 1348280.0 8.031416666666667 98 845 1 492.296 1 492.296 2980850.0 6.443366666666666 3 846 1 493.169 1 493.169 2682020.0 3.1618500000000003 11 847 1 493.184 1 493.184 2650930.0 5.7677000000000005 171 848 1 493.205 1 493.205 4235120.0 5.0676 -1 849 1 493.259 0 493.259 5797460.0 9.302633333333334 21 850 1 493.259 1 493.259 6941450.0 3.9076666666666666 396 851 1 494.263 1 494.263 2692430.0 6.8313 -1 852 1 495.146 1 495.146 2187570.0 10.131083333333333 -1 853 1 495.202 1 495.202 1308440.0 6.2989500000000005 191 854 1 495.275 1 495.275 2130290.0 6.986566666666667 3 855 1 495.834 1 495.834 4042150.0 1.0452183333333334 -1 856 1 496.422 1 496.422 2959430.0 9.508016666666666 2 857 1 497.218 1 497.218 10787500.0 3.8287 563 858 1 497.218 1 497.218 2002460.0 6.410266666666667 191 859 1 497.254 1 497.254 33109900.0 3.876766666666666 154 860 1 497.288 1 497.288 3131000.0 6.912016666666667 22 861 1 497.29 1 497.29 64051900.0 5.372733333333333 -1 862 1 499.233 1 499.233 22023500.0 3.852333333333333 563 863 1 499.27 1 499.27 28207900.0 4.212116666666667 63 864 1 499.27 1 499.27 15107800.0 3.640416666666667 -1 865 1 501.21 1 501.21 3298480.0 4.878566666666667 -1 866 1 501.285 1 501.285 5175710.0 2.955233333333333 154 867 1 503.226 1 503.226 7343220.0 4.4299 -1 868 1 504.369 1 504.369 3088310.0 8.954333333333333 68 869 1 505.255 1 505.255 2278270.0 6.541816666666667 125 870 1 505.28 1 505.28 14868900.0 2.9820333333333333 63 871 1 507.065 1 507.065 4016280.0 4.17525 -1 872 1 507.213 1 507.213 1465830.0 7.328666666666667 74 873 1 507.366 1 507.366 1526710.0 10.941166666666668 -1 874 1 509.254 0 509.254 1546730.0 8.382283333333334 21 875 1 510.364 1 510.364 2426790.0 8.088033333333334 221 876 1 511.175 1 511.175 2170610.0 3.9459 -1 877 1 511.194 1 511.194 13408300.0 4.801866666666667 13 878 1 511.233 1 511.233 8571790.0 3.8387666666666656 -1 879 1 511.27 1 511.27 10785000.0 3.623816666666667 3 880 1 511.269 1 511.269 22646900.0 4.215516666666667 177 881 1 511.269 1 511.269 5425880.0 2.995166666666667 -1 882 1 511.379 1 511.379 2171240.0 11.5008 280 883 1 512.338 1 512.338 2694660.0 7.7343 88 884 1 512.416 1 512.416 6218100.0 8.434683333333334 2 885 1 513.283 1 513.283 2293370.0 5.142916666666666 157 886 1 513.285 1 513.285 4001270.0 6.52845 158 887 1 513.394 1 513.394 1470000.0 11.874166666666667 148 888 1 515.265 1 515.265 61624600.0 3.859816666666666 1 889 1 515.319 1 515.319 10674500.0 8.1431 -1 890 1 515.32 1 515.32 1463600.0 7.950483333333334 304 891 1 515.32 1 515.32 1884430.0 8.093816666666667 -1 892 1 515.32 1 515.32 2157710.0 8.1913 -1 893 1 517.28 1 517.28 21145200.0 2.96665 63 894 1 517.368 1 517.368 1522870.0 9.7347 157 895 1 519.238 1 519.238 1719730.0 8.553233333333333 280 896 1 519.238 1 519.238 3912610.0 6.966566666666667 156 897 1 519.259 1 519.259 4863960.0 6.2068 385 898 1 519.272 1 519.272 7055090.0 10.406416666666669 3 899 1 521.254 1 521.254 6886930.0 7.111016666666667 176 900 1 521.288 1 521.288 3090910.0 9.71635 13 901 1 1043.33 2 522.163 9186780.0 4.0176 -1 902 1 522.306 1 522.306 4256450.0 6.1452333333333335 385 903 1 522.358 1 522.358 1630340.0 10.09055 56 904 1 523.27 1 523.27 1667560.0 9.1778 208 905 1 523.281 1 523.281 1462530.0 7.7996 18 906 1 523.304 1 523.304 6184100.0 4.268 -1 907 1 524.373 1 524.373 3886810.0 10.317383333333334 255 908 1 525.235 1 525.235 1920080.0 3.22585 67 909 1 525.358 1 525.358 1799270.0 8.706666666666667 -1 910 1 526.023 1 526.023 1322000.0 3.112983333333333 -1 911 1 526.125 1 526.125 2339260.0 9.668783333333332 -1 912 1 526.432 1 526.432 2323150.0 8.9418 2 913 1 527.228 1 527.228 10937400.0 3.842116666666666 -1 914 1 527.264 1 527.264 36308200.0 3.8744666666666654 3 915 1 529.28 1 529.28 59519400.0 2.9639333333333338 177 916 1 529.28 1 529.28 23069900.0 3.63025 -1 917 1 531.275 1 531.275 3466580.0 9.644266666666663 106 918 1 531.366 1 531.366 1984500.0 10.524616666666669 -1 919 1 533.252 1 533.252 2074250.0 9.91765 120 920 1 533.382 1 533.382 1977800.0 10.984216666666669 -1 921 1 533.382 1 533.382 3056420.0 11.027666666666669 106 922 1 534.365 1 534.365 2837850.0 7.725433333333333 -1 923 1 535.233 1 535.233 2651610.0 5.243883333333333 -1 924 1 535.267 1 535.267 1629470.0 8.708316666666667 120 925 1 535.267 1 535.267 3001200.0 9.795783333333333 -1 926 1 535.291 1 535.291 34329900.0 2.9653 63 927 1 1071.46 2 536.229 16666200.0 7.118399999999999 78 928 1 536.286 1 536.286 2735120.0 6.155366666666667 385 929 1 536.323 1 536.323 2034170.0 7.325299999999999 4 930 1 536.38 1 536.38 1572680.0 8.342716666666666 -1 931 1 537.213 1 537.213 6343200.0 7.173900000000001 302 932 1 537.251 1 537.251 2037890.0 5.990333333333334 13 933 1 537.249 1 537.249 5501040.0 6.98385 302 934 1 537.249 1 537.249 2660110.0 6.8072 156 935 1 537.283 1 537.283 3074260.0 8.488683333333334 13 936 1 538.253 0 538.253 37693500.0 8.545933333333332 13 937 1 538.396 1 538.396 2278390.0 9.101616666666668 221 938 1 539.203 1 539.203 3520090.0 3.6085166666666666 -1 939 1 539.228 1 539.228 6150170.0 3.833383333333333 -1 940 1 539.265 1 539.265 1519810.0 6.689933333333333 176 941 1 539.32 1 539.32 2062420.0 7.7268 304 942 1 539.32 1 539.32 1977450.0 7.780733333333333 107 943 1 539.351 1 539.351 5128310.0 9.6958 -1 944 1 540.224 1 540.224 2359920.0 8.003616666666666 3 945 1 540.369 1 540.369 1922490.0 10.1042 -1 946 1 540.447 1 540.447 2128630.0 9.486183333333337 2 947 1 541.241 1 541.241 3491990.0 6.1968 -1 948 1 541.314 0 541.314 3625980.0 10.151233333333332 -1 949 1 541.336 1 541.336 1785260.0 8.3497 -1 950 1 542.242 1 542.242 8033170.0 7.07175 -1 951 1 542.385 0 542.385 2413630.0 10.292433333333332 255 952 1 543.129 1 543.129 1965300.0 8.161416666666666 258 953 1 543.26 1 543.26 36771200.0 3.861166666666666 1 954 1 543.351 1 543.351 2278850.0 9.102966666666669 -1 955 1 1087.44 2 544.218 17413500.0 7.114116666666666 78 956 1 544.364 1 544.364 6179710.0 9.722233333333332 3 957 1 544.4 1 544.4 2200600.0 8.918216666666666 466 958 1 545.145 1 545.145 1700150.0 8.029116666666667 258 959 1 545.275 1 545.275 1601390.0 5.706583333333333 158 960 1 547.16 1 547.16 1913810.0 7.975983333333334 -1 961 1 547.231 1 547.231 2792050.0 9.10025 -1 962 1 547.291 1 547.291 16176300.0 2.9495666666666667 177 963 1 547.327 1 547.327 30138200.0 5.36835 193 964 1 549.247 0 549.247 1555420.0 8.380916666666668 -1 965 1 551.241 1 551.241 3608760.0 9.455583333333331 107 966 1 551.241 1 551.241 1386610.0 9.50635 -1 967 1 551.241 1 551.241 6606560.0 9.397983333333334 -1 968 1 551.242 1 551.242 4248410.0 9.338366666666667 -1 969 1 551.242 1 551.242 2184650.0 9.274483333333334 -1 970 1 551.262 1 551.262 2245470.0 7.513050000000001 120 971 1 551.371 1 551.371 1326860.0 11.4186 3 972 1 552.26 1 552.26 6126260.0 7.2069 -1 973 1 552.295 0 552.295 17311400.0 8.462349999999999 -1 974 1 552.317 1 552.317 2762920.0 6.43655 4 975 1 1105.41 2 553.205 24226300.0 7.126483333333334 -1 976 1 553.244 1 553.244 2491210.0 5.329983333333333 156 977 1 553.244 1 553.244 1748890.0 9.158183333333334 67 978 1 553.257 1 553.257 2554720.0 9.667433333333332 -1 979 1 553.265 1 553.265 2972320.0 4.869883333333333 385 980 1 553.278 1 553.278 1976940.0 6.8278 13 981 1 553.473 1 553.473 30469000.0 8.423033333333333 269 982 1 554.132 0 554.132 21366400.0 7.11975 -1 983 1 554.281 0 554.281 5079830.0 7.764616666666667 -1 984 1 554.297 0 554.297 3502880.0 5.3399 385 985 1 554.348 1 554.348 1875430.0 7.995033333333334 88 986 1 554.385 1 554.385 1851080.0 8.224216666666667 354 987 1 555.225 1 555.225 4670020.0 7.177866666666668 302 988 1 555.259 1 555.259 25471800.0 4.2186 -1 989 1 555.293 1 555.293 2577660.0 7.24815 -1 990 1 555.293 1 555.293 53478500.0 5.36325 287 991 1 556.328 1 556.328 1712870.0 10.19345 3 992 1 556.364 1 556.364 1913700.0 7.69005 88 993 1 556.442 1 556.442 2400250.0 8.406116666666668 2 994 1 557.346 1 557.346 2752950.0 9.628833333333334 -1 995 1 558.343 1 558.343 1708780.0 9.27625 21 996 1 558.379 1 558.379 1715820.0 8.165366666666667 88 997 1 559.231 1 559.231 3388480.0 6.957666666666666 29 998 1 559.254 1 559.254 3868960.0 4.875383333333334 150 999 1 559.361 1 559.361 2405660.0 10.1973 -1 1000 1 560.335 1 560.335 1712180.0 9.688283333333334 -1 1001 1 560.359 1 560.359 1903480.0 8.490983333333334 3 1002 1 560.359 1 560.359 1506510.0 8.773833333333332 -1 1003 1 560.395 1 560.395 2781180.0 9.92825 466 1004 1 561.247 1 561.247 2054380.0 7.833266666666666 -1 1005 1 562.292 1 562.292 2441060.0 7.603616666666666 18 1006 1 562.351 1 562.351 1856950.0 10.096833333333333 -1 1007 1 562.411 0 562.411 2788700.0 10.382783333333332 466 1008 1 563.262 1 563.262 2875520.0 4.279083333333333 38 1009 1 563.265 1 563.265 2238010.0 6.3081 191 1010 1 563.322 1 563.322 6037960.0 3.752616666666667 46 1011 1 563.335 0 563.335 19586700.0 10.350733333333332 -1 1012 1 563.35 0 563.35 2322240.0 9.220116666666666 -1 1013 1 564.351 1 564.351 1416230.0 5.312783333333333 54 1014 1 564.367 1 564.367 3694700.0 10.3017 -1 1015 1 564.39 1 564.39 1599750.0 10.811516666666668 29 1016 1 565.205 1 565.205 3290320.0 6.086883333333334 75 1017 1 565.241 0 565.241 2151770.0 7.453383333333333 6 1018 1 565.242 1 565.242 2478830.0 7.466416666666666 -1 1019 1 565.278 0 565.278 2917420.0 9.4474 -1 1020 1 565.301 1 565.301 69797800.0 2.9596333333333336 173 1021 1 566.348 1 566.348 4217720.0 7.866733333333333 29 1022 1 566.563 0 566.563 5321880.0 9.468683333333331 175 1023 1 567.236 0 567.236 4806310.0 8.3474 163 1024 1 567.236 1 567.236 2489290.0 8.447433333333333 -1 1025 1 567.236 0 567.236 5039690.0 7.602266666666667 6 1026 1 567.236 1 567.236 4841390.0 8.396233333333333 -1 1027 1 567.236 1 567.236 1772990.0 7.78345 -1 1028 1 567.257 1 567.257 4454670.0 6.096733333333333 273 1029 1 567.257 1 567.257 5825140.0 7.557516666666667 6 1030 1 567.281 1 567.281 1961700.0 5.873516666666666 385 1031 1 567.366 1 567.366 2492950.0 10.112066666666667 -1 1032 1 567.366 1 567.366 1508670.0 10.712766666666663 -1 1033 1 568.328 1 568.328 1711700.0 9.179683333333331 208 1034 1 568.364 1 568.364 1702430.0 8.301016666666666 29 1035 1 568.542 1 568.542 1469470.0 8.794283333333334 175 1036 1 569.273 1 569.273 6146460.0 6.922083333333333 120 1037 1 569.345 1 569.345 2125040.0 10.809216666666666 32 1038 1 569.381 1 569.381 1857350.0 10.959933333333334 44 1039 1 570.307 1 570.307 3028960.0 9.1201 21 1040 1 570.458 1 570.458 1677670.0 8.904266666666667 2 CCMSLIB00012472783 1040.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.806322 2956.25 0.0 3.53076 8.0 0.00201416 570.458 1.0 temp/specs_ms.mgf1040 1.0 4-aminobutanoic acid_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M]+ 570.46 285.23 1.0 CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) 1.0 Positive CMMC-LIBRARY 570.46 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 BIXOTZHITGYMGF-UHFFFAOYSA-N BIXOTZHITGYMGF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids 1041 1 571.288 1 571.288 8367140.0 6.202133333333333 13 1042 1 571.288 1 571.288 2779930.0 6.25625 -1 1043 1 574.242 1 574.242 1377340.0 7.222033333333333 -1 1044 1 574.338 1 574.338 2065750.0 7.54255 21 1045 1 574.411 0 574.411 3912560.0 8.661816666666665 -1 1046 1 574.447 1 574.447 1598740.0 11.50755 280 1047 1 576.295 1 576.295 2358030.0 8.55595 -1 1048 1 576.332 1 576.332 2585120.0 9.6397 106 1049 1 577.241 1 577.241 2144880.0 7.578683333333333 21 1050 1 577.278 1 577.278 1505130.0 9.998233333333332 3 1051 1 578.346 1 578.346 1906890.0 7.707666666666666 -1 1052 1 579.22 1 579.22 1625550.0 4.939283333333334 119 1053 1 579.257 0 579.257 2188590.0 6.6777 13 1054 1 579.33 1 579.33 3199860.0 10.28835 -1 1055 1 581.238 1 581.238 44605100.0 4.746566666666666 29 1056 1 581.275 1 581.275 1925280.0 6.319266666666667 -1 1057 1 581.345 1 581.345 1654140.0 9.731483333333331 -1 1058 1 582.307 1 582.307 1551940.0 8.580366666666666 280 1059 1 582.343 1 582.343 2569870.0 7.530683333333333 -1 1060 1 582.558 1 582.558 1903130.0 9.041333333333334 175 1061 1 583.275 1 583.275 14380600.0 4.982583333333333 385 1062 1 583.327 1 583.327 2706580.0 5.960800000000001 29 1063 1 583.361 1 583.361 1966120.0 8.695933333333333 3 1064 1 583.411 1 583.411 6029810.0 5.58005 269 1065 1 584.323 1 584.323 2447920.0 7.8316 176 1066 1 584.359 1 584.359 1501380.0 7.262266666666666 -1 1067 1 584.474 1 584.474 1373340.0 9.459966666666666 2 1068 1 585.268 1 585.268 1636310.0 5.331333333333333 273 1069 1 585.377 1 585.377 2869810.0 9.132233333333334 3 1070 1 586.411 1 586.411 4355910.0 10.668533333333333 21 1071 1 587.283 1 587.283 11903900.0 3.6215166666666665 -1 1072 1 587.284 1 587.284 3325760.0 5.00925 -1 1073 1 587.32 1 587.32 68852000.0 5.3781 -1 1074 1 587.471 1 587.471 2416670.0 10.113416666666666 -1 1075 1 588.354 1 588.354 2278820.0 9.44025 3 1076 1 588.39 1 588.39 4481640.0 10.372833333333334 29 1077 1 590.333 1 590.333 1657500.0 7.5615 21 1078 1 590.406 1 590.406 2735730.0 10.870933333333332 29 1079 1 590.442 0 590.442 6395500.0 10.898033333333332 29 1080 1 592.349 1 592.349 2302080.0 6.937616666666667 21 1081 1 592.421 1 592.421 1561770.0 10.820516666666666 95 1082 1 593.26 1 593.26 13830200.0 4.007499999999999 -1 1083 1 593.346 1 593.346 2179670.0 10.366866666666663 29 1084 1 594.304 1 594.304 4205530.0 5.58175 287 1085 1 595.252 1 595.252 2512070.0 5.973866666666667 75 1086 1 595.361 1 595.361 3023700.0 10.86705 32 1087 1 596.276 1 596.276 1668090.0 7.64555 18 1088 1 597.341 1 597.341 1647790.0 9.632016666666669 -1 1089 1 598.265 1 598.265 5520700.0 5.77885 -1 1090 1 599.322 1 599.322 3566390.0 4.709866666666667 29 1091 1 1199.42 2 600.208 252682000.0 4.7519 41 1092 1 600.469 1 600.469 1413160.0 8.372383333333334 2 1093 1 602.37 1 602.37 3310770.0 10.426416666666666 4 1094 1 602.406 1 602.406 1932520.0 10.310266666666667 -1 1095 1 603.22 1 603.22 25043400.0 4.73745 29 1096 1 603.255 1 603.255 2928660.0 6.522783333333334 -1 1097 1 609.319 0 609.319 4816520.0 10.391733333333333 148 1098 1 609.453 1 609.453 3623520.0 10.107983333333332 148 1099 1 611.21 1 611.21 4345250.0 5.0475666666666665 -1 1100 1 611.333 1 611.333 4743290.0 5.6414833333333325 287 1101 1 611.429 1 611.429 3126750.0 6.992066666666667 -1 1102 1 614.485 1 614.485 1777550.0 8.881933333333334 2 CCMSLIB00012472351 1102.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.801928 1968.69 0.0 0.0 9.0 0.0 614.485 1.0 temp/specs_ms.mgf1102 1.0 L-lysine_(E) -dec-2-enoyl chloride LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M+NH4]+ 614.485 298.226 1.0 CCCCCCC/C=C/C(=O)NCCCC[C@H](N)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21)/b12-8+/t14-/m0/s1 1.0 Positive CMMC-LIBRARY 614.485 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H30N2O3 KALOTFZSTYHNHE-BCNIOPEESA-N KALOTFZSTYHNHE 1103 1 615.211 1 615.211 4200770.0 9.331 31 1104 1 615.227 1 615.227 3831630.0 5.913883333333334 29 1105 1 615.242 1 615.242 10002700.0 3.984483333333333 324 1106 1 615.46 1 615.46 2107170.0 7.514799999999999 106 1107 1 615.46 1 615.46 1598620.0 10.94345 -1 1108 1 615.46 1 615.46 2193300.0 10.246866666666667 -1 1109 1 616.349 1 616.349 1839850.0 10.202733333333333 4 1110 1 616.421 1 616.421 3505960.0 10.381433333333332 95 1111 1 617.26 1 617.26 10002400.0 3.5236500000000004 316 1112 1 617.264 1 617.264 5669660.0 5.45725 -1 1113 1 618.364 1 618.364 2417310.0 9.264883333333334 4 1114 1 618.437 1 618.437 1877110.0 10.882683333333334 95 1115 1 619.273 1 619.273 37589800.0 3.8700166666666656 219 1116 1 1239.58 2 620.292 25924800.0 2.9766666666666666 359 1117 1 620.38 1 620.38 2361090.0 8.502266666666667 4 1118 1 621.268 1 621.268 1492790.0 6.304633333333333 75 1119 1 622.263 1 622.263 2565720.0 5.210266666666667 119 1120 1 622.338 1 622.338 2841620.0 7.383 333 1121 1 623.283 1 623.283 2258090.0 6.4177 75 1122 1 623.304 1 623.304 149760000.0 2.99975 320 1123 1 623.305 1 623.305 2366630.0 2.9438 21 1124 1 626.242 1 626.242 1594930.0 7.543916666666666 18 1125 1 630.328 1 630.328 2206150.0 9.216883333333334 4 1126 1 631.179 1 631.179 6498290.0 3.3836 -1 1127 1 631.205 1 631.205 1596930.0 8.40475 31 1128 1 632.253 1 632.253 3120530.0 5.918566666666666 29 1129 1 633.315 1 633.315 8201260.0 5.562266666666667 287 1130 1 634.15 1 634.15 8656850.0 4.837016666666667 7 1131 1 634.359 1 634.359 2085430.0 7.535066666666666 4 1132 1 634.386 1 634.386 2052460.0 6.809916666666667 -1 1133 1 635.157 1 635.157 56169300.0 4.782383333333333 7 1134 1 635.211 1 635.211 10151400.0 3.7586 16 1135 1 635.238 1 635.238 24943000.0 3.871366666666667 219 1136 1 635.333 0 635.333 4821200.0 8.460683333333334 -1 1137 1 636.322 1 636.322 13545600.0 5.659683333333334 16 1138 1 637.209 1 637.209 2835180.0 5.922616666666667 38 1139 1 637.307 1 637.307 1967540.0 9.7436 81 CCMSLIB00010114511 1139.0 specs_ms.mgf BERKELEY-LAB.mgf 0.90068 999.999 0.0 7.85324 16.0 0.00500488 637.307 1.0 temp/specs_ms.mgf1139 1.0 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates 1140 1 639.242 1 639.242 26194900.0 3.4478 -1 1141 1 639.314 1 639.314 10053000.0 4.726699999999999 11 1142 1 641.242 0 641.242 27367800.0 4.646516666666667 128 1143 1 641.332 1 641.332 21760700.0 4.628716666666667 128 1144 1 644.344 1 644.344 2235430.0 7.843583333333333 4 1145 1 647.199 1 647.199 1813760.0 6.3895 29 1146 1 652.37 1 652.37 3466790.0 6.9349 4 1147 1 654.234 1 654.234 19415000.0 2.98525 155 1148 1 654.333 1 654.333 2558980.0 9.742233333333331 81 1149 1 655.434 1 655.434 1367090.0 9.450116666666666 -1 1150 1 656.253 1 656.253 2622160.0 6.996583333333334 187 1151 1 659.288 1 659.288 2701150.0 9.751266666666668 -1 1152 1 1323.57 2 662.284 13243400.0 4.601866666666667 123 1153 1 663.278 1 663.278 1906150.0 7.179233333333333 75 1154 1 664.225 1 664.225 1816110.0 6.383783333333333 29 1155 1 664.244 1 664.244 3502480.0 5.651333333333333 -1 1156 1 669.181 1 669.181 1531080.0 6.419066666666667 -1 1157 1 670.171 1 670.171 9967080.0 3.4635333333333334 319 1158 1 671.393 1 671.393 2677940.0 9.496433333333332 21 1159 1 1349.56 2 675.278 11342800.0 7.10965 78 1160 1 677.271 1 677.271 4014670.0 4.317733333333334 -1 1161 1 677.416 1 677.416 2154520.0 9.66005 119 1162 1 678.235 1 678.235 1726150.0 7.278433333333334 -1 1163 1 682.364 1 682.364 3555610.0 9.752633333333334 81 1164 1 685.275 1 685.275 5735710.0 2.9937 8 1165 1 688.225 1 688.225 1902550.0 7.455066666666666 -1 1166 1 688.287 1 688.287 4208560.0 5.1738 47 1167 1 689.496 1 689.496 2166310.0 10.334616666666667 -1 1168 1 690.303 1 690.303 2500420.0 5.293483333333333 47 1169 1 694.469 1 694.469 4023040.0 9.494033333333334 21 1170 1 697.321 1 697.321 1816670.0 7.681733333333333 -1 1171 1 698.5 1 698.5 1526590.0 12.188116666666668 106 1172 1 699.398 1 699.398 2710650.0 10.201383333333332 119 1173 1 702.258 1 702.258 11238700.0 4.4399 -1 1174 1 706.297 1 706.297 6387070.0 5.162316666666666 47 1175 1 709.381 1 709.381 3949360.0 5.10685 193 1176 1 713.275 1 713.275 1683210.0 6.735616666666667 187 1177 1 713.331 1 713.331 1724180.0 9.99035 23 1178 1 715.346 1 715.346 4469910.0 9.520066666666668 -1 1179 1 717.362 1 717.362 2283420.0 8.866316666666668 -1 1180 1 719.334 1 719.334 2423560.0 9.651016666666669 -1 1181 1 724.515 0 724.515 2358730.0 12.063466666666669 -1 1182 1 726.53 1 726.53 3417300.0 12.18435 106 1183 1 726.531 1 726.531 3333680.0 12.061083333333332 163 1184 1 731.341 1 731.341 1998610.0 8.754966666666666 23 1185 1 735.277 1 735.277 6488040.0 4.399766666666666 67 1186 1 736.407 1 736.407 1720830.0 9.9921 21 1187 1 737.292 1 737.292 3489040.0 4.290983333333333 67 1188 1 738.422 1 738.422 4442260.0 9.53395 -1 1189 1 738.508 1 738.508 2113930.0 10.133366666666666 501 1190 1 741.4 1 741.4 4976280.0 9.304 21 1191 1 742.539 1 742.539 1977560.0 10.127383333333334 501 1192 1 747.325 1 747.325 2578420.0 5.2279 47 1193 1 754.417 1 754.417 1635910.0 8.845400000000001 3 1194 1 754.49 1 754.49 2813240.0 9.51685 4 1195 1 761.34 1 761.34 2032210.0 5.523083333333333 159 1196 1 763.319 1 763.319 2215700.0 5.24705 57 1197 1 1531.72 2 766.362 8435130.0 7.128299999999999 -1 1198 1 777.335 1 777.335 4071420.0 5.19595 277 1199 1 781.393 1 781.393 1865710.0 11.395616666666664 -1 1200 1 783.408 1 783.408 2766840.0 11.1828 -1 1201 1 783.408 1 783.408 2465200.0 10.957633333333332 -1 1202 1 787.356 1 787.356 4437190.0 5.495916666666667 47 1203 1 789.371 1 789.371 1735210.0 5.751933333333333 18 1204 1 791.351 1 791.351 2358150.0 5.236800000000001 358 1205 1 794.448 1 794.448 3074480.0 10.521583333333332 3 1206 1 795.468 1 795.468 28250800.0 5.3697 128 1207 1 797.388 1 797.388 2240040.0 10.293783333333332 23 1208 1 797.389 0 797.389 2753770.0 10.48755 -1 1209 1 799.403 1 799.403 5893120.0 10.393083333333331 23 1210 1 799.404 1 799.404 2505680.0 10.685133333333331 23 1211 1 803.35 1 803.35 2433030.0 5.278016666666667 -1 1212 1 803.387 1 803.387 4528520.0 5.863533333333334 18 1213 1 804.469 1 804.469 2519500.0 11.3941 21 1214 1 806.484 1 806.484 2336090.0 10.974083333333336 -1 1215 1 810.443 1 810.443 2177050.0 9.9313 3 1216 1 811.367 1 811.367 1904130.0 10.17645 23 1217 1 813.383 0 813.383 2871390.0 9.618566666666668 23 1218 1 815.398 1 815.398 2307950.0 9.091516666666667 23 1219 1 817.414 1 817.414 2630210.0 9.484483333333332 -1 1220 1 818.362 1 818.362 3403310.0 5.075833333333334 47 1221 1 819.345 1 819.345 1876290.0 5.2991 125 1222 1 819.381 1 819.381 2660860.0 5.785633333333333 57 1223 1 820.463 1 820.463 2082330.0 10.335983333333331 21 1224 1 821.396 1 821.396 25718800.0 4.616083333333333 3 1225 1 821.467 1 821.467 6237340.0 10.689083333333334 21 1226 1 822.479 1 822.479 4498400.0 10.38775 3 1227 1 825.383 1 825.383 2872430.0 9.620366666666666 -1 1228 1 827.542 1 827.542 3380590.0 6.195433333333333 -1 1229 1 831.393 1 831.393 1780620.0 9.082533333333334 23 1230 1 833.409 1 833.409 2059010.0 8.7326 23 1231 1 836.458 1 836.458 2745760.0 10.216316666666668 21 1232 1 837.37 1 837.37 2502440.0 6.1466 159 1233 1 838.414 1 838.414 1749230.0 10.653416666666669 -1 1234 1 838.474 1 838.474 1746060.0 9.092866666666668 3 1235 1 840.489 1 840.489 1826170.0 9.500816666666667 3 1236 1 841.378 1 841.378 1528870.0 8.977333333333332 23 1237 1 842.577 0 842.577 2608300.0 5.604150000000001 -1 1238 1 843.196 1 843.196 4544350.0 4.3708 257 1239 1 844.377 1 844.377 4336000.0 5.494466666666667 18 1240 1 847.227 1 847.227 10322000.0 4.104183333333333 -1 1241 1 853.365 1 853.365 3831540.0 5.570316666666667 159 1242 1 853.45 1 853.45 2889270.0 7.006516666666667 -1 1243 1 853.561 1 853.561 10245100.0 7.068183333333334 -1 1244 1 854.469 1 854.469 1824230.0 9.080783333333333 3 1245 1 857.417 1 857.417 7360330.0 4.607233333333334 3 1246 1 860.371 1 860.371 1756260.0 5.3183 57 1247 1 861.297 1 861.297 8172380.0 4.6539166666666665 257 1248 1 861.49 1 861.49 2216430.0 10.65175 3 1249 1 862.279 1 862.279 2216240.0 7.516166666666667 -1 1250 1 863.192 1 863.192 5160570.0 4.12545 41 1251 1 864.453 1 864.453 2043450.0 9.210733333333334 67 1252 1 874.444 1 874.444 14567200.0 4.58605 3 1253 1 875.616 1 875.616 3100420.0 11.172516666666668 -1 1254 1 876.382 1 876.382 2903820.0 5.871766666666667 47 1255 1 878.157 1 878.157 6435550.0 4.105533333333333 7 1256 1 879.398 1 879.398 11437300.0 4.576083333333333 257 1257 1 882.5 1 882.5 2149740.0 10.3985 -1 1258 1 883.461 1 883.461 2029440.0 7.37705 -1 1259 1 890.417 0 890.417 4423690.0 5.6315333333333335 277 1260 1 902.455 1 902.455 1955770.0 6.336783333333333 18 1261 1 911.418 1 911.418 2218000.0 7.170566666666667 360 1262 1 911.491 1 911.491 10967900.0 7.061400000000001 360 1263 1 915.451 1 915.451 3640330.0 6.445049999999999 -1 1264 1 919.301 1 919.301 2125150.0 6.505166666666667 -1 1265 1 924.265 1 924.265 109221000.0 4.763616666666667 7 1266 1 931.445 1 931.445 1807670.0 5.82125 18 1267 1 933.545 1 933.545 6833080.0 7.090783333333333 360 1268 1 938.477 1 938.477 6895010.0 5.640133333333334 287 1269 1 947.419 1 947.419 3066340.0 6.06705 159 1270 1 954.39 1 954.39 19520500.0 2.9753 155 1271 1 961.456 1 961.456 3705640.0 9.616266666666666 -1 1272 1 978.296 1 978.296 13163600.0 3.4837 319 1273 1 993.569 1 993.569 2047850.0 9.458616666666668 124 1274 1 1031.75 1 1031.75 2096350.0 11.8477 -1 1275 1 1040.57 1 1040.57 2026500.0 11.8314 -1 1276 1 1042.59 1 1042.59 2893390.0 9.286216666666666 21 1277 1 1045.53 1 1045.53 2121430.0 11.811116666666669 -1 1278 1 1045.6 0 1045.6 54212100.0 9.318666666666669 -1 1279 1 1047.54 1 1047.54 7467910.0 9.272183333333334 124 1280 1 1051.58 1 1051.58 2265350.0 8.5148 124 1281 1 1063.52 1 1063.52 6260550.0 9.311866666666669 124 1282 1 1065.55 1 1065.55 1949850.0 8.527466666666667 124 1283 1 1068.6 1 1068.6 2138850.0 11.8337 -1 1284 1 1070.62 1 1070.62 3511300.0 9.284866666666666 21 1285 1 1077.55 1 1077.55 6853490.0 9.379416666666666 124 1286 1 1079.53 1 1079.53 2489360.0 7.594766666666667 124 1287 1 1079.75 1 1079.75 1805240.0 11.5037 124 1288 1 1086.55 1 1086.55 5846210.0 9.313233333333333 124 1289 1 1105.51 1 1105.51 5489890.0 6.963399999999999 526 1290 1 1115.56 1 1115.56 4427800.0 6.943183333333334 526 1291 1 1309.77 1 1309.77 2123340.0 11.41475 124 1292 1 1377.83 1 1377.83 8647250.0 7.0704 360 1293 1 1575.81 1 1575.81 6483670.0 10.581116666666668 -1 nf_output/networking/components/0000755000000000000000000000000014616265156016167 5ustar rootrootnf_output/networking/components/component_101.graphml0000644000000000000000000000433314616265155022130 0ustar rootroot 339.121 3.0 3.0 0 129 205.05 3.15 3.15 0 129 345.095 3.08 3.08 0 129 -134.071 -134 0.6893 0 39 448 129 -5.974 -5 0.6986 0 448 467 129 nf_output/networking/components/component_105.graphml0000644000000000000000000000433014616265155022131 0ustar rootroot 276.16 5.18 5.18 0 77 361.213 4.36 4.36 0 77 362.197 4.69 4.69 0 77 -86.037 -86 0.6583 0 183 521 77 -0.984 0 0.8171 0 519 521 77 nf_output/networking/components/component_33.graphml0000644000000000000000000001103114616265155022045 0ustar rootroot 313.105 4.75 4.75 0 60 342.301 7.55 7.55 0 60 317.209 6.97 6.97 0 60 437.093 9.63 9.63 0 60 359.147 5.48 5.48 0 60 329.1 3.2 3.2 0 60 331.189 5.27 5.27 0 60 252.121 2.56 2.56 0 60 -4.104 -4 0.7672 0 350 326 60 -29.196 -29 0.6719 0 326 457 60 -13.98 -13 0.7046 0 350 418 60 -77.946 -77 0.6668 0 514 699 60 -107.026 -107 0.6694 0 123 514 60 -30.047 -30 0.6833 0 514 405 60 -27.958 -27 0.6991 0 514 418 60 nf_output/networking/components/component_37.graphml0000644000000000000000000000340614616265155022060 0ustar rootroot 493.184 5.77 5.77 0 171 375.142 3.76 3.76 0 171 -118.042 -118 0.679 0 544 847 171 nf_output/networking/components/component_109.graphml0000644000000000000000000000340614616265155022140 0ustar rootroot 639.314 4.73 4.73 0 11 493.169 3.16 3.16 0 11 -146.145 -146 0.768 0 846 1141 11 nf_output/networking/components/component_18.graphml0000644000000000000000000000716414616265155022064 0ustar rootroot 397.202 3.65 3.65 0 154 497.254 3.88 3.88 0 154 501.285 2.96 2.96 0 154 481.259 3.65 3.65 0 154 465.264 2.96 2.96 0 154 399.217 6.62 6.62 0 154 -2.015 -2 0.8274 0 598 600 154 -84.057 -84 0.7724 0 598 817 154 -15.995 -15 0.7448 0 859 817 154 -102.068 -102 0.7653 0 866 600 154 -66.047 -66 0.811 0 770 600 154 nf_output/networking/components/component_126.graphml0000644000000000000000000000613114616265155022135 0ustar rootroot 423.202 3.7 3.7 0 317 405.191 3.68 3.68 0 317 Spectral Match to N-Oleoyl-N-methyltaurine from NIST14 CCCCCCCC/C=C\\CCCCCCCC(=O)N(C)CCS(=O)(=O)O InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10- Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids -18.011 -18 0.8566 0 616 654 317 nf_output/networking/components/component_122.graphml0000644000000000000000000000577114616265155022142 0ustar rootroot 299.128 5.39 5.39 0 116 Pipofezine CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 "InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3" Organic nitrogen compounds Organonitrogen compounds Amines nan nan Alkaloids 313.144 5.39 5.39 0 116 -14.016 -14 0.6534 0 327 267 116 nf_output/networking/components/component_14.graphml0000644000000000000000000000340414616265155022051 0ustar rootroot 449.179 4.98 4.98 0 396 493.259 3.91 3.91 0 396 -44.08 -44 0.5858 0 735 850 396 nf_output/networking/components/component_10.graphml0000644000000000000000000000663314616265155022054 0ustar rootroot 273.185 4.42 4.42 0 65 273.146 3.69 3.69 0 65 231.138 5.45 5.45 0 65 273.112 3.43 3.43 0 65 245.117 3.48 3.48 0 65 -0.073 0 0.8187 0 174 170 65 -0.039 0 0.7619 0 174 173 65 -28.029 -28 0.7821 0 104 173 65 -0.034 0 0.8358 0 170 173 65 -13.979 -13 0.7618 0 104 83 65 nf_output/networking/components/component_71.graphml0000644000000000000000000000434114616265155022055 0ustar rootroot 246.222 7.25 7.25 0 182 304.191 4.88 4.88 0 182 274.217 7.26 7.26 0 182 -27.995 -27 0.8813 0 176 107 182 -29.974 -29 0.7938 0 284 176 182 nf_output/networking/components/component_81.graphml0000644000000000000000000000623614616265155022063 0ustar rootroot 566.563 9.47 9.47 0 175 230.139 2.51 2.51 0 175 568.542 8.79 8.79 0 175 212.128 2.5 2.5 0 175 582.558 9.04 9.04 0 175 -15.995 -15 0.9027 0 1060 1022 175 -338.403 -338 0.5799 0 80 1035 175 -18.011 -18 0.7308 0 80 52 175 -14.016 -14 0.8354 0 1060 1035 175 nf_output/networking/components/component_85.graphml0000644000000000000000000001717314616265155022071 0ustar rootroot 425.306 8.05 8.05 0 14 473.29 9.23 9.23 0 14 441.3 9.14 9.14 0 14 379.212 6.25 6.25 0 14 443.316 6.54 6.54 0 14 427.321 11.16 11.16 0 14 425.137 9.66 9.66 0 14 474.359 9.7 9.7 0 14 488.374 10.0 10.0 0 14 429.3 10.14 10.14 0 14 -0.169 0 0.8488 0 658 665 14 -18.01 -18 0.7348 0 715 665 14 -47.984 -47 0.7406 0 665 798 14 -15.994 -15 0.7604 0 665 708 14 -48.153 -48 0.8254 0 658 798 14 -45.969 -45 0.832 0 673 798 14 -31.99 -31 0.7846 0 798 708 14 -16.163 -16 0.8092 0 658 708 14 -2.016 -2 0.7651 0 715 708 14 -13.979 -13 0.7742 0 673 708 14 -64.104 -64 0.7634 0 715 553 14 -14.016 -14 0.737 0 678 715 14 -18.179 -18 0.7256 0 658 715 14 -15.995 -15 0.7483 0 715 673 14 -2.184 -2 0.808 0 658 673 14 -61.053 -61 0.7569 0 836 673 14 -14.015 -14 0.7837 0 836 801 14 nf_output/networking/components/component_75.graphml0000644000000000000000000000340514616265155022061 0ustar rootroot 311.164 5.91 5.91 0 114 331.116 3.14 3.14 0 114 -19.952 -19 0.6232 0 319 411 114 nf_output/networking/components/component_143.graphml0000644000000000000000000000340614616265155022136 0ustar rootroot 615.211 9.33 9.33 0 31 631.205 8.4 8.4 0 31 -15.994 -15 0.8285 0 1103 1127 31 nf_output/networking/components/component_79.graphml0000644000000000000000000000525614616265155022073 0ustar rootroot 515.265 3.86 3.86 0 1 415.212 3.88 3.88 0 1 543.26 3.86 3.86 0 1 383.331 9.8 9.8 0 1 -27.995 -27 0.8762 0 953 888 1 -100.053 -100 0.7228 0 888 640 1 -31.881 -31 0.7151 0 564 640 1 nf_output/networking/components/component_147.graphml0000644000000000000000000000341014616265155022135 0ustar rootroot 553.473 8.42 8.42 0 269 583.411 5.58 5.58 0 269 -29.938 -29 0.8654 0 981 1064 269 nf_output/networking/components/component_89.graphml0000644000000000000000000000671214616265155022072 0ustar rootroot 633.315 5.56 5.56 0 287 555.293 5.36 5.36 0 287 938.477 5.64 5.64 0 287 594.304 5.58 5.58 0 287 611.333 5.64 5.64 0 287 -39.011 -39 0.9095 0 1084 1129 287 -305.162 -305 0.9473 0 1268 1129 287 -21.982 -21 0.784 0 1129 1100 287 -39.011 -39 0.8877 0 1084 990 287 -344.173 -344 0.9235 0 1084 1268 287 nf_output/networking/components/component_56.graphml0000644000000000000000000000527214616265155022064 0ustar rootroot 320.15 6.48 6.48 0 164 426.159 5.05 5.05 0 164 322.165 5.2 5.2 0 164 448.141 5.12 5.12 0 164 -2.015 -2 0.7474 0 362 377 164 -21.982 -21 0.8761 0 731 667 164 -103.994 -103 0.8331 0 377 667 164 nf_output/networking/components/component_7.graphml0000644000000000000000000000340214616265156021772 0ustar rootroot 247.167 10.1 10.1 0 345 247.133 3.91 3.91 0 345 -0.034 0 0.8641 0 112 110 345 nf_output/networking/components/component_168.graphml0000644000000000000000000000560214616265155022145 0ustar rootroot 454.294 7.47 7.47 0 475 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 nan nan nan nan nan nan nan nan 478.293 7.17 7.17 0 475 -23.999 -23 0.7831 0 811 751 475 nf_output/networking/components/component_3.graphml0000644000000000000000000000434114616265156021771 0ustar rootroot 467.189 3.32 3.32 0 367 421.184 4.92 4.92 0 367 451.195 4.57 4.57 0 367 -15.994 -15 0.9034 0 741 774 367 -30.011 -30 0.7618 0 652 741 367 nf_output/networking/components/component_52.graphml0000644000000000000000000000476214616265155022063 0ustar rootroot 567.257 7.56 7.56 0 6 565.241 7.45 7.45 0 6 567.236 7.6 7.6 0 6 -2.016 -2 0.8271 0 1017 1029 6 -0.021 0 0.8629 0 1029 1025 6 -1.995 -1 0.832 0 1017 1025 6 nf_output/networking/components/component_164.graphml0000644000000000000000000000341114616265155022135 0ustar rootroot 363.178 6.61 6.61 0 44 569.381 10.96 10.96 0 44 -206.203 -206 0.7958 0 1038 523 44 nf_output/networking/components/component_160.graphml0000644000000000000000000000340714616265155022136 0ustar rootroot 334.274 5.84 5.84 0 354 554.385 8.22 8.22 0 354 -220.111 -220 0.8497 0 986 430 354 nf_output/networking/components/component_156.graphml0000644000000000000000000000622614616265155022145 0ustar rootroot 637.209 5.92 5.92 0 38 563.262 4.28 4.28 0 38 476.135 4.07 4.07 0 38 435.109 4.0 4.0 0 38 432.146 4.41 4.41 0 38 -205.063 -205 0.8027 0 686 1138 38 -73.947 -73 0.8324 0 1138 1008 38 -43.989 -43 0.8036 0 686 807 38 -2.963 -2 0.8259 0 686 697 38 nf_output/networking/components/component_98.graphml0000644000000000000000000000715014616265155022067 0ustar rootroot 481.293 8.93 8.93 0 22 317.209 7.03 7.03 0 22 465.298 10.01 10.01 0 22 497.288 6.91 6.91 0 22 439.137 4.31 4.31 0 22 481.293 9.12 9.12 0 22 -15.995 -15 0.9072 0 860 818 22 0.0 0 0.7166 0 818 820 22 -148.089 -148 0.7029 0 772 348 22 -164.084 -164 0.684 0 348 820 22 -42.156 -42 0.687 0 705 820 22 nf_output/networking/components/component_68.graphml0000644000000000000000000000625414616265155022070 0ustar rootroot 425.267 6.19 6.19 0 159 947.419 6.07 6.07 0 159 837.37 6.15 6.15 0 159 761.34 5.52 5.52 0 159 853.365 5.57 5.57 0 159 -428.098 -428 0.8284 0 661 1241 159 -186.079 -186 0.8623 0 1269 1195 159 -15.995 -15 0.8107 0 1241 1232 159 -76.03 -76 0.8471 0 1195 1232 159 nf_output/networking/components/component_152.graphml0000644000000000000000000000636514616265155022145 0ustar rootroot 622.338 7.38 7.38 0 333 483.272 6.6 6.6 0 333 331.116 3.44 3.44 0 333 483.165 4.24 4.24 0 333 -139.173 -139 0.6439 0 824 1120 333 -139.066 -139 0.6216 0 1120 827 333 -0.107 0 0.9768 0 824 827 333 -152.156 -152 0.5962 0 409 827 333 -152.049 -152 0.6206 0 824 409 333 nf_output/networking/components/component_64.graphml0000644000000000000000000001442014616265155022056 0ustar rootroot 165.055 3.46 3.46 0 84 2-METHOXYCINNAMALDEHYDE COC1=C(C=CC=C1)/C=C/C=O "InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+" nan nan nan Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids 217.05 2.36 2.36 0 84 189.055 4.76 4.76 0 84 165.091 3.69 3.69 0 84 253.071 3.91 3.91 0 84 193.05 9.42 9.42 0 84 205.122 5.06 5.06 0 84 195.065 2.79 2.79 0 84 -30.01 -30 0.7521 0 35 2 84 -0.036 0 0.7899 0 3 2 84 -24.0 -24 0.8287 0 2 23 84 -27.995 -27 0.8209 0 2 31 84 -27.995 -27 0.8118 0 55 23 84 -23.964 -23 0.7883 0 3 23 84 -40.031 -40 0.7724 0 40 3 84 -58.006 -58 0.7578 0 35 127 84 -2.015 -2 0.9838 0 35 31 84 nf_output/networking/components/component_94.graphml0000644000000000000000000000341314616265155022061 0ustar rootroot 635.238 3.87 3.87 0 219 619.273 3.87 3.87 0 219 -15.965 -15 0.8431 0 1115 1135 219 nf_output/networking/components/component_90.graphml0000644000000000000000000000340214616265155022053 0ustar rootroot 517.368 9.73 9.73 0 157 513.283 5.14 5.14 0 157 -4.085 -4 0.571 0 894 885 157 nf_output/networking/components/component_60.graphml0000644000000000000000000000341314616265155022052 0ustar rootroot 1115.56 6.94 6.94 0 526 1105.51 6.96 6.96 0 526 -10.043 -10 0.9343 0 1290 1289 526 nf_output/networking/components/component_171.graphml0000644000000000000000000000340214616265155022133 0ustar rootroot 261.221 6.5 6.5 0 346 243.211 7.52 7.52 0 346 -18.01 -18 0.8646 0 102 142 346 nf_output/networking/components/component_175.graphml0000644000000000000000000000434014616265155022141 0ustar rootroot 1071.46 7.12 7.12 0 78 1087.44 7.11 7.11 0 78 1349.56 7.11 7.11 0 78 -15.978 -15 0.5984 0 927 955 78 -262.12 -262 0.6675 0 955 1159 78 nf_output/networking/components/component_43.graphml0000644000000000000000000007002614616265155022057 0ustar rootroot 385.274 5.35 5.35 0 46 307.191 4.19 4.19 0 46 371.295 6.65 6.65 0 46 Massbank:FFF00002 Cholesterol CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids 311.222 4.15 4.15 0 46 (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one CC(=O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)C2[C@@H](O)[C@H](O)[C@@]1(C)O InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14?,15+,17-,18+/m1/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Diterpenoids Labdane diterpenoids Terpenoids 313.238 4.41 4.41 0 46 5-(8,11,14-pentadecatrienyl)resorcinol C=CC/C=C\\C/C=C\\CCCCCCCc1cc(O)cc(O)c1 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- Benzenoids Phenols Benzenediols Aromatic polyketides Catechols with side chains Polyketides 293.212 4.15 4.15 0 46 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0 , ?.0?,?]hexadecan-5-ol CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3 InChI=1S/C19H32O2/c1-17-7-3-8-18(2,21)15(17)6-9-19-10-13(4-5-16(17)19)14(11-19)12-20/h13-16,20-21H,3-12H2,1-2H3 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Norkaurane diterpenoids Terpenoids 403.285 6.18 6.18 0 46 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1 Organic oxygen compounds Organooxygen compounds Alcohols and polyols Diterpenoids Cembrane diterpenoids|Dolabellane diterpenoids Terpenoids 410.306 6.31 6.31 0 46 313.105 4.27 4.27 0 46 369.279 6.33 6.33 0 46 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C InChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3 nan nan nan Diterpenoids Cassane diterpenoids Terpenoids 277.216 4.4 4.4 0 46 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 nan nan nan nan nan nan nan nan 327.217 4.42 4.42 0 46 333.204 4.68 4.68 0 46 401.269 3.75 3.75 0 46 367.264 6.18 6.18 0 46 293.172 2.19 2.19 0 46 331.188 4.54 4.54 0 46 357.316 9.07 9.07 0 46 295.227 4.49 4.49 0 46 Luvangetin COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2 InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3 Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins Coumarins Pyranocoumarins|Simple coumarins Shikimates and Phenylpropanoids 325.201 4.2 4.2 0 46 312.254 7.0 7.0 0 46 337.274 7.75 7.75 0 46 279.232 6.47 6.47 0 46 gamma-linolenic acid CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-" Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 349.253 6.22 6.22 0 46 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(O)C1=CCOC1=O InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15?,16+,17-,19+,20+/m1/s1 Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpenoids Labdane diterpenoids Terpenoids 299.126 4.52 4.52 0 46 383.259 3.76 3.76 0 46 276.232 7.84 7.84 0 46 Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates|Octadecanoids Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids Fatty acids 341.321 11.18 11.18 0 46 563.322 3.75 3.75 0 46 385.274 6.55 6.55 0 46 292.227 5.34 5.34 0 46 -18.011 -18 0.7915 0 610 568 46 -18.01 -18 0.8658 0 568 531 46 -15.995 -15 0.7994 0 568 534 46 -15.995 -15 0.8535 0 568 605 46 -4.031 -4 0.8464 0 320 303 46 -18.01 -18 0.8909 0 391 303 46 -13.979 -13 0.7923 0 569 537 46 -31.99 -31 0.7875 0 610 537 46 -13.979 -13 0.8474 0 537 510 46 -18.01 -18 0.9004 0 251 320 46 -34.006 -34 0.8112 0 191 320 46 -2.016 -2 0.8455 0 328 320 46 -15.995 -15 0.7895 0 320 256 46 -37.006 -37 0.83 0 185 328 46 -20.026 -20 0.7994 0 251 328 46 -34.006 -34 0.7898 0 328 196 46 -0.984 0 0.7916 0 328 323 46 -16.98 -16 0.8118 0 185 251 46 -19.042 -19 0.8642 0 251 323 46 -2.015 -2 0.8068 0 251 256 46 -19.893 -19 0.8635 0 251 325 46 -15.996 -15 0.8586 0 251 191 46 -13.98 -13 0.8013 0 251 196 46 -34.006 -34 0.7822 0 610 534 46 -2.016 -2 0.8272 0 610 605 46 -41.027 -41 0.7863 0 534 625 46 -28.216 -28 0.7848 0 455 325 46 -0.851 0 0.8348 0 325 323 46 -2.015 -2 0.861 0 531 534 46 -31.99 -31 0.8381 0 605 534 46 -13.98 -13 0.7842 0 563 534 46 -35.038 -35 0.8736 0 191 323 46 -18.011 -18 0.8524 0 191 256 46 -2.016 -2 0.8167 0 391 398 46 -2.016 -2 0.7898 0 415 427 46 -40.032 -40 0.8087 0 250 427 46 -34.005 -34 0.8164 0 531 605 46 -162.053 -162 0.8508 0 1010 605 46 -18.011 -18 0.808 0 531 492 46 -92.102 -92 0.7822 0 569 250 46 -15.995 -15 0.7932 0 455 510 46 -18.995 -18 0.8023 0 185 256 46 -17.027 -17 0.7922 0 323 256 46 -36.022 -36 0.8521 0 185 323 46 -38.148 -38 0.7823 0 266 446 46 -3.0 -3 0.822 0 185 196 46 -19.894 -19 0.7892 0 196 266 46 -6.899 -6 0.8419 0 266 243 46 -43.953 -43 0.8668 0 569 455 46 nf_output/networking/components/component_179.graphml0000644000000000000000000000340414616265155022145 0ustar rootroot 285.11 6.81 6.81 0 535 351.215 4.18 4.18 0 535 -66.105 -66 0.6373 0 495 214 535 nf_output/networking/components/component_47.graphml0000644000000000000000000000527614616265155022070 0ustar rootroot 634.15 4.84 4.84 0 7 878.157 4.11 4.11 0 7 635.157 4.78 4.78 0 7 924.265 4.76 4.76 0 7 -1.007 -1 0.6228 0 1130 1133 7 -290.115 -290 0.7204 0 1130 1265 7 -46.108 -46 0.6427 0 1265 1255 7 nf_output/networking/components/component_118.graphml0000644000000000000000000000340514616265155022137 0ustar rootroot 287.092 3.08 3.08 0 236 307.118 3.02 3.02 0 236 -20.026 -20 0.6877 0 296 218 236 nf_output/networking/components/component_26.graphml0000644000000000000000000002104514616265155022055 0ustar rootroot 531.275 9.64 9.64 0 106 415.212 6.48 6.48 0 106 "1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C "InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-" nan nan nan nan nan nan 576.332 9.64 9.64 0 106 726.53 12.18 12.18 0 106 469.199 7.37 7.37 0 106 533.382 11.03 11.03 0 106 437.194 6.48 6.48 0 106 460.27 6.5 6.5 0 106 445.184 3.68 3.68 0 106 615.46 7.51 7.51 0 106 698.5 12.19 12.19 0 106 -45.057 -45 0.917 0 1048 917 106 -116.063 -116 0.937 0 917 639 106 -71.005 -71 0.7857 0 917 761 106 -283.288 -283 0.8433 0 1171 639 106 -200.248 -200 0.7651 0 1106 639 106 -53.987 -53 0.7034 0 784 639 106 -161.12 -161 0.861 0 1048 639 106 -45.058 -45 0.8436 0 761 639 106 -150.198 -150 0.7519 0 1048 1182 106 -116.062 -116 0.8413 0 1048 761 106 -96.188 -96 0.7019 0 921 700 106 -178.266 -178 0.7243 0 1106 700 106 -170.276 -170 0.7035 0 1106 720 106 nf_output/networking/components/component_22.graphml0000644000000000000000000000434014616265155022050 0ustar rootroot 409.274 7.05 7.05 0 153 427.285 7.03 7.03 0 153 443.28 5.02 5.02 0 153 -18.011 -18 0.8291 0 620 672 153 -15.995 -15 0.7459 0 714 672 153 nf_output/networking/components/component_114.graphml0000644000000000000000000000340514616265155022133 0ustar rootroot 335.149 3.75 3.75 0 117 321.097 3.02 3.02 0 117 -14.052 -14 0.8001 0 367 431 117 nf_output/networking/components/component_110.graphml0000644000000000000000000000474514616265155022137 0ustar rootroot 227.091 3.17 3.17 0 296 185.081 1.49 1.49 0 296 227.128 3.19 3.19 0 296 -42.01 -42 0.6798 0 75 22 296 -0.037 0 0.8595 0 75 77 296 -42.047 -42 0.795 0 77 22 296 nf_output/networking/components/component_133.graphml0000644000000000000000000000340714616265155022136 0ustar rootroot 963.333 3.46 3.46 0 213 328.108 3.45 3.45 0 213 -635.225 -635 0.5711 0 399 821 213 nf_output/networking/components/component_137.graphml0000644000000000000000000000341114616265155022135 0ustar rootroot 524.373 10.32 10.32 0 255 542.385 10.29 10.29 0 255 -18.012 -18 0.8088 0 907 951 255 nf_output/networking/components/component_65.graphml0000644000000000000000000000340214616265155022055 0ustar rootroot 322.165 4.05 4.05 0 87 340.176 3.41 3.41 0 87 -18.011 -18 0.6477 0 451 376 87 nf_output/networking/components/component_95.graphml0000644000000000000000000000340314616265155022061 0ustar rootroot 263.128 3.64 3.64 0 288 277.107 8.4 8.4 0 288 -13.979 -13 0.8334 0 189 147 288 nf_output/networking/components/component_91.graphml0000644000000000000000000000340214616265155022054 0ustar rootroot 367.191 3.63 3.63 0 48 451.248 3.63 3.63 0 48 -84.057 -84 0.6097 0 529 743 48 nf_output/networking/components/component_61.graphml0000644000000000000000000000340414616265155022053 0ustar rootroot 385.117 3.02 3.02 0 8 685.275 2.99 2.99 0 8 -300.158 -300 0.7925 0 566 1164 8 nf_output/networking/components/component_99.graphml0000644000000000000000000000602714616265155022072 0ustar rootroot 191.107 3.94 3.94 0 39 Sinapyl alcohol CollisionEnergy:102040 COc1cc(C=CCO)cc(OC)c1O "InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+" Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids 177.091 6.07 6.07 0 39 -14.016 -14 0.7471 0 14 27 39 nf_output/networking/components/component_157.graphml0000644000000000000000000000341114616265155022137 0ustar rootroot 331.152 4.32 4.32 0 324 615.242 3.98 3.98 0 324 -284.09 -284 0.5187 0 1105 412 324 nf_output/networking/components/component_69.graphml0000644000000000000000000000435314616265155022067 0ustar rootroot 618.437 10.88 10.88 0 95 616.421 10.38 10.38 0 95 592.421 10.82 10.82 0 95 -26.016 -26 0.8186 0 1081 1114 95 -24.0 -24 0.7305 0 1081 1110 95 nf_output/networking/components/component_153.graphml0000644000000000000000000001320614616265155022136 0ustar rootroot 383.222 5.38 5.38 0 181 369.206 5.39 5.39 0 181 315.121 4.97 4.97 0 181 315.193 6.47 6.47 0 181 301.144 1.95 1.95 0 181 315.159 1.95 1.95 0 181 343.154 1.96 1.96 0 181 451.283 9.7 9.7 0 181 -14.016 -14 0.7363 0 562 533 181 -68.063 -68 0.714 0 562 334 181 -68.062 -68 0.7625 0 274 533 181 -13.977 -13 0.7359 0 274 332 181 -0.038 0 0.7793 0 334 332 181 -28.033 -28 0.7326 0 461 332 181 -14.049 -14 0.7196 0 274 335 181 -0.034 0 0.9225 0 335 334 181 -14.015 -14 0.8366 0 274 334 181 -27.995 -27 0.7341 0 334 461 181 -108.129 -108 0.7238 0 744 461 181 nf_output/networking/components/component_42.graphml0000644000000000000000000000340514616265155022053 0ustar rootroot 322.129 3.42 3.42 0 355 259.097 3.38 3.38 0 355 -63.032 -63 0.6417 0 135 375 355 nf_output/networking/components/component_178.graphml0000644000000000000000000000340214616265155022142 0ustar rootroot 345.095 3.03 3.03 0 555 347.11 2.45 2.45 0 555 -2.015 -2 0.6832 0 472 466 555 nf_output/networking/components/component_46.graphml0000644000000000000000000000434014616265155022056 0ustar rootroot 513.285 6.53 6.53 0 158 545.275 5.71 5.71 0 158 445.224 6.55 6.55 0 158 -68.061 -68 0.6877 0 721 886 158 -31.99 -31 0.6804 0 959 886 158 nf_output/networking/components/component_170.graphml0000644000000000000000000000571714616265155022145 0ustar rootroot 357.17 5.9 5.9 0 231 329.175 5.89 5.89 0 231 375.214 5.97 5.97 0 231 375.181 5.88 5.88 0 231 -18.044 -18 0.7111 0 546 509 231 -27.995 -27 0.7448 0 406 509 231 -18.011 -18 0.8047 0 509 545 231 -0.033 0 0.8337 0 546 545 231 nf_output/networking/components/component_180.graphml0000644000000000000000000000340314616265155022134 0ustar rootroot 499.233 3.85 3.85 0 563 497.218 3.83 3.83 0 563 -2.015 -2 0.8073 0 857 862 563 nf_output/networking/components/component_174.graphml0000644000000000000000000000340414616265155022140 0ustar rootroot 539.32 7.78 7.78 0 107 551.241 9.46 9.46 0 107 -11.921 -11 0.7487 0 965 942 107 nf_output/networking/components/component_115.graphml0000644000000000000000000000341214616265155022132 0ustar rootroot 547.327 5.37 5.37 0 193 709.381 5.11 5.11 0 193 -162.054 -162 0.8801 0 963 1175 193 nf_output/networking/components/component_111.graphml0000644000000000000000000001034714616265155022133 0ustar rootroot 417.166 6.01 6.01 0 74 417.189 6.08 6.08 0 74 459.213 6.3 6.3 0 74 431.182 6.26 6.26 0 74 507.213 7.33 7.33 0 74 -42.047 -42 0.7838 0 645 758 74 -14.016 -14 0.8029 0 645 684 74 -0.023 0 0.9293 0 645 646 74 -90.047 -90 0.7215 0 645 872 74 -42.024 -42 0.7512 0 758 646 74 -13.993 -13 0.8863 0 646 684 74 -28.031 -28 0.6891 0 758 684 74 -76.031 -76 0.7456 0 872 684 74 nf_output/networking/components/component_119.graphml0000644000000000000000000000531414616265155022141 0ustar rootroot 622.263 5.21 5.21 0 119 699.398 10.2 10.2 0 119 579.22 4.94 4.94 0 119 677.416 9.66 9.66 0 119 -43.043 -43 0.6839 0 1052 1119 119 -21.982 -21 0.6837 0 1172 1161 119 -98.196 -98 0.7605 0 1052 1161 119 nf_output/networking/components/component_27.graphml0000644000000000000000000012632314616265155022063 0ustar rootroot 476.301 7.31 7.31 0 3 556.328 10.19 10.19 0 3 310.202 4.26 4.26 0 3 492.296 6.44 6.44 0 3 861.49 10.65 10.65 0 3 292.191 4.25 4.25 0 3 331.152 6.34 6.34 0 3 263.128 4.53 4.53 0 3 874.444 4.59 4.59 0 3 281.138 3.86 3.86 0 3 336.181 4.33 4.33 0 3 343.139 4.62 4.62 0 3 588.354 9.44 9.44 0 3 281.267 5.68 5.68 0 3 446.239 4.58 4.58 0 3 343.058 3.38 3.38 0 3 754.417 8.85 8.85 0 3 365.158 3.67 3.67 0 3 854.469 9.08 9.08 0 3 821.396 4.62 4.62 0 3 283.154 2.93 2.93 0 3 794.448 10.52 10.52 0 3 822.479 10.39 10.39 0 3 411.202 4.63 4.63 0 3 282.142 2.97 2.97 0 3 325.129 4.65 4.65 0 3 249.148 4.58 4.58 0 3 840.489 9.5 9.5 0 3 267.086 5.67 5.67 0 3 560.359 8.49 8.49 0 3 527.264 3.87 3.87 0 3 551.371 11.42 11.42 0 3 585.377 9.13 9.13 0 3 540.224 8.0 8.0 0 3 224.128 4.26 4.26 0 3 857.417 4.61 4.61 0 3 323.149 4.58 4.58 0 3 810.443 9.93 9.93 0 3 395.222 9.44 9.44 0 3 265.143 4.51 4.51 0 3 519.272 10.41 10.41 0 3 583.361 8.7 8.7 0 3 495.275 6.99 6.99 0 3 544.364 9.72 9.72 0 3 297.133 3.05 3.05 0 3 474.27 4.66 4.66 0 3 511.27 3.62 3.62 0 3 263.091 4.56 4.56 0 3 363.142 4.57 4.57 0 3 838.474 9.09 9.09 0 3 233.154 3.7 3.7 0 3 281.138 2.95 2.95 0 3 577.278 10.0 10.0 0 3 267.159 2.86 2.86 0 3 249.148 3.4 3.4 0 3 -30.062 -30 0.7825 0 726 808 3 -68.063 -68 0.8684 0 808 956 3 -259.195 -259 0.8148 0 261 991 3 -282.146 -282 0.8094 0 1234 991 3 -110.089 -110 0.8442 0 726 991 3 -266.151 -266 0.9567 0 1226 991 3 -32.026 -32 0.8294 0 1075 991 3 -16.104 -16 0.814 0 944 991 3 -273.174 -273 0.8994 0 991 210 3 -4.031 -4 0.8963 0 991 1001 3 -238.12 -238 0.8752 0 991 1205 3 -318.116 -318 0.8985 0 991 1252 3 -18.011 -18 0.8862 0 240 313 3 -365.121 -365 0.8212 0 1245 845 3 -382.148 -382 0.7895 0 1252 845 3 -302.152 -302 0.835 0 845 1205 3 -68.063 -68 0.8521 0 845 1001 3 -23.016 -23 0.8083 0 1234 1248 3 -310.119 -310 0.8865 0 971 1248 3 -7.021 -7 0.8089 0 1244 1248 3 -67.042 -67 0.8117 0 1205 1248 3 -103.031 -103 0.7891 0 595 240 3 -43.99 -43 0.8544 0 240 441 3 -507.322 -507 0.7986 0 1234 413 3 -220.219 -220 0.7993 0 971 413 3 -423.265 -423 0.7866 0 1193 413 3 -47.998 -47 0.8003 0 413 210 3 -82.004 -82 0.825 0 413 116 3 -39.0 -39 0.8028 0 72 148 3 -29.974 -29 0.8476 0 87 148 3 -277.096 -277 0.7855 0 944 148 3 -2.015 -2 0.8495 0 156 148 3 -62.001 -62 0.8262 0 388 148 3 -0.037 0 0.7825 0 146 148 3 -35.97 -35 0.9052 0 1234 1252 3 -428.205 -428 0.8217 0 726 1252 3 -51.965 -51 0.9494 0 1226 1252 3 -19.975 -19 0.8254 0 1244 1252 3 -120.027 -120 0.7979 0 1193 1252 3 -79.996 -79 0.9487 0 1252 1205 3 -591.29 -591 0.843 0 1252 210 3 -314.085 -314 0.9653 0 1252 1001 3 -15.995 -15 0.8915 0 261 204 3 -2.016 -2 0.8042 0 204 210 3 -42.011 -42 0.8072 0 204 383 3 -103.1 -103 0.824 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-76.031 -76 0.8184 0 729 905 18 -330.122 -330 0.8315 0 1212 796 18 -29.975 -29 0.8246 0 494 365 18 -0.035 0 0.8384 0 364 365 18 -42.047 -42 0.8447 0 803 694 18 -72.995 -72 0.8647 0 905 1087 18 nf_output/networking/components/component_108.graphml0000644000000000000000000000340114616265155022132 0ustar rootroot 309.17 5.09 5.09 0 192 225.112 5.91 5.91 0 192 -84.058 -84 0.6077 0 73 311 192 nf_output/networking/components/component_100.graphml0000644000000000000000000000700314616265155022124 0ustar rootroot 395.364 6.65 6.65 0 10 Trp-C11:0 CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) nan nan nan Small peptides Dipeptides Amino acids and Peptides|Fatty acids 419.168 1.96 1.96 0 10 283.049 1.97 1.97 0 10 -23.804 -23 0.7826 0 649 597 10 -136.119 -136 0.8152 0 209 649 10 nf_output/networking/components/component_104.graphml0000644000000000000000000000527614616265155022142 0ustar rootroot 569.273 6.92 6.92 0 120 535.267 8.71 8.71 0 120 533.252 9.92 9.92 0 120 551.262 7.51 7.51 0 120 -18.011 -18 0.7853 0 1036 970 120 -15.995 -15 0.8027 0 970 924 120 -2.015 -2 0.7735 0 919 924 120 nf_output/networking/components/component_15.graphml0000644000000000000000000000340514616265155022053 0ustar rootroot 308.222 7.27 7.27 0 505 320.186 4.95 4.95 0 505 -11.964 -11 0.7659 0 366 307 505 nf_output/networking/components/component_11.graphml0000644000000000000000000001254614616265155022055 0ustar rootroot 277.217 5.03 5.03 0 101 295.227 5.05 5.05 0 101 312.144 5.08 5.08 0 101 249.112 5.07 5.07 0 101 295.118 5.06 5.06 0 101 277.107 5.05 5.05 0 101 278.11 5.06 5.06 0 101 311.113 3.95 3.95 0 101 -28.105 -28 0.7831 0 113 190 101 -0.11 0 0.9693 0 188 190 101 -0.893 0 0.8229 0 192 190 101 -18.01 -18 0.7908 0 257 190 101 -18.12 -18 0.7998 0 188 257 101 -0.109 0 0.7882 0 255 257 101 -15.886 -15 0.7779 0 318 257 101 -16.917 -16 0.8457 0 322 257 101 -27.995 -27 0.7916 0 113 188 101 -1.003 -1 0.8127 0 188 192 101 nf_output/networking/components/component_19.graphml0000644000000000000000000000341414616265155022057 0ustar rootroot 569.345 10.81 10.81 0 32 595.361 10.87 10.87 0 32 -26.016 -26 0.8227 0 1086 1037 32 nf_output/networking/components/component_127.graphml0000644000000000000000000000531414616265155022140 0ustar rootroot 609.453 10.11 10.11 0 148 609.319 10.39 10.39 0 148 513.394 11.87 11.87 0 148 445.332 11.86 11.86 0 148 -164.121 -164 0.6663 0 1098 723 148 -0.134 0 0.7959 0 1098 1097 148 -68.062 -68 0.8237 0 887 723 148 nf_output/networking/components/component_123.graphml0000644000000000000000000001617514616265155022143 0ustar rootroot 567.281 5.87 5.87 0 385 433.186 6.17 6.17 0 385 522.306 6.15 6.15 0 385 583.275 4.98 4.98 0 385 536.286 6.16 6.16 0 385 554.297 5.34 5.34 0 385 553.265 4.87 4.87 0 385 401.196 6.18 6.18 0 385 519.259 6.21 6.21 0 385 487.269 5.99 5.99 0 385 -44.975 -44 0.6039 0 902 1030 385 -15.994 -15 0.6179 0 1061 1030 385 -80.012 -80 0.6123 0 1030 834 385 -14.016 -14 0.9143 0 1030 979 385 -89.12 -89 0.6443 0 902 693 385 -31.99 -31 0.5997 0 604 693 385 -86.073 -86 0.9149 0 897 693 385 -54.083 -54 0.6196 0 834 693 385 -103.1 -103 0.8794 0 928 693 385 -31.991 -31 0.6578 0 902 984 385 -121.11 -121 0.8719 0 902 604 385 -3.047 -3 0.6131 0 902 897 385 -35.037 -35 0.6528 0 902 834 385 -13.98 -13 0.7221 0 902 928 385 -17.027 -17 0.9208 0 897 928 385 nf_output/networking/components/component_142.graphml0000644000000000000000000000341714616265155022137 0ustar rootroot 726.531 12.06 12.06 0 163 567.236 8.35 8.35 0 163 -159.295 -159 0.7093 0 1023 1183 163 nf_output/networking/components/component_78.graphml0000644000000000000000000000434014616265155022063 0ustar rootroot 335.22 5.04 5.04 0 335 331.116 4.31 4.31 0 335 437.194 6.54 6.54 0 335 -4.104 -4 0.6779 0 410 434 335 -101.974 -101 0.6508 0 434 701 335 nf_output/networking/components/component_88.graphml0000644000000000000000000000340514616265155022065 0ustar rootroot 347.113 6.16 6.16 0 402 303.157 4.49 4.49 0 402 -43.956 -43 0.7147 0 477 282 402 nf_output/networking/components/component_146.graphml0000644000000000000000000000573314616265155022146 0ustar rootroot 559.254 4.88 4.88 0 150 417.155 4.29 4.29 0 150 291.123 4.54 4.54 0 150 461.181 4.09 4.09 0 150 -142.099 -142 0.6235 0 998 643 150 -126.032 -126 0.6824 0 234 643 150 -44.026 -44 0.8316 0 643 762 150 -170.058 -170 0.6181 0 234 762 150 nf_output/networking/components/component_70.graphml0000644000000000000000000000340214616265155022051 0ustar rootroot 239.091 2.73 2.73 0 407 223.096 3.36 3.36 0 407 -15.995 -15 0.8357 0 100 71 407 nf_output/networking/components/component_80.graphml0000644000000000000000000002571014616265155022060 0ustar rootroot 417.166 3.1 3.1 0 67 735.277 4.4 4.4 0 67 553.244 9.16 9.16 0 67 864.453 9.21 9.21 0 67 457.172 3.18 3.18 0 67 525.235 3.23 3.23 0 67 387.156 3.59 3.59 0 67 737.292 4.29 4.29 0 67 446.193 2.51 2.51 0 67 470.204 4.02 4.02 0 67 403.15 3.17 3.17 0 67 447.177 3.01 3.01 0 67 389.171 2.99 2.99 0 67 -29.027 -29 0.8506 0 724 644 67 -30.01 -30 0.9313 0 644 571 67 -27.995 -27 0.9184 0 644 575 67 -14.016 -14 0.9369 0 644 609 67 -30.011 -30 0.8987 0 644 728 67 -53.038 -53 0.8164 0 644 789 67 -288.1 -288 0.8182 0 1185 728 67 -2.015 -2 0.8619 0 1185 1187 67 -166.088 -166 0.8242 0 977 571 67 -164.073 -164 0.8114 0 977 575 67 -150.094 -150 0.8286 0 977 609 67 -96.072 -96 0.8538 0 977 756 67 -311.209 -311 0.8129 0 977 1251 67 -70.016 -70 0.8127 0 756 571 67 -79.042 -79 0.8324 0 908 724 67 -55.031 -55 0.9056 0 908 789 67 -350.136 -350 0.8174 0 1187 571 67 -15.994 -15 0.9518 0 571 609 67 -83.048 -83 0.8326 0 571 789 67 -2.015 -2 0.918 0 571 575 67 -60.021 -60 0.8592 0 571 728 67 -334.142 -334 0.8168 0 1187 609 67 -290.115 -290 0.8819 0 1187 728 67 -0.984 0 0.8496 0 724 728 67 -67.054 -67 0.8399 0 609 789 67 -44.027 -44 0.8459 0 728 609 67 -13.979 -13 0.89 0 609 575 67 nf_output/networking/components/component_84.graphml0000644000000000000000000000750014616265155022061 0ustar rootroot 297.243 6.49 6.49 0 344 Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14 CCCCCC1C(O1)C/C=C\\CCCCCCCC(=O)O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Epoxy fatty acids Fatty acids 322.275 9.65 9.65 0 344 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14?,16-,17+,19+,20-/m1/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids|Norlabdane diterpenoids Terpenoids -25.032 -25 0.8033 0 262 379 344 nf_output/networking/components/component_74.graphml0000644000000000000000000000527014616265155022062 0ustar rootroot 314.209 7.28 7.28 0 142 451.21 8.1 8.1 0 142 377.23 6.33 6.33 0 142 319.116 4.06 4.06 0 142 -137.001 -137 0.702 0 742 330 142 -63.021 -63 0.7108 0 550 330 142 -4.907 -4 0.7053 0 330 355 142 nf_output/networking/components/component_165.graphml0000644000000000000000000001073714616265155022147 0ustar rootroot 682.364 9.75 9.75 0 81 654.333 9.74 9.74 0 81 637.307 9.74 9.74 0 81 AC1L1X1Z CollisionEnergy:102040 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1" Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates 305.102 3.37 3.37 0 81 -28.031 -28 0.6684 0 1163 1148 81 -377.262 -377 0.5078 0 1163 288 81 -45.057 -45 0.6885 0 1163 1139 81 -17.026 -17 0.9381 0 1148 1139 81 nf_output/networking/components/component_161.graphml0000644000000000000000000000340514616265155022135 0ustar rootroot 263.091 2.82 2.82 0 496 281.102 2.82 2.82 0 496 -18.011 -18 0.7842 0 201 145 496 nf_output/networking/components/component_6.graphml0000644000000000000000000006351314616265156022002 0ustar rootroot 509.254 8.38 8.38 0 21 592.349 6.94 6.94 0 21 577.241 7.58 7.58 0 21 570.307 9.12 9.12 0 21 1070.62 9.28 9.28 0 21 411.309 6.45 6.45 0 21 741.4 9.3 9.3 0 21 821.467 10.69 10.69 0 21 836.458 10.22 10.22 0 21 623.305 2.94 2.94 0 21 277.107 3.83 3.83 0 21 736.407 9.99 9.99 0 21 804.469 11.39 11.39 0 21 574.338 7.54 7.54 0 21 411.217 4.59 4.59 0 21 586.411 10.67 10.67 0 21 820.463 10.34 10.34 0 21 671.393 9.5 9.5 0 21 694.469 9.49 9.49 0 21 558.343 9.28 9.28 0 21 493.259 9.3 9.3 0 21 1042.59 9.29 9.29 0 21 479.28 4.59 4.59 0 21 590.333 7.56 7.56 0 21 -29.974 -29 0.8464 0 814 874 21 -61.053 -61 0.8137 0 1039 874 21 -185.215 -185 0.864 0 1169 874 21 -77.157 -77 0.8424 0 1070 874 21 -311.209 -311 0.8148 0 1223 874 21 -15.995 -15 0.8576 0 849 874 21 -18.011 -18 0.8731 0 1044 1080 21 -2.016 -2 0.8123 0 1077 1080 21 -34.006 -34 0.8652 0 1080 995 21 -94.152 -94 0.8542 0 1158 1049 21 -171.093 -171 0.848 0 1039 1190 21 -124.162 -124 0.9064 0 1039 1169 21 -11.964 -11 0.8967 0 1039 995 21 -166.1 -166 0.8084 0 1039 1186 21 -16.104 -16 0.8924 0 1039 1070 21 -77.048 -77 0.8949 0 1039 849 21 -251.16 -251 0.8757 0 1039 1225 21 -500.312 -500 0.8457 0 1039 1284 21 -28.03 -28 0.8823 0 1276 1284 21 -376.15 -376 0.9199 0 1169 1284 21 -484.208 -484 0.8927 0 1070 1284 21 -250.156 -250 0.8689 0 1223 1284 21 -329.219 -329 0.8822 0 1284 1190 21 -512.276 -512 0.8937 0 1284 995 21 -334.212 -334 0.8541 0 1284 1186 21 -577.36 -577 0.861 0 1284 849 21 -266.15 -266 0.9083 0 1284 1213 21 -67.971 -67 0.7954 0 814 631 21 -0.092 0 0.8547 0 630 631 21 -262.12 -262 0.8511 0 814 1190 21 -301.189 -301 0.8826 0 1276 1190 21 -46.931 -46 0.921 0 1169 1190 21 -154.989 -154 0.8958 0 1070 1190 21 -248.141 -248 0.9299 0 849 1190 21 -4.993 -4 0.9129 0 1186 1190 21 -63.069 -63 0.9009 0 1213 1190 21 -183.057 -183 0.9326 0 995 1190 21 -1.004 -1 0.808 0 1223 1225 21 -206.131 -206 0.7979 0 1276 1231 21 -262.12 -262 0.7894 0 1044 1231 21 -15.995 -15 0.8494 0 1223 1231 21 -246.125 -246 0.8383 0 1077 1231 21 -31.989 -31 0.8178 0 1213 1231 21 -144.025 -144 0.7973 0 814 1123 21 -202.173 -202 0.8017 0 814 187 21 -134.11 -134 0.8235 0 187 630 21 -306.182 -306 0.9224 0 1276 1186 21 -41.938 -41 0.8548 0 1169 1186 21 -149.996 -149 0.8354 0 1070 1186 21 -84.056 -84 0.8137 0 1223 1186 21 -178.064 -178 0.887 0 1186 995 21 -68.062 -68 0.9046 0 1186 1213 21 -238.12 -238 0.945 0 1276 1213 21 -110.0 -110 0.8871 0 1169 1213 21 -218.058 -218 0.8518 0 1070 1213 21 -15.994 -15 0.8909 0 1223 1213 21 -246.126 -246 0.89 0 1213 995 21 -15.995 -15 0.8687 0 1044 995 21 -15.995 -15 0.9191 0 1044 1077 21 -246.125 -246 0.865 0 1044 1223 21 -68.063 -68 0.8457 0 814 630 21 -82.042 -82 0.8423 0 630 849 21 -107.131 -107 0.8138 0 814 1070 21 -108.058 -108 0.9607 0 1169 1070 21 -28.068 -28 0.9303 0 1070 995 21 -93.152 -93 0.934 0 1070 849 21 -222.126 -222 0.828 0 1276 1223 21 -178.134 -178 0.8376 0 1158 849 21 -215.189 -215 0.8377 0 814 1169 21 -201.21 -201 0.9563 0 1169 849 21 -136.126 -136 0.9423 0 1169 995 21 -65.084 -65 0.9364 0 849 995 21 -13.979 -13 0.8757 0 814 849 21 nf_output/networking/components/component_57.graphml0000644000000000000000000000434714616265155022067 0ustar rootroot 364.176 5.79 5.79 0 358 791.351 5.24 5.24 0 358 477.26 6.53 6.53 0 358 -427.175 -427 0.8078 0 1204 524 358 -113.084 -113 0.8726 0 524 809 358 nf_output/networking/components/component_169.graphml0000644000000000000000000000341114616265155022142 0ustar rootroot 656.253 7.0 7.0 0 187 713.275 6.74 6.74 0 187 -57.022 -57 0.8352 0 1176 1150 187 nf_output/networking/components/component_53.graphml0000644000000000000000000001561114616265155022057 0ustar rootroot 486.359 9.76 9.76 0 68 459.311 8.94 8.94 0 68 409.311 9.03 9.03 0 68 429.337 9.78 9.78 0 68 427.321 8.34 8.34 0 68 379.337 8.8 8.8 0 68 Massbank:FFF00174 Ergosterol C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C 1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids 504.369 8.95 8.95 0 68 395.331 9.34 9.34 0 68 Ergosterol C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids -27.048 -27 0.848 0 759 832 68 -18.01 -18 0.8916 0 832 868 68 -45.058 -45 0.8446 0 759 868 68 -63.98 -63 0.7298 0 759 596 68 -18.01 -18 0.7812 0 674 621 68 -13.98 -13 0.7469 0 596 621 68 -50.0 -50 0.7417 0 554 679 68 -15.994 -15 0.7474 0 596 554 68 nf_output/networking/components/component_2.graphml0000644000000000000000000001564014616265156021774 0ustar rootroot 1086.55 9.31 9.31 0 124 1079.75 11.5 11.5 0 124 1065.55 8.53 8.53 0 124 1063.52 9.31 9.31 0 124 1077.55 9.38 9.38 0 124 1309.77 11.41 11.41 0 124 1079.53 7.59 7.59 0 124 1051.58 8.51 8.51 0 124 993.569 9.46 9.46 0 124 1047.54 9.27 9.27 0 124 -39.01 -39 0.8748 0 1279 1288 124 -23.036 -23 0.7076 0 1288 1281 124 -0.217 0 0.8432 0 1287 1286 124 -230.021 -230 0.7818 0 1287 1291 124 -14.197 -14 0.7095 0 1287 1282 124 -13.978 -13 0.8037 0 1280 1282 124 -13.98 -13 0.7892 0 1286 1282 124 -15.974 -15 0.6956 0 1279 1281 124 -69.948 -69 0.7843 0 1281 1273 124 -14.037 -14 0.8409 0 1281 1285 124 -16.017 -16 0.8549 0 1281 1286 124 -30.011 -30 0.7813 0 1279 1285 124 -83.985 -83 0.7706 0 1285 1273 124 -230.238 -230 0.7494 0 1286 1291 124 nf_output/networking/components/component_40.graphml0000644000000000000000000013304114616265156022052 0ustar rootroot 436.246 7.74 7.74 0 29 412.143 3.21 3.21 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 559.231 6.96 6.96 0 29 427.106 3.04 3.04 0 29 615.227 5.91 5.91 0 29 453.176 3.7 3.7 0 29 470.148 3.29 3.29 0 29 451.104 3.26 3.26 0 29 410.164 4.42 4.42 0 29 566.348 7.87 7.87 0 29 632.253 5.92 5.92 0 29 599.322 4.71 4.71 0 29 429.122 3.26 3.26 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 590.406 10.87 10.87 0 29 449.088 3.09 3.09 0 29 291.196 4.42 4.42 0 29 curvularin CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3 nan nan nan Macrolides Zearalenones Polyketides 432.602 4.13 4.13 0 29 564.39 10.81 10.81 0 29 588.39 10.37 10.37 0 29 323.149 4.44 4.44 0 29 291.123 3.22 3.22 0 29 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ nan nan nan Macrolides Zearalenones Polyketides 451.104 3.33 3.33 0 29 445.147 3.93 3.93 0 29 581.238 4.75 4.75 0 29 583.327 5.96 5.96 0 29 603.22 4.74 4.74 0 29 373.126 4.81 4.81 0 29 590.442 10.9 10.9 0 29 383.116 3.15 3.15 0 29 647.199 6.39 6.39 0 29 430.154 4.0 4.0 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 400.143 4.38 4.38 0 29 664.225 6.38 6.38 0 29 593.346 10.37 10.37 0 29 454.154 4.06 4.06 0 29 413.127 4.04 4.04 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 423.166 3.93 3.93 0 29 568.364 8.3 8.3 0 29 365.106 4.38 4.38 0 29 432.1 4.02 4.02 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides -14.858 -14 0.8275 0 698 740 29 -14.858 -14 0.8665 0 698 739 29 -16.979 -16 0.9132 0 677 633 29 -11.023 -11 0.941 0 653 633 29 -121.02 -121 0.8909 0 633 233 29 -120.947 -120 0.8679 0 633 237 29 -88.994 -88 0.8666 0 633 382 29 -47.037 -47 0.8619 0 633 526 29 -29.027 -29 0.863 0 633 559 29 -1.979 -1 0.8576 0 633 623 29 -41.033 -41 0.8669 0 633 746 29 -43.989 -43 0.931 0 1095 997 29 -108.127 -108 0.8879 0 997 740 29 -34.115 -34 0.8776 0 997 1083 29 -110.143 -110 0.9248 0 997 733 29 -108.127 -108 0.9341 0 997 739 29 -103.957 -103 0.8077 0 382 669 29 -43.99 -43 0.8773 0 669 559 29 -186.105 -186 0.8869 0 677 1104 29 -162.051 -162 0.9203 0 746 1104 29 -161.073 -161 0.8937 0 750 1104 29 -215.084 -215 0.874 0 602 1104 29 -50.837 -50 0.9 0 1015 1104 29 -17.026 -17 0.9802 0 1128 1104 29 -205.063 -205 0.8581 0 623 1104 29 -26.837 -26 0.8827 0 1104 1076 29 -24.054 -24 0.9413 0 677 746 29 -30.01 -30 0.8582 0 653 746 29 -137.23 -137 0.8881 0 1078 746 29 -179.077 -179 0.9065 0 746 1128 29 -16.972 -16 0.8712 0 746 788 29 -0.978 0 0.9063 0 746 750 29 -111.214 -111 0.9282 0 746 1015 29 -135.214 -135 0.9047 0 746 1076 29 -41.026 -41 0.9002 0 677 788 29 -120.258 -120 0.8692 0 1078 788 29 -15.994 -15 0.8824 0 750 788 29 -94.242 -94 0.8991 0 1015 788 29 -194.077 -194 0.9045 0 1154 788 29 -162.105 -162 0.8377 0 1128 788 29 -177.051 -177 0.9231 0 1145 788 29 -87.032 -87 0.8388 0 788 559 29 -118.242 -118 0.9052 0 788 1076 29 -152.116 -152 0.8464 0 1095 740 29 -2.016 -2 0.8424 0 733 740 29 0.0 0 0.8996 0 739 740 29 -13.002 -13 0.8429 0 653 623 29 -2.016 -2 0.8865 0 1034 1021 29 -16.979 -16 0.8481 0 1021 1062 29 -41.847 -41 0.8483 0 1078 1128 29 -178.099 -178 0.8905 0 750 1128 29 -232.11 -232 0.868 0 602 1128 29 -67.863 -67 0.9154 0 1015 1128 29 -31.972 -31 0.8263 0 1154 1128 29 -43.863 -43 0.901 0 1128 1076 29 -18.084 -18 0.8207 0 1090 1055 29 -15.995 -15 0.9139 0 1090 1062 29 -25.032 -25 0.9125 0 677 750 29 -105.973 -105 0.8828 0 677 382 29 -46.006 -46 0.8997 0 677 559 29 -135.268 -135 0.9422 0 677 1015 29 -159.268 -159 0.924 0 677 1076 29 -161.284 -161 0.9057 0 677 1078 29 -0.036 0 0.8789 0 1079 1078 29 -56.793 -56 0.8319 0 1078 1145 29 -73.819 -73 0.8386 0 1078 1154 29 -136.252 -136 0.8602 0 1078 750 29 -26.016 -26 0.9443 0 1078 1015 29 -2.016 -2 0.9349 0 1078 1076 29 -154.132 -154 0.8811 0 1095 733 29 -3.941 -3 0.8492 0 719 733 29 -75.962 -75 0.9054 0 733 540 29 -131.97 -131 0.8843 0 653 237 29 -73.91 -73 0.8418 0 526 237 29 -31.953 -31 0.8476 0 382 237 29 -0.073 0 0.9879 0 237 233 29 -2.448 -2 0.8405 0 681 689 29 -0.502 0 0.9826 0 685 689 29 -19.475 -19 0.8328 0 689 635 29 -32.459 -32 0.8558 0 689 602 29 -110.236 -110 0.9189 0 750 1015 29 -82.809 -82 0.863 0 1015 1145 29 -99.835 -99 0.8349 0 1015 1154 29 -24.0 -24 0.9756 0 1015 1076 29 -134.236 -134 0.9116 0 750 1076 29 -7.152 -7 0.8665 0 1055 1076 29 -58.809 -58 0.8671 0 1145 1076 29 -100.017 -100 0.8579 0 653 382 29 -89.978 -89 0.8489 0 382 635 29 -59.967 -59 0.9584 0 382 559 29 -32.026 -32 0.8561 0 382 233 29 -132.043 -132 0.908 0 653 233 29 -73.983 -73 0.8468 0 526 233 29 -152.116 -152 0.9161 0 1095 739 29 -127.084 -127 0.8179 0 750 1055 29 -198.122 -198 0.837 0 1055 559 29 -2.089 -2 0.822 0 1055 1062 29 -14.963 -14 0.8231 0 1034 1062 29 -34.856 -34 0.818 0 1034 1095 29 -230.094 -230 0.896 0 1095 540 29 -9.874 -9 0.8352 0 1095 1083 29 -220.22 -220 0.8612 0 1083 540 29 -40.05 -40 0.8394 0 653 559 29 -17.027 -17 0.8573 0 602 559 29 -30.011 -30 0.9009 0 635 559 29 -17.026 -17 0.9422 0 1154 1145 29 -17.027 -17 0.9834 0 681 635 29 -30.011 -30 0.8432 0 681 602 29 -1.946 -1 0.8311 0 681 685 29 -31.957 -31 0.8576 0 685 602 29 -12.984 -12 0.8086 0 602 635 29 -10.039 -10 0.8316 0 653 635 29 -18.973 -18 0.8355 0 685 635 29 -58.06 -58 0.8333 0 653 526 29 nf_output/networking/components/component_44.graphml0000644000000000000000000000530314616265156022055 0ustar rootroot 519.238 8.55 8.55 0 280 574.447 11.51 11.51 0 280 511.379 11.5 11.5 0 280 582.307 8.58 8.58 0 280 -63.069 -63 0.6327 0 1058 895 280 -7.859 -7 0.6224 0 895 882 280 -63.068 -63 0.7803 0 1046 882 280 nf_output/networking/components/component_172.graphml0000644000000000000000000000340514616265156022140 0ustar rootroot 267.159 3.54 3.54 0 523 251.128 3.53 3.53 0 523 -16.031 -16 0.9574 0 162 120 523 nf_output/networking/components/component_48.graphml0000644000000000000000000000433714616265156022067 0ustar rootroot 564.351 5.31 5.31 0 54 827.443 3.03 3.03 0 54 860.501 3.04 3.04 0 54 263.092 263 0.5103 0 637 1013 54 -33.058 -33 0.5936 0 637 682 54 nf_output/networking/components/component_176.graphml0000644000000000000000000000340214616265156022141 0ustar rootroot 538.396 9.1 9.1 0 221 510.364 8.09 8.09 0 221 -28.032 -28 0.889 0 875 937 221 nf_output/networking/components/component_67.graphml0000644000000000000000000000340314616265156022061 0ustar rootroot 467.189 3.23 3.23 0 492 463.158 4.09 4.09 0 492 -4.031 -4 0.6477 0 775 767 492 nf_output/networking/components/component_159.graphml0000644000000000000000000000340214616265156022142 0ustar rootroot 393.203 2.62 2.62 0 318 394.186 2.83 2.83 0 318 -0.983 0 0.7545 0 590 585 318 nf_output/networking/components/component_97.graphml0000644000000000000000000000340514616265156022066 0ustar rootroot 475.306 6.93 6.93 0 235 491.301 5.15 5.15 0 235 -15.995 -15 0.7283 0 843 804 235 nf_output/networking/components/component_93.graphml0000644000000000000000000000340114616265156022056 0ustar rootroot 539.32 7.73 7.73 0 304 515.32 7.95 7.95 0 304 -24.0 -24 0.7142 0 890 941 304 nf_output/networking/components/component_63.graphml0000644000000000000000000000665314616265156022067 0ustar rootroot 335.22 5.1 5.1 0 320 323.147 2.94 2.94 0 320 321.131 3.9 3.9 0 320 350.16 3.13 3.13 0 320 623.304 3.0 3.0 0 320 -12.073 -12 0.8259 0 381 437 320 -14.94 -14 0.7053 0 437 493 320 -300.157 -300 0.7998 0 381 1122 320 -2.016 -2 0.7226 0 381 371 320 -27.013 -27 0.7524 0 381 493 320 nf_output/networking/components/component_155.graphml0000644000000000000000000000340214616265156022136 0ustar rootroot 348.181 5.97 5.97 0 443 347.197 5.53 5.53 0 443 -0.984 0 0.9664 0 483 482 443 nf_output/networking/components/component_151.graphml0000644000000000000000000000340114616265156022131 0ustar rootroot 307.118 4.67 4.67 0 411 309.206 4.4 4.4 0 411 -2.088 -2 0.8528 0 312 301 411 nf_output/networking/components/component_130.graphml0000644000000000000000000000433514616265156022135 0ustar rootroot 304.285 6.03 6.03 0 110 332.316 6.74 6.74 0 110 332.186 6.79 6.79 0 110 -28.031 -28 0.8904 0 421 285 110 -0.13 0 0.7913 0 421 420 110 nf_output/networking/components/component_134.graphml0000644000000000000000000000666114616265156022145 0ustar rootroot 319.116 3.82 3.82 0 233 289.141 5.35 5.35 0 233 274.144 5.87 5.87 0 233 305.136 3.61 3.61 0 233 347.147 4.82 4.82 0 233 -29.975 -29 0.7441 0 230 354 233 -14.997 -14 0.7275 0 175 230 233 -58.006 -58 0.7356 0 478 230 233 -15.995 -15 0.7863 0 230 289 233 -42.011 -42 0.8243 0 478 289 233 nf_output/networking/components/component_138.graphml0000644000000000000000000000527414616265156022150 0ustar rootroot 373.213 5.09 5.09 0 132 328.152 5.55 5.55 0 132 384.179 6.21 6.21 0 132 369.179 5.52 5.52 0 132 -45.061 -45 0.7834 0 400 541 132 -56.027 -56 0.7695 0 565 400 132 -41.027 -41 0.816 0 532 400 132 nf_output/networking/components/component_29.graphml0000644000000000000000000001470714616265156022070 0ustar rootroot 339.159 5.93 5.93 0 264 344.184 4.9 4.9 0 264 441.262 4.18 4.18 0 264 391.285 11.1 11.1 0 264 Spectral Match to Dioctyl phthalate from NIST14 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids 342.168 5.88 5.88 0 264 271.13 4.95 4.95 0 264 353.157 3.06 3.06 0 264 273.146 3.29 3.29 0 264 299.183 5.94 5.94 0 264 -52.126 -52 0.731 0 579 449 264 -2.016 -2 0.7353 0 456 463 264 -45.001 -45 0.7058 0 268 463 264 -49.977 -49 0.7698 0 579 707 264 -88.105 -88 0.7166 0 707 503 264 -118.139 -118 0.7792 0 579 171 264 -92.102 -92 0.7023 0 579 268 264 -2.016 -2 0.7607 0 166 171 264 nf_output/networking/components/component_117.graphml0000644000000000000000000001454414616265156022145 0ustar rootroot 416.28 8.26 8.26 0 88 554.348 8.0 8.0 0 88 470.29 8.42 8.42 0 88 402.301 8.45 8.45 0 88 404.317 9.07 9.07 0 88 512.338 7.73 7.73 0 88 414.265 7.72 7.72 0 88 558.379 8.17 8.17 0 88 556.364 7.69 7.69 0 88 -2.015 -2 0.8921 0 638 642 88 -11.963 -11 0.7948 0 613 642 88 -142.099 -142 0.8792 0 642 996 88 -140.083 -140 0.8206 0 638 985 88 -2.016 -2 0.8719 0 985 992 88 -42.01 -42 0.8055 0 985 883 88 -42.048 -42 0.7842 0 883 791 88 -11.964 -11 0.8306 0 638 608 88 -2.016 -2 0.8522 0 608 613 88 -98.073 -98 0.7851 0 638 883 88 -44.026 -44 0.8337 0 883 992 88 -142.099 -142 0.8651 0 638 992 88 -2.015 -2 0.8541 0 996 992 88 nf_output/networking/components/component_113.graphml0000644000000000000000000000340114616265156022127 0ustar rootroot 425.197 9.4 9.4 0 284 409.202 9.4 9.4 0 284 -15.995 -15 0.6087 0 659 619 284 nf_output/networking/components/component_25.graphml0000644000000000000000000000337514616265156022063 0ustar rootroot 347.111 2.5 2.5 0 9 319.152 3.68 3.68 0 9 -27.959 -27 0.7121 0 356 476 9 nf_output/networking/components/component_21.graphml0000644000000000000000000000340514616265156022051 0ustar rootroot 428.138 3.97 3.97 0 195 411.111 3.99 3.99 0 195 -17.027 -17 0.8096 0 675 626 195 nf_output/networking/components/component_129.graphml0000644000000000000000000001002714616265156022140 0ustar rootroot 488.213 3.18 3.18 0 316 337.165 5.49 5.49 0 316 309.133 3.21 3.21 0 316 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ nan nan nan Macrolides Zearalenones Polyketides 617.26 3.52 3.52 0 316 -179.08 -179 0.7936 0 310 835 316 -129.047 -129 0.9338 0 1111 835 316 -28.032 -28 0.8638 0 443 310 316 nf_output/networking/components/component_17.graphml0000644000000000000000000000340414616265156022055 0ustar rootroot 256.263 9.25 9.25 0 19 284.295 10.24 10.24 0 19 -28.032 -28 0.8259 0 213 130 19 nf_output/networking/components/component_13.graphml0000644000000000000000000000432614616265156022055 0ustar rootroot 238.107 3.11 3.11 0 225 236.092 5.12 5.12 0 225 247.06 3.14 3.14 0 225 -2.015 -2 0.6428 0 99 97 225 -10.968 -10 0.6892 0 109 97 225 nf_output/networking/components/component_125.graphml0000644000000000000000000000617314616265156022143 0ustar rootroot 275.201 4.14 4.14 0 533 Massbank:FFF00246 Androsterone OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1 1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids|Cholane steroids Terpenoids 335.221 5.19 5.19 0 533 -60.02 -60 0.8124 0 182 439 533 nf_output/networking/components/component_121.graphml0000644000000000000000000000433214616265156022132 0ustar rootroot 315.123 3.8 3.8 0 85 317.139 3.75 3.75 0 85 271.096 3.06 3.06 0 85 -44.027 -44 0.7262 0 165 333 85 -46.043 -46 0.7286 0 165 346 85 nf_output/networking/components/component_30.graphml0000644000000000000000000001022514616265156022047 0ustar rootroot 307.118 2.46 2.46 0 26 352.176 3.76 3.76 0 26 324.145 3.76 3.76 0 26 325.129 2.29 2.29 0 26 289.141 3.25 3.25 0 26 307.152 3.85 3.85 0 26 -18.011 -18 0.7579 0 297 387 26 -0.034 0 0.7219 0 297 302 26 -27.047 -27 0.7085 0 502 387 26 -45.024 -45 0.7887 0 502 302 26 -28.031 -28 0.8705 0 502 384 26 -17.977 -17 0.7858 0 302 387 26 -18.011 -18 0.6911 0 229 302 26 nf_output/networking/components/component_34.graphml0000644000000000000000000006427014616265155022063 0ustar rootroot 468.39 8.45 8.45 0 2 Panaxatriol CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 "InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1" Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Dammarane and Protostane triterpenoids Terpenoids 556.442 8.41 8.41 0 2 540.447 9.49 9.49 0 2 584.474 9.46 9.46 0 2 570.458 8.9 8.9 0 2 4-aminobutanoic acid_dodecanoic acid CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids 614.485 8.88 8.88 0 2 L-lysine_(E) -dec-2-enoyl chloride CCCCCCC/C=C/C(=O)NCCCC[C@H](N)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21)/b12-8+/t14-/m0/s1 nan nan nan nan nan nan 483.409 8.99 8.99 0 2 600.469 8.37 8.37 0 2 438.379 9.01 9.01 0 2 Falintolol CC(=NOCC(O)CNC(C)(C)C)C1CC1 "InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+" nan nan nan Monoterpenoids Monocyclic monoterpenoids Terpenoids 482.297 8.98 8.98 0 2 482.406 8.98 8.98 0 2 496.422 9.51 9.51 0 2 512.416 8.43 8.43 0 2 452.395 9.54 9.54 0 2 526.432 8.94 8.94 0 2 424.364 8.49 8.49 0 2 1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection) CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30) nan nan nan Fatty amides Primary amides Fatty acids -44.026 -44 0.9085 0 781 657 2 -13.907 -13 0.866 0 781 822 2 -14.016 -14 0.8889 0 781 823 2 -15.019 -15 0.7643 0 781 829 2 -28.032 -28 0.8569 0 781 856 2 -44.026 -44 0.8816 0 781 884 2 -72.057 -72 0.8112 0 781 946 2 -88.052 -88 0.9117 0 781 993 2 -132.079 -132 0.8056 0 781 1092 2 -146.095 -146 0.8139 0 781 1102 2 -15.995 -15 0.7428 0 946 993 2 -58.043 -58 0.7813 0 1102 993 2 -44.026 -44 0.8739 0 884 993 2 -14.016 -14 0.9231 0 993 1040 2 -44.027 -44 0.7182 0 993 1092 2 -132.078 -132 0.8821 0 993 657 2 -28.032 -28 0.891 0 993 1067 2 -44.025 -44 0.829 0 946 856 2 -14.015 -14 0.8925 0 946 912 2 -28.031 -28 0.8643 0 946 884 2 -30.011 -30 0.7352 0 946 1040 2 -60.022 -60 0.829 0 946 1092 2 -88.052 -88 0.8993 0 946 745 2 -74.038 -74 0.8173 0 946 1102 2 -44.027 -44 0.913 0 946 1067 2 -30.011 -30 0.7748 0 1102 1067 2 -72.058 -72 0.5913 0 884 1067 2 -132.079 -132 0.9156 0 745 1067 2 -15.995 -15 0.7347 0 1092 1067 2 -88.052 -88 0.8623 0 1067 856 2 -14.016 -14 0.9055 0 1067 1040 2 -160.11 -160 0.5997 0 1067 657 2 -44.027 -44 0.8411 0 1102 1040 2 -88.052 -88 0.945 0 823 1040 2 -87.049 -87 0.8289 0 829 1040 2 -44.026 -44 0.9558 0 912 1040 2 -30.011 -30 0.7187 0 1092 1040 2 -132.079 -132 0.9272 0 704 1040 2 -88.161 -88 0.8874 0 822 1040 2 -132.079 -132 0.7575 0 1102 823 2 -118.063 -118 0.7031 0 1102 856 2 -88.053 -88 0.8035 0 1102 912 2 -102.069 -102 0.7845 0 1102 884 2 -14.016 -14 0.8114 0 1102 1092 2 -1.003 -1 0.771 0 823 829 2 -13.013 -13 0.698 0 829 856 2 -43.023 -43 0.7825 0 829 912 2 -45.03 -45 0.7751 0 829 704 2 -1.112 -1 0.7671 0 829 822 2 -74.037 -74 0.6627 0 912 1092 2 -148.074 -148 0.6693 0 745 1092 2 -176.105 -176 0.6847 0 1092 657 2 -162.09 -162 0.68 0 1092 704 2 -44.027 -44 0.9379 0 823 704 2 -88.053 -88 0.9464 0 912 704 2 -14.016 -14 0.9846 0 745 704 2 -14.015 -14 0.9437 0 704 657 2 -43.918 -43 0.9057 0 704 822 2 -0.109 0 0.9617 0 823 822 2 -44.135 -44 0.8937 0 912 822 2 -14.125 -14 0.8789 0 856 822 2 -14.016 -14 0.9047 0 823 856 2 -44.026 -44 0.9502 0 823 912 2 -44.027 -44 0.9069 0 745 856 2 -14.016 -14 0.9263 0 884 912 2 -88.052 -88 0.855 0 884 657 2 -28.031 -28 0.9435 0 745 657 2 nf_output/networking/components/component_102.graphml0000644000000000000000000000434714616265156022137 0ustar rootroot 763.319 5.25 5.25 0 57 860.371 5.32 5.32 0 57 819.381 5.79 5.79 0 57 -97.052 -97 0.6635 0 1246 1196 57 -56.062 -56 0.7082 0 1196 1222 57 nf_output/networking/components/component_106.graphml0000644000000000000000000000531114616265156022133 0ustar rootroot 795.468 5.37 5.37 0 128 641.332 4.63 4.63 0 128 433.238 3.65 3.65 0 128 641.242 4.65 4.65 0 128 -362.23 -362 0.5121 0 695 1206 128 -154.136 -154 0.5098 0 1143 1206 128 -0.09 0 0.7988 0 1143 1142 128 nf_output/networking/components/component_38.graphml0000644000000000000000000000435314616265156022064 0ustar rootroot 450.098 1.98 1.98 0 155 954.39 2.98 2.98 0 155 654.234 2.99 2.99 0 155 -204.136 -204 0.6354 0 1147 737 155 -300.156 -300 0.888 0 1147 1270 155 nf_output/networking/components/component_167.graphml0000644000000000000000000000340214616265156022141 0ustar rootroot 294.243 7.82 7.82 0 40 306.207 5.14 5.14 0 40 -11.964 -11 0.7663 0 253 294 40 nf_output/networking/components/component_59.graphml0000644000000000000000000000340314616265156022062 0ustar rootroot 327.084 3.4 3.4 0 276 252.121 2.51 2.51 0 276 -74.963 -74 0.7171 0 397 124 276 nf_output/networking/components/component_8.graphml0000644000000000000000000001430014616265155021771 0ustar rootroot 521.288 9.72 9.72 0 13 571.288 6.2 6.2 0 13 485.215 4.83 4.83 0 13 453.225 7.29 7.29 0 13 537.283 8.49 8.49 0 13 511.194 4.8 4.8 0 13 579.257 6.68 6.68 0 13 469.22 6.25 6.25 0 13 553.278 6.83 6.83 0 13 538.253 8.55 8.55 0 13 537.251 5.99 5.99 0 13 -68.063 -68 0.7408 0 900 749 13 -102.068 -102 0.7894 0 1041 785 13 -15.995 -15 0.8708 0 785 831 13 -126.032 -126 0.7272 0 1053 749 13 -15.995 -15 0.8486 0 785 749 13 -68.063 -68 0.7484 0 935 785 13 -0.97 0 0.8083 0 935 936 13 -0.032 0 0.905 0 935 932 13 -68.063 -68 0.7444 0 1053 877 13 -84.058 -84 0.7559 0 980 785 13 -1.002 -1 0.7926 0 936 932 13 nf_output/networking/components/component_163.graphml0000644000000000000000000000337614616265156022147 0ustar rootroot 217.159 2.23 2.23 0 141 246.149 9.3 9.3 0 141 -28.99 -28 0.765 0 58 106 141 nf_output/networking/components/component_55.graphml0000644000000000000000000000337614616265156022067 0ustar rootroot 461.269 5.4 5.4 0 89 393.207 5.4 5.4 0 89 -68.062 -68 0.5684 0 586 764 89 nf_output/networking/components/component_4.graphml0000644000000000000000000000337614616265155022000 0ustar rootroot 385.093 3.05 3.05 0 300 211.06 6.34 6.34 0 300 174.033 174 0.7815 0 28 48 300 nf_output/networking/components/component_51.graphml0000644000000000000000000000431614616265156022056 0ustar rootroot 207.174 5.73 5.73 0 27 181.086 1.92 1.92 0 27 179.07 6.02 6.02 0 27 -26.088 -26 0.6333 0 20 43 27 -2.016 -2 0.8878 0 20 16 27 nf_output/networking/components/component_140.graphml0000644000000000000000000000340514616265156022133 0ustar rootroot 280.003 1.96 1.96 0 140 298.014 1.99 1.99 0 140 -18.011 -18 0.7034 0 263 199 140 nf_output/networking/components/component_144.graphml0000644000000000000000000000340014616265156022132 0ustar rootroot 410.197 7.2 7.2 0 36 426.192 6.11 6.11 0 36 -15.995 -15 0.7945 0 668 624 36 nf_output/networking/components/component_72.graphml0000644000000000000000000000340714616265156022061 0ustar rootroot 405.087 5.66 5.66 0 254 262.144 8.38 8.38 0 254 -142.943 -142 0.5462 0 614 144 254 nf_output/networking/components/component_82.graphml0000644000000000000000000000340314616265156022056 0ustar rootroot 351.215 4.3 4.3 0 197 385.163 5.04 5.04 0 197 -33.948 -33 0.7787 0 498 567 197 nf_output/networking/components/component_148.graphml0000644000000000000000000000716114616265156022146 0ustar rootroot 330.207 7.4 7.4 0 156 537.249 6.81 6.81 0 156 519.238 6.97 6.97 0 156 553.244 5.33 5.33 0 156 325.217 6.96 6.96 0 156 257.154 6.95 6.95 0 156 -4.99 -4 0.7048 0 392 407 156 -15.995 -15 0.759 0 934 976 156 -18.011 -18 0.7243 0 934 896 156 -194.021 -194 0.7739 0 392 896 156 -68.063 -68 0.7275 0 131 392 156 nf_output/networking/components/component_86.graphml0000644000000000000000000000636414616265156022073 0ustar rootroot 480.202 6.27 6.27 0 208 568.328 9.18 9.18 0 208 523.27 9.18 9.18 0 208 455.207 6.78 6.78 0 208 -24.995 -24 0.817 0 753 815 208 -88.126 -88 0.6979 0 1033 815 208 -113.121 -113 0.8132 0 753 1033 208 -45.058 -45 0.9186 0 904 1033 208 -68.063 -68 0.7579 0 753 904 208 nf_output/networking/components/component_76.graphml0000644000000000000000000000500414616265156022060 0ustar rootroot 639.269 2.98 2.98 0 359 1239.58 2.98 2.98 0 359 939.427 2.96 2.96 0 359 -300.158 -300 0.7494 0 790 361 359 -600.316 -600 0.6734 0 1116 361 359 -300.158 -300 0.9089 0 790 1116 359 nf_output/networking/components/component_124.graphml0000644000000000000000000000623214616265156022136 0ustar rootroot 483.2 5.73 5.73 0 273 467.277 7.05 7.05 0 273 467.204 7.03 7.03 0 273 567.257 6.1 6.1 0 273 585.268 5.33 5.33 0 273 -15.996 -15 0.8013 0 776 825 273 -84.057 -84 0.8146 0 825 1028 273 -0.073 0 0.8453 0 776 777 273 -18.011 -18 0.7948 0 1028 1068 273 nf_output/networking/components/component_120.graphml0000644000000000000000000000433614616265156022135 0ustar rootroot 537.249 6.98 6.98 0 302 537.213 7.17 7.17 0 302 555.225 7.18 7.18 0 302 -0.036 0 0.8912 0 933 931 302 -18.012 -18 0.7896 0 987 931 302 nf_output/networking/components/component_128.graphml0000644000000000000000000000474214616265156022146 0ustar rootroot 195.029 3.45 3.45 0 178 167.034 3.45 3.45 0 178 193.05 4.76 4.76 0 178 -27.995 -27 0.9134 0 34 4 178 -1.979 -1 0.9945 0 34 30 178 -26.016 -26 0.8842 0 4 30 178 nf_output/networking/components/component_16.graphml0000644000000000000000000000434014616265156022054 0ustar rootroot 292.227 7.24 7.24 0 56 322.202 4.89 4.89 0 56 522.358 10.09 10.09 0 56 -29.975 -29 0.9268 0 378 242 56 -230.131 -230 0.7784 0 903 242 56 nf_output/networking/components/component_12.graphml0000644000000000000000000001200014616265156022040 0ustar rootroot 288.095 3.07 3.07 0 144 289.107 3.57 3.57 0 144 308.121 3.62 3.62 0 144 305.102 3.08 3.08 0 144 289.107 3.61 3.61 0 144 306.106 3.07 3.07 0 144 287.092 3.06 3.06 0 144 307.118 3.6 3.6 0 144 277.071 2.85 2.85 0 144 -18.011 -18 0.7503 0 292 220 144 -18.011 -18 0.7726 0 299 222 144 -12.036 -12 0.7759 0 222 186 144 -2.015 -2 0.8296 0 222 216 144 -1.003 -1 0.8041 0 299 304 144 -2.015 -2 0.7671 0 292 304 144 -19.014 -19 0.9155 0 304 223 144 -18.01 -18 0.8459 0 287 216 144 nf_output/networking/components/component_103.graphml0000644000000000000000000001127414616265156022135 0ustar rootroot 505.28 2.98 2.98 0 63 499.27 4.21 4.21 0 63 487.269 2.97 2.97 0 63 517.28 2.97 2.97 0 63 469.259 2.97 2.97 0 63 535.291 2.97 2.97 0 63 -18.011 -18 0.8852 0 870 833 63 -30.011 -30 0.9362 0 870 926 63 -6.01 -6 0.864 0 870 863 63 -36.021 -36 0.8085 0 926 863 63 -12.001 -12 0.777 0 833 863 63 -18.01 -18 0.7509 0 893 863 63 -48.022 -48 0.8304 0 926 833 63 -18.01 -18 0.6779 0 833 787 63 -18.011 -18 0.6876 0 926 893 63 nf_output/networking/components/component_107.graphml0000644000000000000000000000341514616265156022137 0ustar rootroot 738.508 10.13 10.13 0 501 742.539 10.13 10.13 0 501 -4.031 -4 0.8923 0 1189 1191 501 nf_output/networking/components/component_39.graphml0000644000000000000000000002026514616265156022065 0ustar rootroot 833.409 8.73 8.73 0 23 799.403 10.39 10.39 0 23 799.404 10.69 10.69 0 23 713.331 9.99 9.99 0 23 731.341 8.75 8.75 0 23 815.398 9.09 9.09 0 23 831.393 9.08 9.08 0 23 841.378 8.98 8.98 0 23 797.388 10.29 10.29 0 23 811.367 10.18 10.18 0 23 813.383 9.62 9.62 0 23 -34.005 -34 0.8096 0 1230 1210 23 -102.068 -102 0.7629 0 1230 1184 23 -34.006 -34 0.7263 0 1230 1209 23 -18.011 -18 0.8044 0 1230 1218 23 -2.016 -2 0.7509 0 1230 1229 23 -68.062 -68 0.7879 0 1184 1209 23 -15.995 -15 0.8157 0 1209 1218 23 -68.063 -68 0.7305 0 1184 1210 23 -15.994 -15 0.7468 0 1210 1218 23 -84.057 -84 0.723 0 1207 1177 23 -84.057 -84 0.8274 0 1184 1218 23 -25.98 -25 0.7323 0 1236 1218 23 -15.995 -15 0.7491 0 1229 1218 23 -2.015 -2 0.722 0 1217 1218 23 -9.985 -9 0.8055 0 1236 1229 23 -13.979 -13 0.7386 0 1216 1207 23 -15.995 -15 0.7782 0 1207 1217 23 -2.016 -2 0.853 0 1216 1217 23 nf_output/networking/components/component_31.graphml0000644000000000000000000000434414616265156022055 0ustar rootroot 636.322 5.66 5.66 0 16 455.335 10.0 10.0 0 16 635.211 3.76 3.76 0 16 -1.111 -1 0.6639 0 1134 1137 16 -179.876 -179 0.6052 0 1134 755 16 nf_output/networking/components/component_35.graphml0000644000000000000000000004445014616265156022063 0ustar rootroot 620.38 8.5 8.5 0 4 602.37 10.43 10.43 0 4 634.359 7.54 7.54 0 4 536.323 7.33 7.33 0 4 652.37 6.93 6.93 0 4 630.328 9.22 9.22 0 4 618.364 9.26 9.26 0 4 754.49 9.52 9.52 0 4 616.349 10.2 10.2 0 4 552.317 6.44 6.44 0 4 644.344 7.84 7.84 0 4 -9.948 -9 0.9409 0 1125 1117 4 -4.031 -4 0.9496 0 1109 1117 4 -68.063 -68 0.9691 0 974 1117 4 -13.979 -13 0.9062 0 1117 1131 4 -84.057 -84 0.9669 0 1117 929 4 -18.01 -18 0.833 0 1117 1093 4 -2.016 -2 0.9331 0 1117 1113 4 -23.964 -23 0.9157 0 1117 1144 4 -31.99 -31 0.8888 0 1117 1146 4 -134.11 -134 0.9296 0 1117 1194 4 -27.958 -27 0.8891 0 1125 1093 4 -13.979 -13 0.7677 0 1109 1093 4 -50.053 -50 0.846 0 974 1093 4 -31.989 -31 0.8997 0 1131 1093 4 -50.0 -50 0.8702 0 1146 1093 4 -66.047 -66 0.85 0 1093 929 4 -41.974 -41 0.8176 0 1093 1144 4 -15.994 -15 0.9206 0 1093 1113 4 -152.12 -152 0.8735 0 1093 1194 4 -4.031 -4 0.9343 0 1125 1131 4 -18.01 -18 0.8565 0 1109 1131 4 -82.042 -82 0.9255 0 974 1131 4 -98.036 -98 0.908 0 1131 929 4 -15.995 -15 0.9646 0 1131 1113 4 -9.985 -9 0.8639 0 1131 1144 4 -18.011 -18 0.9604 0 1131 1146 4 -120.131 -120 0.9289 0 1131 1194 4 -94.005 -94 0.9631 0 1125 929 4 -80.026 -80 0.9265 0 1109 929 4 -15.994 -15 0.979 0 974 929 4 -116.047 -116 0.8828 0 1146 929 4 -82.041 -82 0.8667 0 1113 929 4 -108.021 -108 0.9483 0 1144 929 4 -218.167 -218 0.9586 0 929 1194 4 -22.042 -22 0.9116 0 1125 1146 4 -36.021 -36 0.8172 0 1109 1146 4 -100.053 -100 0.9163 0 974 1146 4 -34.006 -34 0.9494 0 1146 1113 4 -8.026 -8 0.855 0 1146 1144 4 -102.12 -102 0.8941 0 1146 1194 4 -13.979 -13 0.8785 0 1125 1109 4 -14.016 -14 0.9331 0 1125 1144 4 -78.011 -78 0.9527 0 1125 974 4 -11.964 -11 0.9069 0 1125 1113 4 -124.162 -124 0.9568 0 1125 1194 4 -2.015 -2 0.7984 0 1109 1113 4 -66.047 -66 0.899 0 974 1113 4 -25.98 -25 0.8412 0 1113 1144 4 -136.126 -136 0.9252 0 1113 1194 4 -138.141 -138 0.879 0 1109 1194 4 -202.173 -202 0.9437 0 974 1194 4 -110.146 -110 0.9205 0 1144 1194 4 -64.032 -64 0.9141 0 1109 974 4 -27.995 -27 0.8618 0 1109 1144 4 -92.027 -92 0.9362 0 974 1144 4 nf_output/networking/components/component_5.graphml0000644000000000000000000000433714616265155021777 0ustar rootroot 292.154 4.89 4.89 0 134 246.553 4.12 4.12 0 134 291.123 4.08 4.08 0 134 -45.601 -45 0.7259 0 238 108 134 -1.031 -1 0.7022 0 238 236 134 nf_output/networking/components/component_54.graphml0000644000000000000000000001070414616265156022057 0ustar rootroot 539.265 6.69 6.69 0 176 471.202 6.68 6.68 0 176 521.254 7.11 7.11 0 176 453.191 5.0 5.0 0 176 471.275 5.77 5.77 0 176 584.323 7.83 7.83 0 176 -68.063 -68 0.7359 0 792 940 176 -18.011 -18 0.6707 0 940 899 176 -45.058 -45 0.6881 0 940 1065 176 -68.063 -68 0.7845 0 747 899 176 -63.069 -63 0.7646 0 1065 899 176 -49.979 -49 0.6621 0 899 793 176 -18.084 -18 0.7296 0 747 793 176 -113.048 -113 0.6802 0 1065 793 176 nf_output/networking/components/component_50.graphml0000644000000000000000000000434614616265156022060 0ustar rootroot 346.223 3.02 3.02 0 173 328.212 3.66 3.66 0 173 565.301 2.96 2.96 0 173 -18.011 -18 0.7926 0 401 469 173 -219.078 -219 0.7323 0 1020 469 173 nf_output/networking/components/component_1.graphml0000644000000000000000000000531314616265155021766 0ustar rootroot 911.491 7.06 7.06 0 360 911.418 7.17 7.17 0 360 933.545 7.09 7.09 0 360 1377.83 7.07 7.07 0 360 -0.073 0 0.8408 0 1262 1261 360 -22.054 -22 0.637 0 1262 1267 360 -444.284 -444 0.8591 0 1267 1292 360 nf_output/networking/components/component_166.graphml0000644000000000000000000000434014616265156022142 0ustar rootroot 380.21 10.24 10.24 0 174 335.152 7.55 7.55 0 174 337.168 9.61 9.61 0 174 -43.042 -43 0.6243 0 444 556 174 -2.016 -2 0.6682 0 444 432 174 nf_output/networking/components/component_9.graphml0000644000000000000000000000571114616265155022000 0ustar rootroot 293.102 4.06 4.06 0 69 291.123 3.95 3.95 0 69 249.148 4.22 4.22 0 69 275.091 5.07 5.07 0 69 -18.011 -18 0.7234 0 179 245 69 -1.979 -1 0.77 0 245 235 69 -16.032 -16 0.7225 0 179 235 69 -25.943 -25 0.6917 0 179 114 69 nf_output/networking/components/component_58.graphml0000644000000000000000000000435414616265156022067 0ustar rootroot 861.297 4.65 4.65 0 257 879.398 4.58 4.58 0 257 843.196 4.37 4.37 0 257 -18.101 -18 0.7567 0 1238 1247 257 -18.101 -18 0.9473 0 1256 1247 257 nf_output/networking/components/component_162.graphml0000644000000000000000000000340414616265156022136 0ustar rootroot 347.09 3.49 3.49 0 160 425.215 8.81 8.81 0 160 -78.125 -78 0.6943 0 471 660 160 nf_output/networking/components/component_73.graphml0000644000000000000000000000340414616265156022057 0ustar rootroot 303.087 3.43 3.43 0 289 335.22 6.11 6.11 0 289 -32.133 -32 0.7383 0 438 280 289 nf_output/networking/components/component_83.graphml0000644000000000000000000001505714616265156022067 0ustar rootroot 281.248 7.64 7.64 0 184 linoleic acid CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 283.263 10.27 10.27 0 184 Monomyristin CollisionEnergy:205060 CCCCCCCCCCCCCC(=O)OCC(O)CO "InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3" Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids 265.253 10.28 10.28 0 184 oleic acid CollisionEnergy:205060 CCCCCCCCC=CCCCCCCCC(=O)O "InChI=1S/C18H34O2/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,(H,19,20)/b10-9-" Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 226.18 4.87 4.87 0 184 2-heptylhexanedioic acid CollisionEnergy:205060 CCCCCCCC(CCCC(=O)O)C(=O)O "InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)" Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids 315.232 8.96 8.96 0 184 338.342 10.15 10.15 0 184 -15.995 -15 0.9368 0 157 205 184 -55.079 -55 0.8705 0 447 211 184 -57.083 -57 0.8886 0 211 74 184 -18.01 -18 0.8103 0 211 157 184 -23.11 -23 0.7822 0 337 447 184 nf_output/networking/components/component_87.graphml0000644000000000000000000002056214616265156022070 0ustar rootroot 316.286 6.58 6.58 0 92 Dehydroabietamide CC(C)c1ccc2c(c1)CCC1C(C)(C(=N)O)CCCC21C InChI=1S/C20H29NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,21,22) Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Abietane diterpenoids Terpenoids 302.306 6.32 6.32 0 92 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 274.274 5.55 5.55 0 92 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 316.321 6.33 6.33 0 92 Sodium Tetradecyl Sulfate CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters nan nan nan 288.29 5.59 5.59 0 92 salicin OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids -13.98 -13 0.8529 0 338 275 92 -0.035 0 0.9278 0 338 339 92 -42.012 -42 0.8054 0 338 177 92 -27.996 -27 0.9484 0 338 221 92 -28.032 -28 0.847 0 275 177 92 -14.016 -14 0.9023 0 275 221 92 -14.015 -14 0.9192 0 275 339 92 -14.016 -14 0.8498 0 221 177 92 -42.047 -42 0.8318 0 339 177 92 -28.031 -28 0.9577 0 221 339 92 nf_output/networking/components/component_149.graphml0000644000000000000000000000340614616265156022145 0ustar rootroot 1323.57 4.6 4.6 0 123 895.367 4.6 4.6 0 123 -428.202 -428 0.7024 0 1152 732 123 nf_output/networking/components/component_77.graphml0000644000000000000000000000526114616265156022066 0ustar rootroot 473.29 5.23 5.23 0 98 489.285 5.53 5.53 0 98 491.301 8.03 8.03 0 98 455.28 5.24 5.24 0 98 -15.995 -15 0.6855 0 797 838 98 -18.01 -18 0.7157 0 797 754 98 -18.011 -18 0.77 0 797 844 98 nf_output/networking/components/component_141.graphml0000644000000000000000000000632514616265156022140 0ustar rootroot 251.164 2.75 2.75 0 109 NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol C[C@H]1[C@H](O)CC\\C2=C\\[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12+,13+,14+,15-/m0/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids 267.159 3.41 3.41 0 109 -15.995 -15 0.6189 0 121 161 109 nf_output/networking/components/component_145.graphml0000644000000000000000000000701614616265156022142 0ustar rootroot 235.169 3.82 3.82 0 99 Curcumenol CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids 235.144 5.73 5.73 0 99 Curcumenol CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids -0.025 0 0.842 0 94 96 99 nf_output/networking/components/component_173.graphml0000644000000000000000000000340314616265156022137 0ustar rootroot 543.129 8.16 8.16 0 258 545.145 8.03 8.03 0 258 -2.016 -2 0.8405 0 958 952 258 nf_output/networking/components/component_49.graphml0000644000000000000000000000732614616265156022071 0ustar rootroot 663.278 7.18 7.18 0 75 565.205 6.09 6.09 0 75 621.268 6.3 6.3 0 75 623.283 6.42 6.42 0 75 595.252 5.97 5.97 0 75 -98.073 -98 0.7693 0 1153 1016 75 -42.01 -42 0.7848 0 1153 1118 75 -39.995 -39 0.7432 0 1153 1121 75 -56.063 -56 0.8027 0 1016 1118 75 -2.015 -2 0.9103 0 1121 1118 75 -26.016 -26 0.7885 0 1085 1118 75 nf_output/networking/components/component_177.graphml0000644000000000000000000000340314616265156022143 0ustar rootroot 393.191 5.89 5.89 0 356 411.202 5.9 5.9 0 356 -18.011 -18 0.7782 0 583 628 356 nf_output/networking/components/component_41.graphml0000644000000000000000000000500014616265156022044 0ustar rootroot 560.395 9.93 9.93 0 466 562.411 10.38 10.38 0 466 544.4 8.92 8.92 0 466 -15.995 -15 0.7132 0 1003 957 466 -2.016 -2 0.872 0 1003 1007 466 -18.011 -18 0.7626 0 957 1007 466 nf_output/networking/components/component_45.graphml0000644000000000000000000000432714616265156022063 0ustar rootroot 267.123 3.58 3.58 0 35 230.248 5.98 5.98 0 35 258.279 6.77 6.77 0 35 -36.875 -36 0.6694 0 159 81 35 -28.031 -28 0.9144 0 81 133 35 nf_output/networking/components/component_154.graphml0000644000000000000000000000653114616265156022143 0ustar rootroot 211.144 2.59 2.59 0 310 Massbank:PR300821 Cyclo(proline-leucine) CC(C)CC1N=C(O)C2CCCN2C1=O 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 nan nan Amino acids and Peptides 245.128 3.11 3.11 0 310 cyclo(L-Phe-D-Pro) nan nan nan nan nan nan nan nan -33.984 -33 0.9013 0 105 51 310 nf_output/networking/components/component_150.graphml0000644000000000000000000000340314616265156022132 0ustar rootroot 441.301 5.2 5.2 0 482 425.306 6.64 6.64 0 482 -15.995 -15 0.7796 0 666 709 482 nf_output/networking/components/component_66.graphml0000644000000000000000000000434014616265156022061 0ustar rootroot 511.269 4.22 4.22 0 177 547.291 2.95 2.95 0 177 529.28 2.96 2.96 0 177 -36.022 -36 0.5827 0 880 962 177 -18.011 -18 0.6777 0 915 962 177 nf_output/networking/components/component_96.graphml0000644000000000000000000000337414616265156022072 0ustar rootroot 235.144 3.35 3.35 0 207 235.096 2.84 2.84 0 207 -0.048 0 0.8169 0 93 90 207 nf_output/networking/components/component_158.graphml0000644000000000000000000000337614616265156022153 0ustar rootroot 182.962 1.05 1.05 0 477 200.972 1.04 1.04 0 477 -18.01 -18 0.6623 0 21 36 477 nf_output/networking/components/component_92.graphml0000644000000000000000000001000414616265156022052 0ustar rootroot 330.301 6.78 6.78 0 285 318.301 6.38 6.38 0 285 Spectral Match to Phytosphingosine from NIST14 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids 328.285 6.4 6.4 0 285 344.316 6.95 6.95 0 285 -2.016 -2 0.9249 0 402 408 285 -14.015 -14 0.7244 0 464 408 285 -26.015 -26 0.7832 0 353 464 285 nf_output/networking/components/component_62.graphml0000644000000000000000000000477114616265156022065 0ustar rootroot 401.29 7.94 7.94 0 113 341.305 10.32 10.32 0 113 313.274 8.13 8.13 0 113 -59.985 -59 0.8547 0 454 607 113 -88.016 -88 0.803 0 329 607 113 -28.031 -28 0.9241 0 454 329 113 nf_output/networking/components/component_139.graphml0000644000000000000000000000433714616265156022150 0ustar rootroot 269.136 2.95 2.95 0 139 323.147 3.04 3.04 0 139 317.209 7.71 7.71 0 139 -54.011 -54 0.6663 0 380 164 139 -5.938 -5 0.6442 0 380 347 139 nf_output/networking/components/component_131.graphml0000644000000000000000000000775514616265156022147 0ustar rootroot 392.171 5.64 5.64 0 125 410.163 5.28 5.28 0 125 394.169 6.82 6.82 0 125 505.255 6.54 6.54 0 125 819.345 5.3 5.3 0 125 -1.998 -1 0.8126 0 589 580 125 -427.174 -427 0.7313 0 1221 580 125 -113.084 -113 0.7699 0 580 869 125 -15.994 -15 0.7816 0 622 589 125 -111.086 -111 0.7564 0 589 869 125 -425.176 -425 0.7377 0 589 1221 125 -314.09 -314 0.7196 0 1221 869 125 nf_output/networking/components/component_135.graphml0000644000000000000000000000341314616265156022136 0ustar rootroot 777.335 5.2 5.2 0 277 890.417 5.63 5.63 0 277 -113.082 -113 0.8143 0 1198 1259 277 nf_output/networking/components/component_24.graphml0000644000000000000000000005301114616265156022052 0ustar rootroot 293.102 3.96 3.96 0 30 306.279 6.34 6.34 0 30 312.29 6.04 6.04 0 30 352.176 2.7 2.7 0 30 310.238 3.81 3.81 0 30 308.222 3.78 3.78 0 30 336.254 4.9 4.9 0 30 279.251 5.52 5.52 0 30 326.306 9.02 9.02 0 30 Spectral Match to N-Oleoylethanolamine from NIST14 CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 300.29 8.77 8.77 0 30 Spectral Match to Palmitoyl ethanolamide from NIST14 CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 280.264 5.45 5.45 0 30 252.232 5.09 5.09 0 30 298.274 5.63 5.63 0 30 284.258 5.31 5.31 0 30 324.29 8.34 8.34 0 30 Spectral Match to Linoleoyl ethanolamide from NIST14 CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9- Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 294.243 3.82 3.82 0 30 250.216 4.85 4.85 0 30 281.138 5.54 5.54 0 30 276.232 5.24 5.24 0 30 326.269 4.08 4.08 0 30 278.248 5.19 5.19 0 30 310.274 5.68 5.68 0 30 296.259 3.94 3.94 0 30 -12.838 -12 0.8037 0 200 246 30 -14.854 -14 0.8546 0 246 193 30 -42.886 -42 0.8451 0 246 118 30 -1.141 -1 0.7749 0 246 252 30 -12.036 -12 0.7815 0 295 252 30 -10.02 -10 0.8429 0 295 259 30 -30.047 -30 0.8148 0 295 184 30 -54.047 -54 0.9764 0 295 126 30 -27.028 -27 0.7999 0 295 197 30 -14.016 -14 0.7805 0 324 264 30 -2.016 -2 0.8751 0 324 316 30 -28.032 -28 0.9381 0 324 212 30 -71.912 -71 0.7976 0 200 501 30 -29.974 -29 0.9048 0 200 314 30 -2.016 -2 0.7671 0 306 314 30 -31.99 -31 0.8547 0 314 193 30 -15.995 -15 0.7776 0 314 252 30 -13.979 -13 0.788 0 314 259 30 -29.1 -29 0.7662 0 314 203 30 -30.987 -30 0.7832 0 314 197 30 -7.932 -7 0.7846 0 306 269 30 -28.032 -28 0.8144 0 306 442 30 -31.99 -31 0.7963 0 306 184 30 -1.013 -1 0.8495 0 200 197 30 -1.003 -1 0.8028 0 197 193 30 -14.992 -14 0.8429 0 197 252 30 -26.016 -26 0.8168 0 394 269 30 -2.016 -2 0.8622 0 394 386 30 -24.0 -24 0.8072 0 269 386 30 -2.016 -2 0.9072 0 200 193 30 -13.979 -13 0.7983 0 200 252 30 -30.048 -30 0.8836 0 200 118 30 -15.995 -15 0.8565 0 200 259 30 -0.874 0 0.8323 0 200 203 30 -44.027 -44 0.828 0 259 126 30 -26.016 -26 0.9383 0 126 193 30 -2.015 -2 0.8897 0 259 264 30 -20.026 -20 0.79 0 193 264 30 -26.016 -26 0.8879 0 316 212 30 -18.011 -18 0.813 0 184 252 30 -15.995 -15 0.8738 0 252 193 30 -44.027 -44 0.8018 0 252 118 30 -46.043 -46 0.8156 0 259 118 30 -26.016 -26 0.7915 0 184 118 30 -28.032 -28 0.9349 0 193 118 30 -2.016 -2 0.8071 0 184 193 30 -15.995 -15 0.8074 0 393 316 30 -18.011 -18 0.8673 0 259 193 30 -14.015 -14 0.8006 0 259 316 30 nf_output/networking/components/component_20.graphml0000644000000000000000000000527614616265156022060 0ustar rootroot 495.202 6.3 6.3 0 191 469.186 5.96 5.96 0 191 497.218 6.41 6.41 0 191 563.265 6.31 6.31 0 191 -68.063 -68 0.7258 0 1009 853 191 -26.016 -26 0.7304 0 853 782 191 -28.032 -28 0.6908 0 782 858 191 nf_output/networking/components/component_28.graphml0000644000000000000000000000527414616265156022066 0ustar rootroot 1199.42 4.75 4.75 0 41 863.192 4.13 4.13 0 41 909.303 4.73 4.73 0 41 893.325 4.78 4.78 0 41 -290.114 -290 0.6884 0 1091 752 41 46.111 46 0.6057 0 1250 752 41 -15.978 -15 0.7683 0 752 727 41 nf_output/networking/components/component_116.graphml0000644000000000000000000000435314616265156022141 0ustar rootroot 979.305 3.47 3.47 0 319 978.296 3.48 3.48 0 319 670.171 3.46 3.46 0 319 309.134 309 0.5307 0 1157 841 319 -308.125 -308 0.9267 0 1272 1157 319 nf_output/networking/components/component_112.graphml0000644000000000000000000000337514616265156022140 0ustar rootroot 177.055 4.76 4.76 0 427 205.05 4.77 4.77 0 427 -27.995 -27 0.909 0 13 38 427 nf_output/networking/clustersummary_with_groups.tsv0000644000000000000000000017415614616264121022276 0ustar rootrootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean 1 1 155.07 1 155.07 1429790.0 2.5601 2 1 165.055 0 165.055 11954500.0 3.4620666666666664 3 1 165.091 1 165.091 2473890.0 3.692266666666667 4 1 167.034 0 167.034 4584140.0 3.452 5 1 169.049 1 169.049 24961500.0 3.500916666666667 6 1 170.118 1 170.118 2139080.0 2.50255 7 1 173.498 0 173.498 10247000.0 5.625983333333334 8 1 173.498 0 173.498 2423700.0 10.465916666666669 9 1 173.498 0 173.498 4382830.0 6.225216666666666 10 1 173.498 0 173.498 5485620.0 7.0593 11 1 175.039 1 175.039 1484430.0 3.11785 12 1 177.052 0 177.052 2395600.0 2.638883333333333 13 1 177.055 1 177.055 79889000.0 4.7608500000000005 14 1 177.091 0 177.091 3028890.0 6.0684 15 1 179.07 0 179.07 4289610.0 1.9718666666666669 16 1 179.07 1 179.07 7954740.0 6.015333333333333 17 1 179.07 1 179.07 33878800.0 10.41965 18 1 180.066 0 180.066 10145400.0 1.9380666666666668 19 1 180.074 0 180.074 670601000.0 5.4358 20 1 181.086 1 181.086 2127420.0 1.9218166666666667 21 1 182.962 0 182.962 4314640.0 1.046835 22 1 185.081 1 185.081 1431190.0 1.4884716666666666 23 1 189.055 1 189.055 62755700.0 4.764966666666667 24 1 189.055 1 189.055 1449790.0 2.3557166666666665 25 1 191.07 1 191.07 3418470.0 3.697133333333333 26 1 191.07 1 191.07 1791220.0 3.3013 27 1 191.107 1 191.107 2741440.0 3.937083333333333 28 1 385.093 2 193.046 2911290.0 3.05095 29 1 193.05 0 193.05 2417590.0 2.776183333333333 30 1 193.05 1 193.05 150748000.0 4.7555 31 1 193.05 1 193.05 3520780.0 9.420516666666666 32 1 193.086 1 193.086 2028050.0 2.8552666666666666 33 1 194.081 0 194.081 11949300.0 5.856166666666667 34 1 195.029 0 195.029 7936170.0 3.450083333333333 35 1 195.065 1 195.065 12232300.0 2.794033333333333 36 1 200.972 1 200.972 5083500.0 1.042915 37 1 405.133 2 203.066 5548040.0 3.617083333333333 38 1 205.05 1 205.05 29149800.0 4.7744 39 1 205.05 1 205.05 1920790.0 3.1523666666666665 40 1 205.122 1 205.122 5241700.0 5.0635 41 1 206.081 1 206.081 1626770.0 5.8649 42 1 207.065 0 207.065 4493990.0 5.06895 43 1 207.174 1 207.174 1716930.0 5.72755 44 1 209.044 1 209.044 5485280.0 5.480566666666666 45 1 209.06 0 209.06 4262730.0 5.945366666666667 46 1 209.081 0 209.081 6399610.0 6.083783333333333 47 1 209.117 1 209.117 1758950.0 2.8693833333333334 48 1 211.06 1 211.06 1735070.0 6.335433333333333 49 1 211.06 1 211.06 9333480.0 3.4736333333333334 50 1 211.133 1 211.133 1895380.0 2.93665 51 1 211.144 1 211.144 1803340.0 2.5891666666666664 52 1 212.128 1 212.128 1564500.0 2.504833333333333 53 1 426.171 2 213.585 2697430.0 5.649983333333334 54 1 215.143 1 215.143 1599440.0 4.53335 55 1 217.05 1 217.05 1510300.0 2.3580166666666664 56 1 217.105 1 217.105 1215020.0 10.873666666666669 57 1 217.122 0 217.122 7585750.0 4.0102166666666665 58 1 217.159 1 217.159 1484620.0 2.2250666666666663 59 1 219.031 1 219.031 1685310.0 1.1291216666666666 60 1 219.065 1 219.065 2295920.0 3.0496 61 1 219.065 1 219.065 4079470.0 3.98995 62 1 219.174 1 219.174 1453360.0 7.462716666666666 63 1 220.097 0 220.097 3416170.0 5.568016666666667 64 1 220.097 0 220.097 3311340.0 5.680750000000001 65 1 221.044 1 221.044 40246900.0 4.770316666666667 66 1 221.078 1 221.078 24365900.0 1.98365 67 1 221.078 1 221.078 9586680.0 2.031016666666667 68 1 221.079 1 221.079 2196150.0 1.9357833333333332 69 1 444.181 2 222.59 5942760.0 5.648183333333334 70 1 223.06 1 223.06 3341090.0 6.17235 71 1 223.096 1 223.096 5976170.0 3.36365 72 1 224.128 1 224.128 4447110.0 4.26175 73 1 225.112 1 225.112 3080680.0 5.90845 74 1 226.18 1 226.18 3329780.0 4.867166666666666 75 1 227.091 0 227.091 5034250.0 3.168883333333333 76 1 227.107 1 227.107 36014700.0 4.773033333333333 77 1 227.128 0 227.128 2844800.0 3.1918 78 1 227.128 1 227.128 2460240.0 3.14355 79 1 228.196 1 228.196 1614950.0 5.3227 80 1 230.139 1 230.139 1583420.0 2.511 81 1 230.248 1 230.248 2080380.0 5.977833333333334 82 1 231.065 1 231.065 3550120.0 3.61845 83 1 231.138 0 231.138 5914320.0 5.445883333333333 84 1 231.138 0 231.138 27707700.0 4.636266666666667 85 1 233.081 0 233.081 2324350.0 2.7522 86 1 233.154 1 233.154 8671870.0 4.521366666666666 87 1 233.154 0 233.154 2122130.0 3.699433333333333 88 1 235.046 0 235.046 11531200.0 4.1241 89 1 235.06 0 235.06 5645060.0 2.351116666666667 90 1 235.096 0 235.096 5605890.0 2.841416666666667 91 1 235.133 0 235.133 13246200.0 4.020333333333333 92 1 235.144 1 235.144 1579480.0 1.0534016666666666 93 1 235.144 1 235.144 6882260.0 3.346483333333333 94 1 235.144 0 235.144 10512900.0 5.730983333333333 95 1 235.144 0 235.144 14042100.0 4.91015 96 1 235.169 1 235.169 13575200.0 3.818733333333333 97 1 236.092 0 236.092 6184990.0 5.1169 98 1 237.076 0 237.076 2301880.0 3.3114833333333333 99 1 238.107 1 238.107 2503830.0 3.1145666666666667 100 1 239.091 1 239.091 1579090.0 2.7320333333333333 101 1 243.069 1 243.069 3474890.0 4.358666666666666 102 1 243.211 1 243.211 1672170.0 7.523666666666667 103 1 245.084 0 245.084 14016600.0 4.005466666666667 104 1 245.117 1 245.117 7738110.0 3.4809666666666668 105 1 245.128 1 245.128 1694920.0 3.1107 106 1 246.149 0 246.149 41952900.0 9.295083333333334 107 1 246.222 1 246.222 2899680.0 7.253666666666667 108 1 246.553 0 246.553 42168900.0 4.1155333333333335 109 1 247.06 1 247.06 2726270.0 3.1391666666666667 110 1 247.133 1 247.133 4410450.0 3.910383333333333 111 1 493.259 2 247.129 2817020.0 10.486183333333337 112 1 247.167 1 247.167 2547640.0 10.098566666666668 113 1 249.112 1 249.112 3392050.0 5.070316666666667 114 1 249.148 1 249.148 15127700.0 4.224216666666667 115 1 249.148 0 249.148 2824280.0 3.39515 116 1 249.148 0 249.148 2569190.0 4.583 117 1 250.144 1 250.144 4339200.0 3.34785 118 1 250.216 1 250.216 8022070.0 4.84515 119 1 251.091 1 251.091 1943540.0 8.080333333333334 120 1 251.128 1 251.128 12882500.0 3.529033333333333 121 1 251.164 1 251.164 1882590.0 2.7549166666666665 122 1 251.164 1 251.164 6895860.0 3.3813 123 1 252.121 1 252.121 3001390.0 2.5562166666666664 124 1 252.121 1 252.121 2363480.0 2.5087 125 1 252.159 1 252.159 3085170.0 3.185783333333333 126 1 252.232 1 252.232 2728020.0 5.08905 127 1 253.071 1 253.071 7713500.0 3.909033333333333 128 1 253.071 1 253.071 1467410.0 2.8609666666666667 129 1 255.102 1 255.102 49297300.0 4.768016666666667 130 1 256.263 1 256.263 1386290.0 9.248733333333332 131 1 257.154 1 257.154 4428590.0 6.953183333333333 132 1 257.19 1 257.19 4266030.0 4.152333333333333 133 1 258.279 1 258.279 1318610.0 6.770366666666666 134 1 259.06 1 259.06 12565800.0 4.792866666666667 135 1 259.097 1 259.097 5508090.0 3.378 136 1 259.133 1 259.133 2017860.0 3.944533333333333 137 1 259.206 1 259.206 4323960.0 6.055816666666667 138 1 261.076 1 261.076 1681680.0 2.255183333333333 139 1 261.112 1 261.112 1385800.0 3.241 140 1 261.112 1 261.112 2483280.0 3.9813666666666663 141 1 261.112 1 261.112 17504200.0 4.920266666666667 142 1 261.221 1 261.221 2595920.0 6.500649999999999 143 1 262.144 1 262.144 6107090.0 5.835416666666666 144 1 262.144 0 262.144 23087700.0 8.37795 145 1 263.091 0 263.091 1647650.0 2.816616666666667 146 1 263.091 0 263.091 3244450.0 4.558216666666667 147 1 263.128 1 263.128 12352100.0 3.6427 148 1 263.128 0 263.128 2811700.0 4.531983333333333 149 1 263.128 0 263.128 3904410.0 4.335466666666666 150 1 263.128 1 263.128 10928100.0 3.897666666666667 151 1 263.128 1 263.128 37447400.0 7.09625 152 1 263.237 0 263.237 2785260.0 7.745766666666666 153 1 265.107 1 265.107 2055550.0 2.807666666666667 154 1 265.107 1 265.107 8035630.0 3.7797833333333335 155 1 265.143 1 265.143 3934650.0 3.723683333333333 156 1 265.143 1 265.143 4488400.0 4.51025 157 1 265.253 1 265.253 2658790.0 10.2792 158 1 267.086 1 267.086 2053690.0 5.67235 159 1 267.123 1 267.123 4750940.0 3.577366666666667 160 1 267.159 1 267.159 1507430.0 2.8586666666666667 161 1 267.159 1 267.159 5421640.0 3.4110666666666662 162 1 267.159 1 267.159 7370680.0 3.543766666666667 163 1 268.118 1 268.118 2031940.0 2.7343166666666665 164 1 269.136 1 269.136 1924470.0 2.946533333333333 165 1 271.096 1 271.096 1371930.0 3.061033333333333 166 1 271.13 1 271.13 2436980.0 4.948083333333333 167 1 271.169 1 271.169 12682400.0 4.206733333333333 168 1 272.201 1 272.201 1376320.0 7.016516666666666 169 1 273.076 1 273.076 2955490.0 5.988966666666667 170 1 273.112 1 273.112 1657260.0 3.43315 171 1 273.146 1 273.146 1883060.0 3.2887166666666667 172 1 273.146 1 273.146 5689750.0 3.742166666666667 173 1 273.146 1 273.146 7785740.0 3.6906 174 1 273.185 0 273.185 19929800.0 4.417050000000001 175 1 274.144 1 274.144 2211850.0 5.874866666666667 176 1 274.217 1 274.217 2940790.0 7.260816666666667 177 1 274.274 0 274.274 3295770.0 5.545116666666667 178 1 275.091 1 275.091 3181950.0 3.969933333333333 179 1 275.091 0 275.091 6853000.0 5.065799999999999 180 1 275.128 0 275.128 6273870.0 5.28335 181 1 275.128 0 275.128 5020580.0 4.962383333333333 182 1 275.201 1 275.201 9576230.0 4.135416666666667 183 1 276.16 1 276.16 7777020.0 5.1793 184 1 276.232 0 276.232 5294370.0 5.238166666666667 185 1 276.232 1 276.232 11540300.0 7.844966666666666 186 1 277.071 1 277.071 1612610.0 2.8537000000000003 187 1 277.107 0 277.107 9295520.0 3.832033333333333 188 1 277.107 0 277.107 26779800.0 5.053416666666666 189 1 277.107 0 277.107 2253190.0 8.403133333333333 190 1 277.217 1 277.217 4425280.0 5.028833333333334 191 1 277.216 1 277.216 9704490.0 4.40285 192 1 278.11 0 278.11 27668200.0 5.060266666666666 193 1 278.248 0 278.248 16824400.0 5.191216666666667 194 1 279.123 1 279.123 2454520.0 3.238716666666667 195 1 279.123 1 279.123 38345900.0 3.9886 196 1 279.232 1 279.232 3994940.0 6.473583333333334 197 1 279.251 0 279.251 13723900.0 5.516 198 1 279.251 0 279.251 62446400.0 5.780216666666666 199 1 280.003 1 280.003 2851500.0 1.9559833333333327 200 1 280.264 1 280.264 16137600.0 5.454533333333333 201 1 281.102 1 281.102 2227600.0 2.8217 202 1 281.138 0 281.138 5532330.0 2.953883333333333 203 1 281.138 1 281.138 14589400.0 5.542383333333333 204 1 281.138 1 281.138 151507000.0 3.8554166666666654 205 1 281.248 1 281.248 2081770.0 7.637816666666667 206 1 281.267 0 281.267 11900300.0 5.682116666666667 207 1 282.142 0 282.142 922512000.0 2.971983333333333 208 1 282.243 1 282.243 4200580.0 5.030183333333333 209 1 283.049 1 283.049 1796360.0 1.966 210 1 283.154 1 283.154 3852550.0 2.93435 211 1 283.263 0 283.263 3347400.0 10.268966666666667 212 1 284.258 1 284.258 3079650.0 5.311133333333333 213 1 284.295 0 284.295 2947770.0 10.242383333333333 214 1 285.11 1 285.11 2007960.0 6.808566666666667 215 1 286.107 1 286.107 1965480.0 6.273933333333333 216 1 287.092 0 287.092 1889050.0 3.0596666666666668 217 1 287.091 1 287.091 3248540.0 4.493616666666667 218 1 287.092 1 287.092 14459200.0 3.07555 219 1 287.126 1 287.126 3440600.0 6.101299999999999 220 1 288.095 0 288.095 23886200.0 3.06835 221 1 288.29 0 288.29 2997290.0 5.592983333333334 222 1 289.107 0 289.107 5789180.0 3.5702333333333334 223 1 289.107 1 289.107 30190000.0 3.6058 224 1 289.107 1 289.107 2617350.0 3.02505 225 1 289.107 0 289.107 11022800.0 3.48235 226 1 289.107 1 289.107 23437100.0 3.4163666666666668 227 1 289.141 0 289.141 11632400.0 3.4064666666666668 228 1 289.141 1 289.141 1318610.0 2.5449833333333336 229 1 289.141 0 289.141 1857600.0 3.2471666666666668 230 1 289.141 1 289.141 4216080.0 5.34855 231 1 289.18 0 289.18 4893370.0 4.185183333333333 232 1 290.212 0 290.212 15627100.0 4.934816666666666 233 1 291.123 1 291.123 2455880.0 3.2242 234 1 291.123 1 291.123 3809740.0 4.5391 235 1 291.123 1 291.123 5585520.0 3.949516666666667 236 1 291.123 1 291.123 20366600.0 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9.082533333333334 1230 1 833.409 1 833.409 2059010.0 8.7326 1231 1 836.458 1 836.458 2745760.0 10.216316666666668 1232 1 837.37 1 837.37 2502440.0 6.1466 1233 1 838.414 1 838.414 1749230.0 10.653416666666669 1234 1 838.474 1 838.474 1746060.0 9.092866666666668 1235 1 840.489 1 840.489 1826170.0 9.500816666666667 1236 1 841.378 1 841.378 1528870.0 8.977333333333332 1237 1 842.577 0 842.577 2608300.0 5.604150000000001 1238 1 843.196 1 843.196 4544350.0 4.3708 1239 1 844.377 1 844.377 4336000.0 5.494466666666667 1240 1 847.227 1 847.227 10322000.0 4.104183333333333 1241 1 853.365 1 853.365 3831540.0 5.570316666666667 1242 1 853.45 1 853.45 2889270.0 7.006516666666667 1243 1 853.561 1 853.561 10245100.0 7.068183333333334 1244 1 854.469 1 854.469 1824230.0 9.080783333333333 1245 1 857.417 1 857.417 7360330.0 4.607233333333334 1246 1 860.371 1 860.371 1756260.0 5.3183 1247 1 861.297 1 861.297 8172380.0 4.6539166666666665 1248 1 861.49 1 861.49 2216430.0 10.65175 1249 1 862.279 1 862.279 2216240.0 7.516166666666667 1250 1 863.192 1 863.192 5160570.0 4.12545 1251 1 864.453 1 864.453 2043450.0 9.210733333333334 1252 1 874.444 1 874.444 14567200.0 4.58605 1253 1 875.616 1 875.616 3100420.0 11.172516666666668 1254 1 876.382 1 876.382 2903820.0 5.871766666666667 1255 1 878.157 1 878.157 6435550.0 4.105533333333333 1256 1 879.398 1 879.398 11437300.0 4.576083333333333 1257 1 882.5 1 882.5 2149740.0 10.3985 1258 1 883.461 1 883.461 2029440.0 7.37705 1259 1 890.417 0 890.417 4423690.0 5.6315333333333335 1260 1 902.455 1 902.455 1955770.0 6.336783333333333 1261 1 911.418 1 911.418 2218000.0 7.170566666666667 1262 1 911.491 1 911.491 10967900.0 7.061400000000001 1263 1 915.451 1 915.451 3640330.0 6.445049999999999 1264 1 919.301 1 919.301 2125150.0 6.505166666666667 1265 1 924.265 1 924.265 109221000.0 4.763616666666667 1266 1 931.445 1 931.445 1807670.0 5.82125 1267 1 933.545 1 933.545 6833080.0 7.090783333333333 1268 1 938.477 1 938.477 6895010.0 5.640133333333334 1269 1 947.419 1 947.419 3066340.0 6.06705 1270 1 954.39 1 954.39 19520500.0 2.9753 1271 1 961.456 1 961.456 3705640.0 9.616266666666666 1272 1 978.296 1 978.296 13163600.0 3.4837 1273 1 993.569 1 993.569 2047850.0 9.458616666666668 1274 1 1031.75 1 1031.75 2096350.0 11.8477 1275 1 1040.57 1 1040.57 2026500.0 11.8314 1276 1 1042.59 1 1042.59 2893390.0 9.286216666666666 1277 1 1045.53 1 1045.53 2121430.0 11.811116666666669 1278 1 1045.6 0 1045.6 54212100.0 9.318666666666669 1279 1 1047.54 1 1047.54 7467910.0 9.272183333333334 1280 1 1051.58 1 1051.58 2265350.0 8.5148 1281 1 1063.52 1 1063.52 6260550.0 9.311866666666669 1282 1 1065.55 1 1065.55 1949850.0 8.527466666666667 1283 1 1068.6 1 1068.6 2138850.0 11.8337 1284 1 1070.62 1 1070.62 3511300.0 9.284866666666666 1285 1 1077.55 1 1077.55 6853490.0 9.379416666666666 1286 1 1079.53 1 1079.53 2489360.0 7.594766666666667 1287 1 1079.75 1 1079.75 1805240.0 11.5037 1288 1 1086.55 1 1086.55 5846210.0 9.313233333333333 1289 1 1105.51 1 1105.51 5489890.0 6.963399999999999 1290 1 1115.56 1 1115.56 4427800.0 6.943183333333334 1291 1 1309.77 1 1309.77 2123340.0 11.41475 1292 1 1377.83 1 1377.83 8647250.0 7.0704 1293 1 1575.81 1 1575.81 6483670.0 10.581116666666668 nf_output/networking/component_summary.tsv0000644000000000000000000000260614616265155020322 0ustar rootrootcomponent_id number_of_nodes number_of_edges 1 4 3 2 10 14 3 3 2 4 2 1 5 3 2 6 24 73 7 2 1 8 11 11 9 4 4 10 5 5 11 8 10 12 9 8 13 3 2 14 2 1 15 2 1 16 3 2 17 2 1 18 6 5 19 2 1 20 4 3 21 2 1 22 3 2 23 6 8 24 23 49 25 2 1 26 11 13 27 55 116 28 4 3 29 9 8 30 6 7 31 3 2 32 7 17 33 8 7 34 16 67 35 11 55 36 27 43 37 2 1 38 3 2 39 11 18 40 40 114 41 3 3 42 2 1 43 31 49 44 4 3 45 3 2 46 3 2 47 4 3 48 3 2 49 5 6 50 3 2 51 3 2 52 3 3 53 8 8 54 6 8 55 2 1 56 4 3 57 3 2 58 3 2 59 2 1 60 2 1 61 2 1 62 3 3 63 5 5 64 8 9 65 2 1 66 3 2 67 2 1 68 5 4 69 3 2 70 2 1 71 3 2 72 2 1 73 2 1 74 4 3 75 2 1 76 3 3 77 4 3 78 3 2 79 4 3 80 13 27 81 5 4 82 2 1 83 6 5 84 2 1 85 10 17 86 4 5 87 5 10 88 2 1 89 5 5 90 2 1 91 2 1 92 4 3 93 2 1 94 2 1 95 2 1 96 2 1 97 2 1 98 6 5 99 2 1 100 3 2 101 3 2 102 3 2 103 6 9 104 4 3 105 3 2 106 4 3 107 2 1 108 2 1 109 2 1 110 3 3 111 5 8 112 2 1 113 2 1 114 2 1 115 2 1 116 3 2 117 9 13 118 2 1 119 4 3 120 3 2 121 3 2 122 2 1 123 10 15 124 5 4 125 2 1 126 2 1 127 4 3 128 3 3 129 4 3 130 3 2 131 5 7 132 2 1 133 2 1 134 5 5 135 2 1 136 2 1 137 2 1 138 4 3 139 3 2 140 2 1 141 2 1 142 2 1 143 2 1 144 2 1 145 2 1 146 4 4 147 2 1 148 6 5 149 2 1 150 2 1 151 2 1 152 4 5 153 8 11 154 2 1 155 2 1 156 5 4 157 2 1 158 2 1 159 2 1 160 2 1 161 2 1 162 2 1 163 2 1 164 2 1 165 4 4 166 3 2 167 2 1 168 2 1 169 2 1 170 4 4 171 2 1 172 2 1 173 2 1 174 2 1 175 3 2 176 2 1 177 2 1 178 2 1 179 2 1 180 2 1 nf_output/networking/network.graphml0000644000000000000000000176300614616265146017063 0ustar rootroot 911.491 7.06 7.06 0 360 1047.54 9.27 9.27 0 124 421.184 4.92 4.92 0 367 385.093 3.05 3.05 0 300 292.154 4.89 4.89 0 134 479.28 4.59 4.59 0 21 247.167 10.1 10.1 0 345 579.257 6.68 6.68 0 13 275.091 5.07 5.07 0 69 570.307 9.12 9.12 0 21 245.117 3.48 3.48 0 65 249.112 5.07 5.07 0 101 305.102 3.08 3.08 0 144 238.107 3.11 3.11 0 225 449.179 4.98 4.98 0 396 307.118 3.6 3.6 0 144 320.186 4.95 4.95 0 505 322.202 4.89 4.89 0 56 284.295 10.24 10.24 0 19 397.202 3.65 3.65 0 154 595.361 10.87 10.87 0 32 563.265 6.31 6.31 0 191 428.138 3.97 3.97 0 195 443.28 5.02 5.02 0 153 253.071 2.86 2.86 0 64 312.29 6.04 6.04 0 30 319.152 3.68 3.68 0 9 537.283 8.49 8.49 0 13 698.5 12.19 12.19 0 106 297.133 3.05 3.05 0 3 615.46 7.51 7.51 0 106 863.192 4.13 4.13 0 41 249.148 3.4 3.4 0 3 271.13 4.95 4.95 0 264 289.141 3.25 3.25 0 26 635.211 3.76 3.76 0 16 306.279 6.34 6.34 0 30 706.297 5.16 5.16 0 47 246.553 4.12 4.12 0 134 326.269 4.08 4.08 0 30 1079.75 11.5 11.5 0 124 252.121 2.56 2.56 0 60 273.185 4.42 4.42 0 65 468.39 8.45 8.45 0 2 Panaxatriol CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 "InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1" Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Dammarane and Protostane triterpenoids Terpenoids 838.474 9.09 9.09 0 3 277.107 3.83 3.83 0 21 326.306 9.02 9.02 0 30 Spectral Match to N-Oleoylethanolamine from NIST14 CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 630.328 9.22 9.22 0 4 803.387 5.86 5.86 0 18 375.142 3.76 3.76 0 171 654.234 2.99 2.99 0 155 833.409 8.73 8.73 0 23 391.285 11.1 11.1 0 264 Spectral Match to Dioctyl phthalate from NIST14 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids 568.364 8.3 8.3 0 29 623.305 2.94 2.94 0 21 560.395 9.93 9.93 0 466 259.097 3.38 3.38 0 355 365.158 3.67 3.67 0 3 469.199 7.37 7.37 0 106 273.112 3.43 3.43 0 65 451.195 4.57 4.57 0 367 276.232 7.84 7.84 0 46 Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates|Octadecanoids Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids Fatty acids 582.307 8.58 8.58 0 280 267.123 3.58 3.58 0 35 445.224 6.55 6.55 0 158 237.076 3.31 3.31 0 18 519.272 10.41 10.41 0 3 634.15 4.84 4.84 0 7 411.217 4.59 4.59 0 21 827.443 3.03 3.03 0 54 663.278 7.18 7.18 0 75 328.212 3.66 3.66 0 173 181.086 1.92 1.92 0 27 731.341 8.75 8.75 0 23 429.122 3.26 3.26 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 590.442 10.9 10.9 0 29 522.358 10.09 10.09 0 56 411.111 3.99 3.99 0 195 565.241 7.45 7.45 0 6 459.311 8.94 8.94 0 68 540.447 9.49 9.49 0 2 446.239 4.58 4.58 0 3 453.191 5.0 5.0 0 176 376.212 7.29 7.29 0 18 393.207 5.4 5.4 0 89 320.15 6.48 6.48 0 164 476.301 7.31 7.31 0 3 277.107 5.05 5.05 0 101 791.351 5.24 5.24 0 358 843.196 4.37 4.37 0 257 293.212 4.15 4.15 0 46 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0 , ?.0?,?]hexadecan-5-ol CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3 InChI=1S/C19H32O2/c1-17-7-3-8-18(2,21)15(17)6-9-19-10-13(4-5-16(17)19)14(11-19)12-20/h13-16,20-21H,3-12H2,1-2H3 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Norkaurane diterpenoids Terpenoids 235.06 2.35 2.35 0 64 327.084 3.4 3.4 0 276 289.107 3.57 3.57 0 144 1115.56 6.94 6.94 0 526 385.117 3.02 3.02 0 8 341.305 10.32 10.32 0 113 317.209 6.97 6.97 0 60 427.321 8.34 8.34 0 68 306.106 3.07 3.07 0 144 323.147 2.94 2.94 0 320 195.065 2.79 2.79 0 84 340.176 3.41 3.41 0 87 822.479 10.39 10.39 0 3 511.269 4.22 4.22 0 177 1105.51 6.96 6.96 0 526 235.144 1.05 1.05 0 64 576.332 9.64 9.64 0 106 467.189 3.23 3.23 0 492 902.455 6.34 6.34 0 18 569.345 10.81 10.81 0 32 430.154 4.0 4.0 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 924.265 4.76 4.76 0 7 879.398 4.58 4.58 0 257 247.06 3.14 3.14 0 225 947.419 6.07 6.07 0 159 1086.55 9.31 9.31 0 124 233.154 4.52 4.52 0 64 423.166 3.93 3.93 0 29 352.176 3.76 3.76 0 26 562.292 7.6 7.6 0 18 501.285 2.96 2.96 0 154 425.267 6.19 6.19 0 159 592.421 10.82 10.82 0 95 282.142 2.97 2.97 0 3 455.335 10.0 10.0 0 16 412.143 3.21 3.21 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 799.404 10.69 10.69 0 23 365.106 4.38 4.38 0 29 529.28 2.96 2.96 0 177 239.091 2.73 2.73 0 407 304.191 4.88 4.88 0 182 789.371 5.75 5.75 0 18 614.485 8.88 8.88 0 2 L-lysine_(E) -dec-2-enoyl chloride CCCCCCC/C=C/C(=O)NCCCC[C@H](N)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21)/b12-8+/t14-/m0/s1 nan nan nan nan nan nan 551.371 11.42 11.42 0 3 475.281 7.41 7.41 0 18 726.53 12.18 12.18 0 106 405.087 5.66 5.66 0 254 335.22 6.11 6.11 0 289 224.128 4.26 4.26 0 3 451.21 8.1 8.1 0 142 567.257 7.56 7.56 0 6 347.111 2.5 2.5 0 9 521.288 9.72 9.72 0 13 311.164 5.91 5.91 0 114 939.427 2.96 2.96 0 359 236.092 5.12 5.12 0 225 553.278 6.83 6.83 0 13 603.22 4.74 4.74 0 29 473.29 5.23 5.23 0 98 331.116 4.31 4.31 0 335 233.154 3.7 3.7 0 3 383.331 9.8 9.8 0 1 217.05 2.36 2.36 0 84 482.406 8.98 8.98 0 2 348.217 6.24 6.24 0 18 553.244 9.16 9.16 0 67 811.367 10.18 10.18 0 23 230.139 2.51 2.51 0 175 821.396 4.62 4.62 0 3 351.215 4.3 4.3 0 197 315.232 8.96 8.96 0 184 588.354 9.44 9.44 0 3 473.265 7.17 7.17 0 18 559.231 6.96 6.96 0 29 1199.42 4.75 4.75 0 41 564.351 5.31 5.31 0 54 297.243 6.49 6.49 0 344 Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14 CCCCCC1C(O1)C/C=C\\CCCCCCCC(=O)O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Epoxy fatty acids Fatty acids 429.3 10.14 10.14 0 14 331.188 4.54 4.54 0 46 281.267 5.68 5.68 0 3 455.207 6.78 6.78 0 208 308.121 3.62 3.62 0 144 316.286 6.58 6.58 0 92 Dehydroabietamide CC(C)c1ccc2c(c1)CCC1C(C)(C(=N)O)CCCC21C InChI=1S/C20H29NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,21,22) Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Abietane diterpenoids Terpenoids 425.137 9.66 9.66 0 14 519.238 8.55 8.55 0 280 347.113 6.16 6.16 0 402 594.304 5.58 5.58 0 287 280.264 5.45 5.45 0 30 517.368 9.73 9.73 0 157 488.374 10.0 10.0 0 14 277.216 4.4 4.4 0 46 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 nan nan nan nan nan nan nan nan 367.191 3.63 3.63 0 48 318.301 6.38 6.38 0 285 Spectral Match to Phytosphingosine from NIST14 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids 515.32 7.95 7.95 0 304 619.273 3.87 3.87 0 219 277.107 8.4 8.4 0 288 385.274 6.55 6.55 0 46 235.144 3.35 3.35 0 207 491.301 5.15 5.15 0 235 359.147 5.48 5.48 0 60 439.137 4.31 4.31 0 22 177.091 6.07 6.07 0 39 283.049 1.97 1.97 0 10 308.222 3.78 3.78 0 30 205.05 3.15 3.15 0 129 342.168 5.88 5.88 0 264 860.371 5.32 5.32 0 57 505.28 2.98 2.98 0 63 525.235 3.23 3.23 0 67 569.273 6.92 6.92 0 120 231.138 5.45 5.45 0 65 276.16 5.18 5.18 0 77 433.238 3.65 3.65 0 128 1063.52 9.31 9.31 0 124 738.508 10.13 10.13 0 501 225.112 5.91 5.91 0 192 493.169 3.16 3.16 0 11 565.205 6.09 6.09 0 75 227.091 3.17 3.17 0 296 671.393 9.5 9.5 0 21 361.213 4.36 4.36 0 77 417.166 6.01 6.01 0 74 531.275 9.64 9.64 0 106 329.1 3.2 3.2 0 60 590.406 10.87 10.87 0 29 177.055 4.76 4.76 0 427 425.197 9.4 9.4 0 284 321.097 3.02 3.02 0 117 854.469 9.08 9.08 0 3 334.165 5.88 5.88 0 18 310.238 3.81 3.81 0 30 547.327 5.37 5.37 0 193 978.296 3.48 3.48 0 319 1042.59 9.29 9.29 0 21 616.349 10.2 10.2 0 4 511.27 3.62 3.62 0 3 577.278 10.0 10.0 0 3 552.317 6.44 6.44 0 4 453.176 3.7 3.7 0 29 414.265 7.72 7.72 0 88 694.469 9.49 9.49 0 21 307.118 3.02 3.02 0 236 574.447 11.51 11.51 0 280 252.121 2.51 2.51 0 276 448.141 5.12 5.12 0 164 579.22 4.94 4.94 0 119 313.238 4.41 4.41 0 46 5-(8,11,14-pentadecatrienyl)resorcinol C=CC/C=C\\C/C=C\\CCCCCCCc1cc(O)cc(O)c1 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- Benzenoids Phenols Benzenediols Aromatic polyketides Catechols with side chains Polyketides 328.285 6.4 6.4 0 285 620.38 8.5 8.5 0 4 754.417 8.85 8.85 0 3 293.102 3.96 3.96 0 30 1239.58 2.98 2.98 0 359 537.249 6.98 6.98 0 302 271.096 3.06 3.06 0 85 402.301 8.45 8.45 0 88 623.304 3.0 3.0 0 320 227.128 3.19 3.19 0 296 445.147 3.93 3.93 0 29 364.176 5.79 5.79 0 358 449.088 3.09 3.09 0 29 289.107 3.61 3.61 0 144 512.416 8.43 8.43 0 2 938.477 5.64 5.64 0 287 586.411 10.67 10.67 0 21 690.303 5.29 5.29 0 47 249.148 4.22 4.22 0 69 302.306 6.32 6.32 0 92 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 486.359 9.76 9.76 0 68 574.338 7.54 7.54 0 21 540.224 8.0 8.0 0 3 322.165 4.05 4.05 0 87 313.144 5.39 5.39 0 116 522.306 6.15 6.15 0 385 820.463 10.34 10.34 0 21 551.262 7.51 7.51 0 120 467.204 7.03 7.03 0 273 275.201 4.14 4.14 0 533 Massbank:FFF00246 Androsterone OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1 1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids|Cholane steroids Terpenoids 623.283 6.42 6.42 0 75 405.191 3.68 3.68 0 317 Spectral Match to N-Oleoyl-N-methyltaurine from NIST14 CCCCCCCC/C=C\\CCCCCCCC(=O)N(C)CCS(=O)(=O)O InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10- Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids 571.288 6.2 6.2 0 13 339.121 3.0 3.0 0 129 483.409 8.99 8.99 0 2 263.128 3.64 3.64 0 288 454.154 4.06 4.06 0 29 296.259 3.94 3.94 0 30 609.453 10.11 10.11 0 148 303.087 3.43 3.43 0 289 841.378 8.98 8.98 0 23 323.149 4.44 4.44 0 29 385.163 5.04 5.04 0 197 295.118 5.06 5.06 0 101 279.232 6.47 6.47 0 46 gamma-linolenic acid CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-" Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 1051.58 8.51 8.51 0 124 288.29 5.59 5.59 0 92 salicin OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids 409.274 7.05 7.05 0 153 437.093 9.63 9.63 0 60 853.365 5.57 5.57 0 159 195.029 3.45 3.45 0 178 465.298 10.01 10.01 0 22 256.263 9.25 9.25 0 19 337.165 5.49 5.49 0 316 810.443 9.93 9.93 0 3 332.316 6.74 6.74 0 110 410.163 5.28 5.28 0 125 179.07 10.42 10.42 0 281 205.122 5.06 5.06 0 84 267.159 2.86 2.86 0 3 857.417 4.61 4.61 0 3 328.108 3.45 3.45 0 213 626.242 7.54 7.54 0 18 307.118 2.46 2.46 0 26 432.1 4.02 4.02 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 274.144 5.87 5.87 0 233 831.393 9.08 9.08 0 23 469.22 6.25 6.25 0 13 472.205 6.87 6.87 0 18 777.335 5.2 5.2 0 277 451.083 4.12 4.12 0 90 670.171 3.46 3.46 0 319 524.373 10.32 10.32 0 255 394.169 6.82 6.82 0 125 590.333 7.56 7.56 0 21 403.285 6.18 6.18 0 46 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1 Organic oxygen compounds Organooxygen compounds Alcohols and polyols Diterpenoids Cembrane diterpenoids|Dolabellane diterpenoids Terpenoids 291.123 4.08 4.08 0 134 513.283 5.14 5.14 0 157 471.202 6.68 6.68 0 176 307.152 3.85 3.85 0 26 797.388 10.29 10.29 0 23 483.2 5.73 5.73 0 273 555.225 7.18 7.18 0 302 363.142 4.57 4.57 0 3 634.359 7.54 7.54 0 4 447.25 6.89 6.89 0 18 395.331 9.34 9.34 0 68 Ergosterol C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids 352.176 2.7 2.7 0 30 432.602 4.13 4.13 0 29 311.222 4.15 4.15 0 46 (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one CC(=O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)C2[C@@H](O)[C@H](O)[C@@]1(C)O InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14?,15+,17-,18+/m1/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Diterpenoids Labdane diterpenoids Terpenoids 735.277 4.4 4.4 0 67 379.337 8.8 8.8 0 68 Massbank:FFF00174 Ergosterol C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C 1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids 395.222 9.44 9.44 0 3 1070.62 9.28 9.28 0 21 860.501 3.04 3.04 0 54 497.254 3.88 3.88 0 154 543.26 3.86 3.86 0 1 350.16 5.45 5.45 0 18 230.248 5.98 5.98 0 35 384.179 6.21 6.21 0 132 279.251 5.52 5.52 0 30 323.147 3.04 3.04 0 139 298.014 1.99 1.99 0 140 542.385 10.29 10.29 0 255 909.303 4.73 4.73 0 41 251.164 2.75 2.75 0 109 NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol C[C@H]1[C@H](O)CC\\C2=C\\[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12+,13+,14+,15-/m0/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids 332.186 6.79 6.79 0 110 334.165 6.17 6.17 0 18 288.095 3.07 3.07 0 144 322.165 5.2 5.2 0 164 211.06 6.34 6.34 0 300 582.558 9.04 9.04 0 175 747.325 5.23 5.23 0 47 890.417 5.63 5.63 0 277 400.143 4.38 4.38 0 29 1079.53 7.59 7.59 0 124 567.236 8.35 8.35 0 163 538.253 8.55 8.55 0 13 763.319 5.25 5.25 0 57 615.211 9.33 9.33 0 31 335.22 5.1 5.1 0 320 564.39 10.81 10.81 0 29 699.398 10.2 10.2 0 119 313.105 4.75 4.75 0 60 539.265 6.69 6.69 0 176 544.4 8.92 8.92 0 466 426.192 6.11 6.11 0 36 446.193 2.51 2.51 0 67 335.221 5.19 5.19 0 533 235.144 5.73 5.73 0 99 Curcumenol CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids 652.37 6.93 6.93 0 4 559.254 4.88 4.88 0 150 599.322 4.71 4.71 0 29 443.316 6.54 6.54 0 14 304.285 6.03 6.03 0 110 554.297 5.34 5.34 0 385 371.295 6.65 6.65 0 46 Massbank:FFF00002 Cholesterol CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids 165.091 3.69 3.69 0 84 553.473 8.42 8.42 0 269 641.332 4.63 4.63 0 128 310.274 5.68 5.68 0 30 537.249 6.81 6.81 0 156 1323.57 4.6 4.6 0 123 247.133 3.91 3.91 0 345 300.29 8.77 8.77 0 30 Spectral Match to Palmitoyl ethanolamide from NIST14 CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 280.003 1.96 1.96 0 140 537.251 5.99 5.99 0 13 425.306 6.64 6.64 0 482 844.377 5.49 5.49 0 18 313.274 8.13 8.13 0 113 287.092 3.08 3.08 0 236 309.206 4.4 4.4 0 411 483.165 4.24 4.24 0 333 301.144 1.95 1.95 0 181 545.275 5.71 5.71 0 158 235.133 4.02 4.02 0 64 331.116 3.44 3.44 0 333 515.265 3.86 3.86 0 1 840.489 9.5 9.5 0 3 339.159 5.93 5.93 0 264 459.213 6.3 6.3 0 74 385.274 5.35 5.35 0 46 495.202 6.3 6.3 0 191 377.23 6.33 6.33 0 142 257.154 6.95 6.95 0 156 245.128 3.11 3.11 0 310 cyclo(L-Phe-D-Pro) nan nan nan nan nan nan nan nan 311.113 3.95 3.95 0 101 737.292 4.29 4.29 0 67 761.34 5.52 5.52 0 159 526.432 8.94 8.94 0 2 307.118 4.67 4.67 0 411 348.181 5.97 5.97 0 443 179.07 6.02 6.02 0 27 493.184 5.77 5.77 0 171 432.146 4.41 4.41 0 38 205.05 4.77 4.77 0 427 593.346 10.37 10.37 0 29 583.411 5.58 5.58 0 269 265.143 4.51 4.51 0 3 308.222 7.27 7.27 0 505 419.168 1.96 1.96 0 10 303.157 4.49 4.49 0 402 592.349 6.94 6.94 0 21 861.297 4.65 4.65 0 257 615.242 3.98 3.98 0 324 325.201 4.2 4.2 0 46 281.138 3.86 3.86 0 3 180.074 5.44 5.44 0 281 276.232 5.24 5.24 0 30 182.962 1.05 1.05 0 477 451.248 3.63 3.63 0 48 401.29 7.94 7.94 0 113 556.442 8.41 8.41 0 2 595.252 5.97 5.97 0 75 467.189 3.32 3.32 0 367 252.232 5.09 5.09 0 30 664.225 6.38 6.38 0 29 497.288 6.91 6.91 0 22 404.317 9.07 9.07 0 88 336.254 4.9 4.9 0 30 312.144 5.08 5.08 0 101 436.246 7.74 7.74 0 29 325.217 6.96 6.96 0 156 577.241 7.58 7.58 0 21 293.172 2.19 2.19 0 46 425.306 8.05 8.05 0 14 472.281 6.8 6.8 0 18 367.264 6.18 6.18 0 46 299.126 4.52 4.52 0 46 394.186 2.83 2.83 0 318 554.385 8.22 8.22 0 354 235.046 4.12 4.12 0 64 294.243 3.82 3.82 0 30 335.149 3.75 3.75 0 117 535.291 2.97 2.97 0 63 292.191 4.25 4.25 0 3 331.116 3.14 3.14 0 114 291.123 4.54 4.54 0 150 635.157 4.78 4.78 0 7 281.102 2.82 2.82 0 496 341.321 11.18 11.18 0 46 347.09 3.49 3.49 0 160 493.259 9.3 9.3 0 21 736.407 9.99 9.99 0 21 547.291 2.95 2.95 0 177 562.411 10.38 10.38 0 466 299.183 5.94 5.94 0 264 452.395 9.54 9.54 0 2 963.333 3.46 3.46 0 213 349.253 6.22 6.22 0 46 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(O)C1=CCOC1=O InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15?,16+,17-,19+,20+/m1/s1 Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpenoids Labdane diterpenoids Terpenoids 331.152 6.34 6.34 0 3 417.155 4.29 4.29 0 150 504.369 8.95 8.95 0 68 622.263 5.21 5.21 0 119 217.159 2.23 2.23 0 141 609.319 10.39 10.39 0 148 688.287 5.17 5.17 0 47 893.325 4.78 4.78 0 41 475.306 6.93 6.93 0 235 533.252 9.92 9.92 0 120 600.469 8.37 8.37 0 2 322.275 9.65 9.65 0 344 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14?,16-,17+,19+,20-/m1/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids|Norlabdane diterpenoids Terpenoids 477.26 6.53 6.53 0 358 343.058 3.38 3.38 0 3 489.297 7.75 7.75 0 18 527.264 3.87 3.87 0 3 453.225 7.29 7.29 0 13 191.107 3.94 3.94 0 39 Sinapyl alcohol CollisionEnergy:102040 COc1cc(C=CCO)cc(OC)c1O "InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+" Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids 637.209 5.92 5.92 0 38 556.328 10.19 10.19 0 3 467.277 7.05 7.05 0 273 874.444 4.59 4.59 0 3 322.129 3.42 3.42 0 355 602.37 10.43 10.43 0 4 523.27 9.18 9.18 0 208 569.381 10.96 10.96 0 44 425.215 8.81 8.81 0 160 933.545 7.09 7.09 0 360 207.174 5.73 5.73 0 27 200.972 1.04 1.04 0 477 804.469 11.39 11.39 0 21 682.364 9.75 9.75 0 81 337.168 9.61 9.61 0 174 393.203 2.62 2.62 0 318 427.321 11.16 11.16 0 14 426.159 5.05 5.05 0 164 583.275 4.98 4.98 0 385 566.348 7.87 7.87 0 29 469.186 5.96 5.96 0 191 911.418 7.17 7.17 0 360 450.098 1.98 1.98 0 155 489.285 5.53 5.53 0 98 487.269 2.97 2.97 0 63 819.381 5.79 5.79 0 57 1065.55 8.53 8.53 0 124 1077.55 9.38 9.38 0 124 979.305 3.47 3.47 0 319 299.128 5.39 5.39 0 116 Pipofezine CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 "InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3" Organic nitrogen compounds Organonitrogen compounds Amines nan nan Alkaloids 330.207 7.4 7.4 0 156 350.16 3.13 3.13 0 320 294.243 7.82 7.82 0 40 211.06 3.47 3.47 0 18 639.314 4.73 4.73 0 11 478.293 7.17 7.17 0 475 320.15 5.82 5.82 0 18 292.227 7.24 7.24 0 56 185.081 1.49 1.49 0 296 317.209 7.03 7.03 0 22 461.181 4.09 4.09 0 150 383.222 5.38 5.38 0 181 347.147 4.82 4.82 0 233 517.28 2.97 2.97 0 63 633.315 5.56 5.56 0 287 713.275 6.74 6.74 0 187 584.323 7.83 7.83 0 176 813.383 9.62 9.62 0 23 307.191 4.19 4.19 0 46 401.196 6.18 6.18 0 385 315.123 3.8 3.8 0 85 795.468 5.37 5.37 0 128 309.17 5.09 5.09 0 192 441.301 5.2 5.2 0 482 641.242 4.65 4.65 0 128 375.214 5.97 5.97 0 231 473.29 9.23 9.23 0 14 481.293 8.93 8.93 0 22 417.189 6.08 6.08 0 74 656.253 7.0 7.0 0 187 555.293 5.36 5.36 0 287 291.196 4.42 4.42 0 29 curvularin CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3 nan nan nan Macrolides Zearalenones Polyketides 654.333 9.74 9.74 0 81 380.207 4.83 4.83 0 90 289.141 5.35 5.35 0 233 533.382 11.03 11.03 0 106 274.217 7.26 7.26 0 182 585.377 9.13 9.13 0 3 435.109 4.0 4.0 0 38 423.202 3.7 3.7 0 317 380.21 10.24 10.24 0 174 457.172 3.18 3.18 0 67 437.194 6.48 6.48 0 106 819.345 5.3 5.3 0 125 253.071 3.91 3.91 0 84 417.166 3.1 3.1 0 67 523.281 7.8 7.8 0 18 563.322 3.75 3.75 0 46 243.211 7.52 7.52 0 346 278.248 5.19 5.19 0 30 799.403 10.39 10.39 0 23 267.159 3.54 3.54 0 523 493.259 3.91 3.91 0 396 417.202 5.71 5.71 0 18 567.236 7.6 7.6 0 6 565.301 2.96 2.96 0 173 344.316 6.95 6.95 0 285 211.144 2.59 2.59 0 310 Massbank:PR300821 Cyclo(proline-leucine) CC(C)CC1N=C(O)C2CCCN2C1=O 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 nan nan Amino acids and Peptides 558.343 9.28 9.28 0 21 554.348 8.0 8.0 0 88 461.269 5.4 5.4 0 89 310.202 4.26 4.26 0 3 512.338 7.73 7.73 0 88 568.328 9.18 9.18 0 208 278.11 5.06 5.06 0 101 637.307 9.74 9.74 0 81 AC1L1X1Z CollisionEnergy:102040 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1" Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates 545.145 8.03 8.03 0 258 309.133 3.21 3.21 0 316 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ nan nan nan Macrolides Zearalenones Polyketides 338.342 10.15 10.15 0 184 618.364 9.26 9.26 0 4 284.258 5.31 5.31 0 30 319.116 3.82 3.82 0 233 455.28 5.24 5.24 0 98 621.268 6.3 6.3 0 75 323.149 4.58 4.58 0 3 567.281 5.87 5.87 0 385 445.184 3.68 3.68 0 106 306.207 5.14 5.14 0 40 551.241 9.46 9.46 0 107 335.22 5.04 5.04 0 335 357.316 9.07 9.07 0 46 249.148 4.58 4.58 0 3 611.333 5.64 5.64 0 287 535.267 8.71 8.71 0 120 519.259 6.21 6.21 0 385 1071.46 7.12 7.12 0 78 511.194 4.8 4.8 0 13 325.129 4.65 4.65 0 3 713.331 9.99 9.99 0 23 1087.44 7.11 7.11 0 78 581.238 4.75 4.75 0 29 451.283 9.7 9.7 0 181 363.178 6.61 6.61 0 44 993.569 9.46 9.46 0 124 342.301 7.55 7.55 0 60 335.152 7.55 7.55 0 174 513.394 11.87 11.87 0 148 392.171 5.64 5.64 0 125 510.364 8.09 8.09 0 221 513.285 6.53 6.53 0 158 315.193 6.47 6.47 0 181 644.344 7.84 7.84 0 4 543.129 8.16 8.16 0 258 331.189 5.27 5.27 0 60 537.213 7.17 7.17 0 302 492.296 6.44 6.44 0 3 837.37 6.15 6.15 0 159 726.531 12.06 12.06 0 163 427.106 3.04 3.04 0 29 277.071 2.85 2.85 0 144 273.146 3.29 3.29 0 264 373.126 4.81 4.81 0 29 460.27 6.5 6.5 0 106 583.361 8.7 8.7 0 3 250.216 4.85 4.85 0 30 429.337 9.78 9.78 0 68 315.159 1.95 1.95 0 181 329.175 5.89 5.89 0 231 437.194 6.54 6.54 0 335 330.301 6.78 6.78 0 285 1377.83 7.07 7.07 0 360 393.191 5.89 5.89 0 356 295.227 5.05 5.05 0 101 491.301 8.03 8.03 0 98 337.274 7.75 7.75 0 46 441.262 4.18 4.18 0 264 267.086 5.67 5.67 0 3 401.269 3.75 3.75 0 46 235.096 2.84 2.84 0 207 291.123 3.22 3.22 0 29 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ nan nan nan Macrolides Zearalenones Polyketides 313.105 4.27 4.27 0 46 878.157 4.11 4.11 0 7 333.204 4.68 4.68 0 46 317.139 3.75 3.75 0 85 165.055 3.46 3.46 0 84 2-METHOXYCINNAMALDEHYDE COC1=C(C=CC=C1)/C=C/C=O "InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+" nan nan nan Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids 474.359 9.7 9.7 0 14 584.474 9.46 9.46 0 2 344.184 4.9 4.9 0 264 566.563 9.47 9.47 0 175 283.154 2.93 2.93 0 3 507.213 7.33 7.33 0 74 438.379 9.01 9.01 0 2 Falintolol CC(=NOCC(O)CNC(C)(C)C)C1CC1 "InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+" nan nan nan Monoterpenoids Monocyclic monoterpenoids Terpenoids 395.364 6.65 6.65 0 10 Trp-C11:0 CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) nan nan nan Small peptides Dipeptides Amino acids and Peptides|Fatty acids 481.259 3.65 3.65 0 154 369.206 5.39 5.39 0 181 876.382 5.87 5.87 0 47 273.146 3.69 3.69 0 65 519.238 6.97 6.97 0 156 618.437 10.88 10.88 0 95 476.135 4.07 4.07 0 38 536.323 7.33 7.33 0 4 305.102 3.37 3.37 0 81 283.263 10.27 10.27 0 184 Monomyristin CollisionEnergy:205060 CCCCCCCCCCCCCC(=O)OCC(O)CO "InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3" Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids 269.136 2.95 2.95 0 139 836.458 10.22 10.22 0 21 677.416 9.66 9.66 0 119 465.264 2.96 2.96 0 154 413.127 4.04 4.04 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 346.223 3.02 3.02 0 173 818.362 5.08 5.08 0 47 383.259 3.76 3.76 0 46 544.364 9.72 9.72 0 3 895.367 4.6 4.6 0 123 454.294 7.47 7.47 0 475 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 nan nan nan nan nan nan nan nan 251.128 3.53 3.53 0 523 327.217 4.42 4.42 0 46 316.321 6.33 6.33 0 92 Sodium Tetradecyl Sulfate CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters nan nan nan 325.129 2.29 2.29 0 26 411.202 5.9 5.9 0 356 864.453 9.21 9.21 0 67 387.156 3.59 3.59 0 67 343.154 1.96 1.96 0 181 336.181 4.33 4.33 0 3 263.091 2.82 2.82 0 496 567.257 6.1 6.1 0 273 585.268 5.33 5.33 0 273 347.11 2.45 2.45 0 555 343.139 4.62 4.62 0 3 754.49 9.52 9.52 0 4 409.311 9.03 9.03 0 68 521.254 7.11 7.11 0 176 281.138 2.95 2.95 0 3 480.202 6.27 6.27 0 208 583.327 5.96 5.96 0 29 447.177 3.01 3.01 0 67 709.381 5.11 5.11 0 193 639.269 2.98 2.98 0 359 496.422 9.51 9.51 0 2 632.253 5.92 5.92 0 29 312.254 7.0 7.0 0 46 631.205 8.4 8.4 0 31 415.212 3.88 3.88 0 1 314.209 7.28 7.28 0 142 596.276 7.65 7.65 0 18 445.332 11.86 11.86 0 148 931.445 5.82 5.82 0 18 263.091 4.56 4.56 0 3 167.034 3.45 3.45 0 178 193.05 9.42 9.42 0 84 305.136 3.61 3.61 0 233 357.17 5.9 5.9 0 231 287.092 3.06 3.06 0 144 258.279 6.77 6.77 0 35 369.179 5.52 5.52 0 132 223.096 3.36 3.36 0 407 505.255 6.54 6.54 0 125 1309.77 11.41 11.41 0 124 277.217 5.03 5.03 0 101 495.275 6.99 6.99 0 3 509.254 8.38 8.38 0 21 324.29 8.34 8.34 0 30 Spectral Match to Linoleoyl ethanolamide from NIST14 CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9- Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 622.338 7.38 7.38 0 333 293.102 4.06 4.06 0 69 470.29 8.42 8.42 0 88 274.274 5.55 5.55 0 92 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 265.253 10.28 10.28 0 184 oleic acid CollisionEnergy:205060 CCCCCCCCC=CCCCCCCCC(=O)O "InChI=1S/C18H34O2/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,(H,19,20)/b10-9-" Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 375.181 5.88 5.88 0 231 246.149 9.3 9.3 0 141 539.32 7.73 7.73 0 304 954.39 2.98 2.98 0 155 431.182 6.26 6.26 0 74 416.28 8.26 8.26 0 88 511.379 11.5 11.5 0 280 319.116 4.06 4.06 0 142 324.145 3.76 3.76 0 26 647.199 6.39 6.39 0 29 794.448 10.52 10.52 0 3 470.148 3.29 3.29 0 29 410.164 4.42 4.42 0 29 741.4 9.3 9.3 0 21 487.269 5.99 5.99 0 385 441.3 9.14 9.14 0 14 383.116 3.15 3.15 0 29 411.202 4.63 4.63 0 3 351.215 4.18 4.18 0 535 345.095 3.03 3.03 0 555 281.248 7.64 7.64 0 184 linoleic acid CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 262.144 8.38 8.38 0 254 617.26 3.52 3.52 0 316 193.05 4.76 4.76 0 178 424.364 8.49 8.49 0 2 1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection) CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30) nan nan nan Fatty amides Primary amides Fatty acids 410.197 7.2 7.2 0 36 451.104 3.33 3.33 0 29 261.221 6.5 6.5 0 346 482.297 8.98 8.98 0 2 212.128 2.5 2.5 0 175 563.262 4.28 4.28 0 38 815.398 9.09 9.09 0 23 285.11 6.81 6.81 0 535 497.218 3.83 3.83 0 563 433.234 6.53 6.53 0 18 1349.56 7.11 7.11 0 78 553.265 4.87 4.87 0 385 499.27 4.21 4.21 0 63 295.227 4.49 4.49 0 46 Luvangetin COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2 InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3 Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins Coumarins Pyranocoumarins|Simple coumarins Shikimates and Phenylpropanoids 427.285 7.03 7.03 0 153 539.32 7.78 7.78 0 107 347.197 5.53 5.53 0 443 403.15 3.17 3.17 0 67 399.217 6.62 6.62 0 154 560.359 8.49 8.49 0 3 292.227 5.34 5.34 0 46 334.274 5.84 5.84 0 354 485.215 4.83 4.83 0 13 536.286 6.16 6.16 0 385 353.157 3.06 3.06 0 264 497.218 6.41 6.41 0 191 488.213 3.18 3.18 0 316 315.121 4.97 4.97 0 181 615.227 5.91 5.91 0 29 553.244 5.33 5.33 0 156 389.171 2.99 2.99 0 67 246.222 7.25 7.25 0 182 636.322 5.66 5.66 0 16 189.055 4.76 4.76 0 84 470.204 4.02 4.02 0 67 226.18 4.87 4.87 0 184 2-heptylhexanedioic acid CollisionEnergy:205060 CCCCCCCC(CCCC(=O)O)C(=O)O "InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)" Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids 415.212 6.48 6.48 0 106 "1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C "InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-" nan nan nan nan nan nan 411.309 6.45 6.45 0 21 787.356 5.5 5.5 0 47 291.123 3.95 3.95 0 69 317.209 7.71 7.71 0 139 345.095 3.08 3.08 0 129 263.128 4.53 4.53 0 3 328.152 5.55 5.55 0 132 298.274 5.63 5.63 0 30 463.158 4.09 4.09 0 492 373.213 5.09 5.09 0 132 483.272 6.6 6.6 0 333 451.104 3.26 3.26 0 29 469.259 2.97 2.97 0 63 538.396 9.1 9.1 0 221 321.131 3.9 3.9 0 320 379.212 6.25 6.25 0 14 369.279 6.33 6.33 0 46 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C InChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3 nan nan nan Diterpenoids Cassane diterpenoids Terpenoids 742.539 10.13 10.13 0 501 570.458 8.9 8.9 0 2 4-aminobutanoic acid_dodecanoic acid CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids 499.233 3.85 3.85 0 563 306.17 5.54 5.54 0 18 433.186 6.17 6.17 0 385 568.542 8.79 8.79 0 175 320.185 5.86 5.86 0 18 235.169 3.82 3.82 0 99 Curcumenol CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids 474.27 4.66 4.66 0 3 616.421 10.38 10.38 0 95 861.49 10.65 10.65 0 3 267.159 3.41 3.41 0 109 331.152 4.32 4.32 0 324 635.238 3.87 3.87 0 219 588.39 10.37 10.37 0 29 410.306 6.31 6.31 0 46 821.467 10.69 10.69 0 21 481.293 9.12 9.12 0 22 471.275 5.77 5.77 0 176 409.202 9.4 9.4 0 284 362.197 4.69 4.69 0 77 281.138 5.54 5.54 0 30 558.379 8.17 8.17 0 88 685.275 2.99 2.99 0 8 556.364 7.69 7.69 0 88 -0.073 0 0.8408 0 1262 1261 360 -22.054 -22 0.637 0 1262 1267 360 -15.974 -15 0.6956 0 1279 1281 124 -30.011 -30 0.7813 0 1279 1285 124 -39.01 -39 0.8748 0 1279 1288 124 -30.011 -30 0.7618 0 652 741 367 174.033 174 0.7815 0 28 48 300 -45.601 -45 0.7259 0 238 108 134 -1.031 -1 0.7022 0 238 236 134 -262.12 -262 0.8511 0 814 1190 21 -215.189 -215 0.8377 0 814 1169 21 -144.025 -144 0.7973 0 814 1123 21 -202.173 -202 0.8017 0 814 187 21 -68.063 -68 0.8457 0 814 630 21 -67.971 -67 0.7954 0 814 631 21 -13.979 -13 0.8757 0 814 849 21 -29.974 -29 0.8464 0 814 874 21 -107.131 -107 0.8138 0 814 1070 21 -0.034 0 0.8641 0 112 110 345 -126.032 -126 0.7272 0 1053 749 13 -68.063 -68 0.7444 0 1053 877 13 -25.943 -25 0.6917 0 179 114 69 -16.032 -16 0.7225 0 179 235 69 -18.011 -18 0.7234 0 179 245 69 -171.093 -171 0.848 0 1039 1190 21 -124.162 -124 0.9064 0 1039 1169 21 -11.964 -11 0.8967 0 1039 995 21 -166.1 -166 0.8084 0 1039 1186 21 -16.104 -16 0.8924 0 1039 1070 21 -77.048 -77 0.8949 0 1039 849 21 -61.053 -61 0.8137 0 1039 874 21 -251.16 -251 0.8757 0 1039 1225 21 -500.312 -500 0.8457 0 1039 1284 21 -28.029 -28 0.7821 0 104 173 65 -13.979 -13 0.7618 0 104 83 65 -28.105 -28 0.7831 0 113 190 101 -27.995 -27 0.7916 0 113 188 101 -18.01 -18 0.8459 0 287 216 144 -2.015 -2 0.6428 0 99 97 225 -44.08 -44 0.5858 0 735 850 396 -18.011 -18 0.7726 0 299 222 144 -1.003 -1 0.8041 0 299 304 144 -11.964 -11 0.7659 0 366 307 505 -29.975 -29 0.9268 0 378 242 56 -28.032 -28 0.8259 0 213 130 19 -2.015 -2 0.8274 0 598 600 154 -84.057 -84 0.7724 0 598 817 154 -26.016 -26 0.8227 0 1086 1037 32 -68.063 -68 0.7258 0 1009 853 191 -17.027 -17 0.8096 0 675 626 195 -15.995 -15 0.7459 0 714 672 153 -17.927 -17 0.7187 0 128 92 64 -14.016 -14 0.7805 0 324 264 30 -2.016 -2 0.8751 0 324 316 30 -28.032 -28 0.9381 0 324 212 30 -27.959 -27 0.7121 0 356 476 9 -68.063 -68 0.7484 0 935 785 13 -0.97 0 0.8083 0 935 936 13 -0.032 0 0.905 0 935 932 13 -283.288 -283 0.8433 0 1171 639 106 -259.195 -259 0.8148 0 261 991 3 -30.047 -30 0.8114 0 261 158 3 -47.985 -47 0.8124 0 261 116 3 -15.995 -15 0.8915 0 261 204 3 -525.346 -525 0.8137 0 261 1226 3 -178.266 -178 0.7243 0 1106 700 106 -200.248 -200 0.7651 0 1106 639 106 -170.276 -170 0.7035 0 1106 720 106 46.111 46 0.6057 0 1250 752 41 -15.994 -15 0.846 0 115 87 3 -18.011 -18 0.8326 0 115 160 3 -2.016 -2 0.7607 0 166 171 264 -18.011 -18 0.6911 0 229 302 26 -1.111 -1 0.6639 0 1134 1137 16 -179.876 -179 0.6052 0 1134 755 16 -12.036 -12 0.7815 0 295 252 30 -10.02 -10 0.8429 0 295 259 30 -30.047 -30 0.8148 0 295 184 30 -54.047 -54 0.9764 0 295 126 30 -27.028 -27 0.7999 0 295 197 30 -81.059 -81 0.8884 0 1174 1202 47 -41.028 -41 0.8714 0 1174 1192 47 -112.065 -112 0.8511 0 1174 1220 47 -18.01 -18 0.9564 0 1174 1166 47 -15.994 -15 0.7761 0 1174 1168 47 -170.085 -170 0.7861 0 1174 1254 47 -15.995 -15 0.8074 0 393 316 30 -0.217 0 0.8432 0 1287 1286 124 -230.021 -230 0.7818 0 1287 1291 124 -14.197 -14 0.7095 0 1287 1282 124 -107.026 -107 0.6694 0 123 514 60 -0.073 0 0.8187 0 174 170 65 -0.039 0 0.7619 0 174 173 65 -44.026 -44 0.9085 0 781 657 2 -13.907 -13 0.866 0 781 822 2 -14.016 -14 0.8889 0 781 823 2 -15.019 -15 0.7643 0 781 829 2 -28.032 -28 0.8569 0 781 856 2 -44.026 -44 0.8816 0 781 884 2 -72.057 -72 0.8112 0 781 946 2 -88.052 -88 0.9117 0 781 993 2 -132.079 -132 0.8056 0 781 1092 2 -146.095 -146 0.8139 0 781 1102 2 -282.146 -282 0.8094 0 1234 991 3 -44.026 -44 0.8946 0 1234 1205 3 -507.322 -507 0.7986 0 1234 413 3 -278.115 -278 0.8395 0 1234 1001 3 -84.057 -84 0.7942 0 1234 1193 3 -28.031 -28 0.8757 0 1234 1215 3 -15.995 -15 0.8603 0 1234 1226 3 -15.995 -15 0.9676 0 1234 1244 3 -23.016 -23 0.8083 0 1234 1248 3 -35.97 -35 0.9052 0 1234 1252 3 -134.11 -134 0.8235 0 187 630 21 -26.016 -26 0.8168 0 394 269 30 -2.016 -2 0.8622 0 394 386 30 -4.031 -4 0.9343 0 1125 1131 4 -9.948 -9 0.9409 0 1125 1117 4 -22.042 -22 0.9116 0 1125 1146 4 -13.979 -13 0.8785 0 1125 1109 4 -94.005 -94 0.9631 0 1125 929 4 -14.016 -14 0.9331 0 1125 1144 4 -78.011 -78 0.9527 0 1125 974 4 -27.958 -27 0.8891 0 1125 1093 4 -11.964 -11 0.9069 0 1125 1113 4 -124.162 -124 0.9568 0 1125 1194 4 -427.175 -427 0.8496 0 1212 548 18 -331.106 -331 0.8685 0 1212 795 18 -330.122 -330 0.8315 0 1212 796 18 -314.09 -314 0.8943 0 1212 840 18 -14.016 -14 0.8497 0 1212 1203 18 -99.068 -99 0.8434 0 1212 1260 18 -128.058 -128 0.8066 0 1212 1266 18 -118.042 -118 0.679 0 544 847 171 -204.136 -204 0.6354 0 1147 737 155 -300.156 -300 0.888 0 1147 1270 155 -34.005 -34 0.8096 0 1230 1210 23 -102.068 -102 0.7629 0 1230 1184 23 -34.006 -34 0.7263 0 1230 1209 23 -18.011 -18 0.8044 0 1230 1218 23 -2.016 -2 0.7509 0 1230 1229 23 -118.139 -118 0.7792 0 579 171 264 -92.102 -92 0.7023 0 579 268 264 -52.126 -52 0.731 0 579 449 264 -49.977 -49 0.7698 0 579 707 264 -2.016 -2 0.8865 0 1034 1021 29 -14.963 -14 0.8231 0 1034 1062 29 -34.856 -34 0.818 0 1034 1095 29 -15.995 -15 0.7132 0 1003 957 466 -2.016 -2 0.872 0 1003 1007 466 -63.032 -63 0.6417 0 135 375 355 -220.219 -220 0.8044 0 527 1069 3 -2.016 -2 0.8028 0 527 522 3 -53.987 -53 0.7034 0 784 639 106 -0.034 0 0.8358 0 170 173 65 -15.994 -15 0.9034 0 741 774 367 -37.006 -37 0.83 0 185 328 46 -36.022 -36 0.8521 0 185 323 46 -18.995 -18 0.8023 0 185 256 46 -3.0 -3 0.822 0 185 196 46 -16.98 -16 0.8118 0 185 251 46 -63.069 -63 0.6327 0 1058 895 280 -36.875 -36 0.6694 0 159 81 35 -68.061 -68 0.6877 0 721 886 158 -26.016 -26 0.8042 0 98 49 18 -83.074 -83 0.8175 0 98 364 18 -83.109 -83 0.8177 0 98 365 18 -124.05 -124 0.8187 0 898 595 3 -1.007 -1 0.6228 0 1130 1133 7 -290.115 -290 0.7204 0 1130 1265 7 -82.042 -82 0.8423 0 630 849 21 -0.092 0 0.8547 0 630 631 21 263.092 263 0.5103 0 637 1013 54 -33.058 -33 0.5936 0 637 682 54 -98.073 -98 0.7693 0 1153 1016 75 -42.01 -42 0.7848 0 1153 1118 75 -39.995 -39 0.7432 0 1153 1121 75 -18.011 -18 0.7926 0 401 469 173 -26.088 -26 0.6333 0 20 43 27 -2.016 -2 0.8878 0 20 16 27 -68.063 -68 0.7305 0 1184 1210 23 -68.062 -68 0.7879 0 1184 1209 23 -84.057 -84 0.8274 0 1184 1218 23 -41.026 -41 0.9002 0 677 788 29 -186.105 -186 0.8869 0 677 1104 29 -25.032 -25 0.9125 0 677 750 29 -16.979 -16 0.9132 0 677 633 29 -105.973 -105 0.8828 0 677 382 29 -46.006 -46 0.8997 0 677 559 29 -24.054 -24 0.9413 0 677 746 29 -135.268 -135 0.9422 0 677 1015 29 -159.268 -159 0.924 0 677 1076 29 -161.284 -161 0.9057 0 677 1078 29 -0.036 0 0.8789 0 1079 1078 29 -230.131 -230 0.7784 0 903 242 56 -2.016 -2 0.8271 0 1017 1029 6 -1.995 -1 0.832 0 1017 1025 6 -45.058 -45 0.8446 0 759 868 68 -63.98 -63 0.7298 0 759 596 68 -27.048 -27 0.848 0 759 832 68 -44.025 -44 0.829 0 946 856 2 -14.015 -14 0.8925 0 946 912 2 -28.031 -28 0.8643 0 946 884 2 -30.011 -30 0.7352 0 946 1040 2 -60.022 -60 0.829 0 946 1092 2 -88.052 -88 0.8993 0 946 745 2 -15.995 -15 0.7428 0 946 993 2 -74.038 -74 0.8173 0 946 1102 2 -44.027 -44 0.913 0 946 1067 2 -110.089 -110 0.8442 0 726 991 3 -28.031 -28 0.8107 0 726 800 3 -428.205 -428 0.8217 0 726 1252 3 -103.1 -103 0.824 0 726 460 3 -30.062 -30 0.7825 0 726 808 3 -163.085 -163 0.8002 0 726 210 3 -114.12 -114 0.8184 0 726 1001 3 -142.115 -142 0.8269 0 726 1075 3 -376.24 -376 0.8443 0 726 1226 3 -18.084 -18 0.7296 0 747 793 176 -68.063 -68 0.7845 0 747 899 176 -96.069 -96 0.8803 0 548 795 18 -97.053 -97 0.9217 0 548 796 18 -113.085 -113 0.8995 0 548 840 18 -68.062 -68 0.5684 0 586 764 89 -2.015 -2 0.7474 0 362 377 164 -68.063 -68 0.8684 0 808 956 3 -1.003 -1 0.8127 0 188 192 101 -0.11 0 0.9693 0 188 190 101 -18.12 -18 0.7998 0 188 257 101 -427.175 -427 0.8078 0 1204 524 358 -18.101 -18 0.7567 0 1238 1247 257 -20.026 -20 0.7994 0 251 328 46 -19.042 -19 0.8642 0 251 323 46 -2.015 -2 0.8068 0 251 256 46 -18.01 -18 0.9004 0 251 320 46 -19.893 -19 0.8635 0 251 325 46 -15.996 -15 0.8586 0 251 191 46 -13.98 -13 0.8013 0 251 196 46 -0.084 0 0.7313 0 89 92 64 -74.963 -74 0.7171 0 397 124 276 -12.036 -12 0.7759 0 222 186 144 -2.015 -2 0.8296 0 222 216 144 -10.043 -10 0.9343 0 1290 1289 526 -300.158 -300 0.7925 0 566 1164 8 -28.031 -28 0.9241 0 454 329 113 -59.985 -59 0.8547 0 454 607 113 -4.104 -4 0.7672 0 350 326 60 -13.98 -13 0.7046 0 350 418 60 -18.01 -18 0.7812 0 674 621 68 -18.011 -18 0.7503 0 292 220 144 -2.015 -2 0.7671 0 292 304 144 -300.157 -300 0.7998 0 381 1122 320 -2.016 -2 0.7226 0 381 371 320 -12.073 -12 0.8259 0 381 437 320 -27.013 -27 0.7524 0 381 493 320 -58.006 -58 0.7578 0 35 127 84 -30.01 -30 0.7521 0 35 2 84 -2.015 -2 0.9838 0 35 31 84 -18.011 -18 0.6477 0 451 376 87 -266.151 -266 0.9567 0 1226 991 3 -28.031 -28 0.9123 0 1226 1205 3 -555.393 -555 0.8206 0 1226 158 3 -51.965 -51 0.9494 0 1226 1252 3 -539.325 -539 0.9073 0 1226 210 3 -262.12 -262 0.9299 0 1226 1001 3 -234.125 -234 0.8205 0 1226 1075 3 -36.022 -36 0.5827 0 880 962 177 -1.99 -1 0.8657 0 92 86 64 -0.098 0 0.9337 0 92 88 64 -0.011 0 0.7689 0 92 91 64 -150.198 -150 0.7519 0 1048 1182 106 -45.057 -45 0.917 0 1048 917 106 -161.12 -161 0.861 0 1048 639 106 -116.062 -116 0.8413 0 1048 761 106 -4.031 -4 0.6477 0 775 767 492 -413.158 -413 0.8319 0 1260 840 18 -28.99 -28 0.8051 0 1260 1266 18 -17.027 -17 0.9834 0 681 635 29 -30.011 -30 0.8432 0 681 602 29 -1.946 -1 0.8311 0 681 685 29 -2.448 -2 0.8405 0 681 689 29 -46.108 -46 0.6427 0 1265 1255 7 -18.101 -18 0.9473 0 1256 1247 257 -10.968 -10 0.6892 0 109 97 225 -186.079 -186 0.8623 0 1269 1195 159 -23.036 -23 0.7076 0 1288 1281 124 -1.892 -1 0.9914 0 86 88 64 -1.979 -1 0.795 0 86 91 64 -10.039 -10 0.8316 0 653 635 29 -132.043 -132 0.908 0 653 233 29 -131.97 -131 0.8843 0 653 237 29 -100.017 -100 0.8579 0 653 382 29 -58.06 -58 0.8333 0 653 526 29 -40.05 -40 0.8394 0 653 559 29 -13.002 -13 0.8429 0 653 623 29 -11.023 -11 0.941 0 653 633 29 -30.01 -30 0.8582 0 653 746 29 -27.047 -27 0.7085 0 502 387 26 -45.024 -45 0.7887 0 502 302 26 -28.031 -28 0.8705 0 502 384 26 -72.995 -72 0.8301 0 1005 840 18 -102.068 -102 0.7653 0 866 600 154 -428.098 -428 0.8284 0 661 1241 159 -24.0 -24 0.7305 0 1081 1110 95 -26.016 -26 0.8186 0 1081 1114 95 -1.004 -1 0.7861 0 207 202 3 -0.875 0 0.8093 0 207 206 3 -121.02 -121 0.8909 0 633 233 29 -120.947 -120 0.8679 0 633 237 29 -88.994 -88 0.8666 0 633 382 29 -47.037 -47 0.8619 0 633 526 29 -29.027 -29 0.863 0 633 559 29 -1.979 -1 0.8576 0 633 623 29 -41.033 -41 0.8669 0 633 746 29 -15.994 -15 0.7468 0 1210 1218 23 -73.983 -73 0.8468 0 526 233 29 -73.91 -73 0.8418 0 526 237 29 -18.011 -18 0.6777 0 915 962 177 -15.995 -15 0.8357 0 100 71 407 -29.974 -29 0.7938 0 284 176 182 -314.09 -314 0.8053 0 1203 803 18 -132.079 -132 0.7575 0 1102 823 2 -118.063 -118 0.7031 0 1102 856 2 -88.053 -88 0.8035 0 1102 912 2 -102.069 -102 0.7845 0 1102 884 2 -44.027 -44 0.8411 0 1102 1040 2 -14.016 -14 0.8114 0 1102 1092 2 -58.043 -58 0.7813 0 1102 993 2 -30.011 -30 0.7748 0 1102 1067 2 -243.077 -243 0.8454 0 971 1205 3 -310.119 -310 0.8865 0 971 1248 3 -34.006 -34 0.7999 0 971 1069 3 -220.219 -220 0.7993 0 971 413 3 -28.031 -28 0.8712 0 803 729 18 -42.047 -42 0.8447 0 803 694 18 -14.016 -14 0.8998 0 803 840 18 -142.943 -142 0.5462 0 614 144 254 -32.133 -32 0.7383 0 438 280 289 -171.094 -171 0.8602 0 72 595 3 -9.026 -9 0.8222 0 72 87 3 -39.0 -39 0.8028 0 72 148 3 -43.031 -43 0.7942 0 72 160 3 -316.096 -316 0.8132 0 72 944 3 -137.001 -137 0.702 0 742 330 142 -0.021 0 0.8629 0 1029 1025 6 -68.063 -68 0.7408 0 900 749 13 -19.952 -19 0.6232 0 319 411 114 -300.158 -300 0.9089 0 790 1116 359 -300.158 -300 0.7494 0 790 361 359 -84.058 -84 0.7559 0 980 785 13 -152.116 -152 0.8464 0 1095 740 29 -230.094 -230 0.896 0 1095 540 29 -9.874 -9 0.8352 0 1095 1083 29 -154.132 -154 0.8811 0 1095 733 29 -152.116 -152 0.9161 0 1095 739 29 -43.989 -43 0.931 0 1095 997 29 -15.995 -15 0.6855 0 797 838 98 -18.01 -18 0.7157 0 797 754 98 -18.011 -18 0.77 0 797 844 98 -4.104 -4 0.6779 0 410 434 335 -15.994 -15 0.7875 0 87 116 3 -29.974 -29 0.8476 0 87 148 3 -34.005 -34 0.8071 0 87 160 3 -91.975 -91 0.7868 0 87 388 3 -31.881 -31 0.7151 0 564 640 1 -27.995 -27 0.8118 0 55 23 84 -44.027 -44 0.9379 0 823 704 2 -0.109 0 0.9617 0 823 822 2 -1.003 -1 0.771 0 823 829 2 -14.016 -14 0.9047 0 823 856 2 -44.026 -44 0.9502 0 823 912 2 -88.052 -88 0.945 0 823 1040 2 -28.032 -28 0.82 0 484 365 18 -28.067 -28 0.8841 0 484 364 18 -166.088 -166 0.8242 0 977 571 67 -164.073 -164 0.8114 0 977 575 67 -150.094 -150 0.8286 0 977 609 67 -96.072 -96 0.8538 0 977 756 67 -311.209 -311 0.8129 0 977 1251 67 -13.979 -13 0.7386 0 1216 1207 23 -2.016 -2 0.853 0 1216 1217 23 -338.403 -338 0.5799 0 80 1035 175 -18.011 -18 0.7308 0 80 52 175 -36.021 -36 0.8704 0 1224 1245 3 -478.257 -478 0.8002 0 1224 460 3 -410.194 -410 0.8259 0 1224 629 3 -347.126 -347 0.8258 0 1224 800 3 -33.948 -33 0.7787 0 498 567 197 -23.11 -23 0.7822 0 337 447 184 -32.026 -32 0.8294 0 1075 991 3 -27.995 -27 0.7823 0 1075 1001 3 -0.984 0 0.8821 0 796 795 18 -458.18 -458 0.8099 0 796 1266 18 -16.032 -16 0.9164 0 796 840 18 -108.127 -108 0.8879 0 997 740 29 -34.115 -34 0.8776 0 997 1083 29 -110.143 -110 0.9248 0 997 733 29 -108.127 -108 0.9341 0 997 739 29 -290.114 -290 0.6884 0 1091 752 41 -25.032 -25 0.8033 0 262 379 344 -14.016 -14 0.737 0 678 715 14 -2.016 -2 0.7898 0 415 427 46 -0.129 0 0.9534 0 206 202 3 -1.887 -1 0.8128 0 206 210 3 -24.995 -24 0.817 0 753 815 208 -68.063 -68 0.7579 0 753 904 208 -113.121 -113 0.8132 0 753 1033 208 -19.014 -19 0.9155 0 304 223 144 -13.98 -13 0.8529 0 338 275 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860 818 22 -11.963 -11 0.7948 0 613 642 88 -16.917 -16 0.8457 0 322 257 101 -14.858 -14 0.8275 0 698 740 29 -14.858 -14 0.8665 0 698 739 29 -4.99 -4 0.7048 0 392 407 156 -194.021 -194 0.7739 0 392 896 156 -40.032 -40 0.8087 0 250 427 46 -47.984 -47 0.7406 0 665 798 14 -15.994 -15 0.7604 0 665 708 14 -17.016 -17 0.9227 0 795 840 18 -18.011 -18 0.808 0 531 492 46 -2.015 -2 0.861 0 531 534 46 -34.005 -34 0.8164 0 531 605 46 -6.899 -6 0.8419 0 266 243 46 -38.148 -38 0.7823 0 266 446 46 -0.983 0 0.7545 0 590 585 318 -220.111 -220 0.8497 0 986 430 354 -15.995 -15 0.8738 0 252 193 30 -44.027 -44 0.8018 0 252 118 30 -48.022 -48 0.8304 0 926 833 63 -36.021 -36 0.8085 0 926 863 63 -18.011 -18 0.6876 0 926 893 63 -18.011 -18 0.8862 0 240 313 3 -43.99 -43 0.8544 0 240 441 3 -126.032 -126 0.6824 0 234 643 150 -170.058 -170 0.6181 0 234 762 150 -18.011 -18 0.7842 0 201 145 496 -28.216 -28 0.7848 0 455 325 46 -15.995 -15 0.7932 0 455 510 46 -78.125 -78 0.6943 0 471 660 160 -248.141 -248 0.9299 0 849 1190 21 -65.084 -65 0.9364 0 849 995 21 -15.995 -15 0.8576 0 849 874 21 -4.993 -4 0.9129 0 1186 1190 21 -178.064 -178 0.887 0 1186 995 21 -68.062 -68 0.9046 0 1186 1213 21 -45.001 -45 0.7058 0 268 463 264 -44.027 -44 0.9069 0 745 856 2 -148.074 -148 0.6693 0 745 1092 2 -28.031 -28 0.9435 0 745 657 2 -14.016 -14 0.9846 0 745 704 2 -132.079 -132 0.9156 0 745 1067 2 -47.998 -47 0.8003 0 413 210 3 -82.004 -82 0.825 0 413 116 3 -44.026 -44 0.8316 0 643 762 150 -28.99 -28 0.765 0 58 106 141 -99.069 -99 0.8621 0 1166 1202 47 -130.075 -130 0.8237 0 1166 1220 47 -188.095 -188 0.75 0 1166 1254 47 -2.015 -2 0.7735 0 919 924 120 -30.011 -30 0.7187 0 1092 1040 2 -176.105 -176 0.6847 0 1092 657 2 -162.09 -162 0.68 0 1092 704 2 -15.995 -15 0.7347 0 1092 1067 2 -131.212 -131 0.8128 0 459 800 3 -0.081 0 0.8059 0 459 460 3 -68.144 -68 0.7821 0 459 629 3 -442.148 -442 0.8227 0 840 1266 18 -73.947 -73 0.8324 0 1138 1008 38 -273.174 -273 0.8994 0 991 210 3 -4.031 -4 0.8963 0 991 1001 3 -238.12 -238 0.8752 0 991 1205 3 -318.116 -318 0.8985 0 991 1252 3 -79.996 -79 0.9487 0 1252 1205 3 -382.148 -382 0.7895 0 1252 845 3 -591.29 -591 0.843 0 1252 210 3 -314.085 -314 0.9653 0 1252 1001 3 -66.047 -66 0.85 0 1093 929 4 -41.974 -41 0.8176 0 1093 1144 4 -15.994 -15 0.9206 0 1093 1113 4 -152.12 -152 0.8735 0 1093 1194 4 -45.058 -45 0.9186 0 904 1033 208 -206.203 -206 0.7958 0 1038 523 44 -444.284 -444 0.8591 0 1267 1292 360 -63.069 -63 0.9009 0 1213 1190 21 -246.126 -246 0.89 0 1213 995 21 -31.989 -31 0.8178 0 1213 1231 21 -28.031 -28 0.6684 0 1163 1148 81 -377.262 -377 0.5078 0 1163 288 81 -45.057 -45 0.6885 0 1163 1139 81 -2.016 -2 0.6682 0 444 432 174 -43.042 -43 0.6243 0 444 556 174 -13.979 -13 0.7742 0 673 708 14 -45.969 -45 0.832 0 673 798 14 -15.994 -15 0.6179 0 1061 1030 385 -16.979 -16 0.8481 0 1021 1062 29 -28.032 -28 0.6908 0 782 858 191 -18.01 -18 0.6779 0 833 787 63 -12.001 -12 0.777 0 833 863 63 -83.985 -83 0.7706 0 1285 1273 124 -11.964 -11 0.7663 0 253 294 40 -23.999 -23 0.7831 0 811 751 475 -0.035 0 0.8384 0 364 365 18 -164.084 -164 0.684 0 348 820 22 -14.016 -14 0.7363 0 562 533 181 -68.063 -68 0.714 0 562 334 181 -42.011 -42 0.8243 0 478 289 233 -58.006 -58 0.7356 0 478 230 233 -18.01 -18 0.7509 0 893 863 63 -21.982 -21 0.784 0 1129 1100 287 -57.022 -57 0.8352 0 1176 1150 187 -113.048 -113 0.6802 0 1065 793 176 -63.069 -63 0.7646 0 1065 899 176 -2.015 -2 0.722 0 1217 1218 23 -31.99 -31 0.5997 0 604 693 385 -0.033 0 0.8337 0 546 545 231 -18.044 -18 0.7111 0 546 509 231 -31.99 -31 0.7846 0 798 708 14 0.0 0 0.7166 0 818 820 22 -13.993 -13 0.8863 0 646 684 74 -0.073 0 0.9879 0 237 233 29 -17.026 -17 0.9381 0 1148 1139 81 -15.995 -15 0.7863 0 230 289 233 -29.975 -29 0.7441 0 230 354 233 -96.188 -96 0.7019 0 921 700 106 -27.995 -27 0.8813 0 176 107 182 -2.016 -2 0.8059 0 1069 1063 3 -70.016 -70 0.8127 0 756 571 67 -314.09 -314 0.7196 0 1221 869 125 -427.174 -427 0.7313 0 1221 580 125 -30.01 -30 0.9313 0 644 571 67 -27.995 -27 0.9184 0 644 575 67 -14.016 -14 0.9369 0 644 609 67 -30.011 -30 0.8987 0 644 728 67 -53.038 -53 0.8164 0 644 789 67 -72.995 -72 0.8647 0 905 1087 18 -162.053 -162 0.8508 0 1010 605 46 -18.01 -18 0.8646 0 102 142 346 -28.032 -28 0.9349 0 193 118 30 -20.026 -20 0.79 0 193 264 30 -15.995 -15 0.8157 0 1209 1218 23 -16.031 -16 0.9574 0 162 120 523 -97.017 -97 0.8186 0 648 365 18 -16.032 -16 0.8483 0 648 694 18 -219.078 -219 0.7323 0 1020 469 173 -14.015 -14 0.7244 0 464 408 285 -183.057 -183 0.9326 0 995 1190 21 -2.016 -2 0.8719 0 985 992 88 -42.01 -42 0.8055 0 985 883 88 -44.026 -44 0.8337 0 883 992 88 -42.048 -42 0.7842 0 883 791 88 -88.126 -88 0.6979 0 1033 815 208 -0.893 0 0.8229 0 192 190 101 -2.016 -2 0.8405 0 958 952 258 -179.08 -179 0.7936 0 310 835 316 -55.079 -55 0.8705 0 447 211 184 -82.041 -82 0.8667 0 1113 929 4 -25.98 -25 0.8412 0 1113 1144 4 -136.126 -136 0.9252 0 1113 1194 4 -80.012 -80 0.6123 0 1030 834 385 -14.016 -14 0.9143 0 1030 979 385 -11.921 -11 0.7487 0 965 942 107 -101.974 -101 0.6508 0 434 701 335 -17.938 -17 0.7924 0 116 158 3 -86.073 -86 0.9149 0 897 693 385 -17.027 -17 0.9208 0 897 928 385 -15.978 -15 0.5984 0 927 955 78 -62.001 -62 0.8262 0 388 148 3 -262.12 -262 0.6675 0 955 1159 78 -198.122 -198 0.837 0 1055 559 29 -2.089 -2 0.822 0 1055 1062 29 -7.152 -7 0.8665 0 1055 1076 29 -108.129 -108 0.7238 0 744 461 181 -68.062 -68 0.8237 0 887 723 148 -113.084 -113 0.7699 0 580 869 125 -28.032 -28 0.889 0 875 937 221 -0.034 0 0.9225 0 335 334 181 -108.021 -108 0.9483 0 1144 929 4 -110.146 -110 0.9205 0 1144 1194 4 -302.152 -302 0.835 0 845 1205 3 -68.063 -68 0.8521 0 845 1001 3 -43.99 -43 0.8773 0 669 559 29 -45.058 -45 0.8436 0 761 639 106 -0.038 0 0.7793 0 334 332 181 -27.995 -27 0.7341 0 334 461 181 -27.995 -27 0.7448 0 406 509 231 -18.011 -18 0.7782 0 583 628 356 -18.01 -18 0.7908 0 257 190 101 -88.105 -88 0.7166 0 707 503 264 -16.068 -16 0.8109 0 158 210 3 -31.99 -31 0.8381 0 605 534 46 -0.851 0 0.8348 0 325 323 46 -24.0 -24 0.8287 0 2 23 84 -27.995 -27 0.8209 0 2 31 84 -88.052 -88 0.8623 0 1067 856 2 -14.016 -14 0.9055 0 1067 1040 2 -160.11 -160 0.5997 0 1067 657 2 -511.294 -511 0.831 0 210 1205 3 -277.205 -277 0.835 0 210 1001 3 -76.031 -76 0.7456 0 872 684 74 -132.079 -132 0.9272 0 704 1040 2 -14.015 -14 0.9437 0 704 657 2 -43.918 -43 0.9057 0 704 822 2 -89.026 -89 0.776 0 1254 1202 47 -58.02 -58 0.7602 0 1254 1220 47 -218.167 -218 0.9586 0 929 1194 4 -57.083 -57 0.8886 0 211 74 184 -18.01 -18 0.8103 0 211 157 184 -66.047 -66 0.811 0 770 600 154 -30.011 -30 0.9009 0 635 559 29 -31.006 -31 0.8904 0 1220 1202 47 -13.98 -13 0.7842 0 563 534 46 -70.094 -70 0.7866 0 956 800 3 -42.047 -42 0.8318 0 339 177 92 -15.994 -15 0.9518 0 571 609 67 -83.048 -83 0.8326 0 571 789 67 -2.015 -2 0.918 0 571 575 67 -60.021 -60 0.8592 0 571 728 67 -28.033 -28 0.7326 0 461 332 181 -18.011 -18 0.7948 0 1028 1068 273 -2.015 -2 0.6832 0 472 466 555 -131.131 -131 0.8087 0 460 800 3 -68.063 -68 0.8967 0 460 629 3 -49.979 -49 0.6621 0 899 793 176 -44.027 -44 0.8459 0 728 609 67 -14.125 -14 0.8789 0 856 822 2 -162.105 -162 0.8377 0 1128 788 29 -43.863 -43 0.901 0 1128 1076 29 -17.026 -17 0.9802 0 1128 1104 29 -17.027 -17 0.7922 0 323 256 46 -4.907 -4 0.7053 0 330 355 142 -0.037 0 0.7825 0 146 148 3 -26.016 -26 0.8842 0 4 30 178 -18.011 -18 0.8047 0 509 545 231 -41.027 -41 0.816 0 532 400 132 -139.066 -139 0.6216 0 1120 827 333 -1.979 -1 0.77 0 245 235 69 -15.995 -15 0.9368 0 157 205 184 -142.099 -142 0.8792 0 642 996 88 -177.051 -177 0.9231 0 1145 788 29 -58.809 -58 0.8671 0 1145 1076 29 -234.089 -234 0.9451 0 1205 1001 3 -67.042 -67 0.8117 0 1205 1248 3 -87.032 -87 0.8388 0 788 559 29 -118.242 -118 0.9052 0 788 1076 29 -205.063 -205 0.8581 0 623 1104 29 -54.083 -54 0.6196 0 834 693 385 -63.068 -63 0.7949 0 629 800 3 -66.105 -66 0.6373 0 495 214 535 -129.047 -129 0.9338 0 1111 835 316 0.0 0 0.8996 0 739 740 29 -88.161 -88 0.8874 0 822 1040 2 -2.015 -2 0.8073 0 857 862 563 -13.979 -13 0.89 0 609 575 67 -67.054 -67 0.8399 0 609 789 67 -103.1 -103 0.8794 0 928 693 385 -26.837 -26 0.8827 0 1104 1076 29 -45.061 -45 0.7834 0 400 541 132 -41.027 -41 0.7863 0 534 625 46 -2.015 -2 0.8541 0 996 992 88 nf_output/networking/network_singletons.graphml0000644000000000000000000224743714616265146021336 0ustar rootroot 911.491 7.06 7.06 0 360 1047.54 9.27 9.27 0 124 421.184 4.92 4.92 0 367 385.093 3.05 3.05 0 300 292.154 4.89 4.89 0 134 479.28 4.59 4.59 0 21 247.167 10.1 10.1 0 345 579.257 6.68 6.68 0 13 275.091 5.07 5.07 0 69 570.307 9.12 9.12 0 21 245.117 3.48 3.48 0 65 249.112 5.07 5.07 0 101 305.102 3.08 3.08 0 144 238.107 3.11 3.11 0 225 449.179 4.98 4.98 0 396 307.118 3.6 3.6 0 144 320.186 4.95 4.95 0 505 322.202 4.89 4.89 0 56 284.295 10.24 10.24 0 19 397.202 3.65 3.65 0 154 595.361 10.87 10.87 0 32 563.265 6.31 6.31 0 191 428.138 3.97 3.97 0 195 443.28 5.02 5.02 0 153 253.071 2.86 2.86 0 64 312.29 6.04 6.04 0 30 319.152 3.68 3.68 0 9 537.283 8.49 8.49 0 13 698.5 12.19 12.19 0 106 297.133 3.05 3.05 0 3 615.46 7.51 7.51 0 106 863.192 4.13 4.13 0 41 249.148 3.4 3.4 0 3 271.13 4.95 4.95 0 264 289.141 3.25 3.25 0 26 635.211 3.76 3.76 0 16 306.279 6.34 6.34 0 30 706.297 5.16 5.16 0 47 246.553 4.12 4.12 0 134 326.269 4.08 4.08 0 30 1079.75 11.5 11.5 0 124 252.121 2.56 2.56 0 60 273.185 4.42 4.42 0 65 468.39 8.45 8.45 0 2 Panaxatriol CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 "InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1" Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Dammarane and Protostane triterpenoids Terpenoids 838.474 9.09 9.09 0 3 277.107 3.83 3.83 0 21 326.306 9.02 9.02 0 30 Spectral Match to N-Oleoylethanolamine from NIST14 CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 630.328 9.22 9.22 0 4 803.387 5.86 5.86 0 18 375.142 3.76 3.76 0 171 654.234 2.99 2.99 0 155 833.409 8.73 8.73 0 23 391.285 11.1 11.1 0 264 Spectral Match to Dioctyl phthalate from NIST14 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids 568.364 8.3 8.3 0 29 623.305 2.94 2.94 0 21 560.395 9.93 9.93 0 466 259.097 3.38 3.38 0 355 365.158 3.67 3.67 0 3 469.199 7.37 7.37 0 106 273.112 3.43 3.43 0 65 451.195 4.57 4.57 0 367 276.232 7.84 7.84 0 46 Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates|Octadecanoids Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids Fatty acids 582.307 8.58 8.58 0 280 267.123 3.58 3.58 0 35 445.224 6.55 6.55 0 158 237.076 3.31 3.31 0 18 519.272 10.41 10.41 0 3 634.15 4.84 4.84 0 7 411.217 4.59 4.59 0 21 827.443 3.03 3.03 0 54 663.278 7.18 7.18 0 75 328.212 3.66 3.66 0 173 181.086 1.92 1.92 0 27 731.341 8.75 8.75 0 23 429.122 3.26 3.26 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 590.442 10.9 10.9 0 29 522.358 10.09 10.09 0 56 411.111 3.99 3.99 0 195 565.241 7.45 7.45 0 6 459.311 8.94 8.94 0 68 540.447 9.49 9.49 0 2 446.239 4.58 4.58 0 3 453.191 5.0 5.0 0 176 376.212 7.29 7.29 0 18 393.207 5.4 5.4 0 89 320.15 6.48 6.48 0 164 476.301 7.31 7.31 0 3 277.107 5.05 5.05 0 101 791.351 5.24 5.24 0 358 843.196 4.37 4.37 0 257 293.212 4.15 4.15 0 46 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0 , ?.0?,?]hexadecan-5-ol CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3 InChI=1S/C19H32O2/c1-17-7-3-8-18(2,21)15(17)6-9-19-10-13(4-5-16(17)19)14(11-19)12-20/h13-16,20-21H,3-12H2,1-2H3 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Norkaurane diterpenoids Terpenoids 235.06 2.35 2.35 0 64 327.084 3.4 3.4 0 276 289.107 3.57 3.57 0 144 1115.56 6.94 6.94 0 526 385.117 3.02 3.02 0 8 341.305 10.32 10.32 0 113 317.209 6.97 6.97 0 60 427.321 8.34 8.34 0 68 306.106 3.07 3.07 0 144 323.147 2.94 2.94 0 320 195.065 2.79 2.79 0 84 340.176 3.41 3.41 0 87 822.479 10.39 10.39 0 3 511.269 4.22 4.22 0 177 1105.51 6.96 6.96 0 526 235.144 1.05 1.05 0 64 576.332 9.64 9.64 0 106 467.189 3.23 3.23 0 492 902.455 6.34 6.34 0 18 569.345 10.81 10.81 0 32 430.154 4.0 4.0 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 924.265 4.76 4.76 0 7 879.398 4.58 4.58 0 257 247.06 3.14 3.14 0 225 947.419 6.07 6.07 0 159 1086.55 9.31 9.31 0 124 233.154 4.52 4.52 0 64 423.166 3.93 3.93 0 29 352.176 3.76 3.76 0 26 562.292 7.6 7.6 0 18 501.285 2.96 2.96 0 154 425.267 6.19 6.19 0 159 592.421 10.82 10.82 0 95 282.142 2.97 2.97 0 3 455.335 10.0 10.0 0 16 412.143 3.21 3.21 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 799.404 10.69 10.69 0 23 365.106 4.38 4.38 0 29 529.28 2.96 2.96 0 177 239.091 2.73 2.73 0 407 304.191 4.88 4.88 0 182 789.371 5.75 5.75 0 18 614.485 8.88 8.88 0 2 L-lysine_(E) -dec-2-enoyl chloride CCCCCCC/C=C/C(=O)NCCCC[C@H](N)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21)/b12-8+/t14-/m0/s1 nan nan nan nan nan nan 551.371 11.42 11.42 0 3 475.281 7.41 7.41 0 18 726.53 12.18 12.18 0 106 405.087 5.66 5.66 0 254 335.22 6.11 6.11 0 289 224.128 4.26 4.26 0 3 451.21 8.1 8.1 0 142 567.257 7.56 7.56 0 6 347.111 2.5 2.5 0 9 521.288 9.72 9.72 0 13 311.164 5.91 5.91 0 114 939.427 2.96 2.96 0 359 236.092 5.12 5.12 0 225 553.278 6.83 6.83 0 13 603.22 4.74 4.74 0 29 473.29 5.23 5.23 0 98 331.116 4.31 4.31 0 335 233.154 3.7 3.7 0 3 383.331 9.8 9.8 0 1 217.05 2.36 2.36 0 84 482.406 8.98 8.98 0 2 348.217 6.24 6.24 0 18 553.244 9.16 9.16 0 67 811.367 10.18 10.18 0 23 230.139 2.51 2.51 0 175 821.396 4.62 4.62 0 3 351.215 4.3 4.3 0 197 315.232 8.96 8.96 0 184 588.354 9.44 9.44 0 3 473.265 7.17 7.17 0 18 559.231 6.96 6.96 0 29 1199.42 4.75 4.75 0 41 564.351 5.31 5.31 0 54 297.243 6.49 6.49 0 344 Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14 CCCCCC1C(O1)C/C=C\\CCCCCCCC(=O)O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Epoxy fatty acids Fatty acids 429.3 10.14 10.14 0 14 331.188 4.54 4.54 0 46 281.267 5.68 5.68 0 3 455.207 6.78 6.78 0 208 308.121 3.62 3.62 0 144 316.286 6.58 6.58 0 92 Dehydroabietamide CC(C)c1ccc2c(c1)CCC1C(C)(C(=N)O)CCCC21C InChI=1S/C20H29NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,21,22) Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Abietane diterpenoids Terpenoids 425.137 9.66 9.66 0 14 519.238 8.55 8.55 0 280 347.113 6.16 6.16 0 402 594.304 5.58 5.58 0 287 280.264 5.45 5.45 0 30 517.368 9.73 9.73 0 157 488.374 10.0 10.0 0 14 277.216 4.4 4.4 0 46 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 nan nan nan nan nan nan nan nan 367.191 3.63 3.63 0 48 318.301 6.38 6.38 0 285 Spectral Match to Phytosphingosine from NIST14 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids 515.32 7.95 7.95 0 304 619.273 3.87 3.87 0 219 277.107 8.4 8.4 0 288 385.274 6.55 6.55 0 46 235.144 3.35 3.35 0 207 491.301 5.15 5.15 0 235 359.147 5.48 5.48 0 60 439.137 4.31 4.31 0 22 177.091 6.07 6.07 0 39 283.049 1.97 1.97 0 10 308.222 3.78 3.78 0 30 205.05 3.15 3.15 0 129 342.168 5.88 5.88 0 264 860.371 5.32 5.32 0 57 505.28 2.98 2.98 0 63 525.235 3.23 3.23 0 67 569.273 6.92 6.92 0 120 231.138 5.45 5.45 0 65 276.16 5.18 5.18 0 77 433.238 3.65 3.65 0 128 1063.52 9.31 9.31 0 124 738.508 10.13 10.13 0 501 225.112 5.91 5.91 0 192 493.169 3.16 3.16 0 11 565.205 6.09 6.09 0 75 227.091 3.17 3.17 0 296 671.393 9.5 9.5 0 21 361.213 4.36 4.36 0 77 417.166 6.01 6.01 0 74 531.275 9.64 9.64 0 106 329.1 3.2 3.2 0 60 590.406 10.87 10.87 0 29 177.055 4.76 4.76 0 427 425.197 9.4 9.4 0 284 321.097 3.02 3.02 0 117 854.469 9.08 9.08 0 3 334.165 5.88 5.88 0 18 310.238 3.81 3.81 0 30 547.327 5.37 5.37 0 193 978.296 3.48 3.48 0 319 1042.59 9.29 9.29 0 21 616.349 10.2 10.2 0 4 511.27 3.62 3.62 0 3 577.278 10.0 10.0 0 3 552.317 6.44 6.44 0 4 453.176 3.7 3.7 0 29 414.265 7.72 7.72 0 88 694.469 9.49 9.49 0 21 307.118 3.02 3.02 0 236 574.447 11.51 11.51 0 280 252.121 2.51 2.51 0 276 448.141 5.12 5.12 0 164 579.22 4.94 4.94 0 119 313.238 4.41 4.41 0 46 5-(8,11,14-pentadecatrienyl)resorcinol C=CC/C=C\\C/C=C\\CCCCCCCc1cc(O)cc(O)c1 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- Benzenoids Phenols Benzenediols Aromatic polyketides Catechols with side chains Polyketides 328.285 6.4 6.4 0 285 620.38 8.5 8.5 0 4 754.417 8.85 8.85 0 3 293.102 3.96 3.96 0 30 1239.58 2.98 2.98 0 359 537.249 6.98 6.98 0 302 271.096 3.06 3.06 0 85 402.301 8.45 8.45 0 88 623.304 3.0 3.0 0 320 227.128 3.19 3.19 0 296 445.147 3.93 3.93 0 29 364.176 5.79 5.79 0 358 449.088 3.09 3.09 0 29 289.107 3.61 3.61 0 144 512.416 8.43 8.43 0 2 938.477 5.64 5.64 0 287 586.411 10.67 10.67 0 21 690.303 5.29 5.29 0 47 249.148 4.22 4.22 0 69 302.306 6.32 6.32 0 92 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 486.359 9.76 9.76 0 68 574.338 7.54 7.54 0 21 540.224 8.0 8.0 0 3 322.165 4.05 4.05 0 87 313.144 5.39 5.39 0 116 522.306 6.15 6.15 0 385 820.463 10.34 10.34 0 21 551.262 7.51 7.51 0 120 467.204 7.03 7.03 0 273 275.201 4.14 4.14 0 533 Massbank:FFF00246 Androsterone OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1 1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids|Cholane steroids Terpenoids 623.283 6.42 6.42 0 75 405.191 3.68 3.68 0 317 Spectral Match to N-Oleoyl-N-methyltaurine from NIST14 CCCCCCCC/C=C\\CCCCCCCC(=O)N(C)CCS(=O)(=O)O InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10- Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids 571.288 6.2 6.2 0 13 339.121 3.0 3.0 0 129 483.409 8.99 8.99 0 2 263.128 3.64 3.64 0 288 454.154 4.06 4.06 0 29 296.259 3.94 3.94 0 30 609.453 10.11 10.11 0 148 303.087 3.43 3.43 0 289 841.378 8.98 8.98 0 23 323.149 4.44 4.44 0 29 385.163 5.04 5.04 0 197 295.118 5.06 5.06 0 101 279.232 6.47 6.47 0 46 gamma-linolenic acid CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O "InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-" Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 1051.58 8.51 8.51 0 124 288.29 5.59 5.59 0 92 salicin OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids 409.274 7.05 7.05 0 153 437.093 9.63 9.63 0 60 853.365 5.57 5.57 0 159 195.029 3.45 3.45 0 178 465.298 10.01 10.01 0 22 256.263 9.25 9.25 0 19 337.165 5.49 5.49 0 316 810.443 9.93 9.93 0 3 332.316 6.74 6.74 0 110 410.163 5.28 5.28 0 125 179.07 10.42 10.42 0 281 205.122 5.06 5.06 0 84 267.159 2.86 2.86 0 3 857.417 4.61 4.61 0 3 328.108 3.45 3.45 0 213 626.242 7.54 7.54 0 18 307.118 2.46 2.46 0 26 432.1 4.02 4.02 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 274.144 5.87 5.87 0 233 831.393 9.08 9.08 0 23 469.22 6.25 6.25 0 13 472.205 6.87 6.87 0 18 777.335 5.2 5.2 0 277 451.083 4.12 4.12 0 90 670.171 3.46 3.46 0 319 524.373 10.32 10.32 0 255 394.169 6.82 6.82 0 125 590.333 7.56 7.56 0 21 403.285 6.18 6.18 0 46 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1 Organic oxygen compounds Organooxygen compounds Alcohols and polyols Diterpenoids Cembrane diterpenoids|Dolabellane diterpenoids Terpenoids 291.123 4.08 4.08 0 134 513.283 5.14 5.14 0 157 471.202 6.68 6.68 0 176 307.152 3.85 3.85 0 26 797.388 10.29 10.29 0 23 483.2 5.73 5.73 0 273 555.225 7.18 7.18 0 302 363.142 4.57 4.57 0 3 634.359 7.54 7.54 0 4 447.25 6.89 6.89 0 18 395.331 9.34 9.34 0 68 Ergosterol C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids 352.176 2.7 2.7 0 30 432.602 4.13 4.13 0 29 311.222 4.15 4.15 0 46 (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one CC(=O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)C2[C@@H](O)[C@H](O)[C@@]1(C)O InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14?,15+,17-,18+/m1/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Diterpenoids Labdane diterpenoids Terpenoids 735.277 4.4 4.4 0 67 379.337 8.8 8.8 0 68 Massbank:FFF00174 Ergosterol C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C 1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids 395.222 9.44 9.44 0 3 1070.62 9.28 9.28 0 21 860.501 3.04 3.04 0 54 497.254 3.88 3.88 0 154 543.26 3.86 3.86 0 1 350.16 5.45 5.45 0 18 230.248 5.98 5.98 0 35 384.179 6.21 6.21 0 132 279.251 5.52 5.52 0 30 323.147 3.04 3.04 0 139 298.014 1.99 1.99 0 140 542.385 10.29 10.29 0 255 909.303 4.73 4.73 0 41 251.164 2.75 2.75 0 109 NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol C[C@H]1[C@H](O)CC\\C2=C\\[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12+,13+,14+,15-/m0/s1 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids 332.186 6.79 6.79 0 110 334.165 6.17 6.17 0 18 288.095 3.07 3.07 0 144 322.165 5.2 5.2 0 164 211.06 6.34 6.34 0 300 582.558 9.04 9.04 0 175 747.325 5.23 5.23 0 47 890.417 5.63 5.63 0 277 400.143 4.38 4.38 0 29 1079.53 7.59 7.59 0 124 567.236 8.35 8.35 0 163 538.253 8.55 8.55 0 13 763.319 5.25 5.25 0 57 615.211 9.33 9.33 0 31 335.22 5.1 5.1 0 320 564.39 10.81 10.81 0 29 699.398 10.2 10.2 0 119 313.105 4.75 4.75 0 60 539.265 6.69 6.69 0 176 544.4 8.92 8.92 0 466 426.192 6.11 6.11 0 36 446.193 2.51 2.51 0 67 335.221 5.19 5.19 0 533 235.144 5.73 5.73 0 99 Curcumenol CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids 652.37 6.93 6.93 0 4 559.254 4.88 4.88 0 150 599.322 4.71 4.71 0 29 443.316 6.54 6.54 0 14 304.285 6.03 6.03 0 110 554.297 5.34 5.34 0 385 371.295 6.65 6.65 0 46 Massbank:FFF00002 Cholesterol CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids 165.091 3.69 3.69 0 84 553.473 8.42 8.42 0 269 641.332 4.63 4.63 0 128 310.274 5.68 5.68 0 30 537.249 6.81 6.81 0 156 1323.57 4.6 4.6 0 123 247.133 3.91 3.91 0 345 300.29 8.77 8.77 0 30 Spectral Match to Palmitoyl ethanolamide from NIST14 CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 280.003 1.96 1.96 0 140 537.251 5.99 5.99 0 13 425.306 6.64 6.64 0 482 844.377 5.49 5.49 0 18 313.274 8.13 8.13 0 113 287.092 3.08 3.08 0 236 309.206 4.4 4.4 0 411 483.165 4.24 4.24 0 333 301.144 1.95 1.95 0 181 545.275 5.71 5.71 0 158 235.133 4.02 4.02 0 64 331.116 3.44 3.44 0 333 515.265 3.86 3.86 0 1 840.489 9.5 9.5 0 3 339.159 5.93 5.93 0 264 459.213 6.3 6.3 0 74 385.274 5.35 5.35 0 46 495.202 6.3 6.3 0 191 377.23 6.33 6.33 0 142 257.154 6.95 6.95 0 156 245.128 3.11 3.11 0 310 cyclo(L-Phe-D-Pro) nan nan nan nan nan nan nan nan 311.113 3.95 3.95 0 101 737.292 4.29 4.29 0 67 761.34 5.52 5.52 0 159 526.432 8.94 8.94 0 2 307.118 4.67 4.67 0 411 348.181 5.97 5.97 0 443 179.07 6.02 6.02 0 27 493.184 5.77 5.77 0 171 432.146 4.41 4.41 0 38 205.05 4.77 4.77 0 427 593.346 10.37 10.37 0 29 583.411 5.58 5.58 0 269 265.143 4.51 4.51 0 3 308.222 7.27 7.27 0 505 419.168 1.96 1.96 0 10 303.157 4.49 4.49 0 402 592.349 6.94 6.94 0 21 861.297 4.65 4.65 0 257 615.242 3.98 3.98 0 324 325.201 4.2 4.2 0 46 281.138 3.86 3.86 0 3 180.074 5.44 5.44 0 281 276.232 5.24 5.24 0 30 182.962 1.05 1.05 0 477 451.248 3.63 3.63 0 48 401.29 7.94 7.94 0 113 556.442 8.41 8.41 0 2 595.252 5.97 5.97 0 75 467.189 3.32 3.32 0 367 252.232 5.09 5.09 0 30 664.225 6.38 6.38 0 29 497.288 6.91 6.91 0 22 404.317 9.07 9.07 0 88 336.254 4.9 4.9 0 30 312.144 5.08 5.08 0 101 436.246 7.74 7.74 0 29 325.217 6.96 6.96 0 156 577.241 7.58 7.58 0 21 293.172 2.19 2.19 0 46 425.306 8.05 8.05 0 14 472.281 6.8 6.8 0 18 367.264 6.18 6.18 0 46 299.126 4.52 4.52 0 46 394.186 2.83 2.83 0 318 554.385 8.22 8.22 0 354 235.046 4.12 4.12 0 64 294.243 3.82 3.82 0 30 335.149 3.75 3.75 0 117 535.291 2.97 2.97 0 63 292.191 4.25 4.25 0 3 331.116 3.14 3.14 0 114 291.123 4.54 4.54 0 150 635.157 4.78 4.78 0 7 281.102 2.82 2.82 0 496 341.321 11.18 11.18 0 46 347.09 3.49 3.49 0 160 493.259 9.3 9.3 0 21 736.407 9.99 9.99 0 21 547.291 2.95 2.95 0 177 562.411 10.38 10.38 0 466 299.183 5.94 5.94 0 264 452.395 9.54 9.54 0 2 963.333 3.46 3.46 0 213 349.253 6.22 6.22 0 46 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(O)C1=CCOC1=O InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15?,16+,17-,19+,20+/m1/s1 Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpenoids Labdane diterpenoids Terpenoids 331.152 6.34 6.34 0 3 417.155 4.29 4.29 0 150 504.369 8.95 8.95 0 68 622.263 5.21 5.21 0 119 217.159 2.23 2.23 0 141 609.319 10.39 10.39 0 148 688.287 5.17 5.17 0 47 893.325 4.78 4.78 0 41 475.306 6.93 6.93 0 235 533.252 9.92 9.92 0 120 600.469 8.37 8.37 0 2 322.275 9.65 9.65 0 344 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14?,16-,17+,19+,20-/m1/s1 Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids|Norlabdane diterpenoids Terpenoids 477.26 6.53 6.53 0 358 343.058 3.38 3.38 0 3 489.297 7.75 7.75 0 18 527.264 3.87 3.87 0 3 453.225 7.29 7.29 0 13 191.107 3.94 3.94 0 39 Sinapyl alcohol CollisionEnergy:102040 COc1cc(C=CCO)cc(OC)c1O "InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+" Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids 637.209 5.92 5.92 0 38 556.328 10.19 10.19 0 3 467.277 7.05 7.05 0 273 874.444 4.59 4.59 0 3 322.129 3.42 3.42 0 355 602.37 10.43 10.43 0 4 523.27 9.18 9.18 0 208 569.381 10.96 10.96 0 44 425.215 8.81 8.81 0 160 933.545 7.09 7.09 0 360 207.174 5.73 5.73 0 27 200.972 1.04 1.04 0 477 804.469 11.39 11.39 0 21 682.364 9.75 9.75 0 81 337.168 9.61 9.61 0 174 393.203 2.62 2.62 0 318 427.321 11.16 11.16 0 14 426.159 5.05 5.05 0 164 583.275 4.98 4.98 0 385 566.348 7.87 7.87 0 29 469.186 5.96 5.96 0 191 911.418 7.17 7.17 0 360 450.098 1.98 1.98 0 155 489.285 5.53 5.53 0 98 487.269 2.97 2.97 0 63 819.381 5.79 5.79 0 57 1065.55 8.53 8.53 0 124 1077.55 9.38 9.38 0 124 979.305 3.47 3.47 0 319 299.128 5.39 5.39 0 116 Pipofezine CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 "InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3" Organic nitrogen compounds Organonitrogen compounds Amines nan nan Alkaloids 330.207 7.4 7.4 0 156 350.16 3.13 3.13 0 320 294.243 7.82 7.82 0 40 211.06 3.47 3.47 0 18 639.314 4.73 4.73 0 11 478.293 7.17 7.17 0 475 320.15 5.82 5.82 0 18 292.227 7.24 7.24 0 56 185.081 1.49 1.49 0 296 317.209 7.03 7.03 0 22 461.181 4.09 4.09 0 150 383.222 5.38 5.38 0 181 347.147 4.82 4.82 0 233 517.28 2.97 2.97 0 63 633.315 5.56 5.56 0 287 713.275 6.74 6.74 0 187 584.323 7.83 7.83 0 176 813.383 9.62 9.62 0 23 307.191 4.19 4.19 0 46 401.196 6.18 6.18 0 385 315.123 3.8 3.8 0 85 795.468 5.37 5.37 0 128 309.17 5.09 5.09 0 192 441.301 5.2 5.2 0 482 641.242 4.65 4.65 0 128 375.214 5.97 5.97 0 231 473.29 9.23 9.23 0 14 481.293 8.93 8.93 0 22 417.189 6.08 6.08 0 74 656.253 7.0 7.0 0 187 555.293 5.36 5.36 0 287 291.196 4.42 4.42 0 29 curvularin CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3 nan nan nan Macrolides Zearalenones Polyketides 654.333 9.74 9.74 0 81 380.207 4.83 4.83 0 90 289.141 5.35 5.35 0 233 533.382 11.03 11.03 0 106 274.217 7.26 7.26 0 182 585.377 9.13 9.13 0 3 435.109 4.0 4.0 0 38 423.202 3.7 3.7 0 317 380.21 10.24 10.24 0 174 457.172 3.18 3.18 0 67 437.194 6.48 6.48 0 106 819.345 5.3 5.3 0 125 253.071 3.91 3.91 0 84 417.166 3.1 3.1 0 67 523.281 7.8 7.8 0 18 563.322 3.75 3.75 0 46 243.211 7.52 7.52 0 346 278.248 5.19 5.19 0 30 799.403 10.39 10.39 0 23 267.159 3.54 3.54 0 523 493.259 3.91 3.91 0 396 417.202 5.71 5.71 0 18 567.236 7.6 7.6 0 6 565.301 2.96 2.96 0 173 344.316 6.95 6.95 0 285 211.144 2.59 2.59 0 310 Massbank:PR300821 Cyclo(proline-leucine) CC(C)CC1N=C(O)C2CCCN2C1=O 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 nan nan Amino acids and Peptides 558.343 9.28 9.28 0 21 554.348 8.0 8.0 0 88 461.269 5.4 5.4 0 89 310.202 4.26 4.26 0 3 512.338 7.73 7.73 0 88 568.328 9.18 9.18 0 208 278.11 5.06 5.06 0 101 637.307 9.74 9.74 0 81 AC1L1X1Z CollisionEnergy:102040 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O "InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1" Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates 545.145 8.03 8.03 0 258 309.133 3.21 3.21 0 316 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ nan nan nan Macrolides Zearalenones Polyketides 338.342 10.15 10.15 0 184 618.364 9.26 9.26 0 4 284.258 5.31 5.31 0 30 319.116 3.82 3.82 0 233 455.28 5.24 5.24 0 98 621.268 6.3 6.3 0 75 323.149 4.58 4.58 0 3 567.281 5.87 5.87 0 385 445.184 3.68 3.68 0 106 306.207 5.14 5.14 0 40 551.241 9.46 9.46 0 107 335.22 5.04 5.04 0 335 357.316 9.07 9.07 0 46 249.148 4.58 4.58 0 3 611.333 5.64 5.64 0 287 535.267 8.71 8.71 0 120 519.259 6.21 6.21 0 385 1071.46 7.12 7.12 0 78 511.194 4.8 4.8 0 13 325.129 4.65 4.65 0 3 713.331 9.99 9.99 0 23 1087.44 7.11 7.11 0 78 581.238 4.75 4.75 0 29 451.283 9.7 9.7 0 181 363.178 6.61 6.61 0 44 993.569 9.46 9.46 0 124 342.301 7.55 7.55 0 60 335.152 7.55 7.55 0 174 513.394 11.87 11.87 0 148 392.171 5.64 5.64 0 125 510.364 8.09 8.09 0 221 513.285 6.53 6.53 0 158 315.193 6.47 6.47 0 181 644.344 7.84 7.84 0 4 543.129 8.16 8.16 0 258 331.189 5.27 5.27 0 60 537.213 7.17 7.17 0 302 492.296 6.44 6.44 0 3 837.37 6.15 6.15 0 159 726.531 12.06 12.06 0 163 427.106 3.04 3.04 0 29 277.071 2.85 2.85 0 144 273.146 3.29 3.29 0 264 373.126 4.81 4.81 0 29 460.27 6.5 6.5 0 106 583.361 8.7 8.7 0 3 250.216 4.85 4.85 0 30 429.337 9.78 9.78 0 68 315.159 1.95 1.95 0 181 329.175 5.89 5.89 0 231 437.194 6.54 6.54 0 335 330.301 6.78 6.78 0 285 1377.83 7.07 7.07 0 360 393.191 5.89 5.89 0 356 295.227 5.05 5.05 0 101 491.301 8.03 8.03 0 98 337.274 7.75 7.75 0 46 441.262 4.18 4.18 0 264 267.086 5.67 5.67 0 3 401.269 3.75 3.75 0 46 235.096 2.84 2.84 0 207 291.123 3.22 3.22 0 29 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ nan nan nan Macrolides Zearalenones Polyketides 313.105 4.27 4.27 0 46 878.157 4.11 4.11 0 7 333.204 4.68 4.68 0 46 317.139 3.75 3.75 0 85 165.055 3.46 3.46 0 84 2-METHOXYCINNAMALDEHYDE COC1=C(C=CC=C1)/C=C/C=O "InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+" nan nan nan Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids 474.359 9.7 9.7 0 14 584.474 9.46 9.46 0 2 344.184 4.9 4.9 0 264 566.563 9.47 9.47 0 175 283.154 2.93 2.93 0 3 507.213 7.33 7.33 0 74 438.379 9.01 9.01 0 2 Falintolol CC(=NOCC(O)CNC(C)(C)C)C1CC1 "InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+" nan nan nan Monoterpenoids Monocyclic monoterpenoids Terpenoids 395.364 6.65 6.65 0 10 Trp-C11:0 CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) nan nan nan Small peptides Dipeptides Amino acids and Peptides|Fatty acids 481.259 3.65 3.65 0 154 369.206 5.39 5.39 0 181 876.382 5.87 5.87 0 47 273.146 3.69 3.69 0 65 519.238 6.97 6.97 0 156 618.437 10.88 10.88 0 95 476.135 4.07 4.07 0 38 536.323 7.33 7.33 0 4 305.102 3.37 3.37 0 81 283.263 10.27 10.27 0 184 Monomyristin CollisionEnergy:205060 CCCCCCCCCCCCCC(=O)OCC(O)CO "InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3" Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids 269.136 2.95 2.95 0 139 836.458 10.22 10.22 0 21 677.416 9.66 9.66 0 119 465.264 2.96 2.96 0 154 413.127 4.04 4.04 0 29 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) nan nan nan Macrolides Zearalenones Polyketides 346.223 3.02 3.02 0 173 818.362 5.08 5.08 0 47 383.259 3.76 3.76 0 46 544.364 9.72 9.72 0 3 895.367 4.6 4.6 0 123 454.294 7.47 7.47 0 475 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 nan nan nan nan nan nan nan nan 251.128 3.53 3.53 0 523 327.217 4.42 4.42 0 46 316.321 6.33 6.33 0 92 Sodium Tetradecyl Sulfate CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters nan nan nan 325.129 2.29 2.29 0 26 411.202 5.9 5.9 0 356 864.453 9.21 9.21 0 67 387.156 3.59 3.59 0 67 343.154 1.96 1.96 0 181 336.181 4.33 4.33 0 3 263.091 2.82 2.82 0 496 567.257 6.1 6.1 0 273 585.268 5.33 5.33 0 273 347.11 2.45 2.45 0 555 343.139 4.62 4.62 0 3 754.49 9.52 9.52 0 4 409.311 9.03 9.03 0 68 521.254 7.11 7.11 0 176 281.138 2.95 2.95 0 3 480.202 6.27 6.27 0 208 583.327 5.96 5.96 0 29 447.177 3.01 3.01 0 67 709.381 5.11 5.11 0 193 639.269 2.98 2.98 0 359 496.422 9.51 9.51 0 2 632.253 5.92 5.92 0 29 312.254 7.0 7.0 0 46 631.205 8.4 8.4 0 31 415.212 3.88 3.88 0 1 314.209 7.28 7.28 0 142 596.276 7.65 7.65 0 18 445.332 11.86 11.86 0 148 931.445 5.82 5.82 0 18 263.091 4.56 4.56 0 3 167.034 3.45 3.45 0 178 193.05 9.42 9.42 0 84 305.136 3.61 3.61 0 233 357.17 5.9 5.9 0 231 287.092 3.06 3.06 0 144 258.279 6.77 6.77 0 35 369.179 5.52 5.52 0 132 223.096 3.36 3.36 0 407 505.255 6.54 6.54 0 125 1309.77 11.41 11.41 0 124 277.217 5.03 5.03 0 101 495.275 6.99 6.99 0 3 509.254 8.38 8.38 0 21 324.29 8.34 8.34 0 30 Spectral Match to Linoleoyl ethanolamide from NIST14 CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9- Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids 622.338 7.38 7.38 0 333 293.102 4.06 4.06 0 69 470.29 8.42 8.42 0 88 274.274 5.55 5.55 0 92 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids 265.253 10.28 10.28 0 184 oleic acid CollisionEnergy:205060 CCCCCCCCC=CCCCCCCCC(=O)O "InChI=1S/C18H34O2/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,(H,19,20)/b10-9-" Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 375.181 5.88 5.88 0 231 246.149 9.3 9.3 0 141 539.32 7.73 7.73 0 304 954.39 2.98 2.98 0 155 431.182 6.26 6.26 0 74 416.28 8.26 8.26 0 88 511.379 11.5 11.5 0 280 319.116 4.06 4.06 0 142 324.145 3.76 3.76 0 26 647.199 6.39 6.39 0 29 794.448 10.52 10.52 0 3 470.148 3.29 3.29 0 29 410.164 4.42 4.42 0 29 741.4 9.3 9.3 0 21 487.269 5.99 5.99 0 385 441.3 9.14 9.14 0 14 383.116 3.15 3.15 0 29 411.202 4.63 4.63 0 3 351.215 4.18 4.18 0 535 345.095 3.03 3.03 0 555 281.248 7.64 7.64 0 184 linoleic acid CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O "InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-" Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids 262.144 8.38 8.38 0 254 617.26 3.52 3.52 0 316 193.05 4.76 4.76 0 178 424.364 8.49 8.49 0 2 1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection) CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30) nan nan nan Fatty amides Primary amides Fatty acids 410.197 7.2 7.2 0 36 451.104 3.33 3.33 0 29 261.221 6.5 6.5 0 346 482.297 8.98 8.98 0 2 212.128 2.5 2.5 0 175 563.262 4.28 4.28 0 38 815.398 9.09 9.09 0 23 285.11 6.81 6.81 0 535 497.218 3.83 3.83 0 563 433.234 6.53 6.53 0 18 1349.56 7.11 7.11 0 78 553.265 4.87 4.87 0 385 499.27 4.21 4.21 0 63 295.227 4.49 4.49 0 46 Luvangetin COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2 InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3 Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins Coumarins Pyranocoumarins|Simple coumarins Shikimates and Phenylpropanoids 427.285 7.03 7.03 0 153 539.32 7.78 7.78 0 107 347.197 5.53 5.53 0 443 403.15 3.17 3.17 0 67 399.217 6.62 6.62 0 154 560.359 8.49 8.49 0 3 292.227 5.34 5.34 0 46 334.274 5.84 5.84 0 354 485.215 4.83 4.83 0 13 536.286 6.16 6.16 0 385 353.157 3.06 3.06 0 264 497.218 6.41 6.41 0 191 488.213 3.18 3.18 0 316 315.121 4.97 4.97 0 181 615.227 5.91 5.91 0 29 553.244 5.33 5.33 0 156 389.171 2.99 2.99 0 67 246.222 7.25 7.25 0 182 636.322 5.66 5.66 0 16 189.055 4.76 4.76 0 84 470.204 4.02 4.02 0 67 226.18 4.87 4.87 0 184 2-heptylhexanedioic acid CollisionEnergy:205060 CCCCCCCC(CCCC(=O)O)C(=O)O "InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)" Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids 415.212 6.48 6.48 0 106 "1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040" Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C "InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-" nan nan nan nan nan nan 411.309 6.45 6.45 0 21 787.356 5.5 5.5 0 47 291.123 3.95 3.95 0 69 317.209 7.71 7.71 0 139 345.095 3.08 3.08 0 129 263.128 4.53 4.53 0 3 328.152 5.55 5.55 0 132 298.274 5.63 5.63 0 30 463.158 4.09 4.09 0 492 373.213 5.09 5.09 0 132 483.272 6.6 6.6 0 333 451.104 3.26 3.26 0 29 469.259 2.97 2.97 0 63 538.396 9.1 9.1 0 221 321.131 3.9 3.9 0 320 379.212 6.25 6.25 0 14 369.279 6.33 6.33 0 46 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C InChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3 nan nan nan Diterpenoids Cassane diterpenoids Terpenoids 742.539 10.13 10.13 0 501 570.458 8.9 8.9 0 2 4-aminobutanoic acid_dodecanoic acid CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids 499.233 3.85 3.85 0 563 306.17 5.54 5.54 0 18 433.186 6.17 6.17 0 385 568.542 8.79 8.79 0 175 320.185 5.86 5.86 0 18 235.169 3.82 3.82 0 99 Curcumenol CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids 474.27 4.66 4.66 0 3 616.421 10.38 10.38 0 95 861.49 10.65 10.65 0 3 267.159 3.41 3.41 0 109 331.152 4.32 4.32 0 324 635.238 3.87 3.87 0 219 588.39 10.37 10.37 0 29 410.306 6.31 6.31 0 46 821.467 10.69 10.69 0 21 481.293 9.12 9.12 0 22 471.275 5.77 5.77 0 176 409.202 9.4 9.4 0 284 362.197 4.69 4.69 0 77 281.138 5.54 5.54 0 30 558.379 8.17 8.17 0 88 685.275 2.99 2.99 0 8 556.364 7.69 7.69 0 88 562.351 10.1 10.1 0 -1 539.203 3.61 3.61 0 -1 475.158 3.42 3.42 0 -1 347.147 5.08 5.08 0 -1 403.285 9.62 9.62 0 -1 523.304 4.27 4.27 0 -1 525.358 8.71 8.71 0 -1 311.113 4.47 4.47 0 -1 169.049 3.5 3.5 0 -1 453.191 6.92 6.92 0 -1 554.281 7.76 7.76 0 -1 329.1 3.32 3.32 0 -1 598.265 5.78 5.78 0 -1 526.023 3.11 3.11 0 -1 425.267 6.18 6.18 0 -1 597.341 9.63 9.63 0 -1 193.05 2.78 2.78 0 -1 293.138 4.98 4.98 0 -1 263.128 4.34 4.34 0 -1 308.259 5.48 5.48 0 -1 383.132 2.13 2.13 0 -1 551.241 9.51 9.51 0 -1 465.298 10.43 10.43 0 -1 617.264 5.46 5.46 0 -1 235.144 4.91 4.91 0 -1 463.283 9.77 9.77 0 -1 317.209 7.96 7.96 0 -1 847.227 4.1 4.1 0 -1 875.616 11.17 11.17 0 -1 228.196 5.32 5.32 0 -1 Vitamin E acetate CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C "InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1" Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids 717.362 8.87 8.87 0 -1 227.128 3.14 3.14 0 -1 331.152 4.37 4.37 0 -1 243.069 4.36 4.36 0 -1 301.105 4.92 4.92 0 -1 261.076 2.26 2.26 0 -1 1531.72 7.13 7.13 0 -1 565.278 9.45 9.45 0 -1 342.301 7.5 7.5 0 -1 321.17 4.86 4.86 0 -1 432.179 7.23 7.23 0 -1 587.283 3.62 3.62 0 -1 631.179 3.38 3.38 0 -1 468.202 5.0 5.0 0 -1 535.233 5.24 5.24 0 -1 1045.6 9.32 9.32 0 -1 882.5 10.4 10.4 0 -1 275.128 5.28 5.28 0 -1 180.066 1.94 1.94 0 -1 179.07 1.97 1.97 0 -1 564.367 10.3 10.3 0 -1 209.044 5.48 5.48 0 -1 347.111 2.76 2.76 0 -1 395.116 4.03 4.03 0 -1 424.046 3.06 3.06 0 -1 781.393 11.4 11.4 0 -1 446.218 5.32 5.32 0 -1 411.202 6.01 6.01 0 -1 511.269 3.0 3.0 0 -1 507.065 4.18 4.18 0 -1 317.137 4.93 4.93 0 -1 287.126 6.1 6.1 0 -1 535.267 9.8 9.8 0 -1 377.321 9.36 9.36 0 -1 426.171 5.65 5.65 0 -1 273.076 5.99 5.99 0 -1 Alternariol monomethylether O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 nan nan nan Coumarins Isocoumarins Shikimates and Phenylpropanoids 217.105 10.87 10.87 0 -1 412.249 7.49 7.49 0 -1 615.46 10.94 10.94 0 -1 563.335 10.35 10.35 0 -1 919.301 6.51 6.51 0 -1 688.225 7.46 7.46 0 -1 541.336 8.35 8.35 0 -1 301.105 5.16 5.16 0 -1 370.163 6.05 6.05 0 -1 252.159 3.19 3.19 0 -1 207.065 5.07 5.07 0 -1 279.123 3.24 3.24 0 -1 581.275 6.32 6.32 0 -1 361.163 4.84 4.84 0 -1 336.144 3.61 3.61 0 -1 553.257 9.67 9.67 0 -1 817.414 9.48 9.48 0 -1 395.147 6.19 6.19 0 -1 347.186 5.91 5.91 0 -1 279.123 3.99 3.99 0 -1 353.23 4.45 4.45 0 -1 461.269 9.11 9.11 0 -1 405.098 4.37 4.37 0 -1 335.22 4.97 4.97 0 -1 425.269 5.02 5.02 0 -1 634.386 6.81 6.81 0 -1 173.498 10.47 10.47 0 -1 560.335 9.69 9.69 0 -1 467.28 5.42 5.42 0 -1 293.139 6.94 6.94 0 -1 581.345 9.73 9.73 0 -1 411.326 9.83 9.83 0 -1 371.183 3.57 3.57 0 -1 1068.6 11.83 11.83 0 -1 481.139 1.97 1.97 0 -1 265.143 3.72 3.72 0 -1 220.097 5.57 5.57 0 -1 390.192 6.25 6.25 0 -1 372.142 3.7 3.7 0 -1 398.194 7.41 7.41 0 -1 552.295 8.46 8.46 0 -1 372.181 6.26 6.26 0 -1 574.242 7.22 7.22 0 -1 475.327 8.13 8.13 0 -1 327.084 3.11 3.11 0 -1 173.498 6.23 6.23 0 -1 353.232 4.5 4.5 0 -1 540.369 10.1 10.1 0 -1 303.085 3.06 3.06 0 -1 615.46 10.25 10.25 0 -1 567.236 8.45 8.45 0 -1 669.181 6.42 6.42 0 -1 359.147 5.53 5.53 0 -1 947.355 3.48 3.48 0 -1 477.823 1.05 1.05 0 -1 393.101 4.39 4.39 0 -1 549.247 8.38 8.38 0 -1 193.086 2.86 2.86 0 -1 554.132 7.12 7.12 0 -1 320.15 5.77 5.77 0 -1 806.484 10.97 10.97 0 -1 251.091 8.08 8.08 0 -1 1105.41 7.13 7.13 0 -1 862.279 7.52 7.52 0 -1 331.188 5.32 5.32 0 -1 333.095 3.97 3.97 0 -1 175.039 3.12 3.12 0 -1 344.147 5.2 5.2 0 -1 287.091 4.49 4.49 0 -1 191.07 3.7 3.7 0 -1 579.33 10.29 10.29 0 -1 263.237 7.75 7.75 0 -1 468.281 7.08 7.08 0 -1 340.285 8.7 8.7 0 -1 347.088 5.69 5.69 0 -1 220.097 5.68 5.68 0 -1 261.112 3.98 3.98 0 -1 639.242 3.45 3.45 0 -1 335.183 3.22 3.22 0 -1 347.111 2.27 2.27 0 -1 462.234 3.74 3.74 0 -1 317.211 5.58 5.58 0 -1 724.515 12.06 12.06 0 -1 221.044 4.77 4.77 0 -1 251.164 3.38 3.38 0 -1 551.242 9.27 9.27 0 -1 501.21 4.88 4.88 0 -1 349.199 4.96 4.96 0 -1 587.471 10.11 10.11 0 -1 884.535 6.21 6.21 0 -1 259.06 4.79 4.79 0 -1 Alternariol CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 nan nan nan Coumarins Isocoumarins Shikimates and Phenylpropanoids 310.238 7.85 7.85 0 -1 298.274 5.85 5.85 0 -1 289.107 3.42 3.42 0 -1 587.32 5.38 5.38 0 -1 393.152 2.46 2.46 0 -1 275.128 4.96 4.96 0 -1 401.158 4.03 4.03 0 -1 349.199 5.01 5.01 0 -1 365.194 4.18 4.18 0 -1 797.389 10.49 10.49 0 -1 321.131 3.85 3.85 0 -1 423.29 5.67 5.67 0 -1 289.141 3.41 3.41 0 -1 173.498 7.06 7.06 0 -1 515.32 8.19 8.19 0 -1 395.221 10.12 10.12 0 -1 245.084 4.01 4.01 0 -1 438.153 3.32 3.32 0 -1 444.181 5.65 5.65 0 -1 309.097 4.55 4.55 0 -1 483.2 6.14 6.14 0 -1 539.351 9.7 9.7 0 -1 294.279 6.13 6.13 0 -1 635.333 8.46 8.46 0 -1 567.236 7.78 7.78 0 -1 419.316 11.85 11.85 0 -1 399.251 7.83 7.83 0 -1 0321_Tri(butoxyethyl)phosphate CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC "InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3" Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids nan Fatty acids 401.269 6.42 6.42 0 -1 333.168 3.94 3.94 0 -1 319.152 3.58 3.58 0 -1 1043.33 4.02 4.02 0 -1 324.254 8.26 8.26 0 -1 427.154 2.01 2.01 0 -1 578.346 7.71 7.71 0 -1 773.545 10.45 10.45 0 -1 347.111 2.92 2.92 0 -1 296.222 3.71 3.71 0 -1 825.383 9.62 9.62 0 -1 367.21 4.41 4.41 0 -1 349.199 4.36 4.36 0 -1 387.29 10.5 10.5 0 -1 576.295 8.56 8.56 0 -1 311.993 2.77 2.77 0 -1 257.19 4.15 4.15 0 -1 292.264 5.76 5.76 0 -1 375.142 3.71 3.71 0 -1 325.165 3.65 3.65 0 -1 602.406 10.31 10.31 0 -1 261.112 4.92 4.92 0 -1 221.078 1.98 1.98 0 -1 382.165 6.61 6.61 0 -1 393.203 4.26 4.26 0 -1 279.251 5.78 5.78 0 -1 351.215 6.05 6.05 0 -1 571.288 6.26 6.26 0 -1 304.3 6.78 6.78 0 -1 442.317 8.13 8.13 0 -1 541.241 6.2 6.2 0 -1 262.144 5.84 5.84 0 -1 351.269 7.34 7.34 0 -1 347.183 4.7 4.7 0 -1 177.052 2.64 2.64 0 -1 359.147 4.46 4.46 0 -1 286.107 6.27 6.27 0 -1 611.21 5.05 5.05 0 -1 551.241 9.4 9.4 0 -1 173.498 5.63 5.63 0 -1 838.414 10.65 10.65 0 -1 272.201 7.02 7.02 0 -1 329.1 3.6 3.6 0 -1 447.288 11.24 11.24 0 -1 217.122 4.01 4.01 0 -1 493.205 5.07 5.07 0 -1 265.107 2.81 2.81 0 -1 209.081 6.08 6.08 0 -1 333.038 7.15 7.15 0 -1 289.107 3.48 3.48 0 -1 303.086 3.03 3.03 0 -1 289.18 4.19 4.19 0 -1 449.208 6.91 6.91 0 -1 702.258 4.44 4.44 0 -1 475.306 7.51 7.51 0 -1 221.078 2.03 2.03 0 -1 489.285 7.38 7.38 0 -1 317.115 1.99 1.99 0 -1 325.165 3.81 3.81 0 -1 659.288 9.75 9.75 0 -1 664.244 5.65 5.65 0 -1 355.285 7.74 7.74 0 -1 383.132 2.08 2.08 0 -1 315.065 7.14 7.14 0 -1 503.226 4.43 4.43 0 -1 678.235 7.28 7.28 0 -1 539.228 3.83 3.83 0 -1 499.27 3.64 3.64 0 -1 655.434 9.45 9.45 0 -1 443.28 7.67 7.67 0 -1 259.133 3.94 3.94 0 -1 489.224 6.01 6.01 0 -1 331.189 5.22 5.22 0 -1 479.189 3.55 3.55 0 -1 1575.81 10.58 10.58 0 -1 866.343 7.15 7.15 0 -1 433.184 5.89 5.89 0 -1 433.093 4.35 4.35 0 -1 1031.75 11.85 11.85 0 -1 885.403 3.64 3.64 0 -1 417.189 5.85 5.85 0 -1 231.138 4.64 4.64 0 -1 275.091 3.97 3.97 0 -1 507.366 10.94 10.94 0 -1 547.231 9.1 9.1 0 -1 377.196 6.06 6.06 0 -1 719.334 9.65 9.65 0 -1 469.186 8.59 8.59 0 -1 233.081 2.75 2.75 0 -1 292.191 9.29 9.29 0 -1 494.263 6.83 6.83 0 -1 349.199 4.56 4.56 0 -1 493.259 10.49 10.49 0 -1 533.382 10.98 10.98 0 -1 463.245 6.35 6.35 0 -1 555.293 7.25 7.25 0 -1 219.065 3.99 3.99 0 -1 Spectral Match to 2,6-Di-tert-butyl-4-hydroxymethylphenol from NIST14 nan nan nan nan nan nan nan nan 327.084 3.16 3.16 0 -1 393.225 5.26 5.26 0 -1 677.271 4.32 4.32 0 -1 333.133 3.8 3.8 0 -1 321.131 3.15 3.15 0 -1 209.06 5.95 5.95 0 -1 290.212 4.93 4.93 0 -1 358.127 3.59 3.59 0 -1 413.208 5.12 5.12 0 -1 515.319 8.14 8.14 0 -1 555.259 4.22 4.22 0 -1 433.094 1.98 1.98 0 -1 395.207 5.18 5.18 0 -1 297.133 3.69 3.69 0 -1 915.451 6.45 6.45 0 -1 449.088 3.18 3.18 0 -1 317.1 5.09 5.09 0 -1 381.207 5.39 5.39 0 -1 827.542 6.2 6.2 0 -1 335.22 5.9 5.9 0 -1 282.243 5.03 5.03 0 -1 155.07 2.56 2.56 0 -1 416.171 3.31 3.31 0 -1 319.225 7.54 7.54 0 -1 1045.53 11.81 11.81 0 -1 783.408 10.96 10.96 0 -1 390.135 3.98 3.98 0 -1 353.284 6.66 6.66 0 -1 261.112 3.24 3.24 0 -1 715.346 9.52 9.52 0 -1 303.084 2.83 2.83 0 -1 457.296 7.53 7.53 0 -1 375.088 5.18 5.18 0 -1 301.105 5.76 5.76 0 -1 425.267 6.25 6.25 0 -1 259.206 6.06 6.06 0 -1 406.187 4.93 4.93 0 -1 495.834 1.05 1.05 0 -1 481.293 9.52 9.52 0 -1 561.247 7.83 7.83 0 -1 206.081 5.86 5.86 0 -1 273.146 3.74 3.74 0 -1 689.496 10.33 10.33 0 -1 231.065 3.62 3.62 0 -1 697.321 7.68 7.68 0 -1 305.136 3.72 3.72 0 -1 483.275 2.95 2.95 0 -1 194.081 5.86 5.86 0 -1 842.577 5.6 5.6 0 -1 255.102 4.77 4.77 0 -1 315.193 7.91 7.91 0 -1 565.242 7.47 7.47 0 -1 445.295 7.08 7.08 0 -1 783.408 11.18 11.18 0 -1 552.26 7.21 7.21 0 -1 491.24 6.55 6.55 0 -1 853.561 7.07 7.07 0 -1 497.29 5.37 5.37 0 -1 390.123 5.65 5.65 0 -1 582.343 7.53 7.53 0 -1 219.174 7.46 7.46 0 -1 883.461 7.38 7.38 0 -1 345.074 3.77 3.77 0 -1 317.211 5.26 5.26 0 -1 427.212 3.63 3.63 0 -1 408.051 3.45 3.45 0 -1 485.194 6.46 6.46 0 -1 461.29 6.6 6.6 0 -1 495.146 10.13 10.13 0 -1 333.133 4.17 4.17 0 -1 574.411 8.66 8.66 0 -1 211.133 2.94 2.94 0 -1 321.258 7.1 7.1 0 -1 432.179 7.27 7.27 0 -1 359.186 6.09 6.09 0 -1 209.117 2.87 2.87 0 -1 215.143 4.53 4.53 0 -1 351.215 4.71 4.71 0 -1 321.11 3.66 3.66 0 -1 405.133 3.62 3.62 0 -1 738.422 9.53 9.53 0 -1 567.366 10.71 10.71 0 -1 429.373 12.17 12.17 0 -1 639.229 3.53 3.53 0 -1 375.215 6.0 6.0 0 -1 223.06 6.17 6.17 0 -1 526.125 9.67 9.67 0 -1 603.255 6.52 6.52 0 -1 349.201 5.91 5.91 0 -1 345.131 4.43 4.43 0 -1 469.22 5.5 5.5 0 -1 551.242 9.34 9.34 0 -1 584.359 7.26 7.26 0 -1 541.314 10.15 10.15 0 -1 557.346 9.63 9.63 0 -1 443.335 9.05 9.05 0 -1 563.35 9.22 9.22 0 -1 961.456 9.62 9.62 0 -1 359.147 5.19 5.19 0 -1 567.366 10.11 10.11 0 -1 227.107 4.77 4.77 0 -1 268.118 2.73 2.73 0 -1 479.207 3.84 3.84 0 -1 349.212 4.47 4.47 0 -1 431.067 4.85 4.85 0 -1 443.316 11.5 11.5 0 -1 289.141 2.54 2.54 0 -1 289.107 3.03 3.03 0 -1 250.144 3.35 3.35 0 -1 292.163 2.71 2.71 0 -1 337.236 6.48 6.48 0 -1 467.131 6.57 6.57 0 -1 191.07 3.3 3.3 0 -1 547.16 7.98 7.98 0 -1 403.285 7.13 7.13 0 -1 301.105 5.21 5.21 0 -1 543.351 9.1 9.1 0 -1 303.084 3.55 3.55 0 -1 1040.57 11.83 11.83 0 -1 387.29 6.37 6.37 0 -1 263.128 7.1 7.1 0 -1 349.163 5.13 5.13 0 -1 587.284 5.01 5.01 0 -1 387.144 6.88 6.88 0 -1 189.055 2.36 2.36 0 -1 531.366 10.52 10.52 0 -1 317.137 3.99 3.99 0 -1 305.136 4.3 4.3 0 -1 331.916 1.05 1.05 0 -1 837.411 5.38 5.38 0 -1 271.169 4.21 4.21 0 -1 393.316 12.06 12.06 0 -1 515.32 8.09 8.09 0 -1 439.148 6.05 6.05 0 -1 321.243 10.25 10.25 0 -1 219.031 1.13 1.13 0 -1 "(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:102040" COC1OC(C(=O)O)C2OC(C)(C)OC12 "InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1" Organic oxygen compounds Organooxygen compounds Ethers nan nan nan 527.228 3.84 3.84 0 -1 293.102 7.48 7.48 0 -1 307.118 3.12 3.12 0 -1 317.136 3.93 3.93 0 -1 560.359 8.77 8.77 0 -1 340.285 6.98 6.98 0 -1 511.233 3.84 3.84 0 -1 265.107 3.78 3.78 0 -1 534.365 7.73 7.73 0 -1 542.242 7.07 7.07 0 -1 317.1 5.04 5.04 0 -1 353.23 4.39 4.39 0 -1 529.28 3.63 3.63 0 -1 853.45 7.01 7.01 0 -1 459.311 9.81 9.81 0 -1 559.361 10.2 10.2 0 -1 351.215 4.13 4.13 0 -1 803.35 5.28 5.28 0 -1 304.155 5.08 5.08 0 -1 308.122 3.5 3.5 0 -1 170.118 2.5 2.5 0 -1 unknow nan nan nan nan nan nan 364.191 7.25 7.25 0 -1 428.316 6.38 6.38 0 -1 378.155 5.58 5.58 0 -1 511.175 3.95 3.95 0 -1 438.262 8.28 8.28 0 -1 303.123 6.76 6.76 0 -1 221.079 1.94 1.94 0 -1 362.197 6.21 6.21 0 -1 319.225 7.48 7.48 0 -1 593.26 4.01 4.01 0 -1 536.38 8.34 8.34 0 -1 567.236 8.4 8.4 0 -1 359.147 5.14 5.14 0 -1 219.065 3.05 3.05 0 -1 263.128 3.9 3.9 0 -1 611.429 6.99 6.99 0 -1 443.316 5.81 5.81 0 -1 307.118 4.62 4.62 0 -1 339.305 9.1 9.1 0 -1 -0.073 0 0.8408 0 1262 1261 360 -22.054 -22 0.637 0 1262 1267 360 -15.974 -15 0.6956 0 1279 1281 124 -30.011 -30 0.7813 0 1279 1285 124 -39.01 -39 0.8748 0 1279 1288 124 -30.011 -30 0.7618 0 652 741 367 174.033 174 0.7815 0 28 48 300 -45.601 -45 0.7259 0 238 108 134 -1.031 -1 0.7022 0 238 236 134 -262.12 -262 0.8511 0 814 1190 21 -215.189 -215 0.8377 0 814 1169 21 -144.025 -144 0.7973 0 814 1123 21 -202.173 -202 0.8017 0 814 187 21 -68.063 -68 0.8457 0 814 630 21 -67.971 -67 0.7954 0 814 631 21 -13.979 -13 0.8757 0 814 849 21 -29.974 -29 0.8464 0 814 874 21 -107.131 -107 0.8138 0 814 1070 21 -0.034 0 0.8641 0 112 110 345 -126.032 -126 0.7272 0 1053 749 13 -68.063 -68 0.7444 0 1053 877 13 -25.943 -25 0.6917 0 179 114 69 -16.032 -16 0.7225 0 179 235 69 -18.011 -18 0.7234 0 179 245 69 -171.093 -171 0.848 0 1039 1190 21 -124.162 -124 0.9064 0 1039 1169 21 -11.964 -11 0.8967 0 1039 995 21 -166.1 -166 0.8084 0 1039 1186 21 -16.104 -16 0.8924 0 1039 1070 21 -77.048 -77 0.8949 0 1039 849 21 -61.053 -61 0.8137 0 1039 874 21 -251.16 -251 0.8757 0 1039 1225 21 -500.312 -500 0.8457 0 1039 1284 21 -28.029 -28 0.7821 0 104 173 65 -13.979 -13 0.7618 0 104 83 65 -28.105 -28 0.7831 0 113 190 101 -27.995 -27 0.7916 0 113 188 101 -18.01 -18 0.8459 0 287 216 144 -2.015 -2 0.6428 0 99 97 225 -44.08 -44 0.5858 0 735 850 396 -18.011 -18 0.7726 0 299 222 144 -1.003 -1 0.8041 0 299 304 144 -11.964 -11 0.7659 0 366 307 505 -29.975 -29 0.9268 0 378 242 56 -28.032 -28 0.8259 0 213 130 19 -2.015 -2 0.8274 0 598 600 154 -84.057 -84 0.7724 0 598 817 154 -26.016 -26 0.8227 0 1086 1037 32 -68.063 -68 0.7258 0 1009 853 191 -17.027 -17 0.8096 0 675 626 195 -15.995 -15 0.7459 0 714 672 153 -17.927 -17 0.7187 0 128 92 64 -14.016 -14 0.7805 0 324 264 30 -2.016 -2 0.8751 0 324 316 30 -28.032 -28 0.9381 0 324 212 30 -27.959 -27 0.7121 0 356 476 9 -68.063 -68 0.7484 0 935 785 13 -0.97 0 0.8083 0 935 936 13 -0.032 0 0.905 0 935 932 13 -283.288 -283 0.8433 0 1171 639 106 -259.195 -259 0.8148 0 261 991 3 -30.047 -30 0.8114 0 261 158 3 -47.985 -47 0.8124 0 261 116 3 -15.995 -15 0.8915 0 261 204 3 -525.346 -525 0.8137 0 261 1226 3 -178.266 -178 0.7243 0 1106 700 106 -200.248 -200 0.7651 0 1106 639 106 -170.276 -170 0.7035 0 1106 720 106 46.111 46 0.6057 0 1250 752 41 -15.994 -15 0.846 0 115 87 3 -18.011 -18 0.8326 0 115 160 3 -2.016 -2 0.7607 0 166 171 264 -18.011 -18 0.6911 0 229 302 26 -1.111 -1 0.6639 0 1134 1137 16 -179.876 -179 0.6052 0 1134 755 16 -12.036 -12 0.7815 0 295 252 30 -10.02 -10 0.8429 0 295 259 30 -30.047 -30 0.8148 0 295 184 30 -54.047 -54 0.9764 0 295 126 30 -27.028 -27 0.7999 0 295 197 30 -81.059 -81 0.8884 0 1174 1202 47 -41.028 -41 0.8714 0 1174 1192 47 -112.065 -112 0.8511 0 1174 1220 47 -18.01 -18 0.9564 0 1174 1166 47 -15.994 -15 0.7761 0 1174 1168 47 -170.085 -170 0.7861 0 1174 1254 47 -15.995 -15 0.8074 0 393 316 30 -0.217 0 0.8432 0 1287 1286 124 -230.021 -230 0.7818 0 1287 1291 124 -14.197 -14 0.7095 0 1287 1282 124 -107.026 -107 0.6694 0 123 514 60 -0.073 0 0.8187 0 174 170 65 -0.039 0 0.7619 0 174 173 65 -44.026 -44 0.9085 0 781 657 2 -13.907 -13 0.866 0 781 822 2 -14.016 -14 0.8889 0 781 823 2 -15.019 -15 0.7643 0 781 829 2 -28.032 -28 0.8569 0 781 856 2 -44.026 -44 0.8816 0 781 884 2 -72.057 -72 0.8112 0 781 946 2 -88.052 -88 0.9117 0 781 993 2 -132.079 -132 0.8056 0 781 1092 2 -146.095 -146 0.8139 0 781 1102 2 -282.146 -282 0.8094 0 1234 991 3 -44.026 -44 0.8946 0 1234 1205 3 -507.322 -507 0.7986 0 1234 413 3 -278.115 -278 0.8395 0 1234 1001 3 -84.057 -84 0.7942 0 1234 1193 3 -28.031 -28 0.8757 0 1234 1215 3 -15.995 -15 0.8603 0 1234 1226 3 -15.995 -15 0.9676 0 1234 1244 3 -23.016 -23 0.8083 0 1234 1248 3 -35.97 -35 0.9052 0 1234 1252 3 -134.11 -134 0.8235 0 187 630 21 -26.016 -26 0.8168 0 394 269 30 -2.016 -2 0.8622 0 394 386 30 -4.031 -4 0.9343 0 1125 1131 4 -9.948 -9 0.9409 0 1125 1117 4 -22.042 -22 0.9116 0 1125 1146 4 -13.979 -13 0.8785 0 1125 1109 4 -94.005 -94 0.9631 0 1125 929 4 -14.016 -14 0.9331 0 1125 1144 4 -78.011 -78 0.9527 0 1125 974 4 -27.958 -27 0.8891 0 1125 1093 4 -11.964 -11 0.9069 0 1125 1113 4 -124.162 -124 0.9568 0 1125 1194 4 -427.175 -427 0.8496 0 1212 548 18 -331.106 -331 0.8685 0 1212 795 18 -330.122 -330 0.8315 0 1212 796 18 -314.09 -314 0.8943 0 1212 840 18 -14.016 -14 0.8497 0 1212 1203 18 -99.068 -99 0.8434 0 1212 1260 18 -128.058 -128 0.8066 0 1212 1266 18 -118.042 -118 0.679 0 544 847 171 -204.136 -204 0.6354 0 1147 737 155 -300.156 -300 0.888 0 1147 1270 155 -34.005 -34 0.8096 0 1230 1210 23 -102.068 -102 0.7629 0 1230 1184 23 -34.006 -34 0.7263 0 1230 1209 23 -18.011 -18 0.8044 0 1230 1218 23 -2.016 -2 0.7509 0 1230 1229 23 -118.139 -118 0.7792 0 579 171 264 -92.102 -92 0.7023 0 579 268 264 -52.126 -52 0.731 0 579 449 264 -49.977 -49 0.7698 0 579 707 264 -2.016 -2 0.8865 0 1034 1021 29 -14.963 -14 0.8231 0 1034 1062 29 -34.856 -34 0.818 0 1034 1095 29 -15.995 -15 0.7132 0 1003 957 466 -2.016 -2 0.872 0 1003 1007 466 -63.032 -63 0.6417 0 135 375 355 -220.219 -220 0.8044 0 527 1069 3 -2.016 -2 0.8028 0 527 522 3 -53.987 -53 0.7034 0 784 639 106 -0.034 0 0.8358 0 170 173 65 -15.994 -15 0.9034 0 741 774 367 -37.006 -37 0.83 0 185 328 46 -36.022 -36 0.8521 0 185 323 46 -18.995 -18 0.8023 0 185 256 46 -3.0 -3 0.822 0 185 196 46 -16.98 -16 0.8118 0 185 251 46 -63.069 -63 0.6327 0 1058 895 280 -36.875 -36 0.6694 0 159 81 35 -68.061 -68 0.6877 0 721 886 158 -26.016 -26 0.8042 0 98 49 18 -83.074 -83 0.8175 0 98 364 18 -83.109 -83 0.8177 0 98 365 18 -124.05 -124 0.8187 0 898 595 3 -1.007 -1 0.6228 0 1130 1133 7 -290.115 -290 0.7204 0 1130 1265 7 -82.042 -82 0.8423 0 630 849 21 -0.092 0 0.8547 0 630 631 21 263.092 263 0.5103 0 637 1013 54 -33.058 -33 0.5936 0 637 682 54 -98.073 -98 0.7693 0 1153 1016 75 -42.01 -42 0.7848 0 1153 1118 75 -39.995 -39 0.7432 0 1153 1121 75 -18.011 -18 0.7926 0 401 469 173 -26.088 -26 0.6333 0 20 43 27 -2.016 -2 0.8878 0 20 16 27 -68.063 -68 0.7305 0 1184 1210 23 -68.062 -68 0.7879 0 1184 1209 23 -84.057 -84 0.8274 0 1184 1218 23 -41.026 -41 0.9002 0 677 788 29 -186.105 -186 0.8869 0 677 1104 29 -25.032 -25 0.9125 0 677 750 29 -16.979 -16 0.9132 0 677 633 29 -105.973 -105 0.8828 0 677 382 29 -46.006 -46 0.8997 0 677 559 29 -24.054 -24 0.9413 0 677 746 29 -135.268 -135 0.9422 0 677 1015 29 -159.268 -159 0.924 0 677 1076 29 -161.284 -161 0.9057 0 677 1078 29 -0.036 0 0.8789 0 1079 1078 29 -230.131 -230 0.7784 0 903 242 56 -2.016 -2 0.8271 0 1017 1029 6 -1.995 -1 0.832 0 1017 1025 6 -45.058 -45 0.8446 0 759 868 68 -63.98 -63 0.7298 0 759 596 68 -27.048 -27 0.848 0 759 832 68 -44.025 -44 0.829 0 946 856 2 -14.015 -14 0.8925 0 946 912 2 -28.031 -28 0.8643 0 946 884 2 -30.011 -30 0.7352 0 946 1040 2 -60.022 -60 0.829 0 946 1092 2 -88.052 -88 0.8993 0 946 745 2 -15.995 -15 0.7428 0 946 993 2 -74.038 -74 0.8173 0 946 1102 2 -44.027 -44 0.913 0 946 1067 2 -110.089 -110 0.8442 0 726 991 3 -28.031 -28 0.8107 0 726 800 3 -428.205 -428 0.8217 0 726 1252 3 -103.1 -103 0.824 0 726 460 3 -30.062 -30 0.7825 0 726 808 3 -163.085 -163 0.8002 0 726 210 3 -114.12 -114 0.8184 0 726 1001 3 -142.115 -142 0.8269 0 726 1075 3 -376.24 -376 0.8443 0 726 1226 3 -18.084 -18 0.7296 0 747 793 176 -68.063 -68 0.7845 0 747 899 176 -96.069 -96 0.8803 0 548 795 18 -97.053 -97 0.9217 0 548 796 18 -113.085 -113 0.8995 0 548 840 18 -68.062 -68 0.5684 0 586 764 89 -2.015 -2 0.7474 0 362 377 164 -68.063 -68 0.8684 0 808 956 3 -1.003 -1 0.8127 0 188 192 101 -0.11 0 0.9693 0 188 190 101 -18.12 -18 0.7998 0 188 257 101 -427.175 -427 0.8078 0 1204 524 358 -18.101 -18 0.7567 0 1238 1247 257 -20.026 -20 0.7994 0 251 328 46 -19.042 -19 0.8642 0 251 323 46 -2.015 -2 0.8068 0 251 256 46 -18.01 -18 0.9004 0 251 320 46 -19.893 -19 0.8635 0 251 325 46 -15.996 -15 0.8586 0 251 191 46 -13.98 -13 0.8013 0 251 196 46 -0.084 0 0.7313 0 89 92 64 -74.963 -74 0.7171 0 397 124 276 -12.036 -12 0.7759 0 222 186 144 -2.015 -2 0.8296 0 222 216 144 -10.043 -10 0.9343 0 1290 1289 526 -300.158 -300 0.7925 0 566 1164 8 -28.031 -28 0.9241 0 454 329 113 -59.985 -59 0.8547 0 454 607 113 -4.104 -4 0.7672 0 350 326 60 -13.98 -13 0.7046 0 350 418 60 -18.01 -18 0.7812 0 674 621 68 -18.011 -18 0.7503 0 292 220 144 -2.015 -2 0.7671 0 292 304 144 -300.157 -300 0.7998 0 381 1122 320 -2.016 -2 0.7226 0 381 371 320 -12.073 -12 0.8259 0 381 437 320 -27.013 -27 0.7524 0 381 493 320 -58.006 -58 0.7578 0 35 127 84 -30.01 -30 0.7521 0 35 2 84 -2.015 -2 0.9838 0 35 31 84 -18.011 -18 0.6477 0 451 376 87 -266.151 -266 0.9567 0 1226 991 3 -28.031 -28 0.9123 0 1226 1205 3 -555.393 -555 0.8206 0 1226 158 3 -51.965 -51 0.9494 0 1226 1252 3 -539.325 -539 0.9073 0 1226 210 3 -262.12 -262 0.9299 0 1226 1001 3 -234.125 -234 0.8205 0 1226 1075 3 -36.022 -36 0.5827 0 880 962 177 -1.99 -1 0.8657 0 92 86 64 -0.098 0 0.9337 0 92 88 64 -0.011 0 0.7689 0 92 91 64 -150.198 -150 0.7519 0 1048 1182 106 -45.057 -45 0.917 0 1048 917 106 -161.12 -161 0.861 0 1048 639 106 -116.062 -116 0.8413 0 1048 761 106 -4.031 -4 0.6477 0 775 767 492 -413.158 -413 0.8319 0 1260 840 18 -28.99 -28 0.8051 0 1260 1266 18 -17.027 -17 0.9834 0 681 635 29 -30.011 -30 0.8432 0 681 602 29 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91.054001 63.169998 119.049004 37.903999 123.043999 362.346008 137.059006 30.940001 147.044006 25.638 165.054001 389.208008 173.5 4.73 END IONS BEGIN IONS SCANS=50 PEPMASS=211.133 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 118.094002 71.012001 210.302994 85.028 314.764008 95.012001 46.577 113.023003 189.214996 133.100998 56.949001 147.115997 43.851002 165.126999 20.247 END IONS BEGIN IONS SCANS=51 PEPMASS=211.144 CHARGE=1 COLLISION_ENERGY=0.0 41.039001 8.602 44.049 35.404999 69.069 31.51 70.065002 842.75 72.043999 38.779999 86.096001 501.429993 98.059998 331.368988 138.126999 103.628998 154.072998 62.344002 155.154007 16.223 END IONS BEGIN IONS SCANS=52 PEPMASS=212.12801 CHARGE=1 COLLISION_ENERGY=0.0 43.018002 120.084999 44.049 261.799988 67.054001 132.037003 79.054001 186.531998 107.084999 165.505005 125.096001 168.457001 152.106003 573.760986 153.089996 303.203003 END IONS BEGIN IONS SCANS=53 PEPMASS=213.589 CHARGE=2 COLLISION_ENERGY=0.0 56.965 93.968002 69.07 108.313004 78.012001 19.339001 79.054001 21.603001 95.049004 23.77 97.719002 19.695999 156.541 44.803001 165.546005 123.940002 173.498001 392.983002 177.054001 45.241001 282.063995 23.552999 294.063995 35.042999 302.397003 18.389999 312.075989 29.358 END IONS BEGIN IONS SCANS=54 PEPMASS=215.14301 CHARGE=1 COLLISION_ENERGY=0.0 43.018002 73.612999 55.054001 113.372002 56.965 93.008003 79.054001 110.675003 91.054001 150.384003 105.07 137.843002 145.100998 149.819 148.731995 171.285995 END IONS BEGIN IONS SCANS=55 PEPMASS=217.05 CHARGE=1 COLLISION_ENERGY=0.0 68.997002 62.848 79.054001 59.106998 91.054001 78.921997 105.069 132.063995 115.054001 126.836998 160.050995 86.698997 161.059006 240.229004 173.501007 81.920998 END IONS BEGIN IONS SCANS=56 PEPMASS=217.105 CHARGE=1 COLLISION_ENERGY=0.0 42.035 81.037003 56.641998 75.478996 61.848999 84.644997 78.776001 86.323997 122.405998 80.094002 122.889999 77.994003 148.729996 514.427002 END IONS BEGIN IONS SCANS=57 PEPMASS=217.12199 CHARGE=0 COLLISION_ENERGY=0.0 43.018002 182.916 67.054001 115.931 91.054001 461.270996 105.07 347.859009 128.061996 189.029007 129.069 1052.787964 144.093002 238.018997 172.087997 731.468994 END IONS BEGIN IONS SCANS=58 PEPMASS=217.159 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 241.798996 69.07 897.812988 91.054001 426.261993 95.084999 773.335022 105.069 933.68103 119.084999 777.721985 133.100998 322.615997 147.115997 299.440002 159.115997 48.618 END IONS BEGIN IONS SCANS=59 PEPMASS=219.03101 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 105.941002 57.026001 217.623001 72.936996 80.564003 83.084999 73.355003 116.962997 110.639999 134.973007 76.184998 144.957993 89.486 162.968002 195.158997 173.496994 51.049 END IONS BEGIN IONS SCANS=60 PEPMASS=219.065 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 68.916 68.997002 476.306 91.054001 255.143005 95.084999 301.630005 107.049004 458.424011 135.080002 330.884003 163.074997 928.086975 END IONS BEGIN IONS SCANS=61 PEPMASS=219.065 CHARGE=1 COLLISION_ENERGY=0.0 43.018002 154.610992 56.965 48.333 79.054001 657.796997 91.054001 838.197021 105.07 1897.928955 115.054001 501.065002 119.084999 610.856018 145.063995 1249.96106 147.080002 362.873993 173.498993 490.785004 END IONS BEGIN IONS SCANS=62 PEPMASS=219.174 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 67.647003 67.054001 78.283997 69.07 137.955994 93.07 110.357002 109.100998 152.304001 135.115997 75.921997 137.095993 69.0 149.095993 107.449997 173.496994 60.842999 191.179001 67.194 END IONS BEGIN IONS SCANS=63 PEPMASS=220.097 CHARGE=0 COLLISION_ENERGY=0.0 43.543999 28.738001 45.344002 23.059999 56.964001 136.742004 78.045998 41.938999 91.054001 80.462997 95.049004 75.987999 121.064003 98.376999 134.035995 100.877998 165.546005 169.110992 173.496994 1125.79895 END IONS BEGIN IONS SCANS=64 PEPMASS=220.097 CHARGE=0 COLLISION_ENERGY=0.0 46.548 47.910999 48.881001 59.129002 51.096001 49.804001 64.105003 48.327999 65.115997 48.833 93.25 52.972 113.853996 50.743999 152.619995 49.313999 158.201004 52.838001 173.494995 492.315002 END IONS BEGIN IONS SCANS=65 PEPMASS=221.04401 CHARGE=1 COLLISION_ENERGY=0.0 68.997002 114.608002 91.054001 311.097992 103.054001 224.436996 107.049004 226.895004 131.048996 285.075989 147.044006 439.251007 149.059006 204.468002 END IONS BEGIN IONS SCANS=66 PEPMASS=221.078 CHARGE=1 COLLISION_ENERGY=0.0 52.313 95.778 62.279999 120.415001 72.716003 98.776001 79.054001 145.638 83.263 106.220001 91.054001 198.110992 134.593994 123.111 169.684998 111.952003 END IONS BEGIN IONS SCANS=67 PEPMASS=221.078 CHARGE=1 COLLISION_ENERGY=0.0 44.223 135.287003 50.209 67.023003 59.640999 70.721001 65.518997 70.712997 81.069 118.401001 100.537003 73.539001 173.498001 464.31601 END IONS BEGIN IONS SCANS=68 PEPMASS=221.07899 CHARGE=1 COLLISION_ENERGY=0.0 53.028 131.488998 67.054001 193.160995 84.595001 136.423004 87.490997 123.595001 94.065002 176.764999 123.389999 124.136002 170.862 114.431999 END IONS BEGIN IONS SCANS=69 PEPMASS=222.59399 CHARGE=2 COLLISION_ENERGY=0.0 56.965 118.239998 69.07 134.326996 70.511002 31.434999 75.410004 33.021 90.251999 31.540001 123.080002 42.908001 165.546005 62.824001 168.048996 72.115997 173.498993 229.707001 177.054001 67.179001 260.71701 35.368 276.053009 42.970001 312.074005 67.967003 END IONS BEGIN IONS SCANS=70 PEPMASS=223.06 CHARGE=1 COLLISION_ENERGY=0.0 66.045998 44.066002 94.041 72.086998 121.028 49.18 122.036003 418.744995 123.043999 65.504997 150.031006 244.360992 173.496002 63.855999 END IONS BEGIN IONS SCANS=71 PEPMASS=223.09599 CHARGE=1 COLLISION_ENERGY=0.0 43.018002 1186.577026 79.054001 161.061996 91.054001 405.303986 109.064003 143.367004 121.064003 131.046997 151.074997 466.927002 165.091003 113.239998 173.498993 132.151993 END IONS BEGIN IONS SCANS=72 PEPMASS=224.12801 CHARGE=1 COLLISION_ENERGY=0.0 45.033001 16.841 51.334999 14.344 79.054001 45.737 91.054001 105.126999 107.084999 38.369999 114.988998 67.727997 135.080002 202.335007 165.089996 356.063995 173.496002 153.453995 END IONS BEGIN IONS SCANS=73 PEPMASS=225.112 CHARGE=1 COLLISION_ENERGY=0.0 68.997002 452.447998 79.054001 14.573 97.064003 79.668999 109.064003 11.408 155.033005 8.494 165.054001 11.453 173.044006 27.301001 173.498001 28.899 183.065002 365.753998 END IONS BEGIN IONS SCANS=74 PEPMASS=226.17999 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 194.873993 57.07 77.271004 69.07 71.957001 81.07 109.156998 83.084999 73.035004 95.084999 108.811996 163.147995 73.613998 173.132004 21.635 173.496002 122.271004 180.173996 117.146004 181.158005 30.228001 END IONS BEGIN IONS SCANS=75 PEPMASS=227.091 CHARGE=0 COLLISION_ENERGY=0.0 69.032997 122.185997 83.012001 145.817001 95.084999 94.375 111.080002 80.871002 125.058998 93.064003 139.074997 78.901001 167.070007 193.362 181.121994 58.466 185.080002 77.348999 191.106003 55.609001 END IONS BEGIN IONS SCANS=76 PEPMASS=227.10699 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 55.445999 56.965 70.920998 67.054001 20.74 68.997002 22.965 95.084999 28.483 152.061996 98.849998 153.069 67.124001 181.063995 92.439003 197.059006 132.115005 198.067001 410.916992 END IONS BEGIN IONS SCANS=77 PEPMASS=227.12801 CHARGE=0 COLLISION_ENERGY=0.0 43.018002 52.661999 69.032997 118.061996 83.012001 151.677994 111.064003 169.735001 125.058998 95.185997 139.074997 81.384003 167.070007 225.238007 185.080002 106.055 END IONS BEGIN IONS SCANS=78 PEPMASS=227.12801 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 88.584 69.07 93.569 91.054001 107.121002 93.07 72.953003 95.084999 145.227005 131.085007 104.615997 149.095993 56.002998 177.089996 59.449001 181.121994 97.342003 191.106003 107.759003 END IONS BEGIN IONS SCANS=79 PEPMASS=228.196 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 146.207993 67.054001 177.615005 81.07 135.772995 83.084999 51.233002 95.084999 198.125 109.100998 80.309998 163.940002 27.648001 173.494003 36.876999 175.147995 83.125 193.158005 38.276001 END IONS BEGIN IONS SCANS=80 PEPMASS=230.13901 CHARGE=1 COLLISION_ENERGY=0.0 43.018002 58.165001 44.049 56.444 67.054001 123.218002 79.054001 67.821999 107.084999 82.726997 109.100998 143.020996 152.106003 393.22699 153.089996 80.858002 170.117004 814.60498 173.492996 23.636 188.126999 83.064003 END IONS BEGIN IONS SCANS=81 PEPMASS=230.248 CHARGE=1 COLLISION_ENERGY=0.0 44.049 35.762001 57.07 60.049999 58.064999 684.427002 58.828999 14.859 62.060001 48.240002 124.086998 21.924999 134.891006 9.89 173.496994 124.848 END IONS BEGIN IONS SCANS=82 PEPMASS=231.065 CHARGE=1 COLLISION_ENERGY=0.0 43.018002 54.931999 53.423 40.662998 79.054001 53.327999 91.054001 102.577003 128.061996 143.386993 129.070007 133.341995 143.085007 119.0 173.498001 221.222 185.059006 131.548996 END IONS BEGIN IONS SCANS=83 PEPMASS=231.138 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 86.843002 91.054001 103.683998 115.054001 88.290001 161.059006 131.656006 173.095993 232.490005 173.494995 233.268997 175.074997 123.767998 END IONS BEGIN IONS SCANS=84 PEPMASS=231.138 CHARGE=0 COLLISION_ENERGY=0.0 43.018002 6.741 55.054001 18.358999 91.054001 75.834 128.061996 135.182999 129.069 112.639 143.085007 124.238998 189.089996 218.395996 201.089996 158.625 202.098007 149.985992 END IONS BEGIN IONS SCANS=85 PEPMASS=233.08099 CHARGE=0 COLLISION_ENERGY=0.0 43.018002 433.317993 67.054001 59.873001 68.997002 161.548004 81.07 64.849998 85.018997 747.763977 123.043999 275.179993 124.051003 69.166 147.044006 74.583 149.059006 62.542999 END IONS BEGIN IONS SCANS=86 PEPMASS=233.15401 CHARGE=1 COLLISION_ENERGY=0.0 57.07 391.791992 69.069 461.785004 91.054001 91.991997 92.049004 141.220001 120.080002 394.584015 133.076996 1392.378052 161.106995 1429.739014 173.496994 848.11499 175.121994 649.661987 END IONS BEGIN IONS SCANS=87 PEPMASS=233.15401 CHARGE=0 COLLISION_ENERGY=0.0 43.018002 493.588013 69.07 668.513977 79.054001 2534.655029 91.054001 5397.305176 105.07 2449.62207 107.084999 1168.909058 135.080002 4422.491211 165.091003 6897.130859 173.130005 914.159973 173.496994 2153.804932 191.106003 1456.392944 END IONS BEGIN IONS SCANS=88 PEPMASS=235.04601 CHARGE=0 COLLISION_ENERGY=0.0 56.965 54.914001 69.07 50.638 91.054001 41.511002 92.049004 41.332001 120.081001 70.574997 133.076004 192.397003 161.106995 234.014999 173.498001 179.304993 175.123001 96.700996 END IONS BEGIN IONS SCANS=89 PEPMASS=235.06 CHARGE=0 COLLISION_ENERGY=0.0 43.018002 38.672001 69.07 73.698997 91.054001 73.083 92.049004 100.883003 120.080002 166.544006 133.076004 481.394012 151.037994 126.664001 161.100006 632.22699 175.121994 219.878006 189.054001 860.195984 193.048996 121.169998 END IONS BEGIN IONS SCANS=90 PEPMASS=235.09599 CHARGE=0 COLLISION_ENERGY=0.0 45.033001 70.788002 67.017998 37.571999 69.07 39.091 79.054001 64.019997 92.049004 37.599998 133.076004 295.494995 146.084 53.254002 151.039001 267.040985 161.098007 412.699005 175.123001 115.267998 191.070007 528.411011 END IONS BEGIN IONS SCANS=91 PEPMASS=235.133 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 47.535999 56.965 71.455002 91.054001 96.292 105.07 72.988998 120.080002 73.835999 133.076004 175.727005 161.106995 198.576004 175.121994 101.001999 END IONS BEGIN IONS SCANS=92 PEPMASS=235.144 CHARGE=1 COLLISION_ENERGY=0.0 43.018002 158.457993 57.037998 644.281006 69.069 9170.901367 91.054001 2261.409912 92.049004 7109.257812 120.080002 13750.643555 133.076004 40414.574219 146.082993 7759.434082 161.106995 46347.777344 173.498001 9418.344727 175.121994 21192.935547 END IONS BEGIN IONS SCANS=93 PEPMASS=235.144 CHARGE=1 COLLISION_ENERGY=0.0 45.033001 75.783997 67.017998 50.671001 79.054001 30.478001 91.054001 32.708 95.049004 34.999001 133.076004 56.882 135.080002 46.136002 151.039001 87.792 161.106995 65.997002 191.070007 518.552002 END IONS BEGIN IONS SCANS=94 PEPMASS=235.144 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 54.098999 69.07 200.042999 81.07 167.701996 91.054001 66.135002 105.07 177.634995 119.084999 329.014008 133.085999 290.332001 161.106995 250.968002 173.501007 78.862999 175.147995 284.266998 189.162994 41.596001 END IONS BEGIN IONS SCANS=95 PEPMASS=235.144 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 246.376999 69.07 302.524994 105.07 95.857002 109.100998 306.485992 119.084999 226.576004 137.095993 316.372009 161.106995 90.007004 175.110992 52.974998 189.162994 186.147995 END IONS BEGIN IONS SCANS=96 PEPMASS=235.16901 CHARGE=1 COLLISION_ENERGY=0.0 57.07 342.984985 67.054001 355.688995 69.07 961.650024 91.054001 468.812988 105.07 725.981018 119.084999 966.421021 133.080002 812.224976 161.108994 1028.675049 175.130997 304.890015 189.162994 320.237 END IONS BEGIN IONS SCANS=97 PEPMASS=236.092 CHARGE=0 COLLISION_ENERGY=0.0 43.018002 54.701 45.033001 87.943001 79.054001 206.873993 91.054001 306.5 95.049004 95.913002 106.065002 218.677994 134.065994 381.022003 149.046997 516.499023 162.074005 418.700012 173.498001 462.562012 174.054001 98.119003 177.042007 54.848999 END IONS BEGIN IONS SCANS=98 PEPMASS=237.076 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 33.294998 69.028999 216.470001 95.049004 22.780001 123.043999 477.739014 163.074997 33.366001 167.033997 28.232 169.048996 43.375 191.070007 106.776001 END IONS BEGIN IONS SCANS=99 PEPMASS=238.10699 CHARGE=1 COLLISION_ENERGY=0.0 43.018002 65.309998 44.049 84.598999 79.054001 92.949997 91.054001 377.027008 93.07 111.93 95.049004 236.550995 121.064003 370.23999 151.074997 183.669998 162.031006 225.291 173.496994 952.934021 179.070007 408.925995 192.065002 630.26001 END IONS BEGIN IONS SCANS=100 PEPMASS=239.091 CHARGE=1 COLLISION_ENERGY=0.0 43.018002 250.604004 45.033001 37.965 79.054001 212.139999 91.054001 173.173996 105.07 213.697006 109.064003 258.704987 151.074997 384.540009 165.091003 237.703003 173.496994 159.826996 END IONS BEGIN IONS SCANS=101 PEPMASS=243.069 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 48.799999 85.010002 411.578003 91.054001 48.078999 97.010002 73.766998 113.042 76.278 129.0 97.955002 151.057007 39.633999 173.494995 23.493 197.061996 21.16 199.078003 159.257004 END IONS BEGIN IONS SCANS=102 PEPMASS=243.211 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 19.690001 67.054001 38.09 79.054001 72.653999 81.07 50.98 91.054001 116.963997 117.069 79.248001 131.085007 187.253006 145.100998 98.962997 159.115997 77.482002 173.132004 71.283997 173.496002 187.389999 END IONS BEGIN IONS SCANS=103 PEPMASS=245.084 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 204.931 58.994999 431.062012 67.054001 381.833008 79.054001 335.697998 81.07 835.375 95.084999 938.585022 123.080002 749.539978 173.496994 110.991997 189.054001 9.869 199.078003 2.117 END IONS BEGIN IONS SCANS=104 PEPMASS=245.117 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 114.817001 56.991001 132.688004 70.065002 202.615997 79.054001 501.529999 81.07 927.596985 91.054001 207.875 115.054001 507.007996 161.059006 1082.873047 173.059006 205.737 173.496002 1594.680054 175.046997 448.059998 177.054001 294.096008 END IONS BEGIN IONS SCANS=105 PEPMASS=245.12801 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 325.597992 91.054001 16.062 93.07 15.371 98.059998 115.619003 103.054001 33.720001 120.080002 306.229004 154.072998 84.836998 172.110992 16.49 173.498001 68.780998 211.042999 5.366 END IONS BEGIN IONS SCANS=106 PEPMASS=246.149 CHARGE=0 COLLISION_ENERGY=0.0 44.521999 7.234 46.783001 8.78 51.914001 8.839 69.07 143.404007 120.043999 68.892998 134.059998 279.772003 147.067001 905.216003 148.039001 326.919006 162.054993 250.942993 END IONS BEGIN IONS SCANS=107 PEPMASS=246.222 CHARGE=1 COLLISION_ENERGY=0.0 50.005001 74.805 53.672001 45.250999 70.065002 130.815002 91.054001 253.563995 93.07 230.130997 146.095993 799.005981 148.731995 72.330002 154.158005 323.186005 160.112 43.962002 173.496994 768.801025 END IONS BEGIN IONS SCANS=108 PEPMASS=246.55299 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 66.878998 56.965 133.576996 67.054001 71.523003 81.07 145.677002 95.084999 141.917999 96.088997 77.905998 123.059998 149.511993 124.083 64.246002 132.962997 55.943001 150.973007 33.701 178.968002 29.823999 181.016998 29.292 END IONS BEGIN IONS SCANS=109 PEPMASS=247.06 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 29.040001 55.337002 31.908001 91.054001 68.240997 103.054001 45.401001 105.07 61.758999 115.054001 67.053001 124.086998 102.119003 145.063995 98.619003 160.050995 70.600998 173.059006 168.294998 173.496002 204.194 174.067001 52.769001 END IONS BEGIN IONS SCANS=110 PEPMASS=247.133 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 931.10498 69.07 10213.385742 91.054001 3154.663086 95.049004 3097.870117 121.064003 4519.471191 124.085999 10892.623047 173.496994 1917.631958 179.070007 13780.058594 END IONS BEGIN IONS SCANS=111 PEPMASS=247.133 CHARGE=2 COLLISION_ENERGY=0.0 69.069 47.148998 95.084999 78.290001 109.064003 68.417 135.080002 103.311996 151.074997 117.211998 153.089996 74.555 173.496002 446.662994 END IONS BEGIN IONS SCANS=112 PEPMASS=247.16701 CHARGE=1 COLLISION_ENERGY=0.0 66.033997 107.084 69.07 923.317993 83.059998 122.827003 91.054001 259.813995 95.056 258.660004 121.064003 386.957001 124.085999 7361.37207 148.085999 334.55899 173.496994 559.046997 179.070007 1431.801025 END IONS BEGIN IONS SCANS=113 PEPMASS=249.112 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 59.237999 59.049 33.507999 79.054001 40.832001 91.054001 86.642998 105.07 55.98 119.084999 74.528 135.080002 31.273001 147.080002 230.453995 195.065002 61.487 205.121994 326.057007 END IONS BEGIN IONS SCANS=114 PEPMASS=249.14799 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 13.603 59.049 12.1 79.054001 26.783001 91.054001 78.093002 105.07 56.104 119.084999 57.810001 171.115997 78.263 173.095993 141.867004 179.106003 180.416 201.089996 110.220001 203.141998 117.632004 216.113998 127.110001 END IONS BEGIN IONS SCANS=115 PEPMASS=249.14799 CHARGE=0 COLLISION_ENERGY=0.0 57.07 72.242996 59.049 322.321991 79.054001 266.658997 85.064003 82.848999 91.054001 638.638 105.07 443.319 135.080002 549.757019 165.091003 523.690002 173.082001 151.115005 188.082993 205.498001 203.106003 184.362 END IONS BEGIN IONS SCANS=116 PEPMASS=249.14799 CHARGE=0 COLLISION_ENERGY=0.0 91.054001 190.931 95.049004 83.892998 105.069 94.959999 109.064003 230.934006 121.064003 247.688004 151.074997 96.380997 173.5 86.241997 181.085007 691.088989 END IONS BEGIN IONS SCANS=117 PEPMASS=250.144 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 61.784 67.054001 80.292999 68.049004 85.280998 95.084999 113.074997 134.059006 102.393997 135.067001 96.677002 136.074997 76.241997 173.496994 214.899002 185.927002 59.105 203.938004 26.101 204.138 33.158001 END IONS BEGIN IONS SCANS=118 PEPMASS=250.216 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 10.6 69.07 7.499 70.065002 898.708984 91.054001 7.64 96.080002 9.588 152.078003 11.358 164.078003 6.034 173.498001 31.714001 182.089005 10.043 END IONS BEGIN IONS SCANS=119 PEPMASS=251.091 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 67.950996 57.033001 127.349998 59.049 36.91 67.016998 363.873993 133.063995 47.966999 137.059006 62.200001 148.729996 32.875 173.059006 54.504002 173.498001 82.723999 204.927994 35.335999 227.944 24.829 END IONS BEGIN IONS SCANS=120 PEPMASS=251.12801 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 376.945007 69.014999 225.011993 79.054001 137.014008 81.07 154.839005 111.007004 65.008003 127.039001 735.643982 165.091003 58.153 167.097 62.494999 173.498993 52.478001 195.080002 21.385 END IONS BEGIN IONS SCANS=121 PEPMASS=251.164 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 301.554993 91.054001 1008.28302 105.07 1165.005981 107.084999 1085.837036 119.084999 886.942017 145.100998 377.290985 175.110992 1033.088013 187.147995 304.717987 END IONS BEGIN IONS SCANS=122 PEPMASS=251.164 CHARGE=1 COLLISION_ENERGY=0.0 57.033001 74.640999 75.043999 195.220001 81.07 71.251999 93.07 47.249001 107.049004 50.546001 111.080002 106.302002 159.115997 13.397 173.498001 60.433998 177.126999 380.958008 END IONS BEGIN IONS SCANS=123 PEPMASS=252.121 CHARGE=1 COLLISION_ENERGY=0.0 67.403999 47.801998 72.023003 46.096001 76.870003 55.187 90.181999 55.519001 92.174004 55.219002 106.071999 56.252998 148.074997 61.743 158.095993 51.301998 173.498001 410.717987 188.143005 108.969002 192.285995 51.192001 END IONS BEGIN IONS SCANS=124 PEPMASS=252.121 CHARGE=1 COLLISION_ENERGY=0.0 49.707001 81.344002 60.361 74.195999 64.362 65.744003 69.538002 68.294998 81.922997 78.283997 98.804001 71.014 130.662003 78.390999 173.498993 482.733002 END IONS BEGIN IONS SCANS=125 PEPMASS=252.159 CHARGE=1 COLLISION_ENERGY=0.0 46.465 7.189 59.289001 7.506 90.325996 8.168 94.065002 18.714001 122.059998 63.924 123.068001 21.132 136.074997 33.136002 148.074997 169.960999 149.082993 211.470993 173.501007 29.635 206.154007 429.164001 END IONS BEGIN IONS SCANS=126 PEPMASS=252.23199 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 912.192017 79.054001 6.478 99.068001 13.486 149.132004 4.202 165.054001 5.383 166.057007 7.837 173.496002 50.423 END IONS BEGIN IONS SCANS=127 PEPMASS=253.071 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 176.102997 91.054001 426.888 95.049004 177.649002 109.065002 230.003006 119.049004 182.651993 165.054001 175.264999 177.054001 46.415001 195.065002 220.399994 END IONS BEGIN IONS SCANS=128 PEPMASS=253.071 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 46.563999 68.997002 57.368999 95.066002 59.403999 125.058998 39.215 149.059006 57.771999 151.037994 460.670013 161.059006 131.483994 190.061996 26.271 193.048996 92.682999 END IONS BEGIN IONS SCANS=129 PEPMASS=255.10201 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 18.000999 68.997002 29.243 79.054001 37.289001 91.054001 27.93 105.07 36.481998 135.044006 171.313004 163.039001 211.960999 165.070007 57.990002 197.059006 86.799004 198.067001 131.154999 199.074997 69.644997 227.106003 122.192001 END IONS BEGIN IONS SCANS=130 PEPMASS=256.263 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 36.566002 57.07 166.662994 69.07 49.682999 74.059998 43.612999 88.074997 201.322998 102.091003 111.258003 148.733994 182.507004 173.496994 177.009003 186.184998 31.377001 END IONS BEGIN IONS SCANS=131 PEPMASS=257.15399 CHARGE=1 COLLISION_ENERGY=0.0 50.272999 3.45 52.189999 3.315 66.676003 2.937 66.996002 3.59 69.07 18.544001 70.588997 2.427 128.061996 21.826 129.069 38.198002 141.069 22.618999 157.063995 90.790001 158.072006 392.292999 173.498001 114.278 186.067001 474.437988 201.091003 1795.840942 END IONS BEGIN IONS SCANS=132 PEPMASS=257.19 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 46.277 67.054001 138.039993 79.054001 122.578003 91.054001 225.899002 117.069 221.085007 129.069 186.511002 131.085007 307.056 157.100998 225.455002 183.115997 187.229996 197.132004 44.273998 END IONS BEGIN IONS SCANS=133 PEPMASS=258.27899 CHARGE=1 COLLISION_ENERGY=0.0 57.07 56.183998 58.064999 680.007996 62.060001 58.980999 78.851997 14.967 83.939003 16.865999 124.086998 16.134001 148.731003 26.764999 164.013 16.389999 173.494003 83.315002 198.356003 15.386 228.126999 15.005 END IONS BEGIN IONS SCANS=134 PEPMASS=259.06 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 56.002998 69.011002 355.958008 115.054001 109.983002 128.061996 172.205002 129.070007 41.044998 157.063995 188.056 161.059006 150.899002 185.059006 558.94397 191.070007 42.106998 213.054001 324.800995 END IONS BEGIN IONS SCANS=135 PEPMASS=259.09698 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 289.39801 83.049004 33.681 86.096001 19.076 91.054001 41.893002 147.042999 76.392998 173.494995 63.131001 175.037994 213.904999 177.054001 54.972 193.048996 90.921997 203.033005 64.531998 END IONS BEGIN IONS SCANS=136 PEPMASS=259.133 CHARGE=1 COLLISION_ENERGY=0.0 49.933998 15.476 56.965 13.318 69.032997 1006.604004 91.054001 45.853001 129.069 22.622 145.063995 32.922001 173.498001 302.932007 187.074997 105.730003 189.089996 35.080002 201.089996 129.319 202.098007 208.636993 END IONS BEGIN IONS SCANS=137 PEPMASS=259.20599 CHARGE=1 COLLISION_ENERGY=0.0 57.07 48.507999 67.054001 107.203003 79.054001 128.470993 91.054001 209.753998 105.069 438.022003 131.085007 163.513 171.115997 130.959 173.498001 401.654999 175.147995 110.396004 END IONS BEGIN IONS SCANS=138 PEPMASS=261.07599 CHARGE=1 COLLISION_ENERGY=0.0 68.997002 101.009003 84.959 24.596001 91.054001 28.752001 111.043999 70.672997 121.028 101.679001 135.042999 78.199997 163.037994 132.406998 173.494995 75.675003 177.018005 84.185997 193.048996 107.440002 233.080002 148.281006 END IONS BEGIN IONS SCANS=139 PEPMASS=261.112 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 26.667 56.965 16.981001 67.054001 256.946014 79.054001 199.761993 91.054001 773.174988 105.07 1574.464966 119.084999 903.497986 145.063995 1319.119019 172.087997 598.51001 187.110992 973.903015 191.070007 877.184021 207.065002 47.466 217.121994 2498.503906 END IONS BEGIN IONS SCANS=140 PEPMASS=261.112 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 15.291 91.054001 23.118999 93.069 17.219999 95.049004 23.479 108.056 16.211 136.050995 126.254997 164.046005 58.317001 173.496994 24.181999 179.070007 641.564026 219.128006 9.051 220.067993 10.622 221.070007 34.688 END IONS BEGIN IONS SCANS=141 PEPMASS=261.112 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 46.695999 91.054001 47.206001 105.07 73.948997 106.072998 88.372002 120.088997 51.200001 130.072998 80.202003 146.067993 71.626999 173.091003 82.071999 188.115005 65.874001 218.125 336.552002 219.065002 56.250999 END IONS BEGIN IONS SCANS=142 PEPMASS=261.22101 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 289.304993 79.054001 301.105011 81.069 279.959991 91.054001 417.541992 131.085007 406.428009 145.100998 218.231003 149.095001 41.514999 173.132004 135.455002 173.498001 381.403992 217.154999 83.091003 END IONS BEGIN IONS SCANS=143 PEPMASS=262.14401 CHARGE=1 COLLISION_ENERGY=0.0 69.069 25.186001 91.054001 84.916 93.069 57.706001 96.043999 96.934998 121.064003 208.052994 151.074997 255.660995 165.054001 91.204002 173.498001 56.679001 179.057007 123.658997 END IONS BEGIN IONS SCANS=144 PEPMASS=262.14401 CHARGE=0 COLLISION_ENERGY=0.0 57.07 51.381001 59.049 166.529999 61.033001 22.959999 61.493 26.309999 66.081001 27.01 85.064003 57.893002 147.067001 155.391006 163.061996 305.828003 173.496002 150.563995 176.070007 36.132999 END IONS BEGIN IONS SCANS=145 PEPMASS=263.091 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 135.244003 71.049004 1834.563965 81.07 86.032997 91.054001 121.471001 123.043999 130.380997 161.059006 131.867004 165.054001 380.593994 177.054001 96.606003 193.048996 233.899002 205.048996 96.204002 217.085007 339.303986 END IONS BEGIN IONS SCANS=146 PEPMASS=263.091 CHARGE=0 COLLISION_ENERGY=0.0 45.033001 30.608999 67.054001 26.128 79.054001 45.720001 91.054001 90.775002 105.07 99.403 135.080002 81.738998 145.063995 60.509998 165.091003 136.774002 175.037994 39.612999 179.070007 99.792999 204.041 20.056 219.065002 268.878998 END IONS BEGIN IONS SCANS=147 PEPMASS=263.12799 CHARGE=1 COLLISION_ENERGY=0.0 57.07 4621.492188 59.049 10363.03125 85.064003 8150.336914 91.054001 2745.235107 95.064003 1435.779053 121.064003 2788.625 173.496994 2893.069092 179.070007 10977.448242 195.065002 4834.444824 217.121994 44.576 235.151001 0.488 END IONS BEGIN IONS SCANS=148 PEPMASS=263.12799 CHARGE=0 COLLISION_ENERGY=0.0 79.054001 44.500999 91.054001 96.204002 99.043999 42.351002 105.07 49.887001 107.084999 45.332001 135.080002 199.360992 165.091003 354.929993 173.496002 22.764999 179.070007 69.223999 219.065002 75.446999 END IONS BEGIN IONS SCANS=149 PEPMASS=263.12799 CHARGE=0 COLLISION_ENERGY=0.0 69.069 64.366997 71.049004 51.804001 91.054001 70.823997 121.064003 73.927002 137.059006 184.537003 149.059006 73.750999 179.070007 254.613007 195.065002 116.760002 207.065002 65.139 217.121994 44.278 END IONS BEGIN IONS SCANS=150 PEPMASS=263.12799 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 22.549999 91.054001 55.709 93.07 37.226002 95.067001 77.252998 121.064003 88.833 163.074997 63.672001 175.039001 48.916 179.070007 303.209991 189.054001 46.669998 191.070007 112.482002 219.065002 110.134003 END IONS BEGIN IONS SCANS=151 PEPMASS=263.12799 CHARGE=1 COLLISION_ENERGY=0.0 69.069 134.414993 70.072998 73.544998 91.054001 48.959999 92.056999 38.195999 109.064003 59.153999 110.068001 49.785999 165.054001 22.983999 166.057007 25.367001 173.494995 20.889 195.065002 173.307007 196.067993 342.917999 208.067993 10.479 END IONS BEGIN IONS SCANS=152 PEPMASS=263.237 CHARGE=0 COLLISION_ENERGY=0.0 57.07 97.294998 59.049 95.496002 67.054001 269.975006 81.07 275.351013 85.064003 79.762001 95.078003 316.09201 121.064003 75.793999 149.059006 20.761 173.494995 49.352001 179.070007 536.870972 195.065002 122.879997 END IONS BEGIN IONS SCANS=153 PEPMASS=265.10699 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 73.556999 69.07 166.602005 79.054001 33.115002 91.054001 27.85 121.028 46.974998 123.043999 72.977997 165.054001 90.613998 167.033005 163.863998 177.054001 101.260002 189.054001 55.637001 193.048996 167.548996 END IONS BEGIN IONS SCANS=154 PEPMASS=265.10699 CHARGE=1 COLLISION_ENERGY=0.0 59.049 76.310997 69.07 57.629002 79.054001 66.839996 85.064003 53.778 97.064003 207.117004 123.043999 291.09201 151.074997 20.298 167.033005 25.332001 181.085007 53.817001 193.048996 27.229 217.121994 31.129999 235.132004 32.812 END IONS BEGIN IONS SCANS=155 PEPMASS=265.14301 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 109.68 57.07 617.145996 59.049 1574.286011 85.064003 1124.166016 121.064003 263.114014 123.051003 227.572006 151.074997 331.888 179.070007 394.493011 181.085007 1317.425049 217.121994 50.497002 235.132004 103.138 237.110992 2.266 239.979004 0.171 END IONS BEGIN IONS SCANS=156 PEPMASS=265.14301 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 136.468002 59.049 147.490005 79.054001 153.768997 91.054001 260.130005 101.058998 347.309998 135.080002 529.63501 165.089996 910.077026 173.496994 88.732002 179.070007 119.513 181.085007 86.094002 219.136993 9.977 END IONS BEGIN IONS SCANS=157 PEPMASS=265.25299 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 222.494003 67.054001 117.736 69.07 207.445999 81.07 135.681 83.084999 88.289001 95.084999 125.398003 149.132004 33.993999 163.147995 23.278 173.5 36.317001 243.832993 9.368 END IONS BEGIN IONS SCANS=158 PEPMASS=267.086 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 41.297001 87.007004 42.5 91.054001 46.014999 109.064003 59.883999 121.064003 68.257004 123.080002 46.611 135.080002 108.237 151.074997 146.712997 181.085007 316.817993 192.910995 38.819 END IONS BEGIN IONS SCANS=159 PEPMASS=267.12299 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 23.080999 59.049 19.478001 67.054001 58.32 91.054001 25.122999 95.084999 473.453003 127.038002 160.117004 135.080002 68.140999 165.091003 136.865005 173.496994 26.174999 223.132996 4.338 225.112 4.909 END IONS BEGIN IONS SCANS=160 PEPMASS=267.159 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 80.640999 59.049 51.679001 79.054001 143.076996 91.054001 235.330994 105.069 89.987999 135.080002 192.104996 137.095993 90.376999 165.091003 694.767029 173.498001 137.087006 188.082993 52.355999 219.138 0.309 221.154007 0.373 231.136993 73.646004 END IONS BEGIN IONS SCANS=161 PEPMASS=267.159 CHARGE=1 COLLISION_ENERGY=0.0 91.054001 91.115997 95.049004 93.338997 105.069 131.061005 109.064003 94.962997 119.084999 163.858002 135.080002 87.739998 191.106003 85.452003 203.143005 88.388 231.136993 164.082993 END IONS BEGIN IONS SCANS=162 PEPMASS=267.159 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 144.518005 68.997002 66.352997 81.069 74.966003 95.084999 68.763 111.007004 71.230003 127.038002 496.058014 167.106003 23.725 173.496002 38.327999 233.153 16.061001 END IONS BEGIN IONS SCANS=163 PEPMASS=268.11801 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 24.077 81.07 29.174 83.012001 23.705999 91.054001 12.377 104.07 19.322001 109.064003 46.200001 148.729996 5.935 165.054001 813.403015 173.501007 9.716 191.182999 2.667 202.916 2.611 END IONS BEGIN IONS SCANS=164 PEPMASS=269.13599 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 46.161999 57.07 55.938999 79.054001 53.990002 81.069 81.758003 95.084999 58.498001 105.069 76.913002 119.084999 54.074001 148.729996 126.245003 173.494995 143.772003 181.119003 80.545998 207.134995 137.220993 233.153 84.880997 END IONS BEGIN IONS SCANS=165 PEPMASS=271.09601 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 209.960999 67.054001 26.156 79.054001 176.406998 81.07 153.692001 95.060997 92.125999 148.731995 77.435997 160.050995 87.264999 173.494003 276.942993 188.046005 232.804001 201.054001 218.401993 225.089996 118.863998 END IONS BEGIN IONS SCANS=166 PEPMASS=271.13 CHARGE=1 COLLISION_ENERGY=0.0 51.449001 44.243 58.870998 43.405998 79.667999 46.278 84.475998 48.339001 97.584999 44.396999 112.331001 51.169998 148.731003 374.11499 173.498001 302.821014 234.673004 45.233002 END IONS BEGIN IONS SCANS=167 PEPMASS=271.16901 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 29.826 67.054001 107.148003 79.054001 122.883003 91.054001 241.755005 129.069 311.457001 143.085007 189.973999 155.085007 66.848999 157.100998 276.877014 169.100998 271.88501 173.095001 68.906998 211.147003 46.115002 225.162994 142.600006 END IONS BEGIN IONS SCANS=168 PEPMASS=272.20099 CHARGE=1 COLLISION_ENERGY=0.0 61.428001 25.267 67.054001 29.395 84.959999 27.973 86.662003 27.246 92.374001 27.507999 113.911003 29.521 136.074997 485.587006 148.733002 176.106003 173.496994 171.397003 END IONS BEGIN IONS SCANS=169 PEPMASS=273.07599 CHARGE=1 COLLISION_ENERGY=0.0 52.623001 41.111 55.018002 19.73 68.267998 21.527 68.997002 77.416 71.797997 20.319 72.240997 24.700001 115.054001 346.216003 128.061996 551.585999 148.731003 118.047997 169.063995 505.752991 184.050995 1017.156982 199.074997 758.887024 212.046005 348.437012 END IONS BEGIN IONS SCANS=170 PEPMASS=273.112 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 677.093994 69.000999 257.053009 79.054001 1482.21106 81.07 3745.229004 91.054001 274.352997 105.07 729.78302 149.059006 844.065979 175.039001 956.526978 177.054001 2179.032959 189.054001 1458.003052 193.048996 1986.218018 205.048996 1197.68103 END IONS BEGIN IONS SCANS=171 PEPMASS=273.146 CHARGE=1 COLLISION_ENERGY=0.0 46.789001 46.758999 50.084 46.674999 53.459999 48.577999 57.318001 52.946999 70.699997 49.873001 73.692001 54.062 112.399002 55.313999 148.731995 367.165009 173.498993 278.626007 END IONS BEGIN IONS SCANS=172 PEPMASS=273.146 CHARGE=1 COLLISION_ENERGY=0.0 48.964001 102.345001 60.728001 108.108002 70.912003 122.459 81.07 256.709015 94.718002 102.920998 99.009003 111.384003 139.225998 96.841003 END IONS BEGIN IONS SCANS=173 PEPMASS=273.146 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 199.279007 79.054001 467.083008 81.069 1071.582031 91.054001 138.138 105.069 187.026993 117.069 59.626999 173.498001 951.164001 175.037994 238.337006 177.054001 393.195007 189.054001 151.063004 193.048996 348.596985 205.048996 223.285004 END IONS BEGIN IONS SCANS=174 PEPMASS=273.185 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 84.171997 67.054001 109.342003 79.054001 205.598007 81.07 370.928009 91.054001 196.561996 105.07 173.352005 131.085007 134.792007 177.054001 170.468994 189.054001 46.896999 193.048996 246.647003 205.048996 59.185001 237.162994 27.129999 END IONS BEGIN IONS SCANS=175 PEPMASS=274.14401 CHARGE=1 COLLISION_ENERGY=0.0 46.706001 28.035999 57.07 42.452 70.065002 33.769001 88.075996 44.464001 98.597 31.615999 106.085999 28.319 145.848999 26.188 163.061996 81.107002 164.414993 25.065001 173.498001 256.484985 206.080994 379.582001 219.664001 22.915001 END IONS BEGIN IONS SCANS=176 PEPMASS=274.21701 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 39.488998 70.065002 84.143997 91.054001 186.557007 93.07 245.658005 96.081001 38.740002 146.095993 409.205994 154.158005 288.937012 173.496994 465.790985 174.126999 141.785004 204.173996 46.285 END IONS BEGIN IONS SCANS=177 PEPMASS=274.27399 CHARGE=0 COLLISION_ENERGY=0.0 57.07 208.348007 70.065002 426.506012 88.074997 480.428009 91.054001 105.609001 105.069 88.722 106.085999 113.776001 149.059006 52.896 173.5 122.432999 177.054001 43.339001 203.106003 19.459999 206.643005 3.068 212.235992 4.452 230.246994 18.622 END IONS BEGIN IONS SCANS=178 PEPMASS=275.091 CHARGE=1 COLLISION_ENERGY=0.0 52.151001 22.487 55.054001 114.510002 67.054001 38.124001 91.054001 34.029999 105.07 40.595001 123.043999 39.557999 151.037994 51.221001 173.022995 152.251999 173.494995 246.319 191.033005 45.333 219.063995 24.677 221.044006 160.621994 END IONS BEGIN IONS SCANS=179 PEPMASS=275.091 CHARGE=0 COLLISION_ENERGY=0.0 81.032997 83.749001 91.054001 163.951996 105.07 110.924004 145.100998 83.497002 158.072006 119.952003 173.095993 177.544006 201.089996 71.109001 203.106003 189.272995 END IONS BEGIN IONS SCANS=180 PEPMASS=275.12799 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 47.405998 81.07 58.578999 91.054001 75.888 93.07 49.625 105.069 90.321999 129.069 50.978001 173.498001 200.141998 189.089996 123.359001 203.070007 38.912998 219.100998 114.291 233.117004 63.240002 END IONS BEGIN IONS SCANS=181 PEPMASS=275.12799 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 170.899994 70.065002 56.221001 79.054001 204.244003 81.07 381.449005 82.072998 61.937 107.084999 63.693001 151.037994 321.57901 152.042007 94.771004 177.054001 83.841003 178.057007 66.278999 181.048996 70.848 247.132004 62.987 END IONS BEGIN IONS SCANS=182 PEPMASS=275.20099 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 674.458984 79.054001 997.562012 91.054001 1452.803955 93.07 1001.205994 105.069 1185.887939 119.084999 642.359985 147.115997 481.450989 149.089005 408.576996 173.498001 261.890991 215.179001 101.945 231.100998 18.917999 233.044006 15.738 239.179001 213.710999 247.132004 36.208 END IONS BEGIN IONS SCANS=183 PEPMASS=276.16 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 5.03 70.065002 149.367996 91.054001 13.11 93.07 5.499 121.064003 13.055 122.023003 39.944 146.059998 41.592999 178.048996 108.119003 192.065002 48.021 193.072998 91.679001 206.080994 35.042 208.095993 411.619995 END IONS BEGIN IONS SCANS=184 PEPMASS=276.23199 CHARGE=0 COLLISION_ENERGY=0.0 55.018002 385.135986 67.054001 272.294006 68.049004 249.378998 69.07 463.729004 70.065002 5755.068848 112.074997 252.190002 124.074997 477.048004 136.074997 874.984985 173.498001 1950.953979 192.020996 27.957001 193.052994 44.978001 208.095993 47.849998 230.190002 11.718 248.237 533.442017 250.0 3.76 END IONS BEGIN IONS SCANS=185 PEPMASS=276.23199 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 152.569 79.054001 163.630005 81.050003 258.782013 93.07 152.632996 95.049004 96.185997 147.115997 38.661999 151.110992 58.227001 173.494995 38.888 231.210007 12.923 235.167999 16.375 241.194 11.126 END IONS BEGIN IONS SCANS=186 PEPMASS=277.07101 CHARGE=1 COLLISION_ENERGY=0.0 57.033001 23.388 67.054001 24.034 85.028 129.960999 93.07 23.65 105.069 32.784 161.059006 61.723999 165.054001 68.778999 173.498001 60.681999 175.074997 74.098999 185.059006 62.455002 203.070007 115.142998 231.065002 192.535004 249.074997 130.766006 END IONS BEGIN IONS SCANS=187 PEPMASS=277.10699 CHARGE=0 COLLISION_ENERGY=0.0 71.049004 120.972 91.054001 209.306 95.049004 149.636002 99.043999 292.833008 121.064003 312.036987 136.050995 134.285004 151.074997 111.218002 173.496994 97.379997 179.070007 2176.698975 231.076996 33.278999 249.074997 9.16 END IONS BEGIN IONS SCANS=188 PEPMASS=277.10699 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 124.056999 79.054001 26.726 83.049004 154.912003 91.054001 154.347 119.084999 84.782997 121.064003 69.822998 147.080002 244.513 177.054001 91.569 195.065002 378.627991 205.121994 460.200989 207.065002 135.190002 219.100998 10.595 END IONS BEGIN IONS SCANS=189 PEPMASS=277.10699 CHARGE=0 COLLISION_ENERGY=0.0 57.07 123.441002 59.049 254.524994 79.054001 28.639 85.064003 162.589996 91.054001 22.417 93.07 31.353001 150.031006 17.601 173.496994 197.016998 187.466003 10.403 193.048004 152.013 END IONS BEGIN IONS SCANS=190 PEPMASS=277.21701 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 124.323997 79.054001 73.186996 83.049004 139.445007 91.054001 170.647003 119.084999 84.485001 147.080002 244.869995 177.054001 100.894997 195.065002 320.122009 205.121994 397.505005 207.065002 262.019989 END IONS BEGIN IONS SCANS=191 PEPMASS=277.216 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 2348.180908 79.054001 2804.050049 81.07 2397.449951 91.054001 1551.588013 93.07 3344.613037 135.110001 815.554993 173.496994 739.258972 179.082993 537.966003 207.134995 249.427002 217.188004 360.574005 241.195007 227.645004 END IONS BEGIN IONS SCANS=192 PEPMASS=278.10999 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 46.792 56.056999 19.783001 83.049004 58.939999 84.052002 24.275 91.054001 45.261002 92.056999 40.308998 120.087997 29.031 147.080002 47.152 148.082993 98.783997 195.065002 72.069 196.067993 131.367996 206.125 222.628006 207.065002 43.951 208.067993 119.656998 END IONS BEGIN IONS SCANS=193 PEPMASS=278.24799 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 289.798004 70.065002 7790.039062 79.054001 211.147003 81.069 121.683998 96.069 146.860001 136.106003 83.466003 148.729996 81.092003 169.932007 59.613998 173.498001 666.247986 193.048996 19.893 213.927002 95.366997 242.199997 17.386999 END IONS BEGIN IONS SCANS=194 PEPMASS=279.12299 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 1124.043945 67.054001 813.291992 81.07 838.992981 91.054001 1262.738037 101.058998 1051.735962 109.064003 836.083984 151.074997 965.702026 179.070007 2057.167969 181.085007 1264.009033 195.065002 3324.353027 207.065002 986.799988 217.121994 591.309021 219.067993 1654.479004 END IONS BEGIN IONS SCANS=195 PEPMASS=279.12299 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 78.087997 85.065002 55.556999 91.054001 61.243999 92.056999 55.799999 109.065002 38.105999 122.068001 32.417 195.065002 88.648003 196.067993 175.528 208.067993 115.585999 218.125 77.660004 220.067993 188.988007 END IONS BEGIN IONS SCANS=196 PEPMASS=279.23199 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 2223.674072 79.054001 969.088989 81.07 2246.466064 93.07 1173.911987 95.084999 1614.817017 107.084999 570.005005 149.056 465.299988 165.126999 108.139999 173.498001 435.161987 179.070007 481.049988 219.210007 168.526001 223.074997 73.460999 243.210007 184.203995 END IONS BEGIN IONS SCANS=197 PEPMASS=279.25101 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 43.042999 67.054001 102.882004 70.065002 1138.572021 71.068001 341.704987 81.07 112.563004 95.084999 89.181 173.496994 69.578003 179.070007 44.868 219.056 7.86 223.074997 12.499 251.070007 1.561 END IONS BEGIN IONS SCANS=198 PEPMASS=279.25101 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 56.999001 85.065002 53.984001 91.054001 74.331001 109.065002 45.816002 121.065002 43.395 151.074997 36.342999 177.054001 47.16 195.065002 177.960007 207.065002 110.904999 217.121994 64.339996 219.065002 194.197006 END IONS BEGIN IONS SCANS=199 PEPMASS=280.00299 CHARGE=1 COLLISION_ENERGY=0.0 55.933998 384.631989 56.942001 12.877 67.054001 18.712999 81.07 52.805 91.054001 151.835007 122.071999 34.243999 148.729996 78.488998 151.992004 20.76 166.007004 88.521004 173.496994 107.999001 224.011993 238.837006 226.028 128.959 235.005005 567.172974 END IONS BEGIN IONS SCANS=200 PEPMASS=280.26401 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 548.419006 70.064003 8054.453125 81.07 276.246002 82.065002 430.618988 96.080002 668.624023 100.074997 538.289978 173.496994 675.45697 179.070007 118.738998 180.072998 25.176001 196.067993 73.109001 208.067993 48.459999 220.067993 94.536003 258.053009 2.254 END IONS BEGIN IONS SCANS=201 PEPMASS=281.10199 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 16.634001 67.054001 18.188 71.049004 332.738007 95.068001 25.357 123.043999 30.983 161.059006 45.216 165.054001 117.106003 176.046005 34.988998 193.048996 64.318001 199.074997 53.678001 217.085007 95.126999 235.095993 82.616997 245.080002 83.047997 END IONS BEGIN IONS SCANS=202 PEPMASS=281.138 CHARGE=0 COLLISION_ENERGY=0.0 57.07 1285.253052 59.049 3949.437012 70.065002 1512.472046 91.054001 2045.720947 95.066002 1409.521973 121.064003 3429.969971 123.080002 1901.364014 151.074997 912.213989 173.496994 2007.057983 179.070007 14501.947266 181.076996 386.299011 219.097 10.771 235.033005 1.65 END IONS BEGIN IONS SCANS=203 PEPMASS=281.138 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 87.169998 70.065002 319.144012 71.068001 84.436996 82.065002 103.466003 96.081001 124.329002 100.075996 150.048996 173.496994 17.790001 179.070007 109.126999 195.065002 4.487 END IONS BEGIN IONS SCANS=204 PEPMASS=281.138 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 106.245003 57.033001 18.115 73.064003 64.821999 101.058998 367.458008 109.064003 131.0 121.064003 149.442993 151.074997 186.431 153.089996 113.619003 179.070007 50.57 181.085007 735.252991 END IONS BEGIN IONS SCANS=205 PEPMASS=281.24799 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 349.885986 67.054001 212.841995 69.07 308.79599 81.07 249.404007 83.084999 186.764008 95.084999 245.373001 161.132004 18.195 173.498001 267.511993 175.147995 18.757 179.070007 99.439003 225.102005 33.215 238.108994 9.817 END IONS BEGIN IONS SCANS=206 PEPMASS=281.267 CHARGE=0 COLLISION_ENERGY=0.0 57.07 41.962002 59.049 118.435997 70.065002 66.844002 91.054001 52.762001 121.064003 96.531998 123.080002 51.916 149.059006 20.330999 151.074997 29.388 173.494003 21.239 179.070007 496.569 243.158005 4.019 END IONS BEGIN IONS SCANS=207 PEPMASS=282.142 CHARGE=0 COLLISION_ENERGY=0.0 57.07 41.374001 59.049 127.594002 91.054001 39.768002 121.064003 70.071999 122.068001 49.778999 123.080002 32.016998 151.074997 37.325001 179.070007 207.373993 180.072998 394.696991 END IONS BEGIN IONS SCANS=208 PEPMASS=282.24301 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 48.438999 67.054001 63.693001 98.059998 119.764999 112.074997 61.515999 113.083 92.536003 120.080002 138.384003 134.095993 91.481003 173.498001 111.997002 180.072998 45.875 198.738998 17.747999 232.205002 41.622002 END IONS BEGIN IONS SCANS=209 PEPMASS=283.04901 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 22.808001 56.964001 187.248993 81.069 17.610001 84.959 1220.744995 102.970001 174.281006 121.064003 18.896 148.731995 52.159 151.074997 18.702 173.494995 102.807999 181.085007 151.653 END IONS BEGIN IONS SCANS=210 PEPMASS=283.15399 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 31.403 57.07 201.608994 59.049 530.05603 109.065002 485.420013 121.064003 517.559998 123.080002 197.639008 135.080002 404.734009 151.074997 628.049988 153.091003 323.457001 181.085007 3566.705078 208.570007 1.059 215.630997 0.951 226.341995 1.784 232.662994 2.515 END IONS BEGIN IONS SCANS=211 PEPMASS=283.263 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 313.471008 57.07 351.43399 69.07 299.007996 81.07 178.375 83.084999 187.983002 95.084999 178.360992 149.132004 29.843 163.147995 26.841999 173.498001 268.889008 181.039993 61.113998 END IONS BEGIN IONS SCANS=212 PEPMASS=284.258 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 94.401001 80.049004 78.754997 98.059998 209.270996 112.074997 79.527 113.083 156.210007 173.496994 123.745003 208.205002 14.275 232.205994 22.83 234.220993 156.457993 END IONS BEGIN IONS SCANS=213 PEPMASS=284.29501 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 86.129997 57.07 205.979996 69.07 76.781998 83.084999 45.991001 88.074997 203.408997 102.091003 107.058998 173.498001 252.018005 207.112 22.629999 END IONS BEGIN IONS SCANS=214 PEPMASS=285.10999 CHARGE=1 COLLISION_ENERGY=0.0 57.935001 68.759003 59.208 17.417 69.987 19.143999 74.936996 119.706001 79.898003 18.525 115.963997 155.815994 116.972 116.633003 155.572998 18.766001 173.496002 756.742981 210.882996 191.087997 217.046997 192.912994 228.893997 35.355999 233.899002 192.632996 END IONS BEGIN IONS SCANS=215 PEPMASS=286.10699 CHARGE=1 COLLISION_ENERGY=0.0 47.957001 9.277 51.022999 19.414 56.276001 7.818 78.032997 242.869003 96.043999 60.194 106.028 520.200012 148.733002 49.504002 173.496002 47.112 179.070007 26.48 186.494995 8.951 199.470001 8.181 END IONS BEGIN IONS SCANS=216 PEPMASS=287.09201 CHARGE=0 COLLISION_ENERGY=0.0 54.151001 23.938 55.047001 371.17099 60.402 19.834 83.049004 24.247 91.054001 25.775999 95.072998 112.094002 148.731995 117.758003 173.494995 266.903992 175.037994 495.575012 201.054001 1443.64502 203.033005 221.748993 229.048996 497.959015 241.061005 26.280001 END IONS BEGIN IONS SCANS=217 PEPMASS=287.091 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 34.280998 91.054001 17.764999 93.07 18.045 115.054001 19.299999 135.042999 24.223 137.022995 262.321014 163.037994 24.865 173.496994 83.130997 191.033005 138.561005 203.033005 26.923 219.028 220.716995 241.085007 42.706001 245.044006 87.163002 END IONS BEGIN IONS SCANS=218 PEPMASS=287.09201 CHARGE=1 COLLISION_ENERGY=0.0 69.069 114.452003 91.054001 68.847 93.069 90.376999 95.049004 48.833 121.064003 168.255997 167.033005 35.747002 173.494995 47.191002 193.048996 133.477997 201.054001 164.832001 203.070007 50.398998 243.100998 46.001999 END IONS BEGIN IONS SCANS=219 PEPMASS=287.12601 CHARGE=1 COLLISION_ENERGY=0.0 48.008999 41.749001 57.591999 42.042 59.93 45.007999 86.059998 48.401001 100.075996 83.884003 119.259003 39.490002 125.322998 41.841 137.022995 44.650002 173.498001 238.804993 197.845993 43.493 219.061996 80.197998 230.889999 61.860001 235.895004 52.688 263.889008 72.154999 269.079987 63.735001 END IONS BEGIN IONS SCANS=220 PEPMASS=288.095 CHARGE=0 COLLISION_ENERGY=0.0 48.744999 18.777 56.414001 18.17 73.333 18.517 91.249001 18.823 100.074997 29.665001 103.690002 21.959 113.135002 21.643999 148.727005 158.261993 173.496002 304.747986 201.054001 250.257004 202.057007 680.598022 218.973007 149.626007 230.052002 65.583 236.983002 60.339001 END IONS BEGIN IONS SCANS=221 PEPMASS=288.29001 CHARGE=0 COLLISION_ENERGY=0.0 57.07 1018.067017 70.065002 1089.646973 71.084999 355.822998 85.100998 129.634995 88.074997 1521.034058 106.085999 1183.771973 148.729996 49.884998 150.871994 14.013 173.496994 458.688995 197.983002 8.108 226.251999 11.239 230.141006 7.178 240.582001 7.553 END IONS BEGIN IONS SCANS=222 PEPMASS=289.10699 CHARGE=0 COLLISION_ENERGY=0.0 55.018002 65.182999 85.013 244.912003 91.031998 106.259003 97.065002 187.082001 173.498993 449.363007 175.074997 395.283997 185.059006 250.757004 203.070007 1042.751953 231.065002 844.367981 243.100998 217.852997 249.074997 199.108994 END IONS BEGIN IONS SCANS=223 PEPMASS=289.10699 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 12.926 68.997002 17.563999 97.065002 46.062 98.068001 25.351999 105.07 22.083 106.072998 19.476 162.063004 39.932999 176.078003 88.776001 186.063004 74.831001 203.070007 81.891998 204.072998 241.039001 231.065002 69.980003 232.067993 260.088013 END IONS BEGIN IONS SCANS=224 PEPMASS=289.10699 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 74.356003 69.032997 132.175995 91.054001 257.902008 93.07 434.153015 95.052002 262.544006 121.064003 866.265991 163.046005 267.110992 167.033005 268.287994 177.054001 188.996002 205.048996 981.072021 233.044006 149.541 243.100998 153.75 247.059998 95.341003 END IONS BEGIN IONS SCANS=225 PEPMASS=289.10699 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 93.716003 57.002998 279.334991 79.054001 83.238998 97.065002 232.785004 161.059006 282.286011 173.496994 170.059998 187.046997 291.510986 189.054001 274.503998 193.048996 382.785004 233.067993 272.584991 243.100998 176.341995 247.059998 95.790001 END IONS BEGIN IONS SCANS=226 PEPMASS=289.10699 CHARGE=1 COLLISION_ENERGY=0.0 57.558998 26.146 60.007 25.034 61.585999 23.837999 79.823997 27.743 86.196999 24.355 114.153999 25.861 142.559998 27.165001 173.496994 366.062012 200.078003 106.125999 202.057007 79.232002 218.089005 107.092003 246.082993 89.232002 262.114014 48.386002 END IONS BEGIN IONS SCANS=227 PEPMASS=289.14099 CHARGE=0 COLLISION_ENERGY=0.0 53.037998 28.913 55.054001 19.105 79.054001 28.496 81.032997 69.902 83.049004 22.1 97.064003 31.747999 153.069 56.706001 161.059006 59.158001 176.046005 74.283997 199.074997 127.097 201.054001 198.845001 217.085007 108.592003 245.080002 111.775002 261.112 63.278 END IONS BEGIN IONS SCANS=228 PEPMASS=289.14099 CHARGE=1 COLLISION_ENERGY=0.0 59.530998 64.183998 73.969002 58.540001 85.060997 59.796001 90.975998 81.785004 97.064003 67.176003 108.114998 56.962002 173.494995 499.949005 193.451996 54.317001 232.108002 57.290001 END IONS BEGIN IONS SCANS=229 PEPMASS=289.14099 CHARGE=0 COLLISION_ENERGY=0.0 50.727001 32.952 60.801998 36.306999 74.297997 36.658001 79.054001 70.292 81.069 137.822998 90.975998 53.233002 148.731995 128.938004 163.039001 45.824001 173.494995 187.113998 177.054001 46.766998 205.048996 54.046001 233.080994 35.818001 237.908005 42.110001 243.100998 54.044998 END IONS BEGIN IONS SCANS=230 PEPMASS=289.14099 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 35.018002 67.054001 29.407 72.285004 49.188 79.054001 48.203999 84.959 29.794001 91.018997 154.050003 135.117004 24.989 145.063995 23.297001 163.074997 28.131001 173.498001 861.546021 202.059006 68.963997 203.089005 51.459999 220.070007 1273.136963 221.078995 1114.838013 END IONS BEGIN IONS SCANS=231 PEPMASS=289.17999 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 126.553001 79.054001 160.936996 91.054001 295.903015 105.07 160.755005 129.070007 149.807999 131.085007 272.335999 145.100998 133.136002 173.095993 125.292 187.110992 104.941002 191.106003 161.921997 225.162994 72.519997 235.147995 21.503 253.158005 129.419998 END IONS BEGIN IONS SCANS=232 PEPMASS=290.21201 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 438.300995 79.054001 225.475998 81.069 321.713989 86.059998 386.352997 93.07 352.878998 136.074997 372.588989 146.095993 117.486 170.153 63.854 173.496994 902.505981 177.162994 118.469002 205.158005 83.827003 244.205002 69.968002 246.223007 14.621 254.190002 5.526 260.200012 94.467003 END IONS BEGIN IONS SCANS=233 PEPMASS=291.12299 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 1744.680054 67.054001 2040.552002 79.054001 1001.27002 81.065002 7112.312012 95.084999 5351.25 123.061996 6006.564941 167.033005 3559.158936 177.054001 1870.803955 189.054001 949.067993 193.048996 2412.958984 195.028 1098.347046 205.048996 1255.189941 245.117004 1005.39502 255.115005 166.179993 END IONS BEGIN IONS SCANS=234 PEPMASS=291.12299 CHARGE=1 COLLISION_ENERGY=0.0 81.07 85.567001 85.028 48.959 95.084999 110.926003 121.064003 55.330002 123.080002 54.978001 139.037994 248.0 153.089996 209.656006 173.494003 51.228001 193.048996 58.785 195.028 25.906 205.048996 23.947001 END IONS BEGIN IONS SCANS=235 PEPMASS=291.12299 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 47.453999 91.054001 85.461998 99.043999 48.450001 105.069 88.641998 119.084999 53.587002 145.063995 78.747002 158.072006 62.165001 173.063004 209.964996 203.106003 110.274002 219.065002 84.154999 221.044006 65.649002 232.072006 65.450996 END IONS BEGIN IONS SCANS=236 PEPMASS=291.12299 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 56.428001 81.069 114.147003 82.072998 70.683998 95.084999 144.75 96.087997 109.019997 123.043999 80.627998 124.083 74.499001 167.033005 66.257004 173.498993 86.18 178.057007 56.235001 193.048996 42.786999 194.052002 64.237999 246.119995 24.052999 256.104004 10.094 END IONS BEGIN IONS SCANS=237 PEPMASS=291.19601 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 143.291 67.054001 222.149002 79.054001 204.113998 81.07 433.959991 95.084999 488.002014 123.063004 529.401978 167.033997 257.865997 177.054001 158.001999 189.054001 111.370003 193.048996 201.792999 195.028 100.607002 205.048996 113.356003 245.117004 36.088001 END IONS BEGIN IONS SCANS=238 PEPMASS=292.15399 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 47.146 67.054001 49.012001 81.069 101.160004 95.084999 115.995003 96.087997 92.362 123.060997 135.839005 124.083 64.358002 168.037003 58.391998 194.052002 56.370998 206.080994 141.179001 224.091003 93.269997 END IONS BEGIN IONS SCANS=239 PEPMASS=292.16299 CHARGE=1 COLLISION_ENERGY=0.0 56.671001 45.353001 65.250999 50.575001 72.794998 62.685001 116.713997 45.751999 123.114998 45.77 130.195999 50.179001 153.451996 59.106998 173.498001 417.753998 201.955002 56.966 242.574997 59.089001 270.523987 55.113998 271.067993 51.654999 END IONS BEGIN IONS SCANS=240 PEPMASS=292.19101 CHARGE=1 COLLISION_ENERGY=0.0 69.07 171.802994 79.054001 79.992996 81.07 20.108999 91.054001 98.317001 107.084999 66.753998 135.080002 322.834991 148.733002 18.115 165.091003 680.778015 173.496994 40.332001 192.110001 18.604 223.119995 3.846 224.128006 338.466003 233.153 91.087997 END IONS BEGIN IONS SCANS=241 PEPMASS=292.19101 CHARGE=1 COLLISION_ENERGY=0.0 54.168999 9.033 55.966999 3.934 63.111 4.32 69.07 146.729996 91.054001 6.599 95.07 10.613 121.064003 11.82 173.498001 115.553001 175.098999 248.123001 176.070007 154.550003 179.070007 268.80899 191.093994 570.367981 206.117004 1410.855957 END IONS BEGIN IONS SCANS=242 PEPMASS=292.22699 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 131.977997 70.065002 67.686996 91.054001 154.675995 93.07 198.001007 136.074997 117.543999 146.095993 347.053986 154.158005 259.845001 173.494003 40.089001 174.126999 156.973999 204.173996 46.151001 244.205002 198.526001 246.220993 2145.689941 256.204987 17.080999 END IONS BEGIN IONS SCANS=243 PEPMASS=292.22699 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 105.179001 81.069 290.187988 86.059998 147.181 95.084999 158.968002 138.091003 88.367996 142.085999 399.68399 173.496994 395.510986 178.057007 12.387 203.209 14.328 236.167007 14.984 238.296997 9.445 246.220993 22.975 264.230988 18.642 END IONS BEGIN IONS SCANS=244 PEPMASS=292.26401 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 105.882004 80.049004 74.482002 84.080002 303.032013 98.059998 424.730011 112.074997 67.536003 113.083 255.834 148.731003 84.601997 173.498001 388.881989 226.651993 39.687 227.811005 33.637001 END IONS BEGIN IONS SCANS=245 PEPMASS=293.10199 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 59.562 71.049004 43.653999 91.054001 58.763 99.043999 58.783001 105.07 72.306 145.063995 51.703999 158.072006 49.694 173.057999 211.173996 195.065002 73.5 203.106003 87.928001 221.044006 84.025002 247.095993 148.906006 END IONS BEGIN IONS SCANS=246 PEPMASS=293.10199 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 16.684 70.065002 658.716003 81.07 22.671 91.054001 22.097 92.056999 18.796 148.735001 40.389999 173.498993 45.394001 174.098999 22.677999 204.110001 34.051998 220.067993 27.409 232.095993 29.518999 248.098999 41.299 END IONS BEGIN IONS SCANS=247 PEPMASS=293.10199 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 39.935001 79.054001 46.113998 81.069 48.161999 91.054001 86.018997 99.043999 48.866001 109.064003 94.917 162.031006 38.481998 165.054001 55.790001 173.498993 39.570999 195.065002 396.855011 229.085007 28.667999 247.095993 40.153 257.079987 36.467999 END IONS BEGIN IONS SCANS=248 PEPMASS=293.138 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 380.612 56.056999 47.007 81.069 206.960999 123.043999 303.511993 124.046997 74.971001 125.096001 181.317993 167.033005 160.296005 177.054001 123.508003 193.048996 55.285 194.052002 49.438999 195.065002 44.914001 248.136002 15.654 257.117004 14.535 END IONS BEGIN IONS SCANS=249 PEPMASS=293.13901 CHARGE=1 COLLISION_ENERGY=0.0 59.049 37.534 79.054001 52.445999 91.054001 71.558998 95.049004 47.692001 103.054001 76.564003 105.07 85.788002 135.080002 75.357002 163.074997 172.056 191.070007 291.661011 193.085007 70.233002 209.080002 19.111 END IONS BEGIN IONS SCANS=250 PEPMASS=293.172 CHARGE=1 COLLISION_ENERGY=0.0 48.84 47.691002 55.054001 41.514 67.054001 550.427979 81.069 578.903992 95.081001 522.565979 97.026001 185.317993 123.748001 28.500999 148.729004 44.858002 173.498001 1378.890015 193.048996 32.080002 201.054001 67.102997 211.862 26.275 220.839005 30.712999 242.791 23.278999 END IONS BEGIN IONS SCANS=251 PEPMASS=293.21201 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 958.729004 79.054001 998.935974 81.061996 1704.267944 91.054001 895.197021 93.07 970.697998 95.073997 356.997986 165.106003 130.876999 166.093994 37.764 173.498001 385.433014 185.132004 58.894001 225.123993 63.931999 239.179001 234.362 241.201996 17.313999 257.188995 249.410004 END IONS BEGIN IONS SCANS=252 PEPMASS=294.24301 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 229.416 67.054001 473.819 69.069 126.07 70.065002 2659.981934 81.061996 457.177002 95.084999 247.759995 126.091003 45.264999 136.074997 44.285 142.085999 59.598999 173.498001 222.251999 209.044006 43.209999 241.195007 7.953 248.237 19.431 249.240005 54.337002 259.204987 6.48 END IONS BEGIN IONS SCANS=253 PEPMASS=294.24301 CHARGE=0 COLLISION_ENERGY=0.0 55.018002 693.658997 68.049004 172.638 69.069 237.977997 70.065002 93.119003 124.074997 117.098999 136.074997 737.250977 138.061996 37.743999 149.082993 93.850998 173.496994 156.098007 225.524002 10.4 242.869003 8.944 248.235992 410.156006 END IONS BEGIN IONS SCANS=254 PEPMASS=294.27899 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 40.904999 98.059998 165.552002 107.049004 51.868 108.080002 45.692001 112.074997 43.165001 113.083 95.946999 166.156006 19.302 173.496002 367.687012 179.367004 16.565001 188.235992 15.545 216.550995 30.999001 261.976013 17.923 262.252014 88.851997 END IONS BEGIN IONS SCANS=255 PEPMASS=295.11801 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 141.449997 57.033001 68.335999 73.064003 74.537003 101.058998 360.681 102.063004 62.108002 109.064003 33.785999 147.080002 29.474001 195.065002 492.654999 196.067993 209.873001 205.121994 157.188004 206.125 109.197998 207.065002 32.057999 208.067993 29.431999 END IONS BEGIN IONS SCANS=256 PEPMASS=295.22699 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 611.789978 67.054001 1179.399048 79.054001 904.536011 81.063004 1399.704956 91.054001 418.360992 93.069 836.578979 151.110992 353.447998 161.132004 135.964996 173.496994 548.195007 179.141998 326.436005 217.169006 29.434 231.210007 46.716999 235.188995 15.284 241.194 139.460007 249.238007 151.324997 END IONS BEGIN IONS SCANS=257 PEPMASS=295.22699 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 74.042999 73.065002 33.993 83.049004 39.627998 91.054001 47.761002 101.059998 196.147003 109.065002 48.841999 147.080002 42.242001 165.054001 29.434999 195.065002 303.541992 205.121994 121.863998 207.065002 45.283001 249.112 14.158 259.204987 3.062 END IONS BEGIN IONS SCANS=258 PEPMASS=296.22198 CHARGE=0 COLLISION_ENERGY=0.0 49.313 41.646 79.054001 44.313999 81.07 45.511002 93.07 44.134998 105.07 51.676998 148.731003 384.571014 173.498001 398.302002 175.110992 158.962997 210.365997 29.004 215.141998 124.617996 233.153 394.410004 237.910995 24.902 END IONS BEGIN IONS SCANS=259 PEPMASS=296.259 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 144.552994 67.054001 404.362 70.065002 5153.978027 96.080002 639.046997 98.059998 480.763 99.068001 992.95697 126.091003 268.233002 173.496994 1064.837036 178.095001 35.346001 209.044006 16.037001 210.046997 15.819 236.235992 18.813999 258.221008 7.961 260.237 130.789993 275.446014 7.191 END IONS BEGIN IONS SCANS=260 PEPMASS=297.133 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 31.968 59.049 120.497002 85.065002 34.292 91.054001 115.705002 109.065002 141.537994 151.074997 31.400999 162.031006 40.891998 165.054001 86.556999 195.065002 918.531006 207.065002 74.530998 217.121994 55.736 219.065002 148.356003 252.166 14.631 END IONS BEGIN IONS SCANS=261 PEPMASS=297.133 CHARGE=1 COLLISION_ENERGY=0.0 81.069 33.448002 109.064003 71.233002 117.054001 129.531006 121.064003 86.424004 151.074997 96.386002 153.089996 61.235001 173.501007 25.156 181.085007 474.03299 207.065002 11.703 240.313004 4.594 256.261993 6.256 END IONS BEGIN IONS SCANS=262 PEPMASS=297.24301 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 462.68399 67.054001 527.351013 69.07 162.205002 71.084999 548.098999 81.07 632.370972 95.084999 440.477997 147.115997 137.975998 163.147995 81.906998 173.498993 284.985992 183.136993 116.386002 243.210007 120.203003 250.936005 5.109 251.237 46.793999 256.263 36.155998 END IONS BEGIN IONS SCANS=263 PEPMASS=298.01401 CHARGE=1 COLLISION_ENERGY=0.0 55.933998 128.009995 56.522999 7.369 70.958 8.69 91.054001 40.499001 121.064003 22.598 122.071999 20.059999 148.729996 23.403 173.494003 32.391998 192.994003 33.172001 208.018005 34.636002 224.011993 68.435997 226.028 47.335999 235.005005 182.544006 251.0 156.309006 252.007004 54.956001 278.994995 139.591003 END IONS BEGIN IONS SCANS=264 PEPMASS=298.27399 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 2231.510986 96.080002 478.507996 98.059998 351.384003 99.067001 861.406006 108.080002 144.309006 148.731003 232.541 164.587006 6.209 173.496002 865.338013 211.386993 5.904 224.102005 5.824 260.237 109.467003 261.23999 8.838 262.252014 404.473999 END IONS BEGIN IONS SCANS=265 PEPMASS=298.27399 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 211.059006 72.080002 119.401001 84.080002 40.226002 96.080002 37.506001 98.059998 32.493 99.067001 70.239998 168.098007 10.608 173.494995 49.952999 182.610992 8.013 194.220993 8.067 238.251999 340.458008 260.235992 11.253 262.252014 35.789001 263.023987 9.53 END IONS BEGIN IONS SCANS=266 PEPMASS=299.12601 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 63.764 79.054001 75.556 81.07 146.740997 93.07 82.830002 95.084999 71.828003 148.733002 278.088013 173.498001 281.192993 END IONS BEGIN IONS SCANS=267 PEPMASS=299.12799 CHARGE=0 COLLISION_ENERGY=0.0 57.304001 1.902 67.268997 2.095 69.07 1.964 72.111 2.089 83.012001 5.17 100.584 2.073 213.089996 41.021 225.089996 124.792 226.061996 55.097 241.085007 219.651001 253.085007 257.891998 268.109009 286.252991 END IONS BEGIN IONS SCANS=268 PEPMASS=299.18301 CHARGE=1 COLLISION_ENERGY=0.0 48.814999 38.591 61.530998 41.444 70.065002 136.449005 71.068001 48.431999 95.084999 50.366001 98.058998 44.286999 148.731995 287.61499 166.856003 37.646 173.494995 243.731995 205.067993 36.455002 235.227997 34.984001 END IONS BEGIN IONS SCANS=269 PEPMASS=300.29001 CHARGE=1 COLLISION_ENERGY=0.0 57.07 222.475006 62.060001 1351.552979 71.084999 85.322998 81.069 49.541 85.100998 16.219999 95.084999 72.792 150.093994 3.955 164.843002 3.488 173.496994 157.473999 178.735992 5.271 225.647003 4.171 239.237 6.581 254.145996 5.109 END IONS BEGIN IONS SCANS=270 PEPMASS=301.10501 CHARGE=1 COLLISION_ENERGY=0.0 70.079002 46.103001 81.07 69.495003 85.289001 42.834999 87.084999 43.605 93.07 45.383999 105.07 52.601002 145.100006 153.751007 162.509003 43.377998 165.819 41.323002 173.496994 371.695007 180.022995 42.941002 252.292007 46.889999 END IONS BEGIN IONS SCANS=271 PEPMASS=301.10501 CHARGE=1 COLLISION_ENERGY=0.0 49.185001 50.598 51.487999 52.723999 81.360001 54.132999 91.054001 68.452003 93.069 57.300999 95.084999 79.143997 173.167007 58.695999 173.496994 456.306 198.192001 57.900002 217.046997 64.746002 END IONS BEGIN IONS SCANS=272 PEPMASS=301.10501 CHARGE=1 COLLISION_ENERGY=0.0 48.063999 37.424999 48.903999 38.158001 52.026001 38.964001 52.580002 42.938 67.054001 49.519001 121.473999 43.327999 124.516998 40.580002 143.628998 37.484001 165.089996 117.372002 173.496994 353.678986 211.074005 45.846001 217.046005 113.787003 225.162003 40.917999 END IONS BEGIN IONS SCANS=273 PEPMASS=301.10501 CHARGE=1 COLLISION_ENERGY=0.0 55.098999 50.858002 63.153999 51.597 80.721001 52.68 81.07 61.847 96.216003 59.701 143.748001 51.705002 173.496994 431.227997 196.820007 38.792999 231.996994 55.632 243.013 50.485001 262.848999 45.491001 END IONS BEGIN IONS SCANS=274 PEPMASS=301.14401 CHARGE=1 COLLISION_ENERGY=0.0 48.082001 64.334999 69.07 51.970001 79.054001 170.235001 84.963997 128.440994 91.054001 307.256012 105.07 150.182999 135.074005 483.769012 148.731003 559.153992 151.074997 729.505981 165.089996 2905.336914 173.496994 2421.048096 211.074997 1386.863037 226.098007 1248.567993 241.121994 1886.267944 254.093002 1279.977051 268.109009 5.25 END IONS BEGIN IONS SCANS=275 PEPMASS=302.306 CHARGE=1 COLLISION_ENERGY=0.0 57.07 121.616997 70.065002 200.699005 71.084999 33.027 88.074997 252.740997 102.091003 65.406998 106.085999 104.924004 148.733002 69.929001 173.496994 98.323997 198.259003 16.125 258.278015 22.156 284.054993 15.051 END IONS BEGIN IONS SCANS=276 PEPMASS=303.08401 CHARGE=1 COLLISION_ENERGY=0.0 59.395 66.554001 80.347 69.885002 81.555 62.655998 115.694 66.977997 118.606003 69.200996 127.226997 68.829002 144.477997 69.100998 173.498001 526.796021 END IONS BEGIN IONS SCANS=277 PEPMASS=303.08401 CHARGE=1 COLLISION_ENERGY=0.0 53.5 28.275 81.018997 69.073997 84.524002 31.191 91.054001 37.986 122.315002 28.440001 173.498001 428.829987 189.016998 25.767 206.992996 30.466 219.061996 262.131012 221.830002 29.393 245.261002 28.447001 END IONS BEGIN IONS SCANS=278 PEPMASS=303.08499 CHARGE=0 COLLISION_ENERGY=0.0 52.102001 40.501999 53.308998 36.089001 72.220001 37.127998 76.619003 39.513 97.867996 43.316002 108.177002 41.525002 133.169006 42.991001 153.052002 49.757999 164.554001 44.428001 173.498993 399.355011 189.985001 41.473 191.031006 65.315002 268.628998 42.896999 268.825989 35.973999 END IONS BEGIN IONS SCANS=279 PEPMASS=303.086 CHARGE=1 COLLISION_ENERGY=0.0 49.820999 31.327 60.537998 33.186001 68.471001 30.205 78.873001 39.348 94.707001 32.481998 111.296997 31.039 165.992996 36.907001 173.498001 451.554993 188.046005 136.175003 189.052994 46.592999 192.143997 35.889999 228.175003 33.188 254.173996 33.075001 END IONS BEGIN IONS SCANS=280 PEPMASS=303.08701 CHARGE=0 COLLISION_ENERGY=0.0 55.453999 36.342999 57.542 32.674999 63.566002 35.272999 90.801003 76.754997 148.731003 265.231995 173.498001 233.945007 175.037994 53.688999 188.046997 66.266998 211.074005 47.348999 221.128998 40.237999 257.079987 73.848999 265.080994 38.386002 END IONS BEGIN IONS SCANS=281 PEPMASS=303.12299 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 39.362 79.054001 38.07 81.069 62.611 95.049004 29.531 107.049004 35.379002 133.028 57.115002 163.037994 222.322998 181.048996 47.895 189.018005 193.931 207.028 104.511002 217.048996 55.578999 243.063995 17.09 257.117004 57.325001 281.261993 7.712 END IONS BEGIN IONS SCANS=282 PEPMASS=303.15701 CHARGE=1 COLLISION_ENERGY=0.0 48.453999 40.576 55.054001 24.898001 57.033001 11.425 82.181 16.813999 105.069 16.455 117.694 16.702999 133.100998 18.159 137.022995 650.508972 173.496994 346.449005 205.011993 96.105003 223.022995 144.343994 251.018005 417.669006 259.130005 135.843002 END IONS BEGIN IONS SCANS=283 PEPMASS=304.155 CHARGE=1 COLLISION_ENERGY=0.0 53.431999 9.221 69.07 90.674004 77.194 13.918 79.054001 58.176998 91.054001 90.375 146.059998 133.042999 162.054001 228.009995 173.498993 250.082993 174.054001 255.707001 177.041 68.572998 192.065002 1240.890991 226.893005 10.292 236.091003 436.237 END IONS BEGIN IONS SCANS=284 PEPMASS=304.19101 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 18.226999 83.049004 81.555 91.054001 77.134003 93.069 106.038002 95.049004 31.625999 146.095993 195.832993 173.498993 70.037003 174.126999 81.342003 175.134995 32.549999 184.132996 66.808998 234.147995 36.890999 258.184998 12.905 262.143005 17.579 274.179993 86.794998 END IONS BEGIN IONS SCANS=285 PEPMASS=304.285 CHARGE=1 COLLISION_ENERGY=0.0 56.049 81.542 57.07 57.556999 58.064999 42.341999 60.043999 21.131001 74.059998 64.367996 88.074997 311.971008 118.085999 53.263 122.081001 32.438999 168.931 3.134 173.496994 56.514999 236.091003 19.177999 256.263 256.55899 END IONS BEGIN IONS SCANS=286 PEPMASS=304.29999 CHARGE=0 COLLISION_ENERGY=0.0 58.064999 150.731003 65.038002 14.222 81.07 3.859 89.839996 4.139 91.054001 499.819 163.039001 6.045 173.496002 37.43 190.020996 9.78 191.057007 17.245001 192.065002 20.124001 212.237 91.347 236.091003 145.257996 END IONS BEGIN IONS SCANS=287 PEPMASS=305.10199 CHARGE=1 COLLISION_ENERGY=0.0 50.263 3.518 53.037998 4.418 55.043999 255.151993 83.049004 64.700996 91.054001 23.118 121.049004 27.247999 147.044006 100.499001 175.037994 655.085999 193.048996 110.572998 201.054001 1163.906006 203.033005 423.621002 229.048996 511.098999 259.096008 488.252991 END IONS BEGIN IONS SCANS=288 PEPMASS=305.10199 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 136.106003 56.056999 42.958 83.049004 32.375 84.052002 12.616 147.042999 28.671 148.046997 34.495998 175.037994 98.396004 176.042007 150.201004 178.057007 49.549 194.052002 42.751999 204.037003 50.683998 259.096008 22.677 260.098999 283.459015 END IONS BEGIN IONS SCANS=289 PEPMASS=305.13599 CHARGE=1 COLLISION_ENERGY=0.0 48.254002 47.814999 51.658001 65.174004 64.889 49.376999 76.283997 520.822998 81.07 86.782997 139.037994 80.974998 173.496994 1652.78894 175.037994 94.292 203.067993 150.214996 220.070007 2245.149902 221.078003 815.755981 237.072998 35.616001 257.114014 703.679016 259.130005 25.16 END IONS BEGIN IONS SCANS=290 PEPMASS=305.13599 CHARGE=1 COLLISION_ENERGY=0.0 69.176003 40.860001 76.808998 35.624001 77.487 31.225 85.917999 31.933001 95.594002 32.916 111.418999 37.566002 149.496994 38.446999 161.326996 33.901001 173.496994 325.192993 195.184998 39.047001 220.070007 46.754002 226.061005 39.124001 241.085007 121.192001 259.095001 48.775002 269.079987 97.443001 END IONS BEGIN IONS SCANS=291 PEPMASS=305.13599 CHARGE=1 COLLISION_ENERGY=0.0 51.061001 31.315001 67.054001 36.353001 81.07 38.948002 105.07 46.490002 109.100998 116.531998 145.100998 58.717999 169.656006 32.194 173.494995 340.552002 178.158005 33.960999 209.998993 31.597 216.070007 35.514 223.132004 167.690002 244.108002 30.136999 END IONS BEGIN IONS SCANS=292 PEPMASS=306.10599 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 4.603 56.792 2.675 68.997002 2.999 71.302002 2.821 74.769997 3.077 113.126999 2.919 116.056999 3.378 173.498001 27.459999 176.042007 3.542 201.054001 175.158997 202.057007 486.485992 229.048996 47.937 230.052002 218.606003 260.098999 18.337 END IONS BEGIN IONS SCANS=293 PEPMASS=306.17001 CHARGE=1 COLLISION_ENERGY=0.0 54.992001 15.411 67.054001 29.811001 69.07 151.462997 91.044998 144.584 120.056999 92.981003 121.065002 333.174011 149.059006 213.268005 151.074997 279.628998 179.070007 549.530029 192.065002 685.119995 205.072998 887.799011 220.095993 4000.0271 236.091003 71.474998 237.098999 151.587006 END IONS BEGIN IONS SCANS=294 PEPMASS=306.207 CHARGE=0 COLLISION_ENERGY=0.0 55.018002 85.723 67.054001 59.132 81.07 56.601002 135.067001 98.704002 136.074997 64.915001 148.074997 76.084999 148.733002 55.592999 173.496994 125.785004 215.817001 19.197001 237.093994 17.237 246.184998 20.236 260.200012 273.786987 END IONS BEGIN IONS SCANS=295 PEPMASS=306.27899 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 10.037 68.049004 4.593 70.065002 1752.916992 89.457001 6.287 98.059998 9.526 99.067001 21.673 152.748001 5.711 173.496994 121.832001 210.113998 6.91 211.501999 2.008 220.095993 42.792 221.360001 8.465 END IONS BEGIN IONS SCANS=296 PEPMASS=307.11801 CHARGE=1 COLLISION_ENERGY=0.0 68.997002 419.061005 91.054001 125.101997 93.07 288.21701 95.049004 136.947998 121.064003 437.515991 123.043999 560.325989 167.033005 226.520996 191.070007 347.106995 201.054001 481.686005 219.065002 381.519989 243.100998 106.024002 END IONS BEGIN IONS SCANS=297 PEPMASS=307.11801 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 71.599998 67.054001 305.912994 69.07 274.26001 93.07 821.791016 95.084999 376.343994 121.044998 358.588989 123.043999 885.895996 167.033005 1318.713989 173.496994 263.612 193.048996 655.669983 195.028 472.02301 205.048996 188.684998 247.059998 214.460007 265.106995 63.694 271.096008 71.230003 END IONS BEGIN IONS SCANS=298 PEPMASS=307.11801 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 284.743988 81.07 51.555 93.07 403.627991 95.049004 187.873993 111.080002 534.208984 123.043999 399.326996 139.074997 223.621002 177.054001 269.286011 187.039001 226.718002 205.048996 359.875 233.044006 107.438004 243.100998 157.022003 247.059998 461.927002 END IONS BEGIN IONS SCANS=299 PEPMASS=307.11801 CHARGE=0 COLLISION_ENERGY=0.0 68.997002 14.556 91.054001 13.051 95.049004 17.798 97.065002 58.355999 105.07 22.045 157.063995 34.945 160.050995 38.408001 161.059006 49.971001 175.074997 99.130997 185.059006 76.526001 203.070007 274.845001 231.065002 222.350998 261.110992 19.534 271.096008 15.301 END IONS BEGIN IONS SCANS=300 PEPMASS=307.11801 CHARGE=1 COLLISION_ENERGY=0.0 91.054001 53.193001 101.023003 45.800999 131.085007 59.319 159.080002 131.496994 187.074997 99.068001 188.082993 93.012001 204.078003 101.684998 219.100998 227.761002 247.095993 147.746994 261.110992 40.916 END IONS BEGIN IONS SCANS=301 PEPMASS=307.11801 CHARGE=0 COLLISION_ENERGY=0.0 79.054001 88.241997 81.069 106.963997 91.054001 85.982002 93.07 64.495003 109.064003 197.667007 137.059006 147.014008 161.095993 41.500999 173.496994 122.698997 219.100998 61.257 247.095993 46.074001 271.169006 38.104 END IONS BEGIN IONS SCANS=302 PEPMASS=307.15201 CHARGE=1 COLLISION_ENERGY=0.0 69.069 61.749001 81.069 33.087002 91.054001 35.751999 93.069 87.886002 97.064003 64.106003 123.042999 85.299004 167.033005 154.516998 173.498993 231.977997 193.048996 27.364 195.028 43.882999 233.042999 29.134001 265.105988 33.951 271.096008 32.307999 END IONS BEGIN IONS SCANS=303 PEPMASS=307.19101 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 166.313004 79.054001 263.444 81.07 275.153992 91.054001 281.725006 93.07 260.31601 105.07 217.610992 145.100998 123.928001 169.100998 110.391998 173.498001 245.423004 187.110992 108.008003 225.162994 86.833 235.147995 68.935997 247.169006 114.329002 253.158005 175.169006 END IONS BEGIN IONS SCANS=304 PEPMASS=308.121 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 33.671001 79.054001 15.31 97.064003 39.880001 98.068001 32.987999 105.07 19.194 106.072998 17.361 162.061996 32.409 173.494995 31.082001 176.078003 74.239998 186.061996 72.364998 203.070007 78.924004 204.072998 234.835999 231.065002 44.825001 232.067993 220.815002 244.104004 27.204 272.098999 24.893999 END IONS BEGIN IONS SCANS=305 PEPMASS=308.12201 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 42.646999 81.07 82.07 93.07 184.205002 94.072998 120.097 99.080002 52.462002 123.043999 190.222 124.046997 104.813004 140.078003 44.540001 167.033005 44.303001 173.501007 27.754 194.052002 21.921 206.052002 21.802999 244.104004 16.256001 248.130005 25.841999 END IONS BEGIN IONS SCANS=306 PEPMASS=308.22198 CHARGE=0 COLLISION_ENERGY=0.0 56.965 12.5 69.07 56.547001 70.065002 1258.103027 93.07 34.575001 97.065002 47.823002 123.043999 51.589001 167.033997 88.015999 168.037003 126.096001 173.498001 147.371002 180.100998 13.047 195.028 26.540001 196.031998 37.835999 266.109985 23.736 END IONS BEGIN IONS SCANS=307 PEPMASS=308.22198 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 170.662994 79.054001 175.244995 81.07 160.237 86.059998 599.291992 93.07 167.093002 163.147995 179.492996 173.496002 105.724998 177.162994 54.772999 205.158005 167.725006 238.916 5.734 248.199997 64.660004 END IONS BEGIN IONS SCANS=308 PEPMASS=308.259 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 547.244995 70.065002 281.283997 81.07 227.399994 95.084999 194.212997 98.059998 448.328003 140.106995 181.087006 173.496002 199.923996 221.098999 72.827003 222.102005 100.887001 223.104004 59.529999 240.112 84.081001 241.115005 54.106998 258.221008 64.500999 END IONS BEGIN IONS SCANS=309 PEPMASS=309.09698 CHARGE=0 COLLISION_ENERGY=0.0 79.054001 80.714996 81.069 81.494003 91.054001 66.921997 95.084999 58.546001 109.064003 139.048996 137.059006 89.024002 145.063995 42.486 195.065002 55.418999 207.065002 49.881001 219.065002 176.440994 221.080002 37.452999 245.080002 48.980999 263.091003 47.483002 273.18399 26.105 END IONS BEGIN IONS SCANS=310 PEPMASS=309.133 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 306.739014 79.054001 177.266006 81.07 2099.146973 95.084999 187.699005 99.080002 1530.342041 123.043999 774.857971 165.054001 107.818001 167.033005 524.226013 169.048996 181.597 193.048996 91.530998 195.028 157.330994 245.117004 107.605003 255.117996 7.669 263.095001 58.129002 273.113007 189.645004 END IONS BEGIN IONS SCANS=311 PEPMASS=309.17001 CHARGE=1 COLLISION_ENERGY=0.0 69.07 444.394012 87.080002 27.777 109.064003 37.005001 121.064003 28.309999 129.091003 70.155998 151.074997 64.432999 181.085007 158.503006 193.085007 61.5 219.136993 66.012001 249.147995 36.640999 273.18399 5.268 END IONS BEGIN IONS SCANS=312 PEPMASS=309.20599 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 517.392029 79.054001 1048.437012 81.069 1119.829956 93.069 671.281982 109.064003 1590.047974 137.059006 903.708008 173.496002 462.639008 209.044006 36.875999 219.070007 137.931 237.164001 68.792999 245.102997 41.175999 255.173996 76.329002 273.18399 476.644012 END IONS BEGIN IONS SCANS=313 PEPMASS=310.202 CHARGE=0 COLLISION_ENERGY=0.0 69.07 61.412998 79.054001 20.858999 91.054001 29.43 107.084999 30.289 135.080002 139.391006 151.074997 14.821 153.091003 18.181 165.091003 332.609985 173.498001 14.125 223.119995 3.839 224.128006 142.488007 233.153 39.876999 265.143005 1.521 292.190002 151.156998 END IONS BEGIN IONS SCANS=314 PEPMASS=310.23801 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 1219.671021 71.068001 58.493999 81.07 86.160004 82.066002 85.959 96.080002 67.695999 100.074997 107.43 173.498001 229.147995 181.069 27.754 195.063995 10.893 233.966003 11.591 261.473999 12.095 264.093994 46.817001 285.694 16.034 END IONS BEGIN IONS SCANS=315 PEPMASS=310.23801 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 189.117004 69.032997 91.652 71.049004 136.481003 81.069 243.740997 86.059998 324.257996 95.084999 165.195999 126.091003 78.030998 138.091003 67.669998 173.498001 468.878998 194.899002 6.892 232.205994 15.664 250.216003 59.599998 251.884995 15.575 264.230988 38.502998 266.247986 21.997999 END IONS BEGIN IONS SCANS=316 PEPMASS=310.27399 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 44.949001 70.065002 910.036987 96.080002 227.442993 98.059998 1097.892944 112.074997 351.661011 113.083 920.749023 173.498001 405.122009 204.173996 23.006001 234.220993 14.292 258.221008 30.190001 260.237 361.640015 264.231995 40.591999 278.247009 70.111 END IONS BEGIN IONS SCANS=317 PEPMASS=311.11301 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 32.977001 73.064003 26.087 79.054001 37.889 81.069 27.362 93.069 38.625999 101.058998 153.932007 135.044006 30.103001 163.037994 36.117001 193.048996 532.049011 233.188995 10.048 239.179001 13.57 257.188995 12.183 275.200012 49.058998 END IONS BEGIN IONS SCANS=318 PEPMASS=311.11301 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 54.182999 71.049004 166.126999 91.054001 106.617996 99.043999 197.434006 109.065002 132.048996 117.054001 245.207001 145.063995 77.533997 173.022995 70.899002 195.065002 573.78302 203.106003 29.267 219.065002 108.478996 221.044006 91.220001 247.095993 121.686996 END IONS BEGIN IONS SCANS=319 PEPMASS=311.164 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 45.418999 69.07 43.808998 79.054001 34.872002 81.07 50.145 91.054001 35.500999 93.07 36.381001 153.070007 36.214001 157.100998 72.385002 165.069 49.941002 173.496994 248.606995 223.110992 33.978001 251.106003 93.404999 255.223007 22.517 269.117004 168.031998 END IONS BEGIN IONS SCANS=320 PEPMASS=311.22198 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 242.406006 79.054001 431.657013 81.07 594.593018 91.054001 457.756989 93.07 421.188995 105.069 246.626007 166.093994 33.398998 173.494995 38.424 185.132004 19.722 195.065002 26.922001 225.130997 17.875999 233.153 7.6 239.179001 91.871002 257.188995 90.611 END IONS BEGIN IONS SCANS=321 PEPMASS=311.99301 CHARGE=1 COLLISION_ENERGY=0.0 49.339001 13.852 55.933998 137.643005 79.054001 21.59 91.054001 35.674 107.049004 38.500999 147.044006 44.444 148.050995 124.767998 165.054001 139.509995 173.496002 107.599998 194.057007 46.882 208.988998 135.375 224.013 94.078003 242.022995 21.761999 247.975998 23.288 END IONS BEGIN IONS SCANS=322 PEPMASS=312.14401 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 43.924999 73.064003 24.068001 83.049004 26.063 91.054001 25.150999 101.058998 122.375 109.064003 39.73 147.080002 29.625 173.496994 82.921997 195.065002 284.438995 205.121994 99.478996 207.065002 29.742001 249.112 23.649 271.324005 11.615 277.106995 157.216003 END IONS BEGIN IONS SCANS=323 PEPMASS=312.254 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 171.925995 79.054001 107.760002 81.07 154.945007 91.054001 88.605003 93.07 154.522003 95.084999 64.536003 147.117004 47.686001 173.496002 112.684998 207.138 32.584999 217.194 23.469999 241.195007 21.964001 259.204987 19.316999 END IONS BEGIN IONS SCANS=324 PEPMASS=312.29001 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 555.984009 98.059998 616.929016 108.080002 197.365997 112.074997 209.173004 113.083 524.935974 122.096001 152.604996 173.496994 80.638 196.205002 10.416 234.220993 14.338 236.237 31.343 260.237 67.357002 262.252014 480.411987 266.247009 25.516001 END IONS BEGIN IONS SCANS=325 PEPMASS=313.10501 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 395.636993 79.054001 238.438995 81.069 482.588989 91.054001 181.009003 93.069 302.326996 95.084999 212.419998 161.020004 33.653999 173.496002 1142.707031 184.255997 19.323999 231.841003 30.014999 248.983002 82.914001 259.204987 51.316002 277.216003 236.128998 282.122986 15.678 END IONS BEGIN IONS SCANS=326 PEPMASS=313.10501 CHARGE=1 COLLISION_ENERGY=0.0 50.386002 31.007999 52.716 28.337 78.275002 33.071999 79.054001 33.123001 121.136002 30.318001 148.117004 31.027 167.123001 30.613001 173.496002 600.638 191.029999 62.856998 222.039993 31.451 END IONS BEGIN IONS SCANS=327 PEPMASS=313.14401 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 41.813 67.054001 45.352001 81.07 40.513 85.100998 26.605 91.054001 55.417 97.064003 165.854996 148.731003 94.382004 173.498001 115.795998 195.080002 40.611 224.082993 58.534 239.106003 373.924011 255.100998 465.432007 267.101013 468.281006 END IONS BEGIN IONS SCANS=328 PEPMASS=313.23801 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 317.279999 79.054001 283.613007 81.069 352.161011 93.069 375.127991 95.084999 85.899002 121.100998 210.201996 149.095993 35.953999 173.498001 20.739 195.136993 19.688999 221.153 14.438 235.205002 5.159 241.194 48.078999 249.220993 4.485 259.204987 75.016998 END IONS BEGIN IONS SCANS=329 PEPMASS=313.27399 CHARGE=1 COLLISION_ENERGY=0.0 57.033001 625.718994 67.054001 49.833 71.084999 201.75 81.07 147.358994 85.100998 58.598 95.084999 199.404007 141.764008 13.018 164.003006 18.795 173.496994 562.872986 181.014999 16.802 201.595001 19.156 207.899002 21.997999 222.516998 16.042 247.600006 25.915001 END IONS BEGIN IONS SCANS=330 PEPMASS=314.20901 CHARGE=1 COLLISION_ENERGY=0.0 56.008999 51.150002 67.657997 47.462002 68.889 46.638 85.882004 48.599998 97.795998 47.882999 98.775002 51.639 135.403 56.570999 148.735001 302.894012 173.496002 301.502014 END IONS BEGIN IONS SCANS=331 PEPMASS=315.065 CHARGE=1 COLLISION_ENERGY=0.0 56.965 110.077003 69.069 42.775002 70.980003 10.331 81.084 13.993 84.959 8.818 110.210999 5.416 173.494003 25.427 182.024002 16.726 192.009003 32.528999 207.031998 59.905998 210.018997 36.216 225.042999 151.5 243.052994 62.139 251.022003 54.634998 269.03299 224.089005 287.042999 130.227997 END IONS BEGIN IONS SCANS=332 PEPMASS=315.121 CHARGE=1 COLLISION_ENERGY=0.0 51.175999 15.769 59.983002 17.878 64.524002 16.725 67.054001 19.809 68.985001 17.58 79.054001 26.723 121.099998 21.969999 125.681999 25.462 165.087006 164.050003 173.498001 180.789001 191.031006 67.308998 225.089996 89.892998 240.113007 98.546997 252.113007 60.328999 255.136993 177.167007 END IONS BEGIN IONS SCANS=333 PEPMASS=315.12299 CHARGE=1 COLLISION_ENERGY=0.0 50.284 23.132 53.869999 23.781 79.054001 31.148001 81.07 35.308998 91.054001 32.101002 148.735992 117.791 159.080002 53.512001 160.050995 73.938004 173.496994 143.526001 188.046005 241.675995 201.054001 145.561996 244.108002 25.93 245.115997 52.595001 END IONS BEGIN IONS SCANS=334 PEPMASS=315.159 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 215.649994 69.069 214.158005 79.054001 273.347992 91.054001 351.264008 135.080002 742.492004 151.074997 391.953003 165.089005 4671.495117 173.498001 1885.639038 195.115997 417.365997 223.110992 2090.282959 225.089996 3579.034912 240.113998 2975.168945 255.136993 5040.020996 END IONS BEGIN IONS SCANS=335 PEPMASS=315.19299 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 18.739 79.054001 16.907 91.054001 23.386999 135.080002 30.341999 151.074997 31.065001 165.089996 196.190002 195.115997 43.212002 209.095001 52.352001 223.110992 85.366997 225.089996 163.201996 240.113998 120.252998 255.136993 218.983002 END IONS BEGIN IONS SCANS=336 PEPMASS=315.19299 CHARGE=1 COLLISION_ENERGY=0.0 49.487999 73.237 71.574997 33.250999 84.959 85.748001 87.639 33.865002 89.339996 35.485001 162.222 35.923 165.089996 46.748001 173.496994 471.028015 194.910995 75.635002 226.212997 29.521 250.901001 33.294998 255.136993 46.264 END IONS BEGIN IONS SCANS=337 PEPMASS=315.23199 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 152.580002 57.07 226.776001 69.07 1133.412964 83.084999 276.937012 93.07 62.244999 107.084999 111.560997 149.132004 58.124001 165.087006 102.606003 173.498001 402.944 223.110992 42.605999 224.119003 24.809999 225.089996 105.128998 240.113998 108.5 245.153 19.055 END IONS BEGIN IONS SCANS=338 PEPMASS=316.28601 CHARGE=0 COLLISION_ENERGY=0.0 57.07 128.748993 70.065002 158.487 71.084999 51.695 85.100998 20.174 88.074997 321.932007 106.085999 239.516006 148.729996 13.753 173.496002 11.306 180.817993 2.015 255.231003 50.575001 273.199005 1.796 END IONS BEGIN IONS SCANS=339 PEPMASS=316.32101 CHARGE=1 COLLISION_ENERGY=0.0 57.07 1199.703979 70.065002 1333.22998 71.084999 467.684998 88.074997 2017.803955 102.091003 171.520996 106.085999 1542.026978 165.089996 7.071 166.093994 10.611 173.496994 782.046021 188.848007 22.586 254.283005 13.228 255.231003 79.092003 256.140991 23.038 269.112 11.278 272.294006 46.068001 END IONS BEGIN IONS SCANS=340 PEPMASS=317.10001 CHARGE=1 COLLISION_ENERGY=0.0 51.588001 67.349998 59.667999 77.168999 75.891998 61.970001 79.200996 75.477997 86.393997 64.0 149.459 68.68 159.662003 63.875 165.384003 73.348999 173.496002 384.523987 END IONS BEGIN IONS SCANS=341 PEPMASS=317.10001 CHARGE=1 COLLISION_ENERGY=0.0 54.02 30.851 61.506001 33.015999 73.830002 31.903999 74.893997 34.630001 79.054001 35.460999 91.054001 36.722 157.214005 39.587002 159.080002 167.643997 173.496002 440.45401 186.417007 34.783001 230.914001 32.643002 266.165985 45.011002 293.912994 37.294998 END IONS BEGIN IONS SCANS=342 PEPMASS=317.11499 CHARGE=0 COLLISION_ENERGY=0.0 56.965 54.868999 109.064003 34.515999 121.064003 37.792999 135.080002 39.169998 151.074997 56.627998 153.089996 38.522999 173.498001 85.204002 181.085007 315.953003 218.070007 65.749001 225.042999 42.876999 237.042999 65.624001 255.054001 135.597 END IONS BEGIN IONS SCANS=343 PEPMASS=317.13599 CHARGE=1 COLLISION_ENERGY=0.0 53.326 38.056999 55.580002 38.391998 57.231998 38.544998 81.07 56.958 87.912003 41.484001 89.400002 39.692001 115.523003 41.391998 116.974998 37.480999 118.440002 43.326 173.496994 586.195007 240.195007 38.478001 END IONS BEGIN IONS SCANS=344 PEPMASS=317.13699 CHARGE=1 COLLISION_ENERGY=0.0 56.964001 73.925003 62.369999 28.768 67.054001 42.548 91.054001 100.749001 120.080002 88.050003 148.074997 301.880005 161.059006 55.585999 173.498993 616.362 189.054001 64.574997 219.100998 57.825001 222.263 33.366001 233.042999 126.484001 247.059006 176.524002 END IONS BEGIN IONS SCANS=345 PEPMASS=317.13699 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 133.858002 79.054001 71.143997 91.054001 79.810997 105.069 74.738998 121.100998 60.528 133.100998 66.552002 173.496994 238.822006 185.132004 43.226002 193.048996 45.511002 199.147995 37.258999 247.585999 24.103001 257.188995 39.602001 257.684998 28.226 END IONS BEGIN IONS SCANS=346 PEPMASS=317.13901 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 35.634998 70.253998 34.944 95.084999 70.467003 97.064003 46.095001 107.084999 76.016998 119.084999 40.902 148.733994 201.220001 173.498001 434.951996 188.046005 116.335999 201.054001 421.011993 205.048996 40.603001 259.385986 34.866001 271.131989 303.700989 280.164001 40.120998 END IONS BEGIN IONS SCANS=347 PEPMASS=317.20901 CHARGE=1 COLLISION_ENERGY=0.0 49.297001 46.173 62.646999 45.594002 84.959 57.848 102.970001 54.723 148.731995 378.587006 173.496994 323.891998 196.906006 93.182999 END IONS BEGIN IONS SCANS=348 PEPMASS=317.20901 CHARGE=1 COLLISION_ENERGY=0.0 58.037998 57.966999 77.735001 58.285999 91.421997 62.215 96.724998 64.677002 100.760002 55.757999 117.902 62.235001 173.498001 583.075012 185.479004 55.787998 END IONS BEGIN IONS SCANS=349 PEPMASS=317.20901 CHARGE=1 COLLISION_ENERGY=0.0 51.370998 45.467999 55.814999 45.544998 62.637001 44.870998 67.976997 47.941002 87.323997 50.480999 95.084999 61.325001 120.236 48.278 146.205994 48.227001 154.697998 49.994999 173.496994 406.921997 189.858994 45.973 222.597 52.310001 247.279999 52.664001 END IONS BEGIN IONS SCANS=350 PEPMASS=317.20901 CHARGE=1 COLLISION_ENERGY=0.0 54.674 40.229 62.333 42.952999 79.302002 120.870003 89.128998 42.089001 91.328003 44.269001 147.281998 37.280998 148.451004 39.191002 173.496994 598.116028 216.061996 35.001999 END IONS BEGIN IONS SCANS=351 PEPMASS=317.211 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 42.664001 91.054001 105.032997 95.084999 94.606003 105.069 62.932999 129.069 77.775002 148.729004 83.049004 173.496994 179.871002 183.115997 95.260002 239.179001 68.625 253.195007 42.234001 257.188995 46.493 275.200012 46.361 281.188995 55.096001 END IONS BEGIN IONS SCANS=352 PEPMASS=317.211 CHARGE=1 COLLISION_ENERGY=0.0 60.546001 20.615999 64.487999 19.9 65.360001 19.302999 83.084999 36.217999 91.054001 49.049999 129.069 62.764999 147.080002 242.985001 155.085007 69.129997 167.085007 222.817993 173.496002 162.641006 197.132004 76.458 END IONS BEGIN IONS SCANS=353 PEPMASS=318.30099 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 24.659 56.049 43.549999 57.07 28.774 60.043999 644.414001 67.054001 28.238001 69.069 29.063 173.496994 30.503 178.167007 5.804 252.268005 12.794 254.283005 8.653 264.269012 11.541 270.278015 24.83 282.278015 107.177002 END IONS BEGIN IONS SCANS=354 PEPMASS=319.116 CHARGE=1 COLLISION_ENERGY=0.0 49.493 2.0 55.054001 42.465 85.064003 28.856001 109.064003 31.844999 121.026001 27.014 123.041 31.507 139.072006 35.035999 173.498993 206.837006 195.065002 77.137001 196.067993 60.049 203.067001 437.871002 220.070007 165.957993 221.078003 530.348022 261.112 71.655998 262.11499 159.783997 271.093994 11.693 273.109009 12.583 END IONS BEGIN IONS SCANS=355 PEPMASS=319.116 CHARGE=1 COLLISION_ENERGY=0.0 49.131001 41.275002 55.959 36.833 57.743999 40.651001 60.373001 40.863998 68.949997 41.585999 88.235001 38.812 148.733002 350.507996 173.496002 252.179001 237.899002 36.514999 244.5 36.667999 273.334015 47.293999 300.93399 36.814999 END IONS BEGIN IONS SCANS=356 PEPMASS=319.15201 CHARGE=1 COLLISION_ENERGY=0.0 50.939999 48.174 56.994999 24.945999 63.083 31.955999 86.929001 38.578999 95.084999 39.921001 96.158997 36.136002 125.674004 37.445999 152.367004 20.665001 159.044006 32.342999 162.488007 44.834999 173.498001 1075.015991 201.048996 96.017998 217.048996 92.237 217.834 38.553001 235.059006 173.473007 250.134995 22.489 END IONS BEGIN IONS SCANS=357 PEPMASS=319.15201 CHARGE=1 COLLISION_ENERGY=0.0 51.344002 43.419998 64.653 51.563999 66.342003 43.613998 72.511002 43.903999 79.789001 52.647999 80.663002 46.580002 143.078995 44.194 160.488007 44.030998 173.494003 315.471985 175.916 40.730999 179.014008 46.728001 218.572998 41.366001 240.975998 46.577 244.324005 38.405998 257.518005 47.333 269.658997 53.431 END IONS BEGIN IONS SCANS=358 PEPMASS=319.22501 CHARGE=1 COLLISION_ENERGY=0.0 64.449997 59.611 73.657997 61.731998 82.603996 63.594002 89.016998 61.884998 113.772003 64.542 125.519997 62.723999 146.625 63.068001 169.311005 60.433998 173.496994 502.410004 END IONS BEGIN IONS SCANS=359 PEPMASS=319.22501 CHARGE=1 COLLISION_ENERGY=0.0 50.626999 61.812 70.539001 48.666 82.117996 54.146 123.760002 57.095001 125.829002 59.313999 132.968002 53.573002 139.076996 54.701 173.496994 552.620972 194.341003 58.073002 END IONS BEGIN IONS SCANS=360 PEPMASS=320.11801 CHARGE=2 COLLISION_ENERGY=0.0 67.054001 21.145 79.054001 44.471001 81.069 192.617996 95.084999 62.514 99.080002 32.325001 123.043999 38.129002 165.054001 35.355999 167.033005 29.207001 173.496994 29.24 187.022995 34.470001 193.048996 46.262001 225.039001 157.324997 251.039993 22.157 263.065002 93.162003 263.56601 24.017 349.113007 33.612999 401.071014 12.589 419.082001 28.370001 431.403015 5.421 443.080994 6.262 499.144989 43.202 500.147003 8.145 END IONS BEGIN IONS SCANS=361 PEPMASS=320.138 CHARGE=2 COLLISION_ENERGY=0.0 70.980003 6.318 79.054001 7.975 121.064003 21.879 135.080002 25.403 151.074997 41.512001 153.089996 27.812 159.031998 22.063999 181.085007 203.263 225.042999 26.458 237.042999 33.936001 251.093002 34.882 255.052994 81.744003 260.097992 131.626007 283.153015 120.372002 339.110992 131.751007 340.114014 13.644 357.121002 29.74 END IONS BEGIN IONS SCANS=362 PEPMASS=320.14999 CHARGE=1 COLLISION_ENERGY=0.0 51.088001 6.986 57.217999 6.668 69.07 28.606001 79.054001 12.184 148.731003 20.302999 165.054001 79.322998 173.5 32.729 190.048996 55.820999 192.065002 41.215 207.065002 91.942001 234.074997 624.223022 END IONS BEGIN IONS SCANS=363 PEPMASS=320.14999 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 28.584999 58.064999 41.790001 84.080002 65.095001 85.064003 29.704 91.054001 28.587 105.069 23.910999 121.064003 19.054001 177.054001 33.223 195.063995 105.232002 206.080994 142.466003 217.121994 106.750999 219.063995 95.633003 252.085999 65.171997 261.110992 158.559998 END IONS BEGIN IONS SCANS=364 PEPMASS=320.14999 CHARGE=1 COLLISION_ENERGY=0.0 50.221001 4.628 69.07 62.819 79.054001 9.813 84.959 34.096001 91.054001 23.686001 121.064003 35.624001 151.074997 66.584999 163.061996 205.026993 173.496002 138.143005 176.070007 47.702 191.057007 166.548996 206.080994 1948.604004 234.112 53.255001 252.098007 170.819 261.110992 7.422 264.085999 2.621 END IONS BEGIN IONS SCANS=365 PEPMASS=320.185 CHARGE=0 COLLISION_ENERGY=0.0 69.07 17.618 91.054001 5.66 149.059006 13.412 151.074997 18.288 162.054993 13.967 163.061996 58.477001 176.070007 17.525999 191.057007 50.879002 206.080994 549.049988 234.112 17.377001 252.085999 24.549999 274.143005 203.561005 END IONS BEGIN IONS SCANS=366 PEPMASS=320.186 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 65.507004 79.054001 100.568001 81.069 106.733002 86.059998 158.619995 91.054001 93.792 93.069 74.434998 171.115997 80.546997 173.496002 102.280998 189.126007 77.688004 199.110992 45.433998 217.121994 41.710999 256.169006 23.966 284.164001 28.716 END IONS BEGIN IONS SCANS=367 PEPMASS=321.09698 CHARGE=0 COLLISION_ENERGY=0.0 53.492001 11.113 65.806 13.253 67.085999 26.299999 75.649002 10.683 95.047997 10.881 133.018005 11.551 160.050995 81.718002 173.498993 178.298004 188.046005 357.891998 191.033005 62.639 201.069 116.973 256.699005 12.12 257.079987 48.769001 275.091003 1027.750977 END IONS BEGIN IONS SCANS=368 PEPMASS=321.10999 CHARGE=1 COLLISION_ENERGY=0.0 55.933998 45.749001 56.965 66.330002 58.164001 29.073999 59.317001 29.330999 71.955002 26.805 91.054001 32.706001 141.022003 46.460999 159.033005 26.406 173.496994 282.233002 215.070007 57.494999 235.005005 53.088001 237.067001 126.625999 251.0 50.318001 255.052994 127.375999 END IONS BEGIN IONS SCANS=369 PEPMASS=321.13101 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 16.832001 57.033001 12.038 73.065002 16.246 101.058998 52.318001 121.064003 24.221001 123.041 87.852997 124.044998 52.987 151.074997 81.271004 180.100998 244.244995 203.067001 85.438004 204.070999 199.158005 222.112 27.631001 253.940002 5.691 280.153992 41.433998 END IONS BEGIN IONS SCANS=370 PEPMASS=321.13101 CHARGE=1 COLLISION_ENERGY=0.0 51.181 42.909 56.965 32.226002 67.054001 73.603996 95.049004 443.55899 111.043999 39.537998 148.733002 259.959015 153.054001 46.916 173.496994 479.114014 215.070007 145.647995 215.759003 31.357 252.494003 51.191002 257.079987 79.283997 266.479004 23.063999 275.089996 24.674999 END IONS BEGIN IONS SCANS=371 PEPMASS=321.13101 CHARGE=1 COLLISION_ENERGY=0.0 56.964001 46.570999 74.023003 18.893 76.811996 19.434999 81.07 33.527 107.084999 18.187 123.041 177.766998 139.893005 17.238001 166.330994 16.653999 173.498993 154.617996 203.067001 401.924988 221.076996 37.651001 271.210999 19.197001 273.065002 21.739 279.867004 16.6 END IONS BEGIN IONS SCANS=372 PEPMASS=321.17001 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 43.907001 57.07 29.259001 69.07 224.959 79.054001 24.481001 97.064003 41.525002 123.043999 62.908001 167.033005 90.711998 169.048996 55.726002 177.054001 65.561996 193.048996 157.772995 205.048996 56.348 247.095993 119.547997 265.106995 16.204 275.127991 11.089 END IONS BEGIN IONS SCANS=373 PEPMASS=321.24301 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 19.268999 57.07 31.253 67.054001 18.167999 81.07 21.157 95.084999 34.862 109.065002 111.595001 123.080002 157.528 135.080002 35.016998 173.498001 68.855003 179.143005 479.36499 193.158005 9.418 263.84201 6.747 270.035004 6.766 END IONS BEGIN IONS SCANS=374 PEPMASS=321.258 CHARGE=1 COLLISION_ENERGY=0.0 64.133003 39.993 74.913002 39.207001 81.07 62.984001 92.366997 40.723 93.07 55.006001 95.084999 51.104 145.100998 50.416 153.046997 43.787998 170.108002 88.431999 173.494995 274.536011 185.132004 253.811996 END IONS BEGIN IONS SCANS=375 PEPMASS=322.129 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 83.797997 83.049004 12.968 88.603996 9.558 88.994003 11.078 107.231003 9.487 147.044006 19.884001 173.498001 92.845001 175.037994 139.164993 177.054001 35.23 193.048996 43.616001 203.033005 43.702999 235.005005 28.238001 259.096008 136.115997 276.093994 77.706001 287.091003 159.022995 304.088989 97.584999 END IONS BEGIN IONS SCANS=376 PEPMASS=322.16501 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 12.945 59.049 44.242001 67.054001 17.673 70.065002 34.564999 91.054001 70.211998 105.07 99.333 121.064003 93.107002 151.074997 190.492996 172.087997 110.307999 173.496994 105.679001 187.110992 116.697998 217.121994 1085.103027 220.095993 275.091003 231.100998 148.304993 235.132004 101.143997 238.106995 212.001999 250.106995 75.708 END IONS BEGIN IONS SCANS=377 PEPMASS=322.16501 CHARGE=1 COLLISION_ENERGY=0.0 69.07 48.817001 79.054001 19.516001 91.054001 9.169 149.046997 20.023001 162.054001 56.252998 163.039001 28.874001 174.054001 42.794998 192.065002 366.368988 193.048996 251.184998 236.091003 1102.208984 254.102005 8.443 261.112 3.011 END IONS BEGIN IONS SCANS=378 PEPMASS=322.202 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 18.983999 79.054001 16.780001 81.069 27.218 91.054001 46.632999 93.069 65.973 133.087997 28.643999 146.095993 84.791 173.501007 18.655001 174.126999 39.480999 184.132996 25.440001 234.147995 16.181 258.18399 9.748 274.178986 52.417 276.195007 538.565979 286.178986 10.487 END IONS BEGIN IONS SCANS=379 PEPMASS=322.27499 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 79.102997 67.054001 152.718002 81.069 175.242004 93.069 85.294998 95.084999 76.762001 96.080002 122.334999 164.143005 25.792999 173.496002 168.671005 183.841995 20.225 276.855011 23.438 END IONS BEGIN IONS SCANS=380 PEPMASS=323.147 CHARGE=1 COLLISION_ENERGY=0.0 68.202003 40.192001 74.654999 40.539001 80.584 42.667 80.785004 41.865002 95.084999 47.580002 109.100998 86.906998 148.733002 136.557999 173.496002 287.407013 181.085007 117.008003 233.533005 41.721001 239.098007 45.104 249.042007 72.452003 END IONS BEGIN IONS SCANS=381 PEPMASS=323.147 CHARGE=1 COLLISION_ENERGY=0.0 50.900002 14.339 55.410999 15.049 80.786003 281.057007 113.113998 15.498 117.276001 12.264 125.056999 65.262001 173.496994 651.172974 175.037994 231.585007 191.070007 12.659 203.046005 599.507996 233.154999 17.028 257.084991 19.860001 261.785004 12.845 271.82901 17.257999 END IONS BEGIN IONS SCANS=382 PEPMASS=323.14899 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 36.618 67.054001 32.738998 79.054001 44.41 81.07 190.602005 95.084999 122.922997 123.063004 151.393997 155.106003 35.652 167.033005 172.378006 173.498001 61.300999 193.048996 27.253 195.028 57.622002 245.117004 7.768 273.112 14.191 291.122986 15.808 END IONS BEGIN IONS SCANS=383 PEPMASS=323.14899 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 38.133999 73.064003 29.121 81.07 41.889999 101.058998 125.700996 109.064003 90.185997 121.064003 36.518002 151.074997 76.817001 173.5 54.521999 179.070007 99.666 181.085007 244.686996 223.095993 135.078003 236.136002 9.047 269.153015 12.88 287.162994 5.754 END IONS BEGIN IONS SCANS=384 PEPMASS=324.14499 CHARGE=1 COLLISION_ENERGY=0.0 57.033001 22.155001 69.07 73.152 71.049004 32.382 93.07 46.570999 97.065002 159.095993 115.074997 79.482002 123.043999 132.432007 151.039001 49.667999 167.033997 166.716003 193.048996 26.114 195.028 85.431 215.070007 7.21 233.080994 6.169 265.106995 62.698002 289.106995 47.855999 END IONS BEGIN IONS SCANS=385 PEPMASS=324.254 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 80.984001 67.054001 47.222 69.07 62.782001 71.049004 296.041992 95.084999 41.389 109.100998 34.707001 173.496994 262.343994 196.701996 24.441999 234.306 22.365999 250.214996 31.541 254.210999 74.050003 292.225006 22.131001 END IONS BEGIN IONS SCANS=386 PEPMASS=324.29001 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 292.434998 62.060001 1637.821045 67.054001 456.291992 69.069 200.718002 81.069 471.895996 95.084999 338.389008 149.130997 11.44 173.496002 358.873993 182.190002 11.15 188.854996 10.546 189.981995 10.261 245.225998 28.08 263.235992 30.08 265.252991 20.969999 282.480988 0.926 END IONS BEGIN IONS SCANS=387 PEPMASS=325.129 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 38.029999 57.033001 38.685001 69.07 246.231995 79.054001 148.242996 93.07 414.27301 97.064003 278.009003 123.043999 302.78299 139.074997 168.983994 157.085007 64.188004 167.033005 433.833008 173.496994 306.984009 195.028 74.839996 205.048996 44.702 233.059006 35.096001 243.100998 34.289001 247.059998 106.676003 261.997986 7.34 271.096008 34.911999 END IONS BEGIN IONS SCANS=388 PEPMASS=325.129 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 57.492001 81.07 42.609001 91.054001 75.760002 105.07 48.877998 109.064003 62.679001 135.080002 103.892998 165.091003 332.765015 173.498001 82.667999 179.106003 37.366001 191.106003 34.007 219.100998 46.189999 235.095993 27.74 271.169006 18.312 289.179993 29.639999 END IONS BEGIN IONS SCANS=389 PEPMASS=325.16501 CHARGE=1 COLLISION_ENERGY=0.0 57.07 62.381001 59.049 22.863001 65.038002 16.589001 67.054001 116.607002 85.064003 380.679993 103.074997 85.768997 127.074997 49.319 145.085007 186.434006 173.498001 34.306999 217.121994 13.691 247.132996 12.813 254.873993 3.421 277.143005 7.099 290.109985 4.023 302.007996 4.004 END IONS BEGIN IONS SCANS=390 PEPMASS=325.16501 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 9.787 57.07 16.542999 59.049 48.849998 85.064003 19.700001 109.064003 27.370001 121.064003 36.091 135.080002 35.129002 151.074997 81.174004 153.089996 33.459 179.070007 106.391998 181.085007 261.535004 217.121994 16.362 223.095993 260.824005 235.132004 15.695 247.132004 8.962 END IONS BEGIN IONS SCANS=391 PEPMASS=325.20099 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 50.368999 79.054001 74.580002 81.069 61.500999 91.054001 105.764 93.069 79.582001 105.069 76.140999 131.085007 85.122002 145.100998 48.353001 169.100998 39.106998 187.110992 34.813999 191.106003 46.141998 225.162994 27.086 253.158005 53.424 271.169006 96.361 289.178986 50.616001 END IONS BEGIN IONS SCANS=392 PEPMASS=325.21701 CHARGE=1 COLLISION_ENERGY=0.0 50.625 5.78 68.134003 4.153 69.07 137.498001 91.482002 4.251 95.084999 4.139 108.616997 4.059 158.072006 67.539001 173.498001 79.176003 186.067001 146.162994 201.091003 801.982971 227.106003 25.261 242.130005 7.603 257.153015 640.552979 269.153015 62.113998 287.303986 7.134 END IONS BEGIN IONS SCANS=393 PEPMASS=326.26901 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 81.653999 79.054001 58.838001 98.059998 121.198997 112.074997 96.818001 113.083 147.852997 134.095993 52.272999 173.494003 258.933014 210.337997 33.907001 266.765991 33.685001 276.230988 68.558998 END IONS BEGIN IONS SCANS=394 PEPMASS=326.306 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 213.763 62.060001 1733.685059 67.054001 61.157001 69.069 188.423004 83.084999 88.544998 95.084999 67.240997 135.115997 32.512001 173.496002 286.843994 177.240997 7.421 210.882996 61.162998 233.899002 34.507 238.878006 30.211 243.884003 39.608002 261.894012 72.185997 292.087006 7.683 END IONS BEGIN IONS SCANS=395 PEPMASS=327.08401 CHARGE=1 COLLISION_ENERGY=0.0 71.049004 145.546997 78.400002 37.752998 84.330002 32.504002 98.984001 33.901001 122.402 38.944 123.042999 154.167007 159.123001 31.695999 173.498993 300.002014 189.643997 35.805 197.080002 76.166 228.964996 40.113998 233.162003 36.653 239.093994 36.748001 END IONS BEGIN IONS SCANS=396 PEPMASS=327.08401 CHARGE=0 COLLISION_ENERGY=0.0 50.868999 47.696999 81.069 46.101002 85.359001 44.318001 94.350998 54.889999 116.963997 48.683998 148.731995 264.290009 173.498001 343.950989 212.983994 60.460999 216.022995 46.662998 267.694 42.944 END IONS BEGIN IONS SCANS=397 PEPMASS=327.08401 CHARGE=1 COLLISION_ENERGY=0.0 59.938999 47.105999 63.384998 47.205002 69.785004 49.512001 78.192001 49.513 81.771004 200.600006 173.498001 466.463013 181.080994 45.750999 195.080994 93.849998 END IONS BEGIN IONS SCANS=398 PEPMASS=327.21701 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 71.934998 79.054001 82.68 81.07 69.350998 91.054001 76.208 93.07 93.052002 131.085007 60.737 145.100998 39.511002 171.115997 35.594002 189.126999 29.240999 227.179001 13.768 237.162994 28.111 255.173996 57.911999 273.18399 230.052994 291.195007 111.846001 END IONS BEGIN IONS SCANS=399 PEPMASS=328.108 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 29.294001 67.054001 76.786003 79.054001 120.056 81.07 529.958008 95.084999 229.488007 99.080002 45.338001 123.043999 84.389999 167.033005 212.210007 181.016998 103.341003 193.048996 14.577 199.026993 115.064003 223.026993 255.214996 241.026993 483.569 259.048004 22.205 267.016998 166.875 285.027008 165.235001 347.079987 82.945999 365.089996 99.850998 366.092987 6.912 383.101013 5.946 417.049011 31.157 418.053009 2.218 435.05899 1.675 459.061005 4.454 497.109985 7.314 515.120972 58.696999 516.124023 16.207001 517.127991 1.091 END IONS BEGIN IONS SCANS=400 PEPMASS=328.15201 CHARGE=1 COLLISION_ENERGY=0.0 56.657001 23.868999 62.998001 19.35 68.099998 24.403 82.037003 57.898998 84.227997 19.295 148.731003 53.598 173.496994 772.97998 191.781998 21.334 229.070007 137.171997 230.078003 40.403 244.057007 75.600998 258.072998 257.229004 259.080994 2174.404053 260.088013 81.305 END IONS BEGIN IONS SCANS=401 PEPMASS=328.21201 CHARGE=1 COLLISION_ENERGY=0.0 52.756001 32.862999 57.104 86.302002 59.049 66.044998 85.064003 121.203003 121.064003 93.137001 151.074997 185.417999 153.091003 134.417007 173.498001 559.237 181.085007 174.363998 235.132004 11.326 265.143005 332.80899 270.123993 8.896 END IONS BEGIN IONS SCANS=402 PEPMASS=328.285 CHARGE=1 COLLISION_ENERGY=0.0 56.049 82.529999 60.043999 270.583008 67.054001 44.212002 74.059998 1876.322021 81.069 39.882 90.702003 17.120001 148.733002 100.57 163.360992 6.561 173.496994 388.408997 202.179993 17.184999 229.869995 15.056 230.065002 14.834 230.835007 15.951 231.889008 17.891001 280.261993 8.638 292.263 6.332 END IONS BEGIN IONS SCANS=403 PEPMASS=329.10001 CHARGE=1 COLLISION_ENERGY=0.0 49.633999 36.293999 53.408001 39.952999 54.799999 26.875999 74.057999 28.622 82.275002 469.394989 122.974998 36.426998 173.498001 2363.580078 179.067001 61.389999 181.085007 170.285004 182.089005 161.272003 183.091003 31.927999 191.067001 64.542999 237.419006 22.493999 259.881012 21.152 271.625 21.275 275.201996 22.907 END IONS BEGIN IONS SCANS=404 PEPMASS=329.10001 CHARGE=1 COLLISION_ENERGY=0.0 52.445999 59.727001 53.335999 54.882999 60.757999 54.889 91.739998 61.830002 109.362999 55.734001 126.779999 56.362999 173.498993 296.197998 192.451004 54.848 195.231995 54.723999 248.701996 61.627998 250.335999 65.551003 255.119995 70.889999 END IONS BEGIN IONS SCANS=405 PEPMASS=329.10001 CHARGE=1 COLLISION_ENERGY=0.0 57.789001 48.236 57.987999 43.870998 70.582001 45.633999 92.396004 50.806999 101.624001 49.118 106.783997 48.784 126.361 51.667999 131.718994 50.646999 172.035004 59.094002 173.496994 455.445007 191.233002 48.694 223.332001 48.001999 END IONS BEGIN IONS SCANS=406 PEPMASS=329.17499 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 94.003998 69.032997 204.078995 105.07 125.735001 117.07 168.992004 119.084999 157.878998 129.069 44.348 131.085007 216.990997 159.115997 588.570007 173.492004 34.304001 183.065002 24.76 251.106003 44.980999 269.117004 196.147995 287.127014 16.993 END IONS BEGIN IONS SCANS=407 PEPMASS=330.207 CHARGE=1 COLLISION_ENERGY=0.0 74.059998 28.650999 83.694 19.447001 86.790001 24.711 91.054001 18.329 112.196999 18.816999 151.074997 46.377998 173.496002 253.781006 194.080994 34.584 206.080002 274.454987 220.095993 101.5 262.143005 116.155998 266.20401 18.358 270.243011 17.997 274.143005 26.836 END IONS BEGIN IONS SCANS=408 PEPMASS=330.30099 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 36.021 56.049 161.531998 60.043999 409.690002 74.059998 2904.291992 75.063004 71.835999 81.069 10.736 138.628006 7.991 148.727005 56.417999 173.498001 132.106995 206.080994 2.781 206.485992 6.853 209.839996 7.162 215.662003 7.623 264.268005 10.282 270.278992 10.304 282.278015 41.019001 283.282013 14.033 294.278015 25.559999 300.289001 20.605 END IONS BEGIN IONS SCANS=409 PEPMASS=331.116 CHARGE=1 COLLISION_ENERGY=0.0 51.375 55.652 51.916 36.512001 57.424 32.945 68.935997 17.971001 81.07 177.348999 82.778999 267.399994 151.074997 17.990999 153.069 49.820999 173.498001 1199.495972 181.080994 606.171997 191.031006 909.26001 227.070007 586.572021 233.041 1729.151978 255.063995 400.261993 284.337006 7.568 285.110992 55.849998 287.125 484.408997 END IONS BEGIN IONS SCANS=410 PEPMASS=331.116 CHARGE=1 COLLISION_ENERGY=0.0 50.032001 43.269001 61.992001 43.416 76.653999 45.585999 76.944 43.217999 110.681999 42.426998 123.219002 50.091999 173.498001 601.010986 247.184998 45.311001 255.026993 43.261002 END IONS BEGIN IONS SCANS=411 PEPMASS=331.116 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 76.556 56.200001 33.874001 69.07 47.071999 88.706001 36.097 93.022003 36.117001 109.203003 37.620998 165.054001 35.759998 173.5 217.847 189.054001 41.035 231.662003 36.084 235.061005 34.818001 243.063995 165.119003 245.998001 38.373001 271.05899 163.628006 END IONS BEGIN IONS SCANS=412 PEPMASS=331.15201 CHARGE=1 COLLISION_ENERGY=0.0 49.535 53.507 77.399002 52.645 82.788002 131.837006 93.07 54.511002 150.065002 61.955002 161.132004 53.459 173.496002 275.55899 219.063004 55.192001 223.613998 50.133999 235.281998 61.285999 259.300995 49.251999 265.046997 50.953999 END IONS BEGIN IONS SCANS=413 PEPMASS=331.15201 CHARGE=1 COLLISION_ENERGY=0.0 69.07 19.686001 81.07 15.057 107.084999 28.764 109.064003 94.413002 121.064003 123.863998 135.080002 114.228996 151.074997 173.580002 173.496994 155.559998 181.085007 903.13501 212.046997 11.113 227.070007 157.442001 255.063995 106.226997 263.088989 30.077 285.112 12.61 END IONS BEGIN IONS SCANS=414 PEPMASS=331.15201 CHARGE=1 COLLISION_ENERGY=0.0 70.808998 61.895 95.084999 65.804001 107.306999 59.902 153.876007 68.142998 163.268005 59.728001 173.498001 560.55603 241.557999 67.690002 247.296005 56.282001 END IONS BEGIN IONS SCANS=415 PEPMASS=331.18799 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 103.538002 56.964001 120.015999 67.054001 277.385986 81.069 155.431 93.07 129.529999 95.084999 436.020996 123.080002 65.226997 131.085007 51.699001 173.498001 860.833008 187.802002 60.022999 193.048996 97.943001 219.028 201.212997 233.011002 38.57 251.022003 33.719002 END IONS BEGIN IONS SCANS=416 PEPMASS=331.18799 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 47.299999 59.463001 42.606998 66.121002 45.050999 69.074997 43.280998 82.619003 42.640999 127.271004 40.594002 162.431 47.853001 172.539001 49.483002 173.498993 600.934021 213.464005 40.256001 END IONS BEGIN IONS SCANS=417 PEPMASS=331.189 CHARGE=1 COLLISION_ENERGY=0.0 53.537998 58.543999 107.905998 52.257 116.653999 55.462002 120.924004 61.509998 130.139999 60.555 173.498001 590.66803 189.042999 57.042999 220.076004 63.960999 END IONS BEGIN IONS SCANS=418 PEPMASS=331.189 CHARGE=1 COLLISION_ENERGY=0.0 59.659 40.574001 76.412003 56.43 78.460999 47.005001 93.07 46.794998 125.667999 46.604 135.514008 43.195 141.910004 46.202999 148.919006 44.483002 173.496994 484.638 207.779999 55.241001 259.80899 46.540001 271.257996 42.291 END IONS BEGIN IONS SCANS=419 PEPMASS=331.91599 CHARGE=1 COLLISION_ENERGY=0.0 51.939999 50.853001 52.27 25.348 63.191002 22.534 119.207001 26.386 137.408005 33.02 148.731995 179.229996 173.496994 155.632996 200.893005 120.190002 214.873001 105.338997 218.904007 195.639999 290.889008 58.705002 305.877991 27.121 END IONS BEGIN IONS SCANS=420 PEPMASS=332.186 CHARGE=0 COLLISION_ENERGY=0.0 56.049 31.275 58.064999 13.189 60.043999 19.584999 74.059998 103.234001 75.063004 25.882 88.074997 103.329002 148.729996 20.368999 163.061996 30.906 173.496994 28.275 191.057007 24.280001 206.080994 285.316986 232.095993 8.934 274.144012 211.315002 284.294006 76.153999 END IONS BEGIN IONS SCANS=421 PEPMASS=332.31601 CHARGE=1 COLLISION_ENERGY=0.0 56.049 61.800999 57.07 54.411999 58.064999 30.275 74.059998 65.043999 88.074997 288.89801 118.085999 46.360001 122.081001 27.030001 148.733002 8.298 163.061996 8.813 173.494003 26.107 191.057007 7.023 194.080002 9.477 206.080994 94.347 264.122009 14.342 274.143005 54.441002 284.294006 203.332001 END IONS BEGIN IONS SCANS=422 PEPMASS=333.03799 CHARGE=0 COLLISION_ENERGY=0.0 56.965 18.127001 57.935001 103.259003 69.07 19.231001 91.054001 88.928001 98.960999 59.509998 116.971001 237.483994 139.987 93.789001 167.0 50.050999 173.498993 29.865999 197.009995 50.971001 220.026001 52.603001 225.042999 26.115999 269.015991 66.485001 287.042999 26.222 291.003998 18.107 292.010986 34.301998 END IONS BEGIN IONS SCANS=423 PEPMASS=333.095 CHARGE=1 COLLISION_ENERGY=0.0 64.487999 39.268002 81.069 47.039001 91.054001 67.462997 95.084999 51.519001 105.07 71.330002 107.049004 53.516998 131.085007 78.809998 147.080002 53.601002 167.033997 67.049004 173.501007 279.958008 223.005005 56.527 225.042999 44.671001 257.079987 51.229 END IONS BEGIN IONS SCANS=424 PEPMASS=333.133 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 12.225 79.054001 28.473 81.069 66.453003 95.084999 41.733002 151.037994 69.939003 160.050995 49.713001 188.046005 385.766998 201.054001 621.575989 227.070007 123.737 229.054001 250.714005 244.108994 23.733999 245.117004 154.477005 END IONS BEGIN IONS SCANS=425 PEPMASS=333.133 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 24.896999 67.054001 36.813 81.069 67.467003 93.07 19.547001 95.084999 146.850006 123.080002 26.507999 161.059006 81.293999 173.501007 56.849998 177.054001 36.243999 189.054001 124.125 203.070007 45.412998 233.044006 59.945999 247.059006 44.856998 259.131989 42.116001 289.143005 187.074005 END IONS BEGIN IONS SCANS=426 PEPMASS=333.168 CHARGE=0 COLLISION_ENERGY=0.0 53.263 32.369999 56.841999 33.303001 67.054001 39.217999 72.32 35.666 81.069 47.567001 121.678001 39.457001 123.080002 45.122002 139.25 35.519001 173.164001 39.375 173.494995 285.989014 183.677002 48.217999 214.968994 35.245998 238.455994 38.564999 261.119995 34.234001 289.140015 210.151993 END IONS BEGIN IONS SCANS=427 PEPMASS=333.20401 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 156.621002 67.054001 151.052002 81.069 796.190979 83.302002 398.979004 95.084999 505.786011 99.080002 126.080002 173.496994 2428.180908 175.085999 89.856003 189.054001 42.862999 193.048996 99.523003 206.080002 54.301998 219.028 274.039001 248.126999 34.893002 273.110992 38.370998 279.230988 43.742001 END IONS BEGIN IONS SCANS=428 PEPMASS=334.16501 CHARGE=1 COLLISION_ENERGY=0.0 69.07 38.104 91.054001 32.076 93.07 18.378 121.064003 81.352997 151.074997 77.416 179.070007 84.543999 192.065002 87.272003 205.072998 121.397003 220.095993 1380.753052 266.10199 24.875 END IONS BEGIN IONS SCANS=429 PEPMASS=334.16501 CHARGE=1 COLLISION_ENERGY=0.0 69.07 20.353001 70.065002 8.628 84.080002 6.38 93.07 6.978 121.064003 8.028 163.061996 38.216 173.496994 30.360001 176.070007 12.718 179.070007 10.439 191.057007 42.326 206.080994 498.428009 248.091003 11.498 266.10199 3.801 274.143005 236.005005 276.231995 65.841003 END IONS BEGIN IONS SCANS=430 PEPMASS=334.27399 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 22.601999 69.07 28.812 70.065002 55.416 84.080002 35.612999 112.074997 45.143002 126.091003 30.277 146.095993 14.817 173.494995 50.573002 206.080994 88.614998 230.188995 7.363 248.235992 17.082001 258.221008 19.374001 274.143005 31.506001 276.231995 524.473022 END IONS BEGIN IONS SCANS=431 PEPMASS=335.14899 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 18.326 67.054001 12.416 79.054001 20.267 81.07 21.403999 107.084999 17.785 160.050995 34.286999 175.039001 56.313999 188.046005 243.539001 189.054001 51.752998 201.054001 404.592987 215.070007 59.844002 271.131989 321.006012 289.140991 691.664978 END IONS BEGIN IONS SCANS=432 PEPMASS=335.15201 CHARGE=1 COLLISION_ENERGY=0.0 53.276001 44.869999 57.07 27.239 60.955002 56.178001 89.058998 97.693001 91.054001 45.634998 131.0 268.136993 140.983994 462.341003 155.0 209.783997 173.5 273.548004 174.988998 236.677002 189.005005 272.450012 225.041 343.446991 244.835999 30.205 251.057999 32.792 265.071991 15.646 270.868011 67.995003 END IONS BEGIN IONS SCANS=433 PEPMASS=335.18301 CHARGE=1 COLLISION_ENERGY=0.0 63.299 101.711998 69.223 91.973999 74.403999 106.666 79.75 110.042 93.609001 112.050003 129.445007 99.148003 139.035995 165.263 155.229004 95.858002 159.307999 117.287003 END IONS BEGIN IONS SCANS=434 PEPMASS=335.22 CHARGE=1 COLLISION_ENERGY=0.0 73.901001 41.354 76.519997 43.335999 80.676003 49.112999 80.856003 44.333 83.767998 43.088001 110.439003 43.508999 137.130005 45.848 149.412994 46.029999 173.496002 466.218994 195.065002 70.877998 245.537994 51.026001 292.734009 55.265999 END IONS BEGIN IONS SCANS=435 PEPMASS=335.22 CHARGE=1 COLLISION_ENERGY=0.0 81.069 63.089001 83.805 182.904999 95.084999 59.005001 119.084999 54.243 121.100998 48.362 139.531998 45.816002 173.132004 44.948002 173.494995 317.433014 198.690002 37.474998 271.662994 38.050999 299.200012 55.186001 310.639008 53.486 END IONS BEGIN IONS SCANS=436 PEPMASS=335.22 CHARGE=0 COLLISION_ENERGY=0.0 50.417 18.909 71.111 20.509001 71.606003 23.16 81.069 34.345001 86.106003 22.937 109.064003 24.065001 123.410004 22.989 154.574005 22.014 173.498001 244.572006 206.080994 138.955994 207.084 195.145996 221.873001 25.077999 275.145996 119.139999 276.895996 19.659 277.234985 25.299 278.501007 21.719 END IONS BEGIN IONS SCANS=437 PEPMASS=335.22 CHARGE=1 COLLISION_ENERGY=0.0 51.014 36.82 52.119999 82.262001 55.803001 50.984001 92.556999 43.830002 123.055 38.327999 173.496994 286.979004 175.039001 128.5 177.143997 36.459999 182.557999 35.570999 203.033005 224.050003 245.212006 36.216 END IONS BEGIN IONS SCANS=438 PEPMASS=335.22 CHARGE=1 COLLISION_ENERGY=0.0 50.827999 40.071999 51.995998 41.245998 54.606998 58.562 59.630001 43.259998 63.826 46.859001 90.856003 47.796001 148.735992 311.049011 173.494003 201.190994 205.399994 41.421001 220.095993 83.624001 221.100998 84.919998 END IONS BEGIN IONS SCANS=439 PEPMASS=335.22101 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 193.149002 79.054001 249.440994 91.054001 498.122009 93.07 349.798004 105.07 345.036011 119.057999 234.084 173.496002 1138.583984 198.005005 22.372 239.179001 76.897003 257.188995 69.474998 257.368011 19.736 275.200012 250.645004 289.144012 58.491001 END IONS BEGIN IONS SCANS=440 PEPMASS=336.14401 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 29.784 67.054001 32.708 81.07 108.669998 95.084999 123.028 98.096001 47.766998 123.068001 281.578003 126.091003 173.682999 168.100998 58.536999 169.048996 33.112 173.492996 29.667999 193.048996 19.052999 245.117004 4.072 249.112 6.652 273.112 32.66 END IONS BEGIN IONS SCANS=441 PEPMASS=336.181 CHARGE=1 COLLISION_ENERGY=0.0 69.07 68.039001 79.054001 13.273 91.054001 29.691 107.084999 14.878 135.080002 95.035004 151.074997 298.330994 153.089996 12.1 165.089996 198.811996 173.498001 21.396999 219.136993 13.106 222.112 23.389 233.153 7.898 250.106995 3.438 268.117004 197.181 291.346985 3.432 END IONS BEGIN IONS SCANS=442 PEPMASS=336.254 CHARGE=1 COLLISION_ENERGY=0.0 57.435001 15.238 64.691002 16.862 66.063004 16.438 67.597 16.943001 70.065002 715.596985 93.146004 17.165001 173.5 122.192001 246.735001 14.478 266.993988 18.971001 280.873993 16.414 302.436005 14.884 END IONS BEGIN IONS SCANS=443 PEPMASS=337.16501 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 31.18 79.054001 18.926001 81.07 347.076996 95.084999 119.124001 99.080002 354.493011 123.043999 26.009001 141.089996 20.028 159.100998 11.221 173.496002 19.737 197.080002 8.529 223.059006 6.052 245.115997 4.616 273.112 4.554 291.122009 11.139 304.537994 1.148 END IONS BEGIN IONS SCANS=444 PEPMASS=337.168 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 9.171 57.935001 10.855 67.054001 40.196999 69.07 22.764999 81.07 28.108 95.084999 30.43 116.984001 306.556 131.0 726.955994 140.983994 618.028992 143.0 515.97699 174.988998 636.357971 189.005005 981.320984 225.041 349.114014 239.057007 277.938995 END IONS BEGIN IONS SCANS=445 PEPMASS=337.23599 CHARGE=1 COLLISION_ENERGY=0.0 50.078999 50.071999 61.929001 50.637001 80.152 50.551998 98.239998 50.599998 135.080002 53.935001 165.089996 100.248001 173.496002 468.345001 182.671997 60.173 188.809998 62.179001 233.889999 53.258999 END IONS BEGIN IONS SCANS=446 PEPMASS=337.27399 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 122.978996 69.069 83.102997 81.069 187.509003 95.084999 119.421997 109.100998 69.713997 148.731003 113.112999 173.496994 164.615997 263.237 33.296001 END IONS BEGIN IONS SCANS=447 PEPMASS=338.34201 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 399.390015 57.07 371.68399 69.07 514.041016 83.084999 404.536011 95.084999 158.546005 97.100998 199.356995 149.132004 91.781998 173.496994 619.184998 196.085999 13.102 216.897995 10.611 252.972 11.356 270.010986 14.305 277.291992 9.907 END IONS BEGIN IONS SCANS=448 PEPMASS=339.121 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 32.320999 56.964001 110.168999 74.955002 29.162001 83.084999 35.112999 83.777 32.474998 148.727997 214.451996 173.494995 177.964996 177.042999 50.418999 179.070007 63.694 225.042999 65.587997 237.042999 49.705002 255.052994 69.783997 273.063995 35.145 295.084015 34.007 END IONS BEGIN IONS SCANS=449 PEPMASS=339.159 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 62.560001 56.752998 36.049999 69.032997 40.527 77.626999 38.801998 77.939003 36.411999 79.054001 44.491001 148.729004 345.682007 173.496994 237.223999 269.115997 76.783997 274.859009 40.964001 297.113007 40.504002 END IONS BEGIN IONS SCANS=450 PEPMASS=339.30499 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 89.620003 81.069 300.812012 95.084999 308.778015 105.069 153.095001 109.100998 187.279999 119.084999 168.352997 159.115997 126.842003 173.496994 333.726013 201.164001 24.459999 215.179001 29.531 229.194 70.681 243.210007 50.890999 263.829987 15.429 END IONS BEGIN IONS SCANS=451 PEPMASS=340.17599 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 11.854 59.049 13.913 91.054001 25.371 105.069 18.134001 119.049004 16.951 121.064003 42.394001 151.074997 84.554001 173.501007 38.494999 206.080002 47.613998 217.121994 51.519001 220.095993 116.959 235.132004 161.843002 250.106995 92.205002 286.143005 36.944 304.153992 195.623001 END IONS BEGIN IONS SCANS=452 PEPMASS=340.285 CHARGE=1 COLLISION_ENERGY=0.0 52.006001 59.896 63.797001 39.111 67.054001 71.999001 81.069 100.012001 93.069 148.572006 108.541 36.842999 145.270004 38.936001 159.306 27.9 169.682999 22.855 173.496994 1276.439941 276.016998 30.975 END IONS BEGIN IONS SCANS=453 PEPMASS=340.285 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 397.209991 60.043999 771.494995 69.07 540.099976 81.07 447.35199 83.084999 371.308014 95.084999 365.97699 142.158005 280.786011 154.121994 121.336998 172.132996 33.487999 173.496994 872.072998 226.572006 8.712 245.225998 73.610001 249.804001 3.602 263.235992 144.544998 280.263 524.950989 END IONS BEGIN IONS SCANS=454 PEPMASS=341.30499 CHARGE=1 COLLISION_ENERGY=0.0 57.033001 962.799988 71.084999 379.0 81.069 123.735001 85.100998 155.626007 95.084999 272.25 109.100998 38.812 173.498001 802.835999 195.438995 15.221 197.240997 26.764 213.761002 32.518002 267.268005 9.69 268.487 17.416 END IONS BEGIN IONS SCANS=455 PEPMASS=341.32101 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 36.233002 81.07 159.725998 93.07 54.882999 95.084999 162.682007 107.084999 74.170998 109.100998 60.584 123.115997 56.784 173.498001 264.006989 175.147995 38.084 187.160995 26.954 203.179001 40.519001 224.953003 25.372999 END IONS BEGIN IONS SCANS=456 PEPMASS=342.168 CHARGE=1 COLLISION_ENERGY=0.0 56.929001 36.955002 57.889999 34.945 65.976997 33.872002 66.740997 35.401001 84.602997 33.897999 148.731995 277.696014 173.496002 230.977997 184.778 40.533001 219.783997 34.223999 273.087006 174.320007 274.105011 67.177002 END IONS BEGIN IONS SCANS=457 PEPMASS=342.30099 CHARGE=1 COLLISION_ENERGY=0.0 52.375999 60.723999 57.917 44.265999 65.299004 43.946999 106.007004 50.291 110.583 45.695999 121.629997 50.561001 130.356003 42.148998 169.951004 44.022999 173.496002 437.222992 222.231003 39.314999 258.105011 53.721001 312.837006 46.358002 END IONS BEGIN IONS SCANS=458 PEPMASS=342.30099 CHARGE=1 COLLISION_ENERGY=0.0 50.808998 39.998001 67.054001 50.687 80.931 53.610001 96.198997 49.812 107.084999 56.113998 148.731003 413.364014 173.5 229.132996 243.210007 46.176998 279.233002 61.105 END IONS BEGIN IONS SCANS=459 PEPMASS=343.05801 CHARGE=1 COLLISION_ENERGY=0.0 55.081001 17.398001 79.054001 29.243999 80.021004 17.865 85.028 64.779999 91.054001 36.022999 97.028 27.193001 135.080002 75.079002 151.074997 94.915001 165.089996 272.924988 173.498993 198.744003 181.085007 126.528 196.695999 19.723 261.532013 19.582001 END IONS BEGIN IONS SCANS=460 PEPMASS=343.13901 CHARGE=1 COLLISION_ENERGY=0.0 69.032997 61.185001 79.054001 69.926003 85.028 152.682999 91.054001 108.017998 135.080002 296.493011 151.074997 223.225006 153.089996 53.91 165.091003 729.455994 181.085007 253.324005 219.100998 1.04 228.287994 3.329 231.100998 0.988 247.095993 1.008 282.125 0.534 283.132996 0.67 END IONS BEGIN IONS SCANS=461 PEPMASS=343.15399 CHARGE=1 COLLISION_ENERGY=0.0 53.962002 29.198999 55.063 34.084 79.054001 168.858994 81.07 50.110001 91.054001 191.998001 135.080002 165.876007 148.733002 172.921997 151.074997 131.320999 165.089996 684.234009 173.496994 905.047974 225.089996 439.777008 239.106003 392.428009 252.113998 301.595001 255.136993 368.011993 268.109009 428.066986 283.131989 849.564026 311.127014 692.703003 END IONS BEGIN IONS SCANS=462 PEPMASS=344.147 CHARGE=1 COLLISION_ENERGY=0.0 51.004002 48.791 59.375999 20.507999 66.799004 18.802 79.820999 22.195999 82.351997 20.823 94.976997 18.875 158.908997 17.080999 173.496994 1187.265991 175.848999 18.799 253.080994 23.962 257.063995 19.827999 258.072998 203.378998 275.075012 33.917 276.083008 257.493988 END IONS BEGIN IONS SCANS=463 PEPMASS=344.18399 CHARGE=1 COLLISION_ENERGY=0.0 59.563999 53.987 65.904999 59.512001 148.729004 399.93399 166.501007 56.358002 173.5 309.437988 221.671997 62.874001 249.925995 57.898998 END IONS BEGIN IONS SCANS=464 PEPMASS=344.31601 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 24.596001 56.049 28.791 60.043999 364.207001 67.054001 19.966 69.069 20.34 88.074997 189.658997 173.496002 31.202 177.231995 3.8 200.177002 4.607 252.268005 16.077 254.283005 6.003 264.268005 12.942 270.278992 14.461 282.278992 106.970001 300.289001 156.378006 END IONS BEGIN IONS SCANS=465 PEPMASS=345.07401 CHARGE=1 COLLISION_ENERGY=0.0 53.223999 40.213001 71.122002 46.432999 95.987999 40.368 104.450996 42.919998 105.456001 52.108002 148.731003 284.07901 173.496002 259.091003 199.110992 195.363998 200.623001 39.424 END IONS BEGIN IONS SCANS=466 PEPMASS=345.095 CHARGE=1 COLLISION_ENERGY=0.0 51.293999 38.014999 51.473 47.873001 86.605003 42.132999 87.806999 42.560001 105.051003 39.525002 123.683998 39.685001 138.778 39.625 167.356995 39.52 168.067001 43.373001 173.498993 546.551025 233.041 45.109001 END IONS BEGIN IONS SCANS=467 PEPMASS=345.095 CHARGE=1 COLLISION_ENERGY=0.0 53.863998 29.663 56.558998 29.447001 71.737999 30.511999 80.973 36.654999 90.125999 30.052999 109.035004 30.937 148.729996 277.378998 173.498001 197.923996 177.050995 214.518005 200.731995 33.604 222.274994 37.073002 301.105011 52.236 END IONS BEGIN IONS SCANS=468 PEPMASS=345.13101 CHARGE=1 COLLISION_ENERGY=0.0 66.230003 33.835999 81.069 93.344002 87.898003 37.049999 91.054001 53.737999 96.012001 36.563 123.443001 35.275002 160.190002 31.02 173.496994 384.415985 191.031006 78.025002 193.878998 37.731998 233.266006 35.012001 273.18399 72.984001 293.186005 37.390999 END IONS BEGIN IONS SCANS=469 PEPMASS=346.22299 CHARGE=1 COLLISION_ENERGY=0.0 52.886002 24.167999 54.631001 28.16 59.374001 30.08 87.196999 27.343 121.064003 40.355999 123.080002 29.961 151.074997 34.757 173.498001 269.199005 181.085007 153.244995 251.815002 28.492001 258.967987 27.679001 282.822998 29.945999 283.153992 196.617004 END IONS BEGIN IONS SCANS=470 PEPMASS=347.08801 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 83.310997 69.069 23.222 71.606003 22.422001 91.054001 26.115999 94.954002 22.936001 134.059006 22.76 149.046997 47.772999 173.496002 424.539001 192.065002 160.539993 193.048996 76.619003 218.080994 51.528 250.070007 38.233002 END IONS BEGIN IONS SCANS=471 PEPMASS=347.09 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 35.124001 90.815002 34.504002 90.990997 33.771 98.146004 32.653999 124.174004 36.745998 155.100006 43.972 173.498001 494.951996 181.016998 53.646 213.126007 36.585999 223.026993 54.595001 237.024994 36.09 264.977997 35.224998 267.016998 72.136002 END IONS BEGIN IONS SCANS=472 PEPMASS=347.10999 CHARGE=1 COLLISION_ENERGY=0.0 51.922001 37.437 60.785 41.193001 63.629002 43.438999 82.166 41.167 83.231003 40.202999 106.575996 39.105 127.933998 39.673 132.337006 37.958 173.496002 498.548004 215.772003 40.303001 233.041 99.875 278.355011 41.099998 END IONS BEGIN IONS SCANS=473 PEPMASS=347.11099 CHARGE=1 COLLISION_ENERGY=0.0 56.965 63.236 62.063999 43.643002 62.624001 44.585999 67.359001 47.637001 86.833 50.233002 89.122002 53.143002 142.927002 47.331001 152.740005 42.470001 168.548996 43.922001 173.498001 467.110992 218.720001 48.171001 235.863007 48.518002 END IONS BEGIN IONS SCANS=474 PEPMASS=347.11099 CHARGE=1 COLLISION_ENERGY=0.0 56.251999 53.175999 83.747002 56.345001 95.276001 63.229 99.057999 57.081001 152.507996 57.125999 173.496994 598.382019 196.520004 58.972 275.473999 55.688999 END IONS BEGIN IONS SCANS=475 PEPMASS=347.11099 CHARGE=1 COLLISION_ENERGY=0.0 59.837002 58.084 62.945 58.580002 67.011002 55.116001 79.373001 59.030998 90.776001 56.612 109.011002 60.298 163.888 55.743999 173.498001 596.534973 END IONS BEGIN IONS SCANS=476 PEPMASS=347.11099 CHARGE=1 COLLISION_ENERGY=0.0 50.196999 60.665001 51.372002 57.618999 79.491997 69.295998 114.195 56.799999 115.042 57.375 173.498993 628.570007 187.106003 69.674004 END IONS BEGIN IONS SCANS=477 PEPMASS=347.11301 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 11.785 67.054001 10.512 81.069 79.110001 95.084999 53.844002 99.080002 47.456001 137.022995 197.358002 148.729996 30.673 173.496994 37.639 205.013 38.316002 219.028 31.823 223.022995 36.522999 235.022995 26.798 251.018005 263.627014 269.079987 23.705 287.091003 92.216003 311.09201 18.615999 END IONS BEGIN IONS SCANS=478 PEPMASS=347.147 CHARGE=1 COLLISION_ENERGY=0.0 51.256001 37.667 55.450001 15.737 86.787003 32.882999 87.058998 16.83 95.084999 30.524 99.660004 16.197001 150.063995 46.004002 173.496994 623.661011 202.098007 50.146 217.121994 449.493988 220.070007 580.185974 221.078003 497.032013 287.123993 70.549004 299.125 385.067993 END IONS BEGIN IONS SCANS=479 PEPMASS=347.147 CHARGE=1 COLLISION_ENERGY=0.0 53.534 45.999001 54.487999 44.402 67.054001 51.729 74.106003 52.0 87.289001 46.236 113.029999 47.759998 138.604004 44.849998 160.470993 43.519001 164.763 41.917 173.496994 351.744995 245.695007 45.359001 264.557007 43.280998 266.417999 43.125 297.518005 53.757 303.156006 44.321999 END IONS BEGIN IONS SCANS=480 PEPMASS=347.18301 CHARGE=1 COLLISION_ENERGY=0.0 61.743 45.056 86.795998 119.343002 95.084999 59.632999 133.063995 64.872002 139.125 56.433998 157.192001 53.051998 173.498993 241.128006 179.070007 91.707001 206.828003 51.698002 276.460999 53.571999 283.971985 51.702 290.516998 56.109001 311.497009 55.694 END IONS BEGIN IONS SCANS=481 PEPMASS=347.186 CHARGE=0 COLLISION_ENERGY=0.0 57.07 96.771004 69.032997 62.435001 93.07 49.650002 95.084999 78.902 97.064003 67.917 123.043999 61.793999 159.115997 33.000999 173.496002 312.419006 177.126999 27.111 191.143005 21.341 219.138 22.445999 249.112 26.712999 263.127991 32.566002 287.127014 56.209999 327.089996 50.724998 END IONS BEGIN IONS SCANS=482 PEPMASS=347.19699 CHARGE=1 COLLISION_ENERGY=0.0 69.032997 61.119999 71.049004 6.44 86.059998 14.862 121.065002 16.473 151.074997 29.864 173.498993 37.465 179.070007 59.844002 194.080994 127.674004 206.080994 243.074005 234.112 175.158005 262.106995 220.878006 269.153015 7.147 END IONS BEGIN IONS SCANS=483 PEPMASS=348.181 CHARGE=1 COLLISION_ENERGY=0.0 53.821999 12.03 69.042 94.624001 72.727997 5.098 81.445999 5.262 111.999001 5.295 121.064003 29.339001 151.074997 65.617996 173.496002 193.524994 179.067001 235.459 194.080994 399.738007 206.080994 705.791016 234.112 416.404999 262.106995 719.221985 276.231995 28.875 280.117004 4.463 287.444 6.193 293.872009 5.683 END IONS BEGIN IONS SCANS=484 PEPMASS=348.21701 CHARGE=1 COLLISION_ENERGY=0.0 50.279999 7.166 54.029999 7.488 56.164001 6.437 67.054001 7.874 69.07 17.049 120.056999 8.644 163.061996 33.796001 173.494003 36.057999 191.057007 31.790001 194.080994 62.473999 204.065002 24.882999 206.080994 518.674011 262.143005 68.066002 274.143005 18.783001 280.153992 123.314003 312.848999 7.435 END IONS BEGIN IONS SCANS=485 PEPMASS=349.16299 CHARGE=1 COLLISION_ENERGY=0.0 95.049004 98.073997 99.355003 42.307999 130.130997 43.827999 155.319 42.631001 169.779999 41.495998 173.496002 529.481018 233.389999 50.666 255.806 100.614998 298.151001 50.901001 END IONS BEGIN IONS SCANS=486 PEPMASS=349.19901 CHARGE=1 COLLISION_ENERGY=0.0 59.522999 49.411999 69.820999 63.785999 81.109001 61.348 91.255997 59.973999 121.183998 65.560997 139.352997 68.361 173.498993 392.300995 236.882004 62.012001 295.5 60.493 313.177002 59.025002 END IONS BEGIN IONS SCANS=487 PEPMASS=349.19901 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 68.869003 81.069 46.950001 91.054001 28.389999 93.07 36.596001 109.100998 41.047001 110.103996 32.806999 156.110001 31.136 173.117004 66.897003 173.496994 421.855011 174.119995 67.740997 196.141006 25.815001 238.022003 21.752001 252.481995 22.438 278.218994 44.408001 310.630005 22.275999 329.304993 21.023001 END IONS BEGIN IONS SCANS=488 PEPMASS=349.19901 CHARGE=1 COLLISION_ENERGY=0.0 58.25 35.849998 69.412003 32.063 77.584999 32.768002 91.077003 64.780998 127.038002 51.449001 167.033005 35.319 173.498993 229.416 219.065002 48.738998 247.059006 100.584 275.053009 62.873001 279.132996 79.019997 280.140991 42.602001 281.14801 120.712997 END IONS BEGIN IONS SCANS=489 PEPMASS=349.19901 CHARGE=1 COLLISION_ENERGY=0.0 51.727001 46.203999 57.215 46.833 58.702 46.236 59.313999 48.91 81.069 48.438999 112.357002 87.468002 146.270996 45.337002 150.535004 42.855999 164.037994 45.320999 173.496994 395.838013 237.742004 48.312 296.373993 52.366001 END IONS BEGIN IONS SCANS=490 PEPMASS=349.20099 CHARGE=1 COLLISION_ENERGY=0.0 57.07 411.432007 69.032997 67.717003 91.054001 24.834 93.07 40.334999 95.084999 48.964001 129.054001 29.309 161.132004 29.215 173.044006 25.103001 173.494003 32.362999 189.054001 35.509998 231.100998 31.125 247.132996 33.048 249.112 52.462002 265.143005 102.328003 289.143005 12.433 313.179993 23.823 END IONS BEGIN IONS SCANS=491 PEPMASS=349.21201 CHARGE=1 COLLISION_ENERGY=0.0 62.060001 5.55 95.059998 3.686 174.054993 49.931 178.072998 22.201 190.085999 19.816999 220.095993 83.350998 235.106995 58.542999 265.118011 83.731003 279.134003 220.240997 280.141998 118.231003 281.148987 334.720001 END IONS BEGIN IONS SCANS=492 PEPMASS=349.25299 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 165.307007 81.07 193.632996 93.07 224.358994 95.084999 315.545013 107.084999 237.477997 119.084999 244.718002 157.100998 219.061005 171.115997 83.309998 173.496994 658.471008 185.132004 434.561005 207.084 82.361 213.126999 492.987 255.173996 48.819 281.157013 42.044998 291.209991 22.618 293.218994 106.001999 307.204987 57.522999 END IONS BEGIN IONS SCANS=493 PEPMASS=350.16 CHARGE=1 COLLISION_ENERGY=0.0 51.292 53.659 54.801998 40.573002 59.046001 38.358002 61.054001 37.229 61.368999 46.449001 64.750999 42.028 127.164001 35.172001 173.498993 684.872986 175.037994 233.966995 176.621002 40.959 191.082001 42.066002 203.033005 317.050995 215.753998 43.326 259.096985 74.476997 END IONS BEGIN IONS SCANS=494 PEPMASS=350.16 CHARGE=1 COLLISION_ENERGY=0.0 69.069 50.472 91.054001 11.477 93.07 12.017 121.064003 48.380001 151.074997 83.237 165.054001 64.844002 179.070007 163.005005 206.080994 82.110001 218.080994 113.265999 236.091003 679.13501 246.074997 29.570999 264.085999 99.288002 304.153992 540.184021 END IONS BEGIN IONS SCANS=495 PEPMASS=351.215 CHARGE=1 COLLISION_ENERGY=0.0 53.112 32.570999 62.493999 35.924 68.476997 35.849998 74.565002 36.446999 85.369003 37.813999 116.984001 33.993999 173.498993 414.153015 179.563995 36.438999 205.744003 42.798 233.514999 40.379002 262.419006 39.970001 267.105011 35.719002 277.070007 54.723999 293.052002 47.832001 305.175995 41.021999 331.915985 34.365002 END IONS BEGIN IONS SCANS=496 PEPMASS=351.215 CHARGE=1 COLLISION_ENERGY=0.0 52.320999 50.848999 53.603001 42.674 72.825996 41.689999 74.894997 40.098 84.887001 40.205002 87.803001 402.415009 148.770004 39.595001 155.041 41.313999 173.496002 971.260986 187.904999 37.032001 207.522995 39.914001 211.531998 36.417999 217.121002 62.098999 END IONS BEGIN IONS SCANS=497 PEPMASS=351.215 CHARGE=1 COLLISION_ENERGY=0.0 53.179001 24.25 56.964001 138.714996 63.478001 23.030001 95.084999 35.563999 97.967003 54.722 108.093002 26.969 123.011002 28.462999 130.998993 36.191002 165.302002 22.434999 173.5 178.350998 179.069 55.666 203.059006 27.143999 262.963013 29.188999 265.263 22.756001 277.147003 30.893 315.162994 265.661987 END IONS BEGIN IONS SCANS=498 PEPMASS=351.215 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 26.892 56.964001 36.091 79.054001 27.445 79.801003 26.024 84.959 126.813004 135.080002 110.667 148.733002 149.481995 165.089996 198.063004 173.5 79.269997 249.042999 44.900002 267.053009 91.085999 269.795013 23.164 285.063995 22.871 315.179993 37.231998 END IONS BEGIN IONS SCANS=499 PEPMASS=351.215 CHARGE=1 COLLISION_ENERGY=0.0 52.554001 27.016001 55.054001 30.153 67.054001 48.548 81.07 33.424999 95.084999 89.75 108.651001 27.839001 140.75 28.253 173.496994 488.274994 175.037994 44.944 197.751999 26.693001 245.115997 33.973999 263.105011 28.412001 273.110992 56.674 275.063995 36.043999 END IONS BEGIN IONS SCANS=500 PEPMASS=351.26901 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 72.093002 93.07 99.339996 95.084999 107.503998 107.084999 73.616997 119.084999 82.485001 135.117004 74.388 148.731003 79.551003 173.498001 170.302994 197.132004 75.555 215.143005 134.781998 323.273987 30.381001 END IONS BEGIN IONS SCANS=501 PEPMASS=352.17599 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 39.449001 72.081001 15.552 74.059998 16.333 81.07 32.208 100.074997 111.108002 123.043999 32.348 142.121994 553.132019 148.731995 26.834 165.054001 44.268002 173.496002 101.290001 232.606003 13.632 248.916 13.848 END IONS BEGIN IONS SCANS=502 PEPMASS=352.17599 CHARGE=1 COLLISION_ENERGY=0.0 57.033001 22.573999 69.069 57.300999 71.049004 40.712002 93.069 41.082001 97.064003 103.033997 115.074997 95.296997 123.043999 87.657997 167.033005 129.076004 173.496002 145.761002 193.048996 34.424999 195.028 68.436996 218.666 12.898 258.718994 12.469 265.105988 45.813 289.106995 52.453999 END IONS BEGIN IONS SCANS=503 PEPMASS=353.15701 CHARGE=1 COLLISION_ENERGY=0.0 57.07 34.132999 78.871002 31.464001 80.205002 31.493999 94.044998 35.445 104.012001 44.917999 149.169006 37.527 164.692993 38.286999 173.496994 473.416992 181.569 34.813999 244.276001 31.628 290.619995 38.313 323.145996 137.815994 END IONS BEGIN IONS SCANS=504 PEPMASS=353.23199 CHARGE=1 COLLISION_ENERGY=0.0 56.965 94.079002 67.054001 191.278 81.069 253.375 91.054001 383.535004 95.084999 111.146004 105.069 265.619995 173.496994 1879.631958 184.123993 33.459999 209.287994 45.004002 239.179001 24.367001 257.188995 24.393 262.089996 28.365 275.200012 44.07 296.050995 38.066002 299.200012 7.418 END IONS BEGIN IONS SCANS=505 PEPMASS=353.23001 CHARGE=1 COLLISION_ENERGY=0.0 54.022999 74.370003 67.054001 67.746002 69.069 61.041 69.333 64.057999 73.059998 63.952999 80.889 61.188999 163.796997 64.762001 173.498001 409.36499 199.966003 66.067001 246.656006 67.448997 END IONS BEGIN IONS SCANS=506 PEPMASS=353.23001 CHARGE=1 COLLISION_ENERGY=0.0 57.07 59.798 88.306 56.458 94.800003 52.983002 109.100998 58.118 120.887001 51.472 133.100006 51.507999 173.498993 481.196991 210.565994 51.048 264.675995 51.148998 299.200012 86.267998 END IONS BEGIN IONS SCANS=507 PEPMASS=353.284 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 38.903999 81.069 103.841003 93.07 60.869999 95.084999 103.261002 109.100998 63.022999 133.100998 66.114998 157.100998 60.25 173.498993 104.248001 199.147995 76.702003 225.162994 25.323999 240.210007 23.072001 255.210999 24.731001 259.376007 22.580999 295.242004 89.374001 325.289001 22.895 END IONS BEGIN IONS SCANS=508 PEPMASS=355.285 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 47.438 67.054001 163.005997 69.07 59.084999 81.07 186.770996 95.084999 148.363998 109.100998 82.838997 121.100998 45.984001 161.132004 29.518 173.492996 28.438999 245.225998 97.290001 263.235992 90.120003 265.252014 5.859 297.468994 5.565 308.898987 9.722 END IONS BEGIN IONS SCANS=509 PEPMASS=357.17001 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 42.151001 69.032997 173.063995 81.07 120.339996 105.069 111.695 131.085007 165.985001 157.100998 116.519997 159.115997 435.377014 173.496994 102.614998 187.110992 32.837002 201.126999 96.831001 229.121994 91.089996 251.106995 45.071999 253.121994 37.237 269.117004 142.414001 297.112 19.879 311.164001 132.459 END IONS BEGIN IONS SCANS=510 PEPMASS=357.31601 CHARGE=0 COLLISION_ENERGY=0.0 81.069 733.466003 93.069 372.031006 95.084999 781.268005 107.084999 438.529999 109.100998 424.032013 149.132004 130.987 173.496994 327.787994 189.162994 79.195 203.179001 64.316002 217.195007 84.537003 229.194 49.182999 243.210007 26.864 247.205002 28.551001 275.237 23.775999 299.27301 112.985001 300.277008 17.952999 304.963989 8.441 317.207001 5.007 END IONS BEGIN IONS SCANS=511 PEPMASS=358.12701 CHARGE=1 COLLISION_ENERGY=0.0 53.487 17.815001 62.178001 18.469999 63.952999 19.037001 66.884003 21.098 90.240997 20.737 148.731995 164.035995 173.496994 123.011002 208.093002 20.667999 239.033997 20.493999 255.858002 23.139999 269.11499 27.846001 313.104004 456.679993 314.135986 47.639999 315.602997 19.329 END IONS BEGIN IONS SCANS=512 PEPMASS=359.147 CHARGE=1 COLLISION_ENERGY=0.0 51.436001 45.057999 60.474998 38.709999 67.040001 44.979 85.656998 42.835999 101.572998 46.790001 102.490997 43.777 155.688004 47.015999 158.996994 49.220001 173.496994 591.843018 242.360992 49.771999 END IONS BEGIN IONS SCANS=513 PEPMASS=359.147 CHARGE=1 COLLISION_ENERGY=0.0 52.973 42.429001 59.104 50.604 62.706001 48.993 66.168999 54.049999 81.986 94.015999 133.791 47.261002 173.496002 563.283997 188.904007 50.237999 201.604004 49.125999 END IONS BEGIN IONS SCANS=514 PEPMASS=359.147 CHARGE=1 COLLISION_ENERGY=0.0 58.126999 51.168999 76.458 50.678001 87.338997 57.612999 89.785004 60.046001 92.355003 55.869999 121.192001 54.813999 168.869995 53.285999 173.496002 616.525024 END IONS BEGIN IONS SCANS=515 PEPMASS=359.147 CHARGE=1 COLLISION_ENERGY=0.0 51.203999 40.173 55.082001 43.832001 68.588997 43.469002 73.444 42.748001 88.619003 45.955002 102.227997 43.832001 109.445 44.842999 128.026001 47.780998 173.496002 425.058014 180.231995 39.782001 209.931 44.300999 220.533005 44.191002 237.100006 43.428001 239.070999 50.608002 END IONS BEGIN IONS SCANS=516 PEPMASS=359.147 CHARGE=1 COLLISION_ENERGY=0.0 53.471001 37.936001 55.245998 36.174 58.348 38.804001 64.513 41.861 88.424004 37.231998 148.731003 337.830994 173.496994 252.914993 205.074005 48.326 208.942001 42.560001 220.132004 42.304001 231.292007 39.464001 270.463989 44.592999 END IONS BEGIN IONS SCANS=517 PEPMASS=359.186 CHARGE=1 COLLISION_ENERGY=0.0 55.933998 44.291 69.032997 67.528 91.054001 61.396 93.07 61.358002 105.07 55.352001 148.731995 102.161003 171.115997 46.780998 173.496002 134.348007 189.126999 61.261002 224.983994 63.367001 231.136993 90.727997 249.992004 29.671 268.002014 48.571999 271.134003 24.044001 279.694 23.301001 325.858002 20.018 END IONS BEGIN IONS SCANS=518 PEPMASS=361.16299 CHARGE=1 COLLISION_ENERGY=0.0 57.054001 60.591999 67.054001 69.917999 73.389 53.751999 81.07 99.521004 92.204002 61.146 114.865997 54.174999 169.022003 50.953999 173.496002 380.492004 196.354004 52.233002 203.246002 57.254002 221.080994 59.963001 END IONS BEGIN IONS SCANS=519 PEPMASS=361.21301 CHARGE=1 COLLISION_ENERGY=0.0 56.369999 3.142 58.703999 2.872 86.059998 472.914001 122.023003 4.728 176.070007 19.51 178.048996 19.788 192.065002 28.711 193.072998 37.146999 206.080994 24.611 208.095993 282.898987 276.158997 57.507999 277.118011 11.996 291.132996 10.05 292.140991 16.275999 END IONS BEGIN IONS SCANS=520 PEPMASS=362.19699 CHARGE=1 COLLISION_ENERGY=0.0 52.074001 12.096 55.047001 61.284 62.234001 7.103 69.07 62.244999 82.065002 41.504002 91.054001 20.466999 121.064003 54.812 151.074997 74.190002 173.494003 145.514999 194.080994 228.330002 206.080994 473.269989 220.095993 122.567001 232.095993 574.44397 248.126999 1032.469971 276.122986 355.328003 300.158997 71.612999 316.190002 219.509003 END IONS BEGIN IONS SCANS=521 PEPMASS=362.19699 CHARGE=1 COLLISION_ENERGY=0.0 69.032997 2.655 87.043999 151.869003 91.054001 4.874 95.084999 3.029 121.065002 6.994 122.023003 8.652 176.070007 45.459 178.048996 51.838001 192.065002 61.646 193.072998 74.406998 206.080994 51.676998 208.095993 283.924011 263.11499 26.728001 278.10199 56.007 279.109009 15.909 292.117004 89.106003 293.125 65.226997 END IONS BEGIN IONS SCANS=522 PEPMASS=363.142 CHARGE=1 COLLISION_ENERGY=0.0 81.07 27.641001 101.058998 33.786999 121.064003 49.109001 123.041 92.706001 151.074997 63.866001 173.496002 116.014 181.085007 167.542999 192.860001 15.502 203.067001 96.681 245.078003 56.118999 245.990005 14.229 261.846008 14.759 303.119995 237.718002 END IONS BEGIN IONS SCANS=523 PEPMASS=363.17801 CHARGE=1 COLLISION_ENERGY=0.0 51.528 20.632999 53.021999 20.818001 55.654999 20.923 109.064003 31.812 123.080002 30.968 148.733002 106.969002 151.074997 61.563999 153.091003 46.264999 173.494003 86.251999 181.085007 427.862 236.735992 17.174 257.114014 29.516001 289.140015 66.773003 329.171997 32.472 END IONS BEGIN IONS SCANS=524 PEPMASS=364.17599 CHARGE=1 COLLISION_ENERGY=0.0 69.07 31.045 83.012001 5.27 91.054001 7.381 149.059006 22.343 151.074997 54.986 165.054001 79.371002 173.496002 32.014999 176.070007 27.385 206.080994 73.028999 232.095993 179.569 250.106995 198.110992 260.091003 14.426 278.10199 30.398001 300.158997 15.246 318.169006 158.912994 328.153992 26.284 END IONS BEGIN IONS SCANS=525 PEPMASS=364.19101 CHARGE=1 COLLISION_ENERGY=0.0 58.950001 21.0 62.473 18.389999 72.07 20.044001 91.054001 167.781998 105.07 48.298 165.419998 20.74 165.798004 19.669001 170.425003 21.072001 173.496994 390.196991 214.871002 23.790001 219.136993 20.761999 223.369995 25.422001 285.122986 19.254 296.127991 162.179001 299.483002 21.400999 END IONS BEGIN IONS SCANS=526 PEPMASS=365.10599 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 24.243999 67.054001 82.546997 79.054001 94.189003 81.07 313.260986 95.084999 255.319 113.042 128.468002 123.066002 364.351013 163.039001 44.263 167.033005 226.322006 181.048996 25.584999 193.048996 156.412003 195.028 76.602997 245.117004 20.385 273.112 91.964996 301.088989 11.737 319.100006 35.965 END IONS BEGIN IONS SCANS=527 PEPMASS=365.15799 CHARGE=0 COLLISION_ENERGY=0.0 59.049 20.629 60.313999 24.940001 92.542999 23.208 109.082001 141.212997 121.065002 109.310997 123.061996 80.467003 151.074997 203.559998 173.496994 379.989014 181.085007 651.564026 203.067001 36.952999 213.389008 23.148001 225.830994 22.777 283.153015 178.998001 305.13501 859.296997 315.050995 10.999 END IONS BEGIN IONS SCANS=528 PEPMASS=365.194 CHARGE=1 COLLISION_ENERGY=0.0 54.023998 30.575001 57.449001 28.804001 81.07 34.056 91.296997 36.376999 105.07 49.043999 131.085007 44.463001 173.498001 305.432007 184.205002 31.969 192.065002 86.230003 215.080994 57.435001 236.091003 147.242004 267.015991 29.906 271.049011 26.031 297.144989 62.393002 311.151001 30.042999 END IONS BEGIN IONS SCANS=529 PEPMASS=367.19101 CHARGE=0 COLLISION_ENERGY=0.0 56.964001 30.358999 79.054001 12.882 84.959 96.609001 91.054001 21.0 121.064003 21.104 135.080002 45.513 151.074997 51.359001 165.089996 103.311996 191.106003 142.914001 203.106003 81.647003 205.121994 62.335999 215.106003 78.216003 255.052994 65.939003 268.109009 33.952 293.117004 35.799 299.127014 42.335999 321.101013 74.722 END IONS BEGIN IONS SCANS=530 PEPMASS=367.20999 CHARGE=0 COLLISION_ENERGY=0.0 59.049 37.924999 79.054001 38.284 81.069 88.431 91.802002 90.788002 95.084999 108.371002 123.080002 46.259998 167.033005 50.377998 173.496002 403.828003 193.048004 39.326 222.684998 29.309 231.845993 31.649 316.407013 35.451 END IONS BEGIN IONS SCANS=531 PEPMASS=367.26401 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 42.724998 81.07 629.783997 93.07 569.414978 95.084999 705.794006 105.07 475.221985 107.084999 662.828003 119.084999 666.622986 157.100998 370.544006 173.496994 288.579987 185.132004 265.78299 213.128998 551.252014 231.136993 174.334 267.209991 50.185001 279.174011 26.030001 293.188995 50.030998 307.205994 60.664001 321.256989 167.354996 END IONS BEGIN IONS SCANS=532 PEPMASS=369.17899 CHARGE=1 COLLISION_ENERGY=0.0 59.896 6.702 71.647003 6.875 75.636002 14.785 84.959 8.79 115.957001 7.29 141.304001 7.724 150.957001 7.343 155.634995 7.335 173.496002 122.233002 181.085007 14.684 229.070999 54.419998 270.096985 69.181999 285.084015 62.818001 299.100006 223.330994 300.108002 285.351013 301.11499 69.278999 328.152008 24.304001 END IONS BEGIN IONS SCANS=533 PEPMASS=369.20599 CHARGE=1 COLLISION_ENERGY=0.0 69.07 78.077003 91.054001 12.062 105.07 10.736 135.080002 34.674 137.095993 19.507 151.074997 70.772003 165.091003 208.488998 209.095993 74.754997 211.074997 57.264 226.098007 88.609001 241.121994 135.389008 254.093002 92.305 269.117004 88.260002 299.127991 29.1 END IONS BEGIN IONS SCANS=534 PEPMASS=369.27899 CHARGE=1 COLLISION_ENERGY=0.0 81.069 409.779999 93.069 320.497986 95.084999 338.653015 105.069 196.804001 107.084999 256.419006 119.084999 318.014008 159.115997 194.197998 173.132004 28.253 173.496994 363.342987 185.132004 23.659 253.194 40.444 267.209991 32.098 269.226013 63.301998 293.226013 73.049004 301.143005 76.952003 321.257996 19.134001 323.272003 15.255 333.256989 14.938 END IONS BEGIN IONS SCANS=535 PEPMASS=370.16299 CHARGE=1 COLLISION_ENERGY=0.0 59.643002 15.129 67.054001 17.177999 69.069 20.231001 74.527 15.679 114.126999 16.927 128.143005 86.870003 141.981995 24.194 142.158997 20.329 173.496002 165.238007 187.074005 25.367001 215.072006 16.614 233.207001 14.002 245.016998 14.932 271.080994 30.000999 291.015015 20.412001 300.084015 79.360001 301.091003 247.291 302.098999 74.154999 347.006012 96.091003 END IONS BEGIN IONS SCANS=536 PEPMASS=371.18301 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 45.919998 55.958 46.007 69.753998 43.091 91.861 43.442001 111.043999 79.703003 147.065002 77.641998 148.727005 234.223999 173.498993 251.942993 268.319 46.568001 280.217987 46.334 281.355988 44.695 282.94101 40.431 END IONS BEGIN IONS SCANS=537 PEPMASS=371.29501 CHARGE=1 COLLISION_ENERGY=0.0 81.069 857.054993 93.069 345.125 95.084999 773.367981 107.084999 688.112976 109.100998 457.046997 121.100998 408.056 173.494995 388.811005 187.147995 23.659 203.179001 16.146 261.18399 94.852997 275.200012 34.109001 289.216003 46.048 295.240997 31.634001 297.256989 128.248001 323.272003 37.988998 END IONS BEGIN IONS SCANS=538 PEPMASS=372.142 CHARGE=1 COLLISION_ENERGY=0.0 65.291 52.431 93.542 53.338001 95.111 47.583 96.891998 56.984001 101.058998 50.888 108.542 47.424 173.496994 691.35199 END IONS BEGIN IONS SCANS=539 PEPMASS=372.181 CHARGE=1 COLLISION_ENERGY=0.0 69.069 11.614 78.032997 62.200001 80.049004 17.584 96.043999 20.893999 106.028 303.576996 124.039001 324.893005 173.494003 21.754 179.070007 22.674 181.085007 18.371 239.039001 1.995 286.106995 182.334 END IONS BEGIN IONS SCANS=540 PEPMASS=373.12601 CHARGE=1 COLLISION_ENERGY=0.0 55.703999 3.305 58.672001 16.732 92.237999 19.124001 93.280998 7.973 95.084999 4.09 117.370003 18.948999 162.238998 20.139 171.509003 18.596001 173.496994 290.605988 191.031006 9.281 193.449997 18.999001 260.841003 3.196 269.712006 23.993999 278.661987 18.92 297.468994 2.855 313.104004 1501.349976 END IONS BEGIN IONS SCANS=541 PEPMASS=373.21301 CHARGE=1 COLLISION_ENERGY=0.0 52.646999 20.252001 65.415001 15.924 74.273003 27.143999 86.761002 19.606001 87.892998 16.308001 95.084999 19.625999 165.658997 15.443 173.496994 400.019989 176.070007 24.316999 178.085999 15.381 243.112 94.867996 244.119995 51.402 245.128006 65.061996 259.143005 562.517029 289.118011 156.5 303.132996 369.108002 END IONS BEGIN IONS SCANS=542 PEPMASS=375.08801 CHARGE=1 COLLISION_ENERGY=0.0 59.561001 57.862999 81.072998 123.138 91.362999 50.742001 135.149994 59.291 164.078995 51.403 173.496994 465.507996 210.682999 47.441002 216.591995 43.012001 222.431 50.659 247.843002 50.943001 END IONS BEGIN IONS SCANS=543 PEPMASS=375.142 CHARGE=1 COLLISION_ENERGY=0.0 54.087002 51.301998 58.130001 48.921001 60.845001 55.473 73.121002 46.361 74.875 49.911999 108.429001 52.792 173.498001 496.972992 215.559006 50.271999 223.167999 147.994995 END IONS BEGIN IONS SCANS=544 PEPMASS=375.142 CHARGE=1 COLLISION_ENERGY=0.0 79.170998 31.621 84.100998 35.395 95.874001 31.629999 96.776001 33.875 109.496002 30.579 173.056 36.578999 173.494995 368.815002 207.098999 205.546005 219.514008 34.008999 225.024002 42.969002 236.839005 32.548 241.130997 31.603001 277.617004 32.523998 331.152008 52.306 END IONS BEGIN IONS SCANS=545 PEPMASS=375.181 CHARGE=1 COLLISION_ENERGY=0.0 57.07 28.129 69.032997 323.240997 81.07 139.005997 105.07 180.774002 129.054001 262.416992 131.085007 179.563004 159.115997 487.227997 187.110992 175.248001 201.126999 191.432999 229.121994 130.845001 247.132004 81.105003 269.117004 102.584 271.131989 41.668999 297.112 115.313004 311.164001 154.729004 329.174011 277.855011 END IONS BEGIN IONS SCANS=546 PEPMASS=375.21399 CHARGE=0 COLLISION_ENERGY=0.0 57.07 27.184999 69.032997 85.579002 81.069 36.030998 91.054001 40.687 117.069 46.490002 129.054001 72.460999 131.085007 50.431 159.115997 132.578003 173.496002 57.382 187.110992 47.247002 201.126999 56.473999 229.121002 40.166 247.132004 20.205 269.115997 32.493999 297.110992 36.591 311.164001 37.339001 329.174011 85.394997 339.15799 95.264 END IONS BEGIN IONS SCANS=547 PEPMASS=375.215 CHARGE=1 COLLISION_ENERGY=0.0 61.706001 30.061001 68.007004 31.322001 69.032997 44.09 79.054001 31.92 91.054001 41.712002 148.729004 190.332993 159.117004 50.750999 160.119995 67.195999 173.494995 162.074005 211.003998 32.132 228.212006 32.866001 270.121002 37.636002 280.321991 36.481998 285.800995 27.764 312.165985 52.474998 330.177002 49.417 340.162994 81.768997 END IONS BEGIN IONS SCANS=548 PEPMASS=376.21201 CHARGE=1 COLLISION_ENERGY=0.0 52.966999 3.675 56.965 19.672001 69.07 153.927994 93.081001 8.328 110.974998 3.847 121.064003 50.823002 151.074997 146.494003 173.498001 218.468002 194.080994 473.994995 205.072998 68.582001 206.080994 1735.208984 220.095993 467.549011 261.13501 50.944 262.143005 758.341003 274.143005 91.339996 308.148987 27.202999 317.178009 80.188004 330.205994 1556.527954 END IONS BEGIN IONS SCANS=549 PEPMASS=377.19601 CHARGE=1 COLLISION_ENERGY=0.0 57.07 55.237 69.032997 252.123993 93.07 74.080002 105.07 69.481003 107.084999 250.153 121.064003 174.091003 129.054001 213.488007 161.132004 61.275002 173.501007 106.757004 203.141998 97.183998 231.117996 129.597 249.147995 77.718002 289.106995 32.611 291.158997 25.261999 313.179993 101.169998 331.19101 27.518 END IONS BEGIN IONS SCANS=550 PEPMASS=377.23001 CHARGE=1 COLLISION_ENERGY=0.0 55.410999 49.259998 56.255001 49.566002 64.483002 56.987 80.293999 49.768002 89.445999 52.255001 98.601997 51.702 148.733994 317.807007 149.539993 54.765999 158.716003 53.948002 173.5 263.940002 END IONS BEGIN IONS SCANS=551 PEPMASS=377.32101 CHARGE=1 COLLISION_ENERGY=0.0 57.07 26.823999 69.07 173.046997 81.069 61.882 83.084999 45.165001 93.07 53.912998 95.084999 37.284 142.076996 63.099998 157.100998 205.785004 159.115997 103.101997 171.115997 37.001999 173.494003 84.331001 229.617004 17.458 234.115997 17.68 251.154999 18.076 253.194 23.561001 END IONS BEGIN IONS SCANS=552 PEPMASS=378.155 CHARGE=1 COLLISION_ENERGY=0.0 53.585999 3.271 69.07 29.822001 78.571999 3.619 99.007004 3.688 121.065002 12.689 151.074997 28.164 163.061996 18.625999 173.496002 61.291 191.057007 50.861 194.080994 87.559998 206.080994 72.893997 220.095993 85.136002 246.074997 146.817993 250.070007 88.353996 264.085999 56.349998 314.138 50.040001 318.132996 65.834999 332.148987 134.983994 END IONS BEGIN IONS SCANS=553 PEPMASS=379.21201 CHARGE=1 COLLISION_ENERGY=0.0 59.025002 25.128 67.054001 49.793999 69.032997 30.386999 81.069 60.477001 95.084999 87.792999 109.100998 127.067001 129.054001 55.476002 165.089996 29.872999 173.5 167.328003 177.089996 54.873001 205.158005 26.674999 233.153 94.246002 243.360992 21.943001 273.147003 23.891001 315.194 49.442001 343.190002 39.522999 END IONS BEGIN IONS SCANS=554 PEPMASS=379.33701 CHARGE=1 COLLISION_ENERGY=0.0 57.07 114.696999 67.054001 22.750999 69.07 767.27002 81.07 127.348999 83.084999 197.550003 95.084999 97.579002 145.100998 147.669998 157.100998 19.597 159.115997 113.444 173.494995 160.447998 199.147995 13.352 201.162994 10.631 225.162994 10.333 253.195007 82.480003 266.925995 7.411 295.242004 37.757 307.502014 9.332 END IONS BEGIN IONS SCANS=555 PEPMASS=380.207 CHARGE=1 COLLISION_ENERGY=0.0 69.07 11.651 91.054001 20.774 93.07 46.405998 119.049004 21.714001 121.064003 50.574001 147.044006 50.389999 149.059006 33.403 177.054001 26.542 179.070007 63.077999 209.080002 666.359009 264.339996 0.644 273.64801 0.713 277.143005 7.754 END IONS BEGIN IONS SCANS=556 PEPMASS=380.20999 CHARGE=1 COLLISION_ENERGY=0.0 52.080002 4.608 54.445 3.803 87.978996 5.904 89.058998 6.852 116.984001 135.927994 131.0 384.766998 143.0 272.809998 170.994003 153.332001 174.988998 280.343994 185.009995 317.115997 189.005005 372.343994 203.020996 121.085999 241.072006 60.723999 255.089005 6.355 282.278992 18.198999 283.119995 17.754 335.151001 25.614 337.166992 127.738998 339.183014 422.536987 349.627991 4.509 END IONS BEGIN IONS SCANS=557 PEPMASS=381.207 CHARGE=0 COLLISION_ENERGY=0.0 56.373001 5.073 57.473 3.115 69.07 34.360001 97.065002 54.353001 108.267998 3.956 114.071999 7.37 135.080002 9.941 165.089996 30.575001 173.494995 26.437 239.106003 135.438004 253.121994 165.401993 255.100998 161.350998 267.101013 220.923996 282.125 428.615997 283.096008 243.427002 298.119995 343.076996 312.13501 118.713997 END IONS BEGIN IONS SCANS=558 PEPMASS=382.16501 CHARGE=1 COLLISION_ENERGY=0.0 58.967999 19.094999 62.674 14.067 69.07 10.122 91.054001 37.091 93.07 19.486 121.064003 93.248001 132.044006 43.834999 148.729004 185.113998 151.074997 114.898003 173.496002 205.052002 216.065002 34.771 253.072998 57.717999 255.089005 49.303001 268.096008 36.91 270.112 95.117996 281.067993 119.612 296.09201 721.721985 END IONS BEGIN IONS SCANS=559 PEPMASS=383.116 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 75.921997 67.054001 311.212006 79.054001 105.038002 81.07 682.882019 95.084999 863.754028 123.064003 1476.82605 167.033005 1101.302979 173.496994 313.432007 193.048996 261.484985 195.028 237.235992 215.072998 528.500977 273.112 262.152008 285.112 27.709 291.122986 323.962006 315.122986 5.795 319.098999 10.018 329.084015 18.593 END IONS BEGIN IONS SCANS=560 PEPMASS=383.13199 CHARGE=1 COLLISION_ENERGY=0.0 58.257999 66.835999 69.109001 68.239998 74.639999 73.244003 96.421997 67.919998 121.405998 77.801003 139.880997 62.705002 143.774994 76.690002 173.498993 302.188995 198.182999 59.150002 221.078003 145.225006 END IONS BEGIN IONS SCANS=561 PEPMASS=383.13199 CHARGE=1 COLLISION_ENERGY=0.0 56.439999 88.518997 61.618999 77.344002 82.240997 88.530998 102.153999 80.553001 103.706001 83.209 140.723007 81.686996 163.294006 88.611 173.498001 411.546997 END IONS BEGIN IONS SCANS=562 PEPMASS=383.22198 CHARGE=0 COLLISION_ENERGY=0.0 52.341 7.532 57.412998 9.349 69.069 122.625 91.054001 66.078003 93.07 23.135 121.064003 101.783997 135.080002 99.886002 151.074997 800.036011 165.089996 454.578003 173.496002 320.070007 179.106003 103.838997 225.089996 154.210007 231.138 122.282997 240.113998 253.770996 255.136993 450.812988 283.131989 202.203995 313.144012 75.800003 314.100006 11.44 315.158997 247.690994 END IONS BEGIN IONS SCANS=563 PEPMASS=383.259 CHARGE=0 COLLISION_ENERGY=0.0 81.069 211.311005 93.069 215.201996 95.084999 206.404007 105.069 231.589005 119.084999 184.884003 159.115997 58.268002 167.033005 158.641998 173.498001 224.337997 201.162994 42.865002 215.072998 38.488998 273.110992 25.952999 285.112 11.744 291.122009 20.865 319.242004 10.649 337.252014 13.66 END IONS BEGIN IONS SCANS=564 PEPMASS=383.33099 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 28.591999 69.069 158.503998 83.084999 38.720001 105.069 39.500999 107.084999 54.415001 133.100998 46.325001 145.100998 45.136002 165.089996 84.406998 173.498001 76.952003 223.110992 34.664001 225.089996 30.351 240.113998 54.27 255.136993 69.906998 283.132996 39.241001 315.158997 199.014999 END IONS BEGIN IONS SCANS=565 PEPMASS=384.17899 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 30.225 81.069 37.540001 95.084999 30.285999 105.07 31.610001 107.084999 51.541 119.084999 38.164001 151.074005 36.098999 157.100006 24.431999 173.496994 212.048004 185.095993 24.110001 213.162994 22.961 285.096008 30.718 286.105011 21.945999 314.098999 91.815002 315.106995 250.677002 316.11499 65.825996 END IONS BEGIN IONS SCANS=566 PEPMASS=385.117 CHARGE=1 COLLISION_ENERGY=0.0 56.556999 10.643 56.965 66.258003 69.032997 11.95 80.319 11.124 81.876999 10.903 84.959 110.059998 148.731995 55.518002 159.031998 32.348 165.089996 28.424999 173.496994 71.274002 181.085007 31.818001 225.042999 37.236 237.042999 35.292 255.052994 129.656998 273.063995 32.748001 283.048004 20.702999 295.084991 39.484001 321.101013 39.428001 339.110992 225.132996 END IONS BEGIN IONS SCANS=567 PEPMASS=385.16299 CHARGE=1 COLLISION_ENERGY=0.0 64.388 28.236 79.054001 34.083 85.028 39.131001 97.028 62.943001 135.080002 118.778 148.735001 150.735992 151.074997 59.412998 165.089996 326.937012 173.501007 103.126999 267.067993 50.773998 272.958008 25.841999 END IONS BEGIN IONS SCANS=568 PEPMASS=385.27399 CHARGE=1 COLLISION_ENERGY=0.0 81.07 1070.487061 93.07 907.892029 95.084999 1162.713989 105.07 727.974976 107.084999 1180.640015 119.084999 888.380981 173.498993 321.748993 185.132004 479.085999 213.126999 289.790985 215.179001 377.833008 231.136993 414.186005 267.170013 72.109001 271.151001 74.940002 299.164001 66.918999 321.256989 233.981995 337.252014 112.870003 339.268005 200.792999 END IONS BEGIN IONS SCANS=569 PEPMASS=385.27399 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 57.737999 81.069 125.896004 93.069 83.635002 95.084999 105.078003 107.084999 91.561996 123.115997 81.042 173.498001 342.274994 293.226013 44.917999 END IONS BEGIN IONS SCANS=570 PEPMASS=387.14401 CHARGE=1 COLLISION_ENERGY=0.0 59.908001 9.699 69.032997 34.410999 81.032997 17.240999 89.994003 9.674 97.028 39.971001 125.023003 745.729004 155.639008 9.088 169.619995 8.681 172.557007 8.723 173.496002 107.928001 306.263 8.855 END IONS BEGIN IONS SCANS=571 PEPMASS=387.15601 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 323.067993 81.07 360.375 95.084999 6.847 97.047997 916.078003 111.043999 145.695007 121.028 136.376007 167.033005 2470.093018 173.496994 267.980988 189.054001 67.849998 193.048996 51.296001 195.028 1035.922974 227.106003 14.161 255.100998 12.644 261.972992 2.972 273.110992 40.601002 291.122009 112.088997 301.143005 11.004 END IONS BEGIN IONS SCANS=572 PEPMASS=387.276 CHARGE=2 COLLISION_ENERGY=0.0 75.072998 21.582001 80.169998 24.254 81.07 42.513 81.516998 23.274 88.183998 23.565001 109.100998 24.135 159.035004 25.444 164.985001 24.049999 166.983994 44.473 173.498001 413.279999 217.158005 41.904999 341.304993 28.004999 364.542999 24.414 415.238007 22.35 433.247009 82.695 440.596985 22.851 458.39801 25.221001 489.272003 38.793999 507.278015 24.129 597.150024 23.066 END IONS BEGIN IONS SCANS=573 PEPMASS=387.29001 CHARGE=0 COLLISION_ENERGY=0.0 57.07 56.141998 69.069 349.01001 83.084999 90.470001 95.084999 50.474998 97.064003 41.334999 107.084999 46.268002 189.162994 68.268997 217.158005 149.466995 234.104004 3.402 235.169006 20.089001 271.170013 3.338 282.75 3.222 308.274994 3.3 367.020996 3.728 END IONS BEGIN IONS SCANS=574 PEPMASS=387.29001 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 28.962999 81.069 189.639008 93.07 100.323997 95.084999 112.375999 107.084999 96.392998 121.100998 93.672997 123.115997 94.633003 173.501007 57.452 175.014999 58.705002 242.925995 12.191 269.226013 29.495001 307.321991 10.056 329.247009 11.438 331.130005 44.328999 351.268005 60.333 END IONS BEGIN IONS SCANS=575 PEPMASS=389.17099 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 38.132 81.049004 253.537003 97.100998 17.202 99.055 46.264 121.028 17.548 167.033005 400.675995 173.496002 24.125999 189.054001 10.686 193.048996 13.504 195.028 146.839996 227.106003 5.614 255.100006 5.119 291.122009 7.852 329.14801 8.436 350.311005 4.463 END IONS BEGIN IONS SCANS=576 PEPMASS=390.12299 CHARGE=0 COLLISION_ENERGY=0.0 65.010002 23.805 73.200996 24.167 73.459999 27.299999 73.688004 24.700001 84.152 25.454 96.571999 25.327999 148.729004 187.389008 173.494003 134.380005 178.522995 25.643999 196.703003 25.882999 262.037994 46.740002 263.04599 35.299999 280.049011 74.710999 281.056 59.506001 282.063995 55.158001 332.117004 51.880001 350.127991 42.657001 362.127991 71.608002 END IONS BEGIN IONS SCANS=577 PEPMASS=390.13501 CHARGE=1 COLLISION_ENERGY=0.0 67.913002 13.148 82.626999 13.551 142.029007 212.960007 173.496002 109.151001 203.070007 12.045 204.074005 14.049 271.092987 536.885986 293.03299 29.572001 306.140991 34.333 311.044006 24.306 END IONS BEGIN IONS SCANS=578 PEPMASS=390.19199 CHARGE=1 COLLISION_ENERGY=0.0 56.277 8.503 57.07 26.377001 67.054001 59.146999 69.07 9.118 82.065002 8.957 85.064003 42.478001 121.065002 11.246 148.729996 17.535 151.074997 120.389999 173.498993 171.707993 194.080994 224.063004 206.080994 201.065002 220.095993 102.532997 232.095993 441.865997 248.128006 87.774002 276.122986 271.313995 278.138 72.242996 281.03299 9.31 300.158997 25.323999 END IONS BEGIN IONS SCANS=579 PEPMASS=391.285 CHARGE=1 COLLISION_ENERGY=0.0 57.07 48.938999 71.084999 47.532001 74.332001 11.138 121.028 36.98 149.022995 648.395996 167.033005 49.678001 173.496994 131.862 220.647995 11.983 229.014008 13.493 END IONS BEGIN IONS SCANS=580 PEPMASS=392.17099 CHARGE=1 COLLISION_ENERGY=0.0 53.716 4.601 61.910999 3.692 69.07 22.080999 84.959999 16.726 91.545998 4.042 121.064003 12.935 149.059006 24.152 173.498993 63.950001 189.078003 80.293999 194.080994 70.035004 217.087997 167.934006 232.095993 949.72699 278.10199 42.544998 300.158997 434.591003 306.096985 20.947001 324.106995 1.503 328.153992 56.004002 END IONS BEGIN IONS SCANS=581 PEPMASS=393.10101 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 34.694 81.07 58.028 85.010002 48.408001 113.042 48.658001 123.043999 79.211998 141.054001 39.112999 167.033005 114.772003 173.494995 59.801998 193.048996 37.712002 231.009995 40.862 233.026001 38.117001 273.110992 44.915001 277.015991 39.261002 301.088989 30.707001 305.010986 111.445 313.104004 20.004999 329.084015 83.081001 END IONS BEGIN IONS SCANS=582 PEPMASS=393.15201 CHARGE=1 COLLISION_ENERGY=0.0 61.884998 5.032 62.111 4.773 72.543999 5.149 106.494003 6.136 110.542999 5.241 123.236 5.515 131.237 5.9 136.554993 5.255 173.494003 43.084999 204.087006 27.747999 216.087006 366.671997 225.063995 39.588001 230.102997 39.313999 240.087006 175.108994 300.109009 196.251999 300.61499 5.416 333.130005 5.216 361.123993 17.118999 END IONS BEGIN IONS SCANS=583 PEPMASS=393.19101 CHARGE=1 COLLISION_ENERGY=0.0 57.07 137.089005 69.032997 321.579987 93.07 85.487999 95.084999 202.084 113.023003 213.360001 129.054001 298.13501 151.074997 144.869995 159.115997 160.811005 183.065002 113.537003 187.110992 60.694 201.126999 121.43 229.121994 106.982002 247.132004 94.304001 249.110992 48.32 297.112 46.705002 311.164001 40.999001 329.174011 136.132004 339.158997 160.052002 347.042999 73.499001 357.169006 292.127014 END IONS BEGIN IONS SCANS=584 PEPMASS=393.203 CHARGE=1 COLLISION_ENERGY=0.0 62.060001 8.778 69.07 5.874 69.835999 5.687 79.054001 7.827 81.07 42.997002 95.085999 6.945 147.067001 24.879999 173.496002 109.167 174.054001 161.149994 176.070007 38.764999 191.087006 74.827003 220.095993 379.138 235.106995 209.388 236.091003 33.895 277.117004 52.507 279.132996 146.748993 295.127991 210.567993 309.106995 45.707001 323.122986 429.558014 END IONS BEGIN IONS SCANS=585 PEPMASS=393.203 CHARGE=1 COLLISION_ENERGY=0.0 54.570999 16.153999 81.069 28.856001 86.059998 412.178009 96.080002 27.009001 98.096001 66.988998 112.074997 31.232 124.074997 71.43 165.054001 45.316002 166.121994 52.969002 173.498993 113.906998 183.149002 86.013 193.048996 30.732 244.824997 17.216 END IONS BEGIN IONS SCANS=586 PEPMASS=393.207 CHARGE=1 COLLISION_ENERGY=0.0 91.054001 18.111 131.085007 28.540001 159.080002 48.324001 188.082993 42.139 189.089996 36.441002 191.106003 81.681 203.106003 172.087006 215.106003 35.332001 229.121994 31.542 303.138 75.750999 305.117004 67.528999 332.140991 76.244003 351.158997 145.356003 361.179993 106.947998 END IONS BEGIN IONS SCANS=587 PEPMASS=393.22501 CHARGE=1 COLLISION_ENERGY=0.0 85.736 39.201 85.942001 40.577 86.335999 40.862 92.123001 38.298 114.065002 44.453999 148.731995 335.218994 173.494003 215.225006 243.067993 40.824001 264.684998 38.695999 273.882996 38.229 289.260986 45.959999 316.082001 39.424999 337.618988 43.028999 END IONS BEGIN IONS SCANS=588 PEPMASS=393.31601 CHARGE=1 COLLISION_ENERGY=0.0 69.07 86.135002 71.887001 35.262001 81.205002 46.620998 82.650002 32.207001 86.065002 33.018002 148.731003 242.619995 173.496994 225.561996 215.117996 38.632 234.095001 39.585999 264.665985 35.695 268.181 111.572998 278.192993 38.025002 END IONS BEGIN IONS SCANS=589 PEPMASS=394.16901 CHARGE=1 COLLISION_ENERGY=0.0 61.009998 25.870001 69.07 13.871 102.358002 6.061 173.498001 68.455002 189.078003 34.243 191.057007 13.556 206.080994 27.356001 217.072998 47.352001 232.095993 283.040985 250.070999 25.445 276.085999 16.549 278.10199 95.552002 300.158997 249.300995 346.164001 83.736 END IONS BEGIN IONS SCANS=590 PEPMASS=394.186 CHARGE=1 COLLISION_ENERGY=0.0 81.07 46.323002 86.059998 47.654999 87.043999 108.287003 98.096001 109.216003 124.074997 57.706001 142.085999 60.638 165.054001 90.087997 173.496994 53.077 184.132996 367.222992 193.048996 21.400999 202.143005 13.981 242.759003 7.516 245.763 8.268 373.84201 8.622 END IONS BEGIN IONS SCANS=591 PEPMASS=395.116 CHARGE=1 COLLISION_ENERGY=0.0 58.994999 100.252998 79.054001 90.115997 81.07 758.0 86.989998 71.204002 99.080002 318.959015 105.0 30.198999 165.054001 68.737 177.054001 45.969002 187.074997 13.862 193.048996 196.882004 203.072998 158.093994 245.117004 33.631001 255.100998 12.726 263.127014 5.421 273.112 43.259998 332.988007 1.937 END IONS BEGIN IONS SCANS=592 PEPMASS=395.147 CHARGE=0 COLLISION_ENERGY=0.0 57.07 109.987 69.069 28.243 95.084999 37.341999 107.084999 25.865999 109.100998 28.024 129.054001 56.791 173.496994 162.931 179.070007 21.691 189.089996 8.447 231.136993 13.211 249.147995 36.299 265.04599 17.396999 273.075012 18.049999 294.049011 67.620003 295.057007 44.936001 327.084015 72.454002 333.205994 24.961 363.119995 209.636002 END IONS BEGIN IONS SCANS=593 PEPMASS=395.207 CHARGE=1 COLLISION_ENERGY=0.0 57.07 79.900002 69.032997 225.130005 93.07 173.556 95.084999 120.665001 107.084999 129.710007 119.084999 162.283997 129.054001 417.347992 173.498993 269.364014 183.065002 57.674 193.085007 305.355988 231.136993 74.736 249.147995 139.298004 265.143005 67.305 273.112 37.103001 291.139008 53.595001 321.131989 129.237 331.19101 20.472 341.174988 29.625999 359.184998 194.352005 END IONS BEGIN IONS SCANS=594 PEPMASS=395.22101 CHARGE=1 COLLISION_ENERGY=0.0 57.935001 50.375999 64.317001 10.542 69.069 100.611 73.959 10.215 81.069 14.07 116.976997 512.09198 131.0 172.709 143.0 41.895 173.009995 26.018 173.498001 616.403015 174.988998 370.748993 189.005005 248.729004 223.703995 12.839 257.104004 4.488 260.553986 4.136 265.540985 4.703 277.811005 4.349 313.166992 121.304001 331.178009 342.868988 349.187988 300.726013 END IONS BEGIN IONS SCANS=595 PEPMASS=395.22198 CHARGE=1 COLLISION_ENERGY=0.0 69.069 31.679001 79.054001 11.84 81.07 11.658 91.054001 29.139 107.084999 23.528 135.080002 174.606995 153.089996 43.84 165.089996 488.43399 173.496002 140.029007 195.121994 15.188 219.746994 6.777 249.115997 7.182 291.507996 7.751 336.855011 8.348 END IONS BEGIN IONS SCANS=596 PEPMASS=395.33099 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 30.341 57.07 57.790001 69.07 373.60199 81.069 43.624001 83.084999 104.776001 125.132004 43.331001 155.085007 18.405001 157.100998 23.49 173.496002 39.390999 211.147995 41.797001 213.162994 19.042 251.179001 49.099998 253.195007 28.978001 269.190002 21.037001 293.226013 31.346001 307.242004 15.116 311.235992 30.808001 325.252014 9.13 END IONS BEGIN IONS SCANS=597 PEPMASS=395.36401 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 63.967999 69.07 37.473999 81.07 49.834999 95.084999 44.627998 124.112 32.692001 148.731003 41.201 173.498001 88.839996 180.173996 49.953999 197.201004 473.789001 198.184998 71.878998 224.167999 14.14 END IONS BEGIN IONS SCANS=598 PEPMASS=397.202 CHARGE=1 COLLISION_ENERGY=0.0 53.874001 17.357 66.587997 12.389 79.788002 12.882 85.064003 19.608 97.064003 85.232002 124.952003 13.451 165.089996 69.613998 173.496994 205.727005 175.074997 15.475 179.069 10.698 239.106003 88.969002 253.121002 114.616997 282.123993 180.628006 283.096008 156.164001 298.118988 176.035004 299.127014 41.793999 313.143005 700.754028 365.174988 6.736 END IONS BEGIN IONS SCANS=599 PEPMASS=398.194 CHARGE=1 COLLISION_ENERGY=0.0 63.085999 52.773998 82.838997 47.882 90.353996 55.022999 99.57 49.061001 111.751999 50.933998 115.963997 60.321999 169.720001 45.094002 172.850998 53.431 173.498001 365.927002 308.300995 54.568001 329.122986 164.985001 END IONS BEGIN IONS SCANS=600 PEPMASS=399.21701 CHARGE=1 COLLISION_ENERGY=0.0 57.07 19.896999 84.080002 11.961 87.986 10.454 100.883003 11.335 101.058998 18.1 129.054001 18.285 147.063995 15.364 165.091003 16.174 173.498993 139.675995 179.070007 11.641 239.106003 46.036999 253.121002 63.960999 267.101013 71.598 282.125 158.160004 283.096008 76.431999 298.119995 97.804001 313.143005 201.268997 358.468994 11.851 END IONS BEGIN IONS SCANS=601 PEPMASS=399.25101 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 67.355003 57.07 160.619003 83.084999 38.192001 98.984001 55.133999 101.096001 34.487 124.999001 14.256 143.009995 23.094 160.403 13.756 173.496994 191.380997 199.072006 218.595993 243.098999 14.005 281.721985 11.932 284.990997 9.256 299.161011 147.938004 END IONS BEGIN IONS SCANS=602 PEPMASS=400.14301 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 32.112 79.054001 40.714001 81.07 175.126007 95.084999 186.367996 115.056999 59.157001 123.068001 390.800995 167.033005 248.382996 169.048996 70.773003 181.048996 55.737999 193.048996 96.593002 195.028 63.966 215.072998 62.514 245.117004 25.337 273.110992 123.363998 284.102997 5.472 285.109985 6.828 286.118011 19.136999 291.122009 211.955994 347.093994 17.105 354.181 16.778999 365.105011 89.886002 END IONS BEGIN IONS SCANS=603 PEPMASS=401.15799 CHARGE=1 COLLISION_ENERGY=0.0 81.07 105.700996 93.07 99.561996 95.084999 133.845993 105.069 106.904999 107.084999 122.428001 159.115997 30.658001 173.496002 682.211975 219.061996 76.994003 221.078003 231.903 256.882996 25.764 276.678986 22.813999 282.980988 33.597 308.606995 25.256001 365.247009 30.941999 END IONS BEGIN IONS SCANS=604 PEPMASS=401.19601 CHARGE=1 COLLISION_ENERGY=0.0 77.038002 38.437 91.054001 128.804001 93.07 223.160004 95.049004 88.939003 147.080002 139.960999 171.115997 39.377998 189.126999 60.433998 199.110992 45.299 217.121994 76.297997 235.132004 54.952 245.117004 31.889999 263.127014 36.237999 299.959991 1.885 358.621002 2.032 364.859009 1.951 END IONS BEGIN IONS SCANS=605 PEPMASS=401.26901 CHARGE=1 COLLISION_ENERGY=0.0 81.07 523.445984 93.07 498.083008 95.084999 620.210999 105.07 467.210999 107.084999 399.940002 119.084999 387.515991 159.115997 117.635002 173.5 28.719 201.162994 12.001 213.162994 40.735001 231.149002 64.867996 274.11499 8.647 279.195007 6.496 292.126007 12.102 307.20401 35.713001 325.214996 19.986 337.252991 67.212997 347.235992 42.599998 355.263 32.112 365.247009 265.391998 END IONS BEGIN IONS SCANS=606 PEPMASS=401.26901 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 31.556999 81.069 55.462002 93.07 56.979 107.084999 61.847 119.084999 61.929001 135.115997 59.632 145.100998 84.101997 159.115997 64.343002 173.132004 39.151001 173.494995 73.676003 185.132004 30.768999 217.121994 27.086 245.153 21.587999 255.210007 70.168999 259.167999 22.768999 273.18399 19.423 291.15799 42.224998 305.174011 13.969 319.188995 13.298 331.190002 11.864 355.263 94.346001 END IONS BEGIN IONS SCANS=607 PEPMASS=401.29001 CHARGE=1 COLLISION_ENERGY=0.0 57.07 747.06897 71.084999 419.416992 81.061996 413.263 85.046997 554.713989 95.084999 563.888 109.100998 160.667999 148.729004 23.355 169.600006 7.177 173.496994 402.75 221.225998 26.783001 224.311996 27.302999 224.882996 10.335 235.927002 12.434 239.235992 419.307007 257.247009 8.86 321.864014 7.699 336.845001 8.772 341.266998 4.936 341.576996 8.157 349.131012 14.833 END IONS BEGIN IONS SCANS=608 PEPMASS=402.30099 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 6.745 57.033001 64.736 70.065002 41.602001 81.069 39.877998 109.064003 126.353996 127.074997 648.627991 136.074997 60.276001 173.498001 179.649994 188.143997 4.946 230.188004 4.388 248.235992 18.183001 258.221008 126.181 276.231995 542.702026 288.230988 110.664001 298.859985 6.199 END IONS BEGIN IONS SCANS=609 PEPMASS=403.14999 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 80.080002 81.07 115.983002 95.051003 105.987999 97.100998 15.576 111.043999 18.59 113.033997 278.658997 167.033005 848.539978 173.498001 122.074997 177.054001 10.755 189.054001 9.244 193.048996 10.059 195.028 322.649994 227.106003 9.028 230.576996 7.095 273.110992 3.982 283.683014 6.799 291.122009 31.379 END IONS BEGIN IONS SCANS=610 PEPMASS=403.285 CHARGE=1 COLLISION_ENERGY=0.0 81.069 625.122009 93.069 463.032013 95.084999 749.781006 107.084999 538.143982 119.084999 212.449005 121.100998 231.052002 159.115997 114.768997 173.492996 154.319 201.162994 63.813999 213.162994 19.056 215.179001 49.069 263.934998 13.267 275.799988 8.818 279.303009 13.459 281.226013 11.826 321.256989 48.056999 337.252014 29.084 339.268005 121.025002 349.252014 67.422997 357.278015 47.007999 END IONS BEGIN IONS SCANS=611 PEPMASS=403.285 CHARGE=1 COLLISION_ENERGY=0.0 81.07 155.537994 93.07 129.625 95.084999 165.744003 107.084999 130.261002 133.100998 121.310997 135.115997 111.481003 161.132004 65.098999 339.268005 67.468002 357.278015 53.473 END IONS BEGIN IONS SCANS=612 PEPMASS=403.285 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 25.208 57.07 21.721001 69.07 202.716995 81.07 33.063 83.084999 79.081001 95.084999 33.201 119.084999 36.48 148.729996 72.379997 163.074997 29.973 173.498993 78.527 215.141998 49.924999 233.154007 337.722992 END IONS BEGIN IONS SCANS=613 PEPMASS=404.31699 CHARGE=1 COLLISION_ENERGY=0.0 57.033001 23.745001 62.485001 8.784 63.949001 7.803 81.069 14.38 109.064003 52.868999 124.074997 39.245998 127.074997 283.686005 148.735001 12.9 173.498001 74.203003 278.247009 357.635986 290.247009 43.785 306.278992 80.962997 END IONS BEGIN IONS SCANS=614 PEPMASS=405.08701 CHARGE=1 COLLISION_ENERGY=0.0 67.092003 18.870001 69.07 41.029999 70.18 20.323 75.003998 15.916 105.07 20.899 107.084999 22.690001 173.496994 329.480988 190.080002 16.818001 204.063995 19.753 206.080994 17.167 229.800003 16.716999 262.015015 177.656006 278.010986 51.298 289.769989 20.99 306.005005 193.996002 341.325989 16.395 END IONS BEGIN IONS SCANS=615 PEPMASS=405.09799 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 31.377001 67.677002 19.416 69.07 19.594 83.012001 116.767998 114.982002 25.957001 141.054001 126.783997 153.091003 36.255001 173.498001 265.790009 175.074997 76.112 193.085007 64.358002 217.121994 298.330994 247.132004 267.962006 265.143005 8.896 269.114014 71.089996 313.104004 1432.60498 328.55899 4.824 333.306 8.652 347.14801 18.113001 END IONS BEGIN IONS SCANS=616 PEPMASS=405.19101 CHARGE=1 COLLISION_ENERGY=0.0 56.025002 22.542 67.054001 45.647999 81.07 25.162001 83.012001 37.723999 85.036003 34.237 107.084999 27.313 141.054001 939.979004 148.731003 88.873001 167.033005 30.26 173.494995 134.255997 175.074005 34.576 217.121994 245.067993 235.132004 59.985001 247.132004 198.25 265.141998 3.068 291.122009 2.72 327.712006 1.724 END IONS BEGIN IONS SCANS=617 PEPMASS=406.18701 CHARGE=1 COLLISION_ENERGY=0.0 55.337002 6.919 56.785999 7.907 69.069 29.914 81.032997 13.515 97.028 15.938 109.028 44.437 151.074997 32.915001 173.5 64.316002 193.048996 25.709 194.080002 107.047997 220.095993 33.640999 232.095993 30.250999 260.091003 29.636999 262.143005 20.25 272.091003 142.123001 302.101013 16.68 320.110992 14.017 328.153015 37.511002 334.131012 6.58 340.153992 271.977997 370.164001 31.393999 END IONS BEGIN IONS SCANS=618 PEPMASS=408.05099 CHARGE=1 COLLISION_ENERGY=0.0 55.933998 65.306999 57.033001 5.413 79.054001 37.902 81.069 284.987 86.059998 12.806 99.080002 55.986 139.990997 40.988998 158.001999 106.695 164.046005 67.410004 173.496002 74.567001 209.996994 210.692001 221.996994 98.641998 235.975998 103.921997 237.992004 193.201996 247.975998 95.148003 265.987 96.373001 316.039001 76.408997 318.054993 164.906998 327.987 54.473 334.049988 82.342003 337.036987 24.114 END IONS BEGIN IONS SCANS=619 PEPMASS=409.202 CHARGE=1 COLLISION_ENERGY=0.0 57.07 22.112 69.07 103.690002 81.07 33.91 83.084999 13.883 95.084999 19.843 151.074997 62.903999 171.080002 20.788 173.095001 57.794998 173.498993 166.537003 179.070007 23.297001 238.098007 32.988998 281.117004 82.740997 283.096008 87.472 298.119995 76.847 309.112 98.251999 313.143005 96.940002 END IONS BEGIN IONS SCANS=620 PEPMASS=409.27399 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 6.493 69.07 12.622 81.07 61.823002 93.07 78.507004 95.084999 94.555 107.084999 91.737 119.084999 71.787003 157.100998 97.908997 171.115997 48.946999 185.132004 177.194 211.147995 72.289001 213.126999 138.632004 251.179001 22.263 255.173996 46.008999 293.226013 32.435001 307.204987 34.344002 321.256989 355.411987 331.242004 17.756001 332.028992 4.298 349.252014 1424.904053 END IONS BEGIN IONS SCANS=621 PEPMASS=409.311 CHARGE=1 COLLISION_ENERGY=0.0 57.07 109.579002 69.07 1060.777954 71.050003 2183.124023 81.07 338.256989 83.084999 262.238007 95.084999 202.507996 148.729996 157.847 171.115997 98.336998 173.496002 572.265991 183.115997 74.850998 211.147003 277.480011 249.162994 68.355003 265.158997 66.371002 267.174011 222.070999 269.187988 412.902008 321.221008 79.964996 333.902008 3.346 335.165985 14.489 374.101013 0.775 389.32901 1.27 END IONS BEGIN IONS SCANS=622 PEPMASS=410.16299 CHARGE=1 COLLISION_ENERGY=0.0 58.210999 4.542 59.662998 4.985 82.112 5.349 96.822998 5.06 111.112999 5.976 116.167 6.484 148.050995 7.112 163.061996 9.893 173.498993 39.126999 191.057007 26.952 206.080002 68.217003 217.072998 20.135 232.095993 73.342003 250.070007 72.167999 276.085999 33.056 277.093994 21.136999 278.10199 250.856995 300.158997 49.387001 318.132996 9.628 346.164001 270.414001 END IONS BEGIN IONS SCANS=623 PEPMASS=410.164 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 33.179001 81.07 79.628998 86.059998 79.294998 95.084999 150.548004 120.046997 114.264 123.080002 127.773003 167.033005 111.890999 177.054001 42.740002 193.048996 103.042 195.028 43.966 205.048996 37.046001 245.117004 17.507999 273.112 59.118999 END IONS BEGIN IONS SCANS=624 PEPMASS=410.19699 CHARGE=1 COLLISION_ENERGY=0.0 54.924 8.462 69.07 33.641998 91.054001 1052.135986 103.054001 46.263 104.061996 57.693001 105.07 275.513 173.496994 78.568001 177.054001 29.792 194.080994 67.042999 205.072998 52.091999 219.136993 44.865002 280.096985 41.943001 281.104004 109.973 294.112 41.389 295.119995 59.508999 296.127991 1807.824951 342.132996 68.613998 350.255005 10.555 END IONS BEGIN IONS SCANS=625 PEPMASS=410.306 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 35.02 81.069 273.821014 93.069 355.859985 105.069 504.61499 107.084999 381.960999 119.084999 430.157013 159.115997 198.723999 173.496994 653.104004 215.141998 95.480003 221.130005 14.351 255.210007 82.333 269.225006 17.660999 293.226013 14.024 323.274994 12.176 328.20401 16.469999 349.618988 16.134001 351.268005 327.044006 352.261993 10.352 END IONS BEGIN IONS SCANS=626 PEPMASS=411.11099 CHARGE=1 COLLISION_ENERGY=0.0 81.07 132.783005 85.013 323.578003 95.084999 91.662003 123.043999 2859.684082 165.091003 316.092987 167.033005 235.514008 169.048996 1117.187012 173.496994 116.602997 199.078003 200.320999 225.057007 47.001999 243.067993 852.130005 273.112 52.858002 291.122009 32.609001 305.010986 22.958 329.084015 28.813999 347.093994 12.3 357.07901 4.157 365.105011 4.017 371.559998 2.926 375.089996 44.641998 END IONS BEGIN IONS SCANS=627 PEPMASS=411.202 CHARGE=1 COLLISION_ENERGY=0.0 58.466999 9.311 69.032997 23.545 69.694 9.36 81.069 9.942 95.084999 17.579 148.729996 23.558001 159.115997 27.410999 173.498001 54.719002 187.074997 74.139999 215.070007 19.896999 247.996994 16.362 261.005005 31.996 263.019989 15.774 291.015991 24.823 329.174011 30.246 347.006012 229.783997 365.015991 248.917007 370.022003 132.634995 END IONS BEGIN IONS SCANS=628 PEPMASS=411.202 CHARGE=1 COLLISION_ENERGY=0.0 57.07 47.755001 69.032997 193.960999 95.084999 78.635002 105.07 92.25 113.023003 164.539993 129.054001 121.513 159.115997 183.908997 173.044006 68.598999 173.494995 67.094002 183.065002 118.874001 201.126999 21.163 225.110992 72.166 229.121994 20.747 231.065002 18.033001 269.117004 64.820999 289.105988 33.632999 297.112 40.011002 311.164001 101.485001 329.174988 200.610001 339.158997 82.250999 357.170013 123.235001 365.007996 10.775 END IONS BEGIN IONS SCANS=629 PEPMASS=411.202 CHARGE=0 COLLISION_ENERGY=0.0 69.032997 14.849 79.054001 24.711 85.028 44.285999 91.054001 34.523998 107.084999 26.441 123.043999 57.959 135.080002 123.600998 151.074997 102.077003 165.091003 377.076996 169.048996 24.882999 181.085007 111.448997 231.136993 13.057 233.153 17.434 243.067993 16.444 273.110992 2.298 277.015991 1.206 305.010986 1.18 329.084015 1.879 343.153992 1.101 375.089996 2.707 END IONS BEGIN IONS SCANS=630 PEPMASS=411.21701 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 118.963997 91.054001 441.605011 93.07 351.669006 95.077003 424.29599 121.064003 1041.615967 123.077003 509.644012 151.074997 488.636993 165.091003 994.244019 173.496994 1010.166016 179.070007 5938.519043 231.138 358.178009 233.153 505.283997 268.106995 45.826 283.131989 139.074997 311.127014 106.810997 315.158997 160.940002 325.143005 166.414001 343.153992 398.024994 379.190002 226.278 END IONS BEGIN IONS SCANS=631 PEPMASS=411.30899 CHARGE=0 COLLISION_ENERGY=0.0 69.07 23.854 91.054001 26.458 93.07 28.540001 95.084999 23.863001 121.064003 59.092999 123.080002 34.150002 151.074997 39.966 165.091003 47.029999 179.070007 350.187012 191.070007 51.334999 217.121994 20.75 231.136993 20.273001 233.153 18.014 239.106003 12.943 283.132996 15.034 297.14801 14.71 311.127014 27.846001 313.143005 13.831 325.143005 59.123001 343.153015 75.677002 379.190002 10.731 END IONS BEGIN IONS SCANS=632 PEPMASS=411.32599 CHARGE=1 COLLISION_ENERGY=0.0 69.069 205.981995 81.069 65.041 83.084999 67.054001 93.069 62.875999 95.084999 54.374001 119.084999 55.224998 145.100006 47.248001 147.115997 47.918999 173.498001 216.679001 213.164001 20.346001 239.179993 24.879 251.177994 17.318001 267.173004 16.01 283.240997 34.561001 287.200012 16.486 291.212006 15.758 341.246002 13.448 353.283997 18.797001 END IONS BEGIN IONS SCANS=633 PEPMASS=412.14301 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 17.899 67.054001 76.995003 81.069 179.832001 95.084999 379.368011 123.066002 442.519989 167.033005 237.552002 173.496994 35.487 177.054001 101.125999 193.048996 247.475998 195.028 109.117996 245.117004 32.034 255.100998 15.309 273.110992 97.737 END IONS BEGIN IONS SCANS=634 PEPMASS=412.24899 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 29.454 70.065002 18.591 81.069 32.32 95.084999 19.450001 136.074997 107.504997 137.082993 38.449001 139.037994 100.549004 173.498001 87.148003 176.106003 233.638 246.220993 15.384 256.204987 28.209 264.242004 10.919 274.216003 213.307999 286.216003 42.787998 END IONS BEGIN IONS SCANS=635 PEPMASS=413.12701 CHARGE=1 COLLISION_ENERGY=0.0 58.994999 56.063 67.054001 87.142998 79.054001 78.265999 81.07 419.355011 95.084999 411.19101 99.080002 106.447998 123.059998 1184.609985 167.033997 359.415009 169.048996 316.660004 193.048996 64.100998 195.029007 77.310997 203.072998 95.623001 245.085007 573.625 273.112 45.776001 291.122986 94.987999 323.095001 1.14 349.110992 0.221 353.105011 0.898 359.141998 0.843 367.121002 2.571 END IONS BEGIN IONS SCANS=636 PEPMASS=413.20801 CHARGE=1 COLLISION_ENERGY=0.0 69.07 2.039 79.054001 5.427 124.074997 22.014999 134.059998 242.320007 138.054993 16.319 152.070007 290.471008 153.078003 33.571999 192.065002 30.659 194.080994 153.850998 206.080994 40.720001 262.143005 99.262001 274.143005 12.333 327.134003 6.243 343.127991 10.644 344.135986 19.461 345.144012 8.793 END IONS BEGIN IONS SCANS=637 PEPMASS=414.22501 CHARGE=2 COLLISION_ENERGY=0.0 83.059998 19.992001 86.096001 59.566002 94.667 11.262 110.070999 285.126007 120.080002 70.975998 156.076004 22.525999 173.496002 106.121002 217.132996 113.094002 233.164001 18.166 245.128006 62.258999 253.091995 24.662001 270.118988 55.617001 338.868011 10.832 348.196991 25.943001 358.212006 13.715 470.234009 28.722 583.31897 59.807999 696.036987 11.614 END IONS BEGIN IONS SCANS=638 PEPMASS=414.26501 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 25.582001 70.065002 92.850998 95.084999 39.740002 112.074997 41.798 124.074997 72.421997 136.074997 183.660995 139.037994 240.365997 173.498001 73.637001 188.143005 24.631001 201.151001 4.527 230.188995 5.224 248.235992 37.640999 258.221008 234.117004 260.237 29.362 276.230988 659.750977 288.230988 142.091003 312.231995 25.518999 384.955994 2.857 385.36499 3.411 END IONS BEGIN IONS SCANS=639 PEPMASS=415.21201 CHARGE=1 COLLISION_ENERGY=0.0 56.738998 7.254 56.985001 3.122 69.032997 13.573 91.054001 295.440002 107.084999 45.383999 117.069 81.103996 119.084999 5088.50293 133.063995 38.955002 148.733994 37.414001 173.498001 291.286987 192.434998 2.073 202.688995 3.068 220.682999 1.97 240.789993 2.437 264.040985 2.434 282.125 4.901 285.109009 5.336 313.144012 3.514 315.15799 5.447 331.451996 1.76 END IONS BEGIN IONS SCANS=640 PEPMASS=415.21201 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 14.725 57.033001 10.174 73.065002 16.766001 85.064003 15.063 101.058998 102.947998 135.080002 13.321 151.074997 11.971 165.091003 87.446999 195.115997 20.34 223.110992 39.370998 225.089996 37.557999 240.113998 49.473999 255.136993 90.300003 268.109009 46.285 283.131989 44.348 313.143005 63.498001 315.158997 328.332001 379.190002 2.122 END IONS BEGIN IONS SCANS=641 PEPMASS=416.17099 CHARGE=1 COLLISION_ENERGY=0.0 79.017998 9.732 82.065002 39.535999 91.054001 26.662001 95.049004 22.638 100.074997 36.223 123.043999 107.185997 150.091003 38.43 194.080994 135.578995 202.121994 128.809998 204.138 145.617004 206.117004 158.195999 230.117004 131.662994 248.126999 386.13501 266.138 529.484985 284.091003 34.688 312.085999 3.448 314.10199 2.766 324.265015 2.392 354.169006 11.764 370.164001 20.997999 END IONS BEGIN IONS SCANS=642 PEPMASS=416.28 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 38.164001 85.028 19.878 124.074997 144.806 136.074997 65.011002 139.039001 182.087006 148.733994 22.047001 173.496994 108.155998 207.022003 3.741 234.153 4.423 250.216003 4.895 260.237 33.540001 262.252991 49.473999 278.247009 1060.498047 290.247986 176.514008 314.247009 47.370998 END IONS BEGIN IONS SCANS=643 PEPMASS=417.155 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 8.755 69.045998 28.315001 81.07 45.917 85.028 86.714996 95.084999 69.626999 123.080002 84.637001 139.037994 796.58197 173.498993 75.168999 179.033005 184.117996 193.048996 109.805 207.100998 372.028015 231.100998 122.833 249.112 803.442993 267.121002 1.502 273.110992 31.917999 291.122986 25.593 292.091003 4.827 329.065002 8.011 331.332001 5.979 355.187012 4.296 END IONS BEGIN IONS SCANS=644 PEPMASS=417.16599 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 30.337999 81.051003 218.192993 95.084999 16.474001 111.043999 17.837 127.050003 128.966003 167.033005 375.358002 173.496002 32.771 177.054001 8.897 189.054001 15.81 195.028 123.519997 205.048996 8.586 291.122009 8.905 299.54599 4.854 303.088989 4.186 310.354004 5.305 END IONS BEGIN IONS SCANS=645 PEPMASS=417.16599 CHARGE=1 COLLISION_ENERGY=0.0 54.436001 6.385 63.783001 4.374 69.07 25.750999 82.028 11.402 110.023003 81.418999 129.882004 5.343 151.074997 24.046 173.498993 150.744995 192.065002 54.244999 194.080994 136.210007 218.080994 89.461998 231.052002 60.209 246.074997 1392.984985 262.143005 14.479 287.123993 10.251 303.096985 28.851 314.138 569.822998 342.132996 13.289 343.165009 226.173004 355.187988 25.378 END IONS BEGIN IONS SCANS=646 PEPMASS=417.189 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 1.915 69.07 13.089 82.028999 4.44 110.023003 21.879999 121.065002 3.567 151.074997 7.632 173.5 24.004999 192.065002 21.826 194.080994 41.757 218.080994 28.836 231.052002 22.669001 246.076004 423.842987 287.125 8.768 303.096985 11.597 314.138 170.276993 343.165009 68.510002 355.187988 8.106 371.160004 110.422997 END IONS BEGIN IONS SCANS=647 PEPMASS=417.189 CHARGE=1 COLLISION_ENERGY=0.0 59.07 23.572001 68.211998 25.91 71.554001 26.423 148.731995 198.800995 151.074997 44.962002 173.494995 154.666 203.070007 125.277 206.080994 51.416 219.612 31.684999 265.615997 24.593 274.143005 32.752998 276.036011 28.681 331.139008 135.675003 341.225006 27.733 347.619995 31.221001 349.136993 36.632 END IONS BEGIN IONS SCANS=648 PEPMASS=417.202 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 3.514 69.07 7.579 70.065002 4.84 94.230003 3.082 95.084999 4.577 148.076004 5.69 151.074997 10.004 163.061996 18.627001 173.498001 40.007999 179.070007 6.651 191.057007 29.024 206.080994 415.024994 230.259995 3.071 274.143005 284.778992 293.333008 2.992 302.139008 157.270004 320.640991 3.267 END IONS BEGIN IONS SCANS=649 PEPMASS=419.168 CHARGE=1 COLLISION_ENERGY=0.0 57.827 9.718 62.943001 7.471 79.694 7.545 80.721001 6.989 95.424004 8.228 138.442001 7.805 149.022995 12.336 173.496994 191.578995 207.229996 7.699 221.078003 1648.883057 240.658997 7.708 280.651001 6.386 299.855988 6.898 309.289001 7.943 342.725006 10.356 END IONS BEGIN IONS SCANS=650 PEPMASS=419.20901 CHARGE=2 COLLISION_ENERGY=0.0 83.012001 8.58 109.065002 33.008999 121.065002 44.43 123.080002 31.079 135.080002 45.181 151.074997 75.671997 153.091003 52.196999 181.085007 706.398987 182.089005 33.925999 225.042999 25.660999 237.042999 22.184 253.037994 17.747999 255.054001 129.852997 273.063995 124.396004 305.105988 33.237999 323.115997 155.339005 324.119995 10.814 341.127014 36.317001 351.158997 3.35 399.110992 14.788 435.131989 13.909 467.174011 14.75 485.18399 58.384998 486.187012 7.738 503.195007 57.009998 504.197998 8.443 553.247009 60.014999 571.257019 116.919998 572.26001 19.209 589.267029 13.443 594.271973 2.029 632.482971 0.592 665.267029 0.192 686.546997 0.254 END IONS BEGIN IONS SCANS=651 PEPMASS=419.31601 CHARGE=1 COLLISION_ENERGY=0.0 57.07 94.053001 58.945999 48.601002 71.084999 74.442001 79.054001 48.998001 85.529999 51.828999 135.080002 231.167007 148.733002 130.376999 165.089996 320.53299 END IONS BEGIN IONS SCANS=652 PEPMASS=421.18399 CHARGE=1 COLLISION_ENERGY=0.0 64.953003 13.126 93.07 18.125 109.064003 40.444 121.064003 48.691002 125.023003 268.932007 151.074997 67.263 173.041 421.686005 173.498001 402.450989 181.085007 356.947998 204.074997 24.525 251.785995 11.531 271.128998 30.799 287.316986 14.296 305.138 17.718 325.713989 11.642 334.123993 11.867 352.112 117.238998 END IONS BEGIN IONS SCANS=653 PEPMASS=423.16599 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 16.399 67.054001 35.098 81.056999 119.457001 95.084999 197.985001 123.060997 256.278992 167.033005 72.527 169.048996 50.926998 177.054001 42.949001 193.048996 82.014999 195.028 38.825001 205.048996 29.503 245.117004 10.934 255.112 13.426 273.112 33.675999 END IONS BEGIN IONS SCANS=654 PEPMASS=423.202 CHARGE=1 COLLISION_ENERGY=0.0 84.841003 10.515 85.064003 14.203 95.049004 16.698 141.054001 721.552002 148.731003 72.991997 173.494995 64.902 181.085007 35.424999 235.132004 17.570999 257.531006 11.442 265.143005 34.699001 END IONS BEGIN IONS SCANS=655 PEPMASS=423.29001 CHARGE=1 COLLISION_ENERGY=0.0 57.07 63.605999 71.049004 555.362 81.07 318.014008 83.084999 142.395004 95.084999 395.171997 107.084999 140.076996 137.132004 574.447998 173.095993 966.778992 173.496002 386.15799 181.158005 136.449005 215.106003 72.299004 241.121994 92.735001 243.136993 143.164001 265.158997 50.257999 283.169006 285.373993 320.131989 28.386999 325.178986 8.138 336.192993 7.187 348.123993 14.938 END IONS BEGIN IONS SCANS=656 PEPMASS=424.04599 CHARGE=1 COLLISION_ENERGY=0.0 64.778 27.628 82.392998 27.042999 131.382996 28.058001 136.061005 35.265999 148.052002 26.757999 165.136993 32.678001 173.5 212.835999 188.246002 36.969002 235.977005 89.299004 247.975998 81.843002 248.983994 103.468002 263.971985 48.535999 265.987 70.803001 313.104004 59.256001 327.989014 51.438 334.013 40.395 350.290009 27.725 END IONS BEGIN IONS SCANS=657 PEPMASS=424.36401 CHARGE=1 COLLISION_ENERGY=0.0 57.07 14.01 71.084999 8.214 73.375 7.63 89.058998 260.104004 133.085007 124.552002 148.733002 17.917999 149.057007 126.677002 151.095993 15.114 173.496002 41.717999 177.112 19.846001 208.026993 6.824 239.149002 344.600006 288.546997 6.396 289.681 6.398 END IONS BEGIN IONS SCANS=658 PEPMASS=425.13699 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 99.686996 67.054001 41.243999 69.07 56.469002 95.084999 135.593002 97.100998 189.317001 109.100998 40.421001 123.080002 35.040001 173.498001 183.067001 175.147995 13.912 189.089996 8.803 193.158005 143.912994 221.837997 8.93 322.005005 7.726 323.196014 23.927 339.190002 11.95 END IONS BEGIN IONS SCANS=659 PEPMASS=425.19699 CHARGE=0 COLLISION_ENERGY=0.0 55.054001 8.841 67.054001 6.817 69.07 35.995998 77.530998 7.299 79.054001 10.046 93.07 7.963 123.080002 12.207 148.731003 18.393 151.074997 155.408005 173.496994 42.437 179.070007 16.121 191.070007 23.097 255.100998 29.440001 283.096008 55.002998 297.112 47.283001 298.119995 84.101997 299.091003 65.620003 314.11499 78.125999 329.138 165.210007 357.132996 130.591003 END IONS BEGIN IONS SCANS=660 PEPMASS=425.215 CHARGE=1 COLLISION_ENERGY=0.0 69.069 30.277 81.069 46.388 98.018997 32.626999 103.462997 30.426001 106.671997 27.445 168.740997 25.325001 169.214996 27.256001 173.498001 731.468018 217.365005 25.124001 276.545013 23.663 END IONS BEGIN IONS SCANS=661 PEPMASS=425.267 CHARGE=1 COLLISION_ENERGY=0.0 55.588001 11.978 77.792999 12.096 81.069 16.122 91.054001 18.846001 107.049004 65.448997 121.064003 38.48 173.496002 299.638 192.065002 78.584 194.080002 18.943001 206.080994 40.959 218.080002 19.979 234.076004 13.237 312.122009 153.429993 358.122009 13.792 380.184998 198.466995 END IONS BEGIN IONS SCANS=662 PEPMASS=425.267 CHARGE=0 COLLISION_ENERGY=0.0 59.397999 27.403999 67.651001 36.264 75.342003 30.889999 81.069 40.799 83.238998 35.480999 86.809998 29.687 148.731995 261.845001 173.498001 196.195007 234.074997 121.483002 235.078995 104.579002 253.087997 47.604 273.071991 36.964001 289.0 30.806 END IONS BEGIN IONS SCANS=663 PEPMASS=425.267 CHARGE=1 COLLISION_ENERGY=0.0 55.223999 34.57 63.569 35.827 79.726997 34.278 82.421997 35.043999 95.084999 42.405998 107.084999 116.587997 148.824005 30.667999 173.498001 532.059021 177.162994 34.133999 221.235001 32.823002 237.634003 31.613001 261.147003 39.990002 END IONS BEGIN IONS SCANS=664 PEPMASS=425.26901 CHARGE=1 COLLISION_ENERGY=0.0 81.069 78.075996 93.069 103.691002 105.069 62.516998 107.084999 99.292 119.084999 71.522003 121.100998 85.084999 163.147995 53.992001 173.496994 100.689003 243.136993 35.153 257.153015 18.253 295.167999 12.071 303.15799 16.427999 309.184998 7.658 319.243011 11.827 347.237 55.290001 365.247009 164.975998 383.256989 23.479 END IONS BEGIN IONS SCANS=665 PEPMASS=425.306 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 692.101013 69.07 828.289978 81.069 434.718994 95.084 1365.118042 97.100998 1330.870972 109.100998 288.377014 167.070007 52.515999 173.095001 365.428009 173.496994 1094.473999 175.147995 56.919998 193.158005 1110.19397 231.136993 59.830002 241.121002 33.181999 242.097 27.882999 243.136993 132.315002 301.179993 11.874 357.131989 5.519 358.42099 6.13 365.194 38.404999 392.220001 6.02 397.309998 19.427 END IONS BEGIN IONS SCANS=666 PEPMASS=425.306 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 19.24 69.07 121.655998 71.050003 857.551025 81.07 364.108002 95.084999 187.673004 107.084999 546.758972 171.080002 331.252991 173.095993 1005.65802 173.496002 484.541992 177.162994 175.979996 187.110992 209.929001 225.126999 153.873993 265.15799 46.015999 267.174011 126.625999 277.195007 116.245003 281.153992 31.365 305.188995 39.384998 319.204987 233.664001 337.216003 60.606998 371.269989 9.58 386.402008 3.268 389.283997 298.424988 398.671997 4.22 END IONS BEGIN IONS SCANS=667 PEPMASS=426.159 CHARGE=1 COLLISION_ENERGY=0.0 58.030998 1.054 59.021999 5.203 69.07 7.679 91.054001 8.854 121.064003 20.759001 146.059998 31.377001 162.054001 61.841999 174.054001 131.121002 192.065002 479.475006 193.048996 68.306 208.095993 18.438 236.091003 1541.812988 297.042999 0.571 303.265015 1.003 304.153992 615.030029 END IONS BEGIN IONS SCANS=668 PEPMASS=426.19199 CHARGE=1 COLLISION_ENERGY=0.0 91.054001 49.436001 93.07 7.337 107.049004 247.531998 119.049004 58.096001 120.056999 15.001 121.064003 177.453995 173.496994 114.853996 191.057007 45.875999 192.065002 283.661987 194.080994 73.859001 206.080994 153.343002 218.080994 12.832 281.105011 6.187 286.979004 5.184 297.098999 24.641001 310.105988 15.61 311.11499 26.629 312.122986 662.143005 358.127991 4.469 372.717987 1.564 END IONS BEGIN IONS SCANS=669 PEPMASS=427.10599 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 184.822006 79.054001 211.759995 81.07 724.465027 95.084999 1347.526978 113.004997 388.803009 123.058998 1723.973999 167.033005 1498.732056 169.048996 293.640015 173.496994 662.190979 193.048996 555.794006 233.044006 422.815002 259.062988 1088.625977 273.112 388.766998 279.049011 262.281006 291.122009 1137.017944 345.091003 115.574997 363.088989 161.882996 373.074005 104.196999 381.100006 107.879997 391.084015 113.049004 392.087006 39.330002 END IONS BEGIN IONS SCANS=670 PEPMASS=427.15399 CHARGE=1 COLLISION_ENERGY=0.0 57.07 81.709999 69.657997 27.504999 71.084999 96.374001 85.100998 76.541 101.058998 101.110001 129.054001 140.544998 148.727997 126.377998 173.498001 140.356003 247.074005 60.375999 269.209991 27.813 335.621002 24.705999 END IONS BEGIN IONS SCANS=671 PEPMASS=427.21201 CHARGE=1 COLLISION_ENERGY=0.0 57.07 61.750999 69.07 124.374001 79.054001 59.009998 91.054001 142.841995 95.074997 86.559998 135.080002 401.515991 151.074997 124.049004 165.091003 1522.66394 173.496994 430.553986 179.070007 1025.670044 193.048996 507.882996 233.153 213.367004 283.108002 143.811996 298.119995 101.953003 313.143005 241.778 329.138 392.979004 341.138 363.996002 359.148987 102.463997 381.205994 27.608999 395.186005 2.458 END IONS BEGIN IONS SCANS=672 PEPMASS=427.285 CHARGE=1 COLLISION_ENERGY=0.0 81.069 223.843002 93.07 202.085999 95.084999 298.734985 107.084999 269.074005 119.084999 187.052994 157.100998 90.892998 179.070007 49.557999 185.132004 188.548004 213.126999 276.334991 231.136993 85.188004 269.210999 7.015 293.190002 11.262 307.204987 29.454 321.256989 150.878998 339.268005 61.599998 349.252014 1053.640015 367.263 1497.390015 END IONS BEGIN IONS SCANS=673 PEPMASS=427.32101 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 81.978996 67.054001 49.970001 69.07 63.235001 95.084999 161.330002 97.100998 167.423996 123.080002 35.853001 173.496002 53.237 189.162994 61.511002 193.158005 115.800003 217.158005 192.839996 254.533997 7.964 260.303009 8.857 END IONS BEGIN IONS SCANS=674 PEPMASS=427.32101 CHARGE=1 COLLISION_ENERGY=0.0 57.07 159.432999 69.07 353.342987 71.051003 1593.032959 95.084999 151.651001 107.084999 144.328003 123.115997 161.376007 129.054001 77.918999 173.095001 52.123001 173.496002 506.641998 191.106003 66.626999 213.126999 7.595 269.210999 72.114998 271.169006 60.311001 283.169006 28.052999 285.18399 44.632 287.200012 38.049999 339.230988 57.685001 362.019012 10.05 367.263 14.12 381.334991 17.544001 383.061005 9.821 END IONS BEGIN IONS SCANS=675 PEPMASS=428.138 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 4.484 81.07 10.234 95.084999 18.6 101.004997 26.839001 123.043999 371.417999 167.033005 23.433001 169.048996 219.542999 171.082993 54.127998 197.063004 39.867001 215.072998 39.562 243.067993 147.850006 245.117004 4.493 249.020996 3.063 273.110992 3.622 313.381012 2.295 338.669006 2.443 347.095001 6.335 365.105011 15.509 376.497986 2.321 383.115997 3.96 END IONS BEGIN IONS SCANS=676 PEPMASS=428.31601 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 18.650999 81.069 78.542 93.069 56.902 95.084999 44.167999 105.069 50.675999 107.084999 57.970001 173.496002 264.265991 187.110992 28.563 213.126999 21.535 215.141998 39.384998 223.753006 12.877 279.872986 12.902 282.118988 14.181 301.214996 23.212 351.268005 66.226997 355.093994 14.094 369.278015 140.602005 370.907013 12.167 END IONS BEGIN IONS SCANS=677 PEPMASS=429.12201 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 48.456001 67.054001 114.092003 81.060997 372.005005 95.084999 526.843994 96.087997 26.847 123.067001 631.549011 167.033005 659.205017 173.498993 112.401001 177.054001 117.836998 193.048996 325.087006 195.028 242.397003 245.115997 40.705002 255.100998 2.949 273.110992 153.362 274.11499 21.93 291.122009 517.507019 END IONS BEGIN IONS SCANS=678 PEPMASS=429.29999 CHARGE=1 COLLISION_ENERGY=0.0 55.018002 22.862 69.069 18.094 79.054001 22.474001 81.069 314.739014 95.084999 28.538 119.084999 23.323 159.115997 13.849 161.132004 21.129999 163.074997 17.216999 173.496994 153.511993 179.141998 50.075001 215.141998 26.631001 233.153 253.281006 250.740997 6.974 259.205994 6.963 268.126007 6.81 298.588989 6.861 311.239014 6.667 END IONS BEGIN IONS SCANS=679 PEPMASS=429.33701 CHARGE=1 COLLISION_ENERGY=0.0 57.07 98.820999 69.069 594.273987 81.069 124.809998 83.084999 171.891998 133.100998 103.688004 145.100006 102.091003 159.115997 72.237 173.496994 67.974998 213.162994 19.855 217.158005 54.632999 241.194 52.522999 269.188995 37.169998 283.240997 67.473999 287.200012 38.485001 315.230988 34.837002 365.320007 49.772999 383.329987 50.578999 385.30899 7.093 393.315002 114.500999 END IONS BEGIN IONS SCANS=680 PEPMASS=429.37299 CHARGE=1 COLLISION_ENERGY=0.0 57.07 125.160004 58.723999 27.535999 67.672997 29.146999 69.283997 27.379 81.07 22.532 137.095001 32.403999 149.095993 127.349998 163.110992 175.166 165.089996 914.835999 173.498001 1066.109985 177.089996 30.226 205.121994 27.601999 219.138 21.101 269.166992 18.659 302.354004 31.813 305.313995 32.786999 317.247009 24.806 333.984009 31.629999 335.72699 26.747 383.378998 35.765999 END IONS BEGIN IONS SCANS=681 PEPMASS=430.15399 CHARGE=1 COLLISION_ENERGY=0.0 58.994999 13.41 67.054001 38.310001 79.054001 79.800003 81.07 385.82901 95.084999 308.308014 99.080002 117.579002 123.063004 851.664001 167.033005 403.11499 169.048996 395.145996 193.048996 102.912003 195.028 92.023003 203.072998 107.532997 245.084 712.325989 273.112 74.987999 291.122009 266.346985 323.093994 5.206 349.109985 0.267 353.105011 0.402 367.121002 9.063 374.868988 0.488 385.131989 0.9 END IONS BEGIN IONS SCANS=682 PEPMASS=430.754 CHARGE=2 COLLISION_ENERGY=0.0 86.096001 84.697998 101.070999 8.337 112.085999 12.98 115.085999 16.915001 120.080002 83.865997 173.496994 74.190002 175.117996 12.292 187.143005 42.074001 217.132996 129.360001 233.164001 23.959 245.128006 82.241997 261.158997 20.243999 272.13501 21.462 307.009003 9.641 344.196991 10.475 358.212006 15.045 364.726013 12.803 371.239014 5.35 389.248993 11.002 484.322998 7.412 486.265991 6.357 502.334991 14.349 503.291992 62.532001 504.295013 6.979 514.544006 3.842 599.348999 15.381 616.372009 125.235001 617.379028 13.476 649.401001 7.977 763.442993 46.837002 764.445007 8.023 765.25 4.667 END IONS BEGIN IONS SCANS=683 PEPMASS=431.06699 CHARGE=1 COLLISION_ENERGY=0.0 55.054001 11.807 55.933998 16.254 70.065002 14.304 79.054001 11.31 81.069 143.309006 99.080002 43.962002 136.623001 11.113 159.009995 12.978 173.498001 112.705002 175.037994 15.702 234.968994 33.195 235.975998 23.924 247.975998 113.984001 248.983994 38.384998 265.987 63.757999 291.966003 101.689003 309.976013 56.757999 334.013 27.125999 344.033997 54.950001 390.053009 92.786003 END IONS BEGIN IONS SCANS=684 PEPMASS=431.18201 CHARGE=1 COLLISION_ENERGY=0.0 61.229 4.103 66.266998 4.282 66.471001 3.906 70.065002 7.271 96.043999 22.664 107.175003 4.466 124.039001 10.435 151.074997 7.181 173.498001 82.089996 194.080994 60.216999 218.080002 19.704 220.095993 32.174 231.052002 14.211 246.074997 312.178986 262.143005 18.134001 288.158997 16.516001 314.139008 138.740005 315.169006 6.546 357.179993 32.980999 385.174988 202.197998 END IONS BEGIN IONS SCANS=685 PEPMASS=432.10001 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 38.867001 79.054001 47.709 81.07 199.393997 95.084999 168.906998 99.080002 54.228001 123.061996 396.389008 167.033005 231.709 169.048996 127.109001 173.498993 12.802 193.048996 59.581001 195.028 65.280998 245.084 63.891998 247.078995 118.355003 285.07901 29.822001 291.122009 90.873001 303.089996 65.852997 321.101013 66.486 347.079987 80.649002 357.083008 4.117 365.089996 50.164001 END IONS BEGIN IONS SCANS=686 PEPMASS=432.146 CHARGE=1 COLLISION_ENERGY=0.0 60.438 14.162 76.739998 19.737 81.114998 43.341999 95.085999 27.657 106.085999 40.577 110.807999 21.231001 142.029007 157.841995 173.496002 300.024994 191.031006 25.938 196.324005 19.951 221.427994 22.761999 264.10199 100.838997 269.114014 217.188995 282.112 25.509001 313.104004 769.330994 317.041992 22.273001 375.559998 32.165001 377.634003 9.761 END IONS BEGIN IONS SCANS=687 PEPMASS=432.17899 CHARGE=1 COLLISION_ENERGY=0.0 73.092003 43.143002 80.093002 42.875999 81.938004 44.625999 87.181999 46.806 92.223 42.458 97.394997 42.777 148.727997 225.223999 173.498001 234.335999 180.072006 51.763 262.735992 49.452 265.565002 41.730999 288.598999 43.403999 320.440002 44.926998 335.562012 46.478001 END IONS BEGIN IONS SCANS=688 PEPMASS=432.17899 CHARGE=1 COLLISION_ENERGY=0.0 55.776001 26.115999 59.409 24.742001 72.480003 24.860001 74.670998 26.648001 89.771004 28.535 99.156998 28.033001 124.795998 24.436001 173.496002 490.584015 193.472 26.601 196.166 27.167999 206.339996 26.309999 228.677002 28.363001 255.673004 23.802 279.903015 24.768 299.998993 26.106001 325.828003 28.774 363.105988 89.997002 END IONS BEGIN IONS SCANS=689 PEPMASS=432.60199 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 18.127001 79.054001 20.014 81.07 97.608002 95.084999 87.331001 99.080002 26.191 123.061996 213.613998 167.033005 120.397003 169.048996 64.216003 193.048996 26.577999 195.028 32.118 245.084 21.142 247.080002 57.284 285.079987 25.615 291.122986 49.708 303.091003 20.603001 321.101013 35.671001 347.080994 23.982 357.084015 7.971 365.091003 17.806999 371.098999 18.393999 END IONS BEGIN IONS SCANS=690 PEPMASS=433.09299 CHARGE=1 COLLISION_ENERGY=0.0 66.259003 11.902 66.462997 12.533 92.367996 12.991 95.084999 17.377001 106.085999 19.544001 123.080002 20.940001 148.729004 77.422997 158.531006 12.782 173.498001 82.664001 217.121994 27.907 223.813004 12.696 227.988007 11.772 274.434998 12.012 305.122986 23.191 312.122009 23.985001 313.105011 520.492004 361.108002 42.646999 389.102997 40.533001 392.036987 16.608999 END IONS BEGIN IONS SCANS=691 PEPMASS=433.09399 CHARGE=1 COLLISION_ENERGY=0.0 69.053001 19.091 79.054001 33.380001 105.07 47.702999 135.080002 44.257 148.733002 51.259998 173.492996 107.927002 179.070007 100.543999 195.009003 69.556999 223.005005 101.033997 235.005005 42.039001 237.020004 60.842999 253.014999 167.513 271.024994 26.707001 297.937988 21.927999 345.82901 26.198 385.071014 30.561001 397.071014 49.457001 END IONS BEGIN IONS SCANS=692 PEPMASS=433.18399 CHARGE=1 COLLISION_ENERGY=0.0 59.015999 3.699 70.096001 6.11 76.502998 13.755 84.080002 3.977 92.415001 6.667 103.892998 7.6 120.097 6.153 140.699005 2.79 151.035995 3.255 173.498001 168.858994 184.763 2.59 202.748001 6.55 239.408005 8.715 258.753998 7.462 285.145996 16.917999 311.126007 4.334 321.156006 7.148 329.13501 50.387001 353.171997 69.241997 371.183014 1582.991943 389.179993 6.273 END IONS BEGIN IONS SCANS=693 PEPMASS=433.186 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 39.209999 79.054001 132.061996 91.054001 79.158997 107.049004 161.740005 109.064003 274.455994 147.080002 297.5 153.054001 174.417999 173.496002 41.028999 189.126999 158.768997 217.121994 165.444 235.132004 148.216003 245.117004 56.743999 263.127014 87.154999 281.138 7.093 299.285004 2.977 335.152008 3.423 364.205994 3.132 370.643005 3.242 371.183014 31.726999 END IONS BEGIN IONS SCANS=694 PEPMASS=433.23401 CHARGE=1 COLLISION_ENERGY=0.0 65.007004 3.999 69.07 11.031 71.741997 5.11 107.084999 6.027 119.084999 11.118 163.061996 13.018 173.5 67.664001 179.069 13.356 191.057007 22.158001 206.080994 299.723999 220.095993 64.356003 248.126999 19.066 274.143005 227.882996 288.158997 66.816002 302.138 122.115997 316.167999 32.352001 344.186005 5.331 366.924011 4.494 371.179993 4.381 END IONS BEGIN IONS SCANS=695 PEPMASS=433.23801 CHARGE=1 COLLISION_ENERGY=0.0 59.644001 18.566 65.582001 17.655001 70.306999 18.385 74.581001 20.254 86.181 17.924 87.309998 18.084999 130.949005 19.408001 173.498001 236.367996 177.089996 38.493 203.106003 88.772003 215.106003 98.884003 217.121994 47.411999 229.121994 47.202 257.153015 66.388 271.169006 25.045 288.213013 17.966 307.112 43.868999 311.316986 19.933001 347.126007 31.433001 359.164001 34.521999 377.174011 38.708 END IONS BEGIN IONS SCANS=696 PEPMASS=433.67499 CHARGE=2 COLLISION_ENERGY=0.0 109.117996 23.069 148.908997 25.610001 173.498001 274.183014 207.031998 63.393002 221.248993 25.188999 225.042999 92.849998 269.03299 84.897003 287.042999 51.289001 320.071991 48.752998 325.664001 27.73 371.18399 34.215 401.092987 33.271999 463.09201 104.091003 513.143005 66.834999 531.153992 44.624001 END IONS BEGIN IONS SCANS=697 PEPMASS=435.10901 CHARGE=1 COLLISION_ENERGY=0.0 68.778999 6.961 81.07 59.844002 95.084999 73.714996 106.085999 7.744 108.777 123.438004 144.992004 106.343002 167.033005 126.445 173.496994 282.246002 191.031006 164.75 193.048996 49.386002 217.009995 34.951 267.06601 26.42 269.114014 169.233994 285.075989 60.194 299.667999 5.115 313.104004 2226.563965 345.088989 38.432999 357.968994 4.742 371.14801 5.914 373.106995 368.872009 383.673004 6.103 END IONS BEGIN IONS SCANS=698 PEPMASS=436.246 CHARGE=1 COLLISION_ENERGY=0.0 55.512001 14.088 70.498001 50.363998 88.583 21.218 118.427002 24.955999 134.138 24.417 148.733994 65.240997 156.421005 25.336 161.020004 26.879999 173.498001 363.144989 232.097 11.081 281.725006 27.823 293.962006 24.827999 297.205994 17.159 298.213989 1095.324951 305.493011 36.550999 309.058014 38.584999 END IONS BEGIN IONS SCANS=699 PEPMASS=437.09299 CHARGE=1 COLLISION_ENERGY=0.0 56.294998 24.809999 57.638 21.316 63.856998 35.599998 67.054001 65.351997 95.084999 25.145 140.983994 20.620001 144.889008 21.426001 153.992004 21.900999 169.016006 20.531 173.496994 917.880005 198.934998 74.363998 226.929993 29.704 262.96701 23.570999 270.957001 80.155998 274.950989 77.663002 284.971985 63.758999 288.96701 25.211 325.003998 26.979 377.03299 18.396999 399.056 27.282 401.071014 236.481003 402.968994 26.778 END IONS BEGIN IONS SCANS=700 PEPMASS=437.194 CHARGE=1 COLLISION_ENERGY=0.0 57.751999 23.527 61.881001 24.645 64.763 26.966999 103.959 25.794001 122.777 32.794998 136.119995 29.399 137.128006 79.472 141.054001 277.473999 165.089996 38.868 173.498001 904.161987 193.955994 28.232 212.052994 20.415001 223.268997 26.292999 291.118988 27.608999 303.119995 184.169006 322.472992 28.311001 347.470001 31.232 END IONS BEGIN IONS SCANS=701 PEPMASS=437.194 CHARGE=1 COLLISION_ENERGY=0.0 85.727997 34.452 107.323997 31.365 110.084999 36.366001 117.288002 35.757 154.684998 35.596001 173.496002 541.151978 178.130997 33.242001 193.897995 35.528999 194.835999 34.040001 258.792999 35.007999 392.049011 34.212002 402.695007 47.686001 END IONS BEGIN IONS SCANS=702 PEPMASS=438.15302 CHARGE=1 COLLISION_ENERGY=0.0 76.372002 16.825001 81.587997 17.695 82.065002 18.834 95.084999 31.506001 100.074997 54.944 148.074997 19.24 150.091003 21.454 173.496002 212.192001 194.153 26.381001 204.136993 126.822998 222.147995 35.466 226.119003 190.065002 244.130005 52.536999 254.929993 17.601 394.161011 120.213997 400.852997 20.327999 END IONS BEGIN IONS SCANS=703 PEPMASS=438.26199 CHARGE=1 COLLISION_ENERGY=0.0 60.256001 19.691999 62.474998 18.483 80.736 23.087999 81.026001 20.736 111.973999 19.003 121.177002 22.445 121.630997 19.266001 169.610992 19.322001 173.496002 288.54599 191.022003 20.617001 202.906006 19.847 300.229004 488.07901 306.90799 20.875 END IONS BEGIN IONS SCANS=704 PEPMASS=438.379 CHARGE=1 COLLISION_ENERGY=0.0 57.07 33.914001 59.321999 6.209 66.880997 15.499 71.084999 15.153 89.058998 861.619019 133.085007 480.747009 148.731995 73.983002 151.095993 34.096001 173.496994 107.827003 177.110992 73.804001 195.121994 27.378 239.147995 1236.598999 248.597 3.528 255.453995 3.808 283.337006 2.074 387.157013 2.476 END IONS BEGIN IONS SCANS=705 PEPMASS=439.13699 CHARGE=1 COLLISION_ENERGY=0.0 58.132999 28.754999 58.644001 44.126999 63.408001 29.266001 96.974998 31.509001 120.167 31.700001 139.039001 49.604 173.496994 783.702026 191.031006 32.695999 198.378006 30.934999 209.080002 63.763 229.082993 87.773003 233.041 96.858002 269.114014 29.266001 281.819 31.622 307.312988 26.403999 313.102997 31.521 339.441986 22.973 355.114014 107.333 362.290009 42.721001 395.145996 162.684998 END IONS BEGIN IONS SCANS=706 PEPMASS=439.14801 CHARGE=1 COLLISION_ENERGY=0.0 56.442001 15.522 60.041 16.049999 93.069 14.643 95.085999 34.477001 103.768997 16.825001 165.789993 14.737 173.496994 165.781998 189.054001 96.766998 214.046005 36.453999 217.048004 52.344002 231.063995 37.855 243.136993 18.601 259.05899 201.873993 304.186005 16.051001 347.041992 24.252001 369.067993 42.838001 370.075989 152.990997 371.084991 41.937 END IONS BEGIN IONS SCANS=707 PEPMASS=441.26199 CHARGE=1 COLLISION_ENERGY=0.0 56.772999 46.709999 57.07 46.332001 61.915001 49.439999 80.625 50.485001 93.697998 53.256001 148.731995 294.665009 167.033005 65.387001 173.496002 393.725006 END IONS BEGIN IONS SCANS=708 PEPMASS=441.29999 CHARGE=1 COLLISION_ENERGY=0.0 57.07 39.200001 67.054001 104.148003 69.07 476.425995 83.084999 58.331001 95.082001 353.640991 97.100998 598.379028 123.080002 96.538002 125.132004 46.41 173.498001 158.005005 175.147003 39.139 189.091003 8.091 191.106003 12.447 193.158005 596.25 245.153 15.392 297.877014 5.592 304.890015 3.333 306.471008 4.229 315.230988 279.324005 333.243011 2.605 349.881989 6.532 405.277008 9.755 END IONS BEGIN IONS SCANS=709 PEPMASS=441.30099 CHARGE=1 COLLISION_ENERGY=0.0 69.069 27.966 71.049004 89.296997 81.07 33.622002 83.084999 32.907001 111.080002 71.469002 145.100998 44.900002 171.080002 106.461998 173.095993 225.264999 173.5 49.638 187.110992 53.923 211.110992 25.399 265.158997 24.855 267.173004 21.134001 293.188995 51.23 295.204987 18.955 317.190002 14.669 405.278015 29.238001 END IONS BEGIN IONS SCANS=710 PEPMASS=442.31699 CHARGE=1 COLLISION_ENERGY=0.0 57.07 27.049 71.084999 25.445999 84.043999 361.085999 85.028 49.205002 95.084999 35.175999 126.054001 167.798996 148.733994 92.849998 173.496994 85.825996 186.076004 64.209 204.085999 59.202999 239.237 19.400999 295.498993 12.751 END IONS BEGIN IONS SCANS=711 PEPMASS=442.771 CHARGE=2 COLLISION_ENERGY=0.0 79.054001 27.584999 81.069 64.744003 93.069 57.948002 95.084999 58.328999 107.084999 42.096001 109.100998 29.761 165.089996 137.834 173.496002 230.350006 193.048996 22.639999 217.121994 19.069 225.042999 24.919001 230.278 18.601 254.197998 20.750999 291.122009 24.943001 296.153015 19.952 369.281006 20.933001 373.074005 34.176998 390.251007 23.596001 413.252014 22.676001 459.006012 19.99 598.995972 18.895 610.111023 21.042999 668.218994 20.642 END IONS BEGIN IONS SCANS=712 PEPMASS=443.20499 CHARGE=2 COLLISION_ENERGY=0.0 57.07 28.774 59.049 59.743 79.054001 53.236 85.064003 90.647003 91.054001 54.915001 107.084999 58.466999 135.080002 332.712006 151.074997 68.119003 165.091003 1045.041016 173.498993 150.283005 181.085007 511.401001 193.059006 60.698002 249.147995 76.341003 251.093002 40.549 255.074005 171.565994 260.097992 43.622002 277.106995 87.630997 313.143005 76.028 315.15799 69.294998 321.100006 186.660004 339.110992 113.142998 341.138 122.487 395.186005 53.792999 397.200012 41.894001 413.196014 34.264999 415.210999 4.597 417.119995 1.715 425.195007 23.797001 499.162994 6.236 501.177002 16.572001 585.234985 1.848 END IONS BEGIN IONS SCANS=713 PEPMASS=443.28 CHARGE=1 COLLISION_ENERGY=0.0 81.07 72.583 83.049004 111.010002 95.084999 54.731998 107.084999 55.832001 109.064003 50.719002 165.126999 45.687 173.496002 235.552002 181.085007 112.925003 231.136993 37.817001 243.563004 19.233999 267.173004 22.747 293.29599 20.254 304.537994 17.726 365.247009 42.575001 383.257996 48.139 END IONS BEGIN IONS SCANS=714 PEPMASS=443.28 CHARGE=1 COLLISION_ENERGY=0.0 81.069 83.476997 95.084999 96.747002 105.069 86.142998 119.084999 70.561996 123.080002 118.987999 133.100998 80.421997 173.492996 37.804001 177.089996 39.354 213.162994 25.084 271.169006 14.567 281.734009 8.723 287.200012 23.995001 337.252991 22.541 347.235992 23.193001 355.264008 13.12 365.247009 113.746002 375.212006 12.967 383.257996 128.567993 END IONS BEGIN IONS SCANS=715 PEPMASS=443.31601 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 163.179001 69.07 267.502991 81.069 168.423996 95.084999 431.509003 97.100998 350.041992 109.100998 201.848999 173.496994 452.619995 175.123001 174.960999 193.158005 416.266998 215.141998 65.208 233.153 526.346985 256.975006 11.002 290.328003 8.851 301.782013 8.67 315.222992 297.195007 320.692993 11.731 328.820007 8.528 335.571991 11.514 397.30899 14.472 415.105988 9.481 END IONS BEGIN IONS SCANS=716 PEPMASS=443.31601 CHARGE=1 COLLISION_ENERGY=0.0 58.671001 23.643 67.054001 24.184 70.388 22.433001 76.136002 24.472 84.351997 23.822001 151.074997 88.805 165.089996 64.688004 173.496002 403.924988 189.089996 153.307007 201.091003 77.518997 246.244995 22.138 259.166992 24.451 274.270996 23.836 END IONS BEGIN IONS SCANS=717 PEPMASS=443.31601 CHARGE=1 COLLISION_ENERGY=0.0 69.069 17.693001 71.049004 47.652 83.084999 26.753 97.064003 44.956001 111.080002 26.948999 173.095001 56.713001 173.496994 85.066002 181.100006 28.076 195.115997 37.242001 197.132004 30.031 251.179001 47.738998 267.173004 34.174 269.188995 46.43 280.181 37.655998 295.204987 97.896004 337.214996 15.646 355.227997 261.990997 373.071991 19.125 407.295013 11.031 END IONS BEGIN IONS SCANS=718 PEPMASS=443.33499 CHARGE=1 COLLISION_ENERGY=0.0 58.122002 42.980999 63.603001 44.583 91.085999 56.188999 97.036003 70.386002 148.731003 337.723999 173.496002 285.19101 217.158005 104.288002 261.128998 58.658001 END IONS BEGIN IONS SCANS=719 PEPMASS=445.147 CHARGE=1 COLLISION_ENERGY=0.0 59.939999 15.834 68.644997 19.257 112.391998 19.285999 153.054001 19.851 158.457993 17.642 173.498001 168.100006 187.852997 17.83 215.421005 17.796 218.975006 20.636999 312.093994 18.254 313.105011 611.314026 318.432007 18.143 359.519012 17.254 407.902008 18.802 END IONS BEGIN IONS SCANS=720 PEPMASS=445.18399 CHARGE=1 COLLISION_ENERGY=0.0 57.205002 74.439003 59.207001 55.945 69.219002 56.034 75.075996 24.635 81.274002 47.594002 148.731995 591.580017 163.035995 282.571991 165.707993 54.119999 173.498001 631.986023 199.259003 54.783001 234.436005 22.503 264.557007 73.049004 285.721008 30.761 END IONS BEGIN IONS SCANS=721 PEPMASS=445.224 CHARGE=1 COLLISION_ENERGY=0.0 70.072998 16.434 72.917999 19.023001 74.375 19.059999 80.400002 17.007999 102.827003 21.117001 148.729996 83.401001 165.089996 56.945 173.501007 70.599998 179.070007 36.488998 181.085007 42.743999 252.113998 24.344999 253.121002 25.492001 280.109009 38.327999 281.115997 25.232 295.132996 59.737999 313.141998 64.782997 325.143005 240.281998 384.104004 15.841 397.200012 21.322001 409.200989 101.818001 END IONS BEGIN IONS SCANS=722 PEPMASS=445.29501 CHARGE=1 COLLISION_ENERGY=0.0 81.07 80.845001 93.07 61.847 95.084999 90.893997 105.07 58.438 107.084999 65.346001 121.100998 69.624001 173.5 46.900002 201.162994 22.297001 213.126999 18.474001 215.179001 17.886999 271.169006 10.63 289.179993 8.168 321.256012 12.441 339.268005 17.767 349.252014 68.121002 350.256012 51.853001 367.263 114.508003 368.266998 41.801998 385.273987 123.709999 427.283997 18.448 END IONS BEGIN IONS SCANS=723 PEPMASS=445.332 CHARGE=1 COLLISION_ENERGY=0.0 105.757004 22.077999 112.778 23.900999 135.080002 25.702 151.074997 62.370998 173.496002 238.304001 177.089996 355.334015 189.089996 48.241001 191.106003 62.272999 265.834015 23.882999 301.178986 28.061001 303.231995 31.884001 321.399994 23.83 333.205994 30.098 420.329987 24.041 END IONS BEGIN IONS SCANS=724 PEPMASS=446.19299 CHARGE=1 COLLISION_ENERGY=0.0 56.832001 14.99 81.069 35.848 93.044998 15.078 95.084999 21.08 110.070999 220.794006 111.042999 18.535999 156.076004 105.535004 167.033005 254.386002 173.496994 194.778 195.028 63.803001 216.514999 16.261999 246.397003 11.128 275.377991 14.082 305.371002 13.699 END IONS BEGIN IONS SCANS=725 PEPMASS=446.21799 CHARGE=0 COLLISION_ENERGY=0.0 62.060001 14.91 83.012001 78.051003 90.869003 14.399 121.585999 15.516 141.054001 36.910999 167.070007 21.719999 172.087006 30.621 173.496994 102.978996 217.121994 113.050003 226.804001 18.311001 235.132996 19.02 247.132996 21.249001 287.162994 60.862 288.158997 39.639 306.169006 17.756001 317.138 53.337002 361.161011 27.761999 362.165009 130.649002 375.178986 29.886999 387.179993 125.811996 END IONS BEGIN IONS SCANS=726 PEPMASS=446.23901 CHARGE=1 COLLISION_ENERGY=0.0 69.032997 25.59 85.028 30.417 109.064003 30.98 121.064003 34.587002 135.080002 166.578995 151.074997 199.526001 153.089996 92.596001 165.089996 323.309998 181.085007 965.570007 231.128998 6.623 233.153 25.474001 249.147995 0.727 277.056 2.65 278.058014 2.103 307.117004 1.786 323.095001 1.013 324.097992 3.351 325.128998 1.605 END IONS BEGIN IONS SCANS=727 PEPMASS=447.16599 CHARGE=2 COLLISION_ENERGY=0.0 79.054001 10.314 81.059998 42.888 95.084999 99.672997 123.068001 98.740997 167.033005 33.701 169.048996 21.790001 177.054001 20.610001 193.048996 56.134998 195.028 25.190001 205.048996 16.271 273.110992 29.954 287.112 13.909 291.122009 129.421997 303.106995 11.099 305.122986 36.154999 331.10199 12.72 349.113007 7.876 393.153992 6.296 409.184998 4.684 411.164001 15.695 481.132996 6.479 515.22699 18.285 516.229004 4.751 533.237 4.872 559.216003 14.391 603.205994 112.661003 604.208008 26.018999 621.216003 87.744003 622.218994 22.531 END IONS BEGIN IONS SCANS=728 PEPMASS=447.177 CHARGE=1 COLLISION_ENERGY=0.0 81.07 47.907001 82.052002 13.632 83.059998 23.591999 95.084999 14.894 111.055 223.927994 157.059998 164.307007 167.033005 346.326996 173.494003 14.74 189.054001 12.894 195.028 115.938004 227.106003 8.514 250.867004 2.563 265.27301 2.398 273.110992 5.737 279.438995 2.628 END IONS BEGIN IONS SCANS=729 PEPMASS=447.25 CHARGE=1 COLLISION_ENERGY=0.0 60.769001 6.981 69.07 12.2 88.929001 7.093 94.860001 7.162 123.356003 7.261 151.074997 15.166 173.498993 77.149002 179.070007 15.082 192.065002 18.795 205.072998 14.107 220.095993 340.681 262.143005 26.176001 285.022003 7.395 288.158997 298.181 316.153992 99.693001 330.204987 21.591 357.007996 6.958 358.200989 11.33 END IONS BEGIN IONS SCANS=730 PEPMASS=447.28799 CHARGE=1 COLLISION_ENERGY=0.0 58.363998 36.730999 81.813004 36.125 93.941002 44.757 126.572998 39.136002 148.731995 82.119003 160.820007 42.216 165.817993 42.631001 173.5 206.153 187.035995 429.446991 209.175003 40.685001 END IONS BEGIN IONS SCANS=731 PEPMASS=448.14099 CHARGE=1 COLLISION_ENERGY=0.0 61.560001 3.925 81.073997 3.606 85.388 3.354 152.056 24.684999 162.054993 14.228 173.501007 20.627001 174.054993 35.978001 192.065002 160.647003 236.091003 436.644012 258.072998 14.625 304.153992 161.149994 326.135986 120.528999 END IONS BEGIN IONS SCANS=732 PEPMASS=448.18701 CHARGE=2 COLLISION_ENERGY=0.0 81.07 14.586 98.974998 125.400002 151.054993 190.998993 153.091003 26.198 165.089996 63.417999 181.085007 585.184021 182.089005 35.549 219.080994 35.660999 245.117004 12.228 273.101013 44.070999 279.053009 12.079 290.091003 11.643 297.063995 40.040001 309.063995 21.469 347.115997 29.028 362.112 127.608002 365.127014 23.785 396.143005 48.729 405.148987 25.302999 431.169006 48.942001 467.15799 35.360001 468.160004 3.615 485.169006 68.647003 503.184998 3.185 527.179016 114.761002 528.18103 8.602 644.276001 1.189 647.237 8.205 723.21698 21.992001 791.278992 16.554001 END IONS BEGIN IONS SCANS=733 PEPMASS=449.08801 CHARGE=1 COLLISION_ENERGY=0.0 61.855999 13.849 83.132004 10.339 95.084999 11.787 104.870003 17.601 112.851997 11.14 167.033997 14.352 168.115997 11.316 173.496994 285.403992 177.416 10.582 206.022003 12.425 248.964005 10.9 256.239014 9.669 280.02301 10.563 287.59201 10.705 313.104004 1410.219971 331.113007 17.198 359.503998 12.379 383.109985 40.067001 END IONS BEGIN IONS SCANS=734 PEPMASS=449.08801 CHARGE=1 COLLISION_ENERGY=0.0 64.572998 28.554001 71.039001 70.615997 71.543999 27.686001 124.663002 29.313999 143.606995 28.191 162.367004 35.888 173.496994 272.841003 206.595001 29.120001 313.104004 477.790009 END IONS BEGIN IONS SCANS=735 PEPMASS=449.17899 CHARGE=1 COLLISION_ENERGY=0.0 60.962002 20.636 61.624001 12.827 69.07 15.383 95.032997 41.202999 113.021004 22.966999 121.064003 18.417999 123.080002 21.826 173.496002 454.558014 179.070007 327.394989 185.042007 120.068001 217.046997 267.618011 236.091003 32.971001 237.095001 30.792999 238.151993 20.693001 287.125 32.208 290.138 18.077 304.296997 4.386 305.156006 18.669001 321.096008 4.131 369.653015 3.37 380.108002 123.274002 381.115997 335.031006 END IONS BEGIN IONS SCANS=736 PEPMASS=449.20801 CHARGE=1 COLLISION_ENERGY=0.0 58.278 2.474 64.504997 1.856 69.07 2.339 118.065002 32.716999 130.065002 396.497009 143.072006 95.322998 144.080002 201.552994 146.059006 60.926998 188.070007 116.220001 194.080002 58.354 206.080002 71.472 250.070007 3.139 262.143005 30.444 274.143005 23.655001 319.106995 32.757999 320.148987 30.285999 333.122986 89.721001 334.131012 75.688004 335.139008 194.100998 381.144012 15.891 403.200989 442.582001 END IONS BEGIN IONS SCANS=737 PEPMASS=450.09799 CHARGE=1 COLLISION_ENERGY=0.0 56.612 10.994 63.75 10.66 71.241997 10.768 91.054001 13.526 92.775002 10.842 105.07 14.333 134.072006 15.62 135.080002 16.882999 173.496994 148.817001 224.011993 54.27 236.011993 71.047997 251.0 69.639 252.007004 95.307999 254.022995 100.263 270.018005 42.796001 372.06601 19.191 384.06601 18.761999 399.052002 38.200001 402.074005 19.759001 414.075989 218.320999 END IONS BEGIN IONS SCANS=738 PEPMASS=451.08301 CHARGE=0 COLLISION_ENERGY=0.0 73.296997 13.605 93.069 30.295 121.064003 25.663 148.729996 64.054001 149.059006 29.593 173.498001 99.329002 179.070007 38.373001 209.080002 298.567993 233.011002 33.337002 251.022003 15.778 266.48999 15.26 285.079987 38.203999 303.089996 47.299999 321.100006 86.842003 347.079987 47.34 365.089996 44.787998 396.975006 16.698 401.216003 22.959 END IONS BEGIN IONS SCANS=739 PEPMASS=451.104 CHARGE=1 COLLISION_ENERGY=0.0 59.620998 7.637 88.536003 7.305 95.469002 7.334 122.267998 8.803 148.731003 65.918999 160.987 18.558001 173.498993 46.5 263.709015 7.667 313.104004 830.276001 END IONS BEGIN IONS SCANS=740 PEPMASS=451.104 CHARGE=1 COLLISION_ENERGY=0.0 62.328999 10.471 70.412003 9.242 74.941002 8.324 77.721001 9.049 85.192001 8.475 90.478996 9.197 140.235001 9.489 148.733002 145.171997 160.987 13.875 173.494995 152.761002 202.673996 11.521 214.544998 8.587 224.828003 8.2 263.820007 9.329 283.087006 9.683 313.104004 1333.746948 331.115997 9.477 335.906006 9.662 363.087006 149.901001 380.165009 9.428 385.010986 9.339 394.234985 13.632 END IONS BEGIN IONS SCANS=741 PEPMASS=451.19501 CHARGE=1 COLLISION_ENERGY=0.0 56.015999 8.453 58.118999 6.006 68.806 6.515 109.065002 49.173 121.064003 101.261002 123.080002 81.082001 135.080002 64.220001 151.074997 98.249001 173.496002 208.401001 181.085007 626.547974 201.035995 198.826996 202.059006 66.813004 203.052002 1289.230957 269.315002 5.496 271.130005 23.063999 278.414001 6.415 289.140015 116.442001 336.117004 17.247999 365.119995 124.474998 367.100006 46.436001 381.11499 3.52 382.122986 698.869995 END IONS BEGIN IONS SCANS=742 PEPMASS=451.20999 CHARGE=1 COLLISION_ENERGY=0.0 62.373001 40.647999 66.106003 30.0 66.370003 75.439003 68.802002 28.621 84.157997 31.145 116.630997 32.183998 135.080002 179.871994 148.731995 491.108002 165.089996 91.531998 173.494003 337.285004 187.072006 192.710007 205.082993 267.848999 287.122986 39.229 382.136993 100.431999 END IONS BEGIN IONS SCANS=743 PEPMASS=451.24799 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 6.167 91.054001 7.806 121.064003 10.501 135.080002 35.542999 165.091003 70.045998 177.091003 55.402 191.106003 120.060997 203.106003 75.316002 205.121994 38.576 215.106003 70.648003 268.109009 25.604 283.131989 20.523001 293.117004 37.470001 299.127014 26.628 309.112 21.247999 325.143005 29.931999 365.174011 13.043 367.190002 285.673004 END IONS BEGIN IONS SCANS=744 PEPMASS=451.28299 CHARGE=1 COLLISION_ENERGY=0.0 59.876999 15.476 65.545998 10.632 69.069 42.319 81.544998 11.129 83.779999 11.105 88.931999 10.777 135.080002 21.320999 148.733002 87.203003 151.074997 13.706 165.089996 271.082001 173.498001 330.946991 235.128998 61.598999 239.139999 306.093994 240.113007 168.276001 255.136993 322.079987 268.108002 51.069 283.131989 176.968002 END IONS BEGIN IONS SCANS=745 PEPMASS=452.39499 CHARGE=1 COLLISION_ENERGY=0.0 57.07 23.521 62.150002 3.491 71.084999 6.367 73.028 6.324 77.398003 3.502 89.058998 551.403992 133.085007 309.066986 148.735001 46.272999 151.095993 31.735001 173.496994 70.074997 177.112 41.23 195.121994 9.966 237.811005 4.846 239.149002 864.857971 263.300995 4.702 264.122009 4.149 290.576996 9.147 310.208008 4.732 352.265991 4.611 END IONS BEGIN IONS SCANS=746 PEPMASS=453.17599 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 27.899 81.057999 82.494003 95.084999 165.057999 123.061996 212.069 167.033005 59.280998 169.048996 41.577 173.494003 33.297001 177.054001 35.257999 193.048996 83.182999 195.028 31.681999 245.117004 12.286 267.121002 8.472 273.110992 34.264999 291.122986 173.179001 END IONS BEGIN IONS SCANS=747 PEPMASS=453.19101 CHARGE=1 COLLISION_ENERGY=0.0 59.035999 19.958 67.050003 461.630005 79.054001 218.009995 81.060997 889.192993 95.084999 1085.567993 123.080002 464.115997 151.074997 419.240997 173.496994 968.72699 177.089996 150.893005 203.069 137.067993 241.085007 118.225998 255.100998 138.395996 271.096008 170.626007 285.110992 617.314026 311.091003 361.734009 313.105988 515.237976 329.101013 191.067001 331.117004 194.063004 355.117004 460.845001 393.169006 91.832001 407.18399 252.914001 409.213989 42.664001 END IONS BEGIN IONS SCANS=748 PEPMASS=453.19101 CHARGE=1 COLLISION_ENERGY=0.0 60.530998 15.52 67.054001 26.243999 81.07 25.927 95.084999 54.883999 123.080002 30.469 146.059006 162.647995 148.731995 82.463997 151.074997 41.294998 173.5 80.337997 194.080994 137.154999 206.080994 18.799999 209.095993 20.013 250.070999 20.226 262.143005 98.832001 285.112 19.555 313.106995 39.602001 339.085999 20.823999 355.117004 34.509998 357.096985 18.502001 389.440002 17.82 407.186005 18.747999 END IONS BEGIN IONS SCANS=749 PEPMASS=453.22501 CHARGE=1 COLLISION_ENERGY=0.0 58.034 16.337999 59.011002 20.011999 62.254002 31.613001 122.149002 68.653999 135.080002 20.676001 173.498001 1014.408997 187.072006 1403.660034 202.059006 55.772999 203.067001 854.406006 205.082993 151.149994 219.061996 458.028992 272.356995 13.818 287.123993 3.575 289.140015 6.729 300.019989 12.55 324.429993 11.141 367.190002 18.722 369.130005 88.277 370.251007 8.294 384.153992 410.756989 END IONS BEGIN IONS SCANS=750 PEPMASS=454.15399 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 84.182999 76.021004 54.535999 81.064003 315.753998 95.084999 468.811005 123.067001 577.307983 167.033005 332.259003 177.054001 165.270996 193.048996 349.417999 195.028 144.738007 205.048996 113.153999 258.11499 60.221001 273.112 187.574005 286.109985 24.688999 291.122009 985.330017 312.015015 1.633 331.100006 0.838 349.110992 0.624 366.136993 0.393 367.119995 14.1 408.14801 0.351 412.143005 2.219 END IONS BEGIN IONS SCANS=751 PEPMASS=454.29401 CHARGE=1 COLLISION_ENERGY=0.0 57.07 50.48 62.060001 56.626999 71.084999 22.558001 81.069 20.785999 95.084999 32.155998 152.455994 14.29 155.009995 23.693001 173.496994 147.195007 214.153 15.066 224.729004 13.715 242.757996 14.063 253.742004 17.908001 282.278992 40.387001 296.917999 15.5 309.681 15.43 313.27301 437.487 329.145996 14.637 359.040009 15.481 393.23999 32.541 END IONS BEGIN IONS SCANS=752 PEPMASS=455.155 CHARGE=2 COLLISION_ENERGY=0.0 79.054001 33.269001 81.07 64.858002 93.07 34.880001 95.084999 384.307007 123.080002 208.057007 167.033005 42.021999 173.496002 25.528999 193.048996 74.584999 195.028 22.024 241.037994 26.625 251.022003 50.957001 285.07901 110.800003 291.122009 179.966995 303.089996 164.223007 319.101013 314.47699 321.100006 220.175003 347.079987 262.92099 365.089996 109.113998 383.101013 14.631 391.878998 3.712 437.269989 3.722 471.131989 8.43 497.110992 72.778 498.114014 8.169 513.961975 3.625 515.122009 7.7 531.203979 4.135 575.19397 7.043 576.041016 3.786 593.205017 7.596 619.184021 236.929993 620.187012 26.558001 637.19397 42.750999 638.197021 5.915 652.541992 4.068 660.210022 2.719 733.265991 0.232 END IONS BEGIN IONS SCANS=753 PEPMASS=455.207 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 6.122 79.054001 8.303 81.069 30.816 95.084999 16.707001 104.240997 5.916 163.037994 137.766006 173.498001 69.900002 189.016998 119.238998 207.028 58.416 217.048996 30.912001 257.115997 39.993999 285.110992 20.143 303.122009 422.299988 354.761993 5.849 END IONS BEGIN IONS SCANS=754 PEPMASS=455.28 CHARGE=1 COLLISION_ENERGY=0.0 81.069 28.566 91.054001 30.087 105.069 27.374001 107.084999 221.266998 119.084999 34.193001 159.115997 27.247999 173.496994 368.348999 177.162994 51.201 229.621002 14.671 291.121002 29.531 347.303009 18.934999 369.169006 80.981003 377.247009 27.412001 377.959991 19.667999 397.196991 20.518 END IONS BEGIN IONS SCANS=755 PEPMASS=455.33499 CHARGE=0 COLLISION_ENERGY=0.0 56.243999 31.459999 66.736 36.091 66.970001 32.269001 74.372002 34.368999 92.420998 36.805 94.091003 35.200001 130.186996 41.757999 148.733002 246.783997 173.496994 244.725998 198.404007 43.051998 246.264008 35.375999 289.582001 40.695 351.39801 34.192001 365.806 33.805 400.921997 36.876999 402.075012 36.540001 END IONS BEGIN IONS SCANS=756 PEPMASS=457.172 CHARGE=1 COLLISION_ENERGY=0.0 81.07 47.209999 96.055 106.502998 97.100998 18.396 111.043999 13.583 123.043999 21.586 167.037994 459.463989 173.498993 158.283997 177.054001 15.679 195.028 134.039993 205.048996 12.382 291.122009 12.874 END IONS BEGIN IONS SCANS=757 PEPMASS=457.29599 CHARGE=1 COLLISION_ENERGY=0.0 69.07 51.191002 81.07 56.358002 95.084999 72.438004 105.07 78.713997 107.084999 81.342003 119.084999 83.152 133.100998 94.214996 147.115997 77.321999 161.132004 75.383003 173.494003 66.405998 203.179001 152.740997 217.195007 28.068001 229.194 17.173 250.264008 16.018999 403.265015 23.527 421.274994 25.954 END IONS BEGIN IONS SCANS=758 PEPMASS=459.21301 CHARGE=1 COLLISION_ENERGY=0.0 69.07 16.482 81.07 22.146999 82.065002 15.267 110.023003 61.881001 136.074997 33.860001 137.132004 25.753 173.498001 118.139999 180.065002 68.413002 194.080994 33.606998 218.080994 20.450001 246.074997 282.089996 262.143005 8.341 274.070007 11.205 314.138 183.774994 327.134003 12.374 342.134003 11.211 373.139008 20.801001 397.210999 8.797 399.191986 14.519 413.204987 14.668 423.192993 9.389 END IONS BEGIN IONS SCANS=759 PEPMASS=459.311 CHARGE=0 COLLISION_ENERGY=0.0 57.07 96.703003 69.069 1006.333984 81.069 164.932007 83.084999 245.932007 125.132004 144.639008 127.074997 182.386002 149.132004 56.811001 173.496994 196.179993 191.106003 115.282997 217.158005 20.113001 219.210007 12.356 245.153 52.208 252.600998 7.131 314.192993 3.627 315.230988 1165.595947 316.234985 186.889999 333.242004 116.556999 END IONS BEGIN IONS SCANS=760 PEPMASS=459.311 CHARGE=1 COLLISION_ENERGY=0.0 69.07 30.843 81.07 43.879002 95.084999 84.675003 97.100998 101.357002 119.084999 44.185001 145.100998 80.593002 147.080002 53.242001 173.498993 83.18 193.158005 121.406998 203.141998 90.387001 205.121994 68.43 231.136993 97.482002 249.147995 70.194 351.161987 15.364 378.29599 14.782 END IONS BEGIN IONS SCANS=761 PEPMASS=460.26999 CHARGE=1 COLLISION_ENERGY=0.0 69.032997 33.549 91.054001 28.622 107.084999 82.894997 119.084999 613.718994 135.080002 132.714996 165.089996 16.688999 173.498993 39.599998 192.404999 4.224 236.177994 4.01 265.929993 4.393 281.138 23.777 320.446014 5.469 367.266998 5.769 396.964996 4.568 END IONS BEGIN IONS SCANS=762 PEPMASS=461.181 CHARGE=0 COLLISION_ENERGY=0.0 58.692001 16.250999 67.054001 17.059 95.061996 73.004997 111.043999 33.514 139.037994 106.227997 148.731003 52.104 167.033005 38.818001 173.496994 97.901001 179.033005 54.16 193.048996 46.227001 251.126999 85.977997 275.700012 14.677 293.138 295.199005 END IONS BEGIN IONS SCANS=763 PEPMASS=461.26901 CHARGE=1 COLLISION_ENERGY=0.0 61.146999 11.456 64.209 11.671 69.053001 28.226999 79.733002 11.346 94.335999 12.733 135.080002 25.981001 163.110992 71.205002 165.089996 31.594999 173.494995 153.878006 175.110992 42.692001 191.106003 77.624001 219.100998 266.605988 240.550003 13.545 269.209015 13.276 293.06601 11.438 365.210999 15.892 375.195007 26.34 380.203003 10.614 393.204987 163.880005 END IONS BEGIN IONS SCANS=764 PEPMASS=461.26901 CHARGE=1 COLLISION_ENERGY=0.0 69.07 10.314 91.054001 3.943 131.085007 13.971 159.080002 20.080999 188.082993 16.823999 189.091003 17.561001 191.106003 44.695999 201.091003 35.563999 203.106003 96.030998 217.121994 15.318 303.138 32.647999 336.135986 33.012001 346.156006 48.573002 351.158997 109.045998 361.179993 59.331001 363.158997 51.821999 393.205994 381.024994 END IONS BEGIN IONS SCANS=765 PEPMASS=461.29001 CHARGE=1 COLLISION_ENERGY=0.0 81.07 71.858002 93.07 64.973 105.069 66.555 119.084999 67.510002 133.100998 94.264 135.115997 147.457001 173.501007 53.084999 189.162994 179.723999 195.100998 43.705002 257.153015 16.212 271.904999 13.311 292.005005 13.125 311.200012 47.182999 365.247009 42.952999 371.222992 18.743999 383.257996 59.342999 END IONS BEGIN IONS SCANS=766 PEPMASS=462.23401 CHARGE=1 COLLISION_ENERGY=0.0 57.07 42.293999 59.049 87.262001 67.054001 5.054 85.058998 241.529007 135.080002 42.040001 151.074997 19.273001 165.089996 43.097 181.085007 247.955994 217.121994 39.424999 231.136993 25.757 235.132004 39.682999 247.132004 20.844999 249.147995 450.610992 265.143005 566.999023 282.15799 3.811 298.554993 3.435 END IONS BEGIN IONS SCANS=767 PEPMASS=463.15799 CHARGE=1 COLLISION_ENERGY=0.0 58.519001 31.834999 60.176998 24.004 66.066002 22.362 75.321999 25.212999 95.519997 24.497999 113.019997 49.756001 147.335007 24.919001 173.498001 415.345001 183.046005 30.075001 185.041 96.348 220.792007 24.052 269.098999 36.441002 284.125 24.055 301.104004 89.264999 305.334015 24.732 317.917999 27.624001 351.411987 29.474001 END IONS BEGIN IONS SCANS=768 PEPMASS=463.245 CHARGE=1 COLLISION_ENERGY=0.0 58.369999 8.192 69.07 24.334999 69.889 2.994 72.804001 4.743 82.194 3.98 109.918999 5.871 151.074997 35.304001 165.054001 27.549 173.494995 115.216003 179.070007 75.032997 206.080994 55.153 218.080994 113.410004 236.091003 487.730988 246.074997 24.475 248.126999 64.442001 304.153992 520.973999 313.967987 3.582 314.138 84.376999 316.190002 93.268997 320.061005 5.73 332.148987 243.639008 END IONS BEGIN IONS SCANS=769 PEPMASS=463.28299 CHARGE=1 COLLISION_ENERGY=0.0 58.338001 20.471001 79.457001 21.914 103.230003 28.087999 148.733002 188.087997 173.494995 147.307007 247.690002 24.976999 355.223999 569.153992 END IONS BEGIN IONS SCANS=770 PEPMASS=465.26401 CHARGE=1 COLLISION_ENERGY=0.0 57.743999 10.384 62.867001 24.094999 64.441002 7.845 73.710999 21.290001 85.064003 22.308001 97.064003 25.466999 138.970993 28.434 142.468994 23.136999 148.729004 96.967003 161.778 22.950001 173.498001 546.656982 231.136993 35.695999 242.373001 25.025999 244.923004 24.576 245.115997 50.599998 280.141998 25.124001 305.153015 34.745998 333.14801 454.791992 347.164001 60.729 348.17099 433.631989 349.149994 313.69101 364.166992 174.645004 379.190002 381.781006 433.235992 7.596 END IONS BEGIN IONS SCANS=771 PEPMASS=465.298 CHARGE=1 COLLISION_ENERGY=0.0 59.206001 54.951 67.021004 32.59 83.540001 34.473 98.873001 33.224998 113.958 37.717999 116.323997 82.605003 150.080002 31.377001 173.498001 933.934021 207.184006 18.997 226.514008 37.636002 238.347 33.165001 255.134995 871.116028 256.143005 330.716003 278.020996 35.602001 301.141998 18.037001 335.677002 35.140999 340.013 40.881001 350.72699 14.994 357.549988 21.077 363.466003 15.206 END IONS BEGIN IONS SCANS=772 PEPMASS=465.298 CHARGE=1 COLLISION_ENERGY=0.0 60.155998 33.369999 64.252998 30.893 73.184998 31.343 96.903 31.93 108.467003 31.114 130.264008 32.050999 173.5 362.541992 216.072006 36.099998 239.139999 247.395004 249.145004 97.294998 272.041992 34.099998 315.877014 31.868 END IONS BEGIN IONS SCANS=773 PEPMASS=467.13101 CHARGE=1 COLLISION_ENERGY=0.0 57.412998 6.768 60.298 4.621 65.014 4.567 69.07 32.633999 81.07 4.835 82.154999 4.773 131.992996 33.813 148.733002 39.810001 151.074997 52.612999 173.496994 84.851997 177.998993 76.431999 194.080994 368.997986 206.080994 234.423004 218.080994 83.101997 250.052994 184.822998 262.143005 365.868988 274.143005 105.929001 302.138 28.344999 313.165985 38.610001 314.138 194.733002 340.377991 7.123 END IONS BEGIN IONS SCANS=774 PEPMASS=467.189 CHARGE=1 COLLISION_ENERGY=0.0 57.07 21.625 57.465 20.410999 57.731998 15.928 59.049 24.163 81.742996 30.028 85.064003 49.887001 121.064003 52.626999 135.080002 119.233002 151.074997 86.529999 173.496002 1117.473022 181.085007 773.77002 201.035995 136.207993 203.052994 1346.369995 265.141998 20.382 287.125 118.410004 299.052002 32.518002 305.13501 533.049011 313.273987 27.437 365.110992 142.813004 382.123993 743.877014 383.130005 64.692001 388.196991 14.062 END IONS BEGIN IONS SCANS=775 PEPMASS=467.189 CHARGE=1 COLLISION_ENERGY=0.0 68.487999 16.834999 84.017998 26.450001 95.010002 76.495003 112.012001 42.438 113.019997 88.321999 173.498001 234.809006 185.041 160.134003 202.044006 27.483 220.070007 35.397999 221.076996 65.258003 269.097992 58.93 278.635986 19.277 305.13501 38.962002 321.097992 24.459999 326.09201 24.667999 415.292999 18.691999 419.167999 41.389999 END IONS BEGIN IONS SCANS=776 PEPMASS=467.20401 CHARGE=1 COLLISION_ENERGY=0.0 61.623001 8.041 63.491001 8.704 115.014 9.792 121.064003 23.695999 148.735992 19.586 173.496994 445.940002 179.070007 125.387001 203.067001 145.307007 217.046005 276.369995 219.061996 436.015015 221.078003 1765.793945 287.118988 88.191002 289.139008 323.539001 296.75 8.071 302.707001 8.505 313.27301 74.834999 362.238007 5.846 395.06601 4.258 397.125 21.341999 END IONS BEGIN IONS SCANS=777 PEPMASS=467.27701 CHARGE=0 COLLISION_ENERGY=0.0 64.009003 13.51 69.069 9.999 81.07 10.517 109.065002 13.921 121.064003 13.433 151.074997 16.391001 155.009003 14.368 173.496002 201.785004 179.070007 69.981003 181.085007 64.174004 217.046005 88.899002 219.061996 214.871994 221.078003 618.119019 271.130005 22.388 289.140015 295.377991 300.044006 10.826 313.27301 32.215 331.890991 9.61 339.493011 9.514 377.276001 9.211 397.123993 5.191 398.132996 202.095993 END IONS BEGIN IONS SCANS=778 PEPMASS=467.28 CHARGE=1 COLLISION_ENERGY=0.0 69.07 11.183 91.054001 11.546 121.065002 13.965 135.080002 48.950001 151.074997 29.351999 165.091003 227.492996 179.070007 110.102997 181.085999 33.366001 238.098007 17.204 241.121994 30.559 253.121994 22.784 254.093002 27.115 269.117004 26.320999 299.127991 32.056999 301.143005 259.417999 313.143005 19.662001 367.190002 2.561 369.205994 22.075001 381.205994 27.641001 397.199005 1.333 399.216003 2.297 435.252991 1.166 END IONS BEGIN IONS SCANS=779 PEPMASS=468.202 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 11.287 81.069 38.151001 95.084999 31.877001 132.080002 45.162998 160.074997 219.682999 167.033005 94.973 172.074997 50.244999 178.085999 113.986 193.048996 55.278999 216.100998 80.101997 240.138 23.483999 258.14801 152.464996 273.112 11.28 291.122009 32.147999 300.158997 23.521999 375.556 4.004 418.854004 3.345 426.19101 4.697 439.971985 4.309 END IONS BEGIN IONS SCANS=780 PEPMASS=468.28101 CHARGE=0 COLLISION_ENERGY=0.0 58.470001 27.358 61.271 27.191999 72.516998 27.74 79.406998 28.07 87.247002 25.556999 148.735992 289.644012 173.498001 179.927994 219.061996 48.033001 221.076996 82.985001 222.080994 50.235001 225.042999 60.772999 233.298004 33.720001 290.144012 33.541 367.263 33.995998 399.135986 51.226002 END IONS BEGIN IONS SCANS=781 PEPMASS=468.39001 CHARGE=1 COLLISION_ENERGY=0.0 57.400002 8.349 65.106003 4.963 69.348999 8.684 71.806 8.206 72.186996 9.303 89.058998 773.625977 133.085007 396.23999 148.729996 115.051003 173.498993 111.239998 177.110992 126.593002 195.121994 11.734 224.977997 6.842 239.147003 31.596001 283.174011 354.343994 301.143005 11.187 350.096985 8.734 369.410004 8.437 END IONS BEGIN IONS SCANS=782 PEPMASS=469.186 CHARGE=1 COLLISION_ENERGY=0.0 69.069 11.647 81.07 27.914 99.080002 27.424999 105.069 24.289 135.080002 46.415001 139.074997 42.092999 165.089996 45.818001 177.089996 47.283001 201.054001 257.341003 203.069 129.919006 229.048996 109.480003 243.100998 102.877998 261.110992 228.669006 271.096008 19.201 289.106995 808.422974 331.936005 2.217 339.085999 3.524 347.044006 3.397 END IONS BEGIN IONS SCANS=783 PEPMASS=469.186 CHARGE=1 COLLISION_ENERGY=0.0 79.225998 28.596001 81.069 28.237 89.058998 38.542 92.693001 27.709999 95.084999 41.464001 148.735992 202.253998 173.498001 183.886993 203.070007 200.287994 283.174011 66.190002 329.101013 63.132 337.070007 77.698997 423.542999 42.000999 END IONS BEGIN IONS SCANS=784 PEPMASS=469.19901 CHARGE=1 COLLISION_ENERGY=0.0 57.147999 40.893002 57.388 42.237 63.279999 32.077 82.329002 41.792 126.075996 43.963001 126.684998 37.778 127.321999 35.862999 133.447006 38.597 148.158005 34.924999 173.496994 526.911011 358.963013 40.543999 385.239014 42.103001 412.839996 42.317001 END IONS BEGIN IONS SCANS=785 PEPMASS=469.22 CHARGE=1 COLLISION_ENERGY=0.0 61.286999 15.874 63.551998 17.212999 82.651001 25.83 106.775002 11.955 119.944 11.785 148.731995 32.521 173.496994 933.140991 201.052002 172.860001 202.059006 85.181 203.067001 1404.713989 219.061996 1485.399048 221.078003 732.830017 262.143005 32.804001 281.319 9.926 289.131989 75.177002 292.558014 20.563999 314.139008 16.247999 363.529999 14.017 385.125 30.795 400.14801 349.871002 401.156006 146.647003 412.687988 12.165 414.858002 14.887 END IONS BEGIN IONS SCANS=786 PEPMASS=469.22 CHARGE=1 COLLISION_ENERGY=0.0 66.279999 42.886002 79.893997 31.827 95.754997 33.886002 104.306999 29.51 119.277 31.323999 124.740997 29.438 173.496002 557.330017 181.085999 33.157001 187.072006 283.790009 189.126999 44.463001 203.067993 164.451004 247.059006 39.118 261.110992 97.978996 287.126007 23.290001 289.105988 79.079002 301.036987 16.43 343.924011 27.525999 346.565002 15.875 361.950989 38.698002 385.161011 103.921997 407.118011 31.197001 421.199005 40.507999 END IONS BEGIN IONS SCANS=787 PEPMASS=469.259 CHARGE=0 COLLISION_ENERGY=0.0 57.07 16.261 59.049 58.063999 67.054001 15.751 85.064003 28.316 89.877998 5.738 113.925003 6.557 151.074997 7.842 165.089996 13.126 173.496994 269.016998 179.070007 46.511002 181.085007 19.603001 233.115997 152.567001 267.101013 47.035999 268.109009 151.636002 269.115997 64.989998 282.123993 61.893002 298.118988 43.115002 299.127014 127.514 365.174011 102.442001 367.190002 117.991997 379.190002 85.227997 383.184998 184.350006 397.200012 166.466003 END IONS BEGIN IONS SCANS=788 PEPMASS=470.14801 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 25.466 81.063004 156.675995 95.084999 232.832993 113.042 62.229 123.07 270.761993 167.033005 284.540009 173.061996 48.908001 173.496994 36.648998 193.048996 135.065002 195.028 122.945 205.048996 26.339001 250.707993 6.138 273.110992 66.224998 291.122009 395.424011 294.653992 5.091 305.084015 8.123 323.095001 90.280998 END IONS BEGIN IONS SCANS=789 PEPMASS=470.20401 CHARGE=1 COLLISION_ENERGY=0.0 81.07 71.446999 95.084999 25.309 99.080002 6.188 110.035004 53.438999 137.082001 27.427999 167.033005 491.42099 173.498993 52.074001 180.087997 1061.917969 189.054001 17.643999 195.028 151.822006 245.117004 2.267 271.130005 1.765 273.110992 9.657 291.122009 11.509 END IONS BEGIN IONS SCANS=790 PEPMASS=470.21701 CHARGE=2 COLLISION_ENERGY=0.0 83.013 2.152 121.065002 10.26 135.080002 13.063 151.074997 19.195 153.091003 14.556 159.033005 11.74 177.042999 14.02 181.085999 161.697006 218.070007 16.091 251.093002 17.6 255.054001 41.445 260.097992 120.488998 273.063995 38.296001 283.153992 87.739998 320.138 242.274994 320.639008 37.730999 339.110992 87.441002 357.122009 39.139 384.188995 2.291 398.203003 1.14 434.240997 1.183 452.25 7.845 639.268005 6.321 END IONS BEGIN IONS SCANS=791 PEPMASS=470.29001 CHARGE=1 COLLISION_ENERGY=0.0 68.098 13.065 70.065002 30.990999 79.054001 14.485 81.07 18.695 95.084999 30.639 135.042999 54.464001 136.074997 55.724998 153.054001 94.105003 173.498001 223.677994 190.123001 14.54 226.992996 13.736 248.237 17.587999 258.221008 77.455002 276.231995 259.196014 288.230988 68.191002 364.182007 13.447 END IONS BEGIN IONS SCANS=792 PEPMASS=471.202 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 28.264999 79.054001 60.462002 81.069 259.593994 95.084999 100.071999 99.080002 106.682999 135.080002 126.75 165.089996 389.946014 167.033005 258.906006 173.498001 119.067001 181.048996 71.862 195.028 55.956001 254.093002 61.084999 259.169006 46.623001 270.088013 87.200996 271.096008 80.986 285.112 428.550995 313.106995 192.360001 331.117004 218.320007 339.085999 19.471001 355.117004 14.107 357.096008 24.403 407.184998 7.582 409.200012 5.443 427.210999 26.561001 END IONS BEGIN IONS SCANS=793 PEPMASS=471.27499 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 27.156 81.069 82.753998 95.075996 118.869003 123.115997 39.653 151.074997 38.203999 163.037994 56.562 173.496994 142.192993 189.018005 36.980999 251.089996 30.677 257.117004 18.021 267.100006 22.969999 285.110992 30.961 303.122009 99.848999 313.106995 65.524002 339.084991 35.533001 355.156006 68.174004 407.18399 22.039 435.200012 63.881001 END IONS BEGIN IONS SCANS=794 PEPMASS=472.20499 CHARGE=0 COLLISION_ENERGY=0.0 69.07 6.725 81.07 26.177 82.072998 5.049 95.084999 7.889 99.080002 13.213 151.074997 20.422001 165.091003 18.212999 167.033005 13.801 173.496002 16.58 206.080994 174.878998 220.095993 73.692001 262.143005 77.584 271.093994 11.874 274.143005 19.458 285.110992 20.702 286.11499 50.542 330.205994 325.127014 332.119995 20.402 358.200989 89.264999 424.947998 2.553 428.214996 5.853 END IONS BEGIN IONS SCANS=795 PEPMASS=472.28101 CHARGE=1 COLLISION_ENERGY=0.0 60.919998 6.448 69.07 4.805 81.069 33.444 82.072998 8.327 95.084999 16.556999 99.080002 11.434 148.733994 24.573999 151.074997 29.947001 173.498001 94.952003 194.080994 52.723999 206.080994 621.390991 220.095993 237.914001 262.143005 498.161011 271.067993 32.070999 274.143005 49.104 286.11499 48.375 330.205994 878.127991 332.119995 28.868 358.195007 181.776993 381.875 0.913 428.216003 6.143 433.51001 4.854 END IONS BEGIN IONS SCANS=796 PEPMASS=473.26501 CHARGE=1 COLLISION_ENERGY=0.0 67.035004 3.824 68.175003 4.509 69.07 12.031 92.289001 3.938 96.824997 3.818 107.084999 3.936 173.496994 123.469002 176.070007 7.151 194.080994 32.896999 205.072998 5.312 206.080994 209.705002 220.095993 73.447998 262.143005 110.300003 274.143005 25.591 294.630005 4.742 330.205994 375.32901 END IONS BEGIN IONS SCANS=797 PEPMASS=473.29001 CHARGE=1 COLLISION_ENERGY=0.0 69.07 137.778 105.07 379.791992 107.084999 1184.488037 119.084999 279.812988 147.115997 256.984985 173.496994 794.151978 177.162994 332.641998 215.179001 64.981003 217.194 66.111 229.194 45.466 251.091003 376.817993 291.122009 113.070999 309.132996 100.734001 331.181 10.029 347.221008 9.784 385.187012 45.856998 403.210999 46.174 413.194 12.865 419.256989 9.386 420.691986 11.422 END IONS BEGIN IONS SCANS=798 PEPMASS=473.29001 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 35.160999 69.07 40.173 95.084999 105.244003 97.100998 193.584 123.080002 33.226002 147.080002 51.769001 173.498001 285.145996 193.158005 191.970993 217.121002 31.690001 235.132004 32.036999 END IONS BEGIN IONS SCANS=799 PEPMASS=474.181 CHARGE=2 COLLISION_ENERGY=0.0 79.054001 13.613 81.069 89.431999 95.084999 28.816999 99.080002 14.796 123.042999 14.704 173.496994 22.896999 187.022995 15.006 191.106003 20.208 193.048996 28.243999 225.042999 34.952 249.067001 11.426 263.065002 35.567001 311.112 12.522 320.117004 422.506012 320.618988 99.552002 331.10199 16.299 349.113007 25.153999 399.09201 7.131 401.071014 15.632 419.082001 22.702 425.071014 4.718 443.082001 4.522 499.144012 24.329 500.145996 5.053 523.146973 1.865 541.155029 5.175 654.254028 1.609 665.575012 1.57 END IONS BEGIN IONS SCANS=800 PEPMASS=474.26999 CHARGE=1 COLLISION_ENERGY=0.0 60.344002 8.911 62.421001 8.981 83.859001 9.18 85.028 27.26 135.080002 73.777 148.731003 31.872999 151.074997 72.585999 165.091003 464.700989 173.496002 60.344002 181.085007 172.470993 233.153 25.25 259.174011 8.361 269.218994 8.741 269.572998 11.109 287.894989 8.349 374.093994 8.106 END IONS BEGIN IONS SCANS=801 PEPMASS=474.35901 CHARGE=1 COLLISION_ENERGY=0.0 58.908001 14.44 69.069 102.322998 95.084999 40.618 105.069 79.568001 119.084999 75.415001 133.100998 41.685001 173.496994 384.763 189.162994 467.644012 195.136993 37.938 217.158005 1625.80896 237.067001 8.594 241.270004 7.53 257.377991 4.142 295.888 11.447 327.197998 11.443 329.347992 7.936 346.675995 11.047 END IONS BEGIN IONS SCANS=802 PEPMASS=475.15799 CHARGE=1 COLLISION_ENERGY=0.0 57.077 19.302 60.217999 18.384001 76.725998 17.487 83.545998 17.747 108.514 19.216 129.636002 19.25 139.959 17.767 173.498001 175.697998 178.395004 18.333 284.265015 18.705 313.104004 613.864014 394.295013 26.804001 END IONS BEGIN IONS SCANS=803 PEPMASS=475.28101 CHARGE=1 COLLISION_ENERGY=0.0 60.825001 3.413 69.07 13.244 69.363998 3.427 73.196999 3.56 79.060997 3.549 107.084999 4.655 121.064003 5.36 148.729996 8.342 151.074997 25.966 173.496994 103.307999 192.065002 23.98 194.080994 141.593002 206.080994 122.852997 247.119003 23.478001 248.126999 487.826996 262.143005 37.087002 274.143005 4.624 316.190002 599.687012 330.205994 115.047997 344.184998 193.423004 358.200989 47.529999 374.76001 4.598 377.497986 3.253 END IONS BEGIN IONS SCANS=804 PEPMASS=475.306 CHARGE=1 COLLISION_ENERGY=0.0 69.069 11.649 71.049004 306.70401 81.069 29.094999 109.064003 14.418 123.115997 35.676998 127.074997 43.631001 161.095001 31.018 173.498001 32.380001 183.115997 15.316 189.089996 45.444 191.106003 24.146999 215.141998 19.046 243.136993 72.864998 253.195007 7.181 261.147003 16.212999 313.216003 88.389 331.226013 149.686005 333.169006 14.745 349.237 17.576 400.251007 4.382 END IONS BEGIN IONS SCANS=805 PEPMASS=475.306 CHARGE=1 COLLISION_ENERGY=0.0 69.07 59.188 81.069 39.675999 95.084999 40.428001 105.069 43.669998 107.084999 84.727997 147.115997 46.421001 159.115997 37.938 173.496994 145.960007 194.080994 32.395 206.080994 38.297001 229.195007 20.403999 248.126999 42.009998 249.220001 12.216 262.143005 38.362 315.15799 11.477 316.190002 72.028999 330.205994 101.619003 344.186005 16.924999 358.200989 19.993 415.283997 38.981998 417.299011 7.455 421.27301 15.457 439.283997 24.781 END IONS BEGIN IONS SCANS=806 PEPMASS=475.327 CHARGE=1 COLLISION_ENERGY=0.0 57.07 62.449001 69.032997 63.712002 81.032997 102.720001 95.084999 61.734001 109.028 80.370003 127.038002 83.634003 173.498001 110.469002 177.259003 7.225 183.063995 46.222 201.074997 27.349001 217.175003 7.871 239.235992 43.375999 272.647003 7.044 290.737 6.955 305.351013 7.287 313.27301 102.277 341.266998 10.436 383.278992 168.869995 END IONS BEGIN IONS SCANS=807 PEPMASS=476.13501 CHARGE=1 COLLISION_ENERGY=0.0 57.179001 15.332 57.717999 22.608 78.737 13.253 81.07 48.085999 95.163002 32.009998 148.731003 56.182999 152.690002 11.905 164.425995 12.774 173.496994 336.738007 186.018997 352.057007 191.031006 64.954002 239.800995 13.282 245.320007 10.529 269.114014 104.137001 277.915985 10.755 305.122009 15.754 313.104004 1361.319946 323.063995 11.599 326.10199 10.034 347.09201 268.489014 373.108002 5.79 388.118011 20.278999 389.10199 58.311001 432.144012 7.972 END IONS BEGIN IONS SCANS=808 PEPMASS=476.30099 CHARGE=1 COLLISION_ENERGY=0.0 69.07 4.012 79.054001 17.131001 91.054001 4.628 107.084999 34.171001 135.080002 188.451004 151.074997 56.465 153.089996 67.511002 165.089996 514.585022 173.496994 23.141001 181.085007 563.033997 223.110992 20.302 240.113998 30.111 249.147995 1.746 255.136993 69.757004 268.108002 19.393999 283.131989 29.68 315.15799 299.938995 317.194 1.579 327.506989 1.629 332.229004 6.707 383.221008 13.813 END IONS BEGIN IONS SCANS=809 PEPMASS=477.26001 CHARGE=1 COLLISION_ENERGY=0.0 57.936001 4.413 69.069 13.557 73.612 4.961 79.069 4.532 121.064003 9.099 151.074997 43.338001 165.054001 86.071999 173.501007 13.04 177.054001 12.191 206.080994 47.396999 232.095993 70.542999 249.098999 11.941 250.106995 314.213989 318.17099 319.687012 328.153992 45.013 END IONS BEGIN IONS SCANS=810 PEPMASS=477.823 CHARGE=1 COLLISION_ENERGY=0.0 65.608002 42.985001 81.237999 38.644001 84.987999 43.973999 89.182999 45.013 163.488998 42.244999 173.498001 479.410004 213.776001 52.188999 253.832001 47.127998 256.244995 43.414001 329.553986 50.139 331.838989 74.325996 407.464996 40.533001 END IONS BEGIN IONS SCANS=811 PEPMASS=478.293 CHARGE=1 COLLISION_ENERGY=0.0 60.498001 15.829 62.060001 41.283001 67.054001 58.277 69.07 31.687 81.069 61.761002 95.084999 38.946999 124.029999 15.867 155.009003 18.087 173.498001 234.315002 192.949997 15.171 306.278992 44.375 311.546997 15.573 337.27301 326.181 358.790985 18.627001 387.769989 17.087999 398.984985 17.106001 423.81601 15.034 428.877014 14.791 END IONS BEGIN IONS SCANS=812 PEPMASS=479.189 CHARGE=1 COLLISION_ENERGY=0.0 69.031998 27.221001 93.875 23.882 119.125 28.815001 138.253006 30.565001 145.065002 29.319 173.496994 392.644012 180.983002 28.379 190.951996 24.711 197.789001 24.679001 276.059998 25.599001 301.102997 33.73 317.13501 330.455994 END IONS BEGIN IONS SCANS=813 PEPMASS=479.207 CHARGE=1 COLLISION_ENERGY=0.0 67.212997 5.817 78.634003 6.013 80.177002 6.05 83.049004 10.905 85.064003 69.111 148.729004 44.540001 173.496994 35.354 191.106003 20.125 267.101013 26.705999 282.123993 22.999001 297.110992 20.976 321.147003 40.715 336.171997 28.535 337.143005 40.437 364.165985 82.791 380.161011 79.022003 395.18399 408.506012 405.169006 51.398998 END IONS BEGIN IONS SCANS=814 PEPMASS=479.28 CHARGE=1 COLLISION_ENERGY=0.0 58.132999 11.515 67.054001 41.242001 69.07 196.860001 91.054001 217.225006 93.07 205.373993 95.084999 239.056 121.064003 628.825989 123.080002 370.691986 151.074997 344.105988 173.496994 347.658997 177.091003 346.277008 179.074997 7270.556152 217.121994 393.598999 231.138 174.126999 247.132996 201.395996 285.184998 174.289993 325.144012 23.139999 327.158997 16.028 351.158997 38.009998 353.174988 91.858002 383.221985 113.318001 393.205994 140.207993 411.21701 212.341995 421.238007 92.608002 END IONS BEGIN IONS SCANS=815 PEPMASS=480.202 CHARGE=1 COLLISION_ENERGY=0.0 64.286003 8.717 65.561996 9.261 81.07 14.529 83.004997 10.078 95.084999 9.907 118.065002 10.651 132.080002 22.320999 160.074997 137.917999 163.037994 94.827003 173.494003 78.122002 178.085999 34.492001 189.018005 101.051003 207.028 37.687 245.772995 11.836 257.115997 48.887001 285.112 17.596001 303.122009 294.738007 365.75 10.027 400.610992 9.701 408.002014 10.692 END IONS BEGIN IONS SCANS=816 PEPMASS=481.13901 CHARGE=1 COLLISION_ENERGY=0.0 59.960999 8.513 62.807999 6.192 84.959 602.460022 93.197998 6.553 93.661003 6.932 102.970001 58.845001 148.731003 21.698999 173.496994 102.695999 176.339996 6.744 181.085007 110.403 235.026993 11.013 255.054001 20.871 256.265015 5.881 265.037994 62.213001 283.048004 708.146973 301.05899 219.020996 334.955994 3.374 341.838989 3.146 360.312012 3.72 END IONS BEGIN IONS SCANS=817 PEPMASS=481.259 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 7.806 79.054001 4.191 91.054001 18.025999 97.064003 71.093002 151.074997 54.650002 165.089996 104.496002 173.498001 121.335999 179.070007 39.382999 191.106003 49.540001 253.121002 66.650002 268.109009 73.329002 282.123993 32.868999 298.118988 86.927002 299.127014 179.520004 313.143005 347.532013 365.174011 34.057999 367.190002 212.020004 379.190002 73.823997 381.205994 29.455 397.200012 135.912003 433.237 33.723 451.247009 9.069 END IONS BEGIN IONS SCANS=818 PEPMASS=481.293 CHARGE=1 COLLISION_ENERGY=0.0 58.618 14.732 60.540001 17.374001 69.474998 12.118 77.954002 11.749 96.636002 12.308 113.517998 11.527 128.158997 10.153 173.496994 2134.350098 179.020004 7.535 181.643997 12.751 210.289993 12.919 231.671997 11.917 263.886993 12.534 271.130005 59.678001 282.575989 11.333 321.871002 6.668 355.222992 3330.835938 359.713013 6.242 395.838989 7.274 396.247986 6.752 402.21701 5.838 END IONS BEGIN IONS SCANS=819 PEPMASS=481.293 CHARGE=1 COLLISION_ENERGY=0.0 77.945999 31.629 82.169998 28.069 91.554001 33.275002 94.245003 35.902 114.084999 32.07 116.555 30.299999 152.931 31.184 173.496002 777.570984 END IONS BEGIN IONS SCANS=820 PEPMASS=481.293 CHARGE=1 COLLISION_ENERGY=0.0 58.242001 25.368999 65.992996 26.115999 75.294998 28.896 99.516998 24.559999 110.064003 22.375999 150.186005 22.806 173.507004 470.059998 209.246994 25.177999 221.552994 27.858999 261.223999 33.630001 264.799988 24.503 271.130005 104.329002 349.93399 26.570999 355.225006 112.978996 361.596008 24.768999 END IONS BEGIN IONS SCANS=821 PEPMASS=482.17001 CHARGE=2 COLLISION_ENERGY=0.0 79.054001 21.885 81.07 122.002998 95.084999 74.027 99.080002 23.181999 123.043999 25.684999 167.033005 43.029999 193.048996 27.464001 195.028 23.368 205.016998 20.386 223.026993 74.154999 241.037994 49.168999 267.016998 94.642998 268.996002 21.737 285.028015 72.848999 328.105988 950.606995 328.608002 153.352005 347.079987 81.290001 365.091003 63.419998 401.018005 5.9 417.049011 22.305 453.122009 0.739 459.059998 1.446 513.143982 0.367 515.120972 24.143 516.125 2.583 548.937988 0.265 END IONS BEGIN IONS SCANS=822 PEPMASS=482.297 CHARGE=0 COLLISION_ENERGY=0.0 71.084999 6.449 73.202003 3.773 85.100998 4.834 87.043999 7.052 89.058998 264.871002 133.085007 138.113007 148.733002 6.497 173.498001 19.554001 177.112 47.138 195.121994 9.084 232.893005 3.485 239.147995 6.679 283.174988 352.161011 298.312012 3.327 309.770996 3.112 355.223999 27.150999 356.22699 96.719002 END IONS BEGIN IONS SCANS=823 PEPMASS=482.40601 CHARGE=0 COLLISION_ENERGY=0.0 60.334999 7.342 67.013 3.868 71.084999 9.078 87.043999 12.898 89.058998 772.044006 90.707001 5.154 133.085007 421.536987 173.498001 233.776993 177.110992 128.893005 195.121994 32.136002 239.147995 29.457001 272.134003 6.043 273.760986 4.76 283.174011 1144.317017 291.82901 4.257 352.122009 3.897 354.317993 3.822 355.223999 22.254999 356.22699 130.563004 END IONS BEGIN IONS SCANS=824 PEPMASS=483.16501 CHARGE=0 COLLISION_ENERGY=0.0 59.049 4.785 67.116997 13.456 79.054001 46.231998 81.069 486.294006 95.084999 113.317001 99.080002 138.815994 137.059006 8.784 148.729996 7.093 173.496994 209.158997 199.074997 20.146 213.054001 26.502001 227.070007 166.128998 255.063995 219.921005 267.065002 65.556 269.044006 143.231003 297.075012 101.661003 323.054993 180.949997 325.070007 44.101002 343.080994 670.159973 369.059998 374.891998 385.091003 533.473022 387.071014 203.804993 419.148987 20.292999 423.144012 70.585999 END IONS BEGIN IONS SCANS=825 PEPMASS=483.20001 CHARGE=1 COLLISION_ENERGY=0.0 60.221001 21.367001 60.424999 20.150999 73.040001 21.325001 89.572998 18.462 90.575996 19.155001 112.501999 20.042 148.729996 201.591995 156.934998 16.674999 173.498001 707.276978 203.078003 95.289001 217.046997 112.051003 219.061005 34.171001 221.076996 1175.083008 285.109009 19.563 291.794006 18.125999 298.253998 64.565002 300.628998 18.849001 303.119995 174.136002 366.274994 22.934999 END IONS BEGIN IONS SCANS=826 PEPMASS=483.20001 CHARGE=0 COLLISION_ENERGY=0.0 69.069 13.161 75.117996 11.059 80.485001 13.086 135.080002 37.145 148.733994 31.739 165.089996 65.320999 173.496002 82.808998 191.106003 111.780998 221.095001 292.203003 233.151993 39.332001 285.109009 22.187 303.119995 31.737 305.13501 37.879002 307.204987 50.252998 349.217987 18.882999 367.226013 54.172001 385.237 38.487999 401.029999 12.419 419.041992 23.985001 END IONS BEGIN IONS SCANS=827 PEPMASS=483.272 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 4.321 79.054001 13.781 81.069 129.483002 95.084999 25.705 99.080002 35.394001 148.731003 17.665001 173.494995 19.940001 199.074997 5.978 213.054001 7.99 227.069 29.273001 255.063995 41.025002 267.063995 24.159 269.044006 26.330999 297.075012 31.16 323.053986 25.511 325.070007 27.07 343.080994 218.0 369.059998 78.259003 385.091003 156.167007 387.071014 34.907001 419.148987 9.077 423.143005 23.302999 447.143005 8.392 END IONS BEGIN IONS SCANS=828 PEPMASS=483.27499 CHARGE=1 COLLISION_ENERGY=0.0 59.049 33.332001 69.07 16.052999 81.07 14.618 85.064003 30.309999 97.065002 23.546 105.069 12.364 165.091003 18.982 173.498001 308.27301 179.070007 3.498 191.106003 14.136 253.121002 158.630005 282.123993 268.80899 283.131989 154.940994 333.14801 178.776993 347.164001 196.505005 348.171997 179.171005 363.158997 165.720001 379.190002 358.380005 397.200012 379.385986 443.023987 11.311 END IONS BEGIN IONS SCANS=829 PEPMASS=483.409 CHARGE=0 COLLISION_ENERGY=0.0 62.130001 11.485 77.005997 10.907 89.058998 201.712006 90.063004 40.112999 133.085999 101.695 134.089005 27.879 148.731003 47.935001 173.498001 67.035004 177.112 24.959999 208.882004 10.318 221.966003 11.948 280.977997 11.573 283.174988 168.533005 284.178009 186.067993 301.023987 11.702 356.227997 12.348 357.230011 22.936001 427.924988 10.299 END IONS BEGIN IONS SCANS=830 PEPMASS=485.194 CHARGE=1 COLLISION_ENERGY=0.0 67.491997 30.841 71.822998 35.437 74.223 27.354 95.825996 28.938999 105.216003 29.75 121.282997 32.945 134.917007 33.080002 163.427002 30.294001 173.496994 435.532013 257.32901 28.552999 259.141998 31.188999 285.203003 28.937 292.619995 33.806 313.27301 128.427002 323.26001 31.700001 375.928986 33.216 END IONS BEGIN IONS SCANS=831 PEPMASS=485.215 CHARGE=0 COLLISION_ENERGY=0.0 69.038002 26.627001 93.07 18.201 97.537003 18.021999 111.080002 10.112 148.731995 327.182007 173.496994 776.68103 202.059006 265.513 203.067001 751.833008 219.061996 940.405029 221.078003 275.950989 287.125 148.490005 289.105988 19.309 305.131989 104.208 313.27301 138.408005 356.540009 19.32 385.126007 26.273001 400.148987 260.473999 401.156006 183.369003 433.830994 8.231 437.195007 89.999001 END IONS BEGIN IONS SCANS=832 PEPMASS=486.35901 CHARGE=1 COLLISION_ENERGY=0.0 69.069 536.830994 83.084999 169.164001 95.084999 43.624001 125.132004 85.378998 148.729996 48.816002 149.132004 45.341999 173.496002 289.479004 191.106003 45.563999 216.895004 12.02 219.210999 14.985 234.070999 9.764 245.153 61.771 258.063995 10.692 299.751007 6.884 315.231995 1355.978027 323.513 5.56 359.364014 6.469 372.907013 11.234 375.989014 8.88 430.602997 2.839 432.615997 9.299 435.092987 11.539 439.011993 7.984 END IONS BEGIN IONS SCANS=833 PEPMASS=487.26901 CHARGE=1 COLLISION_ENERGY=0.0 59.049 11.672 67.054001 3.863 71.063004 1.874 85.064003 7.274 91.054001 4.064 151.074997 9.966 165.089996 9.254 173.494995 16.395 175.074997 11.988 179.070007 35.029999 233.115997 80.135002 268.109009 85.620003 282.123993 58.748001 284.104004 58.645 298.118988 49.016998 299.127014 83.133003 365.174011 38.596001 367.190002 38.085999 383.18399 44.453999 385.200012 22.587 397.200012 28.961 433.235992 23.208 451.247009 257.541992 END IONS BEGIN IONS SCANS=834 PEPMASS=487.26901 CHARGE=1 COLLISION_ENERGY=0.0 81.07 23.712 91.054001 29.84 93.069 42.500999 105.069 56.493 119.084999 44.597 147.080002 89.422997 161.132004 63.143002 173.496994 126.100998 189.126999 85.911003 217.121994 47.487 235.132004 54.476002 261.110992 29.417 263.127014 26.601999 280.813995 15.641 289.105988 141.181 371.416992 14.3 387.140015 13.711 389.032013 32.195999 397.721985 13.103 END IONS BEGIN IONS SCANS=835 PEPMASS=488.21301 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 11.007 81.069 168.352997 95.084999 21.516001 99.080002 172.022995 123.042999 105.807999 141.089996 48.797001 167.033005 98.226997 169.048996 81.967003 193.048996 33.368 195.028 44.261002 273.110992 6.156 291.122009 25.115 292.776001 4.282 307.934998 3.601 309.131989 172.291 376.255005 3.23 END IONS BEGIN IONS SCANS=836 PEPMASS=488.37399 CHARGE=1 COLLISION_ENERGY=0.0 69.07 114.446999 95.084999 252.089996 97.100998 297.321014 107.084999 67.350998 109.100998 57.721001 119.084999 121.364998 173.496994 615.010986 189.162994 491.346985 193.158005 369.10199 215.141998 95.806 217.158005 1656.61499 233.151993 501.983002 275.898987 3.896 281.957001 6.541 289.496002 3.843 315.976013 6.482 344.053986 5.981 352.036011 4.314 392.584991 5.248 400.446991 4.367 425.304993 28.712 446.027008 7.096 END IONS BEGIN IONS SCANS=837 PEPMASS=489.224 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 8.1 69.069 29.635 85.064003 49.122002 95.068001 23.452999 136.074997 8.949 151.074005 25.870001 173.498001 99.850998 194.080002 162.641998 206.080994 12.554 219.136002 10.557 220.095993 119.823997 246.074997 56.007999 316.541992 8.177 369.834991 7.44 375.153992 257.130005 421.160004 81.078003 443.21701 30.757 END IONS BEGIN IONS SCANS=838 PEPMASS=489.285 CHARGE=1 COLLISION_ENERGY=0.0 69.069 55.547001 91.054001 45.191002 95.072998 99.906998 107.084999 636.619019 145.100998 56.841999 159.115997 125.914001 173.498993 599.672974 177.162994 219.082001 215.179001 26.728001 232.095993 123.730003 249.895996 17.438 251.091003 128.014008 300.158997 105.788002 325.127991 96.871002 329.210999 19.743 346.164001 106.302002 374.158997 36.918999 425.300995 14.168 435.251007 16.900999 441.557007 13.853 448.169006 31.888 453.264008 27.889 END IONS BEGIN IONS SCANS=839 PEPMASS=489.285 CHARGE=1 COLLISION_ENERGY=0.0 59.060001 14.471 67.054001 49.124001 93.07 16.921 95.084999 332.049011 123.080002 135.824005 147.080002 33.004002 151.074997 12.092 171.115997 22.055 173.496002 266.248993 209.153 12.351 217.121002 11.895 235.132004 10.692 259.681 9.62 263.126007 15.095 271.059998 9.349 273.024994 9.415 274.544006 9.227 403.117004 10.887 421.127991 19.681 END IONS BEGIN IONS SCANS=840 PEPMASS=489.297 CHARGE=1 COLLISION_ENERGY=0.0 62.248001 8.404 69.07 30.414 71.471001 4.652 82.994003 2.08 98.063004 5.85 126.202003 5.316 151.074005 34.147999 173.498001 242.330994 192.063995 16.034 194.080002 226.078995 206.080994 492.320007 220.095993 42.242001 261.13501 14.147 262.143005 479.016998 268.766998 5.459 274.143005 52.395 288.158997 2.164 330.205994 1115.561035 345.084991 2.372 346.580994 2.253 358.200989 198.764008 END IONS BEGIN IONS SCANS=841 PEPMASS=490.15601 CHARGE=2 COLLISION_ENERGY=0.0 79.054001 13.82 81.07 133.667999 95.084999 17.280001 99.080002 70.303001 123.043999 35.578999 167.033005 41.054001 169.048996 27.426001 193.048996 35.458 195.028 24.968 238.998993 19.860001 264.979004 26.966999 309.132996 17.974001 336.092987 208.688995 336.593994 33.224998 345.041992 27.848 363.052002 30.978001 381.062012 43.237999 438.002991 9.329 456.013 10.539 460.117004 8.272 531.094971 4.027 554.085999 21.040001 555.090027 9.278 556.09198 1.712 572.096985 20.087999 573.101013 10.898 652.161011 1.374 653.164978 0.672 670.169006 25.15 671.174011 17.080999 END IONS BEGIN IONS SCANS=842 PEPMASS=491.23999 CHARGE=1 COLLISION_ENERGY=0.0 58.608002 5.93 58.914001 5.634 66.429001 6.206 69.07 14.638 86.096001 8.063 147.537003 6.525 151.074997 17.403999 155.524994 7.116 173.496994 101.433998 194.080994 41.681 206.080994 22.367001 220.095993 84.541 246.074997 137.447006 262.143005 30.718 264.085999 47.196999 288.158997 36.282001 314.138 58.837002 330.205994 64.388 332.148987 193.681 358.200012 14.185 360.144012 76.608002 374.630005 6.709 383.615997 6.734 END IONS BEGIN IONS SCANS=843 PEPMASS=491.30099 CHARGE=1 COLLISION_ENERGY=0.0 59.049 11.518 69.069 12.903 71.049004 173.548996 81.069 20.544001 83.084999 82.390999 111.080002 59.924 127.074997 48.189999 129.089996 31.604 161.095001 36.123001 189.089996 27.688 217.121002 25.687 219.136993 41.491001 247.132996 15.702 259.132996 11.626 277.143005 19.896999 329.209991 25.837999 347.221008 319.328003 365.230988 35.999001 END IONS BEGIN IONS SCANS=844 PEPMASS=491.30099 CHARGE=1 COLLISION_ENERGY=0.0 69.07 313.595001 83.084999 61.442001 105.07 179.259995 107.084999 208.076996 119.084999 187.582001 137.059006 72.008003 147.115997 169.145996 173.498993 240.729004 189.091003 26.097 215.179001 63.168999 251.089996 86.524002 251.826996 12.66 269.101013 48.879002 273.220001 40.208 313.216003 13.745 331.196014 36.125999 385.199005 14.359 419.256989 14.86 421.220001 14.225 437.268005 72.497002 END IONS BEGIN IONS SCANS=845 PEPMASS=492.29599 CHARGE=1 COLLISION_ENERGY=0.0 109.065002 18.524 121.064003 27.476999 135.080002 41.227001 151.074997 47.054001 165.089996 55.383999 173.501007 41.791 179.070007 70.623001 181.085007 367.136993 233.153 63.622002 238.098007 9.367 241.121994 14.66 254.093002 15.915 269.117004 18.974001 299.127014 20.861 301.143005 173.084 315.15799 7.303 331.153015 6.998 END IONS BEGIN IONS SCANS=846 PEPMASS=493.16901 CHARGE=1 COLLISION_ENERGY=0.0 60.570999 15.911 71.189003 14.281 93.790001 15.674 98.194 35.932999 107.638 15.237 148.731995 139.841003 173.494003 421.755005 203.052002 86.502998 233.041 53.939999 239.173004 11.159 246.699997 10.592 269.11499 28.615 276.390991 13.468 313.104004 381.355011 331.114014 737.862976 359.365997 17.871 END IONS BEGIN IONS SCANS=847 PEPMASS=493.18399 CHARGE=1 COLLISION_ENERGY=0.0 67.917 20.159 78.891998 20.844 81.241997 22.285999 84.989998 19.660999 122.765999 21.871 136.848999 21.604 173.498001 412.526001 281.114014 50.957001 325.104004 247.576004 371.109009 101.045998 431.182007 34.257 449.191986 27.211 END IONS BEGIN IONS SCANS=848 PEPMASS=493.20499 CHARGE=1 COLLISION_ENERGY=0.0 79.096001 28.235001 81.443001 31.704 103.964996 33.215 110.251999 34.612999 168.477997 31.101 170.908997 35.056 173.496002 177.686005 243.046997 85.505997 245.061996 158.647003 310.772003 25.606001 407.131989 59.671001 424.134003 143.121002 425.140991 95.257004 434.47699 31.521999 END IONS BEGIN IONS SCANS=849 PEPMASS=493.259 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 12.789 69.07 174.604004 91.054001 22.537001 95.084999 36.591 121.065002 82.225998 123.080002 59.633999 151.074997 60.674999 173.496994 63.041 179.070007 1211.469971 207.065002 3.191 238.311005 1.119 247.132004 201.608002 311.127014 4.565 324.010986 1.036 327.122986 1.136 329.138 2.302 354.575989 1.038 357.132996 7.948 END IONS BEGIN IONS SCANS=850 PEPMASS=493.259 CHARGE=1 COLLISION_ENERGY=0.0 66.886002 12.22 81.07 13.681 91.054001 33.786999 121.064003 27.312 135.080002 39.902 165.089996 84.485001 173.496994 107.268997 179.070007 78.462997 217.121994 60.571999 229.121994 117.115997 231.136993 88.666 245.117004 40.361 279.68399 14.255 283.933014 12.69 304.213989 11.623 325.141998 20.355 351.160004 13.512 377.174011 20.771 379.191986 15.185 381.204987 28.896 391.188995 35.085999 409.200012 66.671997 END IONS BEGIN IONS SCANS=851 PEPMASS=494.263 CHARGE=1 COLLISION_ENERGY=0.0 75.330002 14.399 80.300003 14.464 92.862999 16.124001 94.330002 15.841 102.600998 14.749 135.052002 311.061005 160.173004 18.082001 163.737 14.647 173.498001 390.138 178.070007 9.964 191.078003 109.679001 229.070999 8.819 300.403992 15.949 325.149994 7.136 369.128998 132.957001 395.181 38.789001 396.188995 130.136002 410.167999 72.158997 424.183014 601.741028 END IONS BEGIN IONS SCANS=852 PEPMASS=495.146 CHARGE=1 COLLISION_ENERGY=0.0 62.841999 20.054001 65.519997 13.4 67.415001 14.75 81.07 14.923 92.711998 14.572 118.521004 16.927 135.080002 88.338997 165.091003 182.488998 173.498001 917.179016 181.085999 20.646 233.153 216.899002 233.897995 21.702999 254.925003 26.316999 258.920013 27.440001 274.950989 27.294001 284.971008 23.513 300.966003 51.994999 341.304993 17.684 391.050995 12.106 395.082001 48.796001 413.093994 45.165001 431.102997 48.317001 END IONS BEGIN IONS SCANS=853 PEPMASS=495.202 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 42.096001 81.07 514.22699 91.054001 22.541 99.080002 277.812012 135.080002 69.075996 165.089996 126.015999 173.496994 126.532997 188.046005 43.199001 201.054001 28.033001 227.070007 56.662998 245.115997 46.866001 255.063995 27.434999 287.127014 484.445007 297.112 22.183001 301.178986 5.758 315.122009 948.275024 341.304993 11.913 379.117004 44.396 397.126007 16.176001 404.028015 2.674 419.088989 3.138 443.001007 2.801 449.195007 13.896 462.373993 3.411 463.459991 3.196 END IONS BEGIN IONS SCANS=854 PEPMASS=495.27499 CHARGE=1 COLLISION_ENERGY=0.0 59.006001 11.616 69.07 94.839996 79.054001 107.822998 91.054001 182.520004 107.084999 145.302994 135.080002 736.190002 165.089996 1494.800049 173.132004 63.202 173.496002 393.316986 179.076996 1178.165039 191.106003 91.223 233.153 1732.196045 263.127014 37.361 301.179993 21.639999 311.127014 24.648001 313.143005 61.987999 329.138 44.827 341.204987 91.371002 381.205994 9.483 397.200012 12.45 398.194 6.606 409.200012 45.469002 411.214996 4.9 427.210999 8.888 END IONS BEGIN IONS SCANS=855 PEPMASS=495.83401 CHARGE=1 COLLISION_ENERGY=0.0 59.305 47.568001 69.906998 41.800999 73.528999 39.687 76.307999 41.098999 87.281998 51.887001 149.626999 43.183998 151.755005 46.299 166.296005 44.533001 173.496002 361.148987 176.020996 44.749001 178.613007 45.234001 285.139008 46.729 300.785004 52.006001 357.416992 46.048 389.397003 48.028 END IONS BEGIN IONS SCANS=856 PEPMASS=496.422 CHARGE=1 COLLISION_ENERGY=0.0 58.237999 6.148 71.049004 9.144 73.028 5.142 87.043999 13.969 89.058998 518.575012 133.085007 270.343994 165.089996 48.747002 166.093994 14.696 173.496002 71.832001 177.112 86.866997 233.153 52.179001 234.156006 45.441002 239.147995 6.611 262.460999 6.093 283.174011 772.213013 304.467987 4.296 336.102997 4.798 337.291992 6.402 375.804993 5.975 399.276001 5.643 END IONS BEGIN IONS SCANS=857 PEPMASS=497.21799 CHARGE=1 COLLISION_ENERGY=0.0 71.049004 4.75 83.049004 6.178 85.064003 5.308 99.043999 31.693001 151.074997 21.701 165.089996 40.208 173.5 8.887 175.074997 10.844 209.095001 25.160999 239.106003 37.536999 254.093002 42.785999 268.109009 45.313 269.117004 103.181 298.118988 54.367001 299.127014 94.157997 301.143005 95.356003 352.166992 36.999001 353.174011 42.263 381.169006 32.291 397.164001 53.617001 405.169006 35.285 423.179993 50.161999 451.210999 101.663002 461.195007 20.292 END IONS BEGIN IONS SCANS=858 PEPMASS=497.21799 CHARGE=1 COLLISION_ENERGY=0.0 61.740002 3.047 79.054001 9.45 91.054001 7.393 93.07 3.374 135.080002 24.655001 151.074997 9.423 165.089996 129.024994 173.494995 16.65 201.054001 39.701 218.080994 17.611 236.091003 66.094002 271.131989 83.986 289.143005 142.154999 299.127014 67.563004 304.153992 74.328003 317.138 219.602997 332.148987 32.367001 371.220001 9.693 451.210999 9.904 453.226013 7.708 461.196014 4.046 END IONS BEGIN IONS SCANS=859 PEPMASS=497.254 CHARGE=1 COLLISION_ENERGY=0.0 69.069 8.26 73.064003 13.995 83.049004 7.933 85.064003 16.860001 97.064003 31.159 101.058998 72.172997 151.074997 10.16 165.089996 38.986 173.496002 21.719999 175.074997 12.165 253.121002 31.049999 282.123993 68.169998 283.096008 36.160999 298.118988 61.436001 299.127014 41.116001 313.143005 200.214005 367.188995 17.146 395.18399 119.138 397.200012 81.537003 399.178986 15.724 413.195007 71.682999 449.230988 5.581 467.242004 4.093 END IONS BEGIN IONS SCANS=860 PEPMASS=497.28799 CHARGE=1 COLLISION_ENERGY=0.0 58.557999 8.754 59.513 10.233 70.803001 10.262 93.834 9.814 117.616997 10.377 144.550995 9.191 152.567001 9.757 162.003006 9.348 173.494995 140.479004 265.088013 13.1 371.217987 758.765991 472.463013 9.919 END IONS BEGIN IONS SCANS=861 PEPMASS=497.29001 CHARGE=1 COLLISION_ENERGY=0.0 69.07 18.156 91.054001 21.038 119.084999 35.576 135.080002 33.862999 151.110992 82.337997 165.091003 90.181999 179.100006 1180.748047 195.065002 114.970001 231.138 20.48 233.153 66.203003 245.117004 14.561 247.132996 27.093 299.127991 16.462 301.143005 46.362999 313.143005 16.409 336.135986 5.061 351.158997 40.320999 381.205994 16.370001 393.205994 53.463001 411.21701 68.221001 429.22699 3.853 END IONS BEGIN IONS SCANS=862 PEPMASS=499.233 CHARGE=1 COLLISION_ENERGY=0.0 69.07 10.543 73.064003 14.07 83.049004 13.323 85.064003 42.944 101.058998 83.717003 151.074997 19.004999 165.089996 48.959 173.496002 7.862 209.095001 16.198999 241.121002 27.528 268.108002 46.723 269.115997 53.316002 298.118988 50.035 299.127014 89.166 301.143005 114.429001 313.143005 60.369999 353.174011 53.421001 381.169006 32.648998 383.18399 21.848 399.178986 30.000999 407.18399 25.021999 413.195007 38.601002 453.226013 26.094999 463.209991 43.382999 469.256989 14.543 END IONS BEGIN IONS SCANS=863 PEPMASS=499.26999 CHARGE=1 COLLISION_ENERGY=0.0 59.049 21.972 67.054001 2.826 69.07 1.562 85.064003 22.284 91.054001 4.598 105.07 4.983 151.074997 8.507 165.089996 26.509001 173.496002 14.488 175.074997 11.165 179.070007 12.844 217.121994 29.829 233.117004 26.052999 235.132004 56.457001 263.127014 30.049999 268.109009 33.820999 282.125 37.471001 298.119995 28.391001 299.127014 33.368 313.143005 25.757999 365.174011 24.712999 367.190002 24.549 379.190002 21.23 383.184998 31.038 397.200012 57.380001 433.237 21.07 451.247009 261.911987 469.257996 119.418999 END IONS BEGIN IONS SCANS=864 PEPMASS=499.26999 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 2.138 91.054001 2.893 97.065002 7.219 99.043999 3.479 121.064003 3.543 135.080002 15.779 151.074997 28.252001 165.091003 78.772003 191.106003 39.837002 226.098007 25.424 241.121994 52.546001 254.093002 35.069 269.117004 38.938 299.127014 39.073002 301.143005 379.097992 313.143005 21.268 365.174011 3.019 367.190002 147.662994 379.188995 2.851 385.201996 2.146 397.200012 4.432 433.235992 18.556 END IONS BEGIN IONS SCANS=865 PEPMASS=501.20999 CHARGE=1 COLLISION_ENERGY=0.0 59.783001 42.518002 95.533997 37.834 102.338997 29.714001 113.601997 31.156 134.891006 39.227001 173.498001 542.963989 181.085007 88.713997 194.296005 37.775002 203.067993 33.602001 221.080994 633.677002 274.343994 33.327999 277.436005 27.771999 285.766998 39.805 292.544006 28.127001 303.118988 147.692001 END IONS BEGIN IONS SCANS=866 PEPMASS=501.285 CHARGE=1 COLLISION_ENERGY=0.0 59.049 16.120001 65.924004 11.041 69.07 4.39 75.805 11.593 97.064003 4.05 115.461998 11.452 165.091003 2.781 173.496002 348.885986 179.070007 13.281 225.147995 14.393 230.686005 14.528 253.121994 39.969002 267.101013 99.217003 281.117004 43.495998 282.125 260.583008 283.096008 103.392998 298.119995 201.561005 313.143005 262.144012 379.190002 71.461998 384.192993 61.986 397.200012 92.983002 399.216003 60.285999 415.210999 165.425995 463.684998 14.91 END IONS BEGIN IONS SCANS=867 PEPMASS=503.22601 CHARGE=1 COLLISION_ENERGY=0.0 61.854 31.42 84.700996 34.504002 148.731995 240.528 169.979996 36.018002 173.5 152.488998 207.860992 28.461 221.078003 148.106995 230.871994 28.381001 256.272003 28.367001 305.136993 36.645 323.145996 151.035004 329.101013 26.09 349.81601 29.184 351.011993 28.771999 END IONS BEGIN IONS SCANS=868 PEPMASS=504.36899 CHARGE=1 COLLISION_ENERGY=0.0 69.069 628.609985 81.07 41.278999 83.084999 157.671997 95.084999 82.007004 97.100998 60.174999 125.132004 74.995003 148.731003 101.936996 173.498001 323.881012 191.106003 67.529999 193.145004 177.688004 231.145996 102.441002 245.153 31.356001 249.147995 24.653999 297.649994 7.601 310.437012 6.274 315.230988 1698.428955 333.242004 126.892998 439.031006 5.056 441.296997 18.841999 END IONS BEGIN IONS SCANS=869 PEPMASS=505.255 CHARGE=1 COLLISION_ENERGY=0.0 64.804001 6.788 69.07 2.558 83.406998 6.385 96.496002 5.329 114.736 5.911 133.804001 5.417 152.106003 29.26 173.498001 157.975998 194.080994 78.980003 206.080994 54.798 217.072998 11.524 232.095993 502.535004 262.143005 87.290001 300.158997 395.520996 328.153992 21.795 330.205994 142.106003 346.164001 420.470001 358.200989 37.415001 368.559998 9.26 END IONS BEGIN IONS SCANS=870 PEPMASS=505.28 CHARGE=1 COLLISION_ENERGY=0.0 59.049 8.077 59.820999 2.92 66.910004 3.436 85.064003 4.214 105.786003 3.428 151.074997 8.535 165.089996 6.991 173.498001 48.363998 175.074997 10.631 179.070007 25.403999 233.115997 56.820999 268.108002 56.966 282.123993 31.617001 284.102997 47.022999 298.118988 43.522999 299.127014 74.859001 365.174011 26.115 367.190002 24.055 383.184998 30.466 385.200012 19.059 397.200012 25.878 433.235992 28.235001 451.247009 221.667007 469.257996 188.477005 END IONS BEGIN IONS SCANS=871 PEPMASS=507.065 CHARGE=1 COLLISION_ENERGY=0.0 59.147999 10.916 71.049004 17.485001 71.772003 11.61 81.069 13.978 93.07 12.981 95.084999 13.409 151.992004 17.948 170.001999 21.183001 173.496002 158.218002 185.979004 21.684 203.990005 35.895 209.996994 33.210999 235.975998 22.059999 237.992004 66.846001 256.002014 17.554001 264.979004 18.67 282.989014 15.719 321.959015 16.136999 336.010986 14.74 350.027008 20.747 363.053009 16.101999 378.022003 144.832001 396.032013 37.589001 420.03299 33.210999 438.042999 19.427999 447.096008 21.569 463.075012 166.278 END IONS BEGIN IONS SCANS=872 PEPMASS=507.21301 CHARGE=1 COLLISION_ENERGY=0.0 73.540001 8.177 85.837997 9.875 91.054001 9.634 95.084999 22.714001 128.048996 15.006 146.059006 32.948002 172.074997 101.509003 173.501007 89.596001 194.080002 177.522995 200.070007 35.02 220.095993 52.995998 246.074997 223.843002 252.766998 9.162 262.143005 52.953999 288.158997 18.332001 314.138 68.031998 368.828003 9.02 371.442993 11.801 377.988007 8.761 393.145996 13.59 433.212006 11.668 456.459991 9.587 END IONS BEGIN IONS SCANS=873 PEPMASS=507.366 CHARGE=1 COLLISION_ENERGY=0.0 60.791 63.974998 75.850998 44.596001 97.583 29.537001 100.303001 40.339001 101.033997 42.153999 118.316002 43.182999 173.496002 1373.31604 195.098999 50.370998 209.776001 44.199001 265.303986 79.297997 326.901001 58.342999 END IONS BEGIN IONS SCANS=874 PEPMASS=509.254 CHARGE=0 COLLISION_ENERGY=0.0 60.794998 17.292999 67.054001 24.546 69.07 196.179001 91.054001 36.652 93.07 60.799999 95.084999 100.041 121.064003 197.285995 123.080002 161.089005 173.496002 415.625 179.070007 3609.01001 189.126999 173.028 195.065002 417.720001 217.121994 770.744019 247.132004 631.625 260.832001 3.116 272.252014 3.711 306.972992 3.182 318.390015 3.128 327.653015 3.316 335.649994 3.18 354.932007 3.099 END IONS BEGIN IONS SCANS=875 PEPMASS=510.36401 CHARGE=1 COLLISION_ENERGY=0.0 71.084999 210.597 81.069 167.102997 83.084999 32.506001 85.056999 235.365997 95.084999 289.910004 109.100998 95.638 145.048996 54.988998 173.496994 76.261002 221.225998 19.914 229.585999 1.904 238.401001 3.164 239.235992 267.955994 257.247009 28.542999 313.27301 61.080002 322.402008 3.601 329.268005 26.937 331.283997 14.778 341.268005 11.178 382.390015 3.5 383.278992 269.411011 401.289001 1084.296021 405.69101 2.717 472.826996 0.691 END IONS BEGIN IONS SCANS=876 PEPMASS=511.17499 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 12.721 76.021004 170.522995 81.069 76.879997 95.084999 146.830994 118.031998 121.973999 123.080002 119.449997 146.026001 175.735001 167.033005 128.408005 193.048996 109.654999 195.028 61.084 221.057999 91.25 261.020996 14.426 273.110992 46.804001 291.122009 407.229004 323.093994 51.889 331.100006 54.868 343.825012 2.127 349.109985 16.877001 366.139008 2.224 402.21701 1.965 408.147003 62.014 436.141998 70.347 END IONS BEGIN IONS SCANS=877 PEPMASS=511.194 CHARGE=1 COLLISION_ENERGY=0.0 64.349998 29.211 79.977997 21.52 84.25 20.059 107.210999 22.047001 121.064003 84.603996 151.074997 28.870001 173.498001 640.781982 181.085007 232.406006 191.031006 33.868999 221.078003 111.456001 233.041 89.839996 287.125 68.537003 291.730011 19.65 296.359009 22.587999 313.104004 417.528992 329.098999 19.780001 END IONS BEGIN IONS SCANS=878 PEPMASS=511.233 CHARGE=1 COLLISION_ENERGY=0.0 73.064003 4.656 83.049004 15.262 85.064003 4.696 99.043999 9.92 101.058998 20.547001 151.074005 9.541 165.089996 12.851 173.498001 59.463001 179.070007 21.768999 253.121994 34.382999 269.117004 63.375999 282.125 40.578999 297.112 92.023003 311.127014 38.827999 312.13501 102.836998 313.143005 55.125999 351.158997 21.461 395.184998 21.384001 407.184998 18.152 411.187012 192.371002 412.187988 16.715 463.210999 27.049999 465.22699 97.612 481.221008 14.654 END IONS BEGIN IONS SCANS=879 PEPMASS=511.26999 CHARGE=1 COLLISION_ENERGY=0.0 69.07 87.919998 79.054001 70.449997 91.054001 154.080002 105.07 70.736 107.084999 88.302002 121.064003 147.470001 135.080002 816.263 165.089996 1717.083008 173.496994 562.018005 179.070999 1603.58606 181.085007 532.773987 231.136993 184.563004 233.153 1011.580017 249.147995 352.610992 299.127014 60.803001 311.127014 67.126999 313.143005 180.391998 339.101013 41.338001 341.138 113.466003 367.190002 80.448997 397.200989 45.192001 409.200989 73.494003 425.195007 37.787998 427.210999 32.743 463.247009 3.118 END IONS BEGIN IONS SCANS=880 PEPMASS=511.26901 CHARGE=1 COLLISION_ENERGY=0.0 59.049 43.155998 67.054001 8.555 69.07 4.572 85.064003 83.672997 135.080002 9.272 149.095993 13.105 163.110992 12.888 165.091003 20.774 179.070007 33.952 191.106003 18.938 233.153 91.887001 247.132004 31.049 249.147995 37.187 263.127014 175.292007 281.117004 34.995998 282.123993 28.638 296.140015 26.15 311.127014 20.457001 348.17099 18.975 379.190002 37.389 380.196991 20.128 397.200012 70.017998 411.216003 56.791 465.261993 78.638 483.27301 23.52 END IONS BEGIN IONS SCANS=881 PEPMASS=511.26901 CHARGE=1 COLLISION_ENERGY=0.0 61.464001 34.417999 67.473999 31.982 67.867996 34.527 87.824997 33.402 95.406998 36.358002 99.989998 31.794001 162.401993 36.834 173.498001 360.096985 193.085007 45.233002 212.776993 34.523998 217.675995 36.957001 225.695007 33.168999 293.136993 45.640999 328.233002 32.806999 339.122986 36.005001 379.190002 102.623001 416.505005 33.626999 END IONS BEGIN IONS SCANS=882 PEPMASS=511.379 CHARGE=1 COLLISION_ENERGY=0.0 62.431999 15.237 69.07 16.233999 74.959 14.904 81.07 15.29 127.470001 16.853001 151.074997 34.255001 165.089996 28.254 173.496002 273.778992 177.089996 19.972 189.089996 50.756001 203.106003 19.867001 259.169006 34.271999 273.18399 16.716 287.200012 17.993 295.17099 15.85 297.97699 14.404 369.69101 15.656 425.303986 33.587002 443.315002 291.638 455.31601 22.537001 END IONS BEGIN IONS SCANS=883 PEPMASS=512.33801 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 11.872 69.069 11.857 70.065002 18.927 81.069 14.133 95.084999 25.277 136.074997 50.188 165.089996 41.820999 173.496994 152.130005 179.070007 41.299999 180.072998 20.482 219.136993 17.263 258.221008 97.908997 260.237 15.996 276.230988 375.05899 288.231995 76.189003 310.778015 10.321 END IONS BEGIN IONS SCANS=884 PEPMASS=512.41602 CHARGE=1 COLLISION_ENERGY=0.0 64.415001 9.936 86.950996 16.181999 89.058998 480.467987 133.085007 315.820007 148.729996 12.047 165.089996 24.056999 166.093994 16.296 173.496994 236.257004 177.110992 68.051003 233.153 20.184 234.156998 38.578999 249.147995 12.107 250.151993 8.444 278.247986 33.277 327.200989 629.487976 347.734985 4.547 394.484985 9.664 402.113007 10.651 END IONS BEGIN IONS SCANS=885 PEPMASS=513.28302 CHARGE=1 COLLISION_ENERGY=0.0 66.584999 12.641 68.842003 13.13 70.222 14.386 83.012001 13.192 116.697998 15.632 123.872002 13.812 156.522995 13.865 173.496002 210.593002 187.574005 14.974 205.468002 14.221 256.373993 14.852 261.740997 13.311 317.135986 45.533001 329.171997 29.605 345.170013 24.114 387.213989 522.374023 389.536011 13.764 END IONS BEGIN IONS SCANS=886 PEPMASS=513.28497 CHARGE=1 COLLISION_ENERGY=0.0 59.049 15.694 85.064003 69.295998 91.054001 31.283001 121.064003 47.855 135.080002 117.753998 151.074997 254.238998 165.089996 278.583008 173.498001 162.264008 179.072998 367.688995 181.085007 136.128006 217.121994 123.186996 235.132004 143.173996 247.132004 44.792999 281.138 154.699005 295.131989 56.185001 313.143005 143.830002 325.143005 377.390991 341.304993 40.478001 367.190002 5.748 385.200989 5.119 409.200989 144.332993 415.210999 80.177002 427.210999 45.571999 445.221008 17.923 455.242004 5.446 477.263 4.474 END IONS BEGIN IONS SCANS=887 PEPMASS=513.39398 CHARGE=1 COLLISION_ENERGY=0.0 63.241001 29.263 99.349998 34.386002 151.074997 53.689999 173.498001 326.352997 177.089996 335.075989 189.091003 60.198002 191.106003 124.488998 319.190002 36.543999 END IONS BEGIN IONS SCANS=888 PEPMASS=515.26501 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 3.033 69.07 5.302 73.065002 11.894 83.049004 7.066 85.065002 28.832001 101.058998 77.364998 135.080002 12.335 151.074997 6.915 165.091003 56.787998 173.498993 7.813 195.115997 8.631 223.110992 22.601 240.113998 23.416 255.136993 53.681999 282.125 53.476002 283.131989 29.622999 298.119995 36.421001 313.143005 76.719002 315.158997 167.662003 380.161987 8.242 395.184998 79.731003 397.200012 84.805 413.195007 27.298 415.210999 23.940001 467.242004 2.761 479.242004 71.596001 END IONS BEGIN IONS SCANS=889 PEPMASS=515.31897 CHARGE=1 COLLISION_ENERGY=0.0 61.762001 53.748001 81.181999 43.104 115.036003 47.151001 128.828003 56.118 173.494995 574.315002 204.182999 44.858002 222.343994 45.939999 223.102997 43.223999 268.714996 48.844002 301.149994 42.695999 END IONS BEGIN IONS SCANS=890 PEPMASS=515.32001 CHARGE=1 COLLISION_ENERGY=0.0 61.074001 51.063999 64.338997 49.408001 72.446999 50.564999 94.203003 48.907001 147.235992 49.888 148.731003 460.006989 173.494003 229.692993 264.352997 60.466999 END IONS BEGIN IONS SCANS=891 PEPMASS=515.32001 CHARGE=1 COLLISION_ENERGY=0.0 62.804001 36.675999 63.654999 36.196999 66.517998 39.276001 72.207001 35.999001 111.498001 37.723 165.074005 41.355999 173.498001 546.380005 181.820007 37.257 193.617996 36.784 242.960007 40.312 284.325989 35.729 320.351013 40.372002 END IONS BEGIN IONS SCANS=892 PEPMASS=515.32001 CHARGE=1 COLLISION_ENERGY=0.0 68.174004 33.997002 74.137001 37.32 124.074997 66.547997 173.496994 429.205994 175.871994 30.157 180.927002 29.674999 191.192993 37.592999 278.247009 157.612 279.251007 177.891998 END IONS BEGIN IONS SCANS=893 PEPMASS=517.28003 CHARGE=1 COLLISION_ENERGY=0.0 59.049 26.514999 67.054001 2.052 85.064003 7.635 105.07 2.84 135.080002 4.035 151.074997 6.204 165.089996 21.601999 173.494003 6.047 179.070007 8.721 217.121994 20.754 267.101013 42.112999 281.117004 53.417999 282.125 89.817001 298.118988 69.473999 311.127014 38.063999 313.143005 62.212002 383.184998 24.382 384.192993 30.725 385.200989 21.219999 397.200012 35.297001 413.195007 46.16 415.210999 117.678001 451.247009 57.166 469.257996 129.371002 481.257996 37.564999 487.268005 38.932999 END IONS BEGIN IONS SCANS=894 PEPMASS=517.36798 CHARGE=1 COLLISION_ENERGY=0.0 61.009998 17.799 71.084999 24.783001 72.043999 39.783001 78.037003 28.621 95.084999 34.966999 131.063004 44.714001 132.046997 50.532001 148.731003 41.594002 149.074005 124.693001 173.496994 69.247002 239.237 34.171001 261.125 32.110001 265.540009 12.564 310.273987 92.342003 362.656006 12.479 387.303986 317.431 389.945007 11.255 418.496002 10.916 END IONS BEGIN IONS SCANS=895 PEPMASS=519.23798 CHARGE=1 COLLISION_ENERGY=0.0 69.07 18.649 69.255997 13.081 81.07 23.295 85.004997 14.394 95.084999 37.740002 97.073997 14.223 140.848999 15.446 173.496994 301.381989 174.065994 16.695999 175.074005 16.52 189.018005 21.642 203.070007 130.542007 207.494003 15.472 231.617996 13.942 238.406006 15.073 278.894989 12.87 311.091003 34.341 337.070007 65.535004 355.080994 60.743999 375.238007 14.662 451.174988 143.751999 END IONS BEGIN IONS SCANS=896 PEPMASS=519.23798 CHARGE=1 COLLISION_ENERGY=0.0 60.830002 1.525 69.07 23.107 78.170998 2.048 121.028 5.135 167.033005 71.323997 173.498993 9.483 186.067001 24.868 189.089996 9.618 195.028 31.929001 201.089996 305.515991 255.136993 49.634998 257.153015 251.298996 269.153015 42.708 283.131989 59.659 325.216003 15.813 334.083008 4.854 349.105988 7.621 351.194 10.028 405.169006 6.867 415.152008 3.761 433.162994 16.927 451.174011 40.866001 482.369995 1.878 END IONS BEGIN IONS SCANS=897 PEPMASS=519.25897 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 26.503 79.054001 60.379002 91.054001 30.426001 107.049004 69.283997 109.065002 136.179993 135.044006 64.505997 147.080002 172.203995 153.054001 133.130005 189.126999 65.094002 199.112 38.449001 217.121994 71.880997 235.132996 59.405998 245.117004 25.785 263.127991 39.862 415.174988 6.911 END IONS BEGIN IONS SCANS=898 PEPMASS=519.27197 CHARGE=1 COLLISION_ENERGY=0.0 73.888 28.396999 78.702003 20.881001 79.054001 24.138 91.054001 31.499001 107.084999 41.542 135.080002 441.48999 153.091003 73.952003 165.091003 1083.661987 173.496994 439.028992 187.072998 141.899994 217.046997 44.421001 240.660995 17.872 273.145996 152.296005 285.109009 72.343002 287.125 15.505 295.070007 19.764999 351.119995 3.892 381.131012 33.992001 382.138 27.973 449.195007 4.186 450.200989 115.250999 451.209015 42.257999 END IONS BEGIN IONS SCANS=899 PEPMASS=521.25403 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 152.042999 79.054001 56.293999 81.061996 362.778992 95.084999 516.297974 123.075996 255.871994 151.074997 158.789993 167.033005 36.202 173.498001 469.143005 177.078003 112.938004 193.048996 26.745001 203.070007 62.521999 267.101013 37.782001 285.112 184.298996 309.221985 154.029007 311.091003 59.914001 313.105988 199.382004 329.101013 80.579002 355.117004 153.218002 407.184998 77.248001 435.179993 185.746994 436.183014 33.417999 453.19101 836.258972 454.192993 199.115005 465.188995 20.736 END IONS BEGIN IONS SCANS=900 PEPMASS=521.28802 CHARGE=1 COLLISION_ENERGY=0.0 60.283001 12.596 75.678001 13.166 89.660004 12.512 123.128998 15.768 135.080002 16.061001 136.074997 72.238998 165.089996 113.415001 173.496994 272.471008 187.072006 378.183014 201.050995 159.526993 203.067001 172.968994 219.061996 172.227997 259.128998 16.252001 271.128998 116.221001 273.144989 47.250999 287.123993 81.183998 347.898987 9.111 383.145996 99.261002 384.153992 37.612 385.161011 50.041 407.179993 20.454 437.192993 39.23 END IONS BEGIN IONS SCANS=901 PEPMASS=522.16699 CHARGE=2 COLLISION_ENERGY=0.0 85.064003 6.218 88.841003 3.483 95.084999 5.588 95.316002 2.979 123.080002 5.789 151.074997 9.146 173.498001 44.592999 195.065002 50.466 207.063995 16.365999 217.121994 23.437 219.063995 38.668999 261.110992 85.878998 279.122009 85.397003 285.07901 30.763 303.089996 34.855999 347.079987 72.698997 365.096985 266.276001 365.598999 46.379002 374.102997 42.888 374.605011 10.707 425.095001 4.765 451.072998 65.752998 452.075989 4.512 469.083008 35.561001 625.195984 3.716 650.44397 3.117 END IONS BEGIN IONS SCANS=902 PEPMASS=522.30603 CHARGE=1 COLLISION_ENERGY=0.0 69.069 11.801 91.054001 98.959999 93.07 232.522995 95.049004 61.68 105.069 14.155 147.080002 306.677002 173.5 89.640999 189.126999 178.024994 199.110992 101.945 217.121994 252.884003 235.132004 237.565002 245.117004 72.633003 263.127014 222.283005 274.143005 7.031 311.199005 2.877 312.20401 3.349 322.382996 1.441 375.212006 2.124 383.18399 6.27 END IONS BEGIN IONS SCANS=903 PEPMASS=522.35797 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 38.532001 81.07 7.485 91.054001 44.626999 93.07 71.924004 95.084999 36.174 136.074997 74.091003 146.095993 73.612999 154.158997 103.628998 165.089996 95.007004 173.498993 92.919998 179.070007 125.600998 244.205002 89.667 246.220993 792.078003 258.221008 29.921 274.216003 60.443001 276.231995 125.885002 288.231995 33.101002 338.424988 4.912 338.705994 5.081 344.959015 4.458 355.119995 5.943 396.287994 39.285999 401.778992 4.751 420.669006 5.304 424.283997 19.222 426.299011 16.344999 END IONS BEGIN IONS SCANS=904 PEPMASS=523.27002 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 6.764 81.07 23.42 92.780998 6.916 95.084999 11.985 99.080002 8.076 107.084999 7.422 163.037994 72.244003 165.089996 295.040985 173.494003 80.204002 189.018005 70.933998 207.028 31.068001 257.117004 30.290001 285.112 10.716 287.127014 11.624 303.122986 254.197006 315.122009 13.007 367.28299 6.158 371.184998 28.931999 409.213013 7.003 END IONS BEGIN IONS SCANS=905 PEPMASS=523.28101 CHARGE=1 COLLISION_ENERGY=0.0 71.511002 3.452 74.594002 3.589 91.054001 94.419998 97.891998 3.509 105.069 23.687 148.731003 17.535999 151.074997 7.258 173.5 17.601999 177.054001 7.806 205.072006 7.476 219.136993 7.852 280.096985 5.244 281.104004 13.607 294.112 7.365 295.118988 8.143 296.127014 284.238007 330.207001 8.311 364.190002 389.557007 392.184998 79.288002 401.993988 3.399 408.317993 3.193 487.335999 3.468 END IONS BEGIN IONS SCANS=906 PEPMASS=523.30402 CHARGE=1 COLLISION_ENERGY=0.0 63.146 2.11 68.286003 10.938 70.030998 1.557 91.271004 1.619 105.872002 2.006 133.809006 1.617 135.080002 2.082 173.496002 52.667 176.876999 1.658 214.916 1.752 216.751999 2.141 234.279999 1.654 271.966003 1.862 273.144989 1874.521973 291.156006 13.196 314.171997 7.754 340.156006 1.771 347.083008 2.136 353.213989 2.691 443.837006 2.432 END IONS BEGIN IONS SCANS=907 PEPMASS=524.37299 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 28.382 81.07 20.933001 91.054001 31.18 95.084999 19.771 105.069 26.652 119.084999 27.237 173.496994 189.785995 194.080994 108.557999 206.080994 144.854996 258.112 27.257 262.143005 36.507 270.112 52.931999 271.118988 31.164 272.127014 26.917 274.143005 73.740997 397.321991 9.182 436.283997 9.546 438.299988 59.051998 494.363007 76.348999 END IONS BEGIN IONS SCANS=908 PEPMASS=525.23499 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 35.762001 81.07 32.342999 82.052002 10.047 95.084999 11.482 110.070999 127.402 148.731003 17.627001 162.102005 18.326 167.033005 260.657013 173.498001 40.701 195.028 96.466003 235.117996 342.417999 321.005005 6.769 END IONS BEGIN IONS SCANS=909 PEPMASS=525.35797 CHARGE=1 COLLISION_ENERGY=0.0 69.069 17.927999 79.054001 21.158001 93.07 19.871 97.064003 37.965 135.080002 60.733002 139.074997 50.237999 165.089996 193.350006 173.498993 123.603996 189.089996 36.939999 203.106003 30.124001 233.153 166.253998 261.18399 19.136999 271.167999 11.982 287.200012 28.777 311.200012 21.157 325.216003 9.199 327.233002 10.706 363.730011 8.453 384.028992 6.916 421.273987 14.28 439.283997 33.898998 457.295013 40.662998 463.115997 8.224 END IONS BEGIN IONS SCANS=910 PEPMASS=526.02301 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 13.958 81.069 50.797001 86.816002 14.886 90.065002 13.163 95.084999 24.280001 172.673004 17.827 173.494995 138.005997 235.975998 40.991001 247.975998 21.511 248.983002 22.563999 263.0 38.640999 263.971008 29.466 281.980988 61.244999 316.039001 26.482 344.033997 21.313999 368.837006 14.956 380.054993 176.209 390.022003 83.347 408.032013 72.324997 432.049011 42.729 450.059998 34.506001 462.006012 40.796001 END IONS BEGIN IONS SCANS=911 PEPMASS=526.125 CHARGE=1 COLLISION_ENERGY=0.0 61.903999 10.82 66.908997 8.753 89.058998 12.668 116.984001 17.437 131.0 33.744999 143.0 35.805 170.994995 35.089001 173.496002 300.618988 174.988998 45.854 189.005005 69.297997 225.041 31.641001 239.057007 21.820999 248.475006 9.039 250.072006 9.115 327.200012 31.582001 337.166992 278.076996 339.161987 17.051001 393.088013 10.455 433.746002 10.589 475.72699 10.54 END IONS BEGIN IONS SCANS=912 PEPMASS=526.43201 CHARGE=1 COLLISION_ENERGY=0.0 81.537003 6.133 84.332001 5.412 87.043999 17.783001 87.405998 5.404 89.058998 790.911987 133.085007 507.643005 173.498001 225.873993 177.110992 137.848007 179.070007 6.96 195.121994 2.337 221.136993 38.821999 239.147995 23.117001 262.894012 3.97 271.82901 3.563 283.174988 23.792 327.200989 1135.409058 329.567993 6.104 338.842987 5.746 351.316986 5.193 358.778015 3.646 396.260986 5.396 405.212006 2.749 419.411987 6.211 END IONS BEGIN IONS SCANS=913 PEPMASS=527.22803 CHARGE=1 COLLISION_ENERGY=0.0 69.07 10.298 73.064003 10.007 91.054001 14.731 99.043999 15.066 101.058998 59.860001 121.064003 17.32 135.080002 30.337 151.074997 25.664 165.089996 91.443001 173.496994 37.006001 179.070007 208.085007 193.085007 19.299999 205.121994 19.809 268.109009 29.004999 269.117004 32.801998 279.122009 76.442001 283.131989 27.764999 299.127014 36.937 301.143005 27.941 367.190002 25.207001 381.188995 34.917 395.18399 13.35 423.179993 34.727001 451.210999 26.615999 461.196014 10.936 479.205994 35.594002 481.259003 9.655 END IONS BEGIN IONS SCANS=914 PEPMASS=527.26398 CHARGE=1 COLLISION_ENERGY=0.0 65.525002 25.138 71.248001 25.833 91.054001 38.082001 101.058998 150.485992 135.080002 225.658005 165.089996 461.411987 173.498001 1084.364014 179.070007 623.330994 181.085007 193.513 195.063995 149.421005 233.153 83.035004 247.130005 98.408997 265.143005 111.378998 279.122009 65.987999 285.109009 75.681 311.127014 35.076 313.143005 63.779999 397.200012 7.323 413.195007 18.177 425.195007 10.878 425.480988 20.919001 467.242004 6.497 479.242004 4.521 END IONS BEGIN IONS SCANS=915 PEPMASS=529.28003 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 7.949 69.07 3.611 85.065002 15.75 105.07 4.793 121.064003 6.13 135.080002 6.256 165.091003 13.19 173.498993 13.736 179.070007 42.672001 189.089996 7.698 231.138 22.778 247.132004 34.037998 281.127991 81.273003 282.125 34.984001 295.132996 41.316002 324.13501 38.499001 325.143005 64.059998 379.190002 20.594 397.200989 19.794001 421.200989 17.799999 427.210999 364.937988 429.22699 24.497999 465.263 62.730999 483.273987 28.287001 493.257996 19.072001 501.283997 3.556 END IONS BEGIN IONS SCANS=916 PEPMASS=529.28003 CHARGE=1 COLLISION_ENERGY=0.0 69.07 54.570999 83.028999 13.734 101.058998 35.57 121.064003 54.014999 135.080002 156.731003 151.074997 113.011002 165.091003 387.971985 173.496994 129.990997 179.070999 553.424011 181.085007 217.483994 233.153 73.708 251.164001 43.903999 293.138 84.244003 299.127014 162.302002 301.143005 216.565994 311.127991 223.591003 313.143005 163.423996 315.158997 162.391006 367.190002 117.211998 381.205994 70.306999 395.184998 134.281998 397.200012 52.027 413.196014 189.024002 443.205994 69.799004 463.247009 94.460999 481.251007 38.497002 END IONS BEGIN IONS SCANS=917 PEPMASS=531.27502 CHARGE=1 COLLISION_ENERGY=0.0 69.032997 6.984 91.054001 80.889 105.07 7.576 117.069 27.709999 119.084999 1482.11499 133.063995 166.285004 172.188004 3.577 173.496994 117.555 181.085007 3.264 235.147003 11.311 243.100998 10.894 243.520996 2.154 261.110992 3.149 263.127014 19.351 307.117004 13.383 335.734985 2.013 340.165985 3.151 348.769012 3.422 394.69101 1.965 397.200989 13.489 411.178986 13.96 END IONS BEGIN IONS SCANS=918 PEPMASS=531.36603 CHARGE=1 COLLISION_ENERGY=0.0 71.262001 39.451 78.209999 41.139 88.505997 45.102001 96.509003 40.997002 148.733002 390.016998 173.494003 237.024994 195.098999 79.875999 251.125 75.041 286.987 51.351002 END IONS BEGIN IONS SCANS=919 PEPMASS=533.25201 CHARGE=1 COLLISION_ENERGY=0.0 63.470001 21.013 63.952999 24.073 64.538002 8.346 68.898003 21.931999 91.003998 28.959999 106.537003 24.441999 134.072006 48.971001 164.082001 264.429993 173.498001 1777.074951 179.069 154.457001 201.050995 95.862 217.046005 1062.281006 219.061996 79.915001 269.113007 33.439999 285.109009 932.096008 287.125 1102.699951 307.790009 6.409 347.825012 6.307 354.183014 5.525 395.109985 268.605011 396.115997 137.434998 397.125 149.794006 419.14801 7.469 463.171997 185.022995 464.178986 293.730011 END IONS BEGIN IONS SCANS=920 PEPMASS=533.38202 CHARGE=1 COLLISION_ENERGY=0.0 64.210999 31.403 69.877998 32.055 80.616997 31.224001 89.212997 34.483002 120.5 31.24 128.335999 31.704 155.632996 32.379002 173.496994 514.437988 193.505997 31.367001 195.098999 66.542999 220.207001 32.083 259.445007 30.347 283.529999 30.096001 292.51001 32.779999 433.644989 37.859001 END IONS BEGIN IONS SCANS=921 PEPMASS=533.38202 CHARGE=1 COLLISION_ENERGY=0.0 63.676998 37.146 63.966 35.054001 64.324997 39.896 67.742996 37.217999 75.475998 37.233002 125.496002 40.207001 140.794006 42.314999 141.949997 41.280998 173.496994 652.276001 218.690002 37.373001 END IONS BEGIN IONS SCANS=922 PEPMASS=534.36499 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 164.617004 81.069 250.759003 93.069 68.003998 95.084999 196.022995 109.100998 106.521004 161.132004 47.145 173.498001 237.664993 175.147995 17.93 245.225998 177.973999 263.235992 308.606995 263.821991 7.16 265.252014 2.913 295.756012 6.802 337.27301 127.745003 355.283997 35.307999 362.643005 6.93 371.256989 33.125999 389.268005 41.646999 407.278015 60.298 425.289001 36.240002 441.384003 3.673 END IONS BEGIN IONS SCANS=923 PEPMASS=535.23297 CHARGE=1 COLLISION_ENERGY=0.0 64.987999 4.422 66.317001 5.012 67.054001 5.748 79.176003 4.831 96.167 4.567 167.033005 161.130005 173.498001 75.890999 195.028 104.126999 201.089996 211.285995 257.153015 119.581001 267.136993 39.483002 279.085999 26.115 323.200012 169.304993 374.255005 5.29 433.164001 6.942 END IONS BEGIN IONS SCANS=924 PEPMASS=535.26703 CHARGE=1 COLLISION_ENERGY=0.0 62.550999 28.569 64.656998 29.618999 69.085999 18.341999 106.085999 32.057999 107.086998 43.921001 121.064003 65.375 135.080002 353.946014 165.089996 847.208984 173.496002 947.950989 181.085007 372.191986 217.046005 568.906982 219.061996 583.388977 221.078003 334.174988 285.109009 492.917999 287.125 1138.360962 289.140015 3507.739014 301.104004 112.237 367.11499 39.317001 382.139008 36.490002 397.125 394.039001 398.132996 457.062988 399.140991 49.634998 421.161011 97.693001 465.187988 90.386002 466.195007 1092.500977 467.203003 186.479996 477.359009 2.831 END IONS BEGIN IONS SCANS=925 PEPMASS=535.26703 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 21.302999 71.306 25.379999 88.074997 54.875 88.431999 23.870001 106.085999 289.09201 107.088997 35.066002 145.932007 22.996 171.005005 21.503 173.5 235.589005 184.863007 21.136999 235.990005 21.535 250.419006 22.459 287.127014 26.912001 289.151001 150.479996 449.260986 27.802999 END IONS BEGIN IONS SCANS=926 PEPMASS=535.29102 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 2.373 69.07 1.278 85.064003 4.364 151.074997 7.518 165.089996 8.024 173.498001 9.29 175.074997 11.098 179.070007 27.118 219.136993 17.054001 233.115997 46.824001 268.109009 44.27 282.123993 37.382 284.104004 33.903999 298.118988 32.219002 299.127014 61.356998 365.174011 24.773001 367.190002 23.483999 383.184998 30.417 385.200012 18.778 397.200012 27.518 433.235992 20.872 451.247009 220.434006 469.256989 193.901993 487.268005 64.833 499.268005 8.247 END IONS BEGIN IONS SCANS=927 PEPMASS=536.23297 CHARGE=2 COLLISION_ENERGY=0.0 91.107002 2.513 135.117004 3.617 147.044006 5.089 153.128006 6.755 173.496002 58.595001 195.065994 52.186001 207.033997 23.242001 225.044998 29.969 251.024994 9.435 269.035004 32.928001 287.04599 21.497999 312.085999 16.246 326.10199 7.958 327.109009 8.426 359.135986 12.691 385.115997 20.839001 400.110992 70.472 403.126007 19.444 429.105988 92.417 445.084015 69.074997 447.117004 89.380997 463.095001 59.191002 497.169006 17.754 513.146973 19.485001 579.174988 9.764 605.155029 26.851 606.156982 7.181 623.166016 45.051998 624.164978 6.724 673.21698 29.677999 674.218018 5.257 691.228027 38.294998 692.22998 8.66 741.281006 37.43 742.280029 8.248 759.291992 27.653 END IONS BEGIN IONS SCANS=928 PEPMASS=536.28601 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 69.792999 71.818001 8.076 79.054001 110.335999 91.054001 11.782 107.049004 140.720001 109.065002 348.018005 135.044006 173.522995 147.080002 277.255005 153.054001 382.329987 171.065002 109.829002 189.126999 225.957001 217.121994 253.106003 235.132004 222.785004 245.117004 95.262001 263.127014 304.355988 281.138 27.486 304.153992 28.392 332.148987 12.278 358.234009 6.818 365.252014 1.368 389.485992 6.992 397.162994 1.819 415.174011 49.085999 END IONS BEGIN IONS SCANS=929 PEPMASS=536.323 CHARGE=1 COLLISION_ENERGY=0.0 66.481003 3.411 70.065002 99.426003 88.074997 206.919006 106.085999 1594.051025 148.731003 10.646 173.498001 52.612 181.085007 10.247 212.378006 2.223 223.192001 1.981 229.380005 2.088 256.164001 1.953 278.787994 2.996 312.894012 2.458 391.290009 2.312 END IONS BEGIN IONS SCANS=930 PEPMASS=536.38 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 45.536999 69.07 47.303001 81.069 61.651001 83.084999 48.032001 95.084999 70.877998 121.100998 57.890999 135.115997 55.481998 173.496994 102.037003 223.617004 7.026 247.240997 51.132 265.252014 141.175003 283.261993 19.642 339.289001 114.007004 355.263 9.211 357.299988 93.290001 373.27301 14.418 391.285004 22.743 409.294006 38.546001 END IONS BEGIN IONS SCANS=931 PEPMASS=537.21301 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 5.421 79.054001 14.62 81.07 152.287003 95.084999 36.174999 99.080002 109.772003 165.091003 22.992001 167.033005 25.976 173.494003 25.542 179.070007 116.264 201.089996 83.500999 215.033005 26.723 243.028 78.275002 257.153015 65.929001 261.039001 6.945 291.122009 41.115002 337.105988 3.878 351.122986 4.976 357.132996 109.713997 379.117004 19.434999 381.096008 7.896 421.127014 5.237 439.138 2.815 451.174988 2.885 464.092987 2.214 469.184998 5.228 END IONS BEGIN IONS SCANS=932 PEPMASS=537.25098 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 17.237 69.028999 23.423 81.063004 66.263 95.084999 38.618999 139.074997 38.773998 173.492996 63.553001 201.052002 272.369995 203.067993 499.164001 219.061996 297.332001 221.078003 72.320999 261.110992 43.542999 287.125 133.134003 289.11499 344.300995 311.091003 88.403999 329.101013 45.839001 337.070007 109.93 355.080994 61.252998 399.140991 44.337002 400.14801 46.735001 401.156006 35.987 423.177002 15.839 451.174011 287.355011 465.574005 8.047 468.210999 52.443001 END IONS BEGIN IONS SCANS=933 PEPMASS=537.24902 CHARGE=1 COLLISION_ENERGY=0.0 69.07 15.685 79.054001 10.913 81.07 202.889008 95.084999 52.313999 99.080002 134.509003 167.033005 69.839996 173.498001 74.753998 179.070007 190.729996 201.089996 401.350006 243.028 63.330002 257.153015 339.652008 269.153015 24.608 275.164001 32.516998 291.122009 64.141998 325.216003 9.932 343.213989 8.232 351.122009 3.377 357.132996 145.348999 379.117004 25.899 381.096985 5.709 433.165009 2.825 439.139008 2.723 451.174988 11.653 END IONS BEGIN IONS SCANS=934 PEPMASS=537.24902 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 13.085 69.07 3.516 81.07 25.068001 111.043999 6.283 121.028 7.523 151.074997 125.811996 167.033005 338.566986 189.089996 34.195999 201.089996 376.269989 205.085007 94.675003 217.085007 87.126999 257.153015 337.037994 259.131989 90.156998 273.14801 74.189003 275.162994 166.154999 301.143005 32.465 321.112 11.555 333.110992 3.353 377.101013 4.246 387.160004 4.664 388.145996 4.796 415.153992 11.748 423.178986 17.655001 433.164001 45.334999 451.174011 47.685001 END IONS BEGIN IONS SCANS=935 PEPMASS=537.28302 CHARGE=1 COLLISION_ENERGY=0.0 60.368999 14.321 67.054001 21.878 69.113998 22.997 79.054001 15.315 81.07 40.514999 95.084999 81.390999 123.080002 41.418999 173.496994 530.025024 201.052002 378.143005 203.067993 971.426025 219.061996 763.916992 221.078003 164.757996 271.128998 57.188999 287.125 355.851013 289.140015 441.424011 311.091003 90.130997 337.070007 194.369995 355.080994 113.947998 399.140991 116.172997 400.148987 108.185997 401.156006 81.212997 451.178009 456.455994 468.210999 105.933998 469.200012 342.29599 487.263 8.394 END IONS BEGIN IONS SCANS=936 PEPMASS=538.25299 CHARGE=0 COLLISION_ENERGY=0.0 66.18 4.646 67.403999 5.036 81.063004 28.524 95.084999 37.959 117.181 5.159 123.080002 5.254 148.729996 71.442001 173.498001 81.219002 201.052002 98.688004 203.067993 300.356995 204.072006 172.210999 219.061996 217.188004 220.065994 107.677002 287.125 66.431 288.127991 76.496002 289.140015 48.507999 290.144012 64.660004 338.072998 75.165001 356.084015 46.5 400.145996 44.261002 401.153015 45.862999 402.160004 35.028 424.181 21.948999 452.178009 234.020996 469.216003 56.419998 END IONS BEGIN IONS SCANS=937 PEPMASS=538.396 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 37.049 71.084999 66.82 81.069 48.821999 85.028 36.584 95.084999 87.650002 109.100998 36.57 156.138 34.312 165.089996 18.67 173.496002 116.487999 249.257004 8.817 267.266998 66.098999 287.125 18.714001 307.838989 6.983 341.303986 22.073 357.298004 8.647 359.31601 10.67 373.009003 6.938 411.30899 75.334 429.321014 286.822998 END IONS BEGIN IONS SCANS=938 PEPMASS=539.203 CHARGE=1 COLLISION_ENERGY=0.0 81.07 23.834999 95.032997 63.574001 113.033997 62.835999 148.729004 36.331001 167.033005 253.334 173.498001 39.247002 195.028 39.292 213.065002 88.384003 216.052002 28.440001 231.076004 344.854004 319.319 5.964 370.304993 6.709 477.200012 7.2 END IONS BEGIN IONS SCANS=939 PEPMASS=539.22803 CHARGE=1 COLLISION_ENERGY=0.0 91.054001 10.13 93.07 12.298 95.084999 12.638 99.043999 30.483999 121.064003 31.128 123.080002 23.625999 151.074997 24.052 165.091003 12.565 179.070007 332.123993 203.106003 7.412 217.121994 11.531 263.127014 19.358999 277.105988 207.807007 283.131989 18.944 297.112 24.490999 312.13501 30.726999 313.143005 31.784 337.143005 11.443 341.138 12.747 393.169006 9.916 395.184998 13.48 409.164001 8.402 411.178986 21.658001 441.190002 13.19 465.225006 12.813 493.221008 14.899 507.199005 7.941 END IONS BEGIN IONS SCANS=940 PEPMASS=539.26501 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 28.232 79.054001 32.41 81.066002 203.479004 95.084999 129.166 99.080002 63.972 165.089996 426.373993 167.033005 211.462006 173.494995 133.460999 177.089996 93.538002 181.070007 77.25 195.028 53.049999 233.153 19.174999 262.143005 17.52 285.110992 167.270004 291.122009 21.544001 303.122009 48.102001 313.105988 107.296997 330.205994 40.307999 331.117004 73.849998 355.117004 19.382 407.184998 39.919998 427.209991 21.497999 435.178986 48.417999 453.190002 576.010986 END IONS BEGIN IONS SCANS=941 PEPMASS=539.32001 CHARGE=1 COLLISION_ENERGY=0.0 82.128998 42.533001 84.946999 39.271 89.348 38.584 96.259003 46.807999 148.731995 306.009003 164.324005 48.084 173.498001 262.649994 185.041 51.657001 201.604996 40.362 222.792007 42.463001 243.438004 38.111 258.067993 43.467999 END IONS BEGIN IONS SCANS=942 PEPMASS=539.32001 CHARGE=1 COLLISION_ENERGY=0.0 68.302002 41.887001 93.623001 32.096001 96.804001 36.854 100.058998 34.23 104.400002 32.819 151.917007 37.619999 173.496994 658.968018 202.272003 37.702999 237.188004 41.071999 289.140015 46.75 END IONS BEGIN IONS SCANS=943 PEPMASS=539.35101 CHARGE=1 COLLISION_ENERGY=0.0 61.161999 20.975 71.008003 10.48 81.069 15.271 84.124001 10.681 151.074997 229.888 152.078003 26.292 165.089996 31.636999 173.496002 500.740997 179.069 91.325996 181.085007 31.947001 219.136993 106.278999 220.141006 25.896 246.220993 16.694 255.138 17.646 295.221985 11.44 301.118988 41.957001 332.497986 10.255 347.725006 11.046 367.320007 13.934 387.31601 16.167 397.292999 32.137001 409.285004 295.917999 425.286987 104.150002 453.282013 92.447998 465.274994 40.372002 468.502014 17.128 471.292999 86.161003 491.328003 14.753 493.347992 25.450001 END IONS BEGIN IONS SCANS=944 PEPMASS=540.224 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 20.919001 91.054001 25.712999 105.069 13.92 107.084999 26.618999 135.080002 151.854996 153.089996 23.319 165.089996 539.346985 173.496002 46.915001 181.085007 14.974 206.080994 6.038 233.153 3.665 246.074997 9.694 250.070007 3.809 276.231995 103.153 308.075012 3.695 340.320007 3.325 340.664001 3.041 END IONS BEGIN IONS SCANS=945 PEPMASS=540.36902 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 8.649 93.07 11.94 109.065002 27.542 121.064003 51.081001 123.080002 28.433001 135.080002 43.511002 151.074997 158.177002 173.496994 145.557007 181.085007 648.04303 215.106003 21.035 219.136993 57.301998 246.220993 180.229996 274.216003 72.750999 276.230988 37.832001 278.247009 11.785 306.243011 30.145 327.200989 29.587 338.231995 30.482 341.25 6.742 384.643005 2.276 398.304993 12.538 426.299988 107.332001 444.311005 29.41 454.295013 124.440002 472.306 46.866001 END IONS BEGIN IONS SCANS=946 PEPMASS=540.44702 CHARGE=1 COLLISION_ENERGY=0.0 65.912003 11.472 89.058998 678.382996 133.085007 423.718994 148.731995 182.985001 173.494995 150.496994 177.112 74.844002 221.138 29.054001 226.358002 9.635 239.149002 11.449 283.174988 23.639999 293.205994 12.364 296.421997 12.573 320.417999 14.819 322.326996 11.402 327.200989 332.501007 340.539001 11.357 END IONS BEGIN IONS SCANS=947 PEPMASS=541.24103 CHARGE=1 COLLISION_ENERGY=0.0 74.891998 10.284 81.643997 11.214 90.046997 10.321 148.733002 28.125 154.998993 27.863001 169.014999 26.638 173.5 55.483002 181.014999 33.486 217.119003 176.490997 237.078003 19.266001 261.109009 169.089996 273.114014 12.601 291.123993 13.53 303.119995 111.984001 352.669006 10.626 361.333008 11.344 373.128998 11.193 403.213013 14.099 411.18399 24.110001 429.191986 54.757999 431.207001 38.077999 441.192993 53.824001 455.166992 22.811001 END IONS BEGIN IONS SCANS=948 PEPMASS=541.31403 CHARGE=0 COLLISION_ENERGY=0.0 61.82 23.291 90.117996 17.549999 90.346001 18.931 96.533997 18.848 148.731995 75.524002 151.074997 54.035 173.5 93.533997 181.085007 130.419006 182.089005 38.375999 215.106995 24.094 247.225006 22.851999 276.264008 17.686001 313.104004 225.865997 372.049011 17.556 382.265991 19.261999 426.299988 24.459999 427.303009 67.175003 455.299011 27.761 469.881012 20.570999 473.30899 17.398001 477.106995 44.811001 END IONS BEGIN IONS SCANS=949 PEPMASS=541.336 CHARGE=1 COLLISION_ENERGY=0.0 71.416 48.437 74.289001 48.337002 75.109001 44.723999 115.344002 48.459 147.567993 46.580002 148.731003 146.740997 173.498001 442.734985 178.723007 43.629002 202.690002 43.278999 261.358002 43.735001 330.247009 43.344002 END IONS BEGIN IONS SCANS=950 PEPMASS=542.242 CHARGE=1 COLLISION_ENERGY=0.0 75.058998 43.305 77.456001 20.764 90.764999 21.469999 148.733994 62.202 154.998993 100.740997 167.0 68.943001 169.014999 78.819 173.496002 145.347 179.070007 55.511002 209.046005 46.238998 225.041 34.573002 308.546997 25.374001 372.399994 24.055 431.13501 34.264999 441.194 59.344002 445.225006 37.796001 473.218994 75.567001 483.201996 65.686996 END IONS BEGIN IONS SCANS=951 PEPMASS=542.38501 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 71.235001 79.054001 107.834 81.07 53.070999 91.054001 105.227997 105.07 85.827003 119.084999 97.249001 173.494003 122.122002 179.070007 51.870998 192.065002 109.904999 194.080994 505.924988 206.080994 555.656006 262.143005 118.920998 270.112 201.054001 271.118988 145.214996 272.127014 97.473 274.143005 164.535995 275.147003 13.671 426.300995 14.464 436.283997 21.823 437.290009 21.718 438.299011 293.442993 439.304993 59.845001 494.362 238.440002 495.365997 44.034 506.362 584.58197 END IONS BEGIN IONS SCANS=952 PEPMASS=543.12903 CHARGE=1 COLLISION_ENERGY=0.0 61.011002 6.821 65.817001 4.731 83.245003 12.031 93.515999 4.628 108.813004 4.418 114.324997 4.692 173.179001 4.27 173.496002 226.464005 183.606003 4.629 190.061996 4.549 226.061996 39.372002 243.065002 34.787998 244.072006 210.283005 257.042999 50.617001 259.970001 4.589 272.066986 1296.675049 337.73999 4.645 338.695007 4.778 355.997009 4.736 359.937012 4.527 385.567993 4.566 420.334015 4.202 431.112 6.703 455.112 31.858 END IONS BEGIN IONS SCANS=953 PEPMASS=543.26001 CHARGE=1 COLLISION_ENERGY=0.0 73.065002 11.769 83.049004 8.222 85.065002 26.781 101.058998 91.824997 135.080002 26.089001 165.091003 83.264 179.070007 8.642 193.085007 13.934 223.110992 15.784 240.113998 19.107 255.136993 39.134998 265.143005 60.661999 282.125 42.731998 298.119995 28.615 313.143005 57.919998 315.158997 125.067001 341.138 19.129 395.184998 75.982002 397.200012 59.126999 413.195007 27.822001 415.210999 10.463 425.195007 32.804001 479.242004 42.748001 497.252991 25.287001 507.235992 1.407 END IONS BEGIN IONS SCANS=954 PEPMASS=543.35101 CHARGE=1 COLLISION_ENERGY=0.0 77.332001 34.602001 85.065002 41.671001 93.460999 33.305 148.733002 254.238998 173.496002 211.945999 179.069 52.816002 208.457993 30.495001 222.576004 32.764999 263.127014 94.707001 272.066986 213.451996 END IONS BEGIN IONS SCANS=955 PEPMASS=544.22198 CHARGE=2 COLLISION_ENERGY=0.0 110.337997 5.689 147.044006 7.116 166.714005 6.373 171.013 6.317 173.496994 72.419998 195.065994 28.802 225.044998 40.808998 243.054993 30.143 269.035004 34.493999 287.04599 102.594002 305.054993 8.787 320.075012 28.583 329.079987 29.547001 354.106995 8.466 363.110992 9.188 408.098999 39.158001 419.104004 36.929001 445.084015 38.191002 463.093994 218.682999 480.199005 40.501999 498.209991 16.174 503.213989 18.507999 639.142029 27.153999 689.192993 18.983 707.20697 30.562 757.26001 31.358999 END IONS BEGIN IONS SCANS=956 PEPMASS=544.36401 CHARGE=1 COLLISION_ENERGY=0.0 69.07 17.514999 79.054001 23.368 91.054001 16.884001 93.112999 3.287 107.084999 35.478001 135.080002 341.455994 153.089996 98.289001 165.091003 1851.598999 173.496994 122.417 181.085007 168.136002 223.110992 4.367 233.153 7.895 255.136993 37.097 268.108002 14.322 283.132996 21.319 309.497009 3.293 313.421997 0.977 315.158997 198.593994 383.222992 8.222 END IONS BEGIN IONS SCANS=957 PEPMASS=544.40002 CHARGE=1 COLLISION_ENERGY=0.0 69.07 34.186001 79.054001 26.129 81.07 19.75 93.07 21.667999 95.084999 9.809 151.074997 64.650002 173.501999 22.370001 179.061005 106.167 192.065002 143.992004 194.080994 423.552002 206.080994 85.893997 236.091003 795.47699 272.067993 7.219 273.071014 16.360001 302.042999 6.194 304.153992 5.344 362.911011 6.153 373.713989 3.074 376.18399 3.323 393.315002 5.177 399.631989 5.992 428.31601 41.643002 440.315002 100.074997 441.248993 5.802 455.321991 5.697 458.325012 8.342 END IONS BEGIN IONS SCANS=958 PEPMASS=545.14502 CHARGE=1 COLLISION_ENERGY=0.0 62.743 8.397 70.972 5.816 72.942001 5.924 77.200996 5.24 79.501999 6.318 137.570007 5.628 138.373993 5.756 162.031006 15.49 173.496994 317.136993 190.026001 55.912998 218.020004 162.901993 236.031006 82.167 244.072006 347.554993 259.05899 96.921997 272.066986 1421.100952 274.083008 278.748993 306.673004 5.775 330.17099 4.907 358.398987 4.555 401.065002 44.583 415.079987 3.362 443.075989 16.731001 457.13501 34.707001 475.136993 2.824 END IONS BEGIN IONS SCANS=959 PEPMASS=545.27502 CHARGE=1 COLLISION_ENERGY=0.0 64.722 9.422 83.012001 11.162 93.07 14.251 95.084999 11.364 121.064003 24.257 135.080002 46.055 148.729996 33.509998 151.074997 33.571999 165.089996 52.243 179.070007 159.472 181.085007 78.890999 249.147995 65.830002 263.127014 22.378 267.158997 109.699997 281.138 161.826996 311.127991 31.054001 313.143005 17.820999 327.122986 14.688 341.139008 10.751 364.019989 12.458 395.184998 20.938999 413.195007 22.440001 443.204987 13.445 END IONS BEGIN IONS SCANS=960 PEPMASS=547.15997 CHARGE=1 COLLISION_ENERGY=0.0 67.473999 10.002 69.421997 8.457 83.569 8.541 94.902 9.608 96.556 8.724 130.403 10.403 173.496994 113.374001 190.026001 36.297001 201.054001 31.608 218.020004 129.367996 219.028 40.466 259.05899 83.679001 274.083008 369.274994 311.204987 9.948 343.220001 9.972 345.867004 8.924 347.015015 10.335 358.839996 8.926 417.02301 13.534 424.365997 20.566999 429.059998 10.794 477.117004 12.105 491.096985 35.091 END IONS BEGIN IONS SCANS=961 PEPMASS=547.23102 CHARGE=1 COLLISION_ENERGY=0.0 61.618999 4.127 66.688004 12.8 70.984001 24.1 95.147003 23.066999 106.085999 125.279999 173.057007 177.970001 173.496002 739.328979 179.070007 45.699001 202.059006 128.223007 216.039001 21.857 217.050995 197.727005 274.082001 31.992001 283.092987 48.637001 285.100006 106.069 299.088989 562.310974 301.104004 381.535004 313.653992 11.216 339.747986 2.6 413.794006 2.632 436.755005 2.18 440.320007 4.363 477.151001 29.881001 478.160004 1232.479004 END IONS BEGIN IONS SCANS=962 PEPMASS=547.29102 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 5.632 83.012001 2.956 85.065002 18.523001 105.07 14.721 135.080002 30.341 137.095993 20.318001 165.091003 67.738998 173.5 18.976999 179.070007 139.617004 249.147995 18.99 253.121994 69.492996 281.127991 188.393997 282.125 102.028999 283.131989 22.941999 311.127991 75.884003 313.143005 72.244003 348.17099 24.320999 366.183014 57.971001 379.190002 109.955002 397.200989 115.438004 427.210999 153.835999 445.221985 33.841 465.263 394.109009 483.273987 173.445999 501.283997 53.611 END IONS BEGIN IONS SCANS=963 PEPMASS=547.32703 CHARGE=1 COLLISION_ENERGY=0.0 81.07 44.933998 93.07 40.598 95.084999 53.191002 107.084999 56.296001 119.084999 40.666 147.115997 37.695999 159.115997 27.559 201.162994 20.716 215.179001 23.157 231.136993 22.323999 267.209991 5.931 321.256989 10.961 337.252014 14.039 339.268005 13.672 349.252014 35.676998 367.263 101.793999 385.27301 411.457001 511.31601 0.559 520.723999 0.594 521.317017 0.538 END IONS BEGIN IONS SCANS=964 PEPMASS=549.24701 CHARGE=0 COLLISION_ENERGY=0.0 61.026001 139.404007 61.236 31.666 66.570999 80.013 67.406998 23.231001 113.413002 32.243 136.576996 24.773001 148.733994 195.102005 173.498993 833.567017 181.085007 46.645 217.046005 182.229004 220.070007 32.125999 220.929993 28.833 249.927994 33.639999 285.109009 31.77 303.118988 41.282001 350.088989 22.721001 353.02301 22.945 410.194 33.356998 428.266998 24.014999 END IONS BEGIN IONS SCANS=965 PEPMASS=551.24103 CHARGE=1 COLLISION_ENERGY=0.0 66.556 74.278999 68.282997 41.446999 104.551003 36.181999 115.831001 37.129002 122.116997 38.647999 141.218994 37.932999 173.498993 588.133972 214.102997 34.223999 247.300003 36.557999 288.053986 39.297001 END IONS BEGIN IONS SCANS=966 PEPMASS=551.24103 CHARGE=1 COLLISION_ENERGY=0.0 61.248001 32.061001 67.235001 34.033001 77.302002 31.438999 110.516998 31.822001 128.108994 37.882 137.453003 35.839001 173.498001 504.143005 174.979996 33.019001 188.610992 29.48 209.651993 33.833 244.272995 39.314999 254.507996 32.104 261.489014 32.319 290.333008 30.763 END IONS BEGIN IONS SCANS=967 PEPMASS=551.24103 CHARGE=1 COLLISION_ENERGY=0.0 61.209999 196.964005 73.208 41.280998 90.970001 42.790001 96.825996 38.422001 112.564003 37.957001 173.496994 264.821014 174.940994 47.402 187.985992 41.688 224.462997 43.365002 268.072998 45.761002 408.832001 40.477001 482.17099 63.641998 483.177002 54.729 531.799011 40.701 END IONS BEGIN IONS SCANS=968 PEPMASS=551.242 CHARGE=1 COLLISION_ENERGY=0.0 68.335999 21.334 69.996002 38.414001 71.827003 18.934999 74.749001 18.799 144.649002 19.871 147.621002 18.155001 158.078003 21.08 173.498001 705.731018 196.960007 18.362 222.559998 21.447001 236.091003 24.167 268.621002 19.452 303.412994 19.320999 322.588013 17.059999 END IONS BEGIN IONS SCANS=969 PEPMASS=551.242 CHARGE=1 COLLISION_ENERGY=0.0 70.737 33.512001 90.700996 33.687 100.822998 34.813 118.634003 34.109001 123.508003 35.382 138.246002 33.396 173.496002 654.422974 316.63501 34.539001 321.179993 39.207001 454.138 36.727001 END IONS BEGIN IONS SCANS=970 PEPMASS=551.26202 CHARGE=1 COLLISION_ENERGY=0.0 61.081001 9.726 61.25 1307.484009 61.481998 68.554001 70.082001 21.815001 81.044998 20.874001 121.064003 58.064999 151.074997 156.806 173.496994 3250.961914 181.085007 610.395996 217.046005 1051.82605 219.061996 803.578003 220.070999 565.65802 221.078003 581.562988 285.109009 1856.203979 287.125 702.807983 289.140015 2921.009033 301.104004 1334.875977 303.119995 1632.21106 305.13501 2055.029053 367.11499 14.111 397.125 356.21701 398.132996 341.167999 399.136993 83.938004 465.187988 76.065002 466.195007 225.770996 467.184998 180.548996 481.183014 65.675003 482.190002 1508.819946 483.197998 192.069 END IONS BEGIN IONS SCANS=971 PEPMASS=551.37097 CHARGE=1 COLLISION_ENERGY=0.0 68.831001 14.105 88.838997 13.306 109.064003 32.111 121.064003 37.678001 135.080002 42.271999 151.074997 133.449005 153.089996 101.107002 173.498001 659.606018 181.085007 849.125 187.582993 13.106 209.824997 8.811 216.322006 7.499 218.873001 11.25 372.920013 8.23 425.230988 20.233999 END IONS BEGIN IONS SCANS=972 PEPMASS=552.26001 CHARGE=1 COLLISION_ENERGY=0.0 61.361 25.000999 67.054001 5.073 81.07 56.355 95.084999 43.383999 123.055 50.901001 173.498993 81.484001 194.080994 602.221008 195.084 89.767998 206.080994 24.266001 232.095993 191.832001 262.143005 269.123993 263.147003 65.139 274.143005 38.985001 300.158997 31.903999 342.207001 117.827003 343.209991 36.673 360.216003 19.044001 361.220001 6.886 385.218994 3.596 439.527008 3.188 469.220001 4.508 473.661011 4.501 END IONS BEGIN IONS SCANS=973 PEPMASS=552.29498 CHARGE=0 COLLISION_ENERGY=0.0 61.362 26.365999 62.285999 5.676 69.07 12.166 81.07 7.266 148.733002 35.367001 151.074997 10.532 173.496994 32.974998 176.106995 10.098 217.046005 6.173 221.076996 12.395 289.140015 18.705999 290.144012 31.093 302.106995 30.311001 307.096008 21.393 311.127014 18.794001 339.122009 133.757996 380.14801 12.345 383.135986 30.08 398.158997 244.225998 466.221008 263.085999 483.194 19.371 484.199005 11.879 END IONS BEGIN IONS SCANS=974 PEPMASS=552.31702 CHARGE=1 COLLISION_ENERGY=0.0 64.994003 7.707 70.065002 86.390999 87.672997 1.694 88.074997 210.546997 106.085999 1542.108032 158.287994 6.051 165.089996 13.002 173.498001 59.848999 179.070007 3.272 181.085007 27.305 220.110992 10.845 238.106003 8.544 244.339005 4.788 275.470001 4.823 301.144012 2.444 328.122986 6.811 343.34201 2.167 END IONS BEGIN IONS SCANS=975 PEPMASS=553.20898 CHARGE=2 COLLISION_ENERGY=0.0 86.260002 8.698 102.708 9.482 104.299004 9.537 116.704002 9.644 120.102997 8.843 121.065002 9.73 173.496994 207.524994 195.057999 128.278 203.070007 26.469999 219.063995 35.979 270.050995 34.089001 289.141998 10.184 291.123993 21.016001 384.031006 11.048 417.065002 29.037001 418.069 24.572001 444.046997 17.834 461.056 104.611 462.05899 128.061005 463.058014 44.382999 513.111023 22.506001 530.122009 18.391001 535.234009 17.802999 637.106995 24.945999 638.106995 37.331001 END IONS BEGIN IONS SCANS=976 PEPMASS=553.24402 CHARGE=1 COLLISION_ENERGY=0.0 73.945 6.38 77.714996 6.358 79.824997 6.414 104.352997 13.551 123.042999 11.083 151.074997 30.311001 167.033005 94.369003 173.498993 116.658997 195.028 27.388 201.089996 193.929993 205.085007 27.681999 257.153015 177.197006 259.131989 26.077 273.147003 17.264999 275.162994 51.514 301.143005 16.454 317.694 6.104 335.127014 7.387 433.162994 18.025999 451.174011 17.264999 457.039001 6.699 469.184998 108.835999 470.893005 6.49 500.389008 6.561 END IONS BEGIN IONS SCANS=977 PEPMASS=553.24402 CHARGE=1 COLLISION_ENERGY=0.0 81.069 50.205002 97.100998 31.066999 99.080002 39.588001 123.059998 27.330999 167.033005 281.065002 173.496994 133.166 195.042999 319.002014 263.127991 23.139999 272.106995 8.055 273.112 14.214 291.122009 73.167 END IONS BEGIN IONS SCANS=978 PEPMASS=553.25702 CHARGE=1 COLLISION_ENERGY=0.0 61.472 177.352997 77.720001 32.025002 88.170998 25.971001 103.597 28.105 134.593994 26.181 153.283005 26.433001 173.496002 448.612 207.212997 27.156 255.742004 30.681999 290.803009 30.440001 354.123993 28.724001 419.182007 118.32 END IONS BEGIN IONS SCANS=979 PEPMASS=553.26501 CHARGE=1 COLLISION_ENERGY=0.0 83.049004 32.243 91.054001 35.362999 93.07 83.917 119.084999 41.308998 121.064003 44.290001 149.059006 158.490005 161.132004 55.153 165.089996 56.354 189.126999 92.620003 235.132004 237.352997 253.143005 52.165001 263.127014 27.521 281.138 25.913 419.169006 4.556 END IONS BEGIN IONS SCANS=980 PEPMASS=553.27802 CHARGE=1 COLLISION_ENERGY=0.0 61.473999 389.139008 81.069 88.029999 84.876999 6.912 95.084999 82.970001 99.080002 37.611 167.033005 286.856995 173.496994 997.059998 195.054993 319.381012 201.059006 690.166016 203.067001 649.380005 219.061996 844.835022 275.123993 101.116997 287.125 373.625 289.140015 97.656998 291.122009 106.564003 303.119995 124.533997 305.13501 169.416 384.153015 22.943001 399.140015 92.589996 400.14801 121.278999 401.156006 68.922997 423.177002 45.916 463.052002 8.475 467.203003 49.528 469.208008 133.281998 483.196014 7.39 484.205994 346.381012 485.213989 10.765 END IONS BEGIN IONS SCANS=981 PEPMASS=553.47302 CHARGE=1 COLLISION_ENERGY=0.0 61.473 23.365 70.065002 231.835007 136.074997 6.682 148.729004 38.674 169.847 5.883 173.496994 39.563 221.925003 5.522 223.082001 6.607 233.970001 5.752 276.230988 12.671 278.247009 506.166992 289.140015 18.290001 290.143005 12.002 291.145996 9.44 302.106995 13.266 361.352997 5.18 399.161987 11.69 401.268005 5.964 467.226013 13.423 469.174011 7.619 484.199005 20.403999 END IONS BEGIN IONS SCANS=982 PEPMASS=554.13202 CHARGE=0 COLLISION_ENERGY=0.0 69.069 86.697998 70.072998 4.619 91.054001 23.219 121.064003 22.809 153.990997 23.879999 166.998993 34.515999 195.063995 28.629999 197.009995 28.669001 201.089996 110.211998 226.011993 32.301998 257.153015 111.305 270.002014 79.521004 287.005005 14.707 319.046997 20.702 320.054993 29.132 337.058014 17.09 401.053009 5.903 417.046997 13.211 444.033997 29.504999 445.041992 56.443001 463.053009 173.511002 464.052002 11.438 513.111023 27.563999 END IONS BEGIN IONS SCANS=983 PEPMASS=554.28101 CHARGE=0 COLLISION_ENERGY=0.0 61.585999 81.370003 61.808998 24.955999 70.855003 24.695 96.183998 28.968 148.729996 179.537994 151.074997 37.082001 173.498001 162.916 179.069 64.746002 208.044006 25.231001 289.140015 93.892998 290.144012 108.300003 303.121002 58.139 304.122986 59.919998 323.09201 26.458 END IONS BEGIN IONS SCANS=984 PEPMASS=554.297 CHARGE=0 COLLISION_ENERGY=0.0 69.07 18.443001 97.064003 18.52 105.069 26.555 125.023003 21.931 131.085007 27.084 147.080002 36.540001 173.501007 65.554001 175.110992 42.511002 189.126999 83.213997 201.089996 66.241997 202.093994 42.932999 217.121994 87.778999 235.132004 103.018997 257.153015 36.435001 258.157013 38.244999 263.127014 166.671997 281.138 22.902 469.186005 12.51 470.187988 42.952999 483.237 39.958 END IONS BEGIN IONS SCANS=985 PEPMASS=554.34802 CHARGE=1 COLLISION_ENERGY=0.0 61.595001 13.565 67.054001 26.509001 70.065002 33.293999 95.084999 146.145996 124.074997 24.882999 136.074997 58.965 148.731995 48.273998 173.496002 72.684998 188.143005 19.239 230.190002 13.433 257.131989 12.311 258.221008 108.449997 260.235992 18.312 276.230988 311.075012 288.230988 69.622002 320.713013 11.344 401.54599 11.895 END IONS BEGIN IONS SCANS=986 PEPMASS=554.38501 CHARGE=1 COLLISION_ENERGY=0.0 69.07 11.021 70.065002 26.611 81.07 10.022 95.084999 13.492 112.074997 18.132999 146.095993 10.955 173.494995 108.160004 242.634995 5.414 248.237 9.14 258.221008 15.531 276.230988 761.901001 END IONS BEGIN IONS SCANS=987 PEPMASS=555.22498 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 8.95 79.054001 14.159 81.069 194.613007 95.084999 34.333 99.080002 141.854996 151.074997 28.700001 165.089996 36.219002 173.498993 76.989998 179.070007 17.493999 215.033005 33.828999 217.048996 20.176001 243.028 97.388 258.156006 10.844 285.112 10.701 337.106995 15.376 351.122986 10.289 357.132996 135.417007 379.117004 40.116001 381.096008 26.57 439.138 8.953 487.227997 4.415 500.992004 3.817 519.200989 28.795 END IONS BEGIN IONS SCANS=988 PEPMASS=555.25897 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 9.353 79.054001 12.475 81.07 147.266006 85.065002 11.226 95.084999 50.088001 99.080002 110.360001 139.074997 29.135 173.498001 18.610001 175.074997 13.986 181.048996 54.886002 217.121994 61.050999 219.138 20.591 235.132004 20.618 271.132996 13.967 277.106995 8.165 283.096008 6.896 285.112 27.246 301.105988 7.326 351.145996 15.043 369.169006 21.438999 379.153992 16.639 397.164001 178.895004 415.174988 14.881 421.164001 20.429001 439.174988 50.449001 457.184998 6.749 491.243011 7.114 493.257996 10.249 509.253998 6.626 519.237 17.867001 END IONS BEGIN IONS SCANS=989 PEPMASS=555.29303 CHARGE=1 COLLISION_ENERGY=0.0 61.698002 40.326 81.069 54.605 83.178001 18.683001 95.084999 21.818001 99.080002 28.464001 148.733994 125.441002 167.033005 97.950996 173.494003 86.873001 195.028 68.190002 204.074997 37.644001 219.061996 27.176001 286.625 17.561001 305.13501 52.853001 307.151001 42.505001 357.131989 18.622999 397.160004 34.084999 409.756989 18.784 427.171997 39.472 479.046997 19.612 486.221985 50.360001 487.230011 53.380001 490.860992 19.921 END IONS BEGIN IONS SCANS=990 PEPMASS=555.29303 CHARGE=1 COLLISION_ENERGY=0.0 70.862999 2.02 72.285004 9.706 81.069 5.031 83.084999 2.082 95.084999 2.233 135.046005 3.685 147.080002 8.612 148.082993 7.931 173.498993 37.523998 181.085007 8.442 217.121002 2.505 220.070007 31.775999 221.078003 19.805 237.059998 3.134 285.110992 2.93 289.140015 2791.781982 319.092987 2.954 330.166992 2.701 348.06601 2.213 383.134003 1.871 401.144989 6.133 451.196991 7.37 453.191986 5.998 467.19101 2.73 469.207001 6.399 487.21701 1.207 502.251007 0.873 519.26001 0.252 END IONS BEGIN IONS SCANS=991 PEPMASS=556.328 CHARGE=1 COLLISION_ENERGY=0.0 69.069 7.4 83.013 7.523 109.064003 24.396999 121.064003 35.409 123.080002 21.673 135.080002 35.855 151.074997 61.41 153.091003 48.470001 181.085007 704.012024 221.425995 3.496 222.113007 8.346 245.949005 3.249 305.257996 3.88 308.860992 3.567 311.588013 3.43 333.44101 3.427 379.868988 3.328 END IONS BEGIN IONS SCANS=992 PEPMASS=556.36401 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 39.500999 70.065002 80.011002 81.069 44.902 97.100998 48.097 124.074997 64.764 136.074997 154.561005 160.110992 14.708 173.498001 180.294998 188.143005 12.896 230.188995 10.626 248.235992 44.757999 258.221008 295.766998 260.235992 35.202 276.230988 730.913025 288.230988 149.078003 312.231995 26.688 329.617004 4.315 356.218994 6.521 378.242004 18.878 396.252991 23.705999 END IONS BEGIN IONS SCANS=993 PEPMASS=556.44202 CHARGE=1 COLLISION_ENERGY=0.0 65.778 6.717 87.043999 13.724 89.058998 262.811005 90.734001 8.288 133.085007 162.998993 148.731995 44.847 173.494003 38.341999 177.110992 50.77 221.136993 14.711 223.873001 9.591 257.980988 9.252 261.608002 7.655 278.247009 9.157 283.174011 16.808001 323.377991 8.14 327.201996 17.639 332.123993 8.188 356.769012 6.847 369.251007 7.964 371.22699 288.174011 417.266998 7.376 END IONS BEGIN IONS SCANS=994 PEPMASS=557.34601 CHARGE=1 COLLISION_ENERGY=0.0 61.925999 143.115005 65.873001 35.694 76.024002 38.298 78.684998 37.719002 116.815002 37.43 140.406998 38.780998 141.556 38.553001 143.501999 37.071999 173.496002 480.040985 280.5 36.627998 357.832001 36.577 377.265991 40.092999 END IONS BEGIN IONS SCANS=995 PEPMASS=558.34302 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 33.469002 69.07 543.416992 85.065002 69.776001 95.084999 90.556 121.064003 181.138 123.080002 163.516998 165.091003 93.492996 173.496002 151.294006 179.070007 3937.228027 233.153 90.962997 247.132004 1270.202026 263.127014 101.723999 274.194 14.978 292.190002 2.012 335.255005 1.066 337.765991 1.116 356.141998 0.549 416.165985 0.349 419.015015 0.096 428.015991 0.479 428.739014 1.26 453.097992 0.269 END IONS BEGIN IONS SCANS=996 PEPMASS=558.37903 CHARGE=1 COLLISION_ENERGY=0.0 62.041 10.945 70.065002 7.581 81.069 10.338 97.100998 15.25 124.074997 63.312 125.096001 19.253 136.074997 17.92 148.731995 28.202999 173.494003 26.403999 250.216003 7.384 260.235992 18.007999 262.252014 33.487999 278.247009 577.405029 290.247009 91.274002 314.246002 9.152 347.769989 5.499 355.630005 6.929 380.257996 15.505 398.268005 11.035 508.700012 5.88 515.208984 5.732 517.708984 6.626 END IONS BEGIN IONS SCANS=997 PEPMASS=559.23102 CHARGE=1 COLLISION_ENERGY=0.0 62.136002 16.285999 64.934998 6.693 72.803001 5.577 88.535004 6.315 105.615997 6.247 119.030998 6.628 134.75 6.057 148.733994 11.182 173.496002 305.428009 176.598999 4.635 180.242996 4.572 218.589005 4.557 230.705002 6.284 237.925995 4.801 282.475006 7.434 288.709991 6.373 304.006012 1.392 313.104004 2522.575928 331.11499 5.133 355.221985 1.447 393.050995 1.316 405.963989 9.167 442.571991 1.754 464.588989 5.077 470.946991 5.299 END IONS BEGIN IONS SCANS=998 PEPMASS=559.25403 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 18.216999 79.054001 35.081001 81.069 41.660999 97.100998 58.140999 125.095001 67.961998 139.037994 38.423 173.494003 42.855 191.069 23.427 193.048996 34.536999 207.100998 80.32 231.100998 20.049 249.110992 38.294998 251.126999 10.95 273.110992 13.435 291.122009 5.838 331.190002 53.507999 349.200012 11.415 355.190002 4.637 373.199005 275.769012 391.210999 107.860001 436.824005 3.651 468.666992 3.275 523.231018 10.694 END IONS BEGIN IONS SCANS=999 PEPMASS=559.36102 CHARGE=1 COLLISION_ENERGY=0.0 61.044998 24.907 62.151001 99.494003 70.956001 25.341 110.787003 24.642 120.429001 24.525999 133.990997 24.695999 173.498001 605.02002 181.085007 25.559 214.154007 26.059 220.602005 25.497999 238.201004 22.292999 243.214005 23.823 376.235992 24.318001 END IONS BEGIN IONS SCANS=1000 PEPMASS=560.33502 CHARGE=1 COLLISION_ENERGY=0.0 62.257999 103.357002 64.662003 29.176001 88.959999 18.849001 101.975998 17.764 148.733002 74.636002 150.684006 19.207001 158.057007 22.794001 173.498001 605.776978 179.069 19.200001 181.085007 34.132999 225.216003 17.658001 231.087997 18.657 310.105011 26.945999 312.192993 62.214001 320.088989 245.011002 324.121002 29.664 338.100006 91.300003 342.203003 26.221001 366.130005 26.077 405.769989 17.176001 406.567993 21.971001 444.25 26.764 448.207001 98.695 458.230011 27.721001 462.259003 23.348 464.277008 74.462997 474.260986 76.489998 END IONS BEGIN IONS SCANS=1001 PEPMASS=560.35901 CHARGE=1 COLLISION_ENERGY=0.0 69.07 27.997 83.012001 30.610001 109.064003 105.075996 121.064003 140.910995 135.080002 171.332993 151.074997 267.213013 153.089996 174.057999 179.070007 109.427002 181.085007 2304.778076 233.153 69.519997 241.121994 22.677999 247.132004 28.997999 269.117004 24.23 299.127991 40.321999 301.143005 229.792999 313.144012 11.722 315.15799 5.763 367.188995 0.7 369.205994 54.910999 370.105988 0.873 399.216003 0.741 411.214996 0.68 435.252014 0.983 END IONS BEGIN IONS SCANS=1002 PEPMASS=560.35901 CHARGE=1 COLLISION_ENERGY=0.0 69.069 621.86499 74.023003 61.880001 81.07 162.514999 83.084999 217.246002 88.039001 230.684006 107.084999 83.792999 134.044006 514.395996 148.731995 76.376999 165.091003 467.091003 173.498993 402.153015 179.070007 35.639 181.085007 267.252991 247.132996 10.06 249.147995 24.632999 275.747986 7.004 301.141998 9.524 322.278015 9.508 333.123993 9.616 381.315002 106.348 383.294006 46.139 391.299011 82.697998 401.304993 122.345001 409.309998 149.548996 427.320007 147.832993 447.979004 8.568 461.221985 6.038 END IONS BEGIN IONS SCANS=1003 PEPMASS=560.39502 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 13.551 69.069 15.149 81.069 15.685 83.084999 11.005 95.084999 15.13 107.084999 14.133 151.074997 28.339001 173.498001 194.916 179.070007 41.931999 194.080002 149.604004 206.080002 67.456001 220.095993 55.555 236.091003 176.738007 262.143005 45.414001 288.158997 15.127 304.153992 75.723999 356.488007 9.008 456.311005 10.845 524.372986 34.771 532.856995 9.918 END IONS BEGIN IONS SCANS=1004 PEPMASS=561.24701 CHARGE=1 COLLISION_ENERGY=0.0 61.132 8.822 62.360001 111.042999 65.848999 20.733999 67.413002 13.95 89.237 25.76 100.014 27.624001 127.121002 7.094 148.731003 183.722 173.496994 298.86499 181.085007 15.557 190.059006 10.23 212.044006 8.382 265.671997 6.609 268.924988 7.418 281.114014 97.115997 325.104004 816.455994 326.112 16.226 354.203003 26.058001 379.11499 8.981 381.679993 20.964001 381.904999 22.922001 459.140991 15.391 461.157013 26.499001 474.165009 23.606001 475.171997 30.457001 492.173004 123.57 END IONS BEGIN IONS SCANS=1005 PEPMASS=562.29199 CHARGE=1 COLLISION_ENERGY=0.0 69.07 9.578 74.612999 5.359 143.072006 15.996 144.080002 33.233002 148.733002 18.959 173.5 31.851 194.080002 67.342003 206.080002 105.454002 219.138 6.952 262.143005 112.156998 274.143005 10.393 330.205994 274.539001 333.122009 12.774 334.130005 22.037001 335.138 58.625 358.200989 91.181999 403.200989 117.834999 END IONS BEGIN IONS SCANS=1006 PEPMASS=562.35101 CHARGE=1 COLLISION_ENERGY=0.0 62.481998 113.684998 63.737 24.309999 64.43 24.698 74.193001 11.53 87.755997 30.325001 143.953003 24.104 147.065002 25.139 156.584 26.877001 173.496994 606.578979 179.897995 25.976999 181.085007 133.636993 219.061996 18.306999 228.134995 23.51 286.790985 11.972 296.196991 145.007004 297.205994 28.496 312.191986 29.705 314.209015 445.980011 368.147003 165.100998 436.208008 15.553 437.777008 28.743 END IONS BEGIN IONS SCANS=1007 PEPMASS=562.41101 CHARGE=0 COLLISION_ENERGY=0.0 64.582001 23.693001 71.067001 14.412 97.064003 55.029999 105.538002 9.882 148.731003 72.099998 151.074997 119.136002 173.498001 328.333008 179.070007 83.607002 194.080994 655.577026 206.080002 222.533997 220.095993 142.106003 236.091003 559.736023 237.095001 46.001999 262.143005 30.605 292.197998 16.443001 304.153992 199.822998 305.157013 40.909 329.862 11.322 367.147003 15.083 440.315002 67.139999 441.319 13.799 441.881012 8.804 446.325989 8.143 458.325989 48.613998 508.378998 6.012 526.388 23.903 END IONS BEGIN IONS SCANS=1008 PEPMASS=563.26202 CHARGE=1 COLLISION_ENERGY=0.0 68.250999 4.544 75.512001 4.881 86.598999 4.111 110.596001 4.59 113.027 4.589 118.072998 4.762 166.304001 4.853 173.496994 61.852001 175.350006 5.22 181.617996 4.761 197.294998 4.848 273.144989 505.88501 282.505005 4.727 313.104004 358.312012 323.123993 5.559 420.084991 5.531 427.94101 5.437 442.110992 5.539 END IONS BEGIN IONS SCANS=1009 PEPMASS=563.26501 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 24.165001 79.054001 31.610001 81.069 144.735001 95.084999 32.263 99.080002 30.268 148.731003 61.922001 163.037994 5.193 165.089996 110.291 173.496994 129.666 227.069 32.978001 233.153 90.477997 245.117004 31.642 255.063995 15.733 287.127014 249.190002 313.105988 39.414001 315.122009 390.640991 331.118011 11.224 353.06601 14.646 371.184998 37.5 399.544006 11.68 431.151001 10.475 435.179993 10.625 475.136993 28.962 477.190002 69.001999 493.148987 22.516001 495.200989 237.244995 512.890991 12.348 END IONS BEGIN IONS SCANS=1010 PEPMASS=563.32202 CHARGE=1 COLLISION_ENERGY=0.0 81.069 82.537003 93.069 84.32 95.084999 114.977997 105.069 77.441002 107.084999 76.399002 119.084999 76.616997 159.115997 49.860001 173.498001 45.905998 213.162994 27.969999 325.214996 11.138 337.252014 17.563 347.235992 19.135 355.263 15.346 365.247009 98.598999 383.257996 202.192001 END IONS BEGIN IONS SCANS=1011 PEPMASS=563.33502 CHARGE=0 COLLISION_ENERGY=0.0 62.591999 27.665001 80.448997 9.557 91.782997 10.841 97.394997 10.315 103.026001 10.015 107.887001 11.221 165.634995 10.973 173.496994 747.825989 179.069 50.783001 181.085999 14.339 192.520004 10.09 234.690002 9.971 237.835999 8.047 238.565994 12.736 299.196991 179.660995 299.796997 9.661 301.213013 46.785 315.191986 311.167999 317.207001 372.458008 356.217987 22.267 357.076996 10.536 379.556 9.464 406.783997 11.094 429.96701 8.441 440.481995 8.915 463.024994 10.59 END IONS BEGIN IONS SCANS=1012 PEPMASS=563.34998 CHARGE=0 COLLISION_ENERGY=0.0 62.595001 35.921001 64.779999 33.611 81.07 42.422001 98.055 34.250999 148.733002 264.854004 173.494003 138.886993 208.755005 28.621 215.574005 33.459999 239.697998 30.224001 263.721008 29.219999 287.738007 32.150002 294.828003 32.153 311.752991 29.122999 355.928009 33.186001 371.524994 31.764999 372.859009 30.271999 433.285004 57.733002 479.158997 41.784 494.135986 40.363998 END IONS BEGIN IONS SCANS=1013 PEPMASS=564.35101 CHARGE=1 COLLISION_ENERGY=0.0 76.228996 9.691 83.059998 33.443001 93.043999 15.563 110.070999 447.002014 148.735001 73.191002 173.496002 58.465 198.220993 94.096001 207.087006 23.348 235.082001 30.245001 252.108002 47.444 258.096985 9.087 290.257996 15.618 303.118988 23.393999 321.130005 12.555 339.140991 11.726 341.885986 9.289 358.348999 9.729 427.290009 10.526 432.292999 12.491 536.354004 26.568001 546.338989 26.530001 END IONS BEGIN IONS SCANS=1014 PEPMASS=564.367 CHARGE=1 COLLISION_ENERGY=0.0 62.706001 209.923996 64.084 3.604 71.857002 3.647 75.575996 4.635 78.149002 4.541 78.543999 4.133 136.048996 5.034 141.091003 27.261 148.731995 24.792 165.089996 5.178 173.496994 149.389999 215.054993 48.955002 241.070007 74.579002 242.078003 284.667999 258.072998 339.916992 259.080994 243.218994 312.119995 103.157997 314.098999 36.965 315.192993 9.234 317.208008 11.093 328.11499 56.752998 329.122986 68.888 382.161987 13.659 396.178009 29.84 410.194 6.591 422.816986 5.254 466.255005 29.33 478.291992 28.362 480.272003 32.085999 494.286987 83.917 495.295013 39.217999 END IONS BEGIN IONS SCANS=1015 PEPMASS=564.39001 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 12.215 81.059998 51.126999 95.084999 82.462997 123.065002 111.879997 167.033005 110.712997 173.496994 41.629002 177.054001 27.921 193.048996 69.490997 195.028 73.477997 245.115997 14.843 273.110992 40.438999 291.121002 359.487 321.028992 4.316 END IONS BEGIN IONS SCANS=1016 PEPMASS=565.20502 CHARGE=1 COLLISION_ENERGY=0.0 62.799999 41.917999 69.334 11.22 121.064003 21.222 135.080002 32.558998 149.020004 33.216 151.074005 57.085999 153.089996 36.810001 173.498993 131.078995 181.085007 138.710999 202.059006 15.955 255.485001 10.161 259.019989 83.585999 299.052002 11.264 300.30899 10.51 317.062012 156.774994 326.52301 11.052 360.115997 16.389999 411.104004 24.849001 439.132996 97.917 489.584015 14.243 496.132996 22.261999 END IONS BEGIN IONS SCANS=1017 PEPMASS=565.24103 CHARGE=0 COLLISION_ENERGY=0.0 81.166 13.256 85.107002 11.136 108.053001 11.0 109.143997 10.666 120.210999 11.333 121.026001 202.268005 173.496994 749.026978 179.070007 224.498993 201.052002 280.888 203.067001 55.699001 219.061996 34.047001 221.076996 104.042 285.109009 66.438004 287.123993 22.33 299.088989 186.281998 301.104004 62.895 317.098999 157.270004 319.11499 621.968018 397.118988 7.347 398.131989 32.553001 409.526001 6.962 410.394989 6.769 461.373993 6.823 466.195007 17.290001 END IONS BEGIN IONS SCANS=1018 PEPMASS=565.242 CHARGE=1 COLLISION_ENERGY=0.0 63.028 73.697998 72.422997 20.944 79.077003 18.827999 84.122002 21.155001 118.412003 19.655001 173.496994 325.964996 179.069 20.924999 215.541 19.877001 230.852005 19.464001 234.677994 24.603001 247.597 21.827 280.898987 23.304001 303.119995 27.386999 305.13501 362.367004 END IONS BEGIN IONS SCANS=1019 PEPMASS=565.27802 CHARGE=0 COLLISION_ENERGY=0.0 62.807999 66.672997 78.903 18.181 89.301003 18.931 106.085999 81.853996 142.281998 17.945 173.498001 244.199997 181.085007 69.375 203.067001 39.702999 217.046005 142.087006 233.078003 27.754999 249.072998 46.971001 285.109009 54.415001 289.140991 23.539 317.135986 36.228001 351.733002 15.939 428.144012 35.721001 461.470001 18.139 476.480988 17.434999 479.201996 24.909 END IONS BEGIN IONS SCANS=1020 PEPMASS=565.30103 CHARGE=1 COLLISION_ENERGY=0.0 68.150002 18.055 83.867996 12.662 109.065002 15.436 121.064003 56.068001 135.080002 29.037001 151.074997 101.932999 153.089996 68.438004 173.498001 204.281998 181.085007 622.844971 203.959 13.537 211.408005 14.518 265.141998 69.537003 267.158997 8.356 279.122009 4.362 281.138 57.714001 283.153992 554.789001 325.143005 2.729 364.428986 19.377001 397.200989 5.735 409.200989 4.37 427.210999 20.364 451.247986 15.127 469.257996 16.539 487.269012 7.104 511.269012 7.065 END IONS BEGIN IONS SCANS=1021 PEPMASS=566.34802 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 30.313 70.065002 48.266998 81.069 92.209 95.084999 198.552002 123.064003 198.462997 136.074997 88.181 167.033005 111.453003 173.498001 96.882004 193.048996 135.960007 195.028 50.210999 258.221008 225.867996 273.110992 42.248001 276.230988 1390.577026 291.122009 201.270996 END IONS BEGIN IONS SCANS=1022 PEPMASS=566.56299 CHARGE=0 COLLISION_ENERGY=0.0 62.951 59.199001 72.081001 46.132 75.121002 11.945 109.100998 46.805 112.112 14.877 127.111 82.724998 148.733994 54.553001 170.153 21.879 173.496994 219.488998 184.169006 1221.855957 207.802994 8.573 217.046997 9.248 237.593994 7.65 239.347 8.638 253.054993 7.402 255.242004 7.441 310.98999 10.089 318.433014 11.741 322.042999 10.902 351.170013 10.921 366.372986 77.454002 389.095001 9.049 429.144989 7.11 440.457001 14.463 503.143005 10.864 END IONS BEGIN IONS SCANS=1023 PEPMASS=567.23602 CHARGE=0 COLLISION_ENERGY=0.0 80.999001 32.991001 95.711998 34.083 102.894997 36.583 103.483002 32.377998 119.398003 36.507 122.184998 35.251999 173.496002 638.33197 175.160995 40.242001 217.906006 35.533001 253.977005 37.419998 325.824005 40.679001 END IONS BEGIN IONS SCANS=1024 PEPMASS=567.23602 CHARGE=1 COLLISION_ENERGY=0.0 66.675003 38.820999 68.778999 47.049999 81.128998 44.285 85.143997 47.216 88.945 39.825001 104.872002 41.630001 150.886002 41.131001 164.067993 41.514 173.496002 580.35498 178.781006 36.576 323.404999 41.598 END IONS BEGIN IONS SCANS=1025 PEPMASS=567.23602 CHARGE=0 COLLISION_ENERGY=0.0 63.025002 28.277 67.595001 10.991 79.389999 11.743 85.127998 12.243 123.041 154.098007 149.511993 11.03 173.498993 208.658005 179.070007 46.751999 181.085007 14.865 201.052002 99.852997 229.912003 10.763 241.800995 10.948 289.140991 49.959 294.446991 10.741 301.104004 41.985001 319.11499 136.645996 321.131012 140.449005 END IONS BEGIN IONS SCANS=1026 PEPMASS=567.23602 CHARGE=1 COLLISION_ENERGY=0.0 63.025002 206.337997 65.061996 52.042999 66.688004 52.264 71.893997 57.146 103.537003 58.27 130.100998 49.106998 173.5 362.087006 192.453995 52.154999 375.737 62.450001 380.56601 48.139999 END IONS BEGIN IONS SCANS=1027 PEPMASS=567.23602 CHARGE=1 COLLISION_ENERGY=0.0 62.230999 31.544001 78.060997 35.277 82.985001 36.683998 148.731003 292.411987 173.496002 247.404007 209.501999 38.806999 226.074997 36.889999 245.214996 39.800999 276.891998 45.834999 292.436005 36.856998 296.252991 43.877998 319.602997 41.301998 321.131012 73.306999 END IONS BEGIN IONS SCANS=1028 PEPMASS=567.25702 CHARGE=1 COLLISION_ENERGY=0.0 62.179001 20.318001 63.028 912.075012 71.929001 45.323002 82.363998 19.823 97.023003 20.538 106.085999 232.274994 148.731995 877.297974 173.496994 3808.4021 181.085007 196.962997 203.067993 260.329987 217.046005 370.489014 219.061996 185.511002 220.070007 411.006012 285.109009 259.031006 287.125 159.266006 301.104004 2052.819092 303.119995 1098.891968 305.13501 3042.319092 321.131012 31.371 369.165985 23.072001 384.843994 3.606 397.125 28.416 398.131989 35.463001 407.647003 17.993 473.470001 3.907 481.182007 5.917 482.190002 452.378998 503.596985 2.314 END IONS BEGIN IONS SCANS=1029 PEPMASS=567.25702 CHARGE=1 COLLISION_ENERGY=0.0 62.623001 16.961 63.027 29.936001 95.518997 12.931 123.042 289.231995 148.731995 85.871002 173.498001 166.042999 179.070007 162.832001 201.052002 147.904999 203.067001 9.565 218.065002 12.554 219.061996 8.072 289.140015 61.296001 301.104004 57.557999 305.135986 6.231 319.11499 225.076004 321.130005 594.883972 348.86499 14.86 363.770996 18.492001 474.873993 4.99 481.182007 10.782 498.187012 10.798 END IONS BEGIN IONS SCANS=1030 PEPMASS=567.28101 CHARGE=1 COLLISION_ENERGY=0.0 83.049004 22.304001 91.054001 58.046001 93.07 139.134995 147.080002 27.121 149.059006 264.076996 161.132004 92.278 165.091003 105.445 189.126999 188.485992 217.121994 58.327 235.132004 656.229004 253.143005 154.744003 263.127014 55.250999 281.138 68.708 303.121002 3.818 305.13501 14.47 360.312012 2.568 397.125 3.428 400.325012 2.974 405.151001 1.329 433.18399 5.124 451.194 1.688 475.213013 1.465 478.442993 1.76 END IONS BEGIN IONS SCANS=1031 PEPMASS=567.36603 CHARGE=1 COLLISION_ENERGY=0.0 63.040001 126.386002 69.572998 16.34 85.064003 53.355999 148.731003 30.882999 151.074005 22.299999 153.089996 46.500999 173.496994 1501.276978 181.085007 791.732971 203.067001 41.306999 221.078003 40.037998 265.141998 65.061996 267.354004 34.66 289.140991 728.286011 317.209015 95.387001 321.131012 22.184999 352.156006 9.522 364.928986 14.682 365.403992 15.325 395.179993 8.568 414.010986 20.254999 438.764008 19.594999 END IONS BEGIN IONS SCANS=1032 PEPMASS=567.36603 CHARGE=1 COLLISION_ENERGY=0.0 66.139999 41.433998 91.372002 36.275002 102.213997 46.487 112.400002 41.129002 145.623001 43.789001 148.731995 53.021 156.537994 47.193001 173.498993 322.553009 217.121994 57.334 220.069 51.015999 221.076996 46.118999 223.843002 38.202 287.125 46.289001 307.30899 45.234001 423.806 46.368 END IONS BEGIN IONS SCANS=1033 PEPMASS=568.328 CHARGE=1 COLLISION_ENERGY=0.0 77.823997 5.575 79.054001 6.187 81.07 21.719 93.377998 5.662 95.084999 7.825 163.037994 89.939003 165.089996 197.207001 173.498993 31.597 181.048996 31.988001 189.018005 87.160004 207.028 32.514 257.115997 36.390999 285.112 13.867 303.122986 365.644989 308.631012 6.525 364.641998 5.335 371.18399 30.006001 373.21701 5.034 432.812988 5.601 END IONS BEGIN IONS SCANS=1034 PEPMASS=568.36401 CHARGE=1 COLLISION_ENERGY=0.0 64.515999 9.245 67.054001 6.643 81.061996 56.625999 95.084999 109.737999 123.068001 104.108002 124.074997 23.09 167.033005 63.923 173.496994 175.317001 189.054001 21.214001 193.048996 61.273998 205.048996 24.818001 263.126007 8.474 273.110992 21.725 278.247009 1137.541016 291.122009 121.718002 292.516998 6.024 328.299988 6.011 335.497009 3.291 400.863007 6.561 457.699005 4.477 472.81601 8.768 END IONS BEGIN IONS SCANS=1035 PEPMASS=568.54199 CHARGE=1 COLLISION_ENERGY=0.0 63.169998 73.563004 72.081001 40.169998 85.100998 97.920998 95.084999 8.561 112.112 10.014 113.096001 102.802002 170.154007 1143.444946 173.496994 292.743011 184.169006 77.852997 254.639999 7.423 299.794006 6.748 332.07901 6.393 334.789001 6.942 355.506989 8.389 382.367004 68.643997 403.963989 6.984 439.425995 9.96 494.747986 6.792 506.790985 9.782 526.95697 8.057 END IONS BEGIN IONS SCANS=1036 PEPMASS=569.27301 CHARGE=1 COLLISION_ENERGY=0.0 63.250999 412.123993 74.608002 9.881 81.07 11.883 99.080002 10.431 123.080002 16.473 135.080002 48.314999 173.496994 528.874023 181.085007 224.990005 203.067001 202.899002 204.074997 57.438 219.061996 52.585999 221.078003 116.906998 289.140015 552.125977 303.119995 97.077003 305.13501 77.136002 319.11499 685.257019 321.130005 374.239014 323.145996 480.487 397.126007 8.377 398.132996 23.091999 410.894989 10.67 411.140991 57.808998 418.123993 5.153 441.151001 51.669998 483.197998 21.551001 485.178986 7.297 487.635986 5.438 499.192993 19.080999 500.200989 450.415985 END IONS BEGIN IONS SCANS=1037 PEPMASS=569.34497 CHARGE=1 COLLISION_ENERGY=0.0 68.468002 21.657 71.045998 23.697001 73.758003 25.976 78.557999 22.482 137.585007 23.700001 145.755997 20.915001 173.496002 383.391998 182.113007 23.211 200.705002 19.143999 209.035995 21.962 280.428009 20.216 294.912994 20.594 313.105988 354.125 339.862 18.929001 END IONS BEGIN IONS SCANS=1038 PEPMASS=569.38098 CHARGE=1 COLLISION_ENERGY=0.0 86.875 38.941002 87.418999 38.602001 148.731995 127.643997 151.074997 75.788002 153.089996 100.192001 173.509995 53.027 181.085007 527.20697 351.029999 38.598999 END IONS BEGIN IONS SCANS=1039 PEPMASS=570.30701 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 5.204 69.07 116.322998 70.072998 7.121 89.058998 15.617 95.084999 26.871 121.064003 62.820999 123.080002 52.804001 173.496994 100.095001 179.070007 1034.529053 180.072998 143.572006 235.298996 2.33 247.132004 301.269012 248.136002 63.717999 276.231995 14.583 296.941986 2.401 307.785004 2.425 359.957001 2.801 371.22699 14.32 380.782013 3.894 453.363007 3.097 END IONS BEGIN IONS SCANS=1040 PEPMASS=570.45801 CHARGE=1 COLLISION_ENERGY=0.0 65.601997 5.341 75.144997 5.31 87.003998 12.44 89.057999 780.405029 91.143997 21.382999 133.085007 481.536987 148.729996 34.57 173.496002 362.13501 177.112 149.380005 179.070007 57.445999 221.136993 43.209 234.106003 8.594 275.606995 7.537 283.174011 22.540001 301.635986 8.518 319.069 5.591 327.200989 27.827999 339.963013 4.978 371.227997 877.773987 402.053986 5.882 422.01001 9.879 443.98999 9.85 444.669006 14.125 END IONS BEGIN IONS SCANS=1041 PEPMASS=571.28802 CHARGE=1 COLLISION_ENERGY=0.0 62.058998 19.195999 62.249001 18.806 63.449001 260.997009 64.773003 14.41 66.920998 14.378 85.102997 14.756 125.023003 103.938004 148.731995 527.416992 173.496002 859.432983 201.052002 190.570999 203.067001 821.848022 219.061996 755.424011 220.070007 283.778015 263.088013 80.719002 276.132996 154.115997 304.127991 48.492001 305.13501 178.451996 321.130005 161.050003 323.145996 395.890015 377.756989 13.371 413.153015 24.410999 414.279999 11.244 422.153015 21.959 443.165985 34.283001 485.213989 162.078995 487.192993 13.274 502.216003 169.235992 502.808014 16.549999 503.226013 33.671001 END IONS BEGIN IONS SCANS=1042 PEPMASS=571.28802 CHARGE=1 COLLISION_ENERGY=0.0 70.283997 26.693001 71.848999 27.000999 86.973 27.487 95.084999 40.237 148.735001 192.085999 173.494995 172.737 179.069 45.678001 203.052002 61.546001 219.061996 56.699001 256.406006 27.205999 263.127014 55.806 287.126007 40.118999 353.332001 26.836 357.054993 26.294001 362.658997 31.312 493.929993 29.040001 517.221008 46.159 535.231995 67.061996 END IONS BEGIN IONS SCANS=1043 PEPMASS=574.242 CHARGE=1 COLLISION_ENERGY=0.0 63.804001 64.848 66.389 17.360001 74.122002 17.875 81.704002 17.336 98.136002 16.981001 148.731995 56.558998 173.496002 191.404999 206.630005 21.556999 208.322006 21.145 216.061996 25.436001 240.061996 30.905001 269.114014 20.82 284.125 62.335999 296.123993 21.341999 300.737 18.999001 313.104004 242.251007 401.049011 19.948999 419.60199 20.082001 504.161011 39.061001 505.170013 45.529999 506.178986 28.222 END IONS BEGIN IONS SCANS=1044 PEPMASS=574.33801 CHARGE=1 COLLISION_ENERGY=0.0 69.069 347.592987 85.065002 679.721985 91.054001 61.832001 95.084999 101.281998 121.064003 340.320007 123.080002 298.072998 173.498001 725.864014 179.070007 4793.141113 181.085007 1696.573975 195.065002 496.182007 233.153 213.901001 247.132004 899.393005 249.147995 9.231 263.127014 3690.042969 308.519989 0.834 312.21701 0.768 368.373993 0.559 369.890015 0.512 390.332001 1.531 411.920013 0.436 435.937012 0.383 438.612 0.409 461.960999 0.361 467.761993 0.89 471.072998 0.42 488.901001 0.311 END IONS BEGIN IONS SCANS=1045 PEPMASS=574.41101 CHARGE=0 COLLISION_ENERGY=0.0 69.07 11.69 109.064003 16.344999 121.064003 19.319 123.080002 16.724001 151.074997 33.528 173.494003 46.683998 179.070007 119.732002 181.085007 352.813995 195.065002 131.485992 224.091003 63.759998 247.132004 19.893 263.127014 35.492001 264.268005 14.348 266.10199 31.049 458.32901 6.402 470.321991 6.695 488.334991 5.708 506.346985 38.167 519.669983 3.559 END IONS BEGIN IONS SCANS=1046 PEPMASS=574.44702 CHARGE=1 COLLISION_ENERGY=0.0 81.07 33.216 99.925003 20.341 100.491997 19.645 100.692001 24.077999 151.074997 51.168999 165.089996 68.356003 173.494995 354.688995 177.091003 49.641998 189.089996 59.639999 216.453003 23.297001 361.459991 26.163 394.889008 22.92 415.348999 28.202999 421.737 28.132 425.303986 54.916 443.315002 135.595001 END IONS BEGIN IONS SCANS=1047 PEPMASS=576.29498 CHARGE=1 COLLISION_ENERGY=0.0 64.031998 43.303001 75.442001 21.268 148.731003 108.067001 173.498993 120.57 181.085007 141.186996 182.087997 98.910004 203.067001 52.068001 229.070007 56.441002 242.076996 27.087 260.088989 29.641001 297.132996 66.994003 328.151001 21.805 375.773987 20.207001 438.151001 60.737 439.160004 33.849998 492.197998 24.511 495.988007 21.35 506.21701 28.079 508.230011 23.924999 END IONS BEGIN IONS SCANS=1048 PEPMASS=576.33197 CHARGE=1 COLLISION_ENERGY=0.0 69.032997 22.573999 83.049004 34.370998 91.054001 56.116001 107.084999 35.451 119.084999 1180.230957 133.063995 145.485001 135.080002 43.800999 173.496002 217.468002 193.218002 5.956 235.147003 5.516 235.854004 6.018 237.162994 6.19 243.100006 3.869 263.127014 87.867996 307.117004 24.051001 319.083008 6.032 366.846008 6.097 397.200989 54.648998 401.192993 3.085 411.179993 9.012 462.261993 3.479 530.322998 39.525002 END IONS BEGIN IONS SCANS=1049 PEPMASS=577.24103 CHARGE=1 COLLISION_ENERGY=0.0 64.137001 41.271999 69.07 19.554001 93.07 8.776 109.065002 11.049 121.064003 46.634998 123.080002 32.724998 173.494995 87.704002 179.070007 377.304993 181.085007 165.095001 182.089005 71.065002 233.041 34.449001 293.919006 3.411 313.102997 41.269001 315.95401 3.698 329.098999 7.791 331.11499 1006.023987 374.016998 3.931 383.816986 9.283 519.460022 4.557 END IONS BEGIN IONS SCANS=1050 PEPMASS=577.27802 CHARGE=1 COLLISION_ENERGY=0.0 69.069 12.07 79.054001 13.909 91.054001 17.681 107.084999 17.118 121.064003 19.823999 135.080002 170.181 165.089996 463.890015 173.496994 373.230011 179.070007 293.518005 181.085007 69.772003 193.048996 24.995001 233.153 323.279999 242.807999 10.071 247.132004 8.639 273.740997 4.519 285.109009 22.124001 329.138 4.684 331.151001 61.506001 389.085999 6.695 397.210999 16.014999 468.444 17.735001 END IONS BEGIN IONS SCANS=1051 PEPMASS=578.34601 CHARGE=1 COLLISION_ENERGY=0.0 64.260002 11.397 80.458 10.689 81.143997 10.352 90.032997 11.055 90.617996 10.334 134.003998 12.529 148.695007 12.082 156.740005 10.527 165.091003 13.559 173.496994 158.039001 219.725998 11.567 298.213013 17.775999 303.119995 653.482971 368.76001 10.536 397.023987 11.04 399.513 10.549 414.425995 12.079 427.841003 12.407 END IONS BEGIN IONS SCANS=1052 PEPMASS=579.21997 CHARGE=1 COLLISION_ENERGY=0.0 69.888 31.402 75.276001 4.032 76.235001 35.166 80.407997 40.495998 85.962997 39.452999 87.651001 42.742001 148.731995 435.244995 173.498993 304.916992 216.039001 1.072 217.046997 2.398 222.563995 0.935 234.108002 52.950001 301.104004 1005.330017 END IONS BEGIN IONS SCANS=1053 PEPMASS=579.25702 CHARGE=0 COLLISION_ENERGY=0.0 63.23 13.624 64.361 268.528015 121.064003 75.841003 123.080002 28.436001 151.074997 113.355003 153.089996 33.681999 173.496994 1174.006958 181.085007 675.73999 188.044006 269.690002 216.039001 63.395 219.061996 222.395004 269.114014 27.243 289.140015 78.514 313.104004 642.340027 314.110992 42.803001 329.098999 461.959991 330.105988 30.487 331.11499 315.95401 449.191986 39.945 451.171997 38.990002 492.628998 5.732 493.182007 36.835999 510.184998 17.222 511.192993 95.468002 END IONS BEGIN IONS SCANS=1054 PEPMASS=579.33002 CHARGE=1 COLLISION_ENERGY=0.0 62.219002 8.533 64.939003 9.269 67.054001 15.782 81.069 20.663 122.449997 5.507 158.128998 9.561 173.498001 340.675995 178.684998 6.14 185.559998 5.901 201.339996 6.293 233.041 395.669006 259.743011 6.268 301.105011 2025.432007 302.218994 6.172 319.11499 16.431 335.871002 2.875 342.148987 32.262001 430.522003 7.182 456.938995 6.853 494.174988 3.418 501.980988 3.303 END IONS BEGIN IONS SCANS=1055 PEPMASS=581.23798 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 104.175003 81.065002 506.191986 93.07 96.669998 95.084999 560.060974 105.07 72.842003 123.057999 745.922974 167.033005 968.744995 173.496994 725.392029 193.048996 373.294006 195.028 355.688995 205.048996 463.287994 245.132004 113.674004 273.110992 304.394989 281.108002 17.632999 285.109985 42.639999 291.122009 1049.828979 293.063995 33.159 353.174011 28.801001 357.132996 35.834 367.190002 137.919998 371.184998 92.778 377.174988 72.471001 395.18399 331.621002 413.196014 275.540009 441.153992 29.427 477.19101 2.229 495.197998 3.563 517.226013 1.523 525.038025 5.184 END IONS BEGIN IONS SCANS=1056 PEPMASS=581.27502 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 17.125 81.069 100.084999 93.069 17.377001 95.084999 93.575996 99.080002 51.106998 151.074997 27.702999 165.089996 21.749001 173.494003 56.387001 181.085007 43.529999 189.016998 15.785 219.136993 16.018 270.088013 15.622 285.112 57.398998 287.127014 30.393999 313.106995 34.125 315.122009 56.597 327.122009 39.286999 355.117004 75.072998 379.117004 39.848999 397.127991 13.484 451.210999 13.88 477.190002 47.509998 495.200989 53.993999 513.210022 12.339 545.254028 8.372 END IONS BEGIN IONS SCANS=1057 PEPMASS=581.34497 CHARGE=1 COLLISION_ENERGY=0.0 67.931 27.693001 69.069 13.549 72.893997 22.297001 93.07 29.219999 109.401001 11.414 121.064003 11.45 173.496994 936.416016 179.070007 441.790009 217.046997 11.629 221.076996 11.618 229.067001 10.989 247.132996 11.571 285.109009 104.223999 289.140991 344.54599 315.191986 21.826 317.208008 31.621 319.223999 38.186001 335.218994 715.088989 388.811005 7.492 401.880005 11.429 410.574005 12.88 END IONS BEGIN IONS SCANS=1058 PEPMASS=582.30701 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 8.733 81.069 14.029 95.084999 19.594999 97.863998 9.457 127.764999 8.482 156.104996 9.762 173.498993 62.821999 189.016998 10.293 203.070007 124.82 227.960999 9.478 264.52301 9.123 311.091003 35.192001 329.10199 22.743999 337.070007 66.487999 353.10199 16.704 355.080994 54.248001 446.100006 9.604 451.174988 149.186996 469.184998 109.264 505.653992 9.672 519.237 187.662003 537.247986 44.466 END IONS BEGIN IONS SCANS=1059 PEPMASS=582.34302 CHARGE=1 COLLISION_ENERGY=0.0 62.702999 105.490997 81.069 32.573002 91.054001 92.834999 95.084999 76.055 154.158005 111.592003 167.033005 149.306 173.498001 371.382996 174.126999 29.951 176.106995 19.723 195.028 75.446999 246.220993 14.724 274.214996 16.621 284.237 20.628 312.231995 145.410995 326.283997 192.423996 330.243011 19.836 354.278015 254.192001 372.289001 108.273003 394.67099 9.236 404.583008 8.583 494.325989 13.903 522.320007 10.206 524.81897 18.082001 END IONS BEGIN IONS SCANS=1060 PEPMASS=582.55798 CHARGE=1 COLLISION_ENERGY=0.0 64.727997 103.848 70.821999 4.948 72.081001 63.062 73.744003 10.409 84.080002 27.025999 109.100998 55.587002 127.111 153.899002 148.733002 118.652 170.153 64.335999 173.496994 285.924988 184.169006 1798.129028 200.164001 37.397999 228.798004 5.321 236.414993 10.329 255.240997 5.096 261.195007 5.095 262.011993 9.233 322.537994 5.883 347.910004 5.625 364.356995 6.269 369.595001 4.405 382.367004 131.587006 421.334991 12.108 439.425995 31.106001 456.451996 24.367001 473.591003 5.535 548.020996 6.004 END IONS BEGIN IONS SCANS=1061 PEPMASS=583.27502 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 22.833 79.054001 19.131001 87.080002 137.421005 91.054001 111.166 93.07 279.884003 107.084999 28.502001 163.110992 97.403 165.054001 418.200989 173.498993 136.981995 191.106003 64.795998 209.080002 129.824005 233.115997 48.967999 251.126999 270.403015 261.112 33.058998 279.122009 20.761999 317.098999 12.761 319.290985 9.393 341.131012 1.092 346.346985 9.589 380.936005 11.582 403.145996 4.204 417.153992 2.865 449.179993 5.69 461.463013 14.673 467.190002 3.817 487.230988 3.37 505.242004 4.977 END IONS BEGIN IONS SCANS=1062 PEPMASS=583.32703 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 24.025 81.069 72.165001 95.084999 88.456001 123.066002 91.281998 167.033005 89.526001 173.496002 59.594002 193.048996 74.862 195.028 27.542 205.048996 30.427 251.162994 12.826 273.110992 36.214001 275.200012 9.231 291.122009 139.395004 293.209991 168.048004 315.15799 14.217 333.169006 8.629 397.197998 5.829 415.285004 7.014 432.859009 5.739 504.563995 5.387 END IONS BEGIN IONS SCANS=1063 PEPMASS=583.36102 CHARGE=1 COLLISION_ENERGY=0.0 64.817001 36.938999 70.991997 12.424 109.064003 76.355003 121.064003 115.526001 135.080002 100.954002 151.074997 186.953003 173.496994 245.354004 179.069 168.307007 181.085007 1086.213989 223.113007 12.601 231.216995 13.234 247.132004 9.098 319.225006 13.834 321.23999 9.118 321.73999 6.44 335.218994 106.267998 337.234009 444.681 377.156006 9.787 407.424988 17.056 425.562988 14.027 440.075012 6.256 454.243988 14.032 457.218994 12.189 497.286011 10.907 514.289978 7.933 END IONS BEGIN IONS SCANS=1064 PEPMASS=583.41101 CHARGE=1 COLLISION_ENERGY=0.0 69.563004 4.104 70.065002 567.512024 82.072998 1.254 96.080002 1.711 99.067001 5.314 112.074997 1.212 170.662003 0.515 173.496994 35.651001 179.070007 2.434 205.072998 2.788 220.095993 22.750999 238.106995 61.803001 260.237 2.186 277.041992 1.589 278.247009 1211.514038 306.169006 72.740997 330.601013 0.615 371.644012 1.043 418.104004 1.071 418.822998 0.802 END IONS BEGIN IONS SCANS=1065 PEPMASS=584.323 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 27.091 79.054001 4.61 81.060997 71.995003 95.084999 84.023003 99.919998 7.701 123.080002 36.397999 151.074997 38.0 163.037994 58.771999 173.496002 208.317001 181.078995 68.095001 189.016998 39.682999 207.028 12.099 255.100006 7.925 267.100006 7.535 285.110992 45.006001 303.122009 107.700996 313.106995 52.252998 337.106995 28.798 339.085999 30.971001 355.117004 55.098999 407.184998 37.291 417.170013 3.09 435.178986 77.734001 453.190002 856.573975 489.22699 3.016 END IONS BEGIN IONS SCANS=1066 PEPMASS=584.35901 CHARGE=1 COLLISION_ENERGY=0.0 64.928001 31.385 81.013 88.274002 95.084999 131.416 123.080002 49.702999 148.729004 188.143005 173.494995 165.097 205.048996 42.984001 219.063995 59.056 226.386002 37.91 238.106995 41.384998 245.080002 69.083 343.154999 32.007 452.343994 31.452 473.464996 32.105 END IONS BEGIN IONS SCANS=1067 PEPMASS=584.474 CHARGE=1 COLLISION_ENERGY=0.0 68.288002 12.004 68.825996 12.379 73.332001 14.48 87.043999 22.306999 89.058998 263.686005 133.085007 150.764999 148.729996 91.890999 173.5 63.514999 177.112 48.116001 237.593994 14.646 296.830994 13.325 371.22699 292.885986 END IONS BEGIN IONS SCANS=1068 PEPMASS=585.26801 CHARGE=1 COLLISION_ENERGY=0.0 63.383999 23.773001 65.028999 708.674011 70.065002 185.113007 71.067001 44.787998 96.999001 19.353001 148.731003 271.903015 173.498001 1712.473999 179.069 160.781998 181.085007 227.923004 203.067001 110.811996 219.061005 17.989 220.070007 71.660004 280.260986 558.481995 303.119995 428.93399 305.13501 1994.912964 319.11499 1002.963989 321.130005 290.290009 323.145996 347.945007 387.177002 13.758 410.380005 3.276 499.192993 6.778 500.200012 123.764999 501.260986 11.073 END IONS BEGIN IONS SCANS=1069 PEPMASS=585.37701 CHARGE=1 COLLISION_ENERGY=0.0 65.041 125.290001 109.064003 86.150002 121.064003 97.333 135.080002 96.688004 151.074997 148.535995 173.496994 636.455994 181.085007 983.737976 203.067001 15.863 219.061996 13.298 221.078003 17.819 246.695007 5.473 275.088013 25.558001 305.13501 366.837006 319.22699 14.427 337.234009 118.037003 339.248993 14.185 377.602997 9.704 394.381012 9.264 409.371002 9.281 419.213989 5.102 499.302002 51.48 516.304993 15.478 END IONS BEGIN IONS SCANS=1070 PEPMASS=586.41101 CHARGE=1 COLLISION_ENERGY=0.0 69.07 53.958 73.977997 3.961 74.377998 4.052 102.75 4.359 121.064003 7.777 123.080002 12.053 149.059006 7.003 151.074997 9.935 173.496002 73.831001 177.089996 5.497 179.070007 603.642029 247.132004 206.147003 257.53299 3.96 END IONS BEGIN IONS SCANS=1071 PEPMASS=587.28302 CHARGE=1 COLLISION_ENERGY=0.0 72.209 7.942 76.283997 14.629 76.806999 7.006 85.887001 8.037 86.713997 7.013 96.554001 7.429 135.080002 7.488 154.362 7.136 173.496994 164.102005 177.009995 8.13 220.070007 58.518002 221.078003 17.229 236.065002 8.161 237.072998 8.102 257.114014 14.253 275.123993 12.356 287.123993 7.642 305.13501 3586.541016 383.259003 0.735 401.144012 1.61 419.154999 1.178 423.274994 0.666 446.191986 0.659 467.190002 0.623 485.201996 5.606 END IONS BEGIN IONS SCANS=1072 PEPMASS=587.284 CHARGE=1 COLLISION_ENERGY=0.0 65.252998 50.980999 78.850998 13.808 92.305 14.184 129.485001 14.33 139.257996 17.816 173.494003 174.490005 201.050995 41.566002 203.067001 40.681 204.074997 39.077999 219.061996 164.774994 263.088013 31.893 276.131989 42.497002 277.140991 31.288 305.13501 72.910004 321.130005 39.82 323.145996 48.301998 354.480011 14.628 409.82901 13.486 485.213989 31.083 487.191986 25.138 502.21701 39.140999 END IONS BEGIN IONS SCANS=1073 PEPMASS=587.32001 CHARGE=1 COLLISION_ENERGY=0.0 65.257004 108.050003 69.07 9.232 121.064003 10.22 135.080002 15.561 151.074997 12.788 179.070007 89.138 181.085007 66.272003 195.009003 15.706 223.003998 53.681 250.998993 58.833 253.014999 116.073997 271.026001 44.331001 321.078003 41.756001 352.113007 13.77 353.119995 21.969 354.127991 8.625 414.075012 5.023 415.082001 46.195999 425.265991 155.770004 433.092987 11.968 465.134003 9.327 483.144989 43.549999 503.259003 3.075 519.255981 5.053 559.322021 17.549 END IONS BEGIN IONS SCANS=1074 PEPMASS=587.47101 CHARGE=1 COLLISION_ENERGY=0.0 71.084999 577.557007 73.028 464.002014 77.004997 252.764999 85.100998 375.972992 97.100998 154.130005 105.0 3158.231934 148.731995 104.573997 173.496994 875.697021 179.070007 59.786999 180.072998 11.524 204.947998 4.85 213.220993 11.908 247.132004 4.687 260.388 4.651 265.563995 4.218 273.096985 3.532 301.218994 149.397003 319.230011 155.005005 352.230011 4.484 360.212006 6.394 373.240997 449.878998 391.89801 3.877 392.705994 4.187 404.609985 5.327 END IONS BEGIN IONS SCANS=1075 PEPMASS=588.354 CHARGE=1 COLLISION_ENERGY=0.0 69.07 7.974 93.07 16.306999 109.064003 23.982 121.064003 32.750999 135.080002 29.014 151.074997 48.314999 153.089996 40.131001 165.089996 32.001999 181.085007 552.851013 209.080002 192.639999 277.143005 24.033001 END IONS BEGIN IONS SCANS=1076 PEPMASS=588.39001 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 28.999001 81.07 97.458 95.084999 158.300003 105.0 44.729 123.068001 223.304993 167.033005 240.242996 173.496994 92.686996 177.054001 16.304001 193.048996 116.919998 195.028 126.691002 205.048996 15.926 245.115997 14.889 255.100006 4.221 273.110992 66.432999 291.122009 743.474976 297.221008 1.878 364.380005 2.111 373.240997 1.992 END IONS BEGIN IONS SCANS=1077 PEPMASS=590.33301 CHARGE=1 COLLISION_ENERGY=0.0 69.069 38.731998 73.065002 7.12 95.084999 12.769 101.058998 86.012001 121.064003 31.292999 151.074997 17.145 173.496002 51.558998 179.070007 421.506012 181.085007 22.208 195.065002 9.974 239.804993 6.822 247.132004 87.853996 263.127014 17.114 279.122009 167.998993 END IONS BEGIN IONS SCANS=1078 PEPMASS=590.40601 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 38.021999 79.054001 24.940001 81.069 103.671997 95.084999 162.427994 123.065002 195.445007 167.033005 249.841003 173.498001 238.119995 177.054001 50.049999 193.048996 114.206001 195.028 98.788002 234.113998 8.952 265.143005 33.585999 273.112 45.710999 276.312988 7.976 291.122009 573.314026 347.88501 9.645 354.533997 8.074 373.713989 6.431 376.210999 11.095 400.931 11.002 END IONS BEGIN IONS SCANS=1079 PEPMASS=590.44202 CHARGE=0 COLLISION_ENERGY=0.0 67.054001 16.663 72.546997 8.726 81.07 53.917999 85.064003 32.125 95.084999 68.973 123.058998 71.259003 167.033005 97.529999 173.496002 167.434006 181.085007 32.771999 193.048996 37.278 195.028 39.266998 249.147003 12.996 265.143005 64.970001 273.110992 18.035 291.122986 207.727997 296.554993 9.256 355.445007 8.553 416.820007 10.536 485.481995 8.469 509.362 13.361 END IONS BEGIN IONS SCANS=1080 PEPMASS=592.349 CHARGE=1 COLLISION_ENERGY=0.0 69.069 8.21 85.064003 10.953 91.054001 5.442 95.084999 9.44 121.064003 14.697 123.080002 21.492001 151.074997 14.839 179.070007 319.929993 181.085007 11.004 233.153 12.695 247.132004 15.737 263.127014 5.2 267.252014 1.646 281.138 529.559021 301.156006 1.762 325.449005 1.589 334.098999 2.059 370.313995 1.554 END IONS BEGIN IONS SCANS=1081 PEPMASS=592.42102 CHARGE=1 COLLISION_ENERGY=0.0 63.516998 27.259001 63.758999 24.459 66.644997 28.205 67.143997 24.372999 69.523003 27.118 80.598999 27.02 133.513 30.643999 167.033997 31.834 173.496994 528.627991 195.028 45.992001 233.360001 32.229 291.122009 172.238007 END IONS BEGIN IONS SCANS=1082 PEPMASS=593.26001 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 6.963 85.065002 19.525999 91.054001 6.919 109.065002 8.354 121.065002 9.957 123.080002 10.428 149.059006 12.199 151.074997 26.201 177.054001 19.166 195.065002 116.195999 207.065002 58.234001 217.121994 45.619999 219.065002 120.707001 261.112 266.598999 279.122009 272.929993 END IONS BEGIN IONS SCANS=1083 PEPMASS=593.34601 CHARGE=1 COLLISION_ENERGY=0.0 65.926003 198.688995 71.168999 8.815 76.149002 9.883 81.514999 5.704 106.811996 9.28 122.913002 10.088 148.335999 13.229 173.496002 250.973999 181.085007 18.209999 187.110001 9.625 191.031006 33.012001 209.363998 9.559 240.602005 8.941 274.903015 6.074 313.104004 1301.504028 349.002014 8.629 351.291992 8.645 354.131012 24.611 377.237 13.232 392.029999 7.241 396.761993 7.061 END IONS BEGIN IONS SCANS=1084 PEPMASS=594.30402 CHARGE=1 COLLISION_ENERGY=0.0 66.914001 12.233 70.362 8.507 82.101997 7.194 94.142998 8.294 103.733002 8.18 114.744003 7.34 168.511002 8.562 173.496994 196.804001 196.550995 9.518 201.369003 7.524 229.070007 9.759 259.080994 69.526001 260.088989 126.087997 289.140015 73.871002 307.768005 8.58 324.451996 7.898 328.151001 1358.376953 333.069 12.889 END IONS BEGIN IONS SCANS=1085 PEPMASS=595.25201 CHARGE=1 COLLISION_ENERGY=0.0 66.138 76.177002 69.248001 7.979 121.064003 77.787003 123.080002 52.506001 151.074997 136.820999 153.089996 87.071999 173.498993 62.283001 179.067993 68.152 181.085007 612.401978 219.061996 17.353001 233.041 17.957001 275.052002 12.45 280.261993 8.127 303.119995 20.788 305.13501 11.64 329.098999 41.551998 347.109009 300.455994 398.096985 13.997 411.105011 30.957001 413.119995 93.570999 415.171997 15.963 439.126007 52.806999 467.128998 11.262 479.098999 3.584 493.933014 8.886 509.162994 44.887001 END IONS BEGIN IONS SCANS=1086 PEPMASS=595.36102 CHARGE=1 COLLISION_ENERGY=0.0 66.150002 91.692001 68.392998 14.946 72.545998 14.546 97.271004 15.817 116.772003 15.153 118.432999 14.593 150.360001 14.295 173.496994 1037.745972 180.089005 13.152 193.910995 14.287 208.598999 14.398 209.167007 16.264 264.951996 12.842 270.076996 12.304 279.372009 15.654 286.39801 17.959999 313.104004 543.51001 388.929993 14.47 433.976013 20.195 458.695007 19.903999 END IONS BEGIN IONS SCANS=1087 PEPMASS=596.276 CHARGE=1 COLLISION_ENERGY=0.0 76.740997 6.253 77.615997 6.562 91.054001 65.374001 105.069 15.719 144.080002 30.440001 148.733002 18.183001 173.5 33.613998 192.065002 13.449 199.776001 7.119 227.134995 5.734 265.286011 6.1 281.105011 7.763 296.127014 214.151993 333.123993 8.197 334.131012 17.073 335.138 26.464001 364.190002 311.132996 392.184998 78.997002 403.200989 73.128998 431.196014 29.233 435.97699 6.058 455.653015 6.58 END IONS BEGIN IONS SCANS=1088 PEPMASS=597.341 CHARGE=1 COLLISION_ENERGY=0.0 70.442001 12.65 100.855003 14.978 148.733994 129.388 157.876999 14.026 173.496994 101.630997 217.046005 44.462002 233.041 34.908001 238.367004 17.084 247.130005 20.410999 285.109009 210.837006 301.104004 122.246002 303.119995 30.855 317.209015 65.709999 319.223999 27.833 335.218994 131.328995 351.213989 21.652 END IONS BEGIN IONS SCANS=1089 PEPMASS=598.26501 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 18.482 81.07 54.351002 93.07 28.66 95.084999 52.033001 107.084999 25.358999 123.043999 35.962002 167.033005 100.835999 173.498993 36.187 189.054001 18.924999 193.048996 28.146999 195.028 19.412001 205.048996 23.754999 265.121002 11.86 273.112 52.877998 281.117004 12.551 291.122986 28.534 349.178986 27.540001 357.132996 21.129999 367.190002 77.103996 377.174011 22.834 385.200989 23.294001 395.184998 96.292999 413.196014 119.070999 431.205994 8.038 452.614014 4.855 531.09198 4.378 535.232971 10.13 545.21698 4.464 553.242981 10.183 563.226013 22.753 END IONS BEGIN IONS SCANS=1090 PEPMASS=599.32202 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 62.811001 79.054001 66.753998 81.07 123.296997 95.084999 205.190002 123.065002 92.160004 148.731995 55.459999 167.033005 156.647995 173.498993 67.616997 193.048996 125.992996 205.048996 55.935001 251.162994 40.553001 273.122009 65.127998 291.127991 240.626999 309.205994 346.308014 331.153015 33.695999 367.263 2.449 387.287994 2.997 395.256989 6.642 413.266998 49.584999 427.174011 1.455 431.278992 63.560001 445.183014 1.995 474.915985 1.188 489.138 1.373 553.789001 14.564 END IONS BEGIN IONS SCANS=1091 PEPMASS=600.21198 CHARGE=2 COLLISION_ENERGY=0.0 93.069 7.751 95.084999 115.905998 105.069 6.119 123.075996 99.642998 167.033005 18.597 193.048996 40.348999 195.028 15.335 205.048996 13.167 223.026993 5.557 267.067993 17.881001 285.07901 77.213997 291.122009 109.225998 303.089996 89.190002 321.100006 125.775002 347.079987 143.722 365.089996 44.375999 383.101013 4.335 453.121002 11.828 455.153015 605.724976 455.654999 109.323997 471.131989 8.078 497.110992 65.461998 515.120972 4.472 531.203979 10.831 549.215027 2.629 575.19397 11.356 619.182983 133.164001 620.187012 16.708 637.19397 13.436 638.197998 0.598 676.27002 0.874 878.244019 1.057 END IONS BEGIN IONS SCANS=1092 PEPMASS=600.46899 CHARGE=1 COLLISION_ENERGY=0.0 65.517998 16.142 67.32 14.794 69.939003 14.049 79.417999 14.053 89.058998 375.346985 89.271004 14.64 133.085007 230.809998 148.731995 102.393997 173.494003 61.636002 177.112 73.299004 205.576996 17.597 207.345993 16.704 221.138 34.055 252.192001 14.481 END IONS BEGIN IONS SCANS=1093 PEPMASS=602.37 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 13.923 69.07 9.398 70.065002 30.655001 88.074997 84.139 95.084999 16.400999 106.085999 516.343994 165.089996 5.401 173.496994 120.505997 179.070007 111.960999 193.048996 37.140999 238.569 5.097 247.132004 33.473999 279.233002 7.198 321.791992 4.265 364.911011 4.097 END IONS BEGIN IONS SCANS=1094 PEPMASS=602.40601 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 49.783001 81.07 73.299004 95.084999 71.525002 106.085999 16.337999 109.100998 22.75 123.115997 15.112 173.494003 14.803 193.048996 260.67099 209.153 11.223 211.059006 236.998993 243.210007 6.983 261.221008 8.438 279.200989 176.307007 323.085999 8.725 324.088989 7.857 332.811005 3.573 383.03299 3.071 393.998993 2.928 END IONS BEGIN IONS SCANS=1095 PEPMASS=603.21997 CHARGE=1 COLLISION_ENERGY=0.0 67.029999 9.47 78.276001 9.247 81.069 1.019 95.084999 15.75 123.080002 7.189 148.729996 0.907 167.033005 0.687 173.496994 15.496 191.031006 4.441 193.048996 2.773 205.048996 0.428 313.104004 1882.300049 323.145996 18.561001 331.11499 11.419 393.153992 0.544 411.165009 4.189 437.144989 0.852 455.153015 0.541 457.151001 0.619 457.652008 5.708 458.153015 4.246 515.22699 2.665 533.23999 0.499 END IONS BEGIN IONS SCANS=1096 PEPMASS=603.255 CHARGE=1 COLLISION_ENERGY=0.0 63.398998 19.468 67.028 43.292 72.080002 21.596001 79.332001 18.613001 88.759003 33.702999 148.729996 267.65799 173.496994 430.378998 179.069 145.964005 181.085007 78.943001 217.046005 107.742996 219.061996 106.242996 268.135986 26.052999 274.143005 18.743 287.123993 117.282997 289.140015 521.695984 353.919006 20.237 355.115997 265.721985 358.721985 19.038 397.125 19.639999 398.134003 19.368 430.52301 17.976 467.203003 123.611 484.605988 21.476999 517.184021 26.545 519.164978 15.649 532.049988 21.391001 534.187988 19.625999 535.192017 14.449 END IONS BEGIN IONS SCANS=1097 PEPMASS=609.31897 CHARGE=0 COLLISION_ENERGY=0.0 65.163002 18.396 67.709999 38.556 85.288002 18.127001 98.373001 17.733999 128.903 17.955 135.026993 19.323 169.764999 17.386999 173.498001 481.347992 215.432999 16.716 242.218002 17.250999 260.480988 17.122 271.522003 18.506001 341.210999 301.57901 END IONS BEGIN IONS SCANS=1098 PEPMASS=609.453 CHARGE=1 COLLISION_ENERGY=0.0 65.871002 54.98 67.716003 504.631989 75.977997 15.0 97.792 56.562 121.439003 20.643999 138.654007 22.280001 150.011993 20.013 173.498001 1697.697998 196.132004 19.98 202.136002 31.452999 215.020004 11.866 238.173004 20.634001 289.140015 581.911011 291.227997 161.906998 299.106995 6.792 303.122986 20.125999 341.210999 2389.788086 343.223999 69.446999 386.660004 7.481 402.15799 6.83 418.252014 9.368 498.200989 8.394 END IONS BEGIN IONS SCANS=1099 PEPMASS=611.21002 CHARGE=1 COLLISION_ENERGY=0.0 66.199997 0.765 71.231003 0.752 79.275002 4.393 86.335999 0.757 121.859001 0.8 134.994995 0.758 156.578995 0.828 164.356995 0.805 173.496994 7.469 209.065002 1.985 221.371994 0.836 266.639008 0.869 317.098999 962.638 335.096985 7.393 353.108002 5.621 441.592987 0.981 494.265015 0.744 505.893005 0.817 544.512024 0.79 END IONS BEGIN IONS SCANS=1100 PEPMASS=611.33301 CHARGE=1 COLLISION_ENERGY=0.0 69.07 2.733 91.054001 2.725 121.064003 7.366 151.074997 12.844 173.501999 15.523 179.070007 17.849001 205.072998 22.959999 220.095993 232.662003 237.098999 20.683001 238.106995 174.733002 288.15799 5.335 305.13501 1.847 306.169006 481.151001 370.041992 1.589 END IONS BEGIN IONS SCANS=1101 PEPMASS=611.42902 CHARGE=1 COLLISION_ENERGY=0.0 79.654999 2.496 80.941002 2.313 100.136002 2.971 113.496002 2.631 116.614998 2.506 144.332993 2.572 173.496994 43.407001 207.944 2.649 236.623993 2.72 252.014008 2.662 297.227997 2.709 315.742004 3.005 317.208008 911.914978 341.360992 2.755 382.261993 2.732 394.174011 2.444 483.177002 2.39 514.768005 2.722 END IONS BEGIN IONS SCANS=1102 PEPMASS=614.48499 CHARGE=1 COLLISION_ENERGY=0.0 70.390999 9.159 87.043999 48.846001 89.058998 647.715027 112.009003 9.667 133.085007 447.075989 173.496994 458.510986 177.112 156.714996 188.466003 8.201 201.362 7.089 218.973999 7.318 221.136993 41.254002 271.13501 8.835 283.174011 14.367 295.299011 7.996 303.335999 9.849 327.200012 27.577 328.47699 10.004 352.118011 11.135 371.227997 37.375999 END IONS BEGIN IONS SCANS=1103 PEPMASS=615.211 CHARGE=1 COLLISION_ENERGY=0.0 69.07 30.098 121.064003 51.875 123.080002 28.917999 151.074997 60.429001 173.496002 57.883999 179.070007 501.70401 181.085007 541.633972 197.009995 71.862 247.132004 39.167 253.0 40.699001 255.014999 107.406998 283.010986 243.753998 301.020996 52.688999 305.067993 51.055 321.062988 38.893002 349.058014 7.601 369.084991 32.862 402.994995 5.799 409.449005 4.775 END IONS BEGIN IONS SCANS=1104 PEPMASS=615.22699 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 27.197001 81.065002 123.574997 95.084999 176.373001 115.056999 106.986 123.061996 310.371002 167.033005 182.863007 169.048996 94.179001 177.054001 59.707001 193.048996 142.873001 195.028 76.500999 245.117004 20.038 255.141006 25.184999 273.110992 79.536003 291.122009 499.701996 311.723999 2.077 325.109009 22.632 365.118011 2.413 396.718994 2.183 418.808014 1.475 423.18399 1.527 440.285004 3.095 END IONS BEGIN IONS SCANS=1105 PEPMASS=615.242 CHARGE=1 COLLISION_ENERGY=0.0 65.642998 40.498001 67.385002 29.174999 79.778999 402.002014 81.75 29.605 99.003998 28.242001 157.427994 30.900999 161.328995 31.944 162.145004 30.313 173.496994 1177.737061 219.194 23.5 236.634003 25.743999 265.38501 48.099998 END IONS BEGIN IONS SCANS=1106 PEPMASS=615.46002 CHARGE=1 COLLISION_ENERGY=0.0 64.334999 37.082001 79.351997 28.535999 84.898003 27.472 85.07 28.049999 105.933998 30.542999 113.311996 27.568001 171.886002 4.025 173.498001 602.421021 193.673996 4.061 223.503006 3.489 285.416992 3.767 288.477997 32.109001 319.223999 938.887024 337.221008 4.217 395.864014 3.708 404.221008 28.122999 415.233002 27.415001 420.848999 26.421 441.970001 26.753 449.605011 28.764 454.825012 29.683001 481.858002 25.789 531.859009 6.165 END IONS BEGIN IONS SCANS=1107 PEPMASS=615.46002 CHARGE=1 COLLISION_ENERGY=0.0 89.767998 59.523998 101.814003 57.5 110.033997 54.458 112.720001 61.796001 112.982002 54.974998 148.727005 71.186996 173.496994 370.934998 189.695999 55.761002 335.218994 93.103996 402.065002 61.103001 430.359009 59.657001 END IONS BEGIN IONS SCANS=1108 PEPMASS=615.46002 CHARGE=1 COLLISION_ENERGY=0.0 64.510002 42.616001 68.384003 46.575001 69.112999 44.478001 72.033997 44.168999 88.692001 38.134998 134.246994 44.546001 148.729996 281.350006 173.496002 210.895996 201.630005 36.715 249.054993 36.643002 267.082001 46.348999 404.964996 42.101002 470.529999 41.599998 501.324005 43.827 END IONS BEGIN IONS SCANS=1109 PEPMASS=616.349 CHARGE=1 COLLISION_ENERGY=0.0 65.290001 5.812 70.065002 43.952999 77.788002 5.603 88.074997 92.705002 106.085999 627.560974 148.735992 41.983002 173.496994 44.723 181.085007 86.624001 203.024994 6.742 208.326996 5.994 241.610001 6.674 265.582001 6.386 310.584015 6.618 312.899994 6.009 327.355011 6.154 464.803009 6.46 END IONS BEGIN IONS SCANS=1110 PEPMASS=616.42102 CHARGE=1 COLLISION_ENERGY=0.0 65.556999 15.602 95.084999 44.311001 99.080002 17.546 106.085999 20.176001 123.080002 18.927999 167.033005 63.215 173.496002 281.18399 191.643005 17.087999 195.028 50.076 229.949997 15.064 240.548996 16.907 273.110992 23.149 291.122009 369.139008 301.156006 15.451 312.825989 15.967 494.079987 16.197001 END IONS BEGIN IONS SCANS=1111 PEPMASS=617.26001 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 4.936 79.054001 10.72 81.07 158.319 95.084999 25.256001 99.080002 153.927002 123.043999 75.595001 159.100998 32.691002 167.033005 107.505997 169.048996 65.813004 193.048996 35.657001 195.028 54.415001 245.115997 4.541 273.110992 13.469 291.122009 47.546001 308.109009 9.998 308.609985 13.016 309.131989 177.246994 331.11499 7.378 396.415009 1.969 END IONS BEGIN IONS SCANS=1112 PEPMASS=617.26398 CHARGE=1 COLLISION_ENERGY=0.0 67.319 4.951 69.07 5.333 70.217003 4.874 84.959 184.013 102.970001 7.796 148.731003 23.546 151.074997 10.405 153.089996 12.288 173.496002 26.129 181.085007 81.608002 235.026993 24.825001 253.037994 22.028 263.022003 31.596001 281.032013 48.848 283.048004 80.763 301.05899 24.021 333.115997 39.105 351.110992 252.328995 369.121002 75.084999 398.963989 4.703 430.154999 4.743 438.830994 4.818 477.29599 5.399 523.875977 5.094 526.015991 4.769 570.27301 5.039 571.257019 5.89 END IONS BEGIN IONS SCANS=1113 PEPMASS=618.36401 CHARGE=1 COLLISION_ENERGY=0.0 64.639999 5.613 69.07 95.251999 70.065002 269.358002 88.074997 635.716003 106.085999 4248.569824 119.084999 34.424999 173.496002 120.557999 177.089996 3.32 179.070007 992.39502 181.085007 24.129 233.153 16.653 244.699005 2.041 247.132004 484.44101 263.127991 1.519 274.173004 0.951 287.169006 1.106 304.60199 0.88 383.153015 0.512 383.350006 0.512 401.335999 0.899 409.832001 0.504 415.020996 0.552 419.010986 0.547 437.234985 1.565 446.190002 0.33 469.372009 0.177 538.890015 0.154 END IONS BEGIN IONS SCANS=1114 PEPMASS=618.43701 CHARGE=1 COLLISION_ENERGY=0.0 67.679001 31.747999 82.449997 32.257999 89.094002 28.445999 129.190994 34.505001 173.496994 599.616028 193.048996 49.367001 195.028 48.297001 264.141998 31.620001 291.122009 115.348 347.678986 28.794001 END IONS BEGIN IONS SCANS=1115 PEPMASS=619.27301 CHARGE=1 COLLISION_ENERGY=0.0 80.280998 3.418 123.041 7.52 157.016998 7.825 173.494995 19.194 175.026993 11.472 181.085007 5.206 203.067001 22.162001 237.042999 13.376 239.076004 4.368 255.052994 11.659 309.100006 15.149 319.084991 37.207001 321.130005 555.226013 337.095001 149.302994 339.127991 20.610001 355.105988 88.976997 415.083008 3.627 421.17099 1.827 433.093994 4.091 483.186005 3.345 499.136993 1.56 501.196991 4.776 583.224976 7.001 END IONS BEGIN IONS SCANS=1116 PEPMASS=620.29602 CHARGE=2 COLLISION_ENERGY=0.0 121.064003 3.903 123.080002 2.71 135.080002 6.279 151.074997 10.443 153.089996 7.843 159.031998 8.105 181.085007 124.579002 218.069 16.879 251.093002 26.774 255.052994 31.111 260.097992 86.880997 283.153015 85.722 320.138 329.001007 320.639008 35.202 339.110992 91.478996 357.122009 21.739 416.093994 1.099 460.115997 1.078 470.214996 74.413002 470.71701 9.958 639.267029 6.597 754.333984 1.116 986.552979 1.311 END IONS BEGIN IONS SCANS=1117 PEPMASS=620.38 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 123.999001 78.093002 2.504 88.074997 318.950012 89.921997 2.397 106.085999 2190.375 151.074997 3.416 153.089996 4.555 173.496994 111.519997 179.070007 11.376 181.085007 200.570007 244.080002 1.247 246.102005 2.507 268.210999 1.313 281.139008 1.645 301.143005 8.183 313.843994 2.906 527.916992 1.882 535.513977 1.57 END IONS BEGIN IONS SCANS=1118 PEPMASS=621.26801 CHARGE=1 COLLISION_ENERGY=0.0 69.028999 136.244003 71.303001 12.136 109.064003 77.821999 121.064003 82.280998 135.080002 84.105003 151.074997 154.322998 173.498001 830.64801 181.085007 619.354004 205.082993 138.421997 219.061996 55.101002 246.608994 10.306 259.019012 10.331 275.052002 12.598 296.127014 13.601 307.113007 10.35 317.062012 52.709 329.13501 89.769997 355.11499 70.096001 373.125 883.341003 397.897003 10.957 411.102997 83.452003 439.147003 195.279007 470.36499 7.926 473.347992 12.658 493.144989 14.017 507.161987 13.456 535.192017 81.466003 545.804016 8.055 END IONS BEGIN IONS SCANS=1119 PEPMASS=622.263 CHARGE=1 COLLISION_ENERGY=0.0 74.257004 22.372999 78.397003 26.118 83.036003 22.784 83.999001 23.374001 86.322998 25.511999 106.085999 29.159 148.729996 225.287003 173.498001 145.272995 253.490997 25.973 258.072998 104.984001 276.084015 52.412998 301.104004 167.977005 326.135986 128.774002 END IONS BEGIN IONS SCANS=1120 PEPMASS=622.33801 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 25.981001 69.148003 142.720001 81.07 79.138 95.084999 71.637001 109.100998 51.884998 127.038002 30.782 173.496994 502.976013 187.875 11.31 194.188995 13.09 201.576996 13.717 225.052994 15.768 267.065002 14.335 276.230988 81.565002 285.039001 39.279999 309.039001 17.362 321.075989 14.145 337.601013 10.506 418.765991 12.089 425.290009 32.737999 462.371002 11.316 481.244995 45.486 482.252991 213.487 508.230988 194.287003 524.263 213.565002 562.312988 15.015 581.231995 10.778 586.315979 58.616001 END IONS BEGIN IONS SCANS=1121 PEPMASS=623.28302 CHARGE=1 COLLISION_ENERGY=0.0 69.252998 39.987 109.064003 32.008999 123.080002 25.775999 135.080002 34.647999 151.074997 30.242001 173.498001 223.488998 181.085007 149.664001 207.098007 30.207001 247.057007 13.858 267.687988 13.039 275.052002 22.99 331.151001 18.712 357.130005 16.152 365.513 9.591 375.140991 145.447998 376.406006 11.963 411.104004 31.031 439.13501 64.306999 467.130005 23.681999 509.177002 12.559 537.208008 17.351 555.218018 33.292999 END IONS BEGIN IONS SCANS=1122 PEPMASS=623.30402 CHARGE=1 COLLISION_ENERGY=0.0 80.785004 278.342987 108.153999 30.128 125.056999 29.049999 130.809998 30.691999 173.496002 473.042999 203.067001 98.536003 224.100998 25.997 243.834 34.210999 END IONS BEGIN IONS SCANS=1123 PEPMASS=623.30499 CHARGE=1 COLLISION_ENERGY=0.0 70.669998 11.403 74.123001 9.29 80.786003 3.906 93.535004 7.837 94.530998 8.651 110.197998 9.377 149.582001 0.422 173.496994 177.664993 203.067001 1.62 219.695999 0.194 235.542007 9.107 235.718994 7.675 323.145996 1736.81897 334.872009 14.65 END IONS BEGIN IONS SCANS=1124 PEPMASS=626.242 CHARGE=1 COLLISION_ENERGY=0.0 64.495003 5.212 68.282997 4.35 77.154999 5.2 148.729004 24.642 151.074997 9.526 163.061996 13.531 173.494003 22.289 191.057007 16.009001 206.080994 406.179993 234.074997 6.38 274.144012 283.458008 302.138 118.769997 336.126007 69.333 358.240997 4.651 373.238007 4.833 457.29599 5.638 END IONS BEGIN IONS SCANS=1125 PEPMASS=630.328 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 50.106998 88.074997 120.376999 106.085999 716.43103 135.132004 3.511 173.496994 68.706001 179.070007 13.027 214.119003 3.516 223.427002 3.32 247.132004 4.218 263.071991 3.14 311.962006 3.78 374.759003 3.251 432.222992 3.35 534.424011 3.267 END IONS BEGIN IONS SCANS=1126 PEPMASS=631.17902 CHARGE=1 COLLISION_ENERGY=0.0 71.033997 2.771 81.771004 6.785 85.132004 2.691 90.434998 2.439 101.670998 2.368 151.748001 2.751 173.496002 35.994999 179.035004 2.791 226.699997 2.882 317.587006 2.633 327.084015 929.435974 511.475006 3.403 519.926025 3.056 END IONS BEGIN IONS SCANS=1127 PEPMASS=631.20502 CHARGE=1 COLLISION_ENERGY=0.0 73.545998 8.737 76.149002 8.773 81.069 9.955 85.064003 41.626999 121.064003 22.254 173.498001 169.738998 179.070007 101.628998 181.085007 211.393005 197.009995 24.077999 253.0 27.855 255.016006 50.422001 263.127014 46.935001 265.143005 42.84 283.010986 81.553001 301.020996 27.240999 367.067993 14.238 369.084015 52.738998 385.07901 17.097 396.42099 10.626 END IONS BEGIN IONS SCANS=1128 PEPMASS=632.25299 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 37.537998 81.064003 158.509003 95.084999 238.785995 115.056999 98.682999 123.061996 389.209015 167.033005 280.967987 169.048996 108.098 177.054001 63.054001 193.048996 187.016998 195.028 115.021004 245.117004 34.805 255.117996 12.615 273.110992 105.138 280.263 5.556 291.122009 1008.362 307.100006 4.955 325.109985 68.630997 340.730011 2.038 382.579987 2.537 408.520996 1.496 418.05899 1.595 422.117004 1.279 447.183014 25.337 470.059998 1.582 520.275024 2.105 536.239014 2.02 597.20697 2.344 END IONS BEGIN IONS SCANS=1129 PEPMASS=633.315 CHARGE=1 COLLISION_ENERGY=0.0 65.001999 1.09 72.198997 0.796 82.038002 9.425 85.028 0.447 102.311996 0.775 112.379997 0.829 151.399994 0.445 171.690002 0.992 173.162003 0.729 173.498001 13.734 229.070007 14.467 230.078003 14.534 244.057999 13.469 258.072998 13.492 259.080994 76.484001 260.088989 123.668999 313.127991 1.76 323.957001 0.931 328.151001 1698.261963 346.161987 6.309 369.178009 5.908 END IONS BEGIN IONS SCANS=1130 PEPMASS=634.15002 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 11.459 70.460999 22.597 81.069 41.257 95.084999 49.015999 123.080002 27.556 173.496002 90.353996 175.037994 22.996 177.054001 12.309 193.048004 22.903999 203.033005 15.645 248.983994 18.931 263.970001 52.484001 264.977997 89.661003 276.979004 21.403 309.204987 26.158001 334.011993 33.095001 344.033997 31.427 345.040985 19.962 362.044006 23.014 363.052002 38.292 420.997986 18.632 423.015015 23.915001 438.002014 141.843002 439.980988 10.021 442.054993 6.006 448.994995 10.634 518.065002 10.196 521.090027 8.214 536.075012 66.935997 564.625977 6.795 END IONS BEGIN IONS SCANS=1131 PEPMASS=634.35901 CHARGE=1 COLLISION_ENERGY=0.0 69.07 62.799999 70.065002 566.447998 85.064003 88.933998 88.074997 1322.421021 106.085999 8718.739258 148.731003 66.896004 173.498001 648.41803 179.070007 1112.38501 181.085007 157.128998 233.160004 38.98 247.132004 368.058014 263.127014 678.760986 306.28299 2.098 308.29599 15.777 313.104004 7.158 323.148987 40.603001 350.610992 0.546 393.026001 0.545 395.45401 0.35 401.046997 0.494 426.824005 0.842 429.153992 0.349 433.079987 0.729 472.425995 0.282 488.096985 0.767 491.779999 0.885 536.76001 0.553 545.221985 0.741 548.453979 0.267 END IONS BEGIN IONS SCANS=1132 PEPMASS=634.38599 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 15.563 70.486 17.648001 79.072998 9.448 84.081001 16.73 148.729996 46.285 173.496002 46.632999 206.080002 269.915009 232.095993 22.4 233.104004 31.02 234.112 243.916 248.126999 61.226002 302.174011 95.535004 303.169006 26.757 316.190002 19.524 395.367004 7.535 397.799011 6.504 427.183014 8.849 495.369995 7.309 496.242004 9.136 END IONS BEGIN IONS SCANS=1133 PEPMASS=635.15698 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 38.757999 70.572998 36.650002 79.054001 18.301001 81.069 39.825001 95.084999 92.359001 123.080002 24.812 173.498993 32.674 193.048996 22.07 195.009995 16.988001 196.988998 39.991001 237.020004 24.459999 262.998993 58.908001 264.977997 54.754002 301.050995 24.488001 317.04599 30.537001 327.031006 28.577999 345.040985 57.43 362.044006 11.328 363.050995 65.807999 422.003998 8.278 423.015015 6.638 424.019012 6.856 438.002014 28.663 439.006012 50.618999 467.11499 7.941 485.125 19.936001 495.071991 7.565 513.083008 14.801 537.078979 33.805 573.208984 9.08 591.166992 18.723 600.322021 12.378 END IONS BEGIN IONS SCANS=1134 PEPMASS=635.211 CHARGE=1 COLLISION_ENERGY=0.0 65.614998 2.354 67.429001 29.292999 73.858002 29.650999 78.762001 24.671 82.275002 313.299011 93.857002 31.427999 137.923996 33.130001 146.061005 25.620001 156.485001 29.669001 173.018997 26.114 173.498993 440.252014 219.582001 2.232 329.098999 862.961975 330.10199 82.705002 331.112 56.773998 END IONS BEGIN IONS SCANS=1135 PEPMASS=635.23798 CHARGE=1 COLLISION_ENERGY=0.0 68.580002 3.844 70.582001 3.975 151.074997 4.721 157.016998 16.738001 173.496002 8.568 175.026993 21.325001 179.070007 17.464001 181.085007 21.986 237.042999 27.257999 253.014999 17.093 255.052994 31.384001 319.084991 81.07 335.057007 43.714001 337.096008 330.425995 353.067993 66.072998 355.105988 189.5 371.078003 9.091 415.082001 1.679 437.14801 3.801 497.123993 7.024 514.125977 3.496 515.132996 25.403 517.174011 20.559 533.142029 6.133 599.208008 9.35 END IONS BEGIN IONS SCANS=1136 PEPMASS=635.33301 CHARGE=0 COLLISION_ENERGY=0.0 69.07 5.706 70.065002 13.006 85.065002 5.649 88.075996 33.987 106.085999 195.218994 107.089996 19.74 173.498001 68.313004 179.070007 20.913 194.080994 11.664 206.080994 211.192001 232.095993 11.427 234.112 13.532 260.127991 111.802002 263.127014 11.301 311.799988 3.501 336.90799 3.393 453.203003 118.264 499.205994 18.291 521.263 49.889 533.344971 3.772 567.268982 48.230999 END IONS BEGIN IONS SCANS=1137 PEPMASS=636.32202 CHARGE=1 COLLISION_ENERGY=0.0 71.146004 14.309 71.690002 16.806999 86.069 15.711 103.044998 16.742001 126.483002 16.82 140.990005 14.663 165.037003 35.442001 173.496994 292.864014 212.278 13.469 328.151001 82.341003 329.154999 181.283997 330.15799 157.548996 331.161011 81.077003 331.471985 15.174 363.061005 13.907 397.940002 13.288 509.164001 18.555 END IONS BEGIN IONS SCANS=1138 PEPMASS=637.20898 CHARGE=1 COLLISION_ENERGY=0.0 66.126999 14.447 70.800003 98.742996 72.641998 9.972 75.053001 10.851 83.5 10.104 103.059998 10.538 173.496994 435.006012 189.294998 8.033 191.031006 24.438 204.013 10.284 229.119995 10.371 248.591003 11.04 269.114014 89.547997 281.447998 9.707 307.35199 11.546 313.104004 668.640015 322.958008 8.486 347.09201 484.497009 407.977997 10.385 482.778992 14.6 END IONS BEGIN IONS SCANS=1139 PEPMASS=637.30701 CHARGE=1 COLLISION_ENERGY=0.0 65.038002 3.929 70.811996 14.484 83.049004 89.511002 91.054001 19.816 141.069 16.408001 147.115997 79.998001 148.733994 11.925 159.080002 14.583 173.494995 21.246 175.014999 18.504 221.035995 3.934 227.046005 18.531 239.046005 24.927999 295.109009 5.529 336.563995 3.436 337.02301 172.737 393.085999 85.158997 413.053986 5.306 416.070007 3.325 469.117004 40.389999 476.028992 3.719 494.40799 3.783 525.179016 85.582001 581.242004 253.235992 END IONS BEGIN IONS SCANS=1140 PEPMASS=639.242 CHARGE=1 COLLISION_ENERGY=0.0 68.189003 1.744 68.640999 1.151 82.778 14.139 91.527 1.037 152.914001 1.177 156.960007 0.345 173.496994 48.999001 181.082993 1.551 191.031006 8.576 225.059998 8.118 233.042007 55.062 262.01001 0.439 287.125 3.728 291.118988 3.49 313.104004 25.122999 331.11499 2816.584961 349.113007 3.808 399.088989 0.494 401.070007 0.476 END IONS BEGIN IONS SCANS=1141 PEPMASS=639.31403 CHARGE=1 COLLISION_ENERGY=0.0 69.032997 13.519 71.035004 59.894001 81.07 6.324 95.084999 6.961 132.994995 4.849 171.009995 9.975 173.059006 5.627 173.498001 27.989 208.990005 8.229 236.983994 6.85 244.975006 8.403 251.0 7.238 266.994995 16.076 273.144989 7.439 313.104004 208.871002 321.041992 9.602 331.187012 477.540009 349.053986 60.686001 371.145996 8.826 411.251007 4.625 419.39801 3.826 453.26001 4.623 471.269989 4.794 577.312012 20.098 595.320984 7.134 END IONS BEGIN IONS SCANS=1142 PEPMASS=641.242 CHARGE=0 COLLISION_ENERGY=0.0 79.054001 10.405 85.010002 23.636999 91.054001 12.543 95.084999 16.823 151.074997 51.014 165.091003 86.410004 171.082993 25.466999 177.089996 70.894997 189.018005 29.58 231.136993 57.494999 243.067993 44.089001 285.112 44.095001 313.106995 74.096001 331.117004 81.060997 339.085999 20.27 343.117004 27.257 357.096008 17.82 393.204987 12.995 399.179993 11.558 423.109985 13.408 435.179993 6.587 453.190002 31.379 461.268005 15.221 495.147003 5.384 521.252014 10.137 527.171997 11.775 537.156982 18.558001 555.166992 30.305 573.177002 80.567001 585.177979 9.22 END IONS BEGIN IONS SCANS=1143 PEPMASS=641.33197 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 10.667 85.010002 16.371 91.054001 15.781 95.084999 10.422 135.080002 39.182999 151.074997 55.724998 165.091003 165.593002 177.091003 65.778999 195.065002 48.264999 203.106003 43.175999 217.121994 33.801998 231.136993 95.080002 285.110992 28.650999 313.114014 56.771999 331.117004 46.445999 339.085999 13.262 343.117004 11.592 381.204987 16.447001 393.204987 26.576 395.221008 9.797 399.179993 9.665 453.190002 20.271 461.268005 36.144001 479.278015 10.233 521.250977 7.189 527.171997 9.077 537.156006 14.123 555.166992 16.201 573.177002 48.679001 585.177979 5.118 END IONS BEGIN IONS SCANS=1144 PEPMASS=644.34399 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 46.533001 85.851997 4.128 88.074997 108.907997 95.084999 6.943 106.085999 721.479004 151.223007 3.532 173.496994 33.000999 174.087997 3.792 188.119003 3.32 295.294006 4.26 303.122986 7.187 304.346985 3.999 312.440002 3.798 435.182007 3.946 453.19101 45.173 END IONS BEGIN IONS SCANS=1145 PEPMASS=647.19897 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 12.58 81.069 43.879002 95.084999 69.310997 113.041 55.625 123.064003 89.438004 167.033005 115.129997 173.494995 47.039001 189.039993 34.293999 193.048996 61.598 195.028 68.209999 205.048996 23.445999 245.115997 15.013 273.110992 59.923 291.121002 221.988007 323.093994 65.041 339.071991 5.738 377.350006 3.759 379.84201 3.794 445.937988 4.195 END IONS BEGIN IONS SCANS=1146 PEPMASS=652.37 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 64.884003 75.184998 6.595 78.931 6.579 88.074997 186.188995 106.085999 1201.014038 141.054001 8.239 151.074997 3.234 173.496002 178.847 179.070007 107.832001 181.085007 1.828 233.153 1.608 247.132004 7.609 248.039001 1.106 274.753998 1.057 281.138 204.143997 330.570007 5.766 352.102997 1.247 494.352997 1.303 542.46698 8.286 END IONS BEGIN IONS SCANS=1147 PEPMASS=654.23401 CHARGE=1 COLLISION_ENERGY=0.0 75.345001 3.525 83.640999 3.434 89.792999 3.162 105.069 4.417 151.074997 7.637 173.496994 48.241001 179.069 16.865999 181.085007 16.261999 224.011993 30.094 235.005005 24.114 236.011993 56.23 250.998993 44.296001 252.007004 92.583 254.022995 20.669001 336.063995 6.191 384.063995 14.272 399.052002 26.694 414.075012 105.195 432.085999 170.807007 440.091003 37.522999 450.096008 113.047997 458.10199 63.700001 476.112 18.177999 498.134003 6.253 516.143005 35.942001 END IONS BEGIN IONS SCANS=1148 PEPMASS=654.33301 CHARGE=1 COLLISION_ENERGY=0.0 70.810997 24.153 83.049004 65.898003 91.054001 13.255 105.069 13.342 141.069 17.228001 147.115997 66.357002 163.014999 11.318 173.498001 82.120003 175.014999 16.024 221.035004 4.034 227.046005 12.953 239.046005 24.162001 252.203003 3.846 295.109009 7.097 312.96701 3.996 320.803986 3.747 337.02301 145.054993 368.942993 4.239 393.085999 82.443001 413.054993 8.502 469.117004 38.712002 484.337006 3.876 525.179016 136.042007 581.241028 208.022003 END IONS BEGIN IONS SCANS=1149 PEPMASS=655.43402 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 529.822021 79.054001 556.799011 81.069 710.146973 93.07 735.164001 95.084999 569.362976 135.115997 308.769012 149.132004 434.561005 163.147003 108.411003 173.496994 1162.410034 233.225998 59.730999 243.210007 372.858002 261.221008 1643.967041 279.231995 57.380001 319.11499 14.506 334.158997 2.982 337.022003 2.891 359.197998 2322.733887 377.209015 162.059006 393.085999 2.625 430.279999 2.431 446.792999 2.447 448.585999 2.505 458.614014 2.387 485.815002 2.351 506.428009 2.125 514.48999 2.292 526.184021 5.671 581.241028 2.383 END IONS BEGIN IONS SCANS=1150 PEPMASS=656.25299 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 38.167999 69.07 18.67 79.054001 44.823002 81.07 97.514999 95.084999 142.544006 123.065002 145.817001 167.033005 212.414001 173.494995 159.785004 193.048996 121.239998 194.080994 42.646999 206.080994 168.742996 218.080994 199.229996 252.067993 1014.747986 264.085999 93.299004 291.122009 148.649002 298.074005 226.595001 320.131012 1035.281982 332.148987 21.726999 348.126007 34.529999 366.135986 1836.886963 392.152008 16.034 404.656006 2.057 440.75 1.677 442.201996 1.261 455.147003 1.969 460.213989 62.215 496.783997 0.819 502.955994 0.639 544.90802 0.383 560.19397 6.373 END IONS BEGIN IONS SCANS=1151 PEPMASS=659.28802 CHARGE=1 COLLISION_ENERGY=0.0 73.252998 92.539001 75.225998 32.376999 77.136002 30.539 133.830994 34.835999 153.395004 35.259998 166.154007 33.368 173.496002 741.080994 END IONS BEGIN IONS SCANS=1152 PEPMASS=662.28802 CHARGE=2 COLLISION_ENERGY=0.0 98.974998 22.315001 135.080002 16.356001 151.074997 26.778 153.089996 19.73 158.996002 17.195 165.091003 13.165 181.085007 374.703003 219.016998 5.61 255.052994 4.001 279.053009 12.138 297.063995 11.37 323.115997 10.508 347.115997 27.853001 365.127014 24.582001 405.14801 14.63 407.136993 23.455 439.178986 32.344002 448.184998 80.851997 467.15799 33.092999 485.169006 46.328999 527.179016 141.522003 528.182007 8.869 542.143005 4.363 712.309021 2.014 809.286011 8.51 891.869019 1.715 895.359009 16.000999 END IONS BEGIN IONS SCANS=1153 PEPMASS=663.27802 CHARGE=1 COLLISION_ENERGY=0.0 73.695999 44.889999 121.064003 27.002001 135.080002 17.969999 138.067001 14.687 151.074997 35.526001 173.498993 174.449005 181.085007 128.455002 205.082993 25.983999 233.041 14.806 247.093002 44.146999 259.019989 56.785999 268.714996 13.254 275.052002 14.649 352.438995 9.008 397.78299 12.842 411.104004 30.504999 415.13501 138.75 421.088013 15.071 439.118011 104.32 448.072998 10.0 507.161987 66.899002 END IONS BEGIN IONS SCANS=1154 PEPMASS=664.22498 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 10.681 79.054001 18.961 81.069 32.723999 95.084999 64.531998 113.041 44.030998 123.064003 76.519997 167.033005 89.264 173.496994 32.877998 189.039001 27.028999 193.048996 47.713001 195.028 52.533001 245.117004 10.462 273.110992 74.934998 291.121002 302.391998 305.084991 11.736 323.093994 66.875999 479.156006 36.734001 END IONS BEGIN IONS SCANS=1155 PEPMASS=664.24402 CHARGE=1 COLLISION_ENERGY=0.0 68.488998 15.732 75.383003 20.169001 81.069 14.659 81.898003 16.597 95.084999 14.788 111.428001 18.450001 151.384995 15.309 173.496002 206.037994 206.080002 53.202999 220.113998 53.444 262.015015 22.709999 278.01001 43.362999 280.026001 120.236 291.121002 56.77 305.046997 22.333 339.087006 19.562 346.074005 15.922 348.089996 23.129999 417.449005 16.586 453.075989 19.686001 467.092987 18.226999 473.098999 51.875 497.098999 49.554001 535.10498 40.910999 565.161011 19.4 595.171997 31.348 END IONS BEGIN IONS SCANS=1156 PEPMASS=669.18103 CHARGE=1 COLLISION_ENERGY=0.0 74.351997 52.386002 76.771004 20.976 93.762001 22.561001 118.207001 22.591999 148.731003 162.022003 173.494995 138.485992 181.085007 91.258003 246.755997 22.862 271.514008 21.014999 308.317993 24.422001 313.104004 234.964005 371.770996 20.025999 379.063995 118.598999 421.493011 24.304001 591.773987 23.527 END IONS BEGIN IONS SCANS=1157 PEPMASS=670.17102 CHARGE=1 COLLISION_ENERGY=0.0 66.043999 2.482 74.461998 14.197 79.054001 8.816 81.069 63.728001 99.080002 36.638 139.990997 4.428 158.001999 37.659 170.001999 23.674 173.496002 51.756001 209.996002 59.256001 222.968002 91.102997 237.990997 79.485001 238.998993 128.447998 264.979004 122.971001 282.989014 49.926998 318.053986 52.848999 336.065002 101.222 362.044006 63.308998 363.052002 79.362999 380.054993 140.210999 381.062988 121.976997 394.013 15.167 438.002014 62.59 456.013 23.848 460.117004 122.167 474.026001 3.714 478.127991 153.350006 508.085999 3.164 552.664001 1.742 554.085999 177.906006 558.817993 2.043 572.096985 20.253 END IONS BEGIN IONS SCANS=1158 PEPMASS=671.39301 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 4.44 69.07 39.838001 91.054001 5.142 95.074997 55.889999 121.064003 72.191002 123.080002 47.192001 151.074997 24.006001 173.498001 291.54599 179.070007 817.515015 237.901993 5.711 243.735992 1.465 247.132004 55.000999 253.378006 5.126 266.229004 1.464 289.747009 4.983 322.910004 5.57 329.639008 5.261 372.84201 1.691 382.980988 5.255 425.265991 1511.28894 443.273987 1.758 466.291992 8.983 467.997986 1.564 528.539001 5.087 535.265991 4.656 548.163025 7.019 END IONS BEGIN IONS SCANS=1159 PEPMASS=675.28198 CHARGE=2 COLLISION_ENERGY=0.0 94.606003 0.637 133.927994 0.866 173.496994 18.579 195.065002 27.174999 207.031998 26.743 225.042999 24.326 251.022003 29.052 257.03299 12.627 269.03299 66.177002 287.042999 32.047001 320.072998 30.584999 329.078003 9.38 354.104004 11.065 388.13501 9.24 401.089996 23.007 408.096008 39.583 419.101013 12.155 427.070007 17.990999 445.079987 133.235001 463.091003 127.825996 476.15799 28.618 510.188995 50.368 510.69101 10.694 513.142029 12.416 544.221008 78.391998 544.721985 9.997 621.127014 11.121 639.137024 10.635 707.198975 21.429001 708.203979 2.829 757.252014 54.042999 758.255005 7.051 775.262024 29.136999 776.263 2.36 798.281006 1.402 END IONS BEGIN IONS SCANS=1160 PEPMASS=677.271 CHARGE=1 COLLISION_ENERGY=0.0 75.250999 30.046 81.056 69.565002 97.039001 98.116997 107.059998 18.961 133.076004 60.504002 167.033005 274.626007 175.121994 94.365997 189.054001 14.804 193.048996 17.895 195.028 95.237 269.105988 3.391 273.110992 10.03 291.122009 6.72 309.807007 3.254 369.144989 3.32 387.154999 175.315994 423.191986 5.016 428.04599 3.519 465.238007 15.313 END IONS BEGIN IONS SCANS=1161 PEPMASS=677.41602 CHARGE=1 COLLISION_ENERGY=0.0 68.600998 24.677 70.507004 17.860001 71.502998 18.135 75.267998 212.434006 90.672997 25.636 120.966003 467.127014 148.731003 509.30899 173.498001 368.23999 174.042007 15.205 184.712006 13.319 186.634003 13.795 212.496002 13.211 230.160995 12.996 249.376999 14.003 275.776001 11.113 289.102997 11.999 301.213989 50.852001 319.223999 92.377998 364.917999 13.5 369.792999 15.611 393.76001 13.998 397.403992 13.539 399.188995 965.215027 441.73999 13.682 459.010986 15.701 END IONS BEGIN IONS SCANS=1162 PEPMASS=678.23499 CHARGE=1 COLLISION_ENERGY=0.0 67.369003 22.223 75.359001 69.420998 77.984001 23.91 99.349998 21.624001 126.396004 19.783001 156.634003 21.250999 173.498001 421.118988 196.772003 20.094999 242.078003 61.192001 273.05899 30.377001 313.104004 135.770996 319.048004 58.594002 354.131012 52.955002 355.213989 20.497999 376.631989 21.188 END IONS BEGIN IONS SCANS=1163 PEPMASS=682.36401 CHARGE=1 COLLISION_ENERGY=0.0 80.834999 10.474 83.049004 42.664001 96.672997 11.319 123.366997 12.492 147.115997 28.816 148.733002 73.083 173.498001 64.047997 210.658005 9.62 337.02301 102.075996 339.910004 10.218 393.085999 54.521999 469.118011 30.549999 525.179016 90.934998 581.242004 128.589005 637.304016 320.209015 638.85498 10.386 END IONS BEGIN IONS SCANS=1164 PEPMASS=685.27502 CHARGE=1 COLLISION_ENERGY=0.0 78.290001 3.872 83.278999 4.16 84.959 23.323999 87.955002 4.098 115.005997 8.404 141.022003 6.284 159.031998 21.746 173.494995 68.765999 177.042999 20.645 181.085007 21.322001 237.042007 40.824001 255.052994 88.660004 273.063995 35.977001 281.069 36.993999 295.084991 56.083 321.100006 40.611 339.110992 126.266998 357.122009 21.413 385.115997 352.806 435.134003 4.176 437.417999 4.298 451.907013 4.848 472.332001 4.421 END IONS BEGIN IONS SCANS=1165 PEPMASS=688.22498 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 6.578 81.07 23.441 82.907997 7.197 95.084999 24.566999 113.042 11.502 148.733002 78.275002 173.494995 95.047997 177.054001 15.334 193.048996 55.826 206.080994 204.123001 250.057999 340.881012 273.112 88.376999 284.040009 24.681 291.122009 21.349001 296.058014 335.946014 330.04599 141.617004 352.102997 34.410999 364.121002 270.829987 377.123993 8.121 398.109009 130.651993 452.119995 20.607 592.164001 6.736 606.567017 11.098 END IONS BEGIN IONS SCANS=1166 PEPMASS=688.28699 CHARGE=1 COLLISION_ENERGY=0.0 76.474998 24.459999 81.063004 27.136999 95.059998 28.313 148.729004 25.677 167.033005 176.128998 173.498993 31.059 192.065002 34.092999 195.028 51.386002 206.080994 31.621 270.087006 17.127001 271.095001 17.733 284.102997 43.457001 285.110992 38.291 286.118011 155.820007 354.181 46.487999 371.158997 6.671 384.576996 6.142 516.859009 5.703 560.195007 7.045 574.218018 16.306 575.224976 25.834999 576.232971 53.929001 576.445007 6.258 620.221008 10.351 644.296021 102.349998 END IONS BEGIN IONS SCANS=1167 PEPMASS=689.49597 CHARGE=1 COLLISION_ENERGY=0.0 76.610001 35.140999 83.066002 20.573999 95.144997 24.434999 100.890999 20.070999 144.919998 22.087 157.731995 20.486 160.917999 20.919001 173.498993 566.978027 208.464005 19.684 215.759995 22.195 309.273987 22.591999 353.229004 41.481998 383.790009 21.511999 403.502991 22.034 409.253998 23.070999 534.901978 28.414 540.307983 21.584999 540.614014 24.231001 583.690979 22.51 END IONS BEGIN IONS SCANS=1168 PEPMASS=690.30298 CHARGE=1 COLLISION_ENERGY=0.0 76.698997 69.224998 81.07 34.521999 94.052002 25.311001 95.059998 166.863007 167.033005 344.231995 192.065002 37.327999 194.080994 35.979 195.028 103.987999 206.080994 85.181999 284.10199 57.125999 285.109985 53.480999 286.118011 284.205994 288.134003 114.094002 332.123993 70.945999 354.181 184.975006 358.139008 12.553 382.212006 12.143 385.174988 47.519001 400.186005 50.444 426.201996 10.497 468.187988 1.491 476.395996 1.535 498.684998 2.04 516.211975 1.254 518.229004 6.427 562.21698 14.946 574.216003 13.151 575.223999 32.75 576.231995 56.630001 578.249023 10.548 622.237976 26.247 END IONS BEGIN IONS SCANS=1169 PEPMASS=694.46899 CHARGE=1 COLLISION_ENERGY=0.0 67.054001 9.696 69.07 124.330002 93.07 28.549 95.084999 37.672001 121.064003 88.292 123.080002 79.723 151.074997 48.34 173.496994 185.192993 179.070007 1656.472046 245.345001 6.961 247.132004 661.551025 257.654999 3.557 282.141998 0.978 309.605011 0.951 311.162994 3.442 323.28299 1.137 342.661011 1.039 381.769989 4.407 430.312012 1.175 436.471008 4.069 453.605988 3.866 474.67099 4.085 476.128998 1.072 497.45401 1.27 563.335999 1.914 569.583984 4.598 END IONS BEGIN IONS SCANS=1170 PEPMASS=697.32098 CHARGE=1 COLLISION_ENERGY=0.0 72.738998 15.851 77.480003 59.889 79.07 14.116 103.024002 17.091 165.089996 55.924 173.498993 200.011002 179.070007 51.43 203.052002 61.261002 248.643997 15.918 262.027008 15.359 274.779999 18.787001 287.125 29.587 315.128998 18.02 365.118988 110.611 374.75 19.194 381.114014 21.059 382.122986 31.919001 383.130005 47.085999 449.177002 39.737999 451.192993 141.546005 491.61499 15.602 END IONS BEGIN IONS SCANS=1171 PEPMASS=698.5 CHARGE=1 COLLISION_ENERGY=0.0 77.101997 24.607 77.456001 21.577999 91.054001 44.890999 97.130997 21.132999 119.084999 532.611023 148.735001 175.128998 173.498001 154.235992 225.035995 25.816 END IONS BEGIN IONS SCANS=1172 PEPMASS=699.39801 CHARGE=1 COLLISION_ENERGY=0.0 69.762001 11.32 77.709999 13.914 95.084999 17.465 124.936996 93.334 142.947998 169.358994 158.585007 13.087 173.496002 263.541992 187.072006 20.732 199.524002 12.633 203.067993 14.743 222.371994 11.187 258.888 13.403 306.278992 17.82 307.281006 12.569 341.208008 12.418 395.682007 12.03 421.174988 290.446014 END IONS BEGIN IONS SCANS=1173 PEPMASS=702.258 CHARGE=1 COLLISION_ENERGY=0.0 81.07 103.258003 95.084999 112.802002 98.096001 144.552002 113.042 122.058998 123.043999 100.107002 167.033005 305.895996 185.063004 25.374001 193.048996 146.110001 195.028 106.362999 202.089005 675.544983 245.115997 14.108 271.096008 9.337 273.112 35.013 291.122009 72.995003 305.084015 25.66 323.093994 80.250999 343.125 1.886 370.131989 24.915001 378.855011 1.077 412.141998 805.856018 425.899994 1.951 448.394012 0.974 492.20401 50.535999 497.518005 0.521 574.310974 2.639 575.208008 1.049 END IONS BEGIN IONS SCANS=1174 PEPMASS=706.297 CHARGE=1 COLLISION_ENERGY=0.0 76.474998 13.821 81.07 21.662001 94.052002 8.766 95.059998 32.181999 165.054001 8.235 167.033005 179.013 173.496002 30.521999 192.065002 37.750999 195.028 58.792 206.080994 27.993 270.087006 16.934999 271.095001 17.079 284.10199 35.729 285.109985 34.963001 286.118011 186.235001 354.181 46.594002 366.181 2.573 371.160004 4.813 372.167999 1.682 380.196991 3.479 385.175995 3.227 545.215027 4.018 546.223999 4.355 560.200989 8.653 574.21698 19.07 575.224976 22.865 576.232971 50.183998 620.223999 4.628 644.294006 97.470001 END IONS BEGIN IONS SCANS=1175 PEPMASS=709.38098 CHARGE=1 COLLISION_ENERGY=0.0 93.069 34.391998 95.084999 47.555 105.069 30.714001 107.084999 48.453999 119.084999 40.098999 147.115997 58.839001 173.494995 41.641998 201.162994 19.103001 203.179001 21.402 215.179001 15.431 231.138 6.95 339.268005 7.565 349.252014 18.298 367.263 43.261002 385.27301 566.29303 END IONS BEGIN IONS SCANS=1176 PEPMASS=713.27502 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 23.186001 81.07 35.181999 95.084999 64.617996 113.042 40.873001 123.068001 65.763 167.033005 128.087006 173.498001 138.035995 193.048996 48.203999 194.080002 34.879002 206.080002 87.121002 218.080002 92.656998 252.067993 392.125 291.122009 52.598 314.138 17.806999 320.131012 837.992004 331.098999 52.987999 348.126007 336.166992 374.140991 18.016001 423.157013 287.188995 442.20401 51.307999 451.191986 2.36 538.856018 1.137 542.182983 2.84 545.22699 1.296 551.103027 1.198 585.130005 1.156 610.244019 148.600006 END IONS BEGIN IONS SCANS=1177 PEPMASS=713.33099 CHARGE=1 COLLISION_ENERGY=0.0 68.043999 13.872 74.221001 13.726 79.258003 75.885002 80.232002 13.908 104.696999 14.92 135.080002 19.990999 173.496994 858.146973 187.072006 30.643999 217.046005 167.481003 219.061996 88.888 221.078003 140.764999 275.807007 16.971001 285.109009 19.672001 286.615997 12.973 287.123993 13.206 289.140015 33.825001 346.953003 13.279 381.131012 21.447001 397.125 17.856001 399.140015 24.24 401.721008 11.341 465.187988 21.917 467.203003 194.845001 498.078003 15.254 501.088013 13.896 627.013977 16.587 643.789001 19.023001 END IONS BEGIN IONS SCANS=1178 PEPMASS=715.34601 CHARGE=1 COLLISION_ENERGY=0.0 68.935997 9.316 79.482002 97.767998 94.495003 7.387 104.781998 5.924 105.300003 6.217 135.080002 42.286999 173.498001 289.363007 181.085007 102.741997 187.072006 81.476997 203.067001 94.153999 217.046005 126.693001 219.061996 184.636002 285.109009 48.882999 287.125 71.378998 289.140015 17.656 301.104004 55.702 317.626007 6.123 381.130005 20.931999 383.145996 130.427002 397.126007 9.272 399.140015 38.554001 400.128998 40.209 401.156006 93.718002 465.184998 6.942 467.203003 61.311001 469.218994 210.505005 471.171997 7.142 495.575989 7.361 577.203979 27.117001 601.23999 8.705 608.817993 12.629 END IONS BEGIN IONS SCANS=1179 PEPMASS=717.362 CHARGE=1 COLLISION_ENERGY=0.0 68.194 12.662 74.792 11.608 79.707001 91.446999 89.581001 10.403 95.084999 29.658001 102.484001 13.989 148.729996 29.195999 173.496994 426.928009 177.416 10.706 203.067001 79.670998 219.061996 188.947006 287.123993 75.782997 305.557007 11.256 306.278015 193.565994 307.282013 203.725006 313.27301 46.775002 314.276001 16.356001 383.145996 148.763 399.140991 67.438004 401.156006 88.787003 448.204987 9.147 467.203003 16.131001 469.220001 64.252998 576.507996 14.246 579.218994 65.121002 604.138 14.133 631.284973 16.599001 644.281982 12.498 END IONS BEGIN IONS SCANS=1180 PEPMASS=719.33398 CHARGE=1 COLLISION_ENERGY=0.0 80.752998 13.902 89.809998 14.204 131.0 54.799 169.014999 58.277 170.994003 57.513 174.988998 61.978001 185.009995 59.896 189.005005 144.778 225.042007 52.452999 239.057999 25.575001 255.416 15.256 308.295013 39.284 309.298004 51.176998 315.136993 14.053 323.089996 14.103 335.152008 22.537001 337.166992 300.213989 END IONS BEGIN IONS SCANS=1181 PEPMASS=724.51501 CHARGE=0 COLLISION_ENERGY=0.0 90.147003 35.698002 99.555 15.999 114.281998 53.872002 119.083 503.127014 129.054001 30.110001 159.720001 27.615 173.496994 994.856018 188.979996 26.503 209.356003 27.027 232.597 26.323 260.411987 16.271 285.858002 28.975 310.337006 29.003 364.615997 26.046 378.86499 48.318001 404.372009 29.597 461.575012 23.663 607.674011 24.173 END IONS BEGIN IONS SCANS=1182 PEPMASS=726.53003 CHARGE=1 COLLISION_ENERGY=0.0 81.794998 18.82 89.577003 17.737 99.466003 16.879999 119.084999 414.686005 119.787003 17.52 173.496994 408.605011 277.411011 17.207001 384.868988 18.271 413.325989 34.077999 444.006989 18.039 542.893005 18.156 END IONS BEGIN IONS SCANS=1183 PEPMASS=726.53101 CHARGE=1 COLLISION_ENERGY=0.0 71.707001 19.136 91.546997 20.396 109.065002 20.125 119.084999 51.922001 122.774002 20.105 128.798004 23.697001 173.498001 543.710999 222.233994 19.542 224.389999 23.209999 258.013 19.915001 413.325012 43.388 458.589996 21.434999 484.826996 21.872 547.400024 41.801998 548.400024 24.163 564.354004 21.281 635.148987 23.503 670.281982 22.544001 END IONS BEGIN IONS SCANS=1184 PEPMASS=731.341 CHARGE=1 COLLISION_ENERGY=0.0 77.275002 10.842 81.069 84.089996 81.260002 384.453003 95.084999 47.186001 121.064003 65.878998 135.080002 74.210999 151.074997 101.559998 173.496994 1432.562988 181.085007 592.018982 203.067001 187.440002 217.046005 882.070007 221.076996 434.591003 233.041 226.112 277.216003 82.414001 285.109009 622.484985 289.140015 29.91 301.104004 296.424988 339.289001 236.895996 397.125 117.749001 413.119995 107.499001 415.135986 140.363998 465.187012 108.918999 469.217987 19.344999 481.182007 196.992004 483.197998 207.380997 533.703003 4.271 537.14801 5.417 593.197998 70.502998 611.88501 4.431 615.495972 21.98 617.234985 20.775999 633.312012 4.417 636.671021 3.756 END IONS BEGIN IONS SCANS=1185 PEPMASS=735.27698 CHARGE=1 COLLISION_ENERGY=0.0 81.043999 73.753998 81.695999 23.152 83.059998 18.239 95.084999 20.219 111.055 50.720001 155.044998 73.600998 167.033005 225.367004 173.498993 15.591 189.054001 15.788 193.048996 32.168999 195.028 105.602997 259.106995 6.913 273.110992 9.288 291.122009 11.438 311.065002 4.513 317.196014 3.452 353.229004 18.073 381.144012 10.798 401.170013 11.213 405.096985 21.084999 409.139008 13.846 427.148987 20.257999 445.160004 172.199997 455.074005 9.888 495.247986 4.181 522.473022 3.102 671.26001 5.46 689.265991 7.357 699.252991 9.477 END IONS BEGIN IONS SCANS=1186 PEPMASS=736.40698 CHARGE=1 COLLISION_ENERGY=0.0 69.069 42.515999 91.054001 10.673 93.07 10.126 121.064003 25.704 123.080002 27.791 135.080002 22.724001 165.089996 35.152 173.498001 36.143002 179.070007 478.734009 233.153 120.910004 245.684006 5.945 247.132004 130.837997 302.247009 9.343 304.263 8.692 306.278992 15.685 397.201996 5.924 425.520996 7.109 489.115997 5.993 END IONS BEGIN IONS SCANS=1187 PEPMASS=737.29199 CHARGE=1 COLLISION_ENERGY=0.0 81.07 73.449997 81.939003 63.648998 83.059998 15.413 95.084999 23.865 111.055 212.427994 157.059998 268.769989 167.033005 613.789001 173.496994 150.729996 193.048996 12.901 195.028 242.863007 238.772995 7.829 249.789993 7.688 273.06601 13.241 274.446991 8.011 291.122986 7.266 303.044006 7.108 329.575012 6.465 446.164001 12.585 447.177002 217.042999 465.778015 5.624 547.250977 5.211 END IONS BEGIN IONS SCANS=1188 PEPMASS=738.422 CHARGE=1 COLLISION_ENERGY=0.0 69.07 29.306 91.054001 30.530001 95.084999 28.958 107.084999 10.973 121.064003 33.287998 135.080002 121.507004 165.089996 344.149994 173.494995 121.121002 179.070007 407.127991 181.085007 207.664993 195.065002 155.347 233.153 52.362999 236.149002 10.472 247.132004 115.057999 263.127014 50.352001 304.263 34.071999 306.278992 115.997002 315.158997 22.219 335.257996 34.75 337.27301 15.44 426.237 13.925 433.234009 6.488 440.308014 2.626 443.871002 3.617 474.378998 3.391 486.786987 2.699 489.638 2.5 540.231018 2.844 559.880981 4.409 582.179993 2.836 END IONS BEGIN IONS SCANS=1189 PEPMASS=738.508 CHARGE=1 COLLISION_ENERGY=0.0 69.069 28.134001 81.07 87.158997 93.07 45.573002 95.084999 90.051003 98.059998 35.834 148.731003 66.831001 173.496994 481.145996 179.070007 12.745 180.677994 11.817 233.664001 10.039 236.149002 147.647003 239.843994 5.601 243.123001 4.68 247.132004 6.461 250.246002 9.436 304.263 336.391998 306.278015 964.409973 313.273987 15.164 335.257996 237.643997 337.27301 171.863998 377.122009 6.102 426.234985 28.354 433.231995 86.817001 456.368011 8.594 474.377014 35.735001 520.260986 6.573 END IONS BEGIN IONS SCANS=1190 PEPMASS=741.40002 CHARGE=1 COLLISION_ENERGY=0.0 69.07 101.288002 91.054001 8.9 93.07 27.055 95.084999 31.976999 121.064003 65.834999 123.080002 57.598 151.074997 59.582001 165.089996 58.671001 173.5 28.594 177.089996 8.25 179.070007 1185.213013 233.153 85.684998 244.632996 2.413 247.132004 226.694 306.278015 2.868 311.127014 2.512 341.138 15.637 343.153992 2.42 381.265015 2.107 397.200989 2.469 407.746002 2.223 409.200989 13.966 END IONS BEGIN IONS SCANS=1191 PEPMASS=742.539 CHARGE=1 COLLISION_ENERGY=0.0 69.069 57.457001 81.069 48.844002 83.084999 41.902 95.084999 36.159 98.059998 64.664001 148.731995 123.041 173.5 374.14801 174.251999 7.894 175.938004 4.808 230.979004 7.448 262.924011 8.244 298.621002 8.048 306.278015 1090.083984 308.294006 608.169983 337.27301 126.366997 339.289001 329.541992 395.032013 7.908 438.306 5.71 493.776001 5.021 END IONS BEGIN IONS SCANS=1192 PEPMASS=747.32501 CHARGE=1 COLLISION_ENERGY=0.0 81.07 16.278999 83.036003 31.909 84.019997 12.066 95.059998 12.102 148.731003 49.064999 167.033005 113.851997 173.498993 73.447998 192.065002 25.113001 195.028 35.912998 206.080002 27.899 270.087006 16.538 284.10199 33.019001 285.109985 13.429 286.118011 137.764999 312.132996 19.492001 354.179993 109.412003 380.196014 12.5 385.174988 11.263 388.904999 9.853 412.388 12.541 499.679993 11.823 546.468018 9.695 547.588989 11.108 575.223022 24.339001 576.231018 51.245998 644.294983 106.904999 END IONS BEGIN IONS SCANS=1193 PEPMASS=754.41699 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 15.145 109.064003 130.141998 121.064003 135.518005 135.080002 162.182999 151.074997 279.985992 173.496994 273.087006 181.085007 2459.610107 195.065002 803.468994 233.153 2.732 249.147995 10.536 263.127014 288.532013 301.143005 23.538 306.278992 90.016998 320.257996 36.403999 330.591003 1.979 336.730988 3.823 362.016998 1.944 392.04599 4.021 453.596008 2.978 499.863007 2.123 582.859985 3.442 END IONS BEGIN IONS SCANS=1194 PEPMASS=754.48999 CHARGE=1 COLLISION_ENERGY=0.0 70.065002 44.398998 88.074997 118.127998 106.085999 747.802979 148.733002 7.352 173.498001 16.99 179.070007 22.613001 247.132004 11.869 303.919006 2.926 306.278015 10.33 320.259003 6.607 321.255005 2.608 337.272003 3.091 342.360992 2.41 519.153015 2.874 END IONS BEGIN IONS SCANS=1195 PEPMASS=761.34003 CHARGE=1 COLLISION_ENERGY=0.0 84.592003 22.742001 87.593002 10.59 96.072998 12.194 106.648003 11.455 110.070999 16.02 167.033005 31.365999 173.498001 194.216995 179.070007 14.52 220.095993 374.980011 248.091003 15.126 288.158997 257.48999 288.928009 12.195 321.257996 11.333 400.187012 15.772 END IONS BEGIN IONS SCANS=1196 PEPMASS=763.31897 CHARGE=1 COLLISION_ENERGY=0.0 72.615997 14.588 77.834999 13.127 81.069 21.913 90.847 15.134 110.070999 85.655998 148.731995 74.833 167.033005 163.145996 173.5 86.617996 195.028 52.828999 206.080002 95.017998 232.059998 72.579002 259.924011 15.979 273.519012 13.064 278.661987 15.86 286.118011 18.452 341.122986 24.775 353.095001 15.502 387.128998 45.722 400.186005 29.697001 547.30603 13.226 635.247986 14.207 677.244019 98.077003 END IONS BEGIN IONS SCANS=1197 PEPMASS=766.36603 CHARGE=2 COLLISION_ENERGY=0.0 95.084999 7.038 98.974998 24.919001 116.985001 7.976 173.496002 162.518997 181.848007 9.984 195.065002 29.322001 207.031998 27.907 225.042999 44.291 233.210007 10.458 249.042999 17.58 267.053009 17.427999 305.122009 10.856 311.042999 27.351 339.153015 26.804001 364.178986 10.988 373.184998 28.099001 405.209991 18.660999 406.171997 11.596 423.221985 34.952999 443.101013 20.655001 470.213013 35.352001 483.242004 20.473 495.23999 28.065001 501.251007 25.120001 504.244995 193.600006 519.263 18.782 659.289001 18.062 675.148987 9.649 677.299988 12.304 696.945984 10.882 745.361023 48.805 842.827026 11.508 END IONS BEGIN IONS SCANS=1198 PEPMASS=777.33502 CHARGE=1 COLLISION_ENERGY=0.0 81.07 8.474 86.370003 60.007999 95.059998 4.633 101.651001 9.905 110.070999 77.829002 167.033005 123.324997 173.496994 187.052994 179.070007 42.16 206.080002 66.106003 218.080002 217.634995 236.089996 516.685974 246.074997 107.865997 264.085999 26.995001 286.118988 12.073 304.153992 322.403015 312.132996 4.033 314.138 47.905998 332.148987 10.022 385.173004 3.675 400.184998 31.176001 401.144989 32.089001 426.158997 8.917 446.191986 14.75 454.548004 3.114 477.833008 3.372 525.901978 3.401 539.61499 8.658 605.453003 3.096 691.257019 21.653 END IONS BEGIN IONS SCANS=1199 PEPMASS=781.39301 CHARGE=1 COLLISION_ENERGY=0.0 74.813004 21.577999 77.246002 22.49 86.820999 123.827003 146.391998 27.697001 148.731995 174.988007 173.496994 153.632996 217.046005 61.264999 231.988998 26.145 285.109009 42.490002 289.140015 57.855999 359.885986 23.591999 376.354004 30.707001 381.130005 44.348 426.248993 29.427 449.36499 24.240999 535.265991 107.863998 560.971985 27.854 END IONS BEGIN IONS SCANS=1200 PEPMASS=783.40802 CHARGE=1 COLLISION_ENERGY=0.0 76.594002 25.632 80.627998 32.116001 85.235001 33.639 85.859001 32.424 89.319 31.733 94.803001 33.712002 142.373993 31.250999 165.089996 134.904007 173.496994 1258.32605 235.981003 28.106001 242.826996 33.209999 281.812988 19.461 328.832001 41.998001 342.820007 29.886999 410.696014 31.297001 494.834015 28.441 509.160004 28.457001 531.138 26.274 580.554016 33.192001 END IONS BEGIN IONS SCANS=1201 PEPMASS=783.40802 CHARGE=1 COLLISION_ENERGY=0.0 77.379997 28.014999 87.044998 31.589001 105.902 25.240999 138.617996 31.221001 147.378006 27.301001 173.498001 496.712006 201.052002 47.558998 217.044998 37.758999 219.061996 77.887001 287.123993 46.268002 383.145996 46.261002 451.208008 34.046001 537.281982 70.141998 END IONS BEGIN IONS SCANS=1202 PEPMASS=787.35602 CHARGE=1 COLLISION_ENERGY=0.0 81.07 32.810001 87.484001 68.750999 94.052002 30.002001 95.059998 46.813999 167.033005 363.942993 173.496994 77.526001 192.065002 59.085999 195.028 142.477997 206.080994 37.562 256.106995 24.403999 270.087006 67.100998 284.10199 132.123993 285.109985 126.861 286.118011 298.459015 312.134003 45.358002 354.181 262.506989 380.196991 18.104 385.177002 5.454 396.191986 4.774 400.187012 4.064 459.167999 1.251 461.540009 0.761 516.213013 4.998 546.223022 3.505 560.21698 21.511999 574.21698 63.207001 575.224976 181.873993 576.232971 114.641998 628.299988 25.434 636.278015 1.38 644.296021 597.544983 672.289978 105.593002 END IONS BEGIN IONS SCANS=1203 PEPMASS=789.37097 CHARGE=1 COLLISION_ENERGY=0.0 76.819 9.26 81.07 8.142 87.708 40.59 89.126999 3.734 95.059998 18.771999 167.033005 76.353996 173.496002 211.292999 192.065002 34.951 194.080002 97.871002 206.080002 69.610001 248.126999 590.499023 284.10199 11.304 285.109985 17.174 286.118011 47.229 316.190002 472.984985 344.184998 31.098 354.179993 47.972 385.173004 6.923 400.186005 4.521 446.191986 5.926 449.347992 6.304 489.989014 5.791 540.356018 11.676 569.825012 9.769 574.218018 10.421 575.224976 22.562 576.231995 30.577 610.695007 10.299 END IONS BEGIN IONS SCANS=1204 PEPMASS=791.35101 CHARGE=1 COLLISION_ENERGY=0.0 74.253998 10.861 80.957001 10.904 87.928001 28.934 95.059998 13.726 151.074997 28.77 165.054001 58.93 167.033005 59.146999 173.494995 90.693001 176.070999 20.948999 206.080002 65.806999 232.095993 114.82 250.106003 231.445007 260.091003 30.235001 274.143005 22.190001 318.169006 152.792999 346.164001 22.360001 408.970001 11.533 446.19101 25.900999 END IONS BEGIN IONS SCANS=1205 PEPMASS=794.448 CHARGE=1 COLLISION_ENERGY=0.0 83.013 7.18 109.064003 55.838001 121.064003 81.077003 135.080002 86.763 151.074997 124.311996 153.089996 93.842003 173.496994 114.712997 179.070007 90.831001 181.085007 1146.292969 233.153 25.402 247.132004 25.041 269.117004 2.661 299.128998 2.402 301.143005 42.299 315.158997 14.02 344.348999 4.103 369.207001 10.392 372.179993 2.164 411.21701 4.332 420.345001 5.26 477.117004 3.396 END IONS BEGIN IONS SCANS=1206 PEPMASS=795.46802 CHARGE=1 COLLISION_ENERGY=0.0 81.07 19.747 93.07 18.289 95.084999 19.722 107.084999 20.417999 135.080002 19.561001 151.074997 29.77 165.091003 57.073002 203.106003 52.437 215.106003 102.793999 217.121994 64.542999 229.121994 50.129002 231.136993 27.580999 257.153015 23.988001 353.247009 5.025 363.231995 2.898 365.247986 4.701 377.247009 3.436 379.190002 3.341 381.205994 6.961 449.269012 1.425 461.269012 1.363 499.320007 14.055 517.330994 38.983002 529.330994 40.847 535.341003 52.018002 547.341003 110.051003 565.35199 93.146004 597.393005 6.111 615.403992 17.964001 633.414001 17.919001 666.435974 0.415 679.382019 0.744 709.393005 3.702 727.401978 37.294998 END IONS BEGIN IONS SCANS=1207 PEPMASS=797.388 CHARGE=1 COLLISION_ENERGY=0.0 71.872002 24.209 72.071999 23.792999 74.834 17.049 75.531998 17.997999 88.612999 249.417007 99.342003 32.449001 148.731003 239.876007 173.496994 2822.064941 179.070007 154.373001 181.085007 218.322998 187.072006 209.453995 217.046005 799.307007 285.109009 341.188995 287.123993 192.347 289.140015 400.484985 301.104004 351.704987 301.415985 9.514 305.13501 86.952003 377.071014 9.07 381.130005 240.570999 396.04599 9.053 397.123993 50.320999 398.131989 27.07 457.140991 44.384998 465.187012 56.806999 466.194 36.054001 467.20401 79.827003 479.165985 271.660004 535.267029 94.852997 551.26001 172.158005 557.236023 14.391 566.780029 10.948 569.927002 6.023 627.202026 6.906 629.809998 11.509 643.249023 40.166 655.646973 12.24 687.223999 3.936 718.05603 6.379 728.315002 44.442001 END IONS BEGIN IONS SCANS=1208 PEPMASS=797.38898 CHARGE=0 COLLISION_ENERGY=0.0 76.824997 35.643002 88.598999 105.194 109.649002 38.613998 129.429993 40.676998 130.806 85.014999 173.496994 246.988998 181.085007 82.059998 212.167999 47.432999 217.046005 110.436996 230.662994 39.709 250.957993 38.941002 275.32901 39.703999 551.262024 48.293999 642.330017 41.289001 END IONS BEGIN IONS SCANS=1209 PEPMASS=799.40302 CHARGE=1 COLLISION_ENERGY=0.0 88.820999 360.993011 89.043999 25.551001 121.064003 116.305 151.074997 197.723999 153.089996 78.347 173.496002 525.619019 181.085007 1150.968994 203.067001 146.983002 217.046005 633.788025 221.078003 102.783997 233.041 161.839005 285.109009 458.347992 286.112 14.226 287.125 51.926998 289.140015 274.243988 301.104004 196.108994 303.119995 11.77 395.109985 47.676998 396.117004 10.265 397.125 99.407997 399.140991 23.429001 413.119995 50.080002 415.135986 57.77 465.187988 123.150002 467.197998 29.583 481.182007 76.356003 483.197998 80.855003 533.25 57.412998 549.244995 73.196999 551.26001 104.808998 553.267029 8.699 593.197998 62.826 616.22699 8.513 617.234009 12.414 645.265015 21.204 661.26001 90.75 685.296021 81.934998 713.328979 25.481001 730.330994 50.249001 731.336975 6.728 END IONS BEGIN IONS SCANS=1210 PEPMASS=799.40399 CHARGE=1 COLLISION_ENERGY=0.0 100.183998 25.6 116.822998 26.382 135.080002 30.669001 173.494995 373.187988 181.085007 92.092003 203.067001 48.117001 217.046005 178.102005 221.076996 66.544998 285.109009 64.932999 289.140991 37.564999 292.605988 29.674 632.765991 27.132 END IONS BEGIN IONS SCANS=1211 PEPMASS=803.34998 CHARGE=1 COLLISION_ENERGY=0.0 81.069 13.229 86.397003 8.891 87.260002 38.938999 90.378998 9.85 111.043999 12.718 161.326004 12.324 167.033005 102.466003 173.496002 86.290001 195.028 30.483999 241.084 14.239 257.091003 18.333 269.07901 40.491001 284.10199 282.609985 286.117004 57.679001 313.444 11.559 352.164001 16.736 427.161011 46.335999 494.867004 9.873 508.466003 10.904 574.21698 53.588001 576.232971 39.594002 695.059998 14.551 717.275024 68.318001 END IONS BEGIN IONS SCANS=1212 PEPMASS=803.38702 CHARGE=1 COLLISION_ENERGY=0.0 75.677002 3.724 81.07 5.812 89.264999 92.087997 94.669998 2.786 95.059998 18.025 110.070999 27.785 167.033005 86.657997 173.498001 85.603996 179.057007 39.660999 194.080994 437.201996 206.080994 651.684998 220.095993 62.773998 261.13501 32.495998 262.143005 1149.878052 274.143005 50.160999 286.118011 14.062 290.138 2.92 330.205994 950.546997 354.181 10.549 358.200989 93.844002 385.174988 7.736 387.154999 3.527 400.186005 24.591999 446.191986 20.033001 471.221985 3.099 513.270996 0.734 523.335999 3.673 562.960999 0.557 573.927979 0.539 575.224976 5.856 576.234009 5.362 626.325989 3.614 643.27301 3.791 644.294983 16.488001 672.294006 0.702 673.320984 5.324 734.312988 3.614 735.322021 7.362 741.383972 0.613 END IONS BEGIN IONS SCANS=1213 PEPMASS=804.46899 CHARGE=1 COLLISION_ENERGY=0.0 82.574997 2.772 91.054001 4.721 95.084999 7.446 121.065002 11.916 123.080002 15.471 165.089996 40.500999 173.496002 68.714996 179.070007 591.429016 181.085007 11.232 233.153 106.800003 247.132004 121.299004 274.178986 3.236 285.221008 2.877 336.362 2.844 337.872009 3.192 338.856995 2.786 693.04303 2.763 END IONS BEGIN IONS SCANS=1214 PEPMASS=806.48401 CHARGE=1 COLLISION_ENERGY=0.0 93.220001 14.593 94.169998 14.394 101.339996 15.366 123.080002 20.628 165.089996 26.362 173.496002 377.101013 179.070007 201.447006 181.085007 59.738998 233.153 104.527 235.378998 15.345 247.132004 62.588001 270.977997 16.768 284.138 18.201 321.799011 15.656 574.883972 16.725 578.078003 20.562 END IONS BEGIN IONS SCANS=1215 PEPMASS=810.44299 CHARGE=1 COLLISION_ENERGY=0.0 85.064003 34.577 121.064003 24.921 151.074997 37.495998 165.089996 36.139999 173.498993 53.667 179.070007 124.402 181.085007 327.23999 233.153 54.104 247.132996 18.666 263.127014 18.688999 265.143005 173.764008 267.433014 7.831 281.138 22.750999 324.562988 8.591 367.188995 8.16 385.200012 10.679 440.022003 8.649 END IONS BEGIN IONS SCANS=1216 PEPMASS=811.367 CHARGE=1 COLLISION_ENERGY=0.0 79.575996 21.039 81.456001 15.616 90.152 41.650002 90.796997 15.356 98.864998 17.995001 107.313004 16.056999 148.733002 121.425003 173.496994 669.499023 179.070007 71.858002 181.085007 95.639999 203.067001 31.558001 217.046005 105.541 221.078003 26.620001 285.109009 69.581001 301.104004 43.167999 307.167999 15.608 310.48999 17.124001 319.11499 76.125 414.962006 17.500999 477.148987 19.778999 481.183014 28.15 535.265991 34.814999 561.205994 22.825001 563.224976 15.895 565.23999 250.636002 565.606995 21.087999 601.291992 23.362 END IONS BEGIN IONS SCANS=1217 PEPMASS=813.383 CHARGE=0 COLLISION_ENERGY=0.0 73.872002 23.900999 76.292 22.235001 90.375 22.302 92.399002 17.25 123.041 25.059999 148.731003 100.947998 173.498001 800.817017 179.069 104.799004 181.085007 253.050995 203.067001 41.799 217.046005 161.587006 258.626007 17.316 285.109009 74.293999 301.104004 74.843002 303.119995 53.466 321.130005 39.242001 353.415985 48.582001 367.35199 18.496 392.690002 15.703 406.332001 5.672 470.511993 14.173 472.195007 13.145 479.167999 14.601 482.19101 58.241001 483.196991 17.691999 535.265015 21.547001 543.177979 12.175 551.258972 12.861 567.255005 626.731995 696.051025 17.181999 END IONS BEGIN IONS SCANS=1218 PEPMASS=815.39801 CHARGE=1 COLLISION_ENERGY=0.0 73.948997 12.082 78.535004 10.974 85.064003 91.273003 90.598999 1004.31897 121.064003 120.612 135.080002 185.960007 151.074997 384.20401 173.496994 3861.477051 181.085007 2708.475098 203.067001 479.903015 217.046005 1429.290039 221.076996 100.870003 233.041 391.596985 285.109009 886.692993 287.125 147.712997 289.140015 417.403015 301.104004 677.377991 303.118988 105.885002 305.13501 614.098022 381.130005 10.899 397.125 53.417999 408.019989 1.244 413.119995 45.519001 415.131989 83.709999 465.184998 128.072998 467.203003 7.845 481.182007 469.881012 483.197998 96.972 535.265991 93.328003 549.244995 341.325012 565.239014 164.261002 567.255005 63.956001 569.276001 117.616997 593.197021 30.785 661.262024 44.386002 663.23999 28.122 685.294983 1.481 719.465027 0.868 729.322998 54.410999 731.302979 13.135 746.325989 1.376 747.700989 0.692 END IONS BEGIN IONS SCANS=1219 PEPMASS=817.414 CHARGE=1 COLLISION_ENERGY=0.0 73.044998 10.788 84.014999 9.618 88.499001 10.444 90.030998 7.273 90.823997 125.806 165.089996 89.403 173.496994 525.192993 181.085007 106.841003 203.067001 88.606003 217.046005 111.583 219.061996 30.544001 279.496002 10.615 285.109009 79.066002 289.140015 46.310001 305.134003 15.131 307.5 12.686 361.753998 12.53 369.436005 12.774 397.123993 10.219 398.131989 16.864 481.182007 35.227001 483.196991 72.889999 493.971008 12.606 498.186005 57.299999 499.192993 161.621002 501.207001 64.095001 551.257996 70.392998 567.255005 50.101002 569.270996 15.936 571.289001 9.599 594.017029 12.45 618.049988 15.728 674.14502 10.967 679.271973 21.780001 END IONS BEGIN IONS SCANS=1220 PEPMASS=818.362 CHARGE=1 COLLISION_ENERGY=0.0 81.069 11.001 89.251999 7.752 90.929001 27.636 94.052002 11.924 95.059998 15.72 167.033005 103.745003 173.496002 143.679001 192.065002 19.370001 194.080002 20.488001 195.028 35.027 256.106995 9.554 262.143005 12.356 270.087006 16.586 284.10199 34.556999 285.109985 39.410999 286.118011 124.190002 312.134003 23.202 354.179993 72.620003 365.40799 8.27 380.196991 10.274 574.21698 10.428 575.223999 44.342999 576.232971 43.771999 644.294983 128.281998 672.289978 13.952 690.297974 11.862 END IONS BEGIN IONS SCANS=1221 PEPMASS=819.34497 CHARGE=1 COLLISION_ENERGY=0.0 73.443001 6.627 89.068001 6.839 91.037003 18.049999 91.794998 7.706 95.059998 8.691 110.070999 29.212 167.033005 50.546001 173.498993 109.230003 194.080002 18.973 195.028 16.056999 232.095993 274.414001 260.091003 17.155001 278.10199 51.023998 300.158997 194.024994 306.096008 10.49 328.153015 13.261 342.360992 6.579 346.164001 74.924004 400.186005 17.875 446.191986 37.609001 453.673004 6.893 463.64801 6.927 512.460999 9.662 532.541992 7.232 END IONS BEGIN IONS SCANS=1222 PEPMASS=819.38098 CHARGE=1 COLLISION_ENERGY=0.0 81.07 14.939 86.096001 15.06 89.041 38.695 93.044998 11.089 110.070999 62.936001 167.033005 160.854004 173.5 138.610992 193.048996 38.716 195.028 43.450001 260.127014 136.669006 262.143005 11.653 264.960999 12.065 284.10199 15.044 286.118011 87.504997 330.106995 10.837 397.187988 13.46 399.199005 10.42 400.186005 57.527 423.233002 10.551 443.191986 42.626999 576.232971 12.614 733.304993 54.676998 END IONS BEGIN IONS SCANS=1223 PEPMASS=820.46301 CHARGE=1 COLLISION_ENERGY=0.0 74.466003 11.972 85.046997 72.977997 91.054001 36.571999 95.084999 58.374001 121.059998 113.138 123.080002 137.757996 173.498001 699.880981 179.070007 2536.416016 181.085007 312.098999 217.121994 235.223007 233.154007 225.063004 247.132004 631.231995 249.147995 54.637001 263.127014 312.77301 281.131012 4.495 321.221985 4.279 325.326996 4.833 355.584991 4.209 371.080994 3.979 389.869995 4.095 409.395996 4.263 428.69101 4.35 434.610992 5.979 473.859009 6.333 479.894989 5.177 509.252991 68.498001 532.288025 4.554 549.046021 5.721 570.36499 4.802 580.458984 4.874 630.405029 5.006 END IONS BEGIN IONS SCANS=1224 PEPMASS=821.396 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 12.639 85.028 16.242001 91.054001 42.18 107.084999 12.004 135.080002 155.703995 151.074997 153.748001 165.089996 793.435974 173.494003 65.735001 179.070007 125.667999 181.085007 234.572998 231.136993 75.127998 233.153 84.672997 253.839996 7.738 255.330002 9.813 297.184998 3.401 313.143005 4.362 315.158997 2.752 331.118988 12.577 381.205994 4.762 383.145996 13.764 393.205994 5.608 395.221985 4.981 411.216003 3.562 449.269012 2.208 461.269012 4.268 463.283997 1.523 479.278992 4.477 505.205994 0.603 573.182983 48.709999 621.994995 0.215 638.140015 10.599 641.33197 2.16 649.004028 0.326 696.72998 11.032 703.036011 12.841 END IONS BEGIN IONS SCANS=1225 PEPMASS=821.46698 CHARGE=1 COLLISION_ENERGY=0.0 95.049004 11.835 121.064003 20.611 123.080002 20.357 173.498001 66.461998 179.070007 364.075989 180.072998 85.459999 217.121994 44.744999 247.132004 170.425995 248.136002 93.93 249.147995 16.768 263.127991 10.59 359.60199 7.696 361.050995 8.172 444.645996 7.161 509.255005 24.0 END IONS BEGIN IONS SCANS=1226 PEPMASS=822.479 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 24.302999 83.012001 34.193001 109.064003 179.891998 121.064003 244.423004 123.080002 174.473007 135.080002 250.673004 151.074997 410.130005 153.089996 257.997009 181.085007 3981.673096 231.138 2.619 233.153 28.899 247.132004 37.534 249.147995 47.648998 290.174011 14.601 299.127014 2.716 301.143005 54.004002 315.158997 7.906 352.321014 1.54 369.205994 14.676 399.216003 1.328 404.415985 1.069 411.216003 5.174 422.712006 0.621 426.476013 0.54 496.994995 0.966 540.273987 0.486 548.171021 0.497 555.296021 1.716 572.112 1.059 580.338013 0.139 673.062012 0.222 END IONS BEGIN IONS SCANS=1227 PEPMASS=825.383 CHARGE=1 COLLISION_ENERGY=0.0 85.917 17.667999 87.428001 14.002 91.709999 46.838001 113.851997 21.673 148.731003 132.246002 173.494995 237.947006 179.070007 153.445007 181.085007 138.151993 219.061996 29.042 230.835007 38.425999 287.125 57.931 305.391998 24.989 313.104004 180.380997 329.098999 134.550995 331.115997 67.199997 360.220001 21.422001 465.187012 24.17 493.182007 31.628 511.192993 22.555 535.265991 13.594 579.255981 427.738007 592.744019 28.844 END IONS BEGIN IONS SCANS=1228 PEPMASS=827.54199 CHARGE=1 COLLISION_ENERGY=0.0 77.346001 2.167 82.639 2.171 95.803001 2.331 106.316002 7.644 173.494995 38.014 199.270996 2.695 407.256989 2.826 425.265015 928.445007 443.276001 5.029 446.109009 2.366 466.290009 3.511 529.914978 2.801 END IONS BEGIN IONS SCANS=1229 PEPMASS=831.39301 CHARGE=1 COLLISION_ENERGY=0.0 77.287003 11.305 84.018997 15.042 92.378998 18.048 109.064003 15.185 121.064003 16.055 123.080002 23.077999 151.074997 61.083 173.496994 513.836975 181.085007 466.752991 182.089005 20.853001 203.067001 61.094002 217.046005 64.574997 218.539993 7.646 242.494995 7.176 285.108002 68.138 303.118988 202.645004 311.061005 16.936001 321.130005 90.115997 345.96701 17.48 439.171997 9.069 465.187012 8.819 533.25 111.565002 551.265991 8.703 565.241028 130.399002 END IONS BEGIN IONS SCANS=1230 PEPMASS=833.409 CHARGE=1 COLLISION_ENERGY=0.0 73.139 16.669001 74.253998 10.952 80.226997 10.156 91.653 15.287 92.600998 180.824997 148.729996 17.271999 151.074997 21.688 173.496994 1007.150024 181.085007 306.22699 203.067001 132.828995 217.046005 252.873001 221.076996 61.299999 283.153015 69.306999 285.109009 206.179993 289.140015 21.559 301.104004 40.605999 305.13501 50.849998 323.145996 191.007004 400.19101 10.138 412.674011 8.872 415.135986 18.174 429.613007 11.931 470.328003 11.464 474.149994 11.432 481.181 16.421 483.199005 21.285999 499.192993 32.060001 541.416016 11.797 551.260986 12.077 583.249023 16.124001 588.028992 10.014 602.979004 10.714 759.036011 12.652 END IONS BEGIN IONS SCANS=1231 PEPMASS=836.45801 CHARGE=1 COLLISION_ENERGY=0.0 85.064003 12.56 91.054001 14.555 95.084999 19.868999 101.058998 44.851002 121.064003 30.437 165.089996 33.264999 173.494003 58.747002 179.070007 341.135986 181.085007 42.868999 233.153 72.831001 247.132004 76.987999 263.127014 74.259003 279.122009 88.030998 389.296997 8.964 405.153015 9.423 525.244995 13.489 748.780029 10.389 755.057983 10.095 END IONS BEGIN IONS SCANS=1232 PEPMASS=837.37 CHARGE=1 COLLISION_ENERGY=0.0 75.579002 16.139999 91.054001 68.751999 105.07 21.874001 107.126999 18.124001 167.033005 33.578999 173.496994 168.839996 179.069 24.722 189.505997 21.577999 204.516998 18.577 233.845001 19.027 296.127991 332.981995 364.190002 236.604004 467.661011 19.200001 END IONS BEGIN IONS SCANS=1233 PEPMASS=838.414 CHARGE=1 COLLISION_ENERGY=0.0 73.366997 33.098999 89.475998 31.749001 93.155998 37.460999 97.511002 31.833 122.996002 37.106998 148.731995 229.751007 173.498001 209.959 181.085007 38.407001 217.046005 55.077999 260.088013 54.543999 318.346985 34.512001 328.152008 62.185001 332.05899 33.796001 397.597992 34.605 424.334015 41.019001 455.98999 34.896 END IONS BEGIN IONS SCANS=1234 PEPMASS=838.474 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 40.939999 85.064003 163.496994 109.064003 261.0 121.064003 451.648987 135.080002 496.61499 151.074997 701.387024 173.496994 636.666992 179.070007 695.442017 181.085007 7230.76416 233.153 110.425003 247.132004 148.994003 249.147995 65.236 263.127014 92.112999 265.143005 1006.690979 281.138 82.703003 301.143005 36.34 357.162994 4.033 367.190002 20.445 385.201996 23.656 399.213989 0.512 415.209991 0.407 467.178986 0.845 471.549988 0.938 484.399994 0.519 485.179993 0.433 527.26001 2.057 540.213989 0.524 548.143982 0.335 556.906982 0.726 590.857971 0.549 594.171997 0.483 655.823975 0.427 664.77301 0.657 679.853027 0.24 690.736023 0.272 699.458008 0.476 END IONS BEGIN IONS SCANS=1235 PEPMASS=840.48901 CHARGE=1 COLLISION_ENERGY=0.0 91.054001 16.603001 107.084999 17.729 121.064003 24.676001 135.080002 76.125 151.074997 43.639999 153.091003 29.916 165.091003 160.550995 179.070007 78.193001 181.085007 251.684006 233.153 67.515999 244.822998 7.631 247.132004 17.183001 267.158997 127.434998 284.356995 7.562 310.118988 8.904 311.127991 7.007 341.138 16.514999 401.498993 6.042 443.205994 27.782 END IONS BEGIN IONS SCANS=1236 PEPMASS=841.37799 CHARGE=1 COLLISION_ENERGY=0.0 79.100998 20.774 93.485001 94.903 109.064003 57.994999 123.080002 62.237 148.731995 247.382004 151.074997 85.918999 173.498001 437.132996 181.085007 691.830994 217.039001 199.237 233.041 68.827003 256.303009 16.787001 285.109009 194.964005 292.571014 14.1 301.104004 75.333 313.104004 202.018997 331.114014 174.490997 373.744995 18.028999 435.011993 7.602 495.078003 7.478 533.25 15.883 551.260986 9.374 575.221985 132.826996 579.255005 59.358002 END IONS BEGIN IONS SCANS=1237 PEPMASS=842.57703 CHARGE=0 COLLISION_ENERGY=0.0 75.297997 30.052 77.555 33.729 85.202003 26.656 148.731003 255.781006 151.494003 36.094002 173.496002 209.488998 215.072998 31.091 271.895996 36.055 278.247986 97.891998 280.261993 36.061001 315.59201 34.348999 324.877014 37.450001 335.64801 29.273001 414.700989 39.431999 456.360992 29.643999 465.289001 36.952999 END IONS BEGIN IONS SCANS=1238 PEPMASS=843.19598 CHARGE=1 COLLISION_ENERGY=0.0 116.362 2.884 148.731995 26.829 173.494003 17.393 191.029999 6.051 245.362 3.596 263.756989 3.507 266.984009 3.877 305.123993 3.91 313.102997 139.923996 361.106995 12.424 389.102997 6.973 415.080994 20.974001 433.09201 716.322021 451.10199 5.229 559.215027 4.722 603.208008 8.371 621.21698 11.995 705.184021 5.019 END IONS BEGIN IONS SCANS=1239 PEPMASS=844.37701 CHARGE=1 COLLISION_ENERGY=0.0 77.204002 5.597 82.509003 4.283 93.819 43.261002 95.529999 2.993 95.706001 4.71 110.070999 47.162998 163.061996 25.141001 167.033005 69.454002 173.496994 155.742004 195.028 35.092999 206.080994 691.726013 234.074997 50.098 253.804001 5.229 274.143005 516.426025 302.138 50.751999 312.122986 11.699 343.138 10.276 371.13501 13.524 380.184998 16.01 400.186005 129.953003 446.191986 22.604 512.213989 3.794 553.978027 4.415 648.827026 5.425 729.312012 42.007 747.320007 26.983999 END IONS BEGIN IONS SCANS=1240 PEPMASS=847.22699 CHARGE=1 COLLISION_ENERGY=0.0 81.07 1.279 82.640999 1.062 95.084999 4.601 108.777 4.45 144.992004 3.691 167.033005 2.636 173.496002 32.868 191.031006 3.889 217.009995 1.438 249.059998 3.308 269.114014 3.721 305.122986 10.061 313.104004 75.584999 331.10199 3.914 349.113007 7.734 373.108002 18.98 389.10199 56.324001 435.106995 735.669983 453.106995 8.63 515.229004 1.298 603.20697 8.811 621.218018 8.894 END IONS BEGIN IONS SCANS=1241 PEPMASS=853.36499 CHARGE=1 COLLISION_ENERGY=0.0 74.492996 10.605 83.809998 12.633 94.817001 12.896 107.049004 48.348 110.070999 11.992 121.064003 32.210999 167.033005 21.701 173.496994 126.666 192.065002 77.438004 195.028 19.709999 206.080002 32.346001 234.472 11.789 297.100006 12.231 308.54599 11.667 312.122009 272.164001 362.632996 13.72 380.184998 223.962997 409.041992 12.175 450.259003 11.581 494.160004 12.492 517.781006 11.673 END IONS BEGIN IONS SCANS=1242 PEPMASS=853.45001 CHARGE=1 COLLISION_ENERGY=0.0 84.125 19.173 86.844002 18.341 114.749001 20.806 148.731995 128.539001 173.498993 88.764999 313.104004 358.855988 462.489014 19.669001 522.710999 19.208 559.22998 306.330994 599.018982 20.311001 END IONS BEGIN IONS SCANS=1243 PEPMASS=853.56097 CHARGE=1 COLLISION_ENERGY=0.0 93.069 55.167999 95.084999 49.604 105.069 54.361 107.084999 57.331001 121.100998 52.771 159.115997 35.549999 173.498001 110.386002 199.147003 24.201 269.190002 10.106 281.188995 10.369 295.204987 8.951 327.231995 9.061 349.252014 18.148001 365.246002 14.764 367.263 30.851 421.309998 7.713 425.266998 9.58 433.309998 9.851 445.309998 8.972 447.325012 9.906 479.315002 9.721 481.329987 12.432 505.329987 10.35 507.346008 24.799 574.375977 5.386 583.450989 5.416 597.392029 4.834 687.513977 4.933 707.322021 3.917 715.507996 26.752001 733.517029 80.501999 751.530029 6.591 775.526978 49.365002 793.538025 155.356003 END IONS BEGIN IONS SCANS=1244 PEPMASS=854.46899 CHARGE=1 COLLISION_ENERGY=0.0 85.065002 10.434 101.058998 64.556999 109.064003 76.681 121.064003 103.413002 135.080002 121.389999 151.074997 150.925995 173.498993 317.631012 179.070007 140.113998 181.085007 1341.595947 233.153 41.433998 247.132004 17.728001 263.127014 73.584999 265.143005 51.623001 279.122009 18.191999 281.138 364.346985 340.225006 4.286 369.821014 3.634 380.212006 4.047 395.290009 3.81 395.850006 3.661 401.197998 3.679 409.23999 3.551 END IONS BEGIN IONS SCANS=1245 PEPMASS=857.41699 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 8.315 85.028 10.845 91.054001 11.63 107.084999 16.455999 121.064003 21.125 135.080002 68.416 151.074997 65.699997 165.089996 249.610001 173.498001 71.501999 179.070007 124.810997 181.085007 195.863007 231.138 6.635 233.153 29.983999 241.121994 4.454 247.132004 21.586 299.127014 6.84 301.143005 38.851002 313.143005 6.693 315.158997 9.773 341.122009 7.411 369.204987 8.162 381.207001 2.823 411.21701 6.28 437.266998 3.045 451.195007 3.189 END IONS BEGIN IONS SCANS=1246 PEPMASS=860.37097 CHARGE=1 COLLISION_ENERGY=0.0 78.609001 10.209 93.596001 39.272999 110.070999 37.055 167.033005 102.352997 173.498993 211.141006 195.028 52.626999 206.080002 107.404999 232.059998 42.095001 286.039001 10.353 289.394989 9.797 289.75 9.597 341.123993 21.943001 359.32901 10.149 400.186005 65.929001 412.186005 28.245001 412.630005 10.364 424.18399 14.65 468.174988 21.794001 491.971985 10.113 603.244019 23.229 617.572021 11.546 631.239014 47.801998 659.236023 15.405 677.242004 24.855 727.294006 21.413 730.187988 12.827 774.296021 27.832001 END IONS BEGIN IONS SCANS=1247 PEPMASS=861.297 CHARGE=1 COLLISION_ENERGY=0.0 84.801003 1.995 86.958 2.03 112.799004 6.059 114.827003 2.008 121.064003 3.267 173.492996 4.485 181.085007 10.703 201.035995 10.456 202.059006 6.592 203.052002 42.825001 281.427002 2.076 289.140015 9.391 305.122009 2.152 365.119995 9.635 381.11499 2.901 382.122986 65.980003 383.130005 53.773998 433.122986 14.879 451.192993 729.685974 511.178986 2.491 718.426025 2.088 741.294006 10.35 END IONS BEGIN IONS SCANS=1248 PEPMASS=861.48999 CHARGE=1 COLLISION_ENERGY=0.0 77.092003 10.476 81.089996 7.73 109.064003 29.249001 121.064003 22.438999 123.080002 18.608999 151.074997 46.848999 153.089996 33.793999 173.498001 233.949005 181.085007 483.238007 216.789001 8.312 220.095993 43.396999 286.739014 8.482 288.158997 42.889 327.596008 10.588 END IONS BEGIN IONS SCANS=1249 PEPMASS=862.27899 CHARGE=1 COLLISION_ENERGY=0.0 74.619003 4.323 79.938004 4.758 91.054001 19.172001 96.544998 5.033 118.065002 33.422001 146.059006 63.924999 148.733002 15.095 173.494995 27.871 206.080002 96.013 207.033997 83.358002 218.080002 63.537998 233.091003 32.145 250.052002 235.975006 274.143005 23.917 314.138 74.311996 318.11499 23.857 341.062012 39.985001 363.134003 6.918 395.639008 4.823 459.191986 18.103001 539.909973 4.996 546.221008 4.868 573.14801 17.483999 647.145996 18.319 653.208984 8.971 663.192017 10.322 671.085022 5.618 681.205994 7.406 689.229004 18.820999 745.002991 4.77 748.674011 5.707 794.211975 10.419 817.252991 5.758 END IONS BEGIN IONS SCANS=1250 PEPMASS=863.19202 CHARGE=1 COLLISION_ENERGY=0.0 74.086998 4.467 89.976997 4.067 96.382004 4.315 99.417 4.525 110.777 4.144 121.448997 4.332 160.061996 4.757 168.589996 4.417 173.496002 61.195999 223.026993 8.556 233.011002 12.222 251.022003 10.452 267.067993 12.929 285.07901 44.700001 303.089996 69.133003 321.100006 107.731003 329.069 43.382999 347.079987 107.922997 365.089996 99.718002 383.101013 13.119 423.076996 5.516 425.093994 6.34 435.108002 5.483 451.072998 65.653999 469.083008 80.750999 488.203003 4.943 531.205994 6.158 619.182983 138.315994 637.19397 21.518999 657.132019 5.982 717.330994 5.15 END IONS BEGIN IONS SCANS=1251 PEPMASS=864.453 CHARGE=1 COLLISION_ENERGY=0.0 81.07 21.278 95.084999 12.513 97.100998 18.232 99.080002 22.459999 123.080002 23.344999 167.033005 146.427994 173.496994 47.319 179.070007 43.348999 181.085007 135.794006 195.042999 273.880005 247.132996 9.131 263.127014 24.805 272.243988 6.749 281.268005 7.405 291.122009 116.110001 303.618011 7.707 341.213989 7.486 485.179993 20.235001 497.21701 9.853 553.242004 37.488998 716.822998 8.434 END IONS BEGIN IONS SCANS=1252 PEPMASS=874.44397 CHARGE=1 COLLISION_ENERGY=0.0 83.012001 5.564 109.064003 25.011999 121.064003 32.529999 135.080002 40.716999 151.074997 56.820999 153.089996 39.243 179.070007 38.474998 181.085007 662.606018 231.136993 1.92 233.153 14.826 247.132004 17.601 249.147995 17.806 299.127991 2.78 301.143005 17.558001 313.143005 1.084 315.158997 6.042 343.153992 1.231 369.205994 6.306 383.221985 1.122 399.216003 1.598 411.216003 5.328 437.269012 1.889 447.830994 0.463 454.390015 0.37 479.278992 0.719 536.719971 0.388 END IONS BEGIN IONS SCANS=1253 PEPMASS=875.61603 CHARGE=1 COLLISION_ENERGY=0.0 78.496002 13.08 81.595001 15.491 81.985001 12.639 83.372002 12.183 89.417999 12.144 100.211998 13.421 173.494995 383.934998 239.139999 34.873001 364.264008 12.042 394.60199 14.101 396.105988 13.89 405.309998 18.239 419.701996 14.1 449.302002 382.928986 471.243011 16.898001 517.95697 14.483 631.887024 15.552 END IONS BEGIN IONS SCANS=1254 PEPMASS=876.38202 CHARGE=1 COLLISION_ENERGY=0.0 78.982002 11.16 81.07 8.534 95.059998 15.353 97.375 80.956001 110.070999 33.118 144.080002 100.708 167.033005 250.037994 173.496994 276.886993 192.065002 78.700996 195.028 78.196999 206.080002 36.151001 270.087006 31.332001 284.10199 77.761002 285.109985 82.928001 286.118011 242.104004 333.122986 37.043999 335.138 263.864014 354.181 194.789001 403.200989 285.942993 428.328003 7.362 428.901001 6.543 431.195007 14.085 459.039001 1.998 516.210999 1.936 545.215027 3.338 546.221985 2.776 560.200989 4.031 574.21698 35.171001 575.223999 104.113998 576.232971 126.259003 622.241028 2.874 644.294006 275.446991 672.291992 46.283001 END IONS BEGIN IONS SCANS=1255 PEPMASS=878.15698 CHARGE=1 COLLISION_ENERGY=0.0 77.595001 2.297 79.054001 5.656 81.069 24.59 95.084999 21.021999 99.080002 8.29 123.080002 9.869 147.927002 3.933 173.496994 35.844002 193.048996 6.671 235.975006 8.053 238.962006 8.39 262.998993 9.117 263.970001 8.876 264.977997 21.613001 295.941986 12.664 297.958008 12.116 321.958008 30.433001 345.040985 14.124 363.052002 13.504 378.020996 13.859 396.031006 13.57 420.031006 96.750999 438.032013 59.825001 466.036987 120.121002 484.046997 49.214001 500.024994 30.976999 521.091003 3.999 536.075012 21.514999 588.039978 7.5 634.14801 225.843002 652.158997 25.135 668.135986 67.100998 702.122009 7.53 END IONS BEGIN IONS SCANS=1256 PEPMASS=879.39801 CHARGE=1 COLLISION_ENERGY=0.0 74.547997 0.455 83.013 1.422 109.065002 4.72 121.065002 11.111 123.080002 5.178 135.080002 8.823 151.074997 13.217 153.091003 8.721 181.085999 96.488998 201.035995 8.609 202.059006 3.264 203.052994 176.593002 271.128998 7.289 289.140015 11.302 336.118011 1.01 365.119995 5.666 367.098999 1.874 382.122986 87.311996 383.131012 65.694 433.183014 2.77 451.192993 1464.707031 533.124023 0.287 760.320984 0.234 END IONS BEGIN IONS SCANS=1257 PEPMASS=882.5 CHARGE=1 COLLISION_ENERGY=0.0 80.403999 16.243 88.074997 142.886993 106.085999 562.349976 123.080002 54.618999 151.074997 140.688995 153.089996 115.745003 173.496994 163.085999 181.085999 1603.619995 237.143005 9.445 248.541 8.162 250.386993 7.159 262.037994 9.674 268.700012 9.968 286.322998 9.286 316.166992 7.63 389.070007 8.152 418.628998 7.922 461.876007 8.503 529.70697 2.544 616.580994 10.404 639.031006 8.727 657.234985 12.355 694.302002 11.517 END IONS BEGIN IONS SCANS=1258 PEPMASS=883.461 CHARGE=1 COLLISION_ENERGY=0.0 76.110001 29.98 77.703003 30.601 82.821999 26.447001 99.622002 32.779999 119.523003 35.992001 148.731995 209.289001 173.496002 204.347 187.072006 97.984001 203.067001 91.572998 209.235001 37.397999 219.059998 36.533001 306.949005 31.247999 340.809998 29.58 384.153015 33.393002 385.161011 72.853996 END IONS BEGIN IONS SCANS=1259 PEPMASS=890.41699 CHARGE=0 COLLISION_ENERGY=0.0 157.056 25.511999 167.033005 27.559999 173.496002 213.154007 179.070007 34.048 206.080994 33.508999 218.080994 88.546997 236.091003 211.800995 246.076004 45.986 304.153992 157.367996 314.138 29.087 585.276978 133.427994 END IONS BEGIN IONS SCANS=1260 PEPMASS=902.45502 CHARGE=1 COLLISION_ENERGY=0.0 84.081001 9.547 93.667 7.136 100.273003 26.864 148.733994 44.189999 167.033997 14.492 173.496002 56.738998 194.080994 100.783997 206.080994 128.860992 261.13501 14.174 262.143005 199.201996 274.143005 12.864 290.136993 10.355 293.303009 8.923 330.205994 283.803986 400.184998 13.096 429.977997 10.051 519.54303 12.592 616.755981 7.98 624.530029 8.905 701.619019 10.679 702.908997 8.267 713.362 10.494 END IONS BEGIN IONS SCANS=1261 PEPMASS=911.41803 CHARGE=1 COLLISION_ENERGY=0.0 77.513 11.285 88.165001 11.846 97.32 10.959 120.046997 11.799 148.733002 87.161003 173.494003 50.321999 203.065994 13.782 219.061996 16.968 221.076996 88.57 247.276993 9.993 297.315002 12.458 356.962006 11.677 398.132996 33.963001 399.143005 18.177999 467.200989 599.586975 560.517029 11.455 END IONS BEGIN IONS SCANS=1262 PEPMASS=911.49103 CHARGE=1 COLLISION_ENERGY=0.0 88.719002 3.222 91.119003 2.908 95.386002 3.136 105.001999 3.228 151.074005 3.44 158.182007 3.069 173.496002 25.757999 181.085007 11.079 209.065002 4.853 217.046005 5.318 219.061996 7.918 221.078003 25.607 251.074997 4.258 282.173004 3.364 289.140015 13.209 371.03299 3.043 389.231995 8.297 398.132996 6.424 399.140015 7.051 467.248993 844.794006 531.025024 3.1 836.825989 3.135 END IONS BEGIN IONS SCANS=1263 PEPMASS=915.45099 CHARGE=1 COLLISION_ENERGY=0.0 77.320999 1.741 109.705002 1.321 117.303001 1.783 129.065002 10.618 173.498001 110.847 203.067001 110.410004 219.061996 127.147003 221.078003 48.071999 226.126999 13.432 238.725006 10.176 287.583008 1.283 289.140991 4.705 297.076996 10.005 304.183014 10.564 364.440002 1.322 378.437988 1.337 385.123993 2.8 399.145996 1.485 400.148987 23.047001 401.156006 77.503998 453.605011 1.623 469.217987 1403.703003 526.833008 1.498 627.557007 2.034 748.476013 13.788 END IONS BEGIN IONS SCANS=1264 PEPMASS=919.30103 CHARGE=1 COLLISION_ENERGY=0.0 79.871002 7.247 85.134003 10.311 91.054001 21.257 118.065002 31.506001 136.074997 20.289 146.059006 55.993999 148.729996 37.632 173.496002 47.389999 206.080002 392.907013 233.091003 22.443001 234.074997 87.000999 270.947998 8.057 274.143005 103.300003 302.138 29.908001 319.164001 13.082 347.473999 9.731 619.153015 18.08 670.163025 12.575 704.169983 20.073 706.184998 16.033001 732.159973 8.193 773.098999 8.211 774.242981 11.067 END IONS BEGIN IONS SCANS=1265 PEPMASS=924.26501 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 6.745 81.07 21.537001 95.083 11.244 99.733002 2.152 140.688004 2.225 143.710999 2.738 173.496002 75.233002 175.037994 17.940001 203.033005 13.483 248.983994 24.351999 262.998993 22.333 263.971008 63.801998 264.979004 81.744003 276.979004 25.194 334.013 36.778999 344.033997 45.011002 345.040985 37.755001 362.044006 40.998001 363.052002 34.245998 420.998993 24.929001 423.015015 20.702 437.031006 8.434 438.002014 187.761002 439.981995 8.829 448.993988 13.042 518.064026 7.056 521.088989 19.322001 536.075012 120.321999 547.067017 6.479 572.148987 1.3 616.135986 2.915 633.156982 2.123 634.14801 955.018005 652.15802 35.258999 796.976013 0.436 801.390015 0.427 END IONS BEGIN IONS SCANS=1266 PEPMASS=931.44501 CHARGE=1 COLLISION_ENERGY=0.0 88.454002 13.831 89.150002 11.966 102.135002 12.991 103.492996 16.152 109.471001 12.695 122.664001 14.392 173.496994 152.813995 180.932999 13.51 182.207001 14.175 194.080002 94.233002 206.080002 134.733002 262.143005 182.485001 265.975006 14.781 290.136993 16.09 330.204987 250.884995 352.441986 15.105 627.974976 14.689 631.825989 14.473 END IONS BEGIN IONS SCANS=1267 PEPMASS=933.54498 CHARGE=1 COLLISION_ENERGY=0.0 79.657997 8.305 90.393997 8.436 92.066002 9.654 104.991997 61.074001 148.729996 58.957001 173.496994 55.339001 230.106995 8.219 339.912994 9.337 366.450989 8.833 384.976013 8.757 389.473999 8.481 407.255005 209.738998 429.235992 132.945007 489.259003 392.259003 546.367004 9.986 770.922974 9.678 END IONS BEGIN IONS SCANS=1268 PEPMASS=938.47699 CHARGE=1 COLLISION_ENERGY=0.0 82.037003 6.043 121.050003 2.953 140.341003 2.642 154.272995 2.785 168.759003 2.633 173.498001 52.598 225.007004 2.533 259.080994 23.396999 259.817993 2.403 260.088013 10.503 328.151001 885.765015 368.186005 2.969 450.618011 2.776 END IONS BEGIN IONS SCANS=1269 PEPMASS=947.41901 CHARGE=1 COLLISION_ENERGY=0.0 105.267998 32.841 110.070999 13.596 167.033005 36.354 173.498001 47.466 175.141998 10.061 179.070007 16.09 192.065002 10.885 220.095993 410.160004 248.091003 20.4 249.960999 8.906 269.919006 9.025 288.15799 298.028015 316.153992 12.158 362.548004 9.007 400.187012 15.624 441.174988 9.118 647.268982 13.986 728.497986 9.398 743.328003 8.572 831.911987 8.326 END IONS BEGIN IONS SCANS=1270 PEPMASS=954.39001 CHARGE=1 COLLISION_ENERGY=0.0 134.072006 2.85 173.496994 52.368 179.069 13.879 224.011993 23.052999 235.003998 21.396 236.011993 67.855003 250.998993 48.865002 252.007004 73.898003 278.02301 12.649 339.088989 8.581 384.065002 12.605 396.065002 14.427 399.050995 28.584999 414.075012 74.610001 432.085999 120.959999 450.096008 137.505005 458.101013 75.990997 476.112 71.163002 498.131989 3.737 516.143005 71.350998 517.150024 3.238 534.153992 16.719 560.169006 5.224 618.210999 23.645 636.221008 14.845 END IONS BEGIN IONS SCANS=1271 PEPMASS=961.45599 CHARGE=1 COLLISION_ENERGY=0.0 84.314003 30.414 88.080002 18.909 91.889 26.382999 92.18 21.193001 106.827003 86.132004 148.733002 156.095993 173.496994 675.182007 181.085007 168.505997 206.158005 14.466 216.350006 14.179 217.046997 145.375 245.345001 13.497 263.850006 20.815001 285.109009 15.653 331.765015 24.530001 344.256989 13.047 379.100006 20.35 383.131989 106.315002 389.738007 16.93 399.720001 25.761 413.118988 21.851 414.68399 22.142 451.191986 114.113998 542.145996 22.49 559.179016 20.174 575.171997 18.627001 586.517029 13.983 627.239014 16.695999 643.234985 17.605 645.249023 19.493 711.294983 25.334999 713.315002 21.549999 END IONS BEGIN IONS SCANS=1272 PEPMASS=978.29602 CHARGE=1 COLLISION_ENERGY=0.0 79.054001 5.11 80.171997 5.111 81.069 25.698 99.080002 27.736 139.990997 6.522 148.731995 28.778999 158.001999 37.724998 173.498001 65.074997 222.968002 70.192001 237.990997 64.838997 238.998993 89.202003 256.002014 21.773001 264.977997 93.334999 282.989014 45.875 318.053986 61.514 336.065002 79.928001 362.044006 72.394997 363.052002 63.622002 380.053986 88.799004 381.062012 112.956001 394.013 35.548 438.002014 95.822998 456.013 31.412001 460.117004 105.655998 478.127014 299.675995 517.497009 5.383 553.077026 5.918 554.085022 291.786011 572.098999 6.725 652.15802 37.393002 END IONS BEGIN IONS SCANS=1273 PEPMASS=993.56897 CHARGE=1 COLLISION_ENERGY=0.0 88.031998 6.691 102.582001 6.039 141.084 6.541 172.487 6.77 173.498001 117.862 192.473999 5.741 213.820999 6.217 261.911987 5.64 287.122986 6.116 289.140015 19.267 335.356995 6.294 355.222992 107.586998 363.480011 7.996 467.647003 13.465 481.290985 511.662994 520.38501 6.317 535.265015 118.735001 598.148987 6.481 600.879028 6.954 644.239014 6.564 723.95697 6.677 763.434998 7.426 910.731995 6.959 END IONS BEGIN IONS SCANS=1274 PEPMASS=1031.75195 CHARGE=1 COLLISION_ENERGY=0.0 84.431999 16.545 87.385002 17.774 88.514999 21.681999 96.529999 17.812 102.146004 16.266001 117.741997 17.593 173.496994 272.648987 215.268005 18.41 236.356003 17.656 249.781998 14.912 299.722992 21.252001 395.121002 16.344 470.097992 16.743999 489.300995 17.454 527.369995 462.708008 765.598999 16.825001 765.830994 17.374001 END IONS BEGIN IONS SCANS=1275 PEPMASS=1040.573 CHARGE=1 COLLISION_ENERGY=0.0 82.722 14.117 88.296997 17.031 94.734001 16.408001 99.042999 14.146 121.064003 26.591999 135.080002 56.063999 165.089996 37.049 173.498001 560.622009 179.069 46.965 181.085007 45.019001 219.757004 16.489 233.153 73.192001 235.641998 14.497 248.936005 14.983 265.167999 14.313 471.472992 16.719999 716.588989 15.791 END IONS BEGIN IONS SCANS=1276 PEPMASS=1042.58899 CHARGE=1 COLLISION_ENERGY=0.0 91.054001 67.875999 93.07 19.222 95.075996 67.361 121.064003 134.567993 123.080002 102.801003 135.080002 84.405998 165.091003 215.707993 173.496994 159.481995 179.070007 1668.406006 181.085007 54.596001 233.153 741.643005 246.147995 4.488 247.132004 567.192017 301.143005 4.107 313.143005 3.596 329.138 4.874 334.270996 3.569 341.138 3.351 359.14801 4.71 406.502991 0.483 409.200012 6.431 413.726013 3.168 427.210999 11.601 460.912994 0.481 463.285004 3.12 465.264008 0.416 493.257996 0.474 495.273987 0.416 528.494019 0.195 673.150024 0.454 686.004028 3.615 690.768005 3.989 703.377991 3.542 745.789001 0.527 773.590027 3.698 852.976013 3.741 857.984009 0.409 884.789978 0.231 END IONS BEGIN IONS SCANS=1277 PEPMASS=1045.52698 CHARGE=1 COLLISION_ENERGY=0.0 90.115997 20.763 92.193001 21.929001 117.564003 24.479 173.498993 787.060974 293.502991 22.336 510.428009 23.063999 557.046997 23.584999 585.817993 23.504999 677.15802 25.881001 935.906006 27.398001 END IONS BEGIN IONS SCANS=1278 PEPMASS=1045.59802 CHARGE=0 COLLISION_ENERGY=0.0 91.054001 11.032 95.07 16.969999 121.064003 25.804001 123.080002 13.424 165.089996 30.388 173.494995 143.587006 179.070007 225.667999 180.072998 114.952003 233.153 96.385002 234.156006 86.32 235.158997 24.146 247.132004 72.475998 248.136002 56.417999 249.138 15.163 324.562012 4.637 341.665985 4.206 357.421997 5.008 375.483002 5.473 533.252014 4.618 535.265991 12.259 548.315979 4.864 645.901001 4.567 END IONS BEGIN IONS SCANS=1279 PEPMASS=1047.54297 CHARGE=1 COLLISION_ENERGY=0.0 85.932999 10.441 86.742996 7.633 102.098 7.945 121.064003 10.267 133.815994 22.052999 173.057007 56.375999 173.498001 446.341003 202.059006 40.799 217.046005 131.613007 219.061996 173.029999 221.078003 116.522003 285.109009 101.199997 287.125 297.128998 289.140015 1028.245972 292.380005 4.756 330.166992 7.639 367.11499 11.582 382.138 24.299999 397.125 134.429001 398.132996 163.559006 399.140991 20.903999 421.161987 32.622002 465.187012 33.021999 466.195007 151.557999 467.203003 210.052002 477.631012 6.381 535.265015 2550.797119 538.517029 0.487 550.51001 6.404 566.685974 1.195 710.583008 1.089 732.872986 4.836 745.109009 0.181 END IONS BEGIN IONS SCANS=1280 PEPMASS=1051.57605 CHARGE=1 COLLISION_ENERGY=0.0 83.602997 3.098 90.085999 2.703 100.93 2.459 102.097 2.653 103.846001 2.535 135.207001 2.63 173.496994 95.217003 201.050995 62.16 203.067001 100.120003 219.061996 124.477997 221.076996 15.37 259.128998 15.504 270.122986 2.597 287.123993 64.814003 289.140015 45.991001 295.053009 2.424 361.492004 2.499 384.153992 4.394 399.140015 11.569 400.148987 18.921 401.157013 18.674 423.177002 9.842 468.210999 27.806999 469.218994 56.758999 496.76001 3.015 537.281006 1279.362061 586.809021 4.066 END IONS BEGIN IONS SCANS=1281 PEPMASS=1063.51697 CHARGE=1 COLLISION_ENERGY=0.0 87.657997 7.254 88.477997 12.51 114.501999 10.479 119.391998 13.102 127.776001 11.643 162.231995 12.984 166.429001 12.244 173.496994 891.156006 189.270996 4.873 252.688004 4.879 268.479004 4.191 269.169006 4.019 285.109985 3.893 392.174988 4.372 407.904999 4.276 510.151001 10.804 535.27002 5.287 541.189026 5.247 551.244019 1917.70105 566.750977 5.741 689.799011 5.882 780.059998 5.363 END IONS BEGIN IONS SCANS=1282 PEPMASS=1065.55396 CHARGE=1 COLLISION_ENERGY=0.0 97.382004 8.589 148.722 61.962002 173.494995 302.791992 201.052994 20.202 203.069 65.626999 217.048004 8.004 219.063995 89.411003 285.112 61.653999 287.127014 29.218 289.141998 38.719002 295.813995 9.438 372.950989 7.438 400.153015 9.09 469.222992 33.917999 483.200989 7.212 536.30603 7.256 537.286011 848.010986 538.289001 8.127 551.265015 318.923004 596.250977 7.21 598.098999 6.558 629.973999 9.819 633.963013 8.045 662.15802 7.164 819.377014 10.483 END IONS BEGIN IONS SCANS=1283 PEPMASS=1068.60303 CHARGE=1 COLLISION_ENERGY=0.0 87.405998 34.018002 108.730003 37.705002 135.080994 41.193001 148.731003 138.694 155.056 50.695 173.501007 210.074005 179.070007 76.195999 198.929993 41.300999 233.154007 40.054001 240.718994 40.724998 250.089005 37.465 309.345001 44.006001 313.919006 40.208 318.938995 37.318001 321.804993 44.869999 541.502014 44.575001 714.021973 40.902 END IONS BEGIN IONS SCANS=1284 PEPMASS=1070.61902 CHARGE=1 COLLISION_ENERGY=0.0 91.054001 21.097 93.07 27.073999 95.07 58.723 121.064003 95.700996 123.080002 68.894997 173.498001 155.731003 177.091003 14.296 179.070007 1434.719971 181.085007 45.821999 233.153 71.231003 247.132004 881.051025 292.190002 6.449 304.509003 2.449 322.774994 5.275 343.07901 5.016 343.907013 5.296 354.730011 4.479 408.502991 4.72 453.044006 5.409 598.971985 1.975 626.398987 5.505 666.97998 2.33 669.388977 2.127 684.729004 6.039 815.031006 2.325 882.986023 5.967 977.812012 5.167 END IONS BEGIN IONS SCANS=1285 PEPMASS=1077.55396 CHARGE=1 COLLISION_ENERGY=0.0 85.223 5.939 85.889 7.121 99.677002 5.647 121.065002 7.17 151.076004 8.881 173.496002 157.751999 181.087006 34.338001 203.069 17.903 217.048004 48.742001 219.063995 9.901 285.110992 27.302999 289.141998 11.856 315.121002 11.1 317.138 27.131001 535.263 47.625 552.098999 5.922 565.281006 559.455994 768.78302 6.211 END IONS BEGIN IONS SCANS=1286 PEPMASS=1079.53406 CHARGE=1 COLLISION_ENERGY=0.0 82.323997 16.250999 84.814003 4.587 85.124001 4.968 87.633003 4.93 89.654999 4.935 105.450996 8.156 148.733002 108.417 173.057999 5.271 173.496002 654.289978 217.048004 13.666 219.063995 36.373001 221.078995 24.708 285.110992 14.367 287.127014 46.73 289.143005 248.901001 301.106995 177.009003 303.122009 114.370003 305.138 68.404999 365.330994 4.107 397.127991 31.990999 398.13501 21.947001 401.675995 6.587 417.480988 6.355 465.188995 4.742 466.200012 34.966999 467.187012 19.343 482.194 46.574001 483.201996 8.768 537.416016 3.202 551.265015 3135.246094 580.052979 1.436 617.984009 1.288 629.156006 4.962 644.835999 1.711 698.616028 1.346 704.721008 1.684 857.049988 5.544 905.872986 4.306 END IONS BEGIN IONS SCANS=1287 PEPMASS=1079.75098 CHARGE=1 COLLISION_ENERGY=0.0 85.913002 10.245 89.081001 11.085 93.884003 11.835 98.121002 12.317 148.729996 67.82 173.498001 60.542 181.087006 35.299999 261.279999 10.987 301.695007 10.183 302.665009 11.3 527.375 14.385 551.375 721.30603 623.739014 11.855 684.10199 10.839 END IONS BEGIN IONS SCANS=1288 PEPMASS=1086.55298 CHARGE=1 COLLISION_ENERGY=0.0 87.852997 3.647 132.876999 4.297 148.729004 21.712 173.498993 21.18 179.070999 13.95 242.080002 6.303 247.134003 7.005 258.075012 26.297001 259.083008 29.812 260.091003 12.991 326.139008 13.788 327.756989 3.811 328.153992 109.125999 421.148987 4.867 436.140015 28.434999 437.14801 29.181 440.026001 3.148 460.177002 5.403 504.203003 7.163 505.210999 13.881 506.218994 18.379 535.27002 16.103001 574.278015 591.677979 726.351013 4.044 790.71698 3.798 END IONS BEGIN IONS SCANS=1289 PEPMASS=1105.51294 CHARGE=1 COLLISION_ENERGY=0.0 96.764 3.757 97.802002 3.701 173.496994 107.769997 204.076004 7.7 221.078995 7.986 227.733994 3.836 289.143005 58.159 303.122009 10.852 313.105988 44.819 319.117004 68.891998 321.132996 19.146999 409.936005 3.695 411.143005 5.996 500.204987 12.928 501.213013 17.187 559.234009 30.923 568.260986 3.845 569.27301 581.283997 643.973022 3.664 672.182007 3.859 END IONS BEGIN IONS SCANS=1290 PEPMASS=1115.55603 CHARGE=1 COLLISION_ENERGY=0.0 92.544998 2.223 98.365997 2.187 122.211998 2.614 173.498001 64.252998 181.085007 7.276 203.067993 6.717 204.074997 11.344 221.078003 13.797 235.233994 2.513 289.140015 65.607002 303.118988 23.155001 319.11499 102.137001 321.130005 19.475 323.145996 3.469 345.274994 2.634 411.140015 7.369 443.123993 2.211 483.200012 3.451 500.200989 14.724 501.209015 19.968 569.270996 617.190979 579.254028 3.404 884.409973 2.281 END IONS BEGIN IONS SCANS=1291 PEPMASS=1309.77197 CHARGE=1 COLLISION_ENERGY=0.0 98.226997 17.358999 108.420998 16.766001 144.550003 21.452 148.921005 19.285 151.345001 18.948999 173.492996 146.796997 190.761993 21.996 222.716995 25.216999 223.164993 23.353001 315.842987 29.093 345.093994 22.962999 504.963989 23.750999 509.915985 26.481001 775.825012 27.530001 781.390991 532.098999 843.744995 26.91 END IONS BEGIN IONS SCANS=1292 PEPMASS=1377.82898 CHARGE=1 COLLISION_ENERGY=0.0 104.991997 19.622 109.306 4.116 131.095993 4.561 171.470993 5.465 173.496002 96.342003 185.494995 5.126 186.891998 5.838 287.518005 5.238 343.13501 6.088 407.256012 172.225006 429.23999 108.553001 463.746002 5.729 480.397003 6.059 489.259003 496.424011 653.778992 6.585 848.744019 5.924 933.534973 46.105 END IONS BEGIN IONS SCANS=1293 PEPMASS=1575.81494 CHARGE=1 COLLISION_ENERGY=0.0 96.043999 8.246 112.210999 8.128 112.588997 9.674 116.674004 9.931 173.494995 519.184998 217.046005 24.014 283.286011 13.776 285.109009 28.792 295.937012 13.302 314.903992 14.02 345.281006 13.868 499.34201 20.877001 661.263 14.382 705.458984 15.942 799.401978 285.863007 END IONS nf_output/clustering/clustersummary.tsv0000644000000000000000000017515514616264105017636 0ustar rootrootcluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean 1 1 155.07 1 155.07 1429790.0 2.5601 2 1 165.055 0 165.055 11954500.0 3.4620666666666664 3 1 165.091 1 165.091 2473890.0 3.692266666666667 4 1 167.034 0 167.034 4584140.0 3.452 5 1 169.049 1 169.049 24961500.0 3.500916666666667 6 1 170.118 1 170.118 2139080.0 2.50255 7 1 173.498 0 173.498 10247000.0 5.625983333333334 8 1 173.498 0 173.498 2423700.0 10.465916666666667 9 1 173.498 0 173.498 4382830.0 6.225216666666666 10 1 173.498 0 173.498 5485620.0 7.0592999999999995 11 1 175.039 1 175.039 1484430.0 3.11785 12 1 177.052 0 177.052 2395600.0 2.6388833333333332 13 1 177.055 1 177.055 79889000.0 4.7608500000000005 14 1 177.091 0 177.091 3028890.0 6.0684 15 1 179.07 0 179.07 4289610.0 1.9718666666666667 16 1 179.07 1 179.07 7954740.0 6.015333333333333 17 1 179.07 1 179.07 33878800.0 10.419649999999999 18 1 180.066 0 180.066 10145400.0 1.9380666666666668 19 1 180.074 0 180.074 670601000.0 5.4358 20 1 181.086 1 181.086 2127420.0 1.9218166666666667 21 1 182.962 0 182.962 4314640.0 1.046835 22 1 185.081 1 185.081 1431190.0 1.4884716666666666 23 1 189.055 1 189.055 62755700.0 4.764966666666667 24 1 189.055 1 189.055 1449790.0 2.3557166666666665 25 1 191.07 1 191.07 3418470.0 3.6971333333333334 26 1 191.07 1 191.07 1791220.0 3.3013 27 1 191.107 1 191.107 2741440.0 3.9370833333333333 28 1 385.093 2 193.046 2911290.0 3.05095 29 1 193.05 0 193.05 2417590.0 2.7761833333333334 30 1 193.05 1 193.05 150748000.0 4.7555 31 1 193.05 1 193.05 3520780.0 9.420516666666666 32 1 193.086 1 193.086 2028050.0 2.8552666666666666 33 1 194.081 0 194.081 11949300.0 5.856166666666667 34 1 195.029 0 195.029 7936170.0 3.450083333333333 35 1 195.065 1 195.065 12232300.0 2.794033333333333 36 1 200.972 1 200.972 5083500.0 1.042915 37 1 405.133 2 203.066 5548040.0 3.6170833333333334 38 1 205.05 1 205.05 29149800.0 4.7744 39 1 205.05 1 205.05 1920790.0 3.1523666666666665 40 1 205.122 1 205.122 5241700.0 5.0635 41 1 206.081 1 206.081 1626770.0 5.8649000000000004 42 1 207.065 0 207.065 4493990.0 5.06895 43 1 207.174 1 207.174 1716930.0 5.72755 44 1 209.044 1 209.044 5485280.0 5.480566666666666 45 1 209.06 0 209.06 4262730.0 5.945366666666667 46 1 209.081 0 209.081 6399610.0 6.083783333333333 47 1 209.117 1 209.117 1758950.0 2.8693833333333334 48 1 211.06 1 211.06 1735070.0 6.335433333333333 49 1 211.06 1 211.06 9333480.0 3.4736333333333334 50 1 211.133 1 211.133 1895380.0 2.93665 51 1 211.144 1 211.144 1803340.0 2.5891666666666664 52 1 212.128 1 212.128 1564500.0 2.504833333333333 53 1 426.171 2 213.585 2697430.0 5.649983333333334 54 1 215.143 1 215.143 1599440.0 4.5333499999999995 55 1 217.05 1 217.05 1510300.0 2.3580166666666664 56 1 217.105 1 217.105 1215020.0 10.873666666666667 57 1 217.122 0 217.122 7585750.0 4.0102166666666665 58 1 217.159 1 217.159 1484620.0 2.2250666666666663 59 1 219.031 1 219.031 1685310.0 1.1291216666666666 60 1 219.065 1 219.065 2295920.0 3.0496 61 1 219.065 1 219.065 4079470.0 3.98995 62 1 219.174 1 219.174 1453360.0 7.462716666666666 63 1 220.097 0 220.097 3416170.0 5.568016666666667 64 1 220.097 0 220.097 3311340.0 5.680750000000001 65 1 221.044 1 221.044 40246900.0 4.770316666666667 66 1 221.078 1 221.078 24365900.0 1.9836500000000001 67 1 221.078 1 221.078 9586680.0 2.031016666666667 68 1 221.079 1 221.079 2196150.0 1.9357833333333334 69 1 444.181 2 222.59 5942760.0 5.648183333333334 70 1 223.06 1 223.06 3341090.0 6.17235 71 1 223.096 1 223.096 5976170.0 3.36365 72 1 224.128 1 224.128 4447110.0 4.26175 73 1 225.112 1 225.112 3080680.0 5.90845 74 1 226.18 1 226.18 3329780.0 4.867166666666666 75 1 227.091 0 227.091 5034250.0 3.1688833333333335 76 1 227.107 1 227.107 36014700.0 4.773033333333333 77 1 227.128 0 227.128 2844800.0 3.1918 78 1 227.128 1 227.128 2460240.0 3.14355 79 1 228.196 1 228.196 1614950.0 5.3227 80 1 230.139 1 230.139 1583420.0 2.511 81 1 230.248 1 230.248 2080380.0 5.977833333333334 82 1 231.065 1 231.065 3550120.0 3.61845 83 1 231.138 0 231.138 5914320.0 5.445883333333333 84 1 231.138 0 231.138 27707700.0 4.636266666666667 85 1 233.081 0 233.081 2324350.0 2.7522 86 1 233.154 1 233.154 8671870.0 4.521366666666666 87 1 233.154 0 233.154 2122130.0 3.6994333333333334 88 1 235.046 0 235.046 11531200.0 4.1241 89 1 235.06 0 235.06 5645060.0 2.351116666666667 90 1 235.096 0 235.096 5605890.0 2.841416666666667 91 1 235.133 0 235.133 13246200.0 4.020333333333333 92 1 235.144 1 235.144 1579480.0 1.0534016666666666 93 1 235.144 1 235.144 6882260.0 3.346483333333333 94 1 235.144 0 235.144 10512900.0 5.730983333333333 95 1 235.144 0 235.144 14042100.0 4.91015 96 1 235.169 1 235.169 13575200.0 3.8187333333333333 97 1 236.092 0 236.092 6184990.0 5.1169 98 1 237.076 0 237.076 2301880.0 3.3114833333333333 99 1 238.107 1 238.107 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1275,1040.57,11.8314,2026500.0 1276,1042.59,9.286216666666666,2893390.0 1277,1045.53,11.811116666666669,2121430.0 1278,1045.6,9.318666666666669,54212100.0 1279,1047.54,9.272183333333334,7467910.0 1280,1051.58,8.5148,2265350.0 1281,1063.52,9.311866666666669,6260550.0 1282,1065.55,8.527466666666667,1949850.0 1283,1068.6,11.8337,2138850.0 1284,1070.62,9.284866666666666,3511300.0 1285,1077.55,9.379416666666666,6853490.0 1286,1079.53,7.594766666666667,2489360.0 1287,1079.75,11.5037,1805240.0 1288,1086.55,9.313233333333333,5846210.0 1289,1105.51,6.963399999999999,5489890.0 1290,1115.56,6.943183333333334,4427800.0 1291,1309.77,11.41475,2123340.0 1292,1377.83,7.0704,8647250.0 1293,1575.81,10.581116666666668,6483670.0 nf_resume_cmd.sh0000644000000000000000000000117314616260244012725 0ustar rootrootnextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_parameters.yaml -w /data/nf_data/server/nf_work/3232258d36124077b4dc3e017a8103d6 -with-report /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/3232258d36124077b4dc3e017a8103d6 -c /app/launchserver/nextflow.configsubmission_parameters.yaml0000644000000000000000000000144214616260244015064 0ustar rootrootcreate_time: 2024-05-06 15:57:12 PDT-0700 description: Test dataset fragment_tolerance: '0.5' input_libraries: LIBRARYLOCATION/LC/LIBRARY input_spectra: USERUPLOAD/Xianghu/Corteva_dataset/specs_ms.mgf 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: '0' min_peak_intensity: '0.0' networking_max_shift: '1999' networking_min_cosine: '0.5' networking_min_matched_peaks: '4' pm_tolerance: '2.0' precursor_filter: 'yes' redu_metadata_integration: 'No' task: 3232258d36124077b4dc3e017a8103d6 topology_maxcomponent: '100' topology_topk: '10' usi: '' window_filter: 'yes' workflow_version: SERVER:0.1.2;WORKFLOW:0.5.11 workflowname: classical_networking_workflow workflowdisplay.yaml0000644000000000000000000002722114616260244013711 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:GNPS2:TASK-[task]-nf_output/networking/network.graphml - usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf - name: Visualize Network w/ Singletons in Browser displayname: Visualize Full Network w/ Singletons in Browser viewname: visualizefullsingletonnetwork displaytype: linkout parameters: baseurl: /dashboards/networkviewer urlparam: - usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network_singletons.graphml - usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf - name: Export Network in Cytoscape displayname: Export Network in Cytoscape viewname: visualizecytoscape displaytype: linkout parameters: baseurl: https://cytoscape.gnps2.org/process urlparam: - task:[task] - name: Export Network in Cytoscape with Singletons displayname: Export Network in Cytoscape with Singletons viewname: visualizecytoscapesingleton displaytype: linkout parameters: baseurl: https://cytoscape.gnps2.org/process urlparam: - task:[task] - override_path:nf_output/networking/network_singletons.graphml - name: section displayname: Downstream Analysis viewname: section displaytype: section - name: Downstream Analysis - Run Transitive Alignments displayname: Downstream Analysis - Run Transitive Alignments viewname: downstreamtransitive displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:Transitive_alignment_workflow hashparam: - input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - input_pairs:TASKLOCATION/[task]/nf_output/networking/merged_pairs.tsv - input_spectra:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf - description:Downstream from [task] Classical Molecular Networking - name: Downstream Analysis - Overlay Custom Network displayname: Downstream Analysis - Overlay Custom Network viewname: downstreamoverlay displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:gnps2_network_overlay_workflow hashparam: - input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml - input_mgf:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf - description:Downstream from [task] Classical Molecular Networking - name: Downstream Analysis - Feature Augment Network displayname: Downstream Analysis - Feature Augment Network viewname: downstreamfeatureaugment displaytype: linkout parameters: baseurl: /workflowinput urlparam: - workflowname:feature_augmentation_workflow hashparam: - input_features:TASKLOCATION/[task]/nf_output/clustering/featuretable_reformatted_presence.csv - input_spectra:TASKLOCATION/[task]/input_spectra - description:Downstream from [task] Classical Molecular Networking - name: 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