flow_filelinking.yaml 0000644 0000000 0000000 00000010411 14572074155 013771 0 ustar root root - parameter: input_spectra
target: input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML
- parameter: input_libraries
target: input_libraries/MMV_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/BMDMS-NP.mgf
- parameter: input_libraries
target: input_libraries/LEAFBOT.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf
- parameter: input_libraries
target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf
- parameter: input_libraries
target: input_libraries/RESPECT.mgf
- parameter: input_libraries
target: input_libraries/MIADB.mgf
- parameter: input_libraries
target: input_libraries/NEO-MSMS.mgf
- parameter: input_libraries
target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf
- parameter: input_libraries
target: input_libraries/CASMI.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/PSU-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/IQAMDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf
- parameter: input_libraries
target: input_libraries/XANTHONES-DB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/HMDB.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf
- parameter: input_libraries
target: input_libraries/MMV_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MASSBANK.mgf
- parameter: input_libraries
target: input_libraries/BILELIB19.mgf
- parameter: input_libraries
target: input_libraries/GNPS-IOBA-NHC.mgf
- parameter: input_libraries
target: input_libraries/GNPS-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-EMBL-MCF.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MONA.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf
- parameter: input_libraries
target: input_libraries/UM-NPDC.mgf
- parameter: input_libraries
target: input_libraries/LDB_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/MASSBANKEU.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-MISC.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIST14-MATCHES.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-FAULKNERLEGACY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf
- parameter: input_libraries
target: input_libraries/BERKELEY-LAB.mgf
- parameter: input_libraries
target: input_libraries/SUMNER.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf
- parameter: input_libraries
target: input_libraries/LDB_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf
- parameter: input_libraries
target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SCIEX-LIBRARY.mgf
input_libraries/ 0000755 0000000 0000000 00000000000 14572074155 012761 5 ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14572074155 034463 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14572074155 034207 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14572074155 027253 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14572074155 042734 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14572074155 033445 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14572074155 033265 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14572074155 027671 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14572074155 033105 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14572074155 027007 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14572074155 034035 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14572074155 033713 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14572074155 027455 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14572074155 031157 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14572074155 031331 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000152 00000000000 011600 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14572074155 043034 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14572074155 031305 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14572074155 033545 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14572074155 033755 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14572074155 030645 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14572074155 034767 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14572074155 031431 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14572074155 027213 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.mgf ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14572074155 040151 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14572074155 031335 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14572074155 034403 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root ././@LongLink 0000644 0000000 0000000 00000000150 00000000000 011576 K ustar root root /data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf 0000777 0000000 0000000 00000000000 14572074155 042145 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14572074155 035555 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14572074155 031341 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14572074155 034267 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14572074155 030115 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14572074155 040215 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14572074155 031247 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14572074155 030213 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14572074155 030663 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14572074155 027605 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14572074155 035631 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14572074155 031425 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14572074155 027713 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14572074155 035553 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14572074155 027775 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14572074155 035213 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14572074155 030463 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14572074155 030157 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14572074155 035523 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14572074155 037035 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14572074155 036763 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14572074155 034765 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14572074155 031525 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14572074155 034565 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14572074155 033027 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14572074155 030161 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14572074155 040115 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14572074155 036551 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14572074155 027047 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_spectra/ 0000755 0000000 0000000 00000000000 14572074155 012446 5 ustar root root ././@LongLink 0000644 0000000 0000000 00000000147 00000000000 011604 K ustar root root /data/nf_data/useruploads/CGeibel/Producer and Control sheets spotter/Prod4_s_erythr_EE_YMG_1week.mzML input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 0000777 0000000 0000000 00000000000 14572074155 043064 2/data/nf_data/useruploads/CGeibel/Producer and Control sheets spotter/Prod4_s_erythr_EE_YMG_1week.mzustar root root job_dag.html 0000644 0000000 0000000 00000022113 14572074607 012042 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002316 14572074155 013451 0 ustar root root OMETAFLOW_SERVER: http://ometaflow-launchserver:4000
OMETALIBRARY_SERVER: http://ometalibrary-web:5000/library
OMETAMASST_SERVER: http://ometamasst-web:5000/masst
OMETATASK: 0df811f274154242a7b349ac5e8d4b91
OMETAUSER: CGeibel
create_time: 2024-03-06 06:07:21 PST-0800
description: Prod_4
fragment_tolerance: '0.02'
input_libraries: /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/input_libraries
input_spectra: /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/input_spectra
library_analog_search: '0'
library_min_cosine: '0.7'
library_min_matched_peaks: '6'
library_topk: '1'
massql_filter: None
metadata_filename: NO_FILE
metadata_per_file_grouping: 'No'
min_cluster_size: '2'
min_peak_intensity: '0.0'
networking_max_shift: '1999'
networking_min_cosine: '0.7'
networking_min_matched_peaks: '6'
outdir: /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91
pm_tolerance: '0.02'
precursor_filter: 'yes'
redu_metadata_integration: 'No'
task: 0df811f274154242a7b349ac5e8d4b91
topology: classic
topology_cliquemincosine: '0.7'
topology_maxcomponent: '100'
topology_topk: '10'
usi: ''
window_filter: 'yes'
workflow_version: SERVER:0.1.2;WORKFLOW:0.5.8
workflowname: classical_networking_workflow
job_report.html 0000644 0000000 0000000 00013640137 14572074607 012642 0 ustar root root
[insane_austin] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[insane_austin]
Workflow execution completed successfully!
Run times
06-Mar-2024 14:07:24 - 06-Mar-2024 14:12:03
( duration: 4m 39s )
122 succeeded
0 cached
0 ignored
0 failed
Nextflow command
nextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_parameters.yaml -w /data/nf_data/server/nf_work/0df811f274154242a7b349ac5e8d4b91 -with-report /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_report.html -with-timeline /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/0df811f274154242a7b349ac5e8d4b91' -c /app/launchserver/nextflow.config
CPU-Hours
0.2
Launch directory
/data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91
Work directory
/data/nf_data/server/nf_work/0df811f274154242a7b349ac5e8d4b91
Project directory
/app/workflows_user/classical_networking_workflow
Script name
nf_workflow.nf
Script ID
90dd3383abd7c79cdea2a452cda7ddb6
Workflow session
e2f3e93c-f286-4bc1-abbc-a7387d5d36d4
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 UTC)
Resource Usage
These plots give an overview of the distribution of resource usage for each process.
CPU
Memory
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.html 0000644 0000000 0000000 00001063521 14572074607 013126 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14572074155 013206 5 ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000173670 14572074607 013561 0 ustar root root N E X T F L O W ~ version 21.10.0
Launching `/app/workflows_user/classical_networking_workflow/nf_workflow.nf` [insane_austin] - revision: 90dd3383ab
[- ] process > prepInputFiles -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary -
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > createMetadataFile -
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (5)
[- ] process > prepInputFiles [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[cd/ab50d8] process > summaryLibrary (7) [ 0%] 0 of 30
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > createMetadataFile [ 0%] 0 of 1
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (23)
[4e/32d68b] process > prepInputFiles (1) [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
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[- ] process > splitNetworkComponents -
executor > local (116)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[99/9c4804] process > librarySearchData (25) [ 59%] 32 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[99/9c4804] process > librarySearchData (25) [ 59%] 32 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [ 0%] 0 of 1
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[5c/a72096] process > librarySearchData (49) [ 64%] 35 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [ 0%] 0 of 1
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[94/827ec2] process > librarySearchData (44) [ 66%] 36 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [ 0%] 0 of 1
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[ac/d6d676] process > librarySearchData (39) [ 68%] 37 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [ 0%] 0 of 1
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[00/a87a49] process > librarySearchData (13) [ 70%] 38 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [ 0%] 0 of 1
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[84/bd209a] process > librarySearchData (22) [ 72%] 39 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[e6/0de62c] process > librarySearchData (31) [ 74%] 40 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[10/57de51] process > librarySearchData (14) [ 75%] 41 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[60/23cd17] process > librarySearchData (21) [ 77%] 42 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[e4/7cba26] process > librarySearchData (20) [ 79%] 43 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[d4/a2d1dc] process > librarySearchData (47) [ 81%] 44 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[38/90d688] process > librarySearchData (9) [ 83%] 45 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[39/29e209] process > librarySearchData (51) [ 85%] 46 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[eb/033142] process > librarySearchData (30) [ 87%] 47 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[af/6a6e44] process > librarySearchData (17) [ 88%] 48 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[78/cd1ff5] process > librarySearchData (33) [ 90%] 49 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[d7/502442] process > librarySearchData (46) [ 92%] 50 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[e8/173a72] process > librarySearchData (26) [ 94%] 51 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2e/7ed697] process > librarySearchData (15) [ 96%] 52 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[6d/a05ea8] process > librarySearchData (16) [ 98%] 53 of 54
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (117)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔
[- ] process > librarymergeResults -
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (118)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔
[85/5eac54] process > librarymergeResults [ 0%] 0 of 1
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (118)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔
[85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[- ] process > librarygetGNPSAnnotations -
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (119)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔
[85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[17/fa1996] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (120)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔
[85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[b5/cb40cc] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (120)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔
[85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[b5/cb40cc] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
executor > local (121)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔
[85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[b5/cb40cc] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[67/e9a2dd] process > createNetworkGraphML (1) [ 0%] 0 of 1
[- ] process > splitNetworkComponents -
executor > local (121)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔
[85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[b5/cb40cc] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[67/e9a2dd] process > createNetworkGraphML (1) [ 0%] 0 of 1
[- ] process > splitNetworkComponents -
executor > local (122)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔
[85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[b5/cb40cc] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[67/e9a2dd] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[97/04c0aa] process > splitNetworkComponents (1) [ 0%] 0 of 1
executor > local (122)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔
[85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[b5/cb40cc] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[67/e9a2dd] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[97/04c0aa] process > splitNetworkComponents (1) [100%] 1 of 1 ✔
executor > local (122)
[4e/32d68b] process > prepInputFiles (1) [100%] 1 of 1 ✔
[02/2e05c0] process > filesummary (1) [100%] 1 of 1 ✔
[ca/6f0a9e] process > mscluster (1) [100%] 1 of 1 ✔
[2d/82309b] process > librarySearchData (54) [100%] 54 of 54 ✔
[85/5eac54] process > librarymergeResults [100%] 1 of 1 ✔
[dd/01aba6] process > summaryLibrary (54) [100%] 54 of 54 ✔
[17/fa1996] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[51/c2d78c] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[dc/1d33c0] process > calculatePairs (1) [100%] 1 of 1 ✔
[7c/5d3e25] process > filterNetwork (1) [100%] 1 of 1 ✔
[4d/beb433] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[2c/36edda] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b3/189370] process > calculateGroupings (1) [100%] 1 of 1 ✔
[b5/cb40cc] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[67/e9a2dd] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[97/04c0aa] process > splitNetworkComponents (1) [100%] 1 of 1 ✔
Completed at: 06-Mar-2024 14:12:04
Duration : 4m 40s
CPU hours : 0.2
Succeeded : 122
nf_cmd.sh 0000644 0000000 0000000 00000001163 14572074155 011351 0 ustar root root nextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_parameters.yaml -w /data/nf_data/server/nf_work/0df811f274154242a7b349ac5e8d4b91 -with-report /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_report.html -with-timeline /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_dag.html -with-weblog http://localhost:4000/nf_weblog/0df811f274154242a7b349ac5e8d4b91 -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14572074602 011606 5 ustar root root nf_output/library/ 0000755 0000000 0000000 00000000000 14572074602 013252 5 ustar root root nf_output/library/merged_results_with_gnps.tsv 0000644 0000000 0000000 00000056270 14572074602 021130 0 ustar root root 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
CCMSLIB00010103132 227 specs_ms.mgf BERKELEY-LAB.mgf 0.979457 1982.01 0 0.0 6 0.0 252.109 1 temp/specs_ms.mgf227 1 2'-deoxyadenosine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 252.109 0.0 1 N/A N/A Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 """InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1""" N/A 3 Positive BERKELEY-LAB 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O3 OLXZPDWKRNYJJZ-RRKCRQDMSA-N OLXZPDWKRNYJJZ Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates
CCMSLIB00003139914 647 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.977828 1987.02 0 2.9682 11 0.00100708 339.289 1 temp/specs_ms.mgf647 1 Spectral Match to Monoelaidin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 339.29 356.293 1 2716532 N/A CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+ N/A 3 Positive GNPS-NIST14-MATCHES 339.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H40O4 RZRNAYUHWVFMIP-MDZDMXLPSA-N RZRNAYUHWVFMIP Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids
CCMSLIB00003136587 1795 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.976271 11964.7 0 0.0 8 0.0 732.553 1 temp/specs_ms.mgf1795 1 Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 732.553 0.0 1 95896563 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 732.553 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003135444 1863 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.972342 53975.5 0 3.8021 6 0.00299072 786.6 1 temp/specs_ms.mgf1863 1 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1 27098244 N/A CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A
CCMSLIB00003137100 246 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.971838 1992.1 0 0.0 10 0.0 256.263 1 temp/specs_ms.mgf246 1 Spectral Match to Palmitamide from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 256.263 255.256 1 629549 N/A CCCCCCCCCCCCCCCC(=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) N/A 3 Positive GNPS-NIST14-MATCHES 256.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO HSEMFIZWXHQJAE-UHFFFAOYSA-N HSEMFIZWXHQJAE Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids
CCMSLIB00003140150 1831 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.971015 54983.6 0 3.9426 6 0.00299072 758.57 1 temp/specs_ms.mgf1831 1 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 758.567 0.0 1 130614061 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 758.567 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003137838 1813 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.970896 6944.59 0 8.01186 7 0.00598145 746.568 1 temp/specs_ms.mgf1813 1 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 746.574 0.0 1 95403342 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 746.574 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003134571 1844 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.967694 42902.5 0 3.87105 7 0.00299072 772.583 1 temp/specs_ms.mgf1844 1 Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 772.586 771.614 1 799268636 N/A CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 772.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A DSWOVBIRJNAJAF-NVJOKYTBSA-N DSWOVBIRJNAJAF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A
CCMSLIB00003134771 1814 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.963442 17901.9 0 25.4249 6 0.0189819 746.607 1 temp/specs_ms.mgf1814 1 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 746.588 745.599 1 95403342 N/A CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 746.588 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A SIEDNCDNGMIKST-IYEJTHTFSA-N SIEDNCDNGMIKST Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A
CCMSLIB00003136108 1797 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.963007 30840.2 0 1.32944 7 0.000976562 734.569 1 temp/specs_ms.mgf1797 1 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 734.568 0.0 1 20664022 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 734.568 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003138207 1887 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.959301 42883.3 0 0.0 10 0.0 810.6 1 temp/specs_ms.mgf1887 1 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 810.6 0.0 1 35418598 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 810.6 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003138526 1313 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.949017 2000.0 0 9.58129 7 0.00500488 522.355 1 temp/specs_ms.mgf1313 1 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 522.36 0.0 1 19420565 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 522.36 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003138952 1861 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.948579 32982.2 0 2.57378 9 0.00201416 782.57 1 temp/specs_ms.mgf1861 1 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 782.568 759.578 1 26853316 N/A CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 N/A 3 Positive GNPS-NIST14-MATCHES 782.568 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A WTJKGGKOPKCXLL-VYOBOKEXSA-N WTJKGGKOPKCXLL Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A
CCMSLIB00003137749 194 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.930114 2936.84 0 0.0 6 0.0 245.129 1 temp/specs_ms.mgf194 1 Spectral Match to Phe-Pro from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 245.129 0.0 1 N/A N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 245.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003138155 1192 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.929561 1987.37 0 6.20069 8 0.00299072 482.324 1 temp/specs_ms.mgf1192 1 Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Piel Data deposited by eriche M+H 482.321 0.0 1 108273898 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 482.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003139498 389 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.925303 2804.86 0 17.4969 7 0.00497437 284.295 1 temp/specs_ms.mgf389 1 Spectral Match to Octadecanamide from NIST14 ESI QqQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 284.3 0.0 1 124265 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 284.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003136526 243 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.915859 1828.78 0 0.0 9 0.0 255.232 1 temp/specs_ms.mgf243 1 Spectral Match to cis-9-Hexadecenoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 255.232 254.225 1 373499 N/A CCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- N/A 3 Positive GNPS-NIST14-MATCHES 255.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N SECPZKHBENQXJG Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids
CCMSLIB00011427902 786 specs_ms.mgf LEAFBOT.mgf 0.908153 12763.2 0 2.71377 6 0.00100708 371.101 1 temp/specs_ms.mgf786 1 CAMPTOTHECIN ESI Orbitrap Commercial Cech Vicky Anderson M+Na 371.1 348.111 1 2114454 N/A CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O """InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3""" N/A 1 Positive LEAFBOT 371.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H16N2O4 VSJKWCGYPAHWDS-UHFFFAOYSA-N VSJKWCGYPAHWDS N/A N/A N/A Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids
CCMSLIB00000207364 1820 specs_ms.mgf MASSBANK.mgf 0.907132 2982.25 0 1.30472 6 0.000976562 748.485 1 temp/specs_ms.mgf1820 1 Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl- ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 748.484 0.0 1 81103-11-9 N/A CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC 1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 N/A 3 Positive MASSBANK 748.484 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C38H69NO13 AGOYDEPGAOXOCK-AVDMLEEESA-N AGOYDEPGAOXOCK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides
CCMSLIB00010085793 1888 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.898718 10947.9 0 2.47861 6 0.00201416 812.615 1 temp/specs_ms.mgf1888 1 PC(18:0/20:3); [M+H]+ C46H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 812.617 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 812.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003139075 1319 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.896324 6722.38 0 7.56586 8 0.00396729 524.371 1 temp/specs_ms.mgf1319 1 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 524.367 0.0 1 19420576 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 524.367 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00010084506 1835 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.889384 1998.16 0 7.92352 7 0.00604248 762.595 1 temp/specs_ms.mgf1835 1 PC(16:0/18:0); [M+H]+ C42H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 762.601 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 762.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00010094563 1912 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.884351 46888.8 0 0.0 7 0.0 834.601 1 temp/specs_ms.mgf1912 1 PC(18:0/22:6); [M+H]+ C48H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 834.601 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 834.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00006117162 1796 specs_ms.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.88187 6895.62 0 1.32962 7 0.000976562 734.468 1 temp/specs_ms.mgf1796 1 (-)-Erythromycin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 734.469 0.0 1 N/A CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 N/A 1 Positive BIRMINGHAM-UHPLC-MS-POS 734.469 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H67NO13 ULGZDMOVFRHVEP-RWJQBGPGSA-N ULGZDMOVFRHVEP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides
CCMSLIB00010090977 1878 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.879997 42940.9 0 2.51576 6 0.00201416 800.615 1 temp/specs_ms.mgf1878 1 PC(18:2/19:0); [M+H]+ C45H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 800.617 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 800.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00010064819 1875 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.878044 23930.0 0 0.0 6 0.0 796.586 1 temp/specs_ms.mgf1875 1 PC(17:0/20:4); [M+H]+ C45H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 796.586 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 796.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003137023 355 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.866895 1782.05 0 0.0 7 0.0 277.216 1 temp/specs_ms.mgf355 1 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 277.216 0.0 1 54739309 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00006581635 182 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.86015 5591.72 0 0.0 6 0.0 243.232 1 temp/specs_ms.mgf182 1 pentadecanoic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 243.232 242.225 1 N/A N/A CCCCCCCCCCCCCCC(O)=O """InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)""" WQEPLUUGTLDZJY-UHFFFAOYSA-N 1 Positive GNPS-SCIEX-LIBRARY 243.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H30O2 WQEPLUUGTLDZJY-UHFFFAOYSA-N WQEPLUUGTLDZJY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids
CCMSLIB00005739084 43 specs_ms.mgf MASSBANK.mgf 0.852844 10358.7 0 9.46701 6 0.0019989 211.142 1 temp/specs_ms.mgf43 1 Massbank:PR311142 Cyclo(leucylprolyl) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1 N/A N/A O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) N/A 3 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides
CCMSLIB00000842040 51 specs_ms.mgf MASSBANKEU.mgf 0.852799 12967.9 0 0.0 7 0.0 214.09 1 temp/specs_ms.mgf51 1 MassbankEU:SM878901 N-Butylbenzenesulfonamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 214.09 0.0 1 3622-84-2 N/A CCCCNS(=O)(=O)C1=CC=CC=C1 1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 N/A 3 Positive MASSBANKEU 214.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H15NO2S IPRJXAGUEGOFGG-UHFFFAOYSA-N IPRJXAGUEGOFGG Benzenoids Benzene and substituted derivatives Benzenesulfonamides Ornithine alkaloids Polyamines Alkaloids
CCMSLIB00003137289 1776 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.849976 9941.94 0 1.36304 13 0.000976562 716.458 1 temp/specs_ms.mgf1776 1 Spectral Match to Erythromycin from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H-H2O 716.459 0.0 1 114078 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 716.459 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003137784 1439 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.844297 1956.06 0 1.73287 11 0.000976562 563.551 1 temp/specs_ms.mgf1439 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel 2M+H 563.552 0.0 1 301020 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 563.552 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003134511 643 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.828902 1896.89 0 2.97652 6 0.00100708 338.342 1 temp/specs_ms.mgf643 1 Spectral Match to 13-Docosenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Piel Data deposited by eriche M+H 338.341 337.335 1 112845 N/A CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- N/A 3 Positive GNPS-NIST14-MATCHES 338.341 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H43NO UAUDZVJPLUQNMU-KTKRTIGZSA-N UAUDZVJPLUQNMU Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids
CCMSLIB00003139895 284 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.815455 4790.69 0 0.0 8 0.0 265.252 1 temp/specs_ms.mgf284 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-NH3 265.252 0.0 1 301020 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 265.252 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003137194 25 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.812919 3187.69 0 0.0 6 0.0 205.195 1 temp/specs_ms.mgf25 1 Spectral Match to cis-7,10,13,16-Docosatetraenoic acid from NIST14 ESI IT/ion trap Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt 205.2 205.195 0.0 1 28874580 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003134517 376 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.79133 8380.0 0 0.0 7 0.0 282.279 1 temp/specs_ms.mgf376 1 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Piel Data deposited by eriche M+H 282.279 281.272 1 301020 N/A CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- N/A 3 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids
CCMSLIB00005436264 1357 specs_ms.mgf GNPS-LIBRARY.mgf 0.763425 12262.4 0 1.93522 6 0.0010376 536.166 1 temp/specs_ms.mgf1357 1 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 536.165 0.0 0 3 Positive GNPS-LIBRARY 536.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00005725033 17 specs_ms.mgf GNPS-LIBRARY.mgf 0.757302 2444.21 0 0.0 6 0.0 203.179 1 temp/specs_ms.mgf17 1 1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol ESI Orbitrap Isolated Wolfender Luis Quiros-Guerrero M-H2O+H 203.179 220.183 1 N/A N/A CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3 N/A 1 Positive GNPS-LIBRARY 203.179 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H24O BUPJOLXWQXEJSQ-UHFFFAOYSA-N BUPJOLXWQXEJSQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Guaiane sesquiterpenoids Terpenoids
CCMSLIB00010088655 1839 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.747798 26119.1 0 6.51208 9 0.00500488 768.549 1 temp/specs_ms.mgf1839 1 PE(18:0/20:4); [M+H]+ C43H79N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 768.554 0.0 1 N/A N/A N/A N/A N/A 1 Positive PNNL-LIPIDS-POSITIVE 768.554 UPDATE-SINGLE-ANNOTATED-GOLD Gold N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00003134769 1265 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.726763 9721.71 0 0.0 9 0.0 510.356 1 temp/specs_ms.mgf1265 1 Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 510.356 0.0 1 50930239 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 510.356 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00005722215 364 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.724453 2579.91 0 3.60659 7 0.00100708 279.232 1 temp/specs_ms.mgf364 1 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M-2H2O+H]+ 279.233 314.246 1 N/A N/A CCCCCCCCC1OC1C(O)CCCCCCC(O)=O InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21) N/A 3 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 279.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O4 GQEOLYBERRZZCE-UHFFFAOYSA-N GQEOLYBERRZZCE Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Octadecanoids Other Octadecanoids Fatty acids
CCMSLIB00003135408 1830 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.709311 1967.28 0 0.0 7 0.0 756.553 1 temp/specs_ms.mgf1830 1 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Chris Turck Data deposited by fevargas M+Na 756.553 0.0 1 63898 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 756.553 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
nf_output/networking/ 0000755 0000000 0000000 00000000000 14572074606 014001 5 ustar root root nf_output/networking/pairs_with_components.tsv 0000644 0000000 0000000 00000026343 14572074204 021157 0 ustar root root CLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ
491 675 1 0.9032 -44.027
491 947 1 0.8076 -114.032
328 480 1 0.8588 -28.031
480 995 1 0.768 -130.027
557 740 1 0.7068 -44.015
557 947 1 0.8123 -100.016
557 995 1 0.8493 -114.032
557 1111 1 0.7973 -144.043
724 947 1 0.7416 297.193
328 995 1 0.8186 -158.058
995 1771 1 0.7537 -283.172
947 1111 1 0.8612 -44.027
995 1111 1 0.8507 -30.011
947 1376 1 0.8551 -124.198
1376 1454 1 0.8826 -28.031
947 995 1 0.8373 -14.016
947 1454 1 0.7944 -152.229
740 947 1 0.7205 -56.001
2130 2143 2 0.97 -62.024
2133 2143 2 0.9744 -37.019
2136 2143 2 0.9695 -23.997
2143 2152 2 0.9774 -38.008
2143 2153 2 0.9791 -40.021
2143 2154 2 0.9769 -42.036
2143 2156 2 0.9806 -66.038
2143 2158 2 0.9733 -90.038
2130 2144 2 0.98 -66.05
2136 2144 2 0.9743 -28.023
2140 2144 2 0.9748 -16.037
2141 2144 2 0.9841 -14.02
2144 2145 2 0.9795 -9.981
2144 2146 2 0.9806 -11.994
2144 2150 2 0.9783 -24.001
2144 2153 2 0.984 -35.995
2144 2154 2 0.9823 -38.01
2144 2156 2 0.9853 -62.012
2136 2150 2 0.9599 -52.024
2150 2156 2 0.9698 -38.011
2130 2156 2 0.9698 -128.062
2141 2156 2 0.9869 -76.032
2145 2156 2 0.9863 -52.031
2146 2156 2 0.9836 -50.018
2152 2156 2 0.9876 -28.03
2153 2156 2 0.987 -26.017
2154 2156 2 0.9903 -24.002
2156 2158 2 0.9866 -24.0
2140 2154 2 0.9748 -54.047
2141 2154 2 0.9959 -52.03
2145 2154 2 0.9905 -28.029
2146 2154 2 0.9919 -26.016
2152 2154 2 0.9763 -4.028
2153 2154 2 0.991 -2.015
2154 2158 2 0.9849 -48.002
2130 2132 2 0.9657 -24.002
2130 2136 2 0.9709 -38.027
2130 2140 2 0.9666 -50.013
2130 2141 2 0.9801 -52.03
2130 2152 2 0.9793 -100.032
2132 2133 2 0.9594 -1.003
2133 2140 2 0.9772 -25.008
2133 2141 2 0.9805 -27.025
2133 2146 2 0.9812 -53.039
2132 2152 2 0.9758 -76.03
2140 2152 2 0.9739 -50.019
2141 2152 2 0.9836 -48.002
2145 2152 2 0.9923 -24.001
2152 2153 2 0.9832 -2.013
2152 2158 2 0.9822 -52.03
2145 2158 2 0.9823 -76.031
2146 2158 2 0.9717 -74.018
2153 2158 2 0.9771 -50.017
2155 2158 2 0.9727 -26.019
2140 2141 2 0.9899 -2.017
2141 2145 2 0.9924 -24.001
2141 2146 2 0.9918 -26.014
2141 2153 2 0.9878 -50.015
2132 2145 2 0.9786 -52.029
2140 2145 2 0.9841 -26.018
2145 2146 2 0.9865 -2.013
2145 2153 2 0.9906 -26.014
2140 2153 2 0.9818 -52.032
2146 2153 2 0.9886 -24.001
2140 2146 2 0.9855 -28.031
1909 2072 3 0.8775 1440.411
2072 2073 3 0.8649 -1.001
2072 2074 3 0.7616 -1.997
1909 2073 3 0.7882 1439.41
2073 2074 3 0.8067 -0.996
1192 1313 4 0.9404 -40.031
1260 1313 4 0.9518 -14.015
1313 1319 4 0.9062 -2.016
1313 1371 4 0.8277 -16.033
2049 2113 4 0.7631 -300.243
2109 2113 4 0.9227 -23.997
1260 2049 4 0.8651 -483.333
1371 2049 4 0.7864 -453.285
2049 2109 4 0.8262 -276.246
1192 1260 4 0.9354 -26.016
1227 1265 4 0.934 -14.016
1265 1319 4 0.8738 -14.015
1265 1371 4 0.8205 -28.032
1319 1370 4 0.8765 -13.979
1723 1839 4 0.7446 -76.027
1839 1869 4 0.7165 -24.004
1191 1227 4 0.7127 -14.016
1227 1319 4 0.8107 -28.031
1227 1371 4 0.7654 -42.048
1227 1723 4 0.7408 -196.182
1138 1191 4 0.7054 -14.015
1319 1371 4 0.855 -14.017
1260 1319 4 0.891 -16.031
2108 2109 4 0.965 -14.016
2109 2112 4 0.9631 -14.015
2108 2112 4 0.9654 -28.031
1753 1948 5 0.9926 -159.056
1795 1948 5 0.9881 -130.078
1813 1948 5 0.9892 -116.063
1814 1948 5 0.9892 -116.024
1831 1948 5 0.9858 -104.061
1844 1948 5 0.993 -90.048
1861 1948 5 0.9863 -80.061
1878 1948 5 0.9913 -62.016
1912 1948 5 0.986 -28.03
1753 1782 5 0.9885 -17.017
1782 1904 5 0.9751 -104.031
1795 1887 5 0.9922 -78.047
1813 1887 5 0.9874 -64.032
1814 1887 5 0.9882 -63.993
1831 1887 5 0.9898 -52.03
1844 1887 5 0.9907 -38.017
1861 1887 5 0.9924 -28.03
1863 1887 5 0.9954 -24.0
1878 1887 5 0.9912 -9.985
1887 1888 5 0.9918 -2.015
1887 1912 5 0.9928 -24.001
1795 1863 5 0.9925 -54.047
1813 1863 5 0.9862 -40.032
1831 1863 5 0.9903 -28.03
1861 1863 5 0.9888 -4.03
1863 1878 5 0.9863 -14.015
1863 1888 5 0.996 -26.015
1863 1912 5 0.9889 -48.001
1753 1861 5 0.9885 -78.995
1795 1861 5 0.9941 -50.017
1813 1861 5 0.986 -36.002
1831 1861 5 0.998 -24.0
1844 1861 5 0.9899 -9.987
1861 1912 5 0.9972 -52.031
1753 1912 5 0.9877 -131.026
1795 1912 5 0.9914 -102.048
1813 1912 5 0.9858 -88.033
1831 1912 5 0.9943 -76.031
1795 1813 5 0.9893 -14.015
1813 1814 5 0.9863 -0.039
1813 1831 5 0.9872 -12.002
1813 1878 5 0.9876 -54.047
1878 1915 5 0.9865 -38.016
1888 1915 5 0.9837 -26.016
1875 1904 5 0.9827 -28.037
1753 1814 5 0.9913 -43.032
1753 1831 5 0.9885 -54.995
1753 1844 5 0.996 -69.008
1753 1878 5 0.9925 -97.04
1753 1897 5 0.9885 -117.008
1797 1814 5 0.9872 -12.038
1797 1844 5 0.9892 -38.014
1797 1878 5 0.9863 -66.046
1795 1831 5 0.9952 -26.017
1831 1844 5 0.9902 -14.013
1814 1897 5 0.9881 -73.976
1844 1897 5 0.9918 -48.0
1878 1897 5 0.991 -19.968
1795 1844 5 0.9914 -40.03
1814 1844 5 0.9964 -25.976
1844 1878 5 0.9976 -28.032
1795 1814 5 0.9881 -14.054
1795 1878 5 0.9889 -68.062
1814 1878 5 0.9954 -54.008
196 204 6 0.8948 -2.016
204 442 6 0.7247 -47.001
786 1046 7 0.8416 -74.019
959 1012 8 0.7167 -15.995
865 965 8 0.7373 -32.026
965 1012 8 0.7283 -14.015
965 1026 8 0.7404 -18.011
799 865 8 0.7736 -15.996
656 729 8 0.767 -15.995
729 799 8 0.7132 -15.994
656 739 8 0.7864 -18.011
858 1158 8 0.8697 -84.021
799 858 8 0.7549 -14.016
264 268 9 0.8174 -0.112
763 840 10 0.7408 -18.011
840 902 10 0.7021 -17.026
1374 1776 11 0.8097 -176.104
1430 1776 11 0.8133 -158.094
1742 1776 11 0.9271 -18.01
1776 1781 11 0.8022 -3.997
1776 1790 11 0.912 -14.016
1776 1796 11 0.9434 -18.01
1776 1806 11 0.9426 -25.998
1776 1819 11 0.8806 -31.99
1776 1820 11 0.9513 -32.027
1776 1833 11 0.8709 -44.007
1374 1477 11 0.8907 -36.02
1430 1477 11 0.9092 -18.01
1477 1819 11 0.887 -172.074
1714 1751 11 0.8097 -18.011
1751 1781 11 0.7051 -18.012
1751 1796 11 0.7765 -32.025
1751 1806 11 0.76 -40.013
1751 1811 11 0.8422 -44.008
1751 1820 11 0.7978 -46.042
1374 1430 11 0.9374 -18.01
1374 1742 11 0.7629 -158.094
1374 1781 11 0.833 -180.101
1374 1790 11 0.7452 -190.12
1374 1819 11 0.9042 -208.094
1381 1430 11 0.9202 -14.015
1742 1833 11 0.8085 -62.017
1781 1833 11 0.7171 -40.01
1790 1833 11 0.7937 -29.991
1796 1833 11 0.9414 -25.997
1806 1833 11 0.8595 -18.009
1820 1833 11 0.884 -11.98
1430 1790 11 0.7544 -172.11
1742 1790 11 0.9049 -32.026
1781 1790 11 0.8073 -10.019
1790 1796 11 0.8578 -3.994
1790 1806 11 0.888 -11.982
1790 1819 11 0.8097 -17.974
1790 1820 11 0.9013 -18.011
1430 1819 11 0.8997 -190.084
1742 1819 11 0.8333 -50.0
1781 1819 11 0.8572 -27.993
1796 1819 11 0.8488 -13.98
1806 1819 11 0.8183 -5.992
1819 1820 11 0.8923 -0.037
1430 1742 11 0.7686 -140.084
1742 1781 11 0.8115 -22.007
1742 1796 11 0.8802 -36.02
1742 1806 11 0.8953 -44.008
1742 1820 11 0.9114 -50.037
1781 1806 11 0.7448 -22.001
1796 1806 11 0.9346 -7.988
1806 1811 11 0.8289 -3.995
1806 1820 11 0.9301 -6.029
1781 1796 11 0.7788 -14.013
1781 1820 11 0.8437 -28.03
1796 1811 11 0.8303 -11.983
1796 1820 11 0.9396 -14.017
1811 1820 11 0.8142 -2.034
571 618 12 0.9864 -14.016
618 696 12 0.9549 -17.026
618 809 12 0.9299 -44.026
618 823 12 0.7356 -47.038
618 882 12 0.8431 -61.053
618 1022 12 0.7258 -105.079
882 1616 12 0.735 -250.141
978 1616 12 0.746 -220.13
1424 1616 12 0.8513 -88.052
1506 1616 12 0.7909 -60.022
571 696 12 0.9519 -31.042
696 809 12 0.8727 -27.0
696 823 12 0.7169 -30.012
696 882 12 0.9314 -44.027
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882 1424 12 0.7756 -162.089
978 1424 12 0.796 -132.078
1022 1424 12 0.8272 -118.063
1424 1506 12 0.879 -28.03
809 978 12 0.701 -47.038
823 978 12 0.8541 -44.026
882 978 12 0.7363 -30.011
978 1022 12 0.8522 -14.015
978 1506 12 0.743 -160.108
571 882 12 0.8428 -75.069
809 882 12 0.934 -17.027
823 882 12 0.8981 -14.015
882 1022 12 0.886 -44.026
882 1506 12 0.7469 -190.119
571 809 12 0.9055 -58.042
809 823 12 0.8389 -3.012
809 1022 12 0.7579 -61.053
571 1022 12 0.7324 -119.095
823 1022 12 0.7441 -58.041
1022 1506 12 0.8379 -146.093
1407 1484 13 0.789 -28.031
1448 1484 13 0.8994 -14.015
1361 1407 13 0.7702 -15.995
1361 1702 13 0.7777 -146.022
1361 1736 13 0.7043 -160.037
1361 2026 13 0.7524 -422.185
1407 1448 13 0.8216 -14.016
1448 1487 13 0.8097 -15.995
1448 1736 13 0.7969 -130.026
1407 1736 13 0.7852 -144.042
1702 1736 13 0.7251 -14.015
1407 1487 13 0.7819 -30.011
1453 1487 13 0.7532 -14.016
1068 1702 13 0.7124 -231.028
1300 1702 13 0.7262 -162.053
1407 1702 13 0.7169 -130.027
1394 1407 13 0.779 -3.994
1068 1907 13 0.7014 -377.127
1907 2026 13 0.7008 -130.064
1068 2026 13 0.7255 -507.191
1407 1417 13 0.7121 -2.016
1407 1453 13 0.8308 -15.995
1407 2026 13 0.7018 -406.19
1417 1453 13 0.7114 -13.979
783 851 14 0.7269 -15.995
1525 1559 15 0.7185 -14.016
1559 1586 15 0.7017 -14.015
924 968 16 0.7249 -14.016
238 376 17 0.8716 -28.031
243 376 17 0.7135 -27.047
299 376 17 0.8367 -14.015
376 437 17 0.8014 -11.005
376 527 17 0.869 -28.031
376 647 17 0.7096 -57.01
376 833 17 0.7043 -99.02
376 898 17 0.765 -117.031
238 437 17 0.7414 -39.036
284 437 17 0.8429 -28.032
299 437 17 0.7788 -25.02
437 511 17 0.8049 -15.01
437 527 17 0.7236 -17.026
437 647 17 0.8381 -46.005
437 833 17 0.8445 -88.015
437 898 17 0.7387 -106.026
238 243 17 0.8263 -0.984
243 303 17 0.7601 -14.015
243 527 17 0.7823 -55.078
238 647 17 0.7248 -85.041
284 647 17 0.939 -74.037
511 647 17 0.7091 -30.995
647 833 17 0.8562 -42.01
647 898 17 0.7503 -60.021
238 284 17 0.747 -11.004
284 299 17 0.7047 -3.012
284 833 17 0.8204 -116.047
284 898 17 0.7233 -134.058
299 511 17 0.703 -40.03
511 833 17 0.724 -73.005
833 898 17 0.7696 -18.011
299 643 17 0.8246 -70.078
898 1439 17 0.7338 -164.241
238 299 17 0.8397 -14.016
299 527 17 0.7338 -42.046
299 898 17 0.7472 -131.046
238 527 17 0.9552 -56.062
238 898 17 0.7285 -145.062
527 898 17 0.7021 -89.0
772 849 18 0.7172 -18.011
689 849 18 0.7322 -36.022
849 909 18 0.7683 -17.026
1836 1890 19 0.8993 -52.035
1835 1836 19 0.9332 -1.003
1835 1865 19 0.9863 -27.021
1836 1865 19 0.931 -26.018
1634 1668 20 0.8409 -14.018
918 962 22 0.908 -28.032
962 1001 22 0.7678 -23.998
962 1004 22 0.7958 -26.014
962 1043 22 0.7728 -47.998
918 955 22 0.9038 -24.0
955 1001 22 0.8636 -28.03
955 1254 22 0.719 330.128
920 1254 22 0.7027 308.128
1001 1004 22 0.7872 -2.016
1004 1043 22 0.7762 -21.984
1001 1254 22 0.7518 358.158
1181 1254 22 0.9729 -28.032
1001 1043 22 0.8246 -24.0
1001 1181 22 0.7351 386.19
46 53 23 0.755 -2.016
46 119 23 0.8364 -18.011
237 364 23 0.7661 -25.021
237 450 23 0.8354 -42.047
237 588 23 0.7517 -70.078
53 367 23 0.8564 -66.083
275 367 23 0.7223 -17.026
359 367 23 0.7981 -2.015
367 450 23 0.7718 -15.995
367 588 23 0.7998 -44.026
275 359 23 0.8267 -15.011
275 588 23 0.8383 -61.052
359 450 23 0.7798 -18.01
364 450 23 0.703 -17.026
450 588 23 0.8208 -28.031
2 359 23 0.7227 -78.084
359 588 23 0.8162 -46.041
1830 1858 24 0.7764 -23.999
1856 1858 24 0.8216 0.0
1858 1934 24 0.7294 -76.029
1830 1856 24 0.8234 -23.999
1830 1934 24 0.8155 -100.028
1856 1934 24 0.8641 -76.029
872 876 25 0.7192 -1.004
872 973 25 0.824 -32.027
973 1021 25 0.8228 -14.015
75 135 26 0.8567 -14.016
1601 1631 30 0.71 -14.016
1919 1920 31 0.785 -1.006
1919 1927 31 0.7712 -17.032
1898 1927 31 0.9326 -58.04
1920 1927 31 0.7729 -16.026
985 1206 32 0.8637 -59.037
598 720 33 0.7237 -27.996
1840 2148 35 0.7524 -41.055
1899 2148 35 0.8657 62.159
2148 2149 35 0.9471 -1.011
1899 2149 35 0.878 61.148
1339 1387 36 0.8399 -14.016
1744 1981 38 0.7657 307.235
1679 1716 39 0.8132 -14.016
671 801 40 0.8185 -30.011
748 1013 43 0.7101 -74.036
1242 1337 44 0.7941 -30.01
1337 1386 44 0.8861 -14.016
650 651 45 0.8706 -0.036
246 389 46 0.9289 -28.032
1609 1640 47 0.8114 -15.995
1234 1275 51 0.8143 -14.016
1234 1295 51 0.7594 -18.01
1630 1632 52 0.7082 -0.993
541 593 53 0.9556 -14.016
nf_output/networking/clustersummary_with_groups.tsv 0000644 0000000 0000000 00000062656 14572074201 022276 0 ustar root root cluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean
1 2 200.098 1 200.098 1342610.0 6.17945
2 2 200.164 1 200.164 886442.0 7.812875
8 2 202.086 1 202.086 1611100.0 5.422058333333333
9 2 202.086 1 202.086 1283770.0 3.477733333333333
17 3 203.179 1 203.179 2886840.0 5.818833333333333
22 2 205.097 1 205.097 1658320.0 2.98495
25 4 205.195 1 205.195 12510900.0 9.63645
27 4 206.081 1 206.081 3559210.0 2.7198
29 3 207.032 1 207.032 1561760.0 15.663394444444444
30 2 207.073 1 207.073 2539180.0 4.891824999999999
31 11 207.159 1 207.159 8632600.0 4.361145454545454
36 3 208.944 1 208.944 1539620.0 0.8184238333333332
42 7 211.087 1 211.087 115252000.0 6.8555738095238095
43 11 211.142 1 211.142 133008000.0 4.210752878787879
44 2 211.133 1 211.133 5312600.0 6.14375
46 2 212.164 1 212.164 7222910.0 7.708258333333333
51 13 214.09 1 214.09 8437770.0 13.45238205128205
53 2 214.18 1 214.18 3946690.0 8.08445
61 52 217.108 1 217.108 62461000.0 6.713375592948718
62 4 217.957 1 217.957 9354610.0 3.284095833333333
67 2 219.138 1 219.138 1727400.0 8.767425
69 2 220.097 1 220.097 1681590.0 3.369458333333333
71 2 220.097 1 220.097 2083090.0 1.9428758333333331
75 3 221.117 1 221.117 10605100.0 7.009144444444444
79 2 223.052 1 223.052 3286340.0 3.985975
80 9 223.064 1 223.064 17793600.0 6.972271666666667
81 4 223.064 1 223.064 4593520.0 9.1660875
83 2 223.064 1 223.064 1990410.0 5.890133333333333
90 2 223.064 1 223.064 2552280.0 1.6584266666666667
93 2 223.988 1 223.988 1724750.0 9.069891666666669
94 2 225.102 1 225.102 10278200.0 5.6492
100 2 227.07 1 227.07 6659370.0 6.167941666666667
103 2 227.081 1 227.081 7866320.0 6.617275
109 2 228.232 1 228.232 3336180.0 9.945775
119 2 230.175 1 230.175 4294080.0 7.788625
123 2 232.097 1 232.097 1922340.0 5.226641666666667
126 2 233.117 1 233.117 7503180.0 6.121425
134 3 235.087 1 235.087 4421170.0 4.5533
135 4 235.133 1 235.133 15399800.0 5.952454166666667
136 5 235.169 1 235.169 2573390.0 15.113433333333331
142 19 236.939 1 236.939 14397500.0 5.181060815789474
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1723 7 692.522 1 692.522 2487150.0 10.459776190476193
1734 3 694.286 1 694.286 6408110.0 7.103327777777778
1736 2 696.265 1 696.265 4764110.0 6.344849999999999
1737 2 696.266 1 696.266 828267.0 5.414508333333334
1742 3 698.448 1 698.448 2100720.0 5.544427777777777
1744 8 2093.65 3 698.549 15821600.0 13.286791666666666
1751 6 702.443 1 702.443 9554700.0 5.226233333333333
1753 29 703.575 1 703.575 73203200.0 8.583022413793103
1757 5 705.593 1 705.593 4694910.0 12.56235
1760 2 706.54 1 706.54 849144.0 10.603066666666669
1770 2 713.27 1 713.27 4022480.0 6.6742
1771 5 713.416 1 713.416 3592590.0 7.840593333333333
1772 3 2138.68 3 713.559 3065890.0 13.647333333333334
1773 2 2138.68 3 713.56 1845530.0 13.204683333333334
1776 10 716.458 1 716.458 967104000.0 5.458508333333333
1778 2 717.52 1 717.52 3330270.0 9.573816666666668
1779 4 719.574 1 719.574 5320640.0 11.577358333333333
1781 2 720.455 1 720.455 1539770.0 4.354491666666666
1782 18 720.592 1 720.592 23295100.0 10.777441666666668
1783 2 721.589 1 721.589 3450340.0 11.106616666666667
1790 2 730.474 1 730.474 2760700.0 5.5075666666666665
1792 2 732.453 1 732.453 10278900.0 5.726566666666667
1795 12 732.553 1 732.553 69553700.0 10.182244444444445
1796 7 734.468 1 734.468 199096000.0 5.002328571428572
1797 31 734.569 1 734.569 108116000.0 10.447755913978494
1801 3 738.44 1 738.44 5184300.0 5.303611111111111
1803 4 739.504 1 739.504 1882660.0 13.857695833333333
1806 6 742.456 1 742.456 16898700.0 6.185113888888889
1807 2 742.544 1 742.544 848955.0 12.532291666666666
1809 2 745.319 1 745.319 3342360.0 6.356566666666667
1811 2 746.451 1 746.451 1522340.0 4.866091666666667
1813 7 746.568 1 746.568 8548800.0 9.70117619047619
1814 18 746.607 1 746.607 18402700.0 10.975703703703704
1815 2 2239.74 3 747.248 1390070.0 13.340825
1817 4 2240.76 3 747.585 3061230.0 13.513575
1819 2 748.448 1 748.448 25662300.0 4.538625
1820 3 748.485 1 748.485 5281160.0 5.132650000000001
1821 2 748.58 1 748.58 2719740.0 10.635308333333334
1830 2 756.553 1 756.553 1531620.0 12.53465
1831 55 758.57 1 758.57 3877040000.0 9.268809090909093
1833 3 760.465 1 760.465 190893000.0 5.236483333333333
1835 2 762.595 1 762.595 35663600.0 10.923658333333332
1836 2 763.598 1 763.598 8924840.0 12.4003
1839 28 768.549 1 768.549 51940500.0 9.591193452380953
1840 5 1538.1 2 769.55 6025980.0 12.645043333333334
1844 43 772.583 1 772.583 102837000.0 10.115231395348838
1852 2 777.281 1 777.281 2905410.0 10.4425
1856 15 780.552 1 780.552 184412000.0 12.52808
1858 2 780.552 1 780.552 3737350.0 13.697483333333334
1861 33 782.57 1 782.57 619233000.0 7.392126262626263
1863 54 786.6 1 786.6 2061520000.0 9.330505864197532
1865 3 789.616 1 789.616 70661000.0 11.843022222222222
1869 12 792.553 1 792.553 9971670.0 7.146593055555556
1871 2 794.602 1 794.602 1294350.0 11.595225
1874 2 796.52 1 796.52 2900540.0 12.910991666666668
1875 24 796.586 1 796.586 52237300.0 11.192198611111111
1878 43 800.615 1 800.615 116097000.0 10.342756201550388
1885 7 808.585 1 808.585 13519000.0 5.991038095238095
1887 43 810.6 1 810.6 1232600000.0 10.219394186046513
1888 11 812.615 1 812.615 42766100.0 6.386169696969697
1890 2 815.633 1 815.633 3086400.0 13.121391666666668
1897 13 820.583 1 820.583 25971500.0 10.315010256410256
1898 13 1640.32 2 820.66 57524700.0 12.973870512820511
1899 3 1641.31 2 821.157 8037100.0 11.863033333333334
1904 20 824.623 1 824.623 23121100.0 11.226635833333331
1907 3 828.349 1 828.349 69502700.0 7.801155555555556
1909 8 2494.71 3 832.236 24482300.0 13.33019375
1911 3 833.537 1 833.537 3480500.0 4.980677777777777
1912 47 834.601 1 834.601 631428000.0 9.151875177304964
1915 30 838.631 1 838.631 73180200.0 10.662172777777778
1919 3 1681.33 2 841.164 3666280.0 12.829922222222224
1920 9 1682.33 2 841.667 10933400.0 13.114818518518518
1924 4 842.668 1 842.668 2627680.0 11.654458333333332
1926 3 848.619 1 848.619 1365530.0 10.466033333333334
1927 11 1698.36 2 849.68 31834700.0 12.917974242424242
1928 3 1699.36 2 850.179 3183310.0 11.598394444444445
1933 3 856.38 1 856.38 341021000.0 9.167811111111112
1934 20 856.581 1 856.581 20129300.0 11.125676666666669
1948 20 862.631 1 862.631 28075400.0 10.528169166666666
1949 2 863.315 1 863.315 3936680.0 8.111766666666666
1961 2 1742.39 2 871.693 3170400.0 12.702583333333331
1964 2 1742.39 2 871.693 3708770.0 13.390416666666669
1976 3 888.371 1 888.371 14773600.0 8.310516666666667
1978 2 1786.41 2 893.704 4862640.0 11.677591666666665
1981 11 1786.41 2 893.706 73544300.0 13.18304393939394
1986 2 903.489 1 903.489 673131.0 8.889725
1992 2 1830.44 2 915.719 4246410.0 13.064958333333331
2018 2 1888.48 2 944.741 1580390.0 13.351516666666669
2026 2 958.413 1 958.413 6663610.0 7.81335
2033 4 1930.53 2 965.764 17683200.0 13.575841666666664
2049 2 991.673 1 991.673 4064750.0 8.616216666666666
2051 2 1988.57 2 994.783 1265410.0 12.856033333333333
2068 2 2076.63 2 1038.81 2211760.0 13.817833333333333
2072 7 1054.3 1 1054.3 26724400.0 12.33902619047619
2073 10 1055.3 1 1055.3 81394100.0 12.926605
2074 2 1056.3 1 1056.3 2612350.0 11.62355
2075 4 2119.58 2 1060.29 4790570.0 13.414066666666669
2079 3 1070.85 1 1070.85 1766160.0 11.747955555555556
2107 2 1239.89 1 1239.89 2984280.0 8.723158333333334
2108 2 1253.9 1 1253.9 2495410.0 8.644758333333332
2109 3 1267.92 1 1267.92 5162630.0 9.071422222222225
2112 3 1281.93 1 1281.93 5202040.0 9.202016666666664
2113 2 1291.92 1 1291.92 2204240.0 9.182316666666669
2120 2 1431.91 1 1431.91 5705660.0 5.484775
2130 8 1492.13 1 1492.13 9100380.0 11.311558333333334
2132 24 1516.13 1 1516.13 137264000.0 10.831427083333333
2133 3 1517.14 1 1517.14 43273900.0 11.405755555555556
2136 4 1530.16 1 1530.16 3753830.0 10.8072625
2139 2 1540.13 1 1540.13 3391640.0 8.769291666666668
2140 5 1542.14 1 1542.14 18381600.0 8.91874
2141 27 1544.16 1 1544.16 243788000.0 11.066324074074076
2142 2 3107.28 2 1554.14 2175640.0 11.919925
2143 6 1554.16 1 1554.16 6834080.0 10.873138888888889
2144 11 1558.18 1 1558.18 14413300.0 10.884784848484848
2145 22 1568.16 1 1568.16 139558000.0 10.613124242424242
2146 14 1570.18 1 1570.18 119072000.0 11.82900476190476
2147 2 1578.16 1 1578.16 2123210.0 10.964325
2148 2 1579.16 1 1579.16 2729510.0 10.893791666666669
2149 2 1580.17 1 1580.17 2331690.0 10.852666666666668
2150 4 1582.18 1 1582.18 4628780.0 10.511304166666667
2152 11 1592.16 1 1592.16 34438900.0 9.983245454545454
2153 17 1594.18 1 1594.18 68233800.0 10.85468725490196
2154 11 1596.19 1 1596.19 61697900.0 11.415601515151517
2155 3 1618.17 1 1618.17 5199470.0 9.318816666666663
2156 18 1620.19 1 1620.19 54655500.0 10.85593888888889
2158 7 1644.19 1 1644.19 10284200.0 10.235385714285714
2159 2 1645.2 1 1645.2 3563180.0 11.032408333333333
nf_output/networking/network.graphml 0000644 0000000 0000000 00000553203 14572074605 017055 0 ustar root root
1596.19
11.42
11.42
0
2
1580.17
10.85
10.85
0
35
746.568
9.7
9.7
0
5
Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
1542.14
8.92
8.92
0
2
538.35
9.46
9.46
0
4
367.248
7.15
7.15
0
18
424.364
10.27
10.27
0
12
1558.18
10.88
10.88
0
2
374.138
6.9
6.9
0
8
732.553
10.18
10.18
0
5
Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
666.293
6.33
6.33
0
20
1592.16
9.98
9.98
0
2
1267.92
9.07
9.07
0
4
340.393
10.61
10.61
0
45
423.191
8.97
8.97
0
16
772.583
10.12
10.12
0
5
Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
840.521
6.67
6.67
0
22
438.191
8.28
8.28
0
25
536.228
7.46
7.46
0
13
698.448
5.54
5.54
0
11
756.553
12.53
12.53
0
24
Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
544.349
5.22
5.22
0
11
746.607
10.98
10.98
0
5
Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
1570.18
11.83
11.83
0
2
652.275
5.83
5.83
0
20
460.255
3.03
3.03
0
1
546.249
8.16
8.16
0
44
482.324
8.79
8.79
0
4
682.25
5.97
5.97
0
13
445.12
14.72
14.72
0
7
451.222
7.79
7.79
0
13
256.263
11.19
11.19
0
46
Spectral Match to Palmitamide from NIST14
CCCCCCCCCCCCCCCC(=O)N
InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
Primary amides
Fatty acids
595.257
8.59
8.59
0
15
383.243
7.3
7.3
0
10
558.364
5.1
5.1
0
11
254.211
8.45
8.45
0
23
644.494
9.96
9.96
0
12
230.175
7.79
7.79
0
23
487.095
7.14
7.14
0
32
400.269
8.19
8.19
0
10
1530.16
10.81
10.81
0
2
792.553
7.15
7.15
0
4
436.175
8.04
8.04
0
8
265.252
10.89
10.89
0
17
Spectral Match to 9-Octadecenamide, (Z)- from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
340.357
9.6
9.6
0
45
279.232
9.02
9.02
0
23
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585]
CCCCCCCCC1OC1C(O)CCCCCCC(O)=O
InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Octadecanoids
Other Octadecanoids
Fatty acids
609.273
8.84
8.84
0
15
393.153
6.33
6.33
0
25
836.489
7.4
7.4
0
22
1538.1
12.65
12.65
0
35
838.631
10.66
10.66
0
5
703.575
8.58
8.58
0
5
294.243
8.19
8.19
0
6
263.237
9.63
9.63
0
23
532.338
8.85
8.85
0
36
200.164
7.81
7.81
0
23
440.171
6.14
6.14
0
8
1698.36
12.92
12.92
0
31
814.489
10.15
10.15
0
22
302.196
1.9
1.9
0
1
748.485
5.13
5.13
0
11
Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Macrolides
Erythromycins
Polyketides
282.279
11.68
11.68
0
17
Spectral Match to 9-Octadecenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)N
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
Primary amides
Fatty acids
1054.3
12.34
12.34
0
3
696.265
6.34
6.34
0
13
991.673
8.62
8.62
0
4
1948.56
13.74
13.74
0
52
742.456
6.19
6.19
0
11
472.175
8.62
8.62
0
8
734.569
10.45
10.45
0
5
Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
245.226
9.88
9.88
0
6
390.134
6.41
6.41
0
8
1554.16
10.87
10.87
0
2
1641.31
11.86
11.86
0
35
496.34
9.18
9.18
0
4
520.197
6.5
6.5
0
13
538.388
10.08
10.08
0
4
402.285
7.46
7.46
0
18
1579.16
10.89
10.89
0
35
254.248
10.35
10.35
0
17
856.581
11.13
11.13
0
24
815.633
13.12
13.12
0
19
424.176
6.99
6.99
0
25
810.6
10.22
10.22
0
5
Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
563.551
11.4
11.4
0
17
Spectral Match to 9-Octadecenamide, (Z)- from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
356.067
3.94
3.94
0
33
1516.13
10.83
10.83
0
2
339.289
10.92
10.92
0
17
Spectral Match to Monoelaidin from NIST14
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+
Lipids and lipid-like molecules
Glycerolipids
Monoradylglycerols
Glycerolipids
Monoacylglycerols
Fatty acids
584.472
11.28
11.28
0
12
686.433
8.72
8.72
0
39
212.164
7.71
7.71
0
23
280.263
9.5
9.5
0
23
468.309
8.05
8.05
0
4
221.117
7.01
7.01
0
26
834.601
9.15
9.15
0
5
PC(18:0/22:6); [M+H]+ C48H85N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
293.284
12.41
12.41
0
17
278.248
8.88
8.88
0
23
1056.3
11.62
11.62
0
3
796.586
11.19
11.19
0
5
PC(17:0/20:4); [M+H]+ C45H83N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
576.374
4.24
4.24
0
11
422.16
7.13
7.13
0
8
636.281
6.07
6.07
0
30
420.18
11.35
11.35
0
8
730.474
5.51
5.51
0
11
1568.16
10.61
10.61
0
2
692.522
10.46
10.46
0
4
319.284
10.14
10.14
0
12
812.489
7.12
7.12
0
22
436.175
6.96
6.96
0
43
522.355
8.57
8.57
0
4
Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
554.239
7.19
7.19
0
13
346.223
1.96
1.96
0
1
430.244
3.26
3.26
0
1
333.3
10.49
10.49
0
12
1291.92
9.18
9.18
0
4
824.623
11.23
11.23
0
5
338.342
13.64
13.64
0
17
Spectral Match to 13-Docosenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N
InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
Primary amides
Fatty acids
1517.14
11.41
11.41
0
2
300.217
2.46
2.46
0
1
1544.16
11.07
11.07
0
2
365.232
6.8
6.8
0
10
958.413
7.81
7.81
0
13
623.288
9.33
9.33
0
15
349.237
7.04
7.04
0
18
312.362
11.16
11.16
0
53
235.133
5.95
5.95
0
26
1786.41
13.18
13.18
0
38
763.598
12.4
12.4
0
19
1618.17
9.32
9.32
0
2
760.465
5.24
5.24
0
11
1253.9
8.64
8.64
0
4
748.448
4.54
4.54
0
11
1582.18
10.51
10.51
0
2
316.212
2.25
2.25
0
1
371.101
14.11
14.11
0
7
CAMPTOTHECIN
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3"
nan
nan
nan
Tryptophan alkaloids
Pyrroloquinoline alkaloids
Alkaloids
358.144
7.59
7.59
0
8
762.595
10.92
10.92
0
19
PC(16:0/18:0); [M+H]+ C42H85N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
506.361
8.35
8.35
0
22
812.615
6.39
6.39
0
5
PC(18:0/20:3); [M+H]+ C46H87N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
639.423
8.86
8.86
0
47
385.259
6.62
6.62
0
18
416.228
2.59
2.59
0
1
1594.18
10.85
10.85
0
2
650.297
6.53
6.53
0
30
820.583
10.32
10.32
0
5
272.186
2.79
2.79
0
1
780.552
13.7
13.7
0
24
580.254
7.84
7.84
0
13
377.326
10.53
10.53
0
12
438.379
10.67
10.67
0
12
394.353
10.53
10.53
0
12
388.154
9.57
9.57
0
8
720.592
10.78
10.78
0
5
409.175
7.68
7.68
0
16
1281.93
9.2
9.2
0
4
296.258
8.21
8.21
0
23
310.31
12.47
12.47
0
17
786.6
9.33
9.33
0
5
Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
360.227
2.14
2.14
0
1
655.418
8.08
8.08
0
47
568.457
9.19
9.19
0
1
261.012
3.07
3.07
0
9
510.356
9.49
9.49
0
4
Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
1640.32
12.97
12.97
0
31
362.139
6.77
6.77
0
43
800.615
10.34
10.34
0
5
PC(18:2/19:0); [M+H]+ C45H87N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
716.458
5.46
5.46
0
11
Spectral Match to Erythromycin from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
370.144
7.16
7.16
0
14
342.149
8.05
8.05
0
8
255.232
8.66
8.66
0
17
Spectral Match to cis-9-Hexadecenoic acid from NIST14
CCCCCC/C=C\\CCCCCCCC(=O)O
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
376.154
8.66
8.66
0
40
381.299
11.1
11.1
0
17
866.535
7.46
7.46
0
22
1949.55
12.61
12.61
0
52
746.451
4.87
4.87
0
11
350.326
10.58
10.58
0
12
1681.33
12.83
12.83
0
31
713.416
7.84
7.84
0
1
546.354
9.29
9.29
0
36
518.493
12.73
12.73
0
51
324.289
9.94
9.94
0
23
428.058
6.61
6.61
0
32
392.149
6.4
6.4
0
25
780.552
12.53
12.53
0
24
346.143
8.57
8.57
0
40
326.378
11.4
11.4
0
53
1492.13
11.31
11.31
0
2
684.432
5.26
5.26
0
11
582.234
6.71
6.71
0
13
782.57
7.39
7.39
0
5
Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
328.071
3.91
3.91
0
33
478.329
7.82
7.82
0
22
380.338
10.35
10.35
0
12
862.631
10.53
10.53
0
5
720.455
4.35
4.35
0
11
758.57
9.27
9.27
0
5
Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
386.139
7.98
7.98
0
14
768.549
9.59
9.59
0
4
PE(18:0/20:4); [M+H]+ C43H79N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
540.354
5.15
5.15
0
11
1644.19
10.24
10.24
0
2
789.616
11.84
11.84
0
19
1055.3
12.93
12.93
0
3
399.31
10.51
10.51
0
17
568.218
6.03
6.03
0
13
672.417
8.27
8.27
0
39
548.229
7.25
7.25
0
13
482.324
7.78
7.78
0
4
Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
308.294
10.58
10.58
0
17
540.426
8.46
8.46
0
1
864.519
7.4
7.4
0
22
500.483
12.64
12.64
0
51
2093.65
13.29
13.29
0
38
702.443
5.23
5.23
0
11
269.247
9.47
9.47
0
17
556.442
10.08
10.08
0
12
268.264
10.92
10.92
0
17
508.34
8.2
8.2
0
4
284.295
12.29
12.29
0
46
Spectral Match to Octadecanamide from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
514.499
14.02
14.02
0
51
713.421
8.95
8.95
0
1
360.16
7.52
7.52
0
8
566.239
7.34
7.34
0
13
1682.33
13.11
13.11
0
31
828.349
7.8
7.8
0
13
532.233
7.62
7.62
0
44
214.18
8.08
8.08
0
23
734.468
5.0
5.0
0
11
(-)-Erythromycin - 40.0 eV
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Macrolides
Erythromycins
Polyketides
261.124
3.15
3.15
0
9
524.371
9.69
9.69
0
4
Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
247.242
11.39
11.39
0
6
502.223
7.34
7.34
0
44
2494.71
13.33
13.33
0
3
1620.19
10.86
10.86
0
2
888.519
6.62
6.62
0
22
552.223
6.69
6.69
0
13
-42.036
-42
0.9769
0
2154
2143
2
-38.01
-38
0.9823
0
2154
2144
2
-24.002
-24
0.9903
0
2154
2156
2
-54.047
-54
0.9748
0
2154
2140
2
-52.03
-52
0.9959
0
2154
2141
2
-28.029
-28
0.9905
0
2154
2145
2
-26.016
-26
0.9919
0
2154
2146
2
-4.028
-4
0.9763
0
2154
2152
2
-2.015
-2
0.991
0
2154
2153
2
-48.002
-48
0.9849
0
2154
2158
2
-1.011
-1
0.9471
0
2149
2148
35
61.148
61
0.878
0
2149
1899
35
-116.063
-116
0.9892
0
1813
1948
5
-64.032
-64
0.9874
0
1813
1887
5
-40.032
-40
0.9862
0
1813
1863
5
-36.002
-36
0.986
0
1813
1861
5
-88.033
-88
0.9858
0
1813
1912
5
-14.015
-14
0.9893
0
1813
1795
5
-0.039
0
0.9863
0
1813
1814
5
-12.002
-12
0.9872
0
1813
1831
5
-54.047
-54
0.9876
0
1813
1878
5
-16.037
-16
0.9748
0
2140
2144
2
-50.013
-50
0.9666
0
2140
2130
2
-25.008
-25
0.9772
0
2140
2133
2
-50.019
-50
0.9739
0
2140
2152
2
-2.017
-2
0.9899
0
2140
2141
2
-26.018
-26
0.9841
0
2140
2145
2
-52.032
-52
0.9818
0
2140
2153
2
-28.031
-28
0.9855
0
2140
2146
2
-13.979
-13
0.8765
0
1370
1319
4
-18.011
-18
0.7172
0
772
849
18
-220.13
-220
0.746
0
978
1616
12
-132.078
-132
0.796
0
978
1424
12
-47.038
-47
0.701
0
978
809
12
-44.026
-44
0.8541
0
978
823
12
-30.011
-30
0.7363
0
978
882
12
-14.015
-14
0.8522
0
978
1022
12
-160.108
-160
0.743
0
978
1506
12
-66.05
-66
0.98
0
2144
2130
2
-28.023
-28
0.9743
0
2144
2136
2
-14.02
-14
0.9841
0
2144
2141
2
-9.981
-9
0.9795
0
2144
2145
2
-11.994
-11
0.9806
0
2144
2146
2
-24.001
-24
0.9783
0
2144
2150
2
-35.995
-35
0.984
0
2144
2153
2
-62.012
-62
0.9853
0
2144
2156
2
-15.996
-15
0.7736
0
799
865
8
-15.994
-15
0.7132
0
799
729
8
-14.016
-14
0.7549
0
799
858
8
-130.078
-130
0.9881
0
1795
1948
5
-78.047
-78
0.9922
0
1795
1887
5
-54.047
-54
0.9925
0
1795
1863
5
-50.017
-50
0.9941
0
1795
1861
5
-102.048
-102
0.9914
0
1795
1912
5
-26.017
-26
0.9952
0
1795
1831
5
-40.03
-40
0.9914
0
1795
1844
5
-14.054
-14
0.9881
0
1795
1814
5
-68.062
-68
0.9889
0
1795
1878
5
-14.018
-14
0.8409
0
1668
1634
20
-38.008
-38
0.9774
0
2152
2143
2
-28.03
-28
0.9876
0
2152
2156
2
-100.032
-100
0.9793
0
2152
2130
2
-76.03
-76
0.9758
0
2152
2132
2
-48.002
-48
0.9836
0
2152
2141
2
-24.001
-24
0.9923
0
2152
2145
2
-2.013
-2
0.9832
0
2152
2153
2
-52.03
-52
0.9822
0
2152
2158
2
-23.997
-23
0.9227
0
2109
2113
4
-276.246
-276
0.8262
0
2109
2049
4
-14.016
-14
0.965
0
2109
2108
4
-14.015
-14
0.9631
0
2109
2112
4
-0.036
0
0.8706
0
651
650
45
-14.016
-14
0.7249
0
968
924
16
-90.048
-90
0.993
0
1844
1948
5
-38.017
-38
0.9907
0
1844
1887
5
-9.987
-9
0.9899
0
1844
1861
5
-69.008
-69
0.996
0
1844
1753
5
-38.014
-38
0.9892
0
1844
1797
5
-14.013
-14
0.9902
0
1844
1831
5
-48.0
-48
0.9918
0
1844
1897
5
-25.976
-25
0.9964
0
1844
1814
5
-28.032
-28
0.9976
0
1844
1878
5
-28.032
-28
0.908
0
962
918
22
-23.998
-23
0.7678
0
962
1001
22
-26.014
-26
0.7958
0
962
1004
22
-47.998
-47
0.7728
0
962
1043
22
-14.015
-14
0.8228
0
1021
973
25
-15.995
-15
0.7702
0
1361
1407
13
-146.022
-146
0.7777
0
1361
1702
13
-160.037
-160
0.7043
0
1361
1736
13
-422.185
-422
0.7524
0
1361
2026
13
-18.01
-18
0.9271
0
1742
1776
11
-158.094
-158
0.7629
0
1742
1374
11
-62.017
-62
0.8085
0
1742
1833
11
-32.026
-32
0.9049
0
1742
1790
11
-50.0
-50
0.8333
0
1742
1819
11
-140.084
-140
0.7686
0
1742
1430
11
-22.007
-22
0.8115
0
1742
1781
11
-36.02
-36
0.8802
0
1742
1796
11
-44.008
-44
0.8953
0
1742
1806
11
-50.037
-50
0.9114
0
1742
1820
11
-23.999
-23
0.7764
0
1830
1858
24
-23.999
-23
0.8234
0
1830
1856
24
-100.028
-100
0.8155
0
1830
1934
24
-14.015
-14
0.9202
0
1381
1430
11
-116.024
-116
0.9892
0
1814
1948
5
-63.993
-63
0.9882
0
1814
1887
5
-43.032
-43
0.9913
0
1814
1753
5
-12.038
-12
0.9872
0
1814
1797
5
-73.976
-73
0.9881
0
1814
1897
5
-54.008
-54
0.9954
0
1814
1878
5
-50.018
-50
0.9836
0
2146
2156
2
-53.039
-53
0.9812
0
2146
2133
2
-74.018
-74
0.9717
0
2146
2158
2
-26.014
-26
0.9918
0
2146
2141
2
-2.013
-2
0.9865
0
2146
2145
2
-24.001
-24
0.9886
0
2146
2153
2
-144.043
-144
0.7973
0
1111
557
1
-44.027
-44
0.8612
0
1111
947
1
-30.011
-30
0.8507
0
1111
995
1
-14.016
-14
0.8861
0
1386
1337
44
-14.016
-14
0.7127
0
1191
1227
4
-14.015
-14
0.7054
0
1191
1138
4
-14.015
-14
0.7251
0
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NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585]
CCCCCCCCC1OC1C(O)CCCCCCC(O)=O
InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Octadecanoids
Other Octadecanoids
Fatty acids
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307.235
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540.354
5.15
5.15
0
11
698.448
5.54
5.54
0
11
730.474
5.51
5.51
0
11
558.364
5.1
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720.455
4.35
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716.458
5.46
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Spectral Match to Erythromycin from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
748.448
4.54
4.54
0
11
760.465
5.24
5.24
0
11
742.456
6.19
6.19
0
11
734.468
5.0
5.0
0
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(-)-Erythromycin - 40.0 eV
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Macrolides
Erythromycins
Polyketides
748.485
5.13
5.13
0
11
Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Macrolides
Erythromycins
Polyketides
684.432
5.26
5.26
0
11
702.443
5.23
5.23
0
11
576.374
4.24
4.24
0
11
746.451
4.87
4.87
0
11
544.349
5.22
5.22
0
11
-158.094
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1430
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1790
1374
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-208.094
-208
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1819
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-176.104
-176
0.8097
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-180.101
-180
0.833
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-18.01
-18
0.9271
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-62.017
-62
0.8085
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-32.026
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0.9049
0
1742
1790
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-50.0
-50
0.8333
0
1742
1819
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-140.084
-140
0.7686
0
1742
1430
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-22.007
-22
0.8115
0
1742
1781
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-36.02
-36
0.8802
0
1742
1796
11
-44.008
-44
0.8953
0
1742
1806
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-50.037
-50
0.9114
0
1742
1820
11
-172.11
-172
0.7544
0
1430
1790
11
-18.011
-18
0.9013
0
1820
1790
11
-11.982
-11
0.888
0
1806
1790
11
-14.016
-14
0.912
0
1790
1776
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-29.991
-29
0.7937
0
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1833
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-10.019
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0.8073
0
1790
1781
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-3.994
-3
0.8578
0
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1796
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-17.974
-17
0.8097
0
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-14.015
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0.9202
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0.8997
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-28.03
-28
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-22.001
-22
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0.8709
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-18.01
-18
0.9434
0
1776
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-0.037
0
0.8923
0
1820
1819
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-5.992
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0.8183
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1806
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-172.074
-172
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-6
0.9301
0
1820
1806
11
-40.013
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0
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-7.988
-7
0.9346
0
1806
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-3.995
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0.8289
0
1806
1811
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-14
0.9396
0
1820
1796
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-11.983
-11
0.8303
0
1811
1796
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-32.025
-32
0.7765
0
1751
1796
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-46.042
-46
0.7978
0
1820
1751
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-2.034
-2
0.8142
0
1820
1811
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-18.011
-18
0.8097
0
1714
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-44.008
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0.8422
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445.12
14.72
14.72
0
7
371.101
14.11
14.11
0
7
CAMPTOTHECIN
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3"
nan
nan
nan
Tryptophan alkaloids
Pyrroloquinoline alkaloids
Alkaloids
-74.019
-74
0.8416
0
1046
786
7
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312.362
11.16
11.16
0
53
326.378
11.4
11.4
0
53
-14.016
-14
0.9556
0
541
593
53
nf_output/networking/components/component_32.graphml 0000644 0000000 0000000 00000003410 14572074606 022046 0 ustar root root
686.433
8.72
8.72
0
39
672.417
8.27
8.27
0
39
-14.016
-14
0.8132
0
1716
1679
39
nf_output/networking/components/component_19.graphml 0000644 0000000 0000000 00000006523 14572074606 022063 0 ustar root root
284.295
12.29
12.29
0
46
Spectral Match to Octadecanamide from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
256.263
11.19
11.19
0
46
Spectral Match to Palmitamide from NIST14
CCCCCCCCCCCCCCCC(=O)N
InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
Primary amides
Fatty acids
-28.032
-28
0.9289
0
246
389
46
nf_output/networking/components/component_11.graphml 0000644 0000000 0000000 00000015237 14572074606 022055 0 ustar root root
814.489
10.15
10.15
0
22
866.535
7.46
7.46
0
22
812.489
7.12
7.12
0
22
864.519
7.4
7.4
0
22
888.519
6.62
6.62
0
22
478.329
7.82
7.82
0
22
840.521
6.67
6.67
0
22
506.361
8.35
8.35
0
22
836.489
7.4
7.4
0
22
308.128
308
0.7027
0
920
1254
22
-26.014
-26
0.7958
0
962
1004
22
-2.016
-2
0.7872
0
1004
1001
22
-21.984
-21
0.7762
0
1004
1043
22
-28.032
-28
0.908
0
962
918
22
-24.0
-24
0.9038
0
955
918
22
-23.998
-23
0.7678
0
962
1001
22
-28.03
-28
0.8636
0
955
1001
22
358.158
358
0.7518
0
1254
1001
22
386.19
386
0.7351
0
1181
1001
22
-24.0
-24
0.8246
0
1001
1043
22
-47.998
-47
0.7728
0
962
1043
22
-28.032
-28
0.9729
0
1254
1181
22
330.128
330
0.719
0
955
1254
22
nf_output/networking/components/component_15.graphml 0000644 0000000 0000000 00000011247 14572074606 022056 0 ustar root root
756.553
12.53
12.53
0
24
Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
856.581
11.13
11.13
0
24
780.552
13.7
13.7
0
24
780.552
12.53
12.53
0
24
-23.999
-23
0.7764
0
1830
1858
24
-23.999
-23
0.8234
0
1830
1856
24
-100.028
-100
0.8155
0
1830
1934
24
-76.029
-76
0.7294
0
1934
1858
24
-76.029
-76
0.8641
0
1934
1856
24
0.0
0
0.8216
0
1858
1856
24
nf_output/networking/components/component_8.graphml 0000644 0000000 0000000 00000003410 14572074606 021771 0 ustar root root
652.275
5.83
5.83
0
20
666.293
6.33
6.33
0
20
-14.018
-14
0.8409
0
1668
1634
20
nf_output/networking/components/component_4.graphml 0000644 0000000 0000000 00000034470 14572074606 021777 0 ustar root root
496.34
9.18
9.18
0
4
792.553
7.15
7.15
0
4
538.35
9.46
9.46
0
4
510.356
9.49
9.49
0
4
Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
1267.92
9.07
9.07
0
4
522.355
8.57
8.57
0
4
Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
524.371
9.69
9.69
0
4
Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
508.34
8.2
8.2
0
4
482.324
8.79
8.79
0
4
538.388
10.08
10.08
0
4
991.673
8.62
8.62
0
4
768.549
9.59
9.59
0
4
PE(18:0/20:4); [M+H]+ C43H79N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
482.324
7.78
7.78
0
4
Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
1291.92
9.18
9.18
0
4
1253.9
8.64
8.64
0
4
1281.93
9.2
9.2
0
4
468.309
8.05
8.05
0
4
692.522
10.46
10.46
0
4
-14.016
-14
0.7127
0
1191
1227
4
-14.016
-14
0.934
0
1227
1265
4
-28.031
-28
0.8107
0
1227
1319
4
-42.048
-42
0.7654
0
1227
1371
4
-196.182
-196
0.7408
0
1227
1723
4
-24.004
-24
0.7165
0
1869
1839
4
-13.979
-13
0.8765
0
1370
1319
4
-28.032
-28
0.8205
0
1371
1265
4
-14.015
-14
0.8738
0
1265
1319
4
-23.997
-23
0.9227
0
2109
2113
4
-276.246
-276
0.8262
0
2109
2049
4
-14.016
-14
0.965
0
2109
2108
4
-14.015
-14
0.9631
0
2109
2112
4
-16.033
-16
0.8277
0
1371
1313
4
-40.031
-40
0.9404
0
1313
1192
4
-14.015
-14
0.9518
0
1313
1260
4
-2.016
-2
0.9062
0
1313
1319
4
-14.017
-14
0.855
0
1371
1319
4
-16.031
-16
0.891
0
1260
1319
4
-483.333
-483
0.8651
0
2049
1260
4
-26.016
-26
0.9354
0
1192
1260
4
-14.015
-14
0.7054
0
1191
1138
4
-453.285
-453
0.7864
0
2049
1371
4
-300.243
-300
0.7631
0
2049
2113
4
-76.027
-76
0.7446
0
1723
1839
4
-28.031
-28
0.9654
0
2108
2112
4
nf_output/networking/components/component_42.graphml 0000644 0000000 0000000 00000004354 14572074606 022057 0 ustar root root
500.483
12.64
12.64
0
51
518.493
12.73
12.73
0
51
514.499
14.02
14.02
0
51
-18.01
-18
0.7594
0
1295
1234
51
-14.016
-14
0.8143
0
1234
1275
51
nf_output/networking/components/component_23.graphml 0000644 0000000 0000000 00000003405 14572074606 022052 0 ustar root root
487.095
7.14
7.14
0
32
428.058
6.61
6.61
0
32
-59.037
-59
0.8637
0
1206
985
32
nf_output/networking/components/component_27.graphml 0000644 0000000 0000000 00000005745 14572074606 022067 0 ustar root root
1682.33
13.11
13.11
0
31
1698.36
12.92
12.92
0
31
1681.33
12.83
12.83
0
31
1640.32
12.97
12.97
0
31
-16.026
-16
0.7729
0
1927
1920
31
-1.006
-1
0.785
0
1919
1920
31
-17.032
-17
0.7712
0
1927
1919
31
-58.04
-58
0.9326
0
1927
1898
31
nf_output/networking/components/component_13.graphml 0000644 0000000 0000000 00000024661 14572074606 022060 0 ustar root root
552.223
6.69
6.69
0
13
554.239
7.19
7.19
0
13
536.228
7.46
7.46
0
13
682.25
5.97
5.97
0
13
520.197
6.5
6.5
0
13
568.218
6.03
6.03
0
13
451.222
7.79
7.79
0
13
696.265
6.34
6.34
0
13
566.239
7.34
7.34
0
13
958.413
7.81
7.81
0
13
548.229
7.25
7.25
0
13
580.254
7.84
7.84
0
13
828.349
7.8
7.8
0
13
582.234
6.71
6.71
0
13
-15.995
-15
0.7702
0
1361
1407
13
-130.027
-130
0.7169
0
1702
1407
13
-144.042
-144
0.7852
0
1736
1407
13
-2.016
-2
0.7121
0
1417
1407
13
-406.19
-406
0.7018
0
2026
1407
13
-28.031
-28
0.789
0
1484
1407
13
-30.011
-30
0.7819
0
1487
1407
13
-15.995
-15
0.8308
0
1453
1407
13
-3.994
-3
0.779
0
1394
1407
13
-14.016
-14
0.8216
0
1448
1407
13
-13.979
-13
0.7114
0
1417
1453
13
-146.022
-146
0.7777
0
1361
1702
13
-160.037
-160
0.7043
0
1361
1736
13
-422.185
-422
0.7524
0
1361
2026
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-14.015
-14
0.7251
0
1702
1736
13
-231.028
-231
0.7124
0
1702
1068
13
-162.053
-162
0.7262
0
1702
1300
13
-14.016
-14
0.7532
0
1487
1453
13
-377.127
-377
0.7014
0
1068
1907
13
-507.191
-507
0.7255
0
1068
2026
13
-130.026
-130
0.7969
0
1736
1448
13
-14.015
-14
0.8994
0
1484
1448
13
-15.995
-15
0.8097
0
1487
1448
13
-130.064
-130
0.7008
0
2026
1907
13
nf_output/networking/components/component_17.graphml 0000644 0000000 0000000 00000004346 14572074606 022062 0 ustar root root
532.233
7.62
7.62
0
44
546.249
8.16
8.16
0
44
502.223
7.34
7.34
0
44
-14.016
-14
0.8861
0
1386
1337
44
-30.01
-30
0.7941
0
1337
1242
44
nf_output/networking/components/component_38.graphml 0000644 0000000 0000000 00000003410 14572074606 022054 0 ustar root root
639.423
8.86
8.86
0
47
655.418
8.08
8.08
0
47
-15.995
-15
0.8114
0
1609
1640
47
nf_output/networking/components/component_34.graphml 0000644 0000000 0000000 00000003406 14572074606 022055 0 ustar root root
650.297
6.53
6.53
0
30
636.281
6.07
6.07
0
30
-14.016
-14
0.71
0
1601
1631
30
nf_output/networking/components/component_30.graphml 0000644 0000000 0000000 00000010076 14572074606 022052 0 ustar root root
762.595
10.92
10.92
0
19
PC(16:0/18:0); [M+H]+ C42H85N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
815.633
13.12
13.12
0
19
789.616
11.84
11.84
0
19
763.598
12.4
12.4
0
19
-1.003
-1
0.9332
0
1836
1835
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-27.021
-27
0.9863
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1835
1865
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-52.035
-52
0.8993
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1890
1836
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-26.018
-26
0.931
0
1836
1865
19
nf_output/networking/components/component_40.graphml 0000644 0000000 0000000 00000003402 14572074606 022046 0 ustar root root
370.144
7.16
7.16
0
14
386.139
7.98
7.98
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-15.995
-15
0.7269
0
783
851
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nf_output/networking/components/component_6.graphml 0000644 0000000 0000000 00000031465 14572074606 022002 0 ustar root root
556.442
10.08
10.08
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438.379
10.67
10.67
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644.494
9.96
9.96
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377.326
10.53
10.53
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424.364
10.27
10.27
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319.284
10.14
10.14
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333.3
10.49
10.49
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380.338
10.35
10.35
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12
584.472
11.28
11.28
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12
350.326
10.58
10.58
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394.353
10.53
10.53
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-132.078
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0.796
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978
1424
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-88.052
-88
0.8513
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1616
1424
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-28.03
-28
0.879
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1506
1424
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-118.063
-118
0.8272
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1022
1424
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-162.089
-162
0.7756
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1424
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-14.015
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978
1022
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-146.093
-146
0.8379
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1506
1022
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-119.095
-119
0.7324
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571
1022
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-105.079
-105
0.7258
0
618
1022
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-61.053
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0.7579
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809
1022
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-88.053
-88
0.8302
0
1022
696
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-44.026
-44
0.886
0
1022
882
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-58.041
-58
0.7441
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1022
823
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-220.13
-220
0.746
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978
1616
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-250.141
-250
0.735
0
1616
882
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-60.022
-60
0.7909
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1616
1506
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-47.038
-47
0.701
0
978
809
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-58.042
-58
0.9055
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571
809
12
-44.026
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0.9299
0
618
809
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-27.0
-27
0.8727
0
809
696
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-17.027
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0.934
0
809
882
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-3.012
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0.8389
0
809
823
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-44.026
-44
0.8541
0
978
823
12
-30.011
-30
0.7363
0
978
882
12
-160.108
-160
0.743
0
978
1506
12
-14.016
-14
0.9864
0
571
618
12
-31.042
-31
0.9519
0
571
696
12
-75.069
-75
0.8428
0
571
882
12
-17.026
-17
0.9549
0
618
696
12
-47.038
-47
0.7356
0
618
823
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-61.053
-61
0.8431
0
618
882
12
-14.015
-14
0.8981
0
882
823
12
-30.012
-30
0.7169
0
696
823
12
-190.119
-190
0.7469
0
1506
882
12
-44.027
-44
0.9314
0
882
696
12
nf_output/networking/components/component_2.graphml 0000644 0000000 0000000 00000005741 14572074606 021774 0 ustar root root
1538.1
12.65
12.65
0
35
1641.31
11.86
11.86
0
35
1580.17
10.85
10.85
0
35
1579.16
10.89
10.89
0
35
-41.055
-41
0.7524
0
1840
2148
35
61.148
61
0.878
0
2149
1899
35
62.159
62
0.8657
0
1899
2148
35
-1.011
-1
0.9471
0
2149
2148
35
nf_output/networking/components/component_21.graphml 0000644 0000000 0000000 00000004330 14572074606 022046 0 ustar root root
383.243
7.3
7.3
0
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400.269
8.19
8.19
0
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365.232
6.8
6.8
0
10
-18.011
-18
0.7408
0
840
763
10
-17.026
-17
0.7021
0
840
902
10
nf_output/networking/components/component_25.graphml 0000644 0000000 0000000 00000004327 14572074606 022060 0 ustar root root
294.243
8.19
8.19
0
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247.242
11.39
11.39
0
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245.226
9.88
9.88
0
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-47.001
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-2.016
-2
0.8948
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196
204
6
nf_output/networking/components/component_29.graphml 0000644 0000000 0000000 00000003411 14572074606 022055 0 ustar root root
1949.55
12.61
12.61
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1948.56
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1630
1632
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nf_output/networking/components/component_41.graphml 0000644 0000000 0000000 00000003402 14572074606 022047 0 ustar root root
376.154
8.66
8.66
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40
346.143
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8.57
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0.8185
0
801
671
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nf_output/networking/components/component_7.graphml 0000644 0000000 0000000 00000013636 14572074606 022003 0 ustar root root
342.149
8.05
8.05
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472.175
8.62
8.62
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358.144
7.59
7.59
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388.154
9.57
9.57
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420.18
11.35
11.35
0
8
440.171
6.14
6.14
0
8
436.175
8.04
8.04
0
8
390.134
6.41
6.41
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8
360.16
7.52
7.52
0
8
422.16
7.13
7.13
0
8
374.138
6.9
6.9
0
8
-15.995
-15
0.767
0
729
656
8
-18.011
-18
0.7864
0
656
739
8
-84.021
-84
0.8697
0
1158
858
8
-15.994
-15
0.7132
0
799
729
8
-14.016
-14
0.7549
0
799
858
8
-15.995
-15
0.7167
0
1012
959
8
-18.011
-18
0.7404
0
1026
965
8
-14.015
-14
0.7283
0
1012
965
8
-15.996
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0.7736
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799
865
8
-32.026
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0.7373
0
865
965
8
nf_output/networking/components/component_3.graphml 0000644 0000000 0000000 00000072737 14572074606 022006 0 ustar root root
772.583
10.12
10.12
0
5
Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
734.569
10.45
10.45
0
5
Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
746.568
9.7
9.7
0
5
Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
703.575
8.58
8.58
0
5
746.607
10.98
10.98
0
5
Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
720.592
10.78
10.78
0
5
782.57
7.39
7.39
0
5
Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
834.601
9.15
9.15
0
5
PC(18:0/22:6); [M+H]+ C48H85N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
732.553
10.18
10.18
0
5
Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
812.615
6.39
6.39
0
5
PC(18:0/20:3); [M+H]+ C46H87N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
838.631
10.66
10.66
0
5
786.6
9.33
9.33
0
5
Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
810.6
10.22
10.22
0
5
Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
862.631
10.53
10.53
0
5
820.583
10.32
10.32
0
5
800.615
10.34
10.34
0
5
PC(18:2/19:0); [M+H]+ C45H87N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
796.586
11.19
11.19
0
5
PC(17:0/20:4); [M+H]+ C45H83N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
824.623
11.23
11.23
0
5
758.57
9.27
9.27
0
5
Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
-40.03
-40
0.9914
0
1795
1844
5
-90.048
-90
0.993
0
1844
1948
5
-38.017
-38
0.9907
0
1844
1887
5
-9.987
-9
0.9899
0
1844
1861
5
-69.008
-69
0.996
0
1844
1753
5
-38.014
-38
0.9892
0
1844
1797
5
-14.013
-14
0.9902
0
1844
1831
5
-48.0
-48
0.9918
0
1844
1897
5
-25.976
-25
0.9964
0
1844
1814
5
-28.032
-28
0.9976
0
1844
1878
5
-12.038
-12
0.9872
0
1814
1797
5
-66.046
-66
0.9863
0
1797
1878
5
-116.063
-116
0.9892
0
1813
1948
5
-64.032
-64
0.9874
0
1813
1887
5
-40.032
-40
0.9862
0
1813
1863
5
-36.002
-36
0.986
0
1813
1861
5
-88.033
-88
0.9858
0
1813
1912
5
-14.015
-14
0.9893
0
1813
1795
5
-0.039
0
0.9863
0
1813
1814
5
-12.002
-12
0.9872
0
1813
1831
5
-54.047
-54
0.9876
0
1813
1878
5
-43.032
-43
0.9913
0
1814
1753
5
-159.056
-159
0.9926
0
1753
1948
5
-17.017
-17
0.9885
0
1753
1782
5
-78.995
-78
0.9885
0
1753
1861
5
-131.026
-131
0.9877
0
1753
1912
5
-54.995
-54
0.9885
0
1753
1831
5
-97.04
-97
0.9925
0
1753
1878
5
-117.008
-117
0.9885
0
1753
1897
5
-14.054
-14
0.9881
0
1795
1814
5
-116.024
-116
0.9892
0
1814
1948
5
-63.993
-63
0.9882
0
1814
1887
5
-73.976
-73
0.9881
0
1814
1897
5
-54.008
-54
0.9954
0
1814
1878
5
-104.031
-104
0.9751
0
1904
1782
5
-50.017
-50
0.9941
0
1795
1861
5
-28.03
-28
0.9924
0
1887
1861
5
-52.031
-52
0.9972
0
1912
1861
5
-4.03
-4
0.9888
0
1863
1861
5
-80.061
-80
0.9863
0
1861
1948
5
-24.0
-24
0.998
0
1861
1831
5
-102.048
-102
0.9914
0
1795
1912
5
-24.001
-24
0.9928
0
1887
1912
5
-28.03
-28
0.986
0
1912
1948
5
-48.001
-48
0.9889
0
1912
1863
5
-76.031
-76
0.9943
0
1912
1831
5
-130.078
-130
0.9881
0
1795
1948
5
-78.047
-78
0.9922
0
1795
1887
5
-54.047
-54
0.9925
0
1795
1863
5
-26.017
-26
0.9952
0
1795
1831
5
-68.062
-68
0.9889
0
1795
1878
5
-26.016
-26
0.9837
0
1915
1888
5
-2.015
-2
0.9918
0
1887
1888
5
-26.015
-26
0.996
0
1888
1863
5
-38.016
-38
0.9865
0
1915
1878
5
-24.0
-24
0.9954
0
1887
1863
5
-28.03
-28
0.9903
0
1863
1831
5
-14.015
-14
0.9863
0
1863
1878
5
-52.03
-52
0.9898
0
1887
1831
5
-9.985
-9
0.9912
0
1887
1878
5
-62.016
-62
0.9913
0
1878
1948
5
-104.061
-104
0.9858
0
1948
1831
5
-19.968
-19
0.991
0
1897
1878
5
-28.037
-28
0.9827
0
1875
1904
5
nf_output/networking/components/component_28.graphml 0000644 0000000 0000000 00000006364 14572074606 022066 0 ustar root root
1055.3
12.93
12.93
0
3
1056.3
11.62
11.62
0
3
1054.3
12.34
12.34
0
3
2494.71
13.33
13.33
0
3
-1.001
-1
0.8649
0
2072
2073
3
-0.996
0
0.8067
0
2074
2073
3
1439.41
1439
0.7882
0
2073
1909
3
-1.997
-1
0.7616
0
2072
2074
3
1440.411
1440
0.8775
0
2072
1909
3
nf_output/networking/components/component_20.graphml 0000644 0000000 0000000 00000004347 14572074606 022055 0 ustar root root
609.273
8.84
8.84
0
15
595.257
8.59
8.59
0
15
623.288
9.33
9.33
0
15
-14.016
-14
0.7185
0
1525
1559
15
-14.015
-14
0.7017
0
1559
1586
15
nf_output/networking/components/component_24.graphml 0000644 0000000 0000000 00000044321 14572074606 022055 0 ustar root root
268.264
10.92
10.92
0
17
381.299
11.1
11.1
0
17
265.252
10.89
10.89
0
17
Spectral Match to 9-Octadecenamide, (Z)- from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
293.284
12.41
12.41
0
17
255.232
8.66
8.66
0
17
Spectral Match to cis-9-Hexadecenoic acid from NIST14
CCCCCC/C=C\\CCCCCCCC(=O)O
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
282.279
11.68
11.68
0
17
Spectral Match to 9-Octadecenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)N
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
Primary amides
Fatty acids
563.551
11.4
11.4
0
17
Spectral Match to 9-Octadecenamide, (Z)- from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
338.342
13.64
13.64
0
17
Spectral Match to 13-Docosenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N
InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
Primary amides
Fatty acids
399.31
10.51
10.51
0
17
254.248
10.35
10.35
0
17
310.31
12.47
12.47
0
17
308.294
10.58
10.58
0
17
269.247
9.47
9.47
0
17
339.289
10.92
10.92
0
17
Spectral Match to Monoelaidin from NIST14
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+
Lipids and lipid-like molecules
Glycerolipids
Monoradylglycerols
Glycerolipids
Monoacylglycerols
Fatty acids
-3.012
-3
0.7047
0
284
299
17
-14.015
-14
0.8367
0
376
299
17
-14.016
-14
0.8397
0
238
299
17
-25.02
-25
0.7788
0
437
299
17
-70.078
-70
0.8246
0
643
299
17
-42.046
-42
0.7338
0
527
299
17
-131.046
-131
0.7472
0
898
299
17
-40.03
-40
0.703
0
511
299
17
-116.047
-116
0.8204
0
284
833
17
-99.02
-99
0.7043
0
376
833
17
-42.01
-42
0.8562
0
647
833
17
-88.015
-88
0.8445
0
437
833
17
-73.005
-73
0.724
0
833
511
17
-18.011
-18
0.7696
0
833
898
17
-28.032
-28
0.8429
0
284
437
17
-74.037
-74
0.939
0
284
647
17
-11.004
-11
0.747
0
284
238
17
-134.058
-134
0.7233
0
284
898
17
-11.005
-11
0.8014
0
376
437
17
-39.036
-39
0.7414
0
238
437
17
-46.005
-46
0.8381
0
647
437
17
-15.01
-15
0.8049
0
437
511
17
-17.026
-17
0.7236
0
437
527
17
-106.026
-106
0.7387
0
437
898
17
-27.047
-27
0.7135
0
376
243
17
-0.984
0
0.8263
0
238
243
17
-55.078
-55
0.7823
0
527
243
17
-14.015
-14
0.7601
0
243
303
17
-28.031
-28
0.8716
0
376
238
17
-28.031
-28
0.869
0
376
527
17
-57.01
-57
0.7096
0
376
647
17
-117.031
-117
0.765
0
376
898
17
-164.241
-164
0.7338
0
1439
898
17
-145.062
-145
0.7285
0
238
898
17
-60.021
-60
0.7503
0
647
898
17
-89.0
-89
0.7021
0
527
898
17
-85.041
-85
0.7248
0
238
647
17
-56.062
-56
0.9552
0
238
527
17
-30.995
-30
0.7091
0
647
511
17
nf_output/networking/components/component_12.graphml 0000644 0000000 0000000 00000005264 14572074606 022055 0 ustar root root
392.149
6.4
6.4
0
25
424.176
6.99
6.99
0
25
438.191
8.28
8.28
0
25
393.153
6.33
6.33
0
25
-1.004
-1
0.7192
0
876
872
25
-32.027
-32
0.824
0
973
872
25
-14.015
-14
0.8228
0
1021
973
25
nf_output/networking/components/component_16.graphml 0000644 0000000 0000000 00000020756 14572074606 022064 0 ustar root root
316.212
2.25
2.25
0
1
430.244
3.26
3.26
0
1
460.255
3.03
3.03
0
1
302.196
1.9
1.9
0
1
540.426
8.46
8.46
0
1
713.416
7.84
7.84
0
1
713.421
8.95
8.95
0
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568.457
9.19
9.19
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416.228
2.59
2.59
0
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272.186
2.79
2.79
0
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360.227
2.14
2.14
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300.217
2.46
2.46
0
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346.223
1.96
1.96
0
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-144.043
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0.7973
0
1111
557
1
-114.032
-114
0.8493
0
995
557
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-44.015
-44
0.7068
0
557
740
1
-100.016
-100
0.8123
0
557
947
1
-30.011
-30
0.8507
0
1111
995
1
-130.027
-130
0.768
0
995
480
1
-158.058
-158
0.8186
0
995
328
1
-283.172
-283
0.7537
0
995
1771
1
-14.016
-14
0.8373
0
995
947
1
-44.027
-44
0.8612
0
1111
947
1
-44.027
-44
0.9032
0
491
675
1
-114.032
-114
0.8076
0
491
947
1
-124.198
-124
0.8551
0
947
1376
1
-28.031
-28
0.8826
0
1454
1376
1
297.193
297
0.7416
0
947
724
1
-152.229
-152
0.7944
0
947
1454
1
-56.001
-56
0.7205
0
947
740
1
-28.031
-28
0.8588
0
480
328
1
nf_output/networking/components/component_35.graphml 0000644 0000000 0000000 00000003405 14572074606 022055 0 ustar root root
362.139
6.77
6.77
0
43
436.175
6.96
6.96
0
43
-74.036
-74
0.7101
0
1013
748
43
nf_output/networking/components/component_31.graphml 0000644 0000000 0000000 00000003402 14572074606 022046 0 ustar root root
328.071
3.91
3.91
0
33
356.067
3.94
3.94
0
33
-27.996
-27
0.7237
0
720
598
33
nf_output/networking/components/component_39.graphml 0000644 0000000 0000000 00000003374 14572074606 022066 0 ustar root root
261.012
3.07
3.07
0
9
261.124
3.15
3.15
0
9
-0.112
0
0.8174
0
264
268
9
nf_output/networking/component_summary.tsv 0000644 0000000 0000000 00000000537 14572074606 020323 0 ustar root root component_id number_of_nodes number_of_edges
1 17 65
2 4 4
3 19 64
4 18 26
5 4 3
6 11 35
7 11 10
8 2 1
9 2 1
10 2 1
11 9 14
12 4 3
13 14 24
14 16 58
15 4 6
16 13 18
17 3 2
18 2 1
19 2 1
20 3 2
21 3 2
22 11 17
23 2 1
24 14 39
25 3 2
26 2 1
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28 4 5
29 2 1
30 4 4
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nf_output/networking/params/ 0000755 0000000 0000000 00000000000 14572074176 015266 5 ustar root root nf_output/networking/params/0.params 0000644 0000000 0000000 00000000252 14572074176 016631 0 ustar root root ALIGNS_FORMAT=tsv
MIN_MATCHED_PEAKS=6
TOLERANCE_PEAK=0.02
TOLERANCE_PM=0.02
PAIRS_MIN_COSINE=0.7
MAX_SHIFT=1999.0
INPUT_SPECTRA_MS2=specs_ms.mgf
IDX_START=0
IDX_END=2159
nf_output/networking/merged_pairs.tsv 0000644 0000000 0000000 00000132125 14572074201 017173 0 ustar root root CLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3
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1430 1742 -140.084 0.000 0.7686 0.5418 1
1430 1776 -158.094 0.000 0.8133 0.6028 1
1430 1790 -172.110 0.000 0.7544 0.5524 1
1430 1796 -176.104 0.000 0.7712 0.5562 1
1430 1806 -184.092 0.000 0.7056 0.4803 1
1430 1819 -190.084 0.000 0.8997 0.6760 1
1430 1820 -190.121 0.000 0.7869 0.5850 1
1430 1833 -202.101 0.000 0.7039 0.4865 1
1448 1484 -14.015 0.000 0.8994 0.8281 1
1448 1487 -15.995 0.000 0.8097 0.6555 1
1448 1736 -130.026 0.000 0.7969 0.6602 1
1453 1487 -14.016 0.000 0.7532 0.5657 1
1477 1776 -140.084 0.000 0.7758 0.5564 1
1477 1796 -158.094 0.000 0.7551 0.5591 1
1477 1819 -172.074 0.000 0.8870 0.7067 1
1477 1820 -172.111 0.000 0.7781 0.6013 1
1506 1616 -60.022 0.000 0.7909 0.6345 1
1525 1559 -14.016 0.000 0.7185 0.5521 1
1559 1586 -14.015 0.000 0.7017 0.5248 1
1601 1631 -14.016 0.000 0.7100 0.6408 1
1609 1640 -15.995 0.000 0.8114 0.6573 1
1630 1632 -0.993 0.000 0.7082 0.4875 1
1634 1668 -14.018 0.000 0.8409 0.7216 1
1679 1716 -14.016 0.000 0.8132 0.6862 1
1702 1736 -14.015 0.000 0.7251 0.5098 1
1714 1751 -18.011 0.000 0.8097 0.5851 1
1723 1839 -76.027 0.000 0.7446 0.5885 1
1723 1861 -90.048 0.000 0.7133 0.4451 1
1723 1871 -102.080 0.000 0.7462 0.4793 1
1723 1875 -104.064 0.000 0.7281 0.4783 1
1723 1897 -128.061 0.000 0.7398 0.4783 1
1723 1915 -146.109 0.000 0.7198 0.4534 1
1742 1776 -18.010 0.000 0.9271 0.6976 1
1742 1781 -22.007 0.000 0.8115 0.6399 1
1742 1790 -32.026 0.000 0.9049 0.7198 1
1742 1796 -36.020 0.000 0.8802 0.6780 1
1742 1806 -44.008 0.000 0.8953 0.6577 1
1742 1819 -50.000 0.000 0.8333 0.6425 1
1742 1820 -50.037 0.000 0.9114 0.6636 1
1742 1833 -62.017 0.000 0.8085 0.5767 1
1744 1981 307.235 0.000 0.7657 0.5164 1
1751 1776 -14.015 0.000 0.7885 0.5467 1
1751 1781 -18.012 0.000 0.7051 0.5467 1
1751 1796 -32.025 0.000 0.7765 0.6679 1
1751 1806 -40.013 0.000 0.7600 0.5467 1
1751 1811 -44.008 0.000 0.8422 0.6904 1
1751 1819 -46.005 0.000 0.7633 0.5467 1
1751 1820 -46.042 0.000 0.7978 0.5467 1
1753 1782 -17.017 0.000 0.9885 0.8689 1
1753 1795 -28.978 0.000 0.9872 0.8534 1
1753 1797 -30.994 0.000 0.9834 0.9005 1
1753 1813 -42.993 0.000 0.9813 0.7644 1
1753 1814 -43.032 0.000 0.9913 0.8849 1
1753 1821 -45.005 0.000 0.9481 0.7253 1
1753 1831 -54.995 0.000 0.9885 0.8997 1
1753 1835 -59.020 0.000 0.9138 0.6566 1
1753 1836 -60.023 0.000 0.8277 0.5371 1
1753 1844 -69.008 0.000 0.9960 0.9275 1
1753 1861 -78.995 0.000 0.9885 0.8926 1
1753 1863 -83.025 0.000 0.9794 0.8583 1
1753 1865 -86.041 0.000 0.9011 0.6761 1
1753 1871 -91.027 0.000 0.9336 0.7532 1
1753 1874 -92.945 0.000 0.9294 0.7482 1
1753 1875 -93.011 0.000 0.9710 0.7650 1
1753 1878 -97.040 0.000 0.9925 0.9195 1
1753 1885 -105.010 0.000 0.9729 0.7399 1
1753 1887 -107.025 0.000 0.9845 0.8734 1
1753 1888 -109.040 0.000 0.9737 0.7833 1
1753 1890 -112.058 0.000 0.8685 0.6140 1
1753 1897 -117.008 0.000 0.9885 0.8368 1
1753 1904 -121.048 0.000 0.9847 0.8564 1
1753 1912 -131.026 0.000 0.9877 0.8868 1
1753 1915 -135.056 0.000 0.9749 0.8429 1
1753 1924 -139.093 0.000 0.8578 0.5152 1
1753 1926 -145.044 0.000 0.9463 0.6845 1
1753 1948 -159.056 0.000 0.9926 0.8891 1
1753 2049 -288.098 0.000 0.7516 0.5924 1
1760 1782 -14.052 0.000 0.9331 0.6813 1
1760 1813 -40.028 0.000 0.9231 0.6813 1
1760 1814 -40.067 0.000 0.9167 0.6813 1
1760 1821 -42.040 0.000 0.9120 0.6813 1
1760 1844 -66.043 0.000 0.9190 0.6813 1
1760 1863 -80.060 0.000 0.9118 0.6813 1
1760 1865 -83.076 0.000 0.8749 0.6813 1
1760 1875 -90.046 0.000 0.9060 0.6660 1
1760 1878 -94.075 0.000 0.9216 0.6813 1
1760 1897 -114.043 0.000 0.9138 0.6813 1
1760 1904 -118.083 0.000 0.9103 0.6813 1
1760 1915 -132.091 0.000 0.9194 0.6813 1
1760 1948 -156.091 0.000 0.9288 0.6813 1
1776 1781 -3.997 0.000 0.8022 0.6225 1
1776 1790 -14.016 0.000 0.9120 0.6736 1
1776 1796 -18.010 0.000 0.9434 0.8183 1
1776 1806 -25.998 0.000 0.9426 0.7561 1
1776 1811 -29.993 0.000 0.7867 0.5818 1
1776 1819 -31.990 0.000 0.8806 0.7263 1
1776 1820 -32.027 0.000 0.9513 0.7358 1
1776 1833 -44.007 0.000 0.8709 0.7551 1
1781 1790 -10.019 0.000 0.8073 0.6672 1
1781 1796 -14.013 0.000 0.7788 0.6270 1
1781 1806 -22.001 0.000 0.7448 0.6225 1
1781 1819 -27.993 0.000 0.8572 0.6225 1
1781 1820 -28.030 0.000 0.8437 0.7023 1
1781 1833 -40.010 0.000 0.7171 0.5767 1
1782 1795 -11.961 0.000 0.9757 0.7882 1
1782 1797 -13.977 0.000 0.9759 0.8107 1
1782 1813 -25.976 0.000 0.9780 0.7958 1
1782 1814 -26.015 0.000 0.9838 0.8731 1
1782 1821 -27.988 0.000 0.9537 0.7880 1
1782 1831 -37.978 0.000 0.9735 0.8155 1
1782 1835 -42.003 0.000 0.9102 0.7350 1
1782 1836 -43.006 0.000 0.8361 0.6557 1
1782 1844 -51.991 0.000 0.9867 0.8731 1
1782 1861 -61.978 0.000 0.9736 0.8155 1
1782 1863 -66.008 0.000 0.9678 0.8283 1
1782 1865 -69.024 0.000 0.8999 0.7799 1
1782 1871 -74.010 0.000 0.9391 0.7532 1
1782 1874 -75.928 0.000 0.9216 0.6968 1
1782 1875 -75.994 0.000 0.9656 0.7628 1
1782 1878 -80.023 0.000 0.9849 0.8731 1
1782 1885 -87.993 0.000 0.9582 0.7139 1
1782 1887 -90.008 0.000 0.9731 0.8107 1
1782 1888 -92.023 0.000 0.9631 0.7659 1
1782 1890 -95.041 0.000 0.8746 0.7094 1
1782 1897 -99.991 0.000 0.9800 0.8102 1
1782 1904 -104.031 0.000 0.9751 0.8180 1
1782 1912 -114.009 0.000 0.9723 0.8155 1
1782 1915 -118.039 0.000 0.9701 0.8731 1
1782 1924 -122.076 0.000 0.8621 0.5152 1
1782 1926 -128.027 0.000 0.9438 0.6845 1
1782 1948 -142.039 0.000 0.9818 0.8283 1
1782 2112 -561.342 0.000 0.8709 0.6201 1
1782 2130 -771.539 0.000 0.8992 0.6201 1
1782 2141 -823.569 0.000 0.8863 0.6063 1
1783 1875 -74.997 0.000 0.7606 0.5549 1
1783 1897 -98.994 0.000 0.7578 0.5549 1
1790 1796 -3.994 0.000 0.8578 0.6505 1
1790 1806 -11.982 0.000 0.8880 0.6269 1
1790 1819 -17.974 0.000 0.8097 0.6425 1
1790 1820 -18.011 0.000 0.9013 0.6687 1
1790 1833 -29.991 0.000 0.7937 0.5767 1
1795 1797 -2.016 0.000 0.9842 0.8497 1
1795 1813 -14.015 0.000 0.9893 0.8012 1
1795 1814 -14.054 0.000 0.9881 0.8499 1
1795 1821 -16.027 0.000 0.9399 0.6903 1
1795 1831 -26.017 0.000 0.9952 0.8916 1
1795 1835 -30.042 0.000 0.9308 0.7432 1
1795 1836 -31.045 0.000 0.8417 0.6055 1
1795 1844 -40.030 0.000 0.9914 0.8880 1
1795 1861 -50.017 0.000 0.9941 0.8916 1
1795 1863 -54.047 0.000 0.9925 0.9145 1
1795 1865 -57.063 0.000 0.9193 0.7923 1
1795 1874 -63.967 0.000 0.9207 0.7240 1
1795 1875 -64.033 0.000 0.9675 0.7382 1
1795 1878 -68.062 0.000 0.9889 0.8829 1
1795 1885 -76.032 0.000 0.9730 0.7248 1
1795 1887 -78.047 0.000 0.9922 0.8880 1
1795 1888 -80.062 0.000 0.9875 0.8620 1
1795 1890 -83.080 0.000 0.8740 0.6337 1
1795 1897 -88.030 0.000 0.9824 0.7816 1
1795 1904 -92.070 0.000 0.9742 0.7718 1
1795 1912 -102.048 0.000 0.9914 0.8781 1
1795 1915 -106.078 0.000 0.9742 0.8417 1
1795 1948 -130.078 0.000 0.9881 0.8645 1
1795 2049 -259.120 0.000 0.7542 0.6730 1
1795 2107 -507.334 0.000 0.9570 0.7618 1
1795 2112 -549.381 0.000 0.8701 0.6345 1
1796 1806 -7.988 0.000 0.9346 0.7781 1
1796 1811 -11.983 0.000 0.8303 0.6928 1
1796 1819 -13.980 0.000 0.8488 0.7182 1
1796 1820 -14.017 0.000 0.9396 0.7911 1
1796 1833 -25.997 0.000 0.9414 0.7850 1
1797 1813 -11.999 0.000 0.9803 0.7704 1
1797 1814 -12.038 0.000 0.9872 0.8651 1
1797 1821 -14.011 0.000 0.9487 0.7606 1
1797 1831 -24.001 0.000 0.9808 0.8194 1
1797 1835 -28.026 0.000 0.9307 0.8102 1
1797 1836 -29.029 0.000 0.8589 0.7417 1
1797 1844 -38.014 0.000 0.9892 0.8924 1
1797 1861 -48.001 0.000 0.9797 0.8252 1
1797 1863 -52.031 0.000 0.9805 0.8637 1
1797 1865 -55.047 0.000 0.9143 0.8126 1
1797 1871 -60.033 0.000 0.9147 0.6708 1
1797 1874 -61.951 0.000 0.9161 0.6641 1
1797 1875 -62.017 0.000 0.9627 0.7305 1
1797 1878 -66.046 0.000 0.9863 0.8866 1
1797 1885 -74.016 0.000 0.9636 0.7139 1
1797 1887 -76.031 0.000 0.9842 0.8949 1
1797 1888 -78.046 0.000 0.9775 0.8430 1
1797 1890 -81.064 0.000 0.8965 0.7645 1
1797 1897 -86.014 0.000 0.9777 0.7820 1
1797 1904 -90.054 0.000 0.9710 0.7750 1
1797 1912 -100.032 0.000 0.9777 0.8194 1
1797 1915 -104.062 0.000 0.9750 0.8904 1
1797 1948 -128.062 0.000 0.9796 0.8382 1
1797 2112 -547.365 0.000 0.8653 0.6356 1
1797 2130 -757.562 0.000 0.8872 0.6264 1
1797 2145 -833.593 0.000 0.8921 0.5975 1
1806 1811 -3.995 0.000 0.8289 0.6510 1
1806 1819 -5.992 0.000 0.8183 0.6860 1
1806 1820 -6.029 0.000 0.9301 0.6911 1
1806 1833 -18.009 0.000 0.8595 0.6883 1
1811 1820 -2.034 0.000 0.8142 0.6173 1
1813 1814 -0.039 0.000 0.9863 0.8266 1
1813 1821 -2.012 0.000 0.9455 0.7419 1
1813 1831 -12.002 0.000 0.9872 0.7898 1
1813 1835 -16.027 0.000 0.9310 0.7564 1
1813 1836 -17.030 0.000 0.8424 0.6055 1
1813 1844 -26.015 0.000 0.9855 0.7925 1
1813 1861 -36.002 0.000 0.9860 0.7644 1
1813 1863 -40.032 0.000 0.9862 0.7925 1
1813 1865 -43.048 0.000 0.9218 0.7910 1
1813 1871 -48.034 0.000 0.9154 0.6973 1
1813 1874 -49.952 0.000 0.9110 0.6773 1
1813 1875 -50.018 0.000 0.9669 0.7693 1
1813 1878 -54.047 0.000 0.9876 0.8179 1
1813 1885 -62.017 0.000 0.9667 0.7248 1
1813 1887 -64.032 0.000 0.9874 0.7925 1
1813 1888 -66.047 0.000 0.9824 0.7925 1
1813 1890 -69.065 0.000 0.8819 0.6877 1
1813 1897 -74.015 0.000 0.9807 0.8098 1
1813 1904 -78.055 0.000 0.9735 0.8112 1
1813 1912 -88.033 0.000 0.9858 0.7898 1
1813 1915 -92.063 0.000 0.9754 0.8179 1
1813 1926 -102.051 0.000 0.9353 0.6845 1
1813 1948 -116.063 0.000 0.9892 0.8179 1
1813 2049 -245.105 0.000 0.7466 0.5924 1
1813 2130 -745.563 0.000 0.8969 0.5864 1
1814 1821 -1.973 0.000 0.9547 0.7880 1
1814 1831 -11.963 0.000 0.9849 0.8444 1
1814 1835 -15.988 0.000 0.9316 0.7624 1
1814 1836 -16.991 0.000 0.8549 0.6557 1
1814 1844 -25.976 0.000 0.9964 0.9142 1
1814 1861 -35.963 0.000 0.9837 0.8467 1
1814 1863 -39.993 0.000 0.9835 0.8737 1
1814 1865 -43.009 0.000 0.9172 0.8111 1
1814 1871 -47.995 0.000 0.9261 0.7532 1
1814 1874 -49.913 0.000 0.9305 0.7482 1
1814 1875 -49.979 0.000 0.9721 0.7947 1
1814 1878 -54.008 0.000 0.9954 0.9142 1
1814 1885 -61.978 0.000 0.9690 0.7399 1
1814 1887 -63.993 0.000 0.9882 0.8905 1
1814 1888 -66.008 0.000 0.9801 0.8458 1
1814 1890 -69.026 0.000 0.9046 0.7635 1
1814 1897 -73.976 0.000 0.9881 0.8530 1
1814 1904 -78.016 0.000 0.9827 0.8521 1
1814 1912 -87.994 0.000 0.9833 0.8444 1
1814 1915 -92.024 0.000 0.9829 0.9132 1
1814 1924 -96.061 0.000 0.8515 0.5152 1
1814 1926 -102.012 0.000 0.9345 0.6845 1
1814 1948 -116.024 0.000 0.9892 0.8737 1
1814 2049 -245.066 0.000 0.7507 0.5924 1
1814 2130 -745.524 0.000 0.8940 0.6282 1
1814 2156 -873.586 0.000 0.8942 0.5871 1
1815 1899 598.430 0.000 0.7479 0.4624 1
1819 1820 -0.037 0.000 0.8923 0.7662 1
1819 1833 -12.017 0.000 0.7707 0.6016 1
1820 1833 -11.980 0.000 0.8840 0.7545 1
1821 1831 -9.990 0.000 0.9320 0.6792 1
1821 1835 -14.015 0.000 0.9232 0.7606 1
1821 1836 -15.018 0.000 0.8749 0.7417 1
1821 1844 -24.003 0.000 0.9538 0.7880 1
1821 1861 -33.990 0.000 0.9323 0.6792 1
1821 1863 -38.020 0.000 0.9457 0.7662 1
1821 1865 -41.036 0.000 0.9172 0.7308 1
1821 1871 -46.022 0.000 0.9098 0.7253 1
1821 1874 -47.940 0.000 0.8971 0.6968 1
1821 1875 -48.006 0.000 0.9358 0.7296 1
1821 1878 -52.035 0.000 0.9577 0.7880 1
1821 1885 -60.005 0.000 0.9195 0.6764 1
1821 1887 -62.020 0.000 0.9468 0.7606 1
1821 1888 -64.035 0.000 0.9463 0.7146 1
1821 1890 -67.053 0.000 0.9023 0.7606 1
1821 1897 -72.003 0.000 0.9455 0.7694 1
1821 1899 -892.735 0.000 0.7985 0.4668 1
1821 1904 -76.043 0.000 0.9432 0.7824 1
1821 1912 -86.021 0.000 0.9309 0.6792 1
1821 1915 -90.051 0.000 0.9646 0.8122 1
1821 1924 -94.088 0.000 0.8364 0.5152 1
1821 1926 -100.039 0.000 0.9132 0.6792 1
1821 1948 -114.051 0.000 0.9506 0.7419 1
1821 2130 -743.551 0.000 0.8782 0.5857 1
1821 2141 -795.581 0.000 0.8763 0.5857 1
1821 2144 -809.601 0.000 0.8887 0.5857 1
1821 2145 -819.582 0.000 0.8729 0.6100 1
1821 2152 -843.583 0.000 0.8762 0.5857 1
1821 2153 -845.596 0.000 0.8816 0.5857 1
1821 2154 -847.611 0.000 0.8819 0.5857 1
1821 2156 -871.613 0.000 0.8857 0.6100 1
1830 1856 -23.999 0.000 0.8234 0.6530 1
1830 1858 -23.999 0.000 0.7764 0.5683 1
1830 1934 -100.028 0.000 0.8155 0.6728 1
1831 1835 -4.025 0.000 0.9173 0.6374 1
1831 1844 -14.013 0.000 0.9902 0.8997 1
1831 1861 -24.000 0.000 0.9980 0.9502 1
1831 1863 -28.030 0.000 0.9903 0.9129 1
1831 1865 -31.046 0.000 0.9042 0.6761 1
1831 1871 -36.032 0.000 0.9089 0.6973 1
1831 1874 -37.950 0.000 0.9158 0.6793 1
1831 1875 -38.016 0.000 0.9641 0.7518 1
1831 1878 -42.045 0.000 0.9860 0.8988 1
1831 1885 -50.015 0.000 0.9735 0.7248 1
1831 1887 -52.030 0.000 0.9898 0.8712 1
1831 1888 -54.045 0.000 0.9824 0.8023 1
1831 1890 -57.063 0.000 0.8572 0.5923 1
1831 1897 -62.013 0.000 0.9823 0.7936 1
1831 1904 -66.053 0.000 0.9739 0.7997 1
1831 1912 -76.031 0.000 0.9943 0.9319 1
1831 1915 -80.061 0.000 0.9654 0.8104 1
1831 1926 -90.049 0.000 0.9283 0.6845 1
1831 1948 -104.061 0.000 0.9858 0.8891 1
1831 2049 -233.103 0.000 0.7519 0.6405 1
1831 2107 -481.317 0.000 0.9570 0.7618 1
1831 2108 -495.333 0.000 0.8777 0.6270 1
1831 2132 -757.563 0.000 0.8943 0.5885 1
1831 2141 -785.591 0.000 0.8818 0.5829 1
1835 1836 -1.003 0.000 0.9332 0.7833 1
1835 1844 -9.988 0.000 0.9271 0.7624 1
1835 1861 -19.975 0.000 0.9182 0.6501 1
1835 1863 -24.005 0.000 0.9565 0.8185 1
1835 1865 -27.021 0.000 0.9863 0.8626 1
1835 1871 -32.007 0.000 0.8438 0.5956 1
1835 1874 -33.925 0.000 0.8525 0.6231 1
1835 1875 -33.991 0.000 0.9132 0.7624 1
1835 1878 -38.020 0.000 0.9361 0.7624 1
1835 1885 -45.990 0.000 0.8973 0.6374 1
1835 1887 -48.005 0.000 0.9492 0.8377 1
1835 1888 -50.020 0.000 0.9600 0.8185 1
1835 1890 -53.038 0.000 0.9148 0.7645 1
1835 1897 -57.988 0.000 0.9222 0.7624 1
1835 1904 -62.028 0.000 0.9109 0.7624 1
1835 1912 -72.006 0.000 0.9157 0.6374 1
1835 1915 -76.036 0.000 0.9638 0.8377 1
1835 1924 -80.073 0.000 0.7856 0.5181 1
1835 1948 -100.036 0.000 0.9243 0.7432 1
1835 2112 -519.339 0.000 0.8294 0.6107 1
1835 2130 -729.536 0.000 0.8517 0.6107 1
1836 1844 -8.985 0.000 0.8476 0.7068 1
1836 1863 -23.002 0.000 0.8738 0.6916 1
1836 1865 -26.018 0.000 0.9310 0.7084 1
1836 1871 -31.004 0.000 0.7848 0.5371 1
1836 1874 -32.922 0.000 0.7904 0.5371 1
1836 1875 -32.988 0.000 0.8355 0.6557 1
1836 1878 -37.017 0.000 0.8590 0.6557 1
1836 1887 -47.002 0.000 0.8665 0.7417 1
1836 1888 -49.017 0.000 0.8812 0.6916 1
1836 1890 -52.035 0.000 0.8993 0.7417 1
1836 1897 -56.985 0.000 0.8403 0.6557 1
1836 1904 -61.025 0.000 0.8325 0.6557 1
1836 1915 -75.033 0.000 0.9020 0.7417 1
1836 1948 -99.033 0.000 0.8385 0.6055 1
1836 2156 -856.595 0.000 0.8142 0.6092 1
1839 1869 -24.004 0.000 0.7165 0.5870 1
1840 2148 -41.055 0.000 0.7524 0.5131 1
1844 1861 -9.987 0.000 0.9899 0.8992 1
1844 1863 -14.017 0.000 0.9852 0.9127 1
1844 1865 -17.033 0.000 0.9120 0.8111 1
1844 1871 -22.019 0.000 0.9306 0.7532 1
1844 1874 -23.937 0.000 0.9358 0.7482 1
1844 1875 -24.003 0.000 0.9745 0.7935 1
1844 1878 -28.032 0.000 0.9976 0.9554 1
1844 1885 -36.002 0.000 0.9741 0.7399 1
1844 1887 -38.017 0.000 0.9907 0.9220 1
1844 1888 -40.032 0.000 0.9809 0.8458 1
1844 1890 -43.050 0.000 0.8891 0.7094 1
1844 1897 -48.000 0.000 0.9918 0.8530 1
1844 1904 -52.040 0.000 0.9869 0.8521 1
1844 1912 -62.018 0.000 0.9890 0.8868 1
1844 1915 -66.048 0.000 0.9824 0.9122 1
1844 1924 -70.085 0.000 0.8541 0.5152 1
1844 1926 -76.036 0.000 0.9402 0.6845 1
1844 1948 -90.048 0.000 0.9930 0.9209 1
1844 2049 -219.090 0.000 0.7492 0.5924 1
1844 2112 -509.351 0.000 0.8669 0.6597 1
1844 2130 -719.548 0.000 0.8915 0.6657 1
1856 1858 0.000 0.000 0.8216 0.5670 1
1856 1934 -76.029 0.000 0.8641 0.7588 1
1858 1934 -76.029 0.000 0.7294 0.5180 1
1861 1863 -4.030 0.000 0.9888 0.8923 1
1861 1865 -7.046 0.000 0.9036 0.6572 1
1861 1871 -12.032 0.000 0.9181 0.7101 1
1861 1874 -13.950 0.000 0.9198 0.6924 1
1861 1875 -14.016 0.000 0.9682 0.7795 1
1861 1878 -18.045 0.000 0.9857 0.8777 1
1861 1885 -26.015 0.000 0.9780 0.7804 1
1861 1887 -28.030 0.000 0.9924 0.9079 1
1861 1888 -30.045 0.000 0.9816 0.7996 1
1861 1897 -38.013 0.000 0.9825 0.7756 1
1861 1904 -42.053 0.000 0.9730 0.7623 1
1861 1912 -52.031 0.000 0.9972 0.9352 1
1861 1915 -56.061 0.000 0.9643 0.7741 1
1861 1926 -66.049 0.000 0.9298 0.6845 1
1861 1948 -80.061 0.000 0.9863 0.8891 1
1861 2049 -209.103 0.000 0.7501 0.6609 1
1861 2107 -457.317 0.000 0.9547 0.7618 1
1861 2108 -471.333 0.000 0.8739 0.6168 1
1861 2112 -499.364 0.000 0.8607 0.6251 1
1861 2145 -785.592 0.000 0.8823 0.5906 1
1861 2152 -809.593 0.000 0.8853 0.5862 1
1863 1865 -3.016 0.000 0.9493 0.8862 1
1863 1871 -8.002 0.000 0.8997 0.6973 1
1863 1874 -9.920 0.000 0.9056 0.6773 1
1863 1875 -9.986 0.000 0.9640 0.7814 1
1863 1878 -14.015 0.000 0.9863 0.9233 1
1863 1885 -21.985 0.000 0.9647 0.7399 1
1863 1887 -24.000 0.000 0.9954 0.9478 1
1863 1888 -26.015 0.000 0.9960 0.8947 1
1863 1890 -29.033 0.000 0.8912 0.6888 1
1863 1897 -33.983 0.000 0.9785 0.8098 1
1863 1904 -38.023 0.000 0.9681 0.8112 1
1863 1912 -48.001 0.000 0.9889 0.9120 1
1863 1915 -52.031 0.000 0.9831 0.9253 1
1863 1926 -62.019 0.000 0.9186 0.6845 1
1863 1948 -76.031 0.000 0.9829 0.9127 1
1863 2049 -205.073 0.000 0.7443 0.5924 1
1863 2107 -453.287 0.000 0.9478 0.7618 1
1863 2112 -495.334 0.000 0.8748 0.7013 1
1863 2130 -705.531 0.000 0.8881 0.6668 1
1863 2140 -755.544 0.000 0.8905 0.6307 1
1863 2141 -757.561 0.000 0.8946 0.6315 1
1863 2145 -781.562 0.000 0.8924 0.6221 1
1863 2146 -783.575 0.000 0.8939 0.6254 1
1863 2152 -805.563 0.000 0.8875 0.5950 1
1863 2153 -807.576 0.000 0.8943 0.6221 1
1863 2154 -809.591 0.000 0.8961 0.6221 1
1863 2156 -833.593 0.000 0.8936 0.6221 1
1865 1874 -6.904 0.000 0.8314 0.6297 1
1865 1875 -6.970 0.000 0.9031 0.7299 1
1865 1878 -10.999 0.000 0.9238 0.8111 1
1865 1885 -18.969 0.000 0.8819 0.6572 1
1865 1887 -20.984 0.000 0.9411 0.8865 1
1865 1888 -22.999 0.000 0.9539 0.8546 1
1865 1890 -26.017 0.000 0.9068 0.6841 1
1865 1897 -30.967 0.000 0.9132 0.7947 1
1865 1904 -35.007 0.000 0.8964 0.7682 1
1865 1912 -44.985 0.000 0.9035 0.6761 1
1865 1915 -49.015 0.000 0.9560 0.8755 1
1865 1948 -73.015 0.000 0.9164 0.8111 1
1865 2130 -702.515 0.000 0.8547 0.6544 1
1871 1874 -1.918 0.000 0.9213 0.7446 1
1871 1875 -1.984 0.000 0.9366 0.7590 1
1871 1878 -6.013 0.000 0.9290 0.7532 1
1871 1885 -13.983 0.000 0.9251 0.7169 1
1871 1887 -15.998 0.000 0.9200 0.7660 1
1871 1890 -21.031 0.000 0.8740 0.7145 1
1871 1897 -25.981 0.000 0.9351 0.7925 1
1871 1904 -30.021 0.000 0.9268 0.7532 1
1871 1912 -39.999 0.000 0.9258 0.7925 1
1871 1915 -44.029 0.000 0.9167 0.7532 1
1871 1924 -48.066 0.000 0.8703 0.5706 1
1871 1926 -54.017 0.000 0.9091 0.6845 1
1871 1948 -68.029 0.000 0.9269 0.6973 1
1874 1875 -0.066 0.000 0.9594 0.8360 1
1874 1878 -4.095 0.000 0.9346 0.7482 1
1874 1885 -12.065 0.000 0.9164 0.7251 1
1874 1887 -14.080 0.000 0.9236 0.7633 1
1874 1888 -16.095 0.000 0.9021 0.6736 1
1874 1890 -19.113 0.000 0.8589 0.6680 1
1874 1897 -24.063 0.000 0.9345 0.7960 1
1874 1904 -28.103 0.000 0.9611 0.8275 1
1874 1912 -38.081 0.000 0.9243 0.7251 1
1874 1915 -42.111 0.000 0.9186 0.7482 1
1874 1924 -46.148 0.000 0.8298 0.5706 1
1874 1926 -52.099 0.000 0.8824 0.6259 1
1874 1948 -66.111 0.000 0.9212 0.6773 1
1875 1878 -4.029 0.000 0.9742 0.8069 1
1875 1885 -11.999 0.000 0.9602 0.7804 1
1875 1887 -14.014 0.000 0.9732 0.8159 1
1875 1888 -16.029 0.000 0.9609 0.7382 1
1875 1890 -19.047 0.000 0.8910 0.7472 1
1875 1897 -23.997 0.000 0.9732 0.8526 1
1875 1899 -844.729 0.000 0.8084 0.4896 1
1875 1904 -28.037 0.000 0.9827 0.8563 1
1875 1912 -38.015 0.000 0.9713 0.8087 1
1875 1915 -42.045 0.000 0.9637 0.7935 1
1875 1924 -46.082 0.000 0.8575 0.5706 1
1875 1926 -52.033 0.000 0.9194 0.6757 1
1875 1948 -66.045 0.000 0.9709 0.7693 1
1875 2049 -195.087 0.000 0.7297 0.5924 1
1875 2107 -443.301 0.000 0.9375 0.6363 1
1875 2130 -695.545 0.000 0.8850 0.5576 1
1875 2143 -757.569 0.000 0.8942 0.5670 1
1875 2145 -771.576 0.000 0.8836 0.5670 1
1875 2148 -782.570 0.000 0.8702 0.5670 1
1875 2149 -783.581 0.000 0.8842 0.5670 1
1875 2152 -795.577 0.000 0.8904 0.5670 1
1875 2153 -797.590 0.000 0.8875 0.5670 1
1875 2158 -847.607 0.000 0.8837 0.5576 1
1878 1885 -7.970 0.000 0.9697 0.7399 1
1878 1887 -9.985 0.000 0.9912 0.9287 1
1878 1888 -12.000 0.000 0.9830 0.8458 1
1878 1890 -15.018 0.000 0.8977 0.7094 1
1878 1897 -19.968 0.000 0.9910 0.8567 1
1878 1904 -24.008 0.000 0.9857 0.8521 1
1878 1912 -33.986 0.000 0.9851 0.8777 1
1878 1915 -38.016 0.000 0.9865 0.9122 1
1878 1924 -42.053 0.000 0.8499 0.5152 1
1878 1926 -48.004 0.000 0.9368 0.6845 1
1878 1948 -62.016 0.000 0.9913 0.9132 1
1878 2049 -191.058 0.000 0.7463 0.6405 1
1878 2130 -691.516 0.000 0.8915 0.6468 1
1878 2132 -715.518 0.000 0.8867 0.5759 1
1878 2141 -743.546 0.000 0.8866 0.6116 1
1878 2144 -757.566 0.000 0.8961 0.6065 1
1878 2150 -781.567 0.000 0.8841 0.6116 1
1878 2152 -791.548 0.000 0.8889 0.6065 1
1885 1887 -2.015 0.000 0.9737 0.7821 1
1885 1888 -4.030 0.000 0.9598 0.7248 1
1885 1897 -11.998 0.000 0.9641 0.7653 1
1885 1904 -16.038 0.000 0.9562 0.7248 1
1885 1912 -26.016 0.000 0.9795 0.7804 1
1885 1915 -30.046 0.000 0.9527 0.7399 1
1885 1924 -34.083 0.000 0.8448 0.5378 1
1885 1926 -40.034 0.000 0.9212 0.6764 1
1885 1948 -54.046 0.000 0.9731 0.7399 1
1885 2049 -183.088 0.000 0.7432 0.5924 1
1887 1888 -2.015 0.000 0.9918 0.8834 1
1887 1890 -5.033 0.000 0.8910 0.7645 1
1887 1897 -9.983 0.000 0.9859 0.8350 1
1887 1904 -14.023 0.000 0.9750 0.8127 1
1887 1912 -24.001 0.000 0.9928 0.9079 1
1887 1915 -28.031 0.000 0.9824 0.9181 1
1887 1924 -32.068 0.000 0.8342 0.5090 1
1887 1948 -52.031 0.000 0.9850 0.8645 1
1887 2049 -181.073 0.000 0.7472 0.5924 1
1887 2112 -471.334 0.000 0.8661 0.6487 1
1887 2130 -681.531 0.000 0.8824 0.6264 1
1887 2141 -733.561 0.000 0.8878 0.5925 1
1887 2145 -757.562 0.000 0.8892 0.6157 1
1887 2146 -759.575 0.000 0.8854 0.5964 1
1887 2152 -781.563 0.000 0.8873 0.5988 1
1887 2153 -783.576 0.000 0.8902 0.6156 1
1887 2154 -785.591 0.000 0.8880 0.5931 1
1888 1890 -3.018 0.000 0.8970 0.6888 1
1888 1897 -7.968 0.000 0.9737 0.7816 1
1888 1904 -12.008 0.000 0.9653 0.7832 1
1888 1912 -21.986 0.000 0.9789 0.7857 1
1888 1915 -26.016 0.000 0.9837 0.8759 1
1888 1926 -36.004 0.000 0.9167 0.6292 1
1888 1948 -50.016 0.000 0.9795 0.8458 1
1888 2049 -179.058 0.000 0.7390 0.5924 1
1888 2107 -427.272 0.000 0.9435 0.6986 1
1888 2112 -469.319 0.000 0.8665 0.6412 1
1888 2130 -679.516 0.000 0.8859 0.6249 1
1890 1897 -4.950 0.000 0.8997 0.7984 1
1890 1904 -8.990 0.000 0.8922 0.7635 1
1890 1912 -18.968 0.000 0.8569 0.5923 1
1890 1915 -22.998 0.000 0.9406 0.8185 1
1890 1924 -27.035 0.000 0.7934 0.5152 1
1890 1948 -46.998 0.000 0.8744 0.6337 1
1890 2130 -676.498 0.000 0.8289 0.5859 1
1890 2140 -726.511 0.000 0.8280 0.5784 1
1890 2141 -728.528 0.000 0.8313 0.6325 1
1890 2144 -742.548 0.000 0.8415 0.5859 1
1890 2146 -754.542 0.000 0.8411 0.5784 1
1890 2153 -778.543 0.000 0.8415 0.6325 1
1890 2154 -780.558 0.000 0.8403 0.5859 1
1890 2156 -804.560 0.000 0.8354 0.5859 1
1897 1899 -820.732 0.000 0.7988 0.5427 1
1897 1904 -4.040 0.000 0.9805 0.8557 1
1897 1912 -14.018 0.000 0.9835 0.8039 1
1897 1915 -18.048 0.000 0.9741 0.8530 1
1897 1924 -22.085 0.000 0.8490 0.5706 1
1897 1926 -28.036 0.000 0.9284 0.6845 1
1897 1948 -42.048 0.000 0.9827 0.8098 1
1897 2049 -171.090 0.000 0.7460 0.5924 1
1897 2112 -461.351 0.000 0.8594 0.5573 1
1897 2130 -671.548 0.000 0.8852 0.5647 1
1897 2143 -733.572 0.000 0.8878 0.5342 1
1897 2148 -758.573 0.000 0.8606 0.5342 1
1897 2149 -759.584 0.000 0.8659 0.5342 1
1897 2152 -771.580 0.000 0.8866 0.5342 1
1897 2153 -773.593 0.000 0.8797 0.5342 1
1897 2156 -799.610 0.000 0.8846 0.5273 1
1898 1899 -0.994 0.000 0.7862 0.5948 1
1898 1927 -58.040 0.000 0.9326 0.7784 1
1899 1919 -40.014 0.000 0.7939 0.5943 1
1899 1927 -57.046 0.000 0.7920 0.6271 1
1899 2143 87.160 0.000 0.8785 0.4896 1
1899 2145 73.153 0.000 0.8655 0.4831 1
1899 2148 62.159 0.000 0.8657 0.4896 1
1899 2149 61.148 0.000 0.8780 0.4896 1
1899 2152 49.152 0.000 0.8731 0.5107 1
1899 2153 47.139 0.000 0.8772 0.4896 1
1899 2156 21.122 0.000 0.8775 0.5138 1
1904 1912 -9.978 0.000 0.9746 0.7997 1
1904 1915 -14.008 0.000 0.9714 0.8521 1
1904 1924 -18.045 0.000 0.8421 0.5152 1
1904 1926 -23.996 0.000 0.9339 0.6845 1
1904 1948 -38.008 0.000 0.9814 0.8112 1
1904 2049 -167.050 0.000 0.7328 0.5924 1
1904 2112 -457.311 0.000 0.8297 0.5198 1
1904 2130 -667.508 0.000 0.8661 0.5572 1
1907 2026 -130.064 0.000 0.7008 0.4946 1
1909 2072 1440.411 0.000 0.8775 0.7293 1
1909 2073 1439.410 0.000 0.7882 0.6755 1
1912 1915 -4.030 0.000 0.9653 0.8104 1
1912 1924 -8.067 0.000 0.8382 0.5378 1
1912 1926 -14.018 0.000 0.9294 0.6845 1
1912 1948 -28.030 0.000 0.9860 0.8869 1
1912 2049 -157.072 0.000 0.7487 0.5924 1
1912 2107 -405.286 0.000 0.9498 0.7568 1
1912 2112 -447.333 0.000 0.8524 0.5934 1
1912 2113 -457.315 0.000 0.8486 0.6021 1
1912 2152 -757.562 0.000 0.8815 0.5853 1
1915 1924 -4.037 0.000 0.8392 0.5152 1
1915 1926 -9.988 0.000 0.9281 0.6845 1
1915 1948 -24.000 0.000 0.9818 0.8805 1
1915 2049 -153.042 0.000 0.7256 0.5924 1
1915 2112 -443.303 0.000 0.8489 0.6346 1
1915 2130 -653.500 0.000 0.8888 0.6833 1
1915 2141 -705.530 0.000 0.8866 0.6527 1
1915 2143 -715.524 0.000 0.8917 0.6357 1
1915 2144 -719.550 0.000 0.8964 0.6527 1
1915 2145 -729.531 0.000 0.8813 0.6554 1
1915 2153 -755.545 0.000 0.8926 0.6554 1
1915 2154 -757.560 0.000 0.8937 0.6527 1
1915 2156 -781.562 0.000 0.8921 0.6527 1
1919 1920 -1.006 0.000 0.7850 0.5826 1
1919 1927 -17.032 0.000 0.7712 0.5651 1
1920 1927 -16.026 0.000 0.7729 0.5528 1
1924 2141 -701.493 0.000 0.8397 0.4774 1
1924 2143 -711.487 0.000 0.8728 0.5110 1
1924 2145 -725.494 0.000 0.8490 0.5110 1
1924 2152 -749.495 0.000 0.8670 0.5110 1
1924 2153 -751.508 0.000 0.8545 0.5110 1
1926 1948 -14.012 0.000 0.9496 0.6845 1
1948 2049 -129.042 0.000 0.7491 0.5924 1
1948 2112 -419.303 0.000 0.8647 0.6542 1
1948 2130 -629.500 0.000 0.8917 0.6542 1
1948 2145 -705.531 0.000 0.8803 0.6153 1
2049 2109 -276.246 0.000 0.8262 0.6211 1
2049 2113 -300.243 0.000 0.7631 0.5832 1
2072 2073 -1.001 0.000 0.8649 0.6805 1
2072 2074 -1.997 0.000 0.7616 0.6246 1
2073 2074 -0.996 0.000 0.8067 0.6867 1
2108 2109 -14.016 0.000 0.9650 0.7069 1
2108 2112 -28.031 0.000 0.9654 0.7459 1
2108 2145 -314.259 0.000 0.9196 0.6689 1
2109 2112 -14.015 0.000 0.9631 0.7305 1
2109 2113 -23.997 0.000 0.9227 0.5832 1
2109 2130 -224.212 0.000 0.9308 0.6427 1
2112 2130 -210.197 0.000 0.9453 0.7503 1
2112 2136 -248.224 0.000 0.8982 0.5777 1
2112 2140 -260.210 0.000 0.9263 0.6626 1
2112 2141 -262.227 0.000 0.9371 0.6626 1
2112 2143 -272.221 0.000 0.9171 0.5730 1
2112 2144 -276.247 0.000 0.9176 0.5937 1
2112 2145 -286.228 0.000 0.9371 0.7036 1
2112 2146 -288.241 0.000 0.9151 0.6293 1
2112 2152 -310.229 0.000 0.9360 0.7233 1
2112 2153 -312.242 0.000 0.9098 0.5937 1
2112 2154 -314.257 0.000 0.9096 0.5479 1
2112 2155 -336.240 0.000 0.9044 0.5730 1
2112 2156 -338.259 0.000 0.9084 0.5479 1
2112 2158 -362.259 0.000 0.9115 0.5730 1
2113 2145 -276.246 0.000 0.9019 0.5851 1
2113 2152 -300.247 0.000 0.9059 0.5851 1
2130 2132 -24.002 0.000 0.9657 0.6692 1
2130 2136 -38.027 0.000 0.9709 0.7196 1
2130 2140 -50.013 0.000 0.9666 0.7124 1
2130 2141 -52.030 0.000 0.9801 0.7749 1
2130 2143 -62.024 0.000 0.9700 0.6869 1
2130 2144 -66.050 0.000 0.9800 0.7354 1
2130 2145 -76.031 0.000 0.9766 0.7749 1
2130 2146 -78.044 0.000 0.9619 0.6728 1
2130 2150 -90.051 0.000 0.9638 0.6869 1
2130 2152 -100.032 0.000 0.9793 0.7679 1
2130 2153 -102.045 0.000 0.9660 0.7354 1
2130 2154 -104.060 0.000 0.9640 0.6939 1
2130 2156 -128.062 0.000 0.9698 0.6939 1
2130 2158 -152.062 0.000 0.9653 0.6869 1
2132 2133 -1.003 0.000 0.9594 0.7510 1
2132 2136 -14.025 0.000 0.9568 0.6661 1
2132 2140 -26.011 0.000 0.9623 0.6113 1
2132 2141 -28.028 0.000 0.9783 0.7482 1
2132 2144 -42.048 0.000 0.9739 0.7327 1
2132 2145 -52.029 0.000 0.9786 0.6998 1
2132 2146 -54.042 0.000 0.9621 0.6536 1
2132 2150 -66.049 0.000 0.9510 0.6757 1
2132 2152 -76.030 0.000 0.9758 0.6568 1
2132 2153 -78.043 0.000 0.9580 0.6426 1
2133 2140 -25.008 0.000 0.9772 0.6526 1
2133 2141 -27.025 0.000 0.9805 0.7548 1
2133 2143 -37.019 0.000 0.9744 0.6865 1
2133 2145 -51.026 0.000 0.9759 0.7092 1
2133 2146 -53.039 0.000 0.9812 0.7121 1
2136 2140 -11.986 0.000 0.9490 0.6357 1
2136 2141 -14.003 0.000 0.9616 0.7196 1
2136 2143 -23.997 0.000 0.9695 0.6947 1
2136 2144 -28.023 0.000 0.9743 0.7196 1
2136 2145 -38.004 0.000 0.9588 0.7196 1
2136 2146 -40.017 0.000 0.9508 0.6357 1
2136 2150 -52.024 0.000 0.9599 0.6947 1
2136 2152 -62.005 0.000 0.9686 0.7196 1
2136 2153 -64.018 0.000 0.9594 0.7196 1
2136 2154 -66.033 0.000 0.9577 0.6947 1
2136 2155 -88.016 0.000 0.9544 0.6853 1
2136 2156 -90.035 0.000 0.9673 0.6947 1
2136 2158 -114.035 0.000 0.9616 0.6947 1
2139 2145 -28.031 0.000 0.9571 0.6954 1
2140 2141 -2.017 0.000 0.9899 0.8138 1
2140 2143 -12.011 0.000 0.9595 0.6459 1
2140 2144 -16.037 0.000 0.9748 0.7051 1
2140 2145 -26.018 0.000 0.9841 0.7802 1
2140 2146 -28.031 0.000 0.9855 0.7810 1
2140 2150 -40.038 0.000 0.9514 0.6464 1
2140 2152 -50.019 0.000 0.9739 0.7474 1
2140 2153 -52.032 0.000 0.9818 0.7602 1
2140 2154 -54.047 0.000 0.9748 0.7363 1
2140 2155 -76.030 0.000 0.9573 0.6677 1
2140 2156 -78.049 0.000 0.9656 0.6667 1
2141 2143 -9.994 0.000 0.9747 0.7566 1
2141 2144 -14.020 0.000 0.9841 0.7978 1
2141 2145 -24.001 0.000 0.9924 0.8511 1
2141 2146 -26.014 0.000 0.9918 0.8750 1
2141 2149 -36.006 0.000 0.9431 0.7057 1
2141 2150 -38.021 0.000 0.9608 0.7381 1
2141 2152 -48.002 0.000 0.9836 0.7824 1
2141 2153 -50.015 0.000 0.9878 0.8448 1
2141 2154 -52.030 0.000 0.9959 0.8998 1
2141 2155 -74.013 0.000 0.9606 0.6677 1
2141 2156 -76.032 0.000 0.9869 0.8301 1
2141 2158 -100.032 0.000 0.9677 0.7016 1
2143 2145 -14.007 0.000 0.9737 0.7590 1
2143 2146 -16.020 0.000 0.9677 0.7036 1
2143 2147 -24.004 0.000 0.9629 0.7207 1
2143 2148 -25.001 0.000 0.9526 0.7190 1
2143 2149 -26.012 0.000 0.9608 0.7190 1
2143 2152 -38.008 0.000 0.9774 0.7316 1
2143 2153 -40.021 0.000 0.9791 0.7667 1
2143 2154 -42.036 0.000 0.9769 0.7566 1
2143 2155 -64.019 0.000 0.9652 0.6853 1
2143 2156 -66.038 0.000 0.9806 0.7566 1
2143 2158 -90.038 0.000 0.9733 0.7016 1
2144 2145 -9.981 0.000 0.9795 0.7679 1
2144 2146 -11.994 0.000 0.9806 0.7630 1
2144 2150 -24.001 0.000 0.9783 0.7381 1
2144 2152 -33.982 0.000 0.9722 0.6991 1
2144 2153 -35.995 0.000 0.9840 0.7716 1
2144 2154 -38.010 0.000 0.9823 0.7766 1
2144 2156 -62.012 0.000 0.9853 0.7842 1
2145 2146 -2.013 0.000 0.9865 0.8662 1
2145 2147 -9.997 0.000 0.9525 0.7034 1
2145 2148 -10.994 0.000 0.9398 0.6830 1
2145 2149 -12.005 0.000 0.9443 0.6830 1
2145 2152 -24.001 0.000 0.9923 0.8810 1
2145 2153 -26.014 0.000 0.9906 0.8743 1
2145 2154 -28.029 0.000 0.9905 0.8454 1
2145 2155 -50.012 0.000 0.9669 0.7332 1
2145 2156 -52.031 0.000 0.9863 0.8369 1
2145 2158 -76.031 0.000 0.9823 0.7749 1
2146 2152 -21.988 0.000 0.9721 0.7583 1
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nf_output/networking/filtered_pairs.tsv 0000644 0000000 0000000 00000026443 14572074203 017535 0 ustar root root CLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ
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1814 1844 5 0.9964 -25.976
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618 1022 12 0.7258 -105.079
882 1616 12 0.735 -250.141
978 1616 12 0.746 -220.130
1424 1616 12 0.8513 -88.052
1506 1616 12 0.7909 -60.022
571 696 12 0.9519 -31.042
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1022 1424 12 0.8272 -118.063
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809 978 12 0.701 -47.038
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571 882 12 0.8428 -75.069
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882 1506 12 0.7469 -190.119
571 809 12 0.9055 -58.042
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571 1022 12 0.7324 -119.095
823 1022 12 0.7441 -58.041
1022 1506 12 0.8379 -146.093
1407 1484 13 0.789 -28.031
1448 1484 13 0.8994 -14.015
1361 1407 13 0.7702 -15.995
1361 1702 13 0.7777 -146.022
1361 1736 13 0.7043 -160.037
1361 2026 13 0.7524 -422.185
1407 1448 13 0.8216 -14.016
1448 1487 13 0.8097 -15.995
1448 1736 13 0.7969 -130.026
1407 1736 13 0.7852 -144.042
1702 1736 13 0.7251 -14.015
1407 1487 13 0.7819 -30.011
1453 1487 13 0.7532 -14.016
1068 1702 13 0.7124 -231.028
1300 1702 13 0.7262 -162.053
1407 1702 13 0.7169 -130.027
1394 1407 13 0.779 -3.994
1068 1907 13 0.7014 -377.127
1907 2026 13 0.7008 -130.064
1068 2026 13 0.7255 -507.191
1407 1417 13 0.7121 -2.016
1407 1453 13 0.8308 -15.995
1407 2026 13 0.7018 -406.190
1417 1453 13 0.7114 -13.979
783 851 14 0.7269 -15.995
1525 1559 15 0.7185 -14.016
1559 1586 15 0.7017 -14.015
924 968 16 0.7249 -14.016
238 376 17 0.8716 -28.031
243 376 17 0.7135 -27.047
299 376 17 0.8367 -14.015
376 437 17 0.8014 -11.005
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376 647 17 0.7096 -57.010
376 833 17 0.7043 -99.020
376 898 17 0.765 -117.031
238 437 17 0.7414 -39.036
284 437 17 0.8429 -28.032
299 437 17 0.7788 -25.020
437 511 17 0.8049 -15.010
437 527 17 0.7236 -17.026
437 647 17 0.8381 -46.005
437 833 17 0.8445 -88.015
437 898 17 0.7387 -106.026
238 243 17 0.8263 -0.984
243 303 17 0.7601 -14.015
243 527 17 0.7823 -55.078
238 647 17 0.7248 -85.041
284 647 17 0.939 -74.037
511 647 17 0.7091 -30.995
647 833 17 0.8562 -42.010
647 898 17 0.7503 -60.021
238 284 17 0.747 -11.004
284 299 17 0.7047 -3.012
284 833 17 0.8204 -116.047
284 898 17 0.7233 -134.058
299 511 17 0.703 -40.030
511 833 17 0.724 -73.005
833 898 17 0.7696 -18.011
299 643 17 0.8246 -70.078
898 1439 17 0.7338 -164.241
238 299 17 0.8397 -14.016
299 527 17 0.7338 -42.046
299 898 17 0.7472 -131.046
238 527 17 0.9552 -56.062
238 898 17 0.7285 -145.062
527 898 17 0.7021 -89.000
772 849 18 0.7172 -18.011
689 849 18 0.7322 -36.022
849 909 18 0.7683 -17.026
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1835 1836 19 0.9332 -1.003
1835 1865 19 0.9863 -27.021
1836 1865 19 0.931 -26.018
1634 1668 20 0.8409 -14.018
918 962 22 0.908 -28.032
962 1001 22 0.7678 -23.998
962 1004 22 0.7958 -26.014
962 1043 22 0.7728 -47.998
918 955 22 0.9038 -24.000
955 1001 22 0.8636 -28.030
955 1254 22 0.719 330.128
920 1254 22 0.7027 308.128
1001 1004 22 0.7872 -2.016
1004 1043 22 0.7762 -21.984
1001 1254 22 0.7518 358.158
1181 1254 22 0.9729 -28.032
1001 1043 22 0.8246 -24.000
1001 1181 22 0.7351 386.190
46 53 23 0.755 -2.016
46 119 23 0.8364 -18.011
237 364 23 0.7661 -25.021
237 450 23 0.8354 -42.047
237 588 23 0.7517 -70.078
53 367 23 0.8564 -66.083
275 367 23 0.7223 -17.026
359 367 23 0.7981 -2.015
367 450 23 0.7718 -15.995
367 588 23 0.7998 -44.026
275 359 23 0.8267 -15.011
275 588 23 0.8383 -61.052
359 450 23 0.7798 -18.010
364 450 23 0.703 -17.026
450 588 23 0.8208 -28.031
2 359 23 0.7227 -78.084
359 588 23 0.8162 -46.041
1830 1858 24 0.7764 -23.999
1856 1858 24 0.8216 0.000
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1830 1856 24 0.8234 -23.999
1830 1934 24 0.8155 -100.028
1856 1934 24 0.8641 -76.029
872 876 25 0.7192 -1.004
872 973 25 0.824 -32.027
973 1021 25 0.8228 -14.015
75 135 26 0.8567 -14.016
1601 1631 30 0.71 -14.016
1919 1920 31 0.785 -1.006
1919 1927 31 0.7712 -17.032
1898 1927 31 0.9326 -58.040
1920 1927 31 0.7729 -16.026
985 1206 32 0.8637 -59.037
598 720 33 0.7237 -27.996
1840 2148 35 0.7524 -41.055
1899 2148 35 0.8657 62.159
2148 2149 35 0.9471 -1.011
1899 2149 35 0.878 61.148
1339 1387 36 0.8399 -14.016
1744 1981 38 0.7657 307.235
1679 1716 39 0.8132 -14.016
671 801 40 0.8185 -30.011
748 1013 43 0.7101 -74.036
1242 1337 44 0.7941 -30.010
1337 1386 44 0.8861 -14.016
650 651 45 0.8706 -0.036
246 389 46 0.9289 -28.032
1609 1640 47 0.8114 -15.995
1234 1275 51 0.8143 -14.016
1234 1295 51 0.7594 -18.010
1630 1632 52 0.7082 -0.993
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nf_output/networking/network_singletons.graphml 0000644 0000000 0000000 00000733513 14572074605 021326 0 ustar root root
1596.19
11.42
11.42
0
2
1580.17
10.85
10.85
0
35
746.568
9.7
9.7
0
5
Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
1542.14
8.92
8.92
0
2
538.35
9.46
9.46
0
4
367.248
7.15
7.15
0
18
424.364
10.27
10.27
0
12
1558.18
10.88
10.88
0
2
374.138
6.9
6.9
0
8
732.553
10.18
10.18
0
5
Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
666.293
6.33
6.33
0
20
1592.16
9.98
9.98
0
2
1267.92
9.07
9.07
0
4
340.393
10.61
10.61
0
45
423.191
8.97
8.97
0
16
772.583
10.12
10.12
0
5
Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
840.521
6.67
6.67
0
22
438.191
8.28
8.28
0
25
536.228
7.46
7.46
0
13
698.448
5.54
5.54
0
11
756.553
12.53
12.53
0
24
Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
544.349
5.22
5.22
0
11
746.607
10.98
10.98
0
5
Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
1570.18
11.83
11.83
0
2
652.275
5.83
5.83
0
20
460.255
3.03
3.03
0
1
546.249
8.16
8.16
0
44
482.324
8.79
8.79
0
4
682.25
5.97
5.97
0
13
445.12
14.72
14.72
0
7
451.222
7.79
7.79
0
13
256.263
11.19
11.19
0
46
Spectral Match to Palmitamide from NIST14
CCCCCCCCCCCCCCCC(=O)N
InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18)
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
Primary amides
Fatty acids
595.257
8.59
8.59
0
15
383.243
7.3
7.3
0
10
558.364
5.1
5.1
0
11
254.211
8.45
8.45
0
23
644.494
9.96
9.96
0
12
230.175
7.79
7.79
0
23
487.095
7.14
7.14
0
32
400.269
8.19
8.19
0
10
1530.16
10.81
10.81
0
2
792.553
7.15
7.15
0
4
436.175
8.04
8.04
0
8
265.252
10.89
10.89
0
17
Spectral Match to 9-Octadecenamide, (Z)- from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
340.357
9.6
9.6
0
45
279.232
9.02
9.02
0
23
NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585]
CCCCCCCCC1OC1C(O)CCCCCCC(O)=O
InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21)
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Octadecanoids
Other Octadecanoids
Fatty acids
609.273
8.84
8.84
0
15
393.153
6.33
6.33
0
25
836.489
7.4
7.4
0
22
1538.1
12.65
12.65
0
35
838.631
10.66
10.66
0
5
703.575
8.58
8.58
0
5
294.243
8.19
8.19
0
6
263.237
9.63
9.63
0
23
532.338
8.85
8.85
0
36
200.164
7.81
7.81
0
23
440.171
6.14
6.14
0
8
1698.36
12.92
12.92
0
31
814.489
10.15
10.15
0
22
302.196
1.9
1.9
0
1
748.485
5.13
5.13
0
11
Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl-
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC
1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Macrolides
Erythromycins
Polyketides
282.279
11.68
11.68
0
17
Spectral Match to 9-Octadecenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)N
InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9-
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
Primary amides
Fatty acids
1054.3
12.34
12.34
0
3
696.265
6.34
6.34
0
13
991.673
8.62
8.62
0
4
1948.56
13.74
13.74
0
52
742.456
6.19
6.19
0
11
472.175
8.62
8.62
0
8
734.569
10.45
10.45
0
5
Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
245.226
9.88
9.88
0
6
390.134
6.41
6.41
0
8
1554.16
10.87
10.87
0
2
1641.31
11.86
11.86
0
35
496.34
9.18
9.18
0
4
520.197
6.5
6.5
0
13
538.388
10.08
10.08
0
4
402.285
7.46
7.46
0
18
1579.16
10.89
10.89
0
35
254.248
10.35
10.35
0
17
856.581
11.13
11.13
0
24
815.633
13.12
13.12
0
19
424.176
6.99
6.99
0
25
810.6
10.22
10.22
0
5
Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
563.551
11.4
11.4
0
17
Spectral Match to 9-Octadecenamide, (Z)- from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
356.067
3.94
3.94
0
33
1516.13
10.83
10.83
0
2
339.289
10.92
10.92
0
17
Spectral Match to Monoelaidin from NIST14
CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O
InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+
Lipids and lipid-like molecules
Glycerolipids
Monoradylglycerols
Glycerolipids
Monoacylglycerols
Fatty acids
584.472
11.28
11.28
0
12
686.433
8.72
8.72
0
39
212.164
7.71
7.71
0
23
280.263
9.5
9.5
0
23
468.309
8.05
8.05
0
4
221.117
7.01
7.01
0
26
834.601
9.15
9.15
0
5
PC(18:0/22:6); [M+H]+ C48H85N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
293.284
12.41
12.41
0
17
278.248
8.88
8.88
0
23
1056.3
11.62
11.62
0
3
796.586
11.19
11.19
0
5
PC(17:0/20:4); [M+H]+ C45H83N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
576.374
4.24
4.24
0
11
422.16
7.13
7.13
0
8
636.281
6.07
6.07
0
30
420.18
11.35
11.35
0
8
730.474
5.51
5.51
0
11
1568.16
10.61
10.61
0
2
692.522
10.46
10.46
0
4
319.284
10.14
10.14
0
12
812.489
7.12
7.12
0
22
436.175
6.96
6.96
0
43
522.355
8.57
8.57
0
4
Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
554.239
7.19
7.19
0
13
346.223
1.96
1.96
0
1
430.244
3.26
3.26
0
1
333.3
10.49
10.49
0
12
1291.92
9.18
9.18
0
4
824.623
11.23
11.23
0
5
338.342
13.64
13.64
0
17
Spectral Match to 13-Docosenamide, (Z)- from NIST14
CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)N
InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9-
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
Primary amides
Fatty acids
1517.14
11.41
11.41
0
2
300.217
2.46
2.46
0
1
1544.16
11.07
11.07
0
2
365.232
6.8
6.8
0
10
958.413
7.81
7.81
0
13
623.288
9.33
9.33
0
15
349.237
7.04
7.04
0
18
312.362
11.16
11.16
0
53
235.133
5.95
5.95
0
26
1786.41
13.18
13.18
0
38
763.598
12.4
12.4
0
19
1618.17
9.32
9.32
0
2
760.465
5.24
5.24
0
11
1253.9
8.64
8.64
0
4
748.448
4.54
4.54
0
11
1582.18
10.51
10.51
0
2
316.212
2.25
2.25
0
1
371.101
14.11
14.11
0
7
CAMPTOTHECIN
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
"InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3"
nan
nan
nan
Tryptophan alkaloids
Pyrroloquinoline alkaloids
Alkaloids
358.144
7.59
7.59
0
8
762.595
10.92
10.92
0
19
PC(16:0/18:0); [M+H]+ C42H85N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
506.361
8.35
8.35
0
22
812.615
6.39
6.39
0
5
PC(18:0/20:3); [M+H]+ C46H87N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
639.423
8.86
8.86
0
47
385.259
6.62
6.62
0
18
416.228
2.59
2.59
0
1
1594.18
10.85
10.85
0
2
650.297
6.53
6.53
0
30
820.583
10.32
10.32
0
5
272.186
2.79
2.79
0
1
780.552
13.7
13.7
0
24
580.254
7.84
7.84
0
13
377.326
10.53
10.53
0
12
438.379
10.67
10.67
0
12
394.353
10.53
10.53
0
12
388.154
9.57
9.57
0
8
720.592
10.78
10.78
0
5
409.175
7.68
7.68
0
16
1281.93
9.2
9.2
0
4
296.258
8.21
8.21
0
23
310.31
12.47
12.47
0
17
786.6
9.33
9.33
0
5
Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
360.227
2.14
2.14
0
1
655.418
8.08
8.08
0
47
568.457
9.19
9.19
0
1
261.012
3.07
3.07
0
9
510.356
9.49
9.49
0
4
Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
1640.32
12.97
12.97
0
31
362.139
6.77
6.77
0
43
800.615
10.34
10.34
0
5
PC(18:2/19:0); [M+H]+ C45H87N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
716.458
5.46
5.46
0
11
Spectral Match to Erythromycin from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
370.144
7.16
7.16
0
14
342.149
8.05
8.05
0
8
255.232
8.66
8.66
0
17
Spectral Match to cis-9-Hexadecenoic acid from NIST14
CCCCCC/C=C\\CCCCCCCC(=O)O
InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7-
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
376.154
8.66
8.66
0
40
381.299
11.1
11.1
0
17
866.535
7.46
7.46
0
22
1949.55
12.61
12.61
0
52
746.451
4.87
4.87
0
11
350.326
10.58
10.58
0
12
1681.33
12.83
12.83
0
31
713.416
7.84
7.84
0
1
546.354
9.29
9.29
0
36
518.493
12.73
12.73
0
51
324.289
9.94
9.94
0
23
428.058
6.61
6.61
0
32
392.149
6.4
6.4
0
25
780.552
12.53
12.53
0
24
346.143
8.57
8.57
0
40
326.378
11.4
11.4
0
53
1492.13
11.31
11.31
0
2
684.432
5.26
5.26
0
11
582.234
6.71
6.71
0
13
782.57
7.39
7.39
0
5
Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
328.071
3.91
3.91
0
33
478.329
7.82
7.82
0
22
380.338
10.35
10.35
0
12
862.631
10.53
10.53
0
5
720.455
4.35
4.35
0
11
758.57
9.27
9.27
0
5
Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
386.139
7.98
7.98
0
14
768.549
9.59
9.59
0
4
PE(18:0/20:4); [M+H]+ C43H79N1O8P1
nan
nan
nan
nan
nan
nan
nan
nan
540.354
5.15
5.15
0
11
1644.19
10.24
10.24
0
2
789.616
11.84
11.84
0
19
1055.3
12.93
12.93
0
3
399.31
10.51
10.51
0
17
568.218
6.03
6.03
0
13
672.417
8.27
8.27
0
39
548.229
7.25
7.25
0
13
482.324
7.78
7.78
0
4
Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
308.294
10.58
10.58
0
17
540.426
8.46
8.46
0
1
864.519
7.4
7.4
0
22
500.483
12.64
12.64
0
51
2093.65
13.29
13.29
0
38
702.443
5.23
5.23
0
11
269.247
9.47
9.47
0
17
556.442
10.08
10.08
0
12
268.264
10.92
10.92
0
17
508.34
8.2
8.2
0
4
284.295
12.29
12.29
0
46
Spectral Match to Octadecanamide from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
514.499
14.02
14.02
0
51
713.421
8.95
8.95
0
1
360.16
7.52
7.52
0
8
566.239
7.34
7.34
0
13
1682.33
13.11
13.11
0
31
828.349
7.8
7.8
0
13
532.233
7.62
7.62
0
44
214.18
8.08
8.08
0
23
734.468
5.0
5.0
0
11
(-)-Erythromycin - 40.0 eV
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Macrolides
Erythromycins
Polyketides
261.124
3.15
3.15
0
9
524.371
9.69
9.69
0
4
Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
247.242
11.39
11.39
0
6
502.223
7.34
7.34
0
44
2494.71
13.33
13.33
0
3
1620.19
10.86
10.86
0
2
888.519
6.62
6.62
0
22
552.223
6.69
6.69
0
13
705.593
12.29
12.29
0
-1
223.064
9.17
9.17
0
-1
288.087
5.51
5.51
0
-1
325.241
8.06
8.06
0
-1
330.191
7.29
7.29
0
-1
207.032
15.66
15.66
0
-1
267.113
3.79
3.79
0
-1
666.604
11.95
11.95
0
-1
258.076
6.25
6.25
0
-1
281.113
2.07
2.07
0
-1
1988.57
12.86
12.86
0
-1
493.268
9.2
9.2
0
-1
468.309
8.55
8.55
0
-1
298.347
10.31
10.31
0
-1
376.154
9.24
9.24
0
-1
732.453
5.73
5.73
0
-1
415.209
8.0
8.0
0
-1
536.166
4.86
4.86
0
-1
Contaminants septum vial Thermo C4000-53 and C4000-54 serie
nan
nan
nan
nan
nan
nan
738.44
5.3
5.3
0
-1
276.108
2.08
2.08
0
-1
228.232
9.95
9.95
0
-1
205.097
2.98
2.98
0
-1
320.113
5.77
5.77
0
-1
842.668
11.65
11.65
0
-1
223.988
9.07
9.07
0
-1
424.212
8.4
8.4
0
-1
721.589
11.11
11.11
0
-1
272.055
4.79
4.79
0
-1
696.266
5.41
5.41
0
-1
469.198
7.49
7.49
0
-1
416.264
8.24
8.24
0
-1
794.602
11.6
11.6
0
-1
223.064
1.66
1.66
0
-1
363.216
5.22
5.22
0
-1
520.509
13.94
13.94
0
-1
337.167
9.41
9.41
0
-1
223.064
5.89
5.89
0
-1
522.212
7.0
7.0
0
-1
202.086
3.48
3.48
0
-1
251.237
9.14
9.14
0
-1
1239.89
8.72
8.72
0
-1
345.206
6.28
6.28
0
-1
629.25
5.06
5.06
0
-1
251.185
4.07
4.07
0
-1
355.07
15.74
15.74
0
-1
597.28
6.57
6.57
0
-1
518.218
6.47
6.47
0
-1
208.944
0.82
0.82
0
-1
297.083
6.85
6.85
0
-1
354.149
7.56
7.56
0
-1
500.207
6.67
6.67
0
-1
369.264
6.96
6.96
0
-1
270.315
9.07
9.07
0
-1
862.503
6.46
6.46
0
-1
1070.85
11.75
11.75
0
-1
245.096
1.96
1.96
0
-1
552.366
9.69
9.69
0
-1
239.089
4.26
4.26
0
-1
301.329
10.14
10.14
0
-1
705.593
12.56
12.56
0
-1
368.389
13.4
13.4
0
-1
515.329
12.12
12.12
0
-1
482.405
11.16
11.16
0
-1
235.087
4.55
4.55
0
-1
1888.48
13.35
13.35
0
-1
354.372
11.61
11.61
0
-1
848.619
10.47
10.47
0
-1
428.147
7.79
7.79
0
-1
454.187
7.42
7.42
0
-1
243.232
14.86
14.86
0
-1
pentadecanoic acid
CCCCCCCCCCCCCCC(O)=O
"InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)"
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Branched fatty acids|Unsaturated fatty acids
Fatty acids
211.133
6.14
6.14
0
-1
310.238
7.96
7.96
0
-1
233.117
6.12
6.12
0
-1
337.237
5.52
5.52
0
-1
227.07
6.17
6.17
0
-1
206.081
2.72
2.72
0
-1
777.281
10.44
10.44
0
-1
2076.63
13.82
13.82
0
-1
358.166
3.34
3.34
0
-1
255.076
6.96
6.96
0
-1
365.232
7.53
7.53
0
-1
301.119
3.2
3.2
0
-1
297.083
5.18
5.18
0
-1
1786.41
11.68
11.68
0
-1
808.585
5.99
5.99
0
-1
284.331
9.97
9.97
0
-1
452.171
7.5
7.5
0
-1
517.394
14.03
14.03
0
-1
211.142
4.21
4.21
0
-1
Massbank:PR311142 Cyclo(leucylprolyl)
O=C1NC(C(=O)N2CCCC12)CC(C)C
1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
276.897
3.22
3.22
0
-1
673.416
7.13
7.13
0
-1
614.484
10.59
10.59
0
-1
256.06
6.12
6.12
0
-1
519.139
15.69
15.69
0
-1
283.144
6.37
6.37
0
-1
600.104
10.09
10.09
0
-1
285.17
7.06
7.06
0
-1
347.222
6.98
6.98
0
-1
454.165
6.27
6.27
0
-1
347.222
5.87
5.87
0
-1
239.089
2.39
2.39
0
-1
706.54
10.6
10.6
0
-1
421.281
3.95
3.95
0
-1
528.375
13.97
13.97
0
-1
284.14
2.36
2.36
0
-1
409.256
6.19
6.19
0
-1
534.213
6.16
6.16
0
-1
270.076
6.89
6.89
0
-1
336.123
7.31
7.31
0
-1
384.159
7.83
7.83
0
-1
251.12
4.96
4.96
0
-1
657.245
5.4
5.4
0
-1
513.35
13.54
13.54
0
-1
1830.44
13.06
13.06
0
-1
713.27
6.67
6.67
0
-1
300.326
9.18
9.18
0
-1
207.073
4.89
4.89
0
-1
323.103
7.29
7.29
0
-1
279.159
7.45
7.45
0
-1
291.22
8.12
8.12
0
-1
685.563
9.91
9.91
0
-1
452.171
8.78
8.78
0
-1
414.191
7.34
7.34
0
-1
390.17
8.63
8.63
0
-1
235.169
15.11
15.11
0
-1
504.306
8.19
8.19
0
-1
618.115
9.1
9.1
0
-1
214.09
13.45
13.45
0
-1
MassbankEU:SM878901 N-Butylbenzenesulfonamide
CCCCNS(=O)(=O)C1=CC=CC=C1
1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
Benzenoids
Benzene and substituted derivatives
Benzenesulfonamides
Ornithine alkaloids
Polyamines
Alkaloids
394.165
7.14
7.14
0
-1
548.229
7.01
7.01
0
-1
312.327
13.73
13.73
0
-1
745.319
6.36
6.36
0
-1
694.286
7.1
7.1
0
-1
202.086
5.42
5.42
0
-1
315.134
5.3
5.3
0
-1
297.054
2.28
2.28
0
-1
496.421
11.4
11.4
0
-1
306.097
4.16
4.16
0
-1
236.939
5.18
5.18
0
-1
287.889
4.63
4.63
0
-1
767.643
10.35
10.35
0
-1
281.051
8.8
8.8
0
-1
284.092
5.01
5.01
0
-1
356.127
7.04
7.04
0
-1
257.248
14.93
14.93
0
-1
220.097
3.37
3.37
0
-1
399.347
13.7
13.7
0
-1
245.129
4.26
4.26
0
-1
Spectral Match to Phe-Pro from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
382.165
7.72
7.72
0
-1
251.164
6.47
6.47
0
-1
719.574
11.58
11.58
0
-1
660.614
13.39
13.39
0
-1
268.097
5.39
5.39
0
-1
297.133
7.17
7.17
0
-1
289.274
10.52
10.52
0
-1
526.35
9.66
9.66
0
-1
499.334
13.31
13.31
0
-1
2038.59
13.76
13.76
0
-1
285.123
4.0
4.0
0
-1
796.52
12.91
12.91
0
-1
739.504
13.86
13.86
0
-1
636.557
11.51
11.51
0
-1
490.222
7.19
7.19
0
-1
1930.53
13.58
13.58
0
-1
529.338
6.51
6.51
0
-1
833.537
4.98
4.98
0
-1
303.883
8.26
8.26
0
-1
318.097
5.94
5.94
0
-1
2005.6
13.88
13.88
0
-1
3107.28
11.92
11.92
0
-1
521.206
3.93
3.93
0
-1
618.115
9.0
9.0
0
-1
1891.49
13.47
13.47
0
-1
294.243
8.56
8.56
0
-1
321.242
7.61
7.61
0
-1
207.159
4.36
4.36
0
-1
1892.49
12.25
12.25
0
-1
434.436
13.5
13.5
0
-1
217.957
3.28
3.28
0
-1
741.625
10.37
10.37
0
-1
501.111
7.13
7.13
0
-1
351.255
8.27
8.27
0
-1
452.394
11.43
11.43
0
-1
253.998
3.95
3.95
0
-1
471.285
5.7
5.7
0
-1
518.321
9.04
9.04
0
-1
526.432
10.88
10.88
0
-1
283.108
3.14
3.14
0
-1
506.218
7.47
7.47
0
-1
225.102
5.65
5.65
0
-1
307.157
9.99
9.99
0
-1
378.17
8.89
8.89
0
-1
1699.36
11.6
11.6
0
-1
512.417
10.13
10.13
0
-1
302.102
6.44
6.44
0
-1
717.52
9.57
9.57
0
-1
903.489
8.89
8.89
0
-1
270.279
11.06
11.06
0
-1
564.202
9.39
9.39
0
-1
223.064
6.97
6.97
0
-1
350.139
8.63
8.63
0
-1
275.258
10.21
10.21
0
-1
277.155
3.73
3.73
0
-1
219.138
8.77
8.77
0
-1
454.294
7.84
7.84
0
-1
2119.58
13.41
13.41
0
-1
1540.13
8.77
8.77
0
-1
239.15
15.08
15.08
0
-1
306.3
10.58
10.58
0
-1
425.29
7.66
7.66
0
-1
684.269
6.23
6.23
0
-1
388.155
5.67
5.67
0
-1
570.459
10.72
10.72
0
-1
339.253
9.58
9.58
0
-1
408.368
11.47
11.47
0
-1
1431.91
5.48
5.48
0
-1
220.097
1.94
1.94
0
-1
211.087
6.86
6.86
0
-1
522.343
4.84
4.84
0
-1
310.115
1.88
1.88
0
-1
1645.2
11.03
11.03
0
-1
271.263
14.85
14.85
0
-1
265.097
4.15
4.15
0
-1
217.108
6.71
6.71
0
-1
307.108
7.38
7.38
0
-1
796.517
5.56
5.56
0
-1
277.216
8.56
8.56
0
-1
Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
440.17
8.32
8.32
0
-1
538.207
6.14
6.14
0
-1
1993.56
13.28
13.28
0
-1
388.154
8.54
8.54
0
-1
345.053
4.18
4.18
0
-1
510.213
6.52
6.52
0
-1
596.249
7.08
7.08
0
-1
404.149
8.0
8.0
0
-1
452.206
8.65
8.65
0
-1
311.069
3.91
3.91
0
-1
354.319
9.79
9.79
0
-1
352.095
3.91
3.91
0
-1
381.159
8.82
8.82
0
-1
203.179
5.82
5.82
0
-1
1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol
CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O
InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Guaiane sesquiterpenoids
Terpenoids
232.097
5.23
5.23
0
-1
329.211
7.27
7.27
0
-1
227.081
6.62
6.62
0
-1
1742.39
13.39
13.39
0
-1
448.233
6.9
6.9
0
-1
2239.74
13.34
13.34
0
-1
863.315
8.11
8.11
0
-1
532.509
13.71
13.71
0
-1
411.035
5.58
5.58
0
-1
429.191
6.79
6.79
0
-1
286.071
6.0
6.0
0
-1
205.195
9.64
9.64
0
-1
Spectral Match to cis-7,10,13,16-Docosatetraenoic acid from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
2138.68
13.65
13.65
0
-1
548.228
7.49
7.49
0
-1
856.38
9.17
9.17
0
-1
742.544
12.53
12.53
0
-1
1742.39
12.7
12.7
0
-1
200.098
6.18
6.18
0
-1
315.134
3.7
3.7
0
-1
588.22
7.03
7.03
0
-1
2138.68
13.2
13.2
0
-1
293.089
4.64
4.64
0
-1
252.109
1.68
1.68
0
-1
2'-deoxyadenosine CollisionEnergy:102040
Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
"InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1"
Nucleosides, nucleotides, and analogues
Purine nucleosides
Purine 2'-deoxyribonucleosides
Nucleosides
Purine nucleos(t)ides
Carbohydrates
489.313
12.55
12.55
0
-1
410.16
6.2
6.2
0
-1
223.052
3.99
3.99
0
-1
748.58
10.64
10.64
0
-1
888.371
8.31
8.31
0
-1
1578.16
10.96
10.96
0
-1
573.373
13.92
13.92
0
-1
2240.76
13.51
13.51
0
-1
391.297
5.27
5.27
0
-1
-42.036
-42
0.9769
0
2154
2143
2
-38.01
-38
0.9823
0
2154
2144
2
-24.002
-24
0.9903
0
2154
2156
2
-54.047
-54
0.9748
0
2154
2140
2
-52.03
-52
0.9959
0
2154
2141
2
-28.029
-28
0.9905
0
2154
2145
2
-26.016
-26
0.9919
0
2154
2146
2
-4.028
-4
0.9763
0
2154
2152
2
-2.015
-2
0.991
0
2154
2153
2
-48.002
-48
0.9849
0
2154
2158
2
-1.011
-1
0.9471
0
2149
2148
35
61.148
61
0.878
0
2149
1899
35
-116.063
-116
0.9892
0
1813
1948
5
-64.032
-64
0.9874
0
1813
1887
5
-40.032
-40
0.9862
0
1813
1863
5
-36.002
-36
0.986
0
1813
1861
5
-88.033
-88
0.9858
0
1813
1912
5
-14.015
-14
0.9893
0
1813
1795
5
-0.039
0
0.9863
0
1813
1814
5
-12.002
-12
0.9872
0
1813
1831
5
-54.047
-54
0.9876
0
1813
1878
5
-16.037
-16
0.9748
0
2140
2144
2
-50.013
-50
0.9666
0
2140
2130
2
-25.008
-25
0.9772
0
2140
2133
2
-50.019
-50
0.9739
0
2140
2152
2
-2.017
-2
0.9899
0
2140
2141
2
-26.018
-26
0.9841
0
2140
2145
2
-52.032
-52
0.9818
0
2140
2153
2
-28.031
-28
0.9855
0
2140
2146
2
-13.979
-13
0.8765
0
1370
1319
4
-18.011
-18
0.7172
0
772
849
18
-220.13
-220
0.746
0
978
1616
12
-132.078
-132
0.796
0
978
1424
12
-47.038
-47
0.701
0
978
809
12
-44.026
-44
0.8541
0
978
823
12
-30.011
-30
0.7363
0
978
882
12
-14.015
-14
0.8522
0
978
1022
12
-160.108
-160
0.743
0
978
1506
12
-66.05
-66
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-14.016
-14
0.8373
0
995
947
1
-17.026
-17
0.9549
0
618
696
12
-44.026
-44
0.9299
0
618
809
12
-47.038
-47
0.7356
0
618
823
12
-61.053
-61
0.8431
0
618
882
12
-105.079
-105
0.7258
0
618
1022
12
-104.031
-104
0.9751
0
1904
1782
5
-70.078
-70
0.8246
0
643
299
17
-27.025
-27
0.9805
0
2133
2141
2
-28.031
-28
0.8588
0
480
328
1
-76.032
-76
0.9869
0
2141
2156
2
-52.03
-52
0.9801
0
2141
2130
2
-50.015
-50
0.9878
0
2141
2153
2
-130.064
-130
0.7008
0
2026
1907
13
-406.19
-406
0.7018
0
2026
1407
13
-36.022
-36
0.7322
0
689
849
18
-14.016
-14
0.9556
0
541
593
53
307.235
307
0.7657
0
1981
1744
38
-1.003
-1
0.9332
0
1836
1835
19
-26.018
-26
0.931
0
1836
1865
19
-26.019
-26
0.9727
0
2155
2158
2
-44.007
-44
0.8709
0
1833
1776
11
-40.01
-40
0.7171
0
1833
1781
11
-25.997
-25
0.9414
0
1833
1796
11
-28.031
-28
0.9654
0
2108
2112
4
-31.99
-31
0.8806
0
1819
1776
11
-208.094
-208
0.9042
0
1819
1374
11
-27.993
-27
0.8572
0
1819
1781
11
-13.98
-13
0.8488
0
1819
1796
11
-38.011
-38
0.9698
0
2150
2156
2
-44.015
-44
0.7068
0
557
740
1
-100.016
-100
0.8123
0
557
947
1
-15.995
-15
0.767
0
729
656
8
-27.021
-27
0.9863
0
1835
1865
19
358.158
358
0.7518
0
1254
1001
22
-28.032
-28
0.9729
0
1254
1181
22
-26.015
-26
0.996
0
1888
1863
5
-15.995
-15
0.8114
0
1609
1640
47
297.193
297
0.7416
0
947
724
1
-124.198
-124
0.8551
0
947
1376
1
-152.229
-152
0.7944
0
947
1454
1
-56.001
-56
0.7205
0
947
740
1
-26.017
-26
0.987
0
2153
2156
2
-50.017
-50
0.9771
0
2153
2158
2
-19.968
-19
0.991
0
1897
1878
5
0.0
0
0.8216
0
1858
1856
24
-28.031
-28
0.789
0
1484
1407
13
-14.015
-14
0.8994
0
1484
1448
13
-27.0
-27
0.8727
0
809
696
12
-17.027
-17
0.934
0
809
882
12
-3.012
-3
0.8389
0
809
823
12
-61.053
-61
0.7579
0
809
1022
12
-88.053
-88
0.8302
0
1022
696
12
-118.063
-118
0.8272
0
1022
1424
12
-44.026
-44
0.886
0
1022
882
12
-58.041
-58
0.7441
0
1022
823
12
-44.027
-44
0.9314
0
882
696
12
-162.089
-162
0.7756
0
882
1424
12
-14.015
-14
0.8981
0
882
823
12
-28.031
-28
0.8208
0
450
588
23
-55.078
-55
0.7823
0
527
243
17
-42.046
-42
0.7338
0
527
299
17
-89.0
-89
0.7021
0
527
898
17
-28.03
-28
0.9903
0
1863
1831
5
-4.03
-4
0.9888
0
1863
1861
5
-14.015
-14
0.9863
0
1863
1878
5
-28.031
-28
0.8826
0
1454
1376
1
-0.112
0
0.8174
0
264
268
9
-14.015
-14
0.8738
0
1265
1319
4
-62.016
-62
0.9913
0
1878
1948
5
-176.104
-176
0.8097
0
1776
1374
11
-3.997
-3
0.8022
0
1776
1781
11
-18.01
-18
0.9434
0
1776
1796
11
-15.995
-15
0.7269
0
783
851
14
-18.011
-18
0.7864
0
656
739
8
-14.015
-14
0.7601
0
243
303
17
-30.011
-30
0.8185
0
801
671
40
-73.005
-73
0.724
0
833
511
17
-18.011
-18
0.7696
0
833
898
17
-2.016
-2
0.7872
0
1004
1001
22
-21.984
-21
0.7762
0
1004
1043
22
-44.008
-44
0.8422
0
1811
1751
11
-11.983
-11
0.8303
0
1811
1796
11
-30.012
-30
0.7169
0
696
823
12
-1.006
-1
0.785
0
1919
1920
31
-18.01
-18
0.7594
0
1295
1234
51
-128.062
-128
0.9698
0
2130
2156
2
-18.011
-18
0.8097
0
1714
1751
11
-15.995
-15
0.8097
0
1487
1448
13
-30.011
-30
0.7819
0
1487
1407
13
-14.016
-14
0.7532
0
1487
1453
13
-80.061
-80
0.9863
0
1861
1948
5
-24.0
-24
0.998
0
1861
1831
5
386.19
386
0.7351
0
1181
1001
22
-104.061
-104
0.9858
0
1948
1831
5
-18.012
-18
0.7051
0
1781
1751
11
-180.101
-180
0.833
0
1781
1374
11
-14.013
-14
0.7788
0
1781
1796
11
-24.0
-24
0.9866
0
2158
2156
2
1439.41
1439
0.7882
0
2073
1909
3
-131.046
-131
0.7472
0
898
299
17
-15.995
-15
0.8308
0
1453
1407
13
-3.994
-3
0.779
0
1394
1407
13
-26.016
-26
0.9354
0
1192
1260
4
-40.03
-40
0.703
0
511
299
17
-24.0
-24
0.8246
0
1001
1043
22
-14.016
-14
0.8143
0
1234
1275
51
-32.025
-32
0.7765
0
1751
1796
11
-16.031
-16
0.891
0
1260
1319
4
-14.016
-14
0.8216
0
1448
1407
13
-30.01
-30
0.7941
0
1337
1242
44
nf_output/networking/clustersummary_with_network.tsv 0000644 0000000 0000000 00000213657 14572074603 022455 0 ustar root root cluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean component SpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument Compound_Source PI Data_Collector Adduct Precursor_MZ ExactMass Charge CAS_Number Pubmed_ID Smiles INCHI INCHI_AUX Library_Class IonMode Organism LibMZ UpdateWorkflowName LibraryQualityString tags molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway
1 2 200.098 1 200.098 1342610.0 6.17945 -1
2 2 200.164 1 200.164 886442.0 7.812875 23
8 2 202.086 1 202.086 1611100.0 5.422058333333333 -1
9 2 202.086 1 202.086 1283770.0 3.477733333333333 -1
17 3 203.179 1 203.179 2886840.0 5.818833333333333 -1 CCMSLIB00005725033 17.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.757302 2444.21 0.0 0.0 6.0 0.0 203.179 1.0 temp/specs_ms.mgf17 1.0 1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol ESI Orbitrap Isolated Wolfender Luis Quiros-Guerrero M-H2O+H 203.179 220.183 1.0 CC(C)C(CCC(C1CC2)=C)=CC1C2(C)O InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3 1.0 Positive GNPS-LIBRARY 203.179 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H24O BUPJOLXWQXEJSQ-UHFFFAOYSA-N BUPJOLXWQXEJSQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Guaiane sesquiterpenoids Terpenoids
22 2 205.097 1 205.097 1658320.0 2.98495 -1
25 4 205.195 1 205.195 12510900.0 9.63645 -1 CCMSLIB00003137194 25.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.812919 3187.69 0.0 0.0 6.0 0.0 205.195 1.0 temp/specs_ms.mgf25 1.0 Spectral Match to cis-7,10,13,16-Docosatetraenoic acid from NIST14 ESI IT/ion trap Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt 205.2 205.195 0.0 1.0 28874580 3.0 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
27 4 206.081 1 206.081 3559210.0 2.7198 -1
29 3 207.032 1 207.032 1561760.0 15.663394444444444 -1
30 2 207.073 1 207.073 2539180.0 4.891824999999999 -1
31 11 207.159 1 207.159 8632600.0 4.361145454545454 -1
36 3 208.944 1 208.944 1539620.0 0.8184238333333332 -1
42 7 211.087 1 211.087 115252000.0 6.8555738095238095 -1
43 11 211.142 1 211.142 133008000.0 4.210752878787879 -1 CCMSLIB00005739084 43.0 specs_ms.mgf MASSBANK.mgf 0.852844 10358.7 0.0 9.46701 6.0 0.0019989 211.142 1.0 temp/specs_ms.mgf43 1.0 Massbank:PR311142 Cyclo(leucylprolyl) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1.0 O=C1NC(C(=O)N2CCCC12)CC(C)C 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) 3.0 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides
44 2 211.133 1 211.133 5312600.0 6.14375 -1
46 2 212.164 1 212.164 7222910.0 7.708258333333333 23
51 13 214.09 1 214.09 8437770.0 13.45238205128205 -1 CCMSLIB00000842040 51.0 specs_ms.mgf MASSBANKEU.mgf 0.852799 12967.9 0.0 0.0 7.0 0.0 214.09 1.0 temp/specs_ms.mgf51 1.0 MassbankEU:SM878901 N-Butylbenzenesulfonamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 214.09 0.0 1.0 3622-84-2 CCCCNS(=O)(=O)C1=CC=CC=C1 1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 3.0 Positive MASSBANKEU 214.09 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H15NO2S IPRJXAGUEGOFGG-UHFFFAOYSA-N IPRJXAGUEGOFGG Benzenoids Benzene and substituted derivatives Benzenesulfonamides Ornithine alkaloids Polyamines Alkaloids
53 2 214.18 1 214.18 3946690.0 8.08445 23
61 52 217.108 1 217.108 62461000.0 6.713375592948718 -1
62 4 217.957 1 217.957 9354610.0 3.284095833333333 -1
67 2 219.138 1 219.138 1727400.0 8.767425 -1
69 2 220.097 1 220.097 1681590.0 3.369458333333333 -1
71 2 220.097 1 220.097 2083090.0 1.9428758333333327 -1
75 3 221.117 1 221.117 10605100.0 7.009144444444444 26
79 2 223.052 1 223.052 3286340.0 3.985975 -1
80 9 223.064 1 223.064 17793600.0 6.972271666666667 -1
81 4 223.064 1 223.064 4593520.0 9.1660875 -1
83 2 223.064 1 223.064 1990410.0 5.890133333333333 -1
90 2 223.064 1 223.064 2552280.0 1.6584266666666667 -1
93 2 223.988 1 223.988 1724750.0 9.069891666666669 -1
94 2 225.102 1 225.102 10278200.0 5.6492 -1
100 2 227.07 1 227.07 6659370.0 6.167941666666667 -1
103 2 227.081 1 227.081 7866320.0 6.617275 -1
109 2 228.232 1 228.232 3336180.0 9.945775 -1
119 2 230.175 1 230.175 4294080.0 7.788625 23
123 2 232.097 1 232.097 1922340.0 5.226641666666667 -1
126 2 233.117 1 233.117 7503180.0 6.121425 -1
134 3 235.087 1 235.087 4421170.0 4.5533 -1
135 4 235.133 1 235.133 15399800.0 5.952454166666667 26
136 5 235.169 1 235.169 2573390.0 15.113433333333331 -1
142 19 236.939 1 236.939 14397500.0 5.181060815789474 -1
156 8 239.089 1 239.089 6866710.0 2.3927458333333336 -1
157 2 239.089 1 239.089 1907830.0 4.255208333333333 -1
164 3 239.15 1 239.15 1348030.0 15.080705555555555 -1
182 6 243.232 1 243.232 2910070.0 14.857669444444443 -1 CCMSLIB00006581635 182.0 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.86015 5591.72 0.0 0.0 6.0 0.0 243.232 1.0 temp/specs_ms.mgf182 1.0 pentadecanoic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 243.232 242.225 1.0 CCCCCCCCCCCCCCC(O)=O """InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)""" WQEPLUUGTLDZJY-UHFFFAOYSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 243.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H30O2 WQEPLUUGTLDZJY-UHFFFAOYSA-N WQEPLUUGTLDZJY Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids|Unsaturated fatty acids Fatty acids
192 3 245.096 1 245.096 4452420.0 1.9558 -1
194 3 245.129 1 245.129 5592910.0 4.256505555555555 -1 CCMSLIB00003137749 194.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.930114 2936.84 0.0 0.0 6.0 0.0 245.129 1.0 temp/specs_ms.mgf194 1.0 Spectral Match to Phe-Pro from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 245.129 0.0 1.0 3.0 Positive GNPS-NIST14-MATCHES 245.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
196 4 245.226 1 245.226 2975100.0 9.878954166666666 6
204 2 247.242 1 247.242 3954170.0 11.387425 6
220 3 251.12 1 251.12 2931880.0 4.963938888888889 -1
222 3 251.164 1 251.164 3411430.0 6.466788888888889 -1
223 2 251.185 1 251.185 1066980.0 4.067441666666667 -1
224 2 251.237 1 251.237 1570880.0 9.144391666666667 -1
227 2 252.109 1 252.109 2376110.0 1.6770908333333332 -1 CCMSLIB00010103132 227.0 specs_ms.mgf BERKELEY-LAB.mgf 0.979457 1982.01 0.0 0.0 6.0 0.0 252.109 1.0 temp/specs_ms.mgf227 1.0 2'-deoxyadenosine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 252.109 0.0 1.0 Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 """InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1""" 3.0 Positive BERKELEY-LAB 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O3 OLXZPDWKRNYJJZ-RRKCRQDMSA-N OLXZPDWKRNYJJZ Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates
234 2 253.998 1 253.998 1525280.0 3.946075 -1
237 2 254.211 1 254.211 2123230.0 8.446116666666667 23
238 2 254.248 1 254.248 11620200.0 10.35455 17
239 2 255.076 1 255.076 5808550.0 6.9615833333333335 -1
243 2 255.232 1 255.232 2770010.0 8.659133333333333 17 CCMSLIB00003136526 243.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.915859 1828.78 0.0 0.0 9.0 0.0 255.232 1.0 temp/specs_ms.mgf243 1.0 Spectral Match to cis-9-Hexadecenoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 255.232 254.225 1.0 373499 CCCCCC/C=C\CCCCCCCC(=O)O InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- 3.0 Positive GNPS-NIST14-MATCHES 255.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H30O2 SECPZKHBENQXJG-FPLPWBNLSA-N SECPZKHBENQXJG Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids
244 8 256.06 1 256.06 9812500.0 6.120114583333334 -1
246 2 256.263 1 256.263 9457310.0 11.188016666666666 46 CCMSLIB00003137100 246.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.971838 1992.1 0.0 0.0 10.0 0.0 256.263 1.0 temp/specs_ms.mgf246 1.0 Spectral Match to Palmitamide from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 256.263 255.256 1.0 629549 CCCCCCCCCCCCCCCC(=O)N InChI=1S/C16H33NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H2,17,18) 3.0 Positive GNPS-NIST14-MATCHES 256.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H33NO HSEMFIZWXHQJAE-UHFFFAOYSA-N HSEMFIZWXHQJAE Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids
252 5 257.248 1 257.248 2111200.0 14.930273333333332 -1
254 3 258.076 1 258.076 2421500.0 6.249522222222223 -1
264 4 261.012 1 261.012 3355040.0 3.070945833333333 9
268 4 261.124 1 261.124 7471900.0 3.1453208333333333 9
275 8 263.237 1 263.237 11165700.0 9.6259125 23
281 3 265.097 1 265.097 9102750.0 4.152044444444445 -1
284 5 265.252 1 265.252 13748500.0 10.887893333333334 17 CCMSLIB00003139895 284.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.815455 4790.69 0.0 0.0 8.0 0.0 265.252 1.0 temp/specs_ms.mgf284 1.0 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-NH3 265.252 0.0 1.0 301020 3.0 Positive GNPS-NIST14-MATCHES 265.252 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
291 5 267.113 1 267.113 11241000.0 3.790483333333333 -1
297 2 268.097 1 268.097 4749380.0 5.385383333333333 -1
299 2 268.264 1 268.264 1659170.0 10.915475 17
303 2 269.247 1 269.247 3376610.0 9.465616666666666 17
305 9 270.076 1 270.076 24563700.0 6.888527777777778 -1
309 2 270.279 1 270.279 1385980.0 11.057825 -1
310 3 270.315 1 270.315 3526470.0 9.072566666666669 -1
316 4 271.263 1 271.263 1488370.0 14.848616666666668 -1
317 4 272.055 1 272.055 4732290.0 4.791195833333334 -1
328 3 272.186 1 272.186 2287990.0 2.785757777777778 1
339 2 275.258 1 275.258 1599200.0 10.214608333333333 -1
344 3 276.108 1 276.108 1891370.0 2.0774 -1
346 2 276.897 1 276.897 1153030.0 3.2211175 -1
353 2 277.155 1 277.155 1736930.0 3.7313583333333336 -1
355 2 277.216 1 277.216 3033330.0 8.555483333333333 -1 CCMSLIB00003137023 355.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.866895 1782.05 0.0 0.0 7.0 0.0 277.216 1.0 temp/specs_ms.mgf355 1.0 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 277.216 0.0 1.0 54739309 3.0 Positive GNPS-NIST14-MATCHES 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
359 5 278.248 1 278.248 7235780.0 8.882706666666667 23
362 2 279.159 1 279.159 1212630.0 7.453191666666667 -1
364 3 279.232 1 279.232 5741600.0 9.02175 23 CCMSLIB00005722215 364.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.724453 2579.91 0.0 3.60659 7.0 0.00100708 279.232 1.0 temp/specs_ms.mgf364 1.0 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] LC-ESI Orbitrap Commercial Pieter Dorrestein lfnothias/robinschmid [M-2H2O+H]+ 279.233 314.246 1.0 CCCCCCCCC1OC1C(O)CCCCCCC(O)=O InChI=1S/C18H34O4/c1-2-3-4-5-6-10-13-16-18(22-16)15(19)12-9-7-8-11-14-17(20)21/h15-16,18-19H,2-14H2,1H3,(H,20,21) 3.0 Positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 279.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O4 GQEOLYBERRZZCE-UHFFFAOYSA-N GQEOLYBERRZZCE Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Octadecanoids Other Octadecanoids Fatty acids
367 11 280.263 1 280.263 101584000.0 9.499616666666666 23
369 18 281.051 1 281.051 12026300.0 8.798134259259259 -1
371 2 281.113 1 281.113 2375750.0 2.068791666666667 -1
376 9 282.279 1 282.279 131359000.0 11.678198148148148 17 CCMSLIB00003134517 376.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.79133 8380.0 0.0 0.0 7.0 0.0 282.279 1.0 temp/specs_ms.mgf376 1.0 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Piel Data deposited by eriche M+H 282.279 281.272 1.0 301020 CCCCCCCC/C=C\CCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- 3.0 Positive GNPS-NIST14-MATCHES 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO FATBGEAMYMYZAF-KTKRTIGZSA-N FATBGEAMYMYZAF Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids
380 3 283.108 1 283.108 4114890.0 3.139733333333333 -1
382 2 283.144 1 283.144 12185900.0 6.374425 -1
386 2 284.092 1 284.092 4805240.0 5.012716666666666 -1
388 2 284.14 1 284.14 5590660.0 2.356769166666667 -1
389 3 284.295 1 284.295 29778900.0 12.288916666666664 46 CCMSLIB00003139498 389.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.925303 2804.86 0.0 17.4969 7.0 0.00497437 284.295 1.0 temp/specs_ms.mgf389 1.0 Spectral Match to Octadecanamide from NIST14 ESI QqQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 284.3 0.0 1.0 124265 3.0 Positive GNPS-NIST14-MATCHES 284.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
390 16 284.331 1 284.331 25713600.0 9.971376041666666 -1
394 7 285.123 1 285.123 14473800.0 3.9958976190476174 -1
398 2 285.17 1 285.17 3921450.0 7.058925 -1
399 4 286.071 1 286.071 13452400.0 6.003854166666667 -1
405 4 287.889 1 287.889 3085780.0 4.633754166666666 -1
406 4 288.087 1 288.087 6280790.0 5.506083333333333 -1
414 4 289.274 1 289.274 7112960.0 10.516541666666669 -1
425 2 291.22 1 291.22 1520370.0 8.124083333333333 -1
432 3 293.089 1 293.089 2055930.0 4.638244444444445 -1
437 2 293.284 1 293.284 1345430.0 12.414808333333331 17
442 2 294.243 1 294.243 4428910.0 8.187466666666667 6
443 2 294.243 1 294.243 10312000.0 8.557925000000001 -1
450 4 296.258 1 296.258 45433700.0 8.210229166666666 23
451 2 297.054 1 297.054 1747190.0 2.2844541666666665 -1
453 29 297.083 1 297.083 31006400.0 6.8458792241379305 -1
461 2 297.083 1 297.083 989009.0 5.175633333333333 -1
464 3 297.133 1 297.133 13967200.0 7.166627777777777 -1
469 25 298.347 1 298.347 103144000.0 10.307048 -1
480 3 300.217 1 300.217 12311100.0 2.457526111111111 1
481 2 300.326 1 300.326 9162770.0 9.180316666666666 -1
484 6 301.119 1 301.119 15256100.0 3.204677777777778 -1
487 8 301.329 1 301.329 27133000.0 10.141708333333334 -1
490 4 302.102 1 302.102 6907580.0 6.4371625 -1
491 2 302.196 1 302.196 3098730.0 1.9023266666666667 1
495 7 303.883 1 303.883 7218230.0 8.259695238095238 -1
501 2 306.097 1 306.097 1603900.0 4.155358333333334 -1
503 4 306.3 1 306.3 5459000.0 10.584916666666668 -1
505 3 307.108 1 307.108 5256420.0 7.384672222222222 -1
507 4 307.157 1 307.157 2888390.0 9.9896125 -1
511 2 308.294 1 308.294 1689620.0 10.577875 17
521 2 310.115 1 310.115 915669.0 1.877881666666667 -1
526 2 310.238 1 310.238 2296210.0 7.956733333333332 -1
527 3 310.31 1 310.31 27471400.0 12.474766666666667 17
528 2 311.069 1 311.069 1899910.0 3.905575 -1
540 2 312.327 1 312.327 1357220.0 13.725208333333336 -1
541 26 312.362 1 312.362 36093300.0 11.16418205128205 53
550 2 315.134 1 315.134 1150130.0 3.7012416666666654 -1
551 3 315.134 1 315.134 1899110.0 5.304294444444444 -1
557 9 316.212 1 316.212 45932500.0 2.249410925925926 1
562 2 318.097 1 318.097 2133810.0 5.944708333333333 -1
571 2 319.284 1 319.284 1427670.0 10.137666666666666 12
573 5 320.113 1 320.113 5823130.0 5.773563333333334 -1
582 2 321.242 1 321.242 1500170.0 7.609041666666667 -1
585 7 323.103 1 323.103 230336000.0 7.287533333333334 -1
588 2 324.289 1 324.289 3221210.0 9.938358333333332 23
590 3 325.241 1 325.241 4587290.0 8.056 -1
593 29 326.378 1 326.378 30126500.0 11.39892183908046 53
598 2 328.071 1 328.071 1971030.0 3.912075 33
603 4 329.211 1 329.211 9488770.0 7.268195833333333 -1
609 2 330.191 1 330.191 3882920.0 7.288608333333332 -1
618 6 333.3 1 333.3 24938700.0 10.487508333333333 12
630 2 336.123 1 336.123 7452260.0 7.306158333333334 -1
635 6 337.167 1 337.167 4114140.0 9.405463888888889 -1
636 3 337.237 1 337.237 1888160.0 5.515188888888889 -1
643 2 338.342 1 338.342 694816.0 13.6412 17 CCMSLIB00003134511 643.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.828902 1896.89 0.0 2.97652 6.0 0.00100708 338.342 1.0 temp/specs_ms.mgf643 1.0 Spectral Match to 13-Docosenamide, (Z)- from NIST14 ESI QQQ Isolated Data from Piel Data deposited by eriche M+H 338.341 337.335 1.0 112845 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N InChI=1S/C22H43NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H2,23,24)/b10-9- 3.0 Positive GNPS-NIST14-MATCHES 338.341 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H43NO UAUDZVJPLUQNMU-KTKRTIGZSA-N UAUDZVJPLUQNMU Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides Primary amides Fatty acids
646 3 339.253 1 339.253 5768550.0 9.579416666666669 -1
647 2 339.289 1 339.289 4244960.0 10.917891666666666 17 CCMSLIB00003139914 647.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.977828 1987.02 0.0 2.9682 11.0 0.00100708 339.289 1.0 temp/specs_ms.mgf647 1.0 Spectral Match to Monoelaidin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 339.29 356.293 1.0 2716532 CCCCCCCC/C=C/CCCCCCCC(=O)OCC(CO)O InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9+ 3.0 Positive GNPS-NIST14-MATCHES 339.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H40O4 RZRNAYUHWVFMIP-MDZDMXLPSA-N RZRNAYUHWVFMIP Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids
650 9 340.357 1 340.357 12353700.0 9.604433333333333 45
651 9 340.393 1 340.393 9341630.0 10.608546296296296 45
656 2 342.149 1 342.149 3977050.0 8.048766666666666 8
663 4 685.563 2 343.281 1962700.0 9.906520833333332 -1
667 2 345.053 1 345.053 3137940.0 4.183308333333333 -1
669 3 345.206 1 345.206 3316090.0 6.284400000000001 -1
671 3 346.143 1 346.143 19434200.0 8.568194444444444 40
675 2 346.223 1 346.223 1467370.0 1.959458333333333 1
679 2 347.222 1 347.222 2811170.0 6.982675 -1
681 2 347.222 1 347.222 1899330.0 5.867533333333333 -1
689 3 349.237 1 349.237 3408130.0 7.037344444444444 18
693 3 350.139 1 350.139 56632500.0 8.634733333333331 -1
696 7 350.326 1 350.326 25290600.0 10.580707142857143 12
698 5 351.255 1 351.255 3833090.0 8.271546666666667 -1
699 2 352.095 1 352.095 1626650.0 3.905575 -1
707 3 705.593 2 353.296 1687610.0 12.286433333333331 -1
709 2 354.149 1 354.149 4314990.0 7.559083333333334 -1
711 3 354.319 1 354.319 2028470.0 9.785183333333332 -1
712 4 354.372 1 354.372 4089040.0 11.612279166666667 -1
713 4 355.07 1 355.07 1296590.0 15.745 -1
720 2 356.067 1 356.067 2550290.0 3.937058333333333 33
721 6 356.127 1 356.127 21757900.0 7.0385333333333335 -1
724 5 713.421 2 357.21 2238490.0 8.94913 1
729 4 358.144 1 358.144 47834200.0 7.590541666666667 8
731 2 358.166 1 358.166 703287.0 3.344091666666667 -1
739 2 360.16 1 360.16 2618910.0 7.51505 8
740 2 360.227 1 360.227 1856990.0 2.1430141666666667 1
748 3 362.139 1 362.139 9949650.0 6.769572222222223 43
753 2 363.216 1 363.216 1405680.0 5.218391666666667 -1
762 3 365.232 1 365.232 8921750.0 7.529294444444445 -1
763 2 365.232 1 365.232 7476640.0 6.801166666666667 10
772 8 367.248 1 367.248 13171300.0 7.1456333333333335 18
774 2 368.389 1 368.389 1264930.0 13.396591666666666 -1
780 2 369.264 1 369.264 9245130.0 6.958583333333333 -1
783 3 370.144 1 370.144 6820900.0 7.160072222222222 14
786 13 371.101 1 371.101 9064910.0 14.106498717948718 7 CCMSLIB00011427902 786.0 specs_ms.mgf LEAFBOT.mgf 0.908153 12763.2 0.0 2.71377 6.0 0.00100708 371.101 1.0 temp/specs_ms.mgf786 1.0 CAMPTOTHECIN ESI Orbitrap Commercial Cech Vicky Anderson M+Na 371.1 348.111 1.0 2114454 CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O """InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3""" 1.0 Positive LEAFBOT 371.1 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H16N2O4 VSJKWCGYPAHWDS-UHFFFAOYSA-N VSJKWCGYPAHWDS Tryptophan alkaloids Pyrroloquinoline alkaloids Alkaloids
791 5 741.625 2 371.312 2305180.0 10.365996666666666 -1
799 18 374.138 1 374.138 440629000.0 6.898402777777778 8
801 5 376.154 1 376.154 88112600.0 8.659693333333333 40
802 3 376.154 1 376.154 89341700.0 9.236511111111112 -1
809 5 377.326 1 377.326 8032020.0 10.533786666666668 12
813 2 378.17 1 378.17 2445560.0 8.893616666666667 -1
823 2 380.338 1 380.338 1321830.0 10.34825 12
826 2 381.159 1 381.159 2465130.0 8.819666666666667 -1
833 3 381.299 1 381.299 9999720.0 11.097283333333332 17
835 4 382.165 1 382.165 10855900.0 7.719670833333334 -1
840 5 383.243 1 383.243 14940000.0 7.29801 10
843 2 384.159 1 384.159 11417700.0 7.828975 -1
845 3 767.643 2 384.321 1258250.0 10.348261111111112 -1
849 5 385.259 1 385.259 7715290.0 6.622536666666667 18
851 3 386.139 1 386.139 10005800.0 7.976538888888889 14
858 11 388.154 1 388.154 371502000.0 9.566712121212122 8
859 2 388.154 1 388.154 23019900.0 8.536116666666665 -1
860 2 388.155 1 388.155 3043180.0 5.670674999999999 -1
865 8 390.134 1 390.134 26966300.0 6.408735416666667 8
868 6 390.17 1 390.17 567270000.0 8.627344444444445 -1
871 2 391.297 1 391.297 1458550.0 5.267049999999999 -1
872 6 392.149 1 392.149 36813300.0 6.402186111111111 25
876 2 393.153 1 393.153 20277300.0 6.327075 25
879 6 394.165 1 394.165 93241000.0 7.135919444444444 -1
882 7 394.353 1 394.353 13657900.0 10.530714285714286 12
893 2 796.517 2 398.758 989771.0 5.563483333333333 -1
898 2 399.31 1 399.31 5004230.0 10.514125 17
899 3 399.347 1 399.347 2230380.0 13.704122222222225 -1
902 2 400.269 1 400.269 110623000.0 8.193033333333334 10
909 2 402.285 1 402.285 20003800.0 7.462025000000001 18
913 10 404.149 1 404.149 68748000.0 7.995181666666667 -1
918 25 812.489 2 406.744 101858000.0 7.124243333333334 22
920 5 814.489 2 407.744 6321120.0 10.146796666666669 22
922 2 408.368 1 408.368 830874.0 11.470083333333331 -1
924 2 409.175 1 409.175 20679900.0 7.683075 16
925 2 409.256 1 409.256 5005420.0 6.1945250000000005 -1
929 2 410.16 1 410.16 3260270.0 6.203725 -1
932 2 411.035 1 411.035 3677910.0 5.581125 -1
940 2 414.191 1 414.191 5566080.0 7.344808333333333 -1
944 6 415.209 1 415.209 13719600.0 8.000894444444445 -1
947 3 416.228 1 416.228 2795900.0 2.5901816666666666 1
948 2 416.264 1 416.264 16171500.0 8.238 -1
955 15 836.489 2 418.744 38134800.0 7.396238888888889 22
959 23 420.18 1 420.18 126139000.0 11.34845652173913 8
962 6 840.521 2 420.76 20201700.0 6.667997222222223 22
963 2 421.281 1 421.281 679385.0 3.948975 -1
965 4 422.16 1 422.16 30471300.0 7.128720833333333 8
968 2 423.191 1 423.191 41170400.0 8.966291666666667 16
973 3 424.176 1 424.176 22728200.0 6.994577777777778 25
976 3 424.212 1 424.212 3154170.0 8.404411111111111 -1
978 2 424.364 1 424.364 1877540.0 10.269425 12
980 2 425.29 1 425.29 16659700.0 7.658275 -1
985 4 428.058 1 428.058 7578330.0 6.6110125 32
988 2 428.147 1 428.147 14942600.0 7.793825 -1
993 4 429.191 1 429.191 6850270.0 6.787883333333333 -1
995 7 430.244 1 430.244 24648600.0 3.255888333333333 1
998 3 862.503 2 431.751 2418060.0 6.464644444444445 -1
1001 8 864.519 2 432.759 11810800.0 7.403285416666667 22
1004 7 866.535 2 433.767 9935080.0 7.463457142857143 22
1008 4 434.436 1 434.436 3704610.0 13.504416666666668 -1
1012 9 436.175 1 436.175 103306000.0 8.036437037037038 8
1013 2 436.175 1 436.175 5973390.0 6.961166666666667 43
1021 2 438.191 1 438.191 6073450.0 8.28435 25
1022 5 438.379 1 438.379 4414220.0 10.673416666666666 12
1025 2 440.17 1 440.17 19325900.0 8.318908333333333 -1
1026 3 440.171 1 440.171 11695300.0 6.143622222222223 8
1043 8 888.519 2 444.759 9289470.0 6.61566875 22
1046 11 445.12 1 445.12 5112890.0 14.724204545454546 7
1055 4 448.233 1 448.233 4968680.0 6.897966666666666 -1
1068 2 451.222 1 451.222 4806540.0 7.790625 13
1069 2 452.171 1 452.171 3481560.0 7.497391666666667 -1
1070 2 452.171 1 452.171 5568040.0 8.783416666666668 -1
1071 2 452.206 1 452.206 18600300.0 8.650858333333334 -1
1074 2 452.394 1 452.394 1324400.0 11.426775 -1
1083 3 454.165 1 454.165 6826330.0 6.2697666666666665 -1
1084 2 454.187 1 454.187 4140500.0 7.421908333333333 -1
1085 2 454.294 1 454.294 6540070.0 7.836991666666666 -1
1111 5 460.255 1 460.255 2199130.0 3.026413333333333 1
1138 2 468.309 1 468.309 8260480.0 8.052341666666667 4
1139 3 468.309 1 468.309 9559040.0 8.551427777777777 -1
1146 2 469.198 1 469.198 2373920.0 7.490766666666667 -1
1153 5 471.285 1 471.285 82669000.0 5.69732 -1
1158 2 472.175 1 472.175 8401210.0 8.618033333333333 8
1181 29 478.329 1 478.329 36712600.0 7.819616091954023 22
1191 6 482.324 1 482.324 138512000.0 8.786897222222223 4
1192 2 482.324 1 482.324 14837700.0 7.77565 4 CCMSLIB00003138155 1192.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.929561 1987.37 0.0 6.20069 8.0 0.00299072 482.324 1.0 temp/specs_ms.mgf1192 1.0 Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Piel Data deposited by eriche M+H 482.321 0.0 1.0 108273898 3.0 Positive GNPS-NIST14-MATCHES 482.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1193 6 482.405 1 482.405 3448010.0 11.162216666666666 -1
1206 2 487.095 1 487.095 4944980.0 7.1358 32
1213 2 489.313 1 489.313 1644270.0 12.552875 -1
1215 3 490.222 1 490.222 3046040.0 7.189033333333334 -1
1222 3 493.268 1 493.268 4075320.0 9.197222222222225 -1
1227 11 496.34 1 496.34 311003000.0 9.1842 4
1228 3 496.421 1 496.421 1259640.0 11.404538888888888 -1
1231 2 499.334 1 499.334 3182250.0 13.3067 -1
1232 2 500.207 1 500.207 3686540.0 6.674066666666667 -1
1234 7 500.483 1 500.483 7249310.0 12.63765238095238 51
1235 2 501.111 1 501.111 5076610.0 7.130658333333333 -1
1242 3 502.223 1 502.223 5244390.0 7.343433333333333 44
1249 2 504.306 1 504.306 5611640.0 8.186016666666667 -1
1252 4 506.218 1 506.218 12712700.0 7.468258333333333 -1
1254 17 506.361 1 506.361 10826900.0 8.348800980392157 22
1260 2 508.34 1 508.34 6314160.0 8.203033333333334 4
1263 2 510.213 1 510.213 3727530.0 6.515441666666667 -1
1265 10 510.356 1 510.356 296966000.0 9.489418333333331 4 CCMSLIB00003134769 1265.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.726763 9721.71 0.0 0.0 9.0 0.0 510.356 1.0 temp/specs_ms.mgf1265 1.0 Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 510.356 0.0 1.0 50930239 3.0 Positive GNPS-NIST14-MATCHES 510.356 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1270 2 512.417 1 512.417 1848800.0 10.131616666666666 -1
1271 2 513.35 1 513.35 1765140.0 13.536775 -1
1275 2 514.499 1 514.499 1090170.0 14.017241666666669 51
1278 2 515.329 1 515.329 2323180.0 12.124033333333331 -1
1288 2 517.394 1 517.394 1388310.0 14.029983333333334 -1
1291 2 518.218 1 518.218 2961310.0 6.46765 -1
1292 2 518.321 1 518.321 2501540.0 9.039758333333332 -1
1295 10 518.493 1 518.493 38959000.0 12.733393333333334 51
1298 2 519.139 1 519.139 654162.0 15.686175 -1
1300 4 520.197 1 520.197 18907200.0 6.504154166666667 13
1304 2 520.509 1 520.509 16277300.0 13.9431 -1
1305 2 521.206 1 521.206 1970150.0 3.934816666666667 -1
1307 3 522.212 1 522.212 8856260.0 7.001105555555555 -1
1312 2 522.343 1 522.343 1118820.0 4.8428 -1
1313 2 522.355 1 522.355 3346070.0 8.574575 4 CCMSLIB00003138526 1313.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.949017 2000.0 0.0 9.58129 7.0 0.00500488 522.355 1.0 temp/specs_ms.mgf1313 1.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 522.36 0.0 1.0 19420565 3.0 Positive GNPS-NIST14-MATCHES 522.36 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1319 7 524.371 1 524.371 71300000.0 9.693202380952382 4 CCMSLIB00003139075 1319.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.896324 6722.38 0.0 7.56586 8.0 0.00396729 524.371 1.0 temp/specs_ms.mgf1319 1.0 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 524.367 0.0 1.0 19420576 3.0 Positive GNPS-NIST14-MATCHES 524.367 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1322 2 526.35 1 526.35 28037400.0 9.657008333333334 -1
1323 4 526.432 1 526.432 2074860.0 10.883329166666666 -1
1327 3 528.375 1 528.375 6000680.0 13.968694444444443 -1
1330 3 529.338 1 529.338 2879540.0 6.505205555555556 -1
1337 3 532.233 1 532.233 89167900.0 7.621188888888889 44
1339 2 532.338 1 532.338 5572370.0 8.847375 36
1342 4 532.509 1 532.509 4992450.0 13.706708333333331 -1
1348 2 534.213 1 534.213 1847270.0 6.156433333333334 -1
1357 13 536.166 1 536.166 5510950.0 4.857261794871794 -1 CCMSLIB00005436264 1357.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.763425 12262.4 0.0 1.93522 6.0 0.0010376 536.166 1.0 temp/specs_ms.mgf1357 1.0 Contaminants septum vial Thermo C4000-53 and C4000-54 serie LC-ESI Orbitrap Crude Dorrestein lfnothias M+H 536.165 0.0 0.0 3.0 Positive GNPS-LIBRARY 536.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1361 4 536.228 1 536.228 23677600.0 7.464066666666667 13
1369 7 538.207 1 538.207 31626600.0 6.136142857142857 -1
1370 2 538.35 1 538.35 3508610.0 9.4551 4
1371 2 538.388 1 538.388 3934350.0 10.08205 4
1374 4 540.354 1 540.354 2633530.0 5.148791666666667 11
1376 2 540.426 1 540.426 19041600.0 8.460525 1
1381 3 544.349 1 544.349 1183690.0 5.218516666666667 11
1386 2 546.249 1 546.249 17031500.0 8.157900000000001 44
1387 2 546.354 1 546.354 3526570.0 9.289891666666666 36
1392 2 548.229 1 548.229 2094620.0 7.005883333333333 -1
1393 2 548.228 1 548.228 3820300.0 7.490783333333333 -1
1394 2 548.229 1 548.229 10033200.0 7.252750000000001 13
1407 8 552.223 1 552.223 47246600.0 6.688106250000001 13
1412 3 552.366 1 552.366 3847050.0 9.694322222222224 -1
1417 2 554.239 1 554.239 7083700.0 7.191041666666667 13
1424 2 556.442 1 556.442 1488840.0 10.075475 12
1430 6 558.364 1 558.364 43428300.0 5.0973194444444445 11
1439 2 563.551 1 563.551 29693700.0 11.398375 17 CCMSLIB00003137784 1439.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.844297 1956.06 0.0 1.73287 11.0 0.000976562 563.551 1.0 temp/specs_ms.mgf1439 1.0 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel 2M+H 563.552 0.0 1.0 301020 3.0 Positive GNPS-NIST14-MATCHES 563.552 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1440 3 564.202 1 564.202 10763400.0 9.385072222222222 -1
1448 7 566.239 1 566.239 92834600.0 7.339883333333333 13
1453 6 568.218 1 568.218 13406800.0 6.029102777777777 13
1454 2 568.457 1 568.457 10787700.0 9.194683333333334 1
1462 3 570.459 1 570.459 1344810.0 10.71877777777778 -1
1467 2 573.373 1 573.373 1827780.0 13.919275 -1
1477 2 576.374 1 576.374 2086320.0 4.235291666666667 11
1484 2 580.254 1 580.254 75248300.0 7.843866666666667 13
1487 5 582.234 1 582.234 7043930.0 6.7102900000000005 13
1506 2 584.472 1 584.472 1687210.0 11.277349999999998 12
1511 3 588.22 1 588.22 8263970.0 7.026161111111111 -1
1525 4 595.257 1 595.257 7478640.0 8.594054166666666 15
1531 2 596.249 1 596.249 6871590.0 7.082208333333333 -1
1535 2 597.28 1 597.28 3739060.0 6.568875 -1
1537 21 600.104 1 600.104 19245600.0 10.093830952380952 -1
1559 2 609.273 1 609.273 3167420.0 8.836591666666667 15
1566 2 614.484 1 614.484 1084540.0 10.587425 -1
1573 3 618.115 1 618.115 1483410.0 9.103311111111111 -1
1575 2 618.115 1 618.115 879215.0 9.000041666666666 -1
1586 2 623.288 1 623.288 1035250.0 9.325491666666666 15
1592 2 629.25 1 629.25 1228920.0 5.058891666666667 -1
1593 5 1891.49 3 631.163 4564120.0 13.470203333333334 -1
1594 2 1892.49 3 631.495 947165.0 12.249858333333334 -1
1601 2 636.281 1 636.281 2268130.0 6.072591666666666 30
1605 3 636.557 1 636.557 1493160.0 11.513361111111111 -1
1609 2 639.423 1 639.423 16254700.0 8.858374999999999 47
1616 2 644.494 1 644.494 744910.0 9.964266666666669 12
1630 4 1948.56 3 650.185 13779900.0 13.738829166666669 52
1631 2 650.297 1 650.297 4107890.0 6.525433333333334 30
1632 3 1949.55 3 650.516 6400080.0 12.608905555555555 52
1634 2 652.275 1 652.275 2371090.0 5.825308333333333 20
1640 2 655.418 1 655.418 3377270.0 8.078816666666667 47
1642 2 657.245 1 657.245 2010850.0 5.399091666666667 -1
1653 7 660.614 1 660.614 6531530.0 13.391880952380951 -1
1662 3 1993.56 3 665.185 5858690.0 13.280388888888888 -1
1668 2 666.293 1 666.293 3520770.0 6.334866666666667 20
1669 2 666.604 1 666.604 843479.0 11.954716666666666 -1
1675 3 2005.6 3 669.199 3290270.0 13.87656111111111 -1
1679 2 672.417 1 672.417 9369740.0 8.272158333333334 39
1682 2 673.416 1 673.416 4220660.0 7.129808333333333 -1
1691 3 2038.59 3 680.195 3010450.0 13.75805 -1
1702 2 682.25 1 682.25 44061300.0 5.973208333333333 13
1713 2 684.269 1 684.269 4144990.0 6.227808333333334 -1
1714 2 684.432 1 684.432 1218340.0 5.257825 11
1716 2 686.433 1 686.433 6996520.0 8.72325 39
1723 7 692.522 1 692.522 2487150.0 10.459776190476193 4
1734 3 694.286 1 694.286 6408110.0 7.103327777777778 -1
1736 2 696.265 1 696.265 4764110.0 6.344849999999999 13
1737 2 696.266 1 696.266 828267.0 5.414508333333334 -1
1742 3 698.448 1 698.448 2100720.0 5.544427777777777 11
1744 8 2093.65 3 698.549 15821600.0 13.286791666666666 38
1751 6 702.443 1 702.443 9554700.0 5.226233333333333 11
1753 29 703.575 1 703.575 73203200.0 8.583022413793103 5
1757 5 705.593 1 705.593 4694910.0 12.56235 -1
1760 2 706.54 1 706.54 849144.0 10.603066666666669 -1
1770 2 713.27 1 713.27 4022480.0 6.6742 -1
1771 5 713.416 1 713.416 3592590.0 7.840593333333333 1
1772 3 2138.68 3 713.559 3065890.0 13.647333333333334 -1
1773 2 2138.68 3 713.56 1845530.0 13.204683333333334 -1
1776 10 716.458 1 716.458 967104000.0 5.458508333333333 11 CCMSLIB00003137289 1776.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.849976 9941.94 0.0 1.36304 13.0 0.000976562 716.458 1.0 temp/specs_ms.mgf1776 1.0 Spectral Match to Erythromycin from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H-H2O 716.459 0.0 1.0 114078 3.0 Positive GNPS-NIST14-MATCHES 716.459 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1778 2 717.52 1 717.52 3330270.0 9.573816666666668 -1
1779 4 719.574 1 719.574 5320640.0 11.577358333333333 -1
1781 2 720.455 1 720.455 1539770.0 4.354491666666666 11
1782 18 720.592 1 720.592 23295100.0 10.777441666666668 5
1783 2 721.589 1 721.589 3450340.0 11.106616666666667 -1
1790 2 730.474 1 730.474 2760700.0 5.5075666666666665 11
1792 2 732.453 1 732.453 10278900.0 5.726566666666667 -1
1795 12 732.553 1 732.553 69553700.0 10.182244444444445 5 CCMSLIB00003136587 1795.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.976271 11964.7 0.0 0.0 8.0 0.0 732.553 1.0 temp/specs_ms.mgf1795 1.0 Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 732.553 0.0 1.0 95896563 3.0 Positive GNPS-NIST14-MATCHES 732.553 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1796 7 734.468 1 734.468 199096000.0 5.002328571428572 11 CCMSLIB00006117162 1796.0 specs_ms.mgf BIRMINGHAM-UHPLC-MS-POS.mgf 0.88187 6895.62 0.0 1.32962 7.0 0.000976562 734.468 1.0 temp/specs_ms.mgf1796 1.0 (-)-Erythromycin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 734.469 0.0 1.0 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 734.469 UPDATE-SINGLE-ANNOTATED-GOLD Gold C37H67NO13 ULGZDMOVFRHVEP-RWJQBGPGSA-N ULGZDMOVFRHVEP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides
1797 31 734.569 1 734.569 108116000.0 10.447755913978494 5 CCMSLIB00003136108 1797.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.963007 30840.2 0.0 1.32944 7.0 0.000976562 734.569 1.0 temp/specs_ms.mgf1797 1.0 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 734.568 0.0 1.0 20664022 3.0 Positive GNPS-NIST14-MATCHES 734.568 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1801 3 738.44 1 738.44 5184300.0 5.303611111111111 -1
1803 4 739.504 1 739.504 1882660.0 13.857695833333333 -1
1806 6 742.456 1 742.456 16898700.0 6.185113888888889 11
1807 2 742.544 1 742.544 848955.0 12.532291666666666 -1
1809 2 745.319 1 745.319 3342360.0 6.356566666666667 -1
1811 2 746.451 1 746.451 1522340.0 4.866091666666667 11
1813 7 746.568 1 746.568 8548800.0 9.70117619047619 5 CCMSLIB00003137838 1813.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.970896 6944.59 0.0 8.01186 7.0 0.00598145 746.568 1.0 temp/specs_ms.mgf1813 1.0 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 746.574 0.0 1.0 95403342 3.0 Positive GNPS-NIST14-MATCHES 746.574 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1814 18 746.607 1 746.607 18402700.0 10.975703703703704 5 CCMSLIB00003134771 1814.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.963442 17901.9 0.0 25.4249 6.0 0.0189819 746.607 1.0 temp/specs_ms.mgf1814 1.0 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 746.588 745.599 1.0 95403342 CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C42H84NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,41H,6-19,21,23-40H2,1-5H3/b22-20-/t41-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 746.588 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIEDNCDNGMIKST-IYEJTHTFSA-N SIEDNCDNGMIKST Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines
1815 2 2239.74 3 747.248 1390070.0 13.340825 -1
1817 4 2240.76 3 747.585 3061230.0 13.513575 -1
1819 2 748.448 1 748.448 25662300.0 4.538625 11
1820 3 748.485 1 748.485 5281160.0 5.132650000000001 11 CCMSLIB00000207364 1820.0 specs_ms.mgf MASSBANK.mgf 0.907132 2982.25 0.0 1.30472 6.0 0.000976562 748.485 1.0 temp/specs_ms.mgf1820 1.0 Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl- ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 748.484 0.0 1.0 81103-11-9 CC[C@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)C(O)C(C)O2)[C@H](C)[C@@H](OC3OC(C)CC(C3O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC 1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20?,21+,22+,23-,24?,25?,26-,27?,29?,30+,31-,32?,33-,35?,36?,37-,38-/m1/s1 3.0 Positive MASSBANK 748.484 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C38H69NO13 AGOYDEPGAOXOCK-AVDMLEEESA-N AGOYDEPGAOXOCK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Macrolides Erythromycins Polyketides
1821 2 748.58 1 748.58 2719740.0 10.635308333333334 -1
1830 2 756.553 1 756.553 1531620.0 12.53465 24 CCMSLIB00003135408 1830.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.709311 1967.28 0.0 0.0 7.0 0.0 756.553 1.0 temp/specs_ms.mgf1830 1.0 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Chris Turck Data deposited by fevargas M+Na 756.553 0.0 1.0 63898 3.0 Positive GNPS-NIST14-MATCHES 756.553 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1831 55 758.57 1 758.57 3877040000.0 9.268809090909093 5 CCMSLIB00003140150 1831.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.971015 54983.6 0.0 3.9426 6.0 0.00299072 758.57 1.0 temp/specs_ms.mgf1831 1.0 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 758.567 0.0 1.0 130614061 3.0 Positive GNPS-NIST14-MATCHES 758.567 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1833 3 760.465 1 760.465 190893000.0 5.236483333333333 11
1835 2 762.595 1 762.595 35663600.0 10.923658333333332 19 CCMSLIB00010084506 1835.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.889384 1998.16 0.0 7.92352 7.0 0.00604248 762.595 1.0 temp/specs_ms.mgf1835 1.0 PC(16:0/18:0); [M+H]+ C42H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 762.601 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 762.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold
1836 2 763.598 1 763.598 8924840.0 12.4003 19
1839 28 768.549 1 768.549 51940500.0 9.591193452380953 4 CCMSLIB00010088655 1839.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.747798 26119.1 0.0 6.51208 9.0 0.00500488 768.549 1.0 temp/specs_ms.mgf1839 1.0 PE(18:0/20:4); [M+H]+ C43H79N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 768.554 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 768.554 UPDATE-SINGLE-ANNOTATED-GOLD Gold
1840 5 1538.1 2 769.55 6025980.0 12.645043333333334 35
1844 43 772.583 1 772.583 102837000.0 10.115231395348838 5 CCMSLIB00003134571 1844.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.967694 42902.5 0.0 3.87105 7.0 0.00299072 772.583 1.0 temp/specs_ms.mgf1844 1.0 Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 772.586 771.614 1.0 799268636 CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h21,23,36,39,43H,6-20,22,24-35,37-38,40-42H2,1-5H3/b23-21-,39-36-/t43-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 772.586 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze DSWOVBIRJNAJAF-NVJOKYTBSA-N DSWOVBIRJNAJAF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines
1852 2 777.281 1 777.281 2905410.0 10.4425 -1
1856 15 780.552 1 780.552 184412000.0 12.52808 24
1858 2 780.552 1 780.552 3737350.0 13.697483333333334 24
1861 33 782.57 1 782.57 619233000.0 7.392126262626263 5 CCMSLIB00003138952 1861.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.948579 32982.2 0.0 2.57378 9.0 0.00201416 782.57 1.0 temp/specs_ms.mgf1861 1.0 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+Na 782.568 759.578 1.0 26853316 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 782.568 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze WTJKGGKOPKCXLL-VYOBOKEXSA-N WTJKGGKOPKCXLL Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines
1863 54 786.6 1 786.6 2061520000.0 9.330505864197532 5 CCMSLIB00003135444 1863.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.972342 53975.5 0.0 3.8021 6.0 0.00299072 786.6 1.0 temp/specs_ms.mgf1863 1.0 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 786.597 785.594 1.0 27098244 CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,42H,6-14,16,18-20,22,24-41H2,1-5H3/b17-15-,23-21-/t42-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 786.597 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze FORFDCPQKJHEBF-VPUSDGANSA-N FORFDCPQKJHEBF Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines
1865 3 789.616 1 789.616 70661000.0 11.843022222222222 19
1869 12 792.553 1 792.553 9971670.0 7.146593055555556 4
1871 2 794.602 1 794.602 1294350.0 11.595225 -1
1874 2 796.52 1 796.52 2900540.0 12.910991666666668 -1
1875 24 796.586 1 796.586 52237300.0 11.192198611111111 5 CCMSLIB00010064819 1875.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.878044 23930.0 0.0 0.0 6.0 0.0 796.586 1.0 temp/specs_ms.mgf1875 1.0 PC(17:0/20:4); [M+H]+ C45H83N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 796.586 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 796.586 UPDATE-SINGLE-ANNOTATED-GOLD Gold
1878 43 800.615 1 800.615 116097000.0 10.342756201550388 5 CCMSLIB00010090977 1878.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.879997 42940.9 0.0 2.51576 6.0 0.00201416 800.615 1.0 temp/specs_ms.mgf1878 1.0 PC(18:2/19:0); [M+H]+ C45H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 800.617 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 800.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold
1885 7 808.585 1 808.585 13519000.0 5.991038095238095 -1
1887 43 810.6 1 810.6 1232600000.0 10.219394186046513 5 CCMSLIB00003138207 1887.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.959301 42883.3 0.0 0.0 10.0 0.0 810.6 1.0 temp/specs_ms.mgf1887 1.0 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 ESI HCD Isolated Data from Kevin Bush Data deposited by fevargas M+H 810.6 0.0 1.0 35418598 3.0 Positive GNPS-NIST14-MATCHES 810.6 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
1888 11 812.615 1 812.615 42766100.0 6.386169696969697 5 CCMSLIB00010085793 1888.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.898718 10947.9 0.0 2.47861 6.0 0.00201416 812.615 1.0 temp/specs_ms.mgf1888 1.0 PC(18:0/20:3); [M+H]+ C46H87N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 812.617 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 812.617 UPDATE-SINGLE-ANNOTATED-GOLD Gold
1890 2 815.633 1 815.633 3086400.0 13.121391666666668 19
1897 13 820.583 1 820.583 25971500.0 10.315010256410256 5
1898 13 1640.32 2 820.66 57524700.0 12.973870512820511 31
1899 3 1641.31 2 821.157 8037100.0 11.863033333333334 35
1904 20 824.623 1 824.623 23121100.0 11.226635833333331 5
1907 3 828.349 1 828.349 69502700.0 7.801155555555556 13
1909 8 2494.71 3 832.236 24482300.0 13.33019375 3
1911 3 833.537 1 833.537 3480500.0 4.980677777777777 -1
1912 47 834.601 1 834.601 631428000.0 9.151875177304964 5 CCMSLIB00010094563 1912.0 specs_ms.mgf PNNL-LIPIDS-POSITIVE.mgf 0.884351 46888.8 0.0 0.0 7.0 0.0 834.601 1.0 temp/specs_ms.mgf1912 1.0 PC(18:0/22:6); [M+H]+ C48H85N1O8P1 LC-ESI HCD; Velos Commercial Thomas Metz Thomas Metz M+H 834.601 0.0 1.0 1.0 Positive PNNL-LIPIDS-POSITIVE 834.601 UPDATE-SINGLE-ANNOTATED-GOLD Gold
1915 30 838.631 1 838.631 73180200.0 10.662172777777778 5
1919 3 1681.33 2 841.164 3666280.0 12.829922222222224 31
1920 9 1682.33 2 841.667 10933400.0 13.114818518518518 31
1924 4 842.668 1 842.668 2627680.0 11.654458333333332 -1
1926 3 848.619 1 848.619 1365530.0 10.466033333333334 -1
1927 11 1698.36 2 849.68 31834700.0 12.917974242424242 31
1928 3 1699.36 2 850.179 3183310.0 11.598394444444445 -1
1933 3 856.38 1 856.38 341021000.0 9.167811111111112 -1
1934 20 856.581 1 856.581 20129300.0 11.125676666666669 24
1948 20 862.631 1 862.631 28075400.0 10.528169166666666 5
1949 2 863.315 1 863.315 3936680.0 8.111766666666666 -1
1961 2 1742.39 2 871.693 3170400.0 12.702583333333331 -1
1964 2 1742.39 2 871.693 3708770.0 13.390416666666669 -1
1976 3 888.371 1 888.371 14773600.0 8.310516666666667 -1
1978 2 1786.41 2 893.704 4862640.0 11.677591666666665 -1
1981 11 1786.41 2 893.706 73544300.0 13.18304393939394 38
1986 2 903.489 1 903.489 673131.0 8.889725 -1
1992 2 1830.44 2 915.719 4246410.0 13.064958333333331 -1
2018 2 1888.48 2 944.741 1580390.0 13.351516666666669 -1
2026 2 958.413 1 958.413 6663610.0 7.81335 13
2033 4 1930.53 2 965.764 17683200.0 13.575841666666664 -1
2049 2 991.673 1 991.673 4064750.0 8.616216666666666 4
2051 2 1988.57 2 994.783 1265410.0 12.856033333333333 -1
2068 2 2076.63 2 1038.81 2211760.0 13.817833333333333 -1
2072 7 1054.3 1 1054.3 26724400.0 12.33902619047619 3
2073 10 1055.3 1 1055.3 81394100.0 12.926605 3
2074 2 1056.3 1 1056.3 2612350.0 11.62355 3
2075 4 2119.58 2 1060.29 4790570.0 13.414066666666669 -1
2079 3 1070.85 1 1070.85 1766160.0 11.747955555555556 -1
2107 2 1239.89 1 1239.89 2984280.0 8.723158333333334 -1
2108 2 1253.9 1 1253.9 2495410.0 8.644758333333332 4
2109 3 1267.92 1 1267.92 5162630.0 9.071422222222225 4
2112 3 1281.93 1 1281.93 5202040.0 9.202016666666664 4
2113 2 1291.92 1 1291.92 2204240.0 9.182316666666669 4
2120 2 1431.91 1 1431.91 5705660.0 5.484775 -1
2130 8 1492.13 1 1492.13 9100380.0 11.311558333333334 2
2132 24 1516.13 1 1516.13 137264000.0 10.831427083333333 2
2133 3 1517.14 1 1517.14 43273900.0 11.405755555555556 2
2136 4 1530.16 1 1530.16 3753830.0 10.8072625 2
2139 2 1540.13 1 1540.13 3391640.0 8.769291666666668 -1
2140 5 1542.14 1 1542.14 18381600.0 8.91874 2
2141 27 1544.16 1 1544.16 243788000.0 11.066324074074076 2
2142 2 3107.28 2 1554.14 2175640.0 11.919925 -1
2143 6 1554.16 1 1554.16 6834080.0 10.873138888888889 2
2144 11 1558.18 1 1558.18 14413300.0 10.884784848484848 2
2145 22 1568.16 1 1568.16 139558000.0 10.613124242424242 2
2146 14 1570.18 1 1570.18 119072000.0 11.82900476190476 2
2147 2 1578.16 1 1578.16 2123210.0 10.964325 -1
2148 2 1579.16 1 1579.16 2729510.0 10.893791666666669 35
2149 2 1580.17 1 1580.17 2331690.0 10.852666666666668 35
2150 4 1582.18 1 1582.18 4628780.0 10.511304166666667 2
2152 11 1592.16 1 1592.16 34438900.0 9.983245454545454 2
2153 17 1594.18 1 1594.18 68233800.0 10.85468725490196 2
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2158 7 1644.19 1 1644.19 10284200.0 10.235385714285714 2
2159 2 1645.2 1 1645.2 3563180.0 11.032408333333333 -1
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303.201996 31.556999
316.59201 4.984
END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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54.382999 5.434
91.055 375.897003
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END IONS
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CHARGE=2
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60.081001 25.871
86.097 202.412003
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184.072998 1243.05896
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217.485992 171.447006
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262.252991 320.526001
264.268005 238.921997
END IONS
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PEPMASS=385.259
CHARGE=1
COLLISION_ENERGY=0.0
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71.085999 850.349976
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219.554993 58.244999
221.001999 170.531998
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251.164001 303.828003
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298.970001 18.253
331.223999 16.132
END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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58.181999 6.916
60.758999 25.124001
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268.059998 219.945999
312.127991 147.789001
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330.148987 144.636002
END IONS
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BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
51.182999 29.035999
57.995998 17.224001
59.061001 51.764999
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326.117004 213.151993
327.125 2535.341064
342.14801 38.699001
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360.157013 31.507999
END IONS
BEGIN IONS
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PEPMASS=388.15399
CHARGE=1
COLLISION_ENERGY=0.0
55.505001 17.945
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345.136993 56.056
END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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91.055 591.098999
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91.055 855.762024
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END IONS
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END IONS
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359.143005 632.471985
END IONS
BEGIN IONS
SCANS=925
PEPMASS=409.25601
CHARGE=1
COLLISION_ENERGY=0.0
63.793999 23.141001
64.917 30.49
76.805 37.431
85.561996 29.823999
86.097 149.962006
102.310997 49.437
144.304001 30.827
161.100998 19.523001
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184.052002 78.538002
218.636002 107.003998
237.145996 33.256001
249.182999 42.592999
271.779999 35.606998
293.171997 735.888
303.20401 182.830994
311.182007 220.410004
336.807007 57.778
END IONS
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SCANS=926
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=927
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=928
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=929
PEPMASS=410.16
CHARGE=1
COLLISION_ENERGY=0.0
52.417 34.387001
64.347 23.436001
91.055 162.363998
105.07 24.358999
107.051003 13.508
133.065002 196.317001
186.091995 114.807999
214.085999 170.697006
217.889008 174.509995
230.080994 80.083
246.076004 76.810997
260.09201 310.951996
274.071991 66.649002
278.10199 340.02301
344.127991 22.610001
346.144012 20.122
END IONS
BEGIN IONS
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PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
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BEGIN IONS
SCANS=931
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=932
PEPMASS=411.035
CHARGE=1
COLLISION_ENERGY=0.0
51.360001 17.976
57.279999 9.999
68.998001 37.115002
70.732002 12.894
76.650002 10.019
86.097 68.553001
116.709 13.441
137.024002 183.022003
169.548004 14.69
181.011993 20.622
217.095001 75.474998
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219.029007 115.704002
295.02301 100.893997
309.040009 71.128998
323.018005 109.533997
337.035004 176.289001
341.028992 87.030998
355.044006 58.931999
365.028992 520.827026
END IONS
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PEPMASS=0.0
CHARGE=0
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PEPMASS=0.0
CHARGE=0
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PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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PEPMASS=0.0
CHARGE=0
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END IONS
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=940
PEPMASS=414.19101
CHARGE=1
COLLISION_ENERGY=0.0
63.984001 12.093
71.028 2.435
86.097 4.591
91.055 195.686005
123.116997 11.004
124.805 8.613
147.080994 8.093
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150.737 7.602
216.065994 256.881012
217.074005 52.855
218.138 54.432999
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259.084015 444.972992
267.122986 40.026001
316.096985 22.231001
317.102997 15.073
332.127014 370.397003
350.139008 303.279999
END IONS
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PEPMASS=0.0
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CHARGE=0
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PEPMASS=0.0
CHARGE=0
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END IONS
BEGIN IONS
SCANS=944
PEPMASS=415.20901
CHARGE=1
COLLISION_ENERGY=0.0
53.528 9.733
57.070999 14.781
59.973999 15.175
86.097 86.161003
91.055 113.554001
104.107002 99.183998
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214.087006 16.141001
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303.115997 56.667999
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341.128998 61.576
359.139008 80.492996
373.153015 5.421
END IONS
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PEPMASS=0.0
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SCANS=946
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=947
PEPMASS=416.228
CHARGE=1
COLLISION_ENERGY=0.0
52.494999 30.176001
81.07 180.671997
84.081001 83.763
87.767998 23.966
102.092003 83.102997
123.116997 432.497986
145.050003 32.995998
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202.106995 413.13501
216.123001 1001.237
221.470993 174.923004
242.139999 36.548
268.415009 10.016
295.117004 28.733999
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328.747009 11.055
END IONS
BEGIN IONS
SCANS=948
PEPMASS=416.26401
CHARGE=1
COLLISION_ENERGY=0.0
55.055 6.634
57.036999 68.357002
58.716999 10.162
69.070999 108.726997
85.028999 54.743
119.085999 228.595993
120.088997 140.436996
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167.143005 893.708008
187.097 74.957001
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250.257004 1.51
256.096985 26.820999
END IONS
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CHARGE=0
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END IONS
BEGIN IONS
SCANS=955
PEPMASS=418.74799
CHARGE=2
COLLISION_ENERGY=0.0
58.877998 26.218
71.07 589.179993
72.938004 41.453999
86.097 3873.314941
91.038002 238.414993
95.085999 93.198997
125.0 1029.614014
163.016006 1225.121948
181.024002 222.802002
184.074005 445.846008
217.195007 52.342999
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387.141998 30.327999
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474.854004 2.803
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526.327026 70.763
563.481018 2.898
564.52301 2.633
576.434998 2.714
642.684021 2.381
722.690979 4.054
776.189026 2.883
END IONS
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PEPMASS=0.0
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END IONS
BEGIN IONS
SCANS=959
PEPMASS=420.17999
CHARGE=1
COLLISION_ENERGY=0.0
51.261002 70.871002
53.738998 50.506001
57.111 45.122002
63.589001 29.903
86.097 172.804001
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327.125 3219.101074
342.14801 92.130997
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370.144012 8375.753906
END IONS
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END IONS
BEGIN IONS
SCANS=962
PEPMASS=420.76401
CHARGE=2
COLLISION_ENERGY=0.0
67.055 19.32
71.077003 238.024002
81.070999 22.889999
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95.085999 23.722
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END IONS
BEGIN IONS
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PEPMASS=421.28101
CHARGE=1
COLLISION_ENERGY=0.0
50.263 101.543999
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END IONS
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PEPMASS=422.16
CHARGE=1
COLLISION_ENERGY=0.0
57.034 18.982
86.097 166.695999
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105.07 71.529999
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386.138 110.862
END IONS
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END IONS
BEGIN IONS
SCANS=968
PEPMASS=423.19101
CHARGE=1
COLLISION_ENERGY=0.0
57.034 13.774
86.097 32.383999
91.055 94.211998
92.057999 51.459999
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END IONS
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END IONS
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SCANS=973
PEPMASS=424.17599
CHARGE=1
COLLISION_ENERGY=0.0
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72.838997 8.401
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END IONS
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END IONS
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PEPMASS=424.21201
CHARGE=1
COLLISION_ENERGY=0.0
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CHARGE=1
COLLISION_ENERGY=0.0
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CHARGE=1
COLLISION_ENERGY=0.0
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344.020996 287.584991
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363.536011 24.702999
END IONS
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END IONS
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SCANS=1231
PEPMASS=499.33401
CHARGE=1
COLLISION_ENERGY=0.0
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55.825001 54.818001
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331.145996 762.375977
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PEPMASS=500.207
CHARGE=1
COLLISION_ENERGY=0.0
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382.156006 431.695007
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PEPMASS=0.0
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PEPMASS=500.483
CHARGE=1
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69.070999 725.461975
71.085999 290.56601
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CHARGE=1
COLLISION_ENERGY=0.0
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PEPMASS=502.22299
CHARGE=1
COLLISION_ENERGY=0.0
71.050003 45.491001
72.081001 26.532
85.028999 155.774994
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338.154999 12.33
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368.164001 11.183
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SCANS=1249
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CHARGE=1
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64.653999 26.934999
72.081001 811.333984
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399.733002 4.774
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CHARGE=1
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57.070999 61.849998
71.068001 186.225998
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CHARGE=1
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57.070999 640.895996
71.077003 1192.928955
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86.097 8023.021973
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163.014999 2448.799072
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340.278992 2.274
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PEPMASS=508.34
CHARGE=1
COLLISION_ENERGY=0.0
60.082001 73.999001
63.437 5.657
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83.085999 14.967
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CHARGE=1
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CHARGE=1
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72.081001 3321.501953
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286.200012 5.292
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358.317993 5.439
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PEPMASS=522.35498
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225.074005 4.988
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361.556 10.15
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SCANS=1319
PEPMASS=524.37097
CHARGE=1
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60.082001 168.395004
72.082001 614.721985
86.097 570.997986
104.107002 1774.58606
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125.0 219.151001
184.072998 2760.781982
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303.208008 58.460999
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413.109009 4.64
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CHARGE=1
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355.644989 11.034
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74.07 48.117001
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316.002014 23.983999
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57.111 27.833
105.096001 87.184998
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157.100998 322.260986
171.117004 229.692993
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233.380005 28.837
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498.524994 7.951
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CHARGE=1
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67.946999 20.716999
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386.174988 921.236023
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400.183014 8.092
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PEPMASS=532.33801
CHARGE=1
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SCANS=1407
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SCANS=1430
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SCANS=1439
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SCANS=1448
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SCANS=1453
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SCANS=1454
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SCANS=1462
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SCANS=1477
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COLLISION_ENERGY=0.0
END IONS
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SCANS=1622
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1623
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1624
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1625
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1626
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1627
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1628
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1629
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1630
PEPMASS=650.19
CHARGE=3
COLLISION_ENERGY=0.0
153.908997 38.419998
165.112 28.268
173.591995 37.546001
175.132996 530.169006
221.449997 674.651001
233.175003 464.778992
264.269012 1128.036987
265.272003 213.563995
283.263 97.245003
303.205994 87.359001
311.329987 42.874001
369.372009 277.289001
506.61499 29.426001
519.458008 24.499001
534.301025 27.740999
698.059998 24.245001
887.445984 27.122999
924.947021 30.202999
993.346008 35.425999
1041.136963 34.673
END IONS
BEGIN IONS
SCANS=1631
PEPMASS=650.297
CHARGE=1
COLLISION_ENERGY=0.0
54.985001 39.577
59.049999 29.936001
66.490997 26.76
71.050003 130.201996
85.028999 396.640991
99.043999 82.414001
131.085999 91.961998
184.072998 124.124001
192.552994 24.544001
217.005005 231.199005
219.238998 26.889999
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253.108002 28.813
282.112 21.975
303.210999 50.005001
309.13501 13.939
343.154999 20.795
344.161987 206.518005
356.165009 22.964001
368.162994 31.281
394.175995 10.592
400.190002 16.716
END IONS
BEGIN IONS
SCANS=1632
PEPMASS=650.521
CHARGE=3
COLLISION_ENERGY=0.0
154.639008 105.976997
165.774994 32.058998
175.132996 236.046005
176.617004 57.476002
206.753998 61.369999
221.462997 330.902008
233.173996 169.852005
264.269012 967.348999
282.278992 119.821999
283.26001 32.543999
303.209015 320.300995
327.42099 57.304001
368.824005 56.316002
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379.744995 32.969002
414.86499 32.875
528.955994 34.112
632.625977 130.707001
724.958008 44.513
753.125977 31.091999
END IONS
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SCANS=1633
PEPMASS=0.0
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SCANS=1634
PEPMASS=652.27502
CHARGE=1
COLLISION_ENERGY=0.0
57.034 24.957001
71.050003 278.072998
78.924004 30.040001
85.028999 417.203003
91.055 32.027
100.819 31.07
129.054993 78.93
131.085999 14.58
191.539001 15.468
213.076996 55.230999
220.281998 45.484001
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269.104004 263.490997
293.105011 12.758
342.14801 45.737999
360.158997 222.817001
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384.158997 28.540001
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438.539001 40.358002
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SCANS=1635
PEPMASS=0.0
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SCANS=1636
PEPMASS=0.0
CHARGE=0
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SCANS=1637
PEPMASS=0.0
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END IONS
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SCANS=1638
PEPMASS=0.0
CHARGE=0
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END IONS
BEGIN IONS
SCANS=1639
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1640
PEPMASS=655.41803
CHARGE=1
COLLISION_ENERGY=0.0
50.653 8.948
58.066002 10.019
70.066002 12.998
72.081001 11.447
86.097 522.148987
141.102005 26.127001
146.059998 18.459
154.158997 64.533997
175.087006 188.983994
199.181 166.699997
203.082001 65.384003
217.332001 55.851002
227.175003 179.520004
288.17099 73.125999
298.153992 32.651001
303.204987 89.829002
316.165009 188.789993
340.259003 47.363998
384.22699 10.898
411.239014 16.138
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SCANS=1641
PEPMASS=0.0
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END IONS
BEGIN IONS
SCANS=1642
PEPMASS=657.245
CHARGE=1
COLLISION_ENERGY=0.0
82.848 61.494999
89.917 17.396999
123.805 18.917999
124.915001 44.701
131.085999 18.437
134.186005 41.071999
217.207993 144.039993
221.574005 186.145004
278.082001 34.856998
280.096985 28.384001
303.196991 99.316002
307.118988 198.979004
325.05899 48.118999
370.181 123.195
372.160004 305.278992
396.160004 173.582001
397.165985 67.250999
398.174011 227.927002
END IONS
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SCANS=1643
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SCANS=1644
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END IONS
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SCANS=1645
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SCANS=1646
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END IONS
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SCANS=1647
PEPMASS=0.0
CHARGE=0
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END IONS
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SCANS=1648
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1649
PEPMASS=0.0
CHARGE=0
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SCANS=1650
PEPMASS=0.0
CHARGE=0
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SCANS=1651
PEPMASS=0.0
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SCANS=1652
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1653
PEPMASS=660.61401
CHARGE=1
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51.682999 19.058001
53.334999 24.365999
57.07 182.720993
59.049999 577.463013
71.085999 134.843994
85.111 105.929001
117.091003 42.541
153.003998 499.277008
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161.332001 12.081
171.014008 3111.832031
218.013 38.743
219.485992 10.538
221.460007 211.996002
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274.492004 11.617
299.285004 7.173
303.199005 329.376007
306.130005 12.955
322.428009 12.895
386.86499 8.187
391.304993 582.359009
452.61499 9.695
510.730011 12.04
513.603027 6.493
605.210999 10.708
639.671997 10.168
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SCANS=1654
PEPMASS=0.0
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SCANS=1655
PEPMASS=0.0
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SCANS=1656
PEPMASS=0.0
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SCANS=1657
PEPMASS=0.0
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SCANS=1658
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CHARGE=0
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SCANS=1659
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SCANS=1660
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SCANS=1661
PEPMASS=0.0
CHARGE=0
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END IONS
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SCANS=1662
PEPMASS=665.19
CHARGE=3
COLLISION_ENERGY=0.0
149.723007 98.117996
168.692993 38.082001
175.132004 61.639
182.541 57.487
208.498001 53.633999
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233.175995 60.776001
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553.335022 220.126007
609.398987 139.341003
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1332.993042 28.475
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SCANS=1664
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SCANS=1665
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SCANS=1666
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SCANS=1667
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SCANS=1668
PEPMASS=666.29303
CHARGE=1
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426.169006 29.853001
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SCANS=1669
PEPMASS=666.604
CHARGE=1
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117.454002 30.207001
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SCANS=1675
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END IONS
BEGIN IONS
SCANS=1679
PEPMASS=672.41699
CHARGE=1
COLLISION_ENERGY=0.0
57.070999 58.748001
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SCANS=1682
PEPMASS=673.41602
CHARGE=1
COLLISION_ENERGY=0.0
55.055 34.118999
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SCANS=1691
PEPMASS=680.20001
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84.081001 52.331001
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CHARGE=1
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57.070999 295.027008
71.085999 225.729996
72.081001 567.942017
81.07 233.947006
86.097 420.730011
95.085999 279.502991
170.057999 198.341995
184.072998 3095.052002
216.845993 98.777
218.238007 56.366001
221.479996 526.85199
290.557007 12.627
292.907013 11.903
303.200012 59.987
338.178986 14.951
343.660004 12.641
365.739014 14.302
414.764008 12.09
425.502991 15.192
467.242004 9.327
484.312012 10.254
506.826996 16.365999
512.776001 11.228
523.471008 331.679993
554.612976 10.059
575.982971 13.313
END IONS
BEGIN IONS
SCANS=1724
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1725
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1726
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1727
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1728
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1729
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1730
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1731
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1732
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1733
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1734
PEPMASS=694.28601
CHARGE=1
COLLISION_ENERGY=0.0
71.050003 105.202003
83.050003 182.024994
85.031998 531.234985
91.055 284.294006
99.044998 87.980003
111.043999 184.410995
172.401993 23.634001
184.072998 161.546005
185.431 24.392
217.274994 68.768997
221.505005 63.227001
251.093994 36.620998
256.059998 209.425003
279.088989 48.909
303.200012 199.809998
342.147003 38.841999
356.127991 511.346985
357.845001 25.195999
362.134003 23.142
END IONS
BEGIN IONS
SCANS=1735
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1736
PEPMASS=696.26501
CHARGE=1
COLLISION_ENERGY=0.0
51.777 17.511
83.050003 57.416
85.037003 161.903
91.055 152.067993
99.043999 67.402
125.059998 27.330999
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200.070007 37.133999
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217.020996 115.244003
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283.084991 10.324
303.213013 31.642
328.132996 58.231998
346.145996 6.947
356.127991 303.144012
374.139008 599.646973
404.152008 7.854
428.156006 9.479
432.417999 18.188999
534.234985 37.462002
END IONS
BEGIN IONS
SCANS=1737
PEPMASS=696.26599
CHARGE=1
COLLISION_ENERGY=0.0
65.496002 41.950001
68.344002 37.917999
73.603996 49.395
86.033997 39.051998
101.029999 43.362999
136.593994 48.192001
155.906006 42.240002
156.253006 24.691999
158.552002 39.466
175.119995 37.772999
218.410004 145.544006
221.485001 148.671997
238.085999 24.650999
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246.951004 35.587002
303.210999 105.653999
356.165009 28.528999
384.15799 347.050995
386.138 207.921005
412.153992 294.346008
532.195007 68.268997
END IONS
BEGIN IONS
SCANS=1738
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1739
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1740
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1741
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1742
PEPMASS=698.448
CHARGE=1
COLLISION_ENERGY=0.0
55.055 17.174
61.191002 19.615
72.081001 147.671005
83.050003 711.448975
98.097 182.376007
116.084999 460.333008
123.081001 38.587002
158.117996 1128.531006
217.044006 67.348999
219.419006 92.891998
219.798996 8.906
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256.281006 8.983
291.498993 10.718
303.200012 17.068001
338.299988 8.708
386.335999 8.466
390.131012 10.464
END IONS
BEGIN IONS
SCANS=1743
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1744
PEPMASS=698.55402
CHARGE=3
COLLISION_ENERGY=0.0
144.492996 52.311001
150.526001 135.145996
153.516006 48.358002
175.132996 2274.331055
215.533997 30.879
217.326996 146.332993
221.460999 112.008003
233.175003 1723.577026
283.299988 31.299999
303.204987 1728.78894
311.303986 292.406006
341.339996 654.604004
344.208008 29.531
371.161987 30.23
383.876007 32.692001
471.059998 32.987999
480.277008 37.784
495.371002 28.400999
504.524994 29.627001
562.508972 35.084
577.732971 19.768
610.051025 23.972
800.155029 25.715
938.377014 36.473999
1064.178955 39.328999
1079.911987 26.944
END IONS
BEGIN IONS
SCANS=1745
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1746
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1747
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1748
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1749
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1750
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1751
PEPMASS=702.44299
CHARGE=1
COLLISION_ENERGY=0.0
72.081001 209.134995
83.050003 726.270996
84.081001 148.179993
98.097 272.039001
102.073997 374.386993
116.086998 613.057983
144.102005 1043.708008
158.117996 2059.445068
215.804001 14.767
219.102005 27.747
220.960999 94.768997
221.488998 32.060001
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273.024994 9.349
352.998993 6.076
388.197998 21.295
428.834991 11.522
442.859985 13.564
445.60199 1.991
END IONS
BEGIN IONS
SCANS=1752
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1753
PEPMASS=703.57501
CHARGE=1
COLLISION_ENERGY=0.0
59.049999 92.835999
60.080002 754.754028
71.073997 112.726997
86.097 3241.065918
104.107002 276.049988
125.0 1531.305054
158.117004 0.477
184.072998 22250.447266
217.300003 8.832
218.389999 36.210999
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221.483994 310.816986
264.325012 20.104
284.330994 3.269
286.10199 0.216
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399.570007 0.172
408.941986 0.221
478.787994 0.113
505.34201 0.024
508.345001 0.211
517.356018 0.066
537.148987 0.051
548.56897 0.213
END IONS
BEGIN IONS
SCANS=1754
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1755
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1756
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1757
PEPMASS=705.59302
CHARGE=1
COLLISION_ENERGY=0.0
53.479 79.757004
57.070999 236.494995
59.049999 105.757004
93.07 231.858994
95.085999 568.098022
105.07 542.348999
133.065002 315.644012
151.074997 541.619995
184.072998 806.559998
207.242996 27.162001
217.580002 381.380005
221.457993 48.916
231.371994 20.756001
242.067001 28.047001
288.316986 8.954
303.20401 256.071991
344.23999 10.738
412.393005 53.757
426.408997 20.215
436.394012 15.063
438.332001 57.530998
520.489014 17.77
524.75 15.577
527.078979 18.232
538.497009 92.814003
END IONS
BEGIN IONS
SCANS=1758
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=1759
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1760
PEPMASS=706.53998
CHARGE=1
COLLISION_ENERGY=0.0
58.527 20.403999
60.081001 17.158001
68.292 16.514999
86.097 173.938004
89.767998 15.074
125.0 88.696999
153.548996 14.342
173.429993 16.344999
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216.240997 14.618
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285.868988 17.955
342.391998 23.051001
END IONS
BEGIN IONS
SCANS=1761
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1762
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=1763
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=1764
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1765
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1768
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=1769
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1770
PEPMASS=713.27002
CHARGE=1
COLLISION_ENERGY=0.0
71.050003 11.235
83.050003 11.509
84.081001 86.995003
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123.116997 64.206001
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159.065002 70.614998
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314.105011 27.804001
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411.135986 25.434
427.128998 13.513
487.171997 12.284
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501.178009 34.659
502.188995 205.792999
533.20697 394.696991
END IONS
BEGIN IONS
SCANS=1771
PEPMASS=713.41602
CHARGE=1
COLLISION_ENERGY=0.0
50.528 48.419998
81.07 192.578995
84.081001 446.789001
102.091003 52.195999
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216.123001 1512.71106
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388.154999 46.366001
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475.243011 18.667999
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499.303009 9.966
520.672974 22.396999
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END IONS
BEGIN IONS
SCANS=1772
PEPMASS=713.56403
CHARGE=3
COLLISION_ENERGY=0.0
156.666 113.598
162.841003 97.43
175.132996 455.894012
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274.140991 50.908001
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624.052979 111.764
956.578003 58.409
1123.136963 52.584
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1177.233032 59.452
END IONS
BEGIN IONS
SCANS=1773
PEPMASS=713.565
CHARGE=3
COLLISION_ENERGY=0.0
165.112 108.341003
166.311996 83.07
175.132996 309.730988
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221.457001 765.242981
250.483994 113.709999
317.713013 96.900002
445.710999 90.702003
979.239014 103.143997
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END IONS
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PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=1775
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1776
PEPMASS=716.45801
CHARGE=1
COLLISION_ENERGY=0.0
55.055 60.743999
57.070999 10.149
72.081001 503.863007
83.050003 2470.375
87.044998 121.848
98.097 628.692993
116.087997 1646.067993
123.081001 139.615005
158.117996 3900.951904
184.072998 53.936001
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397.94101 4.734
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409.127991 5.367
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423.878998 0.483
464.300995 8.859
482.433014 9.902
522.34198 19.844
540.354004 26.162001
549.612 4.676
558.362976 38.702
575.5 39.091999
END IONS
BEGIN IONS
SCANS=1777
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1778
PEPMASS=717.52002
CHARGE=1
COLLISION_ENERGY=0.0
53.751999 28.104
57.070999 50.576
71.085999 82.342003
77.805 41.318001
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298.346985 797.544983
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364.036987 20.825001
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388.154999 118.017998
END IONS
BEGIN IONS
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PEPMASS=719.57397
CHARGE=1
COLLISION_ENERGY=0.0
57.070999 190.298004
59.049999 95.321999
71.085999 103.023003
93.07 148.658005
105.07 246.253006
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END IONS
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END IONS
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PEPMASS=720.45502
CHARGE=1
COLLISION_ENERGY=0.0
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69.033997 42.028
72.081001 114.428001
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END IONS
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PEPMASS=720.59198
CHARGE=1
COLLISION_ENERGY=0.0
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86.097 1889.0
104.107002 117.727997
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END IONS
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PEPMASS=721.58899
CHARGE=1
COLLISION_ENERGY=0.0
57.07 50.514
71.085999 69.781998
86.097 134.315994
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END IONS
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END IONS
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END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
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END IONS
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PEPMASS=732.453
CHARGE=1
COLLISION_ENERGY=0.0
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PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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PEPMASS=732.55298
CHARGE=1
COLLISION_ENERGY=0.0
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71.073997 64.751999
86.097 1376.175049
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396.932007 0.253
404.320007 0.558
465.803009 0.167
478.328003 0.265
515.004028 0.454
571.802002 0.321
END IONS
BEGIN IONS
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PEPMASS=734.46802
CHARGE=1
COLLISION_ENERGY=0.0
55.055 47.436001
72.081001 336.141998
83.050003 1518.56897
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484.683014 4.069
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558.366028 6.095
576.372009 3.456
END IONS
BEGIN IONS
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PEPMASS=734.56897
CHARGE=1
COLLISION_ENERGY=0.0
59.049999 199.904007
60.081001 815.283997
83.050003 120.276001
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104.107002 212.682999
125.0 1615.046021
158.117996 251.626999
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469.527008 0.058
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620.364014 0.017
END IONS
BEGIN IONS
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PEPMASS=0.0
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PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1800
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1801
PEPMASS=738.44
CHARGE=1
COLLISION_ENERGY=0.0
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82.046997 73.097
83.050003 103.608002
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518.343018 34.400002
548.788025 25.013
562.335999 201.671997
580.346008 407.385986
612.336975 10.795
END IONS
BEGIN IONS
SCANS=1802
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COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1803
PEPMASS=739.50403
CHARGE=1
COLLISION_ENERGY=0.0
52.817001 55.446999
56.191002 33.117001
57.070999 131.561996
59.049999 703.344971
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348.911011 35.884998
361.372986 23.924999
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402.61499 23.728001
END IONS
BEGIN IONS
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PEPMASS=0.0
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CHARGE=0
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END IONS
BEGIN IONS
SCANS=1806
PEPMASS=742.45599
CHARGE=1
COLLISION_ENERGY=0.0
55.055 59.681999
72.081001 183.242004
83.050003 2113.434082
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98.097 322.920013
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158.117996 2070.908936
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461.279999 10.983
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END IONS
BEGIN IONS
SCANS=1807
PEPMASS=742.54401
CHARGE=1
COLLISION_ENERGY=0.0
57.070999 111.009003
59.049999 201.542007
69.070999 130.283005
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221.464996 182.117996
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379.25 28.216
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BEGIN IONS
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END IONS
BEGIN IONS
SCANS=1809
PEPMASS=745.31897
CHARGE=1
COLLISION_ENERGY=0.0
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66.811996 48.085999
83.050003 199.425003
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303.203003 75.367996
356.127014 302.919006
END IONS
BEGIN IONS
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BEGIN IONS
SCANS=1811
PEPMASS=746.45099
CHARGE=1
COLLISION_ENERGY=0.0
72.081001 46.390999
83.050003 422.35199
89.059998 59.004002
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366.13501 28.452999
END IONS
BEGIN IONS
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BEGIN IONS
SCANS=1813
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CHARGE=1
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71.073997 19.256001
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184.072998 5353.065918
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END IONS
BEGIN IONS
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PEPMASS=746.60699
CHARGE=1
COLLISION_ENERGY=0.0
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60.081001 491.151001
71.072998 59.263
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BEGIN IONS
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BEGIN IONS
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182.205994 26.774
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CHARGE=1
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CHARGE=1
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BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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83.050003 521.026978
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CHARGE=1
COLLISION_ENERGY=0.0
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
SCANS=1855
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1856
PEPMASS=780.552
CHARGE=1
COLLISION_ENERGY=0.0
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67.055 544.635986
71.085999 330.085999
81.07 669.93103
86.097 2580.888916
95.085999 625.767029
146.981995 5564.367188
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716.47699 0.982
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721.47699 291.921997
END IONS
BEGIN IONS
SCANS=1857
PEPMASS=0.0
CHARGE=0
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END IONS
BEGIN IONS
SCANS=1858
PEPMASS=780.552
CHARGE=1
COLLISION_ENERGY=0.0
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59.049999 90.567001
67.055 92.550003
81.07 97.978996
86.097 395.388
146.981995 941.919983
209.979004 8.276
221.453995 36.613998
225.022003 9.969
303.199005 41.373001
575.500977 111.764999
END IONS
BEGIN IONS
SCANS=1859
PEPMASS=0.0
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END IONS
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CHARGE=0
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END IONS
BEGIN IONS
SCANS=1861
PEPMASS=782.57001
CHARGE=1
COLLISION_ENERGY=0.0
58.067001 30.879999
60.081001 972.088989
71.073997 221.240997
86.097 4147.328125
98.985001 72.384003
104.107002 281.343994
125.0 2000.167969
146.981995 65.496002
184.072998 25072.601562
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717.026978 0.022
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
SCANS=1863
PEPMASS=786.59998
CHARGE=1
COLLISION_ENERGY=0.0
58.067001 22.778999
60.081001 1526.213989
71.073997 363.183014
86.097 6380.925781
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104.107002 496.848999
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184.072998 40851.117188
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506.359985 4.092
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533.5 0.016
603.539978 0.015
END IONS
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END IONS
BEGIN IONS
SCANS=1865
PEPMASS=789.61603
CHARGE=1
COLLISION_ENERGY=0.0
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71.073997 18.552
86.097 290.735992
87.099998 48.437
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186.078003 107.307999
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359.638 1.061
END IONS
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END IONS
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END IONS
BEGIN IONS
SCANS=1869
PEPMASS=792.55298
CHARGE=1
COLLISION_ENERGY=0.0
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67.055 944.395996
71.085999 774.369019
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91.055 910.880005
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END IONS
BEGIN IONS
SCANS=1870
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END IONS
BEGIN IONS
SCANS=1871
PEPMASS=794.60199
CHARGE=1
COLLISION_ENERGY=0.0
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59.049999 39.960999
60.082001 31.796
81.07 15.223
86.097 248.798004
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146.981995 115.833
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BEGIN IONS
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BEGIN IONS
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PEPMASS=796.52002
CHARGE=1
COLLISION_ENERGY=0.0
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59.049999 76.873001
60.081001 41.603001
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BEGIN IONS
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PEPMASS=796.586
CHARGE=1
COLLISION_ENERGY=0.0
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BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
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END IONS
BEGIN IONS
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CHARGE=1
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CHARGE=1
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71.073997 324.95401
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BEGIN IONS
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CHARGE=1
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86.097 1345.016968
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BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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COLLISION_ENERGY=0.0
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COLLISION_ENERGY=0.0
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COLLISION_ENERGY=0.0
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CHARGE=3
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1022.700012 2.549
END IONS
BEGIN IONS
SCANS=1910
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1911
PEPMASS=833.53699
CHARGE=1
COLLISION_ENERGY=0.0
58.066002 31.806999
58.557999 13.229
59.074001 23.320999
64.973999 14.424
83.050003 42.633999
83.944 14.617
118.085999 2585.105957
123.983002 5.393
158.117996 61.602001
181.169006 4.433
217.746994 36.348999
221.490005 72.405998
298.053009 3.376
303.209015 9.804
307.213989 6.626
330.054993 3.868
454.02301 16.398001
467.894989 5.117
626.325989 19.532
END IONS
BEGIN IONS
SCANS=1912
PEPMASS=834.60101
CHARGE=1
COLLISION_ENERGY=0.0
58.066002 35.785999
60.081001 1427.881958
71.073997 374.884003
86.097 6195.258789
104.107002 431.872986
125.0 2965.960938
146.983994 202.942993
184.072998 35004.761719
217.664001 17.604
218.292007 0.766
219.690994 0.75
221.468994 18.370001
239.095001 8.403
285.01001 4.259
299.061005 6.564
301.05899 1.708
303.207001 112.037003
355.070007 4.786
356.070007 0.145
357.067993 0.191
428.147003 0.08
429.136993 0.026
453.351013 0.002
489.877991 0.002
506.360992 3.724
513.723022 0.003
517.517029 0.004
524.367981 2.374
526.314026 0.009
550.330017 0.007
575.041992 0.008
622.734985 0.002
629.54303 5.255
646.700012 0.001
651.528015 62.326
661.546997 0.001
767.195984 0.001
END IONS
BEGIN IONS
SCANS=1913
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1914
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1915
PEPMASS=838.63098
CHARGE=1
COLLISION_ENERGY=0.0
59.049999 175.587997
60.081001 807.83197
71.081001 134.063004
86.097 3736.083984
104.107002 163.195007
125.0 1693.494019
147.005005 59.945
184.072998 21203.949219
185.078003 859.426025
186.078003 349.90799
216.826996 1.202
221.466995 263.696014
267.914001 1.117
285.563995 0.213
294.243011 0.128
303.204987 472.597992
362.131012 0.165
367.450989 0.174
383.209991 0.152
386.348999 0.148
408.634003 0.884
420.358002 0.072
434.453003 0.138
444.773987 0.062
488.220001 0.098
521.288025 0.093
523.216003 0.125
536.388977 0.17
545.22998 0.063
570.031982 0.157
601.062988 0.06
610.392029 0.061
627.044983 0.058
658.85199 0.066
681.674011 0.093
689.424011 0.064
692.301025 0.062
END IONS
BEGIN IONS
SCANS=1916
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1917
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1918
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1919
PEPMASS=841.16803
CHARGE=2
COLLISION_ENERGY=0.0
117.091003 222.369995
125.0 45.962002
163.669998 45.105
175.132996 179.449005
184.074005 1332.81897
185.076996 77.953003
221.464996 554.116028
229.003006 52.263
232.666 46.825001
306.122986 39.888
307.156006 44.997002
310.196014 44.075001
311.32901 74.640999
318.542999 43.672001
473.660004 21.771
517.390991 50.306999
END IONS
BEGIN IONS
SCANS=1920
PEPMASS=841.67102
CHARGE=2
COLLISION_ENERGY=0.0
117.089996 1380.446045
120.727997 29.610001
135.429001 29.021999
175.132996 451.260986
184.072998 2745.86499
185.076996 132.195007
210.645004 32.109001
219.688004 390.77301
221.449005 984.171997
303.205994 1043.94397
307.15799 579.47998
337.181 28.518
339.092987 28.624001
376.378998 30.063999
396.136993 22.41
408.477997 39.741001
409.75 24.316999
412.234985 19.191
415.359985 22.836
517.390991 333.36499
570.65802 27.408001
601.463013 22.812
635.882019 26.589001
650.484985 16.804001
991.624023 26.502001
1118.345947 37.576
END IONS
BEGIN IONS
SCANS=1921
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1922
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1923
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1924
PEPMASS=842.66803
CHARGE=1
COLLISION_ENERGY=0.0
59.049999 42.271
86.097 83.499001
120.155998 19.673
122.901001 28.273001
124.185997 58.066002
125.0 162.397995
146.981995 120.646004
184.072998 2631.180908
198.087997 14.522
217.498001 163.445999
221.470001 149.121002
246.858994 14.036
298.960999 18.132999
303.205994 107.278
343.391998 15.453
469.003998 18.645
659.505005 142.552994
688.94397 16.868
761.747986 21.473
764.802002 25.679001
966.786011 22.219999
1274.932983 20.612
END IONS
BEGIN IONS
SCANS=1925
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1926
PEPMASS=848.61902
CHARGE=1
COLLISION_ENERGY=0.0
60.081001 51.368
71.026001 11.763
86.089996 390.408997
94.233002 12.273
121.510002 11.905
125.0 144.044006
164.962006 12.105
184.074005 1961.177002
217.606995 66.167999
221.479996 134.035995
246.621002 11.428
255.919998 11.544
260.894989 11.887
292.44101 10.601
303.20401 41.490002
393.835999 10.376
394.135986 15.938
443.477997 15.713
END IONS
BEGIN IONS
SCANS=1927
PEPMASS=849.68402
CHARGE=2
COLLISION_ENERGY=0.0
117.091003 2357.633057
117.398003 9.558
125.053001 40.862
175.132996 1245.280029
184.074005 3337.77002
185.076004 151.919998
221.464996 778.146973
233.175003 692.117004
253.289001 49.827
303.208008 572.23999
304.983002 10.841
311.330994 564.033997
320.904999 10.585
334.515991 11.563
369.372986 689.338013
402.106995 10.551
447.252014 8.661
452.059998 9.252
480.757996 10.026
494.888 7.371
509.098999 10.116
523.060974 11.673
690.171997 8.902
716.981995 13.924
782.445007 12.192
867.658997 6.138
869.585999 6.263
918.161987 9.603
1023.049011 9.111
1129.881958 10.118
1273.269043 9.791
1329.116943 7.429
1459.52002 10.172
END IONS
BEGIN IONS
SCANS=1928
PEPMASS=850.18298
CHARGE=2
COLLISION_ENERGY=0.0
117.091003 285.32901
120.861 25.983999
129.479004 37.584
150.380005 30.667999
175.132996 66.602997
184.072998 1511.988037
185.076996 41.985001
217.360001 229.824005
221.464005 358.242004
268.652008 46.695999
303.183014 40.839001
313.997986 34.25
364.108002 30.038
459.223999 28.572001
642.286987 32.686001
END IONS
BEGIN IONS
SCANS=1929
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1930
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1931
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1932
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1933
PEPMASS=856.38
CHARGE=1
COLLISION_ENERGY=0.0
60.951 4.298
63.234001 3.121
69.067001 12.18
86.098 122.896004
91.055 38.370998
97.037003 15.521
146.981995 106.942001
178.779007 12.49
184.074005 55.098
217.811005 36.285999
218.201004 79.834
269.105011 141.524002
270.075989 93.25
297.100006 60.074001
303.213013 29.614
327.125 16.017
355.119995 6.552
370.144012 281.075989
388.153992 1567.097046
418.165985 3.148
420.179993 193.867004
END IONS
BEGIN IONS
SCANS=1934
PEPMASS=856.58099
CHARGE=1
COLLISION_ENERGY=0.0
67.051003 161.451004
71.085999 526.26001
81.07 146.917999
86.097 4448.37207
91.055 159.134995
95.085999 156.009003
146.981995 5774.987793
157.619995 2.332
184.072998 1494.047974
216.998001 80.973
217.966003 246.925995
219.787994 47.627998
220.151993 49.855
221.470993 1421.151978
283.136993 2.624
303.201996 603.059021
305.82901 3.058
319.660004 3.417
354.10199 14.424
370.144989 3.473
373.291992 2.572
382.468994 1.946
388.153015 9.648
413.423004 2.634
469.269012 4.975
470.52301 3.386
489.411011 3.14
513.237 6.834
517.671021 2.985
556.473022 3.466
621.453979 3.05
651.53302 254.033997
654.622986 3.43
673.515015 3830.4729
707.205017 1.033
718.572021 1.701
774.776978 1.877
786.801025 1.175
788.372009 0.728
END IONS
BEGIN IONS
SCANS=1935
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1936
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1937
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1938
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1939
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1940
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1941
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1942
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1943
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1944
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1945
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1946
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1947
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1948
PEPMASS=862.63098
CHARGE=1
COLLISION_ENERGY=0.0
60.081001 572.473999
71.073997 71.153999
86.097 2592.89502
104.108002 174.735992
107.488998 5.651
125.0 1215.024048
184.074005 14660.749023
185.076996 62.490002
216.875 5.219
217.171997 7.301
219.552002 19.711
221.479996 250.216003
303.20401 291.320007
304.493988 0.702
344.414001 0.572
369.799011 0.538
388.561005 0.946
427.984985 0.639
442.161987 1.034
443.164001 1.109
446.920013 0.611
481.631012 0.919
501.65799 0.884
506.723999 0.647
530.986023 0.511
553.086975 0.29
576.664001 0.508
595.315002 0.512
651.164978 0.504
674.747986 0.324
683.197998 0.687
703.68103 0.48
722.026001 0.54
END IONS
BEGIN IONS
SCANS=1949
PEPMASS=863.315
CHARGE=1
COLLISION_ENERGY=0.0
64.029999 16.399
82.248001 16.795
86.097 99.323997
95.035004 20.646
98.162003 18.097
125.0 25.368
149.692993 18.188999
163.389999 20.635
184.072998 278.256989
217.695999 133.257996
219.542999 56.514
228.233994 19.348
257.60199 18.665001
294.429993 22.323999
303.208008 36.637001
356.128998 17.51
374.136993 36.319
428.147003 576.159973
430.127991 40.033001
458.153992 450.621002
482.484985 18.615
END IONS
BEGIN IONS
SCANS=1950
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1951
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1952
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1953
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1954
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1955
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1956
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1957
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1958
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1959
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1960
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1961
PEPMASS=871.69702
CHARGE=2
COLLISION_ENERGY=0.0
175.132004 224.119995
184.072998 72.436996
186.834 56.946999
218.5 906.502991
221.901001 61.244999
233.173996 108.502998
265.710999 65.254997
303.200989 291.095001
378.446014 64.193001
410.312988 94.610001
END IONS
BEGIN IONS
SCANS=1962
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1963
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1964
PEPMASS=871.69702
CHARGE=2
COLLISION_ENERGY=0.0
175.132996 266.832001
221.455994 722.366028
226.871994 63.886002
228.304993 62.528999
233.173996 253.276001
311.32901 85.663002
329.540009 69.373001
350.257996 102.966003
369.372986 92.483002
541.138 90.043999
972.564026 97.361
990.54303 93.219002
END IONS
BEGIN IONS
SCANS=1965
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1966
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1967
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1968
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1969
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1970
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1971
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1972
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1973
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1974
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1975
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1976
PEPMASS=888.37097
CHARGE=1
COLLISION_ENERGY=0.0
66.278 3.774
86.097 30.912001
91.055 13.042
93.266998 6.467
104.107002 13.044
107.049004 5.003
135.080994 14.625
184.072998 59.182999
215.093994 30.063999
216.860001 70.099998
242.080994 27.129
268.061005 33.110001
270.075012 649.921021
298.106995 31.815001
303.20401 42.494999
344.128998 21.365999
379.562012 6.566
386.138 280.477997
404.148987 1365.448975
434.15799 5.707
436.174988 172.311005
END IONS
BEGIN IONS
SCANS=1977
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1978
PEPMASS=893.70801
CHARGE=2
COLLISION_ENERGY=0.0
128.100998 132.003006
131.074005 38.102001
175.132996 287.550995
175.319 40.521999
184.074005 272.608002
216.796005 382.419006
221.477997 275.81601
283.298004 43.778
303.209015 273.766998
342.170013 101.752998
566.151001 39.502998
613.565979 47.778
656.580994 64.400002
END IONS
BEGIN IONS
SCANS=1979
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1980
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1981
PEPMASS=893.71002
CHARGE=2
COLLISION_ENERGY=0.0
125.133003 68.884003
126.699997 45.948002
141.164001 37.139999
155.179001 392.604004
159.162003 48.216999
175.132996 2622.429932
216.783997 943.867981
216.994003 72.503998
221.460999 550.232971
225.257996 58.016998
233.175003 1775.447021
283.299011 756.664001
291.217987 12.207
303.205994 1259.217041
311.330994 231.600006
341.341003 1103.311035
369.372009 456.18399
398.072998 12.572
400.386993 10.112
401.161987 11.242
460.473999 9.345
468.703003 10.191
493.93399 9.423
518.560974 12.024
531.208984 9.906
564.088989 13.249
614.445007 8.995
619.328979 16.861
629.000977 7.455
663.677979 15.727
679.755981 7.36
722.161011 25.320999
806.95697 7.836
823.877014 9.182
1249.280029 14.753
1492.795044 14.198
END IONS
BEGIN IONS
SCANS=1982
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1983
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1984
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1985
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1986
PEPMASS=903.48901
CHARGE=1
COLLISION_ENERGY=0.0
63.298 36.268002
85.883003 27.570999
86.097 352.84201
104.107002 182.914993
111.002998 31.26
113.817001 33.889
163.016006 27.184999
182.895004 25.362
184.072998 193.593994
217.516006 183.123001
221.496002 86.459
224.304001 23.444
256.852997 24.916
283.997009 37.949001
301.0 449.989014
303.20401 45.339001
366.726013 31.267
370.174988 24.086
393.654999 29.344999
457.561005 22.122
465.917999 26.049999
469.471008 29.968
490.975006 30.214001
END IONS
BEGIN IONS
SCANS=1987
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1988
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1989
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1990
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1991
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1992
PEPMASS=915.72302
CHARGE=2
COLLISION_ENERGY=0.0
128.843002 101.968002
130.862 98.147003
145.516006 76.629997
159.436005 66.428001
172.235001 71.890999
175.132996 128.276001
219.337006 1030.640015
266.837006 70.630997
482.14801 81.901001
669.018005 94.573997
849.374023 79.346001
1329.708008 99.567001
END IONS
BEGIN IONS
SCANS=1993
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1994
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1995
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1996
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1997
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1998
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=1999
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2000
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2001
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2002
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2003
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2004
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2005
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2006
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2007
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2008
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2009
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2010
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2011
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2012
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2013
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2014
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2015
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2016
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2017
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2018
PEPMASS=944.745
CHARGE=2
COLLISION_ENERGY=0.0
133.608002 58.404999
144.619003 34.716999
146.279999 34.945999
208.233002 42.222
216.787994 1204.599976
259.436005 44.348999
263.273987 37.928001
295.709991 33.976002
303.213989 219.397003
401.346008 49.745998
469.306 36.710999
623.219971 37.703999
747.947021 38.284
778.817017 54.750999
1456.535034 72.262001
END IONS
BEGIN IONS
SCANS=2019
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2020
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2021
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2022
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2023
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2024
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2025
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2026
PEPMASS=958.41302
CHARGE=1
COLLISION_ENERGY=0.0
69.033997 13.511
73.032997 11.187
78.238998 10.493
91.055 76.167
99.106003 10.822
113.059998 12.198
151.751007 10.564
193.330002 11.573
217.929993 82.059998
240.065002 47.268002
243.087997 32.748001
255.089996 11.37
256.059998 82.982002
303.199005 43.063999
328.131989 41.794998
333.816986 11.407
356.127014 342.506989
374.138 882.215027
376.153992 29.014999
406.164001 168.117996
END IONS
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SCANS=2027
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2028
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2029
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2030
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2031
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2032
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2033
PEPMASS=965.76801
CHARGE=2
COLLISION_ENERGY=0.0
159.574005 88.289001
175.132996 662.450989
178.0 45.150002
219.108002 988.487
228.822998 35.422001
233.175003 308.53299
253.289001 150.541
303.204987 331.794006
311.329987 294.446991
344.859009 43.122002
357.105011 30.906
369.373993 462.067993
370.371002 41.779999
557.258972 35.212002
563.411987 52.263
600.065002 36.278
612.856995 33.999001
636.179993 38.125
668.89502 53.134998
747.023987 48.396
858.117004 42.206001
1088.807007 46.412998
END IONS
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END IONS
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END IONS
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SCANS=2036
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CHARGE=0
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END IONS
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SCANS=2037
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CHARGE=0
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END IONS
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SCANS=2038
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END IONS
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CHARGE=0
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END IONS
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SCANS=2040
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END IONS
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SCANS=2041
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CHARGE=0
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END IONS
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SCANS=2045
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END IONS
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SCANS=2046
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END IONS
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SCANS=2047
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END IONS
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SCANS=2048
PEPMASS=0.0
CHARGE=0
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END IONS
BEGIN IONS
SCANS=2049
PEPMASS=991.67297
CHARGE=1
COLLISION_ENERGY=0.0
71.072998 6.575
75.704002 7.134
79.165001 8.293
86.097 122.178001
104.107002 654.22998
125.0 41.501999
167.029007 3.346
181.569 7.668
184.072998 825.968018
218.863998 19.357
258.109009 15.61
303.203003 31.577
313.272003 7.227
373.22699 7.609
478.32901 42.098999
492.342987 36.452999
493.182007 13.062
510.355988 131.231995
515.908997 12.225
END IONS
BEGIN IONS
SCANS=2050
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2051
PEPMASS=994.78699
CHARGE=2
COLLISION_ENERGY=0.0
140.848999 104.575996
145.671997 93.542
151.492996 68.307999
239.093994 259.998993
303.197998 509.764008
305.954987 84.196999
369.21701 98.866997
434.970001 77.722
475.794006 71.995003
535.197021 88.711998
564.992004 111.168999
597.866028 77.380997
637.989014 96.064003
717.276978 112.705002
718.289001 144.996994
END IONS
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2054
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2055
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2056
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2057
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2058
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2059
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2062
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2063
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2064
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2065
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2066
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2067
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2068
PEPMASS=1038.81702
CHARGE=2
COLLISION_ENERGY=0.0
149.042999 134.158005
157.546997 97.332001
158.703003 99.483002
221.453995 751.380005
239.095001 153.037003
299.062012 263.279999
306.197998 102.452003
333.69101 80.390999
412.920013 86.793999
490.868011 86.306
659.684998 145.388
END IONS
BEGIN IONS
SCANS=2069
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2070
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2071
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2072
PEPMASS=1054.29797
CHARGE=1
COLLISION_ENERGY=0.0
73.046997 603.690979
75.027 11.331
82.744003 6.671
91.057999 826.71698
99.668999 6.809
149.044998 148.639008
153.479004 6.324
167.056 650.888977
221.084 84.501999
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225.042999 481.040985
239.095001 750.35498
283.029999 50.377998
285.01001 401.628998
299.061005 1011.56897
303.204987 182.772995
342.997009 27.277
344.976013 192.973007
355.069 521.958008
359.028015 498.761993
415.036011 91.650002
418.994995 113.875999
429.087006 43.59
445.612 4.941
481.661011 2.353
535.60498 7.859
543.687988 1.027
578.58197 2.268
579.392029 8.644
656.044983 1.025
721.794006 11.697
821.598999 8.331
END IONS
BEGIN IONS
SCANS=2073
PEPMASS=1055.29895
CHARGE=1
COLLISION_ENERGY=0.0
73.042999 902.906006
74.047997 45.429001
91.057999 1192.088989
92.056999 26.433001
149.044998 253.173004
150.046005 8.452
167.056 961.992004
168.056 89.902
221.084 135.623001
225.042999 675.026978
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239.095001 893.35498
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285.01001 493.376007
299.062012 1131.328979
300.062012 420.033997
355.069 524.926025
356.070007 284.460999
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360.028992 262.765991
415.036011 97.877998
416.036011 59.662998
418.994995 94.253998
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430.088013 21.964001
483.428009 5.829
513.216003 2.502
527.642029 2.534
583.65802 0.505
683.156006 0.57
700.773987 1.898
713.844971 5.343
740.750977 5.66
925.494019 1.685
END IONS
BEGIN IONS
SCANS=2074
PEPMASS=1056.29504
CHARGE=1
COLLISION_ENERGY=0.0
73.046997 197.192001
79.448997 31.606001
89.919998 25.268999
91.057999 298.0
107.337997 27.155001
152.996994 29.43
167.054993 195.755005
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196.380005 29.440001
221.470001 184.955994
225.042007 161.899002
239.095993 83.810997
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285.009003 23.879
299.061005 239.630997
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355.070007 56.332001
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361.029999 41.220001
632.955017 43.500999
END IONS
BEGIN IONS
SCANS=2075
PEPMASS=1060.29395
CHARGE=2
COLLISION_ENERGY=0.0
146.166 97.383003
153.694 28.943001
167.054993 262.720001
168.056 21.455999
218.947998 110.431
221.462006 445.453003
227.039993 35.769001
228.380005 31.985001
239.095001 232.003998
241.093002 233.645004
299.061005 396.540009
300.061005 153.841995
301.059998 579.094971
302.05899 34.783001
303.205994 157.537994
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359.027008 31.896
361.024994 335.30899
369.501007 26.219
402.924988 21.558001
596.232971 85.120003
608.513977 31.902
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633.955994 33.441002
706.132019 44.845001
END IONS
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SCANS=2076
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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CHARGE=0
COLLISION_ENERGY=0.0
END IONS
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SCANS=2078
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2079
PEPMASS=1070.85498
CHARGE=1
COLLISION_ENERGY=0.0
75.536003 25.153999
81.037003 42.160999
86.097 913.13501
89.920998 20.169001
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185.003998 26.677
212.936996 40.702
220.462006 41.194
221.462997 337.347992
280.377991 20.833
287.177002 39.507999
419.272003 413.112
431.442993 17.153999
437.285004 940.557983
459.539001 21.093
END IONS
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PEPMASS=0.0
CHARGE=0
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COLLISION_ENERGY=0.0
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END IONS
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CHARGE=1
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86.091003 176.070007
98.984001 6.399
104.107002 7.032
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137.296997 6.632
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184.072998 1599.312988
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303.20401 25.499001
END IONS
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PEPMASS=1253.90295
CHARGE=1
COLLISION_ENERGY=0.0
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100.364998 4.907
104.107002 124.490997
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478.32901 10.132
496.338989 39.928001
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END IONS
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PEPMASS=1267.91895
CHARGE=1
COLLISION_ENERGY=0.0
94.114998 3.878
94.765999 2.67
98.984001 26.436001
104.107002 211.358002
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510.355011 85.438004
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612.140991 2.58
644.664001 3.173
689.104004 2.824
704.708008 3.307
756.577026 3.249
END IONS
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END IONS
BEGIN IONS
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PEPMASS=1281.93396
CHARGE=1
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98.985001 21.618999
104.107002 191.104996
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184.072998 2349.562012
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371.285004 2.79
400.352997 3.821
506.359985 23.287001
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758.567993 38.417999
END IONS
BEGIN IONS
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PEPMASS=1291.91602
CHARGE=1
COLLISION_ENERGY=0.0
93.872002 14.106
99.887001 9.829
104.107002 82.375999
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782.565002 44.160999
END IONS
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CHARGE=0
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END IONS
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CHARGE=0
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END IONS
BEGIN IONS
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PEPMASS=1431.90906
CHARGE=1
COLLISION_ENERGY=0.0
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113.059998 68.848
114.092003 7.786
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540.353027 51.174999
END IONS
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PEPMASS=0.0
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CHARGE=0
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END IONS
BEGIN IONS
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PEPMASS=1492.13098
CHARGE=1
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108.318001 3.05
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184.072998 6751.847168
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END IONS
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PEPMASS=1516.13306
CHARGE=1
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END IONS
BEGIN IONS
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PEPMASS=1540.13098
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125.0 122.886002
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COLLISION_ENERGY=0.0
125.0 222.378006
146.959 21.386
159.494995 3.185
184.072998 2474.884033
185.076004 92.204002
198.089996 29.370001
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717.731018 4.488
784.572021 6.283
800.882019 8.344
808.572998 14.324
952.929993 8.785
1013.359009 9.937
END IONS
BEGIN IONS
SCANS=2156
PEPMASS=1620.19299
CHARGE=1
COLLISION_ENERGY=0.0
113.810997 6.647
118.916 6.012
119.291 11.959
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125.0 1266.342041
184.072998 15459.588867
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419.026001 0.321
438.941986 0.354
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522.476013 0.877
564.030029 0.335
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693.130005 0.197
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776.072021 0.223
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810.596985 121.147003
832.822021 0.171
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850.947998 0.407
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1253.378052 0.5
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1357.031006 0.185
END IONS
BEGIN IONS
SCANS=2157
PEPMASS=0.0
CHARGE=0
COLLISION_ENERGY=0.0
END IONS
BEGIN IONS
SCANS=2158
PEPMASS=1644.19299
CHARGE=1
COLLISION_ENERGY=0.0
117.217003 4.999
119.503998 4.214
125.0 492.082001
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184.072998 5918.187988
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951.705994 3.139
END IONS
BEGIN IONS
SCANS=2159
PEPMASS=1645.198
CHARGE=1
COLLISION_ENERGY=0.0
125.0 130.906006
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END IONS
nf_output/clustering/clusterinfo.tsv 0000644 0000000 0000000 00001007675 14572074175 017105 0 ustar root root #ClusterIdx #Filename #SpecIdx #Scan #ParentMass #Charge #RetTime #PrecIntensity
1 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 247 1051 200.09 1 3.220833333333333 446687.0
1 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2680 4253 200.107 1 9.138066666666667 895918.0
2 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 907 2119 200.165 1 5.5220666666666665 487604.0
2 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3120 4822 200.164 1 10.103683333333333 398838.0
8 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 338 1247 202.084 1 3.731133333333333 686981.0
8 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1682 3053 202.086 1 7.112983333333333 924114.0
9 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 276 1116 202.086 1 3.3929666666666667 695565.0
9 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 305 1181 202.085 1 3.5625 588206.0
17 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 906 2117 203.179 1 5.518383333333333 675672.0
17 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 988 2217 203.179 1 5.691766666666666 795886.0
17 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1258 2543 203.179 1 6.2463500000000005 1415280.0
22 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 197 898 205.097 1 2.7788166666666667 737556.0
22 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 241 1039 205.097 1 3.1910833333333333 920769.0
25 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2731 4314 205.195 1 9.241583333333333 7387250.0
25 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2875 4490 205.195 1 9.535883333333334 724791.0
25 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2950 4589 205.195 1 9.705016666666667 3900290.0
25 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3104 4799 205.195 1 10.063316666666667 498596.0
27 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 157 704 206.081 1 2.1700999999999997 685801.0
27 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 180 809 206.081 1 2.495766666666667 1099810.0
27 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 189 862 206.081 1 2.6655 1012580.0
27 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 302 1175 206.081 1 3.5478333333333336 761021.0
29 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4746 7542 207.032 1 15.490366666666667 464894.0
29 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4763 7601 207.032 1 15.6645 552094.0
29 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4778 7658 207.032 1 15.835316666666667 544770.0
30 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 628 1742 207.065 1 4.826099999999999 1071400.0
30 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 666 1803 207.077 1 4.9575499999999995 1467780.0
31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 209 954 207.159 1 2.9526833333333333 620065.0
31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 259 1076 207.159 1 3.2861666666666665 713815.0
31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 349 1278 207.159 1 3.8167833333333334 691374.0
31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 405 1372 207.159 1 4.01525 907383.0
31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 447 1448 207.159 1 4.185866666666667 793478.0
31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 501 1540 207.159 1 4.391933333333333 930644.0
31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 546 1627 207.159 1 4.61245 788643.0
31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 612 1721 207.159 1 4.7857 1030730.0
31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 695 1841 207.159 1 5.025333333333333 759373.0
31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 772 1942 207.159 1 5.207016666666666 782062.0
31 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 989 2218 207.159 1 5.693416666666667 615031.0
36 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 7 30 208.944 1 0.0931765 490154.0
36 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 38 308 208.944 1 1.0173683333333332 520367.0
36 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 74 421 208.944 1 1.3447266666666666 529102.0
42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1006 2239 211.087 1 5.72905 804015.0
42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1416 2733 211.087 1 6.571433333333333 982260.0
42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1504 2839 211.087 1 6.751383333333334 1189980.0
42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1592 2945 211.087 1 6.93095 107335000.0
42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1679 3050 211.087 1 7.107983333333333 2901700.0
42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1763 3152 211.087 1 7.285216666666667 1273400.0
42 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1924 3346 211.087 1 7.6129999999999995 766369.0
43 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 92 452 211.108 1 1.4161483333333333 1705380.0
43 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 328 1222 211.144 1 3.6625333333333336 3985080.0
43 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 358 1289 211.144 1 3.8346666666666667 58579300.0
43 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 402 1368 211.144 1 4.0085500000000005 48834900.0
43 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 434 1417 211.124 1 4.103316666666667 14950900.0
43 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 449 1450 211.144 1 4.189183333333333 1682470.0
43 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 591 1688 211.133 1 4.721100000000001 910630.0
43 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 614 1724 211.144 1 4.791716666666667 634692.0
43 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 680 1821 211.144 1 4.9901333333333335 543722.0
43 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 758 1924 211.144 1 5.172766666666666 564930.0
43 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 863 2066 211.144 1 5.428166666666667 616280.0
44 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1163 2429 211.133 1 6.05475 4009190.0
44 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1251 2535 211.133 1 6.232749999999999 1303410.0
46 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 909 2121 212.165 1 5.52545 5985800.0
46 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3031 4698 212.164 1 9.891066666666667 1237110.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 132 587 214.09 1 1.8071333333333333 752348.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1696 3070 214.09 1 7.141916666666666 2182640.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4676 7147 214.09 1 14.231599999999998 333568.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4685 7200 214.09 1 14.401816666666667 481640.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4694 7253 214.09 1 14.571533333333333 596077.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4703 7306 214.09 1 14.74085 553967.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4711 7359 214.09 1 14.912 562329.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4721 7413 214.09 1 15.083 517264.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4732 7468 214.09 1 15.2577 506340.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4741 7521 214.09 1 15.42745 539144.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4758 7579 214.09 1 15.598466666666667 503358.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4773 7636 214.09 1 15.7696 455610.0
51 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4789 7693 214.09 1 15.9379 453485.0
53 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1190 2461 214.18 1 6.107233333333334 1315120.0
53 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3103 4798 214.18 1 10.061666666666667 2631570.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1 13 217.107 1 0.0436075 684214.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 9 66 217.107 1 0.21624333333333334 737008.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 16 118 217.107 1 0.38644833333333334 737929.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 22 169 217.107 1 0.5553683333333334 734620.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 27 220 217.107 1 0.7261166666666666 751728.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 33 272 217.107 1 0.8985016666666666 814941.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 40 324 217.107 1 1.068715 946361.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 122 514 217.107 1 1.5682800000000001 1186740.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 127 565 217.107 1 1.7390666666666665 990379.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 135 618 217.107 1 1.9105833333333335 931882.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 146 672 217.107 1 2.0796833333333336 1175350.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 158 727 217.107 1 2.2500833333333334 1517720.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 173 783 217.106 1 2.4181833333333334 2585170.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 183 837 217.107 1 2.5915833333333333 1502780.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 195 892 217.107 1 2.7623166666666665 1792270.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 206 946 217.107 1 2.93105 1855980.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 300 1172 217.107 1 3.541416666666667 1999090.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 339 1248 217.107 1 3.7327833333333333 1837270.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 375 1320 217.107 1 3.9018 1153600.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 426 1402 217.107 1 4.072283333333333 1542340.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 457 1471 217.107 1 4.246316666666667 1113270.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 481 1512 217.097 1 4.337733333333333 3496380.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 506 1550 217.107 1 4.4168666666666665 1255030.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 539 1616 217.107 1 4.586333333333333 1055700.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 602 1706 217.107 1 4.754083333333333 1273950.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 655 1788 217.107 1 4.92845 1134870.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 730 1888 217.107 1 5.107766666666667 1250740.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 806 1988 217.107 1 5.2904333333333335 994198.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 883 2090 217.107 1 5.469966666666666 1738070.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 886 2093 217.122 1 5.474916666666667 1738070.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 972 2197 217.107 1 5.655866666666666 1329470.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1205 2479 217.107 1 6.136716666666667 928991.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1239 2520 217.122 1 6.2075499999999995 1791060.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1302 2596 217.107 1 6.336650000000001 1290570.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1506 2841 217.107 1 6.754783333333333 683484.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1658 3024 217.107 1 7.063366666666667 1003220.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1913 3332 217.107 1 7.587683333333334 764712.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2959 4601 217.107 1 9.726149999999999 285103.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3071 4751 217.107 1 9.98055 318184.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4673 7131 217.107 1 14.18245 281222.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4682 7184 217.107 1 14.352266666666667 797245.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4690 7236 217.107 1 14.52065 947001.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4699 7289 217.107 1 14.690366666666668 1076500.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4707 7342 217.107 1 14.861533333333334 1208610.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4714 7394 217.107 1 15.031816666666666 1121470.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4717 7400 217.12 1 15.0465 2090050.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4724 7448 217.107 1 15.202383333333334 972679.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4728 7460 217.12 1 15.235416666666667 1251600.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4736 7503 217.108 1 15.373283333333335 1039720.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4751 7560 217.107 1 15.544466666666667 970087.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4767 7617 217.107 1 15.713799999999999 916266.0
61 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4782 7674 217.107 1 15.8843 866110.0
62 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 216 979 217.957 1 3.0275499999999997 2047140.0
62 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 242 1042 217.957 1 3.1993333333333336 2267500.0
62 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 270 1106 217.957 1 3.3697333333333335 2699660.0
62 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 299 1171 217.957 1 3.5397666666666665 2340300.0
67 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2265 3755 219.138 1 8.3014 893024.0
67 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2727 4309 219.138 1 9.23345 834375.0
69 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 186 852 220.097 1 2.6372500000000003 1015430.0
69 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 433 1416 220.097 1 4.101666666666667 666155.0
71 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 117 487 220.097 1 1.4827683333333332 1397810.0
71 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 172 778 220.097 1 2.4029833333333332 685280.0
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698 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1445 2767 351.253 1 6.629216666666666 1071950.0
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709 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1646 3009 354.148 1 7.037933333333333 836383.0
709 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2156 3624 354.149 1 8.080233333333334 3478610.0
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712 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3765 5745 354.373 1 11.697049999999999 1102930.0
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721 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1165 2431 356.128 1 6.0581 2511840.0
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721 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1855 3263 356.127 1 7.4718 2915010.0
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724 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2881 4497 713.423 2 9.547566666666667 281980.0
724 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2978 4627 713.421 2 9.770816666666667 315814.0
724 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3053 4728 713.422 2 9.942350000000001 475702.0
724 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3126 4830 713.42 2 10.11685 405833.0
729 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1268 2555 358.144 1 6.26675 1174280.0
729 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1638 3000 358.143 1 7.022716666666667 1846730.0
729 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2162 3631 358.143 1 8.09195 2925420.0
729 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2603 4160 358.144 1 8.98075 41887800.0
731 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 223 1000 358.166 1 3.08685 339925.0
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739 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1751 3137 360.16 1 7.257983333333333 1751320.0
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740 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 114 483 360.219 1 1.475095 1150940.0
740 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 200 909 360.238 1 2.8109333333333333 706041.0
748 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1329 2628 362.139 1 6.392616666666667 1670780.0
748 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1522 2861 362.138 1 6.7877833333333335 544627.0
748 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1689 3062 362.139 1 7.128316666666667 7734240.0
753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 727 1884 363.216 1 5.101016666666666 853585.0
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762 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1354 2658 365.232 1 6.44335 1341360.0
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913 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2055 3503 404.149 1 7.876633333333333 9660110.0
913 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2181 3654 404.149 1 8.131283333333334 19346000.0
913 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2328 3830 404.149 1 8.425716666666666 2499490.0
913 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2416 3936 404.149 1 8.606050000000002 10031900.0
913 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2527 4069 404.149 1 8.8279 5013170.0
913 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2846 4454 404.149 1 9.47495 8050910.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 600 1700 812.489 2 4.7409 512228.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 650 1781 812.49 2 4.913283333333334 792388.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 720 1876 812.488 2 5.0859499999999995 1234090.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 795 1973 812.489 2 5.262216666666666 2375470.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 867 2071 812.489 2 5.436866666666666 2850690.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 948 2169 812.488 2 5.6086833333333335 4336470.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1035 2274 812.489 2 5.788983333333333 4752850.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1116 2373 812.489 2 5.9591666666666665 5202380.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1201 2475 812.489 2 6.12995 5652900.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1286 2577 812.489 2 6.30435 4026640.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1371 2679 812.489 2 6.478866666666667 5180010.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1457 2783 812.49 2 6.6566833333333335 3376460.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1578 2928 812.489 2 6.901133333333333 2966930.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1664 3032 812.489 2 7.076716666666667 3991890.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1749 3135 812.489 2 7.25465 4926170.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1845 3251 812.488 2 7.452299999999999 4246200.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2232 3715 812.488 2 8.2332 13565500.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2319 3820 812.489 2 8.408949999999999 6368310.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2423 3944 812.489 2 8.618883333333335 7096420.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2511 4050 812.489 2 8.796433333333333 4188250.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2627 4189 812.489 2 9.030716666666667 4528830.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2716 4296 812.489 2 9.211983333333334 3820540.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2804 4402 812.489 2 9.389966666666668 2554290.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2895 4515 812.489 2 9.57775 1903880.0
918 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2986 4637 812.488 2 9.7875 1408300.0
920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2970 4616 814.489 2 9.751016666666667 2071000.0
920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3063 4741 814.489 2 9.964016666666668 1510240.0
920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3139 4847 814.488 2 10.144883333333333 1074460.0
920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3228 4967 814.49 2 10.34915 1123490.0
920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3302 5069 814.489 2 10.524916666666666 541943.0
922 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3652 5563 408.368 1 11.3733 456098.0
922 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3718 5672 408.368 1 11.566866666666666 374777.0
924 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1798 3194 409.185 1 7.356766666666667 3291030.0
924 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2120 3581 409.172 1 8.009383333333334 17388900.0
925 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1028 2265 409.256 1 5.773433333333333 1741320.0
925 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1438 2759 409.256 1 6.615616666666667 3264100.0
929 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1148 2411 410.16 1 6.024966666666667 1877330.0
929 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1324 2622 410.16 1 6.382483333333334 1382930.0
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932 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1008 2241 411.035 1 5.7324 1512390.0
940 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1742 3126 414.192 1 7.2389833333333335 3455640.0
940 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1844 3250 414.191 1 7.450633333333333 2110440.0
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980 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2692 4267 425.289 1 9.161399999999999 10857300.0
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1004 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1079 2328 866.536 2 5.883566666666667 2045750.0
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1004 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1508 2844 866.535 2 6.759783333333333 1543440.0
1004 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1733 3114 866.536 2 7.217883333333333 1234050.0
1004 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2918 4543 866.523 2 9.62535 521456.0
1004 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3021 4684 866.523 2 9.868150000000002 624410.0
1008 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4342 6595 434.436 1 13.172699999999999 314420.0
1008 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4403 6689 434.436 1 13.342916666666667 2330820.0
1008 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4464 6785 434.436 1 13.522716666666668 712649.0
1008 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4613 7027 434.436 1 13.979333333333333 346719.0
1012 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1691 3064 436.175 1 7.131666666666666 3193740.0
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1012 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2051 3498 436.175 1 7.8684666666666665 15418300.0
1012 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2140 3605 436.175 1 8.048533333333333 12983400.0
1012 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2229 3712 436.175 1 8.2281 58061200.0
1012 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2326 3828 436.176 1 8.42235 4420140.0
1012 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2418 3938 436.176 1 8.60945 2923580.0
1012 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2518 4058 436.176 1 8.809733333333332 562000.0
1013 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1437 2758 436.175 1 6.613933333333334 919218.0
1013 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1774 3166 436.175 1 7.308400000000001 5054170.0
1021 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1859 3268 438.191 1 7.480066666666667 5190280.0
1021 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2656 4224 438.191 1 9.088633333333332 883173.0
1022 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3209 4942 438.378 1 10.307166666666665 364021.0
1022 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3283 5045 438.379 1 10.484116666666667 874414.0
1022 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3364 5148 438.379 1 10.656733333333333 944817.0
1022 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3458 5275 438.379 1 10.871683333333333 1909410.0
1022 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3524 5377 438.378 1 11.047383333333332 321553.0
1025 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2222 3703 440.17 1 8.213783333333334 16504400.0
1025 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2327 3829 440.17 1 8.424033333333334 2821470.0
1026 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 998 2229 440.171 1 5.712116666666666 9158640.0
1026 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1106 2361 440.17 1 5.93905 2069100.0
1026 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1518 2856 440.17 1 6.7797 467550.0
1043 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 944 2164 888.52 2 5.600333333333333 621502.0
1043 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1030 2268 888.519 2 5.778683333333333 1025540.0
1043 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1111 2367 888.52 2 5.9491000000000005 1419340.0
1043 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1197 2470 888.519 2 6.122066666666667 1232220.0
1043 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1299 2592 888.52 2 6.329899999999999 1849990.0
1043 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1414 2730 888.521 2 6.5663 1380720.0
1043 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2202 3679 888.518 2 8.173166666666667 1047550.0
1043 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2318 3818 888.52 2 8.405800000000001 712595.0
1046 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3404 5204 445.12 1 10.752816666666666 487398.0
1046 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4681 7182 445.12 1 14.347516666666667 320081.0
1046 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4691 7237 445.12 1 14.522333333333334 355260.0
1046 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4700 7291 445.121 1 14.69515 387619.0
1046 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4708 7344 445.121 1 14.866316666666668 385956.0
1046 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4715 7396 445.121 1 15.0366 405214.0
1046 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4725 7450 445.12 1 15.207183333333335 424099.0
1046 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4737 7505 445.121 1 15.378083333333333 408455.0
1046 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4753 7563 445.12 1 15.550933333333335 641248.0
1046 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4769 7620 445.12 1 15.720233333333335 629949.0
1046 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4783 7676 445.12 1 15.889083333333334 667614.0
1055 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1246 2529 448.233 1 6.2226333333333335 486214.0
1055 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1338 2639 448.234 1 6.411183333333333 1054920.0
1055 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1765 3154 448.234 1 7.2886 1695760.0
1055 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1953 3380 448.233 1 7.669449999999999 1731790.0
1068 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1918 3338 451.222 1 7.599500000000001 1421810.0
1068 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2107 3565 451.222 1 7.98175 3384730.0
1069 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1755 3142 452.172 1 7.2682166666666665 1663830.0
1069 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1981 3414 452.171 1 7.726566666666667 1817730.0
1070 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2456 3984 452.171 1 8.687366666666666 2960030.0
1070 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2552 4099 452.171 1 8.879466666666668 2608020.0
1071 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2371 3882 452.206 1 8.5152 14265900.0
1071 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2506 4044 452.206 1 8.786516666666667 4334380.0
1074 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3635 5542 452.395 1 11.339283333333332 947075.0
1074 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3700 5642 452.394 1 11.514266666666666 377330.0
1083 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 899 2109 454.165 1 5.50305 1605750.0
1083 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 983 2211 454.165 1 5.681516666666667 3190020.0
1083 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1930 3353 454.164 1 7.624733333333333 2030560.0
1084 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1707 3083 454.187 1 7.1642166666666665 2772300.0
1084 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1958 3386 454.188 1 7.6796 1368190.0
1085 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1990 3425 454.295 1 7.7452499999999995 2672480.0
1085 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2080 3533 454.293 1 7.928733333333333 3867590.0
1111 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 108 474 460.255 1 1.4570666666666667 537767.0
1111 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 225 1004 460.255 1 3.0991500000000003 323549.0
1111 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 265 1090 460.255 1 3.322566666666667 487719.0
1111 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 296 1167 460.255 1 3.5316666666666667 459022.0
1111 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 336 1243 460.255 1 3.721616666666667 391075.0
1138 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2099 3556 468.308 1 7.966816666666667 4302730.0
1138 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2184 3658 468.309 1 8.137866666666666 3957750.0
1139 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2304 3802 468.308 1 8.379383333333333 5165750.0
1139 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2389 3904 468.309 1 8.551483333333334 3419610.0
1139 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2474 4006 468.309 1 8.723416666666667 973674.0
1146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1731 3112 469.198 1 7.214466666666667 1403820.0
1146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2000 3437 469.198 1 7.767066666666667 970097.0
1153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 656 1789 471.286 1 4.930133333333333 440857.0
1153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 874 2079 471.286 1 5.4508 12963600.0
1153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 987 2215 471.285 1 5.688266666666666 793853.0
1153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1198 2471 471.285 1 6.123283333333333 67433600.0
1153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1281 2571 471.285 1 6.294116666666667 1037070.0
1158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2263 3752 472.175 1 8.2965 1479400.0
1158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2581 4134 472.176 1 8.939566666666668 6921810.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 717 1871 478.329 1 5.076516666666667 308999.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 801 1980 478.331 1 5.274500000000001 827298.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 872 2077 478.329 1 5.44745 764320.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 953 2175 478.33 1 5.618616666666667 1096140.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1073 2321 478.33 1 5.871783333333334 1214140.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1168 2435 478.329 1 6.064516666666666 1114430.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1259 2544 478.33 1 6.24805 1189030.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1347 2650 478.33 1 6.42985 866271.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1431 2751 478.329 1 6.602083333333334 835785.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1583 2934 478.329 1 6.911416666666667 714033.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1685 3057 478.329 1 7.119866666666667 765128.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1797 3193 478.329 1 7.355083333333334 933860.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1888 3302 478.329 1 7.537266666666667 988837.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1974 3406 478.329 1 7.713066666666666 1938000.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2059 3508 478.329 1 7.884883333333334 1101210.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2144 3610 478.329 1 8.056766666666666 1853760.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2233 3716 478.329 1 8.2349 1599070.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2320 3821 478.329 1 8.41065 2586470.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2413 3932 478.33 1 8.599866666666665 1433290.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2499 4036 478.329 1 8.773616666666667 1609550.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2584 4138 478.329 1 8.946233333333334 2057060.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2669 4240 478.329 1 9.116933333333332 2065820.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2755 4344 478.329 1 9.291266666666667 2600400.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2902 4523 478.329 1 9.591383333333333 1810930.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2975 4623 478.329 1 9.764133333333332 1273460.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3050 4724 478.329 1 9.9358 1120470.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3123 4826 478.329 1 10.110366666666666 898894.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3200 4930 478.329 1 10.287683333333332 583160.0
1181 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3288 5051 478.33 1 10.494316666666666 562830.0
1191 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2286 3780 482.324 1 8.342816666666668 3406510.0
1191 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2374 3886 482.324 1 8.521216666666668 114552000.0
1191 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2460 3989 482.324 1 8.69575 5077830.0
1191 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2550 4097 482.324 1 8.876116666666666 10508600.0
1191 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2640 4205 482.324 1 9.057016666666668 4013780.0
1191 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2724 4306 482.324 1 9.228466666666666 953131.0
1192 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1961 3390 482.324 1 7.686266666666667 3460730.0
1192 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2049 3496 482.324 1 7.865033333333333 11377000.0
1193 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3378 5166 482.405 1 10.687933333333332 1698060.0
1193 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3451 5267 482.406 1 10.858550000000001 535008.0
1193 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3519 5368 482.405 1 11.031 346231.0
1193 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3583 5466 482.407 1 11.20585 237269.0
1193 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3690 5626 482.405 1 11.486816666666666 337042.0
1193 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3767 5748 482.403 1 11.703149999999999 294400.0
1206 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1526 2865 487.095 1 6.7946333333333335 2823840.0
1206 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1858 3266 487.095 1 7.476966666666667 2121140.0
1213 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3883 5923 489.311 1 12.0102 468027.0
1213 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4316 6552 489.313 1 13.09555 1176240.0
1215 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1471 2799 490.222 1 6.685633333333333 405472.0
1215 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1596 2949 490.222 1 6.937683333333334 1739340.0
1215 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2088 3542 490.222 1 7.943783333333333 901228.0
1222 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2357 3865 493.27 1 8.485183333333334 2431230.0
1222 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2827 4430 493.269 1 9.4373 1274680.0
1222 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2936 4568 493.258 1 9.669183333333333 369413.0
1227 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2196 3672 496.34 1 8.161516666666666 4094820.0
1227 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2284 3778 496.34 1 8.339416666666667 169755000.0
1227 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2457 3985 496.34 1 8.689083333333334 1462470.0
1227 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2544 4090 496.34 1 8.864483333333334 4928390.0
1227 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2629 4192 496.34 1 9.035083333333334 105133000.0
1227 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2714 4294 496.34 1 9.208466666666668 20347200.0
1227 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2801 4399 496.34 1 9.384616666666666 2717720.0
1227 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2893 4512 496.34 1 9.572966666666668 1278520.0
1227 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2969 4615 496.34 1 9.749333333333334 669588.0
1227 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3045 4717 496.34 1 9.924166666666668 329911.0
1227 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3117 4818 496.34 1 10.097066666666667 287368.0
1228 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3591 5480 496.422 1 11.2318 398285.0
1228 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3659 5578 496.421 1 11.403366666666667 652888.0
1228 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3723 5679 496.421 1 11.57845 208464.0
1231 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4360 6621 499.334 1 13.219933333333334 2634210.0
1231 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4423 6718 499.334 1 13.393466666666665 548039.0
1232 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1419 2736 500.207 1 6.576533333333333 1394890.0
1232 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1514 2851 500.207 1 6.7716 2291650.0
1234 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3924 5984 500.483 1 12.11515 350711.0
1234 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3990 6084 500.483 1 12.285666666666666 2386340.0
1234 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4057 6182 500.483 1 12.455066666666665 1114480.0
1234 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4129 6285 500.483 1 12.6319 351246.0
1234 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4200 6390 500.484 1 12.8156 293363.0
1234 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4275 6494 500.483 1 12.994266666666666 1353060.0
1234 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4339 6591 500.483 1 13.165916666666668 1400110.0
1235 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1528 2868 501.111 1 6.7994 3253270.0
1235 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1850 3257 501.11 1 7.461916666666666 1823340.0
1242 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1621 2979 502.222 1 6.987733333333334 708141.0
1242 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1706 3082 502.223 1 7.162533333333333 2590060.0
1242 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2057 3505 502.223 1 7.8800333333333334 1946190.0
1249 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2040 3485 504.307 1 7.847366666666667 865132.0
1249 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2376 3888 504.306 1 8.524666666666667 4746500.0
1252 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1587 2939 506.218 1 6.919933333333334 2249980.0
1252 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1748 3134 506.218 1 7.252983333333333 3280900.0
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1424 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3066 4745 556.442 1 9.9706 801280.0
1424 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3155 4868 556.442 1 10.18035 687560.0
1430 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 558 1645 558.363 1 4.645300000000001 2136210.0
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1430 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 940 2159 558.364 1 5.5919 2912240.0
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1453 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1036 2275 568.218 1 5.790683333333333 1035000.0
1453 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1121 2379 568.218 1 5.969333333333334 1375380.0
1453 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1206 2481 568.218 1 6.14 3167970.0
1453 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1295 2587 568.218 1 6.321466666666667 1310330.0
1453 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1381 2691 568.218 1 6.498900000000001 4803350.0
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1454 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2765 4356 568.457 1 9.3107 400556.0
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1477 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 556 1642 576.374 1 4.6404 1754750.0
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1734 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2076 3528 694.287 1 7.91875 1313620.0
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1736 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1359 2664 696.264 1 6.453566666666666 625611.0
1737 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 821 2009 696.266 1 5.329350000000001 374544.0
1737 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 897 2107 696.266 1 5.499666666666667 453723.0
1742 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 802 1982 698.449 1 5.27845 393995.0
1742 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 926 2142 698.448 1 5.562433333333333 768230.0
1742 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1037 2276 698.449 1 5.7924 938498.0
1744 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4132 6290 2093.65 3 12.640083333333333 1230170.0
1744 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4199 6389 2093.65 3 12.813899999999999 1672300.0
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1744 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4455 6774 2093.65 3 13.502166666666666 2348560.0
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1751 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 608 1716 702.443 1 4.776283333333334 1105360.0
1751 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 665 1802 702.443 1 4.9559 625204.0
1751 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 741 1902 702.443 1 5.1322 4039420.0
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1751 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 893 2102 702.443 1 5.490883333333333 2056340.0
1751 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 992 2221 702.442 1 5.69855 885020.0
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1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1070 2317 703.575 1 5.864883333333333 967419.0
1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1380 2689 703.575 1 6.4956 435282.0
1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1463 2790 703.576 1 6.6687666666666665 500064.0
1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1552 2897 703.575 1 6.8487833333333334 1000320.0
1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1637 2999 703.575 1 7.02105 915207.0
1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1724 3104 703.576 1 7.200616666666666 1111100.0
1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1810 3209 703.574 1 7.381349999999999 1972270.0
1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1899 3316 703.575 1 7.5606 2089820.0
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1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2685 4259 703.575 1 9.148016666666667 4996230.0
1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2771 4363 703.575 1 9.322316666666667 4855290.0
1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2858 4469 703.575 1 9.499266666666667 6198070.0
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1753 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3539 5406 703.575 1 11.10315 372368.0
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1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2952 4592 824.62 1 9.711216666666667 826764.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3028 4694 824.622 1 9.884616666666666 863683.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3100 4794 824.62 1 10.055233333333332 1026010.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3174 4897 824.619 1 10.231516666666666 1232500.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3250 5001 824.617 1 10.409283333333333 1206300.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3335 5110 824.62 1 10.594516666666667 1227550.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3411 5214 824.617 1 10.770833333333334 1329290.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3484 5315 824.618 1 10.941550000000001 1087140.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3542 5411 824.626 1 11.111316666666665 1217680.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3611 5510 824.629 1 11.287233333333335 2439920.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3682 5615 824.62 1 11.469349999999999 1103520.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3748 5717 824.63 1 11.646749999999999 957479.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3840 5859 824.625 1 11.8962 1376980.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3903 5953 824.621 1 12.064233333333334 844321.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3972 6056 824.622 1 12.236766666666666 1531340.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4042 6156 824.627 1 12.407883333333332 1160550.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4108 6255 824.627 1 12.578399999999998 948795.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4176 6354 824.628 1 12.752916666666666 797786.0
1904 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4252 6464 824.625 1 12.942116666666667 837709.0
1907 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1925 3347 828.35 1 7.61475 563609.0
1907 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2015 3455 828.35 1 7.797433333333333 1349730.0
1907 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2112 3571 828.349 1 7.991283333333333 67589400.0
1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4122 6276 2494.7 3 12.616933333333332 2160650.0
1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4193 6380 2494.71 3 12.79895 2398110.0
1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4263 6479 2494.71 3 12.96885 3085080.0
1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4329 6575 2494.71 3 13.138933333333334 2483310.0
1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4463 6784 832.241 1 13.521033333333332 3218940.0
1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4515 6873 832.241 1 13.693216666666666 3294450.0
1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4572 6964 832.241 1 13.865133333333334 3829850.0
1909 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4634 7059 832.241 1 14.038499999999999 4011950.0
1911 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 563 1651 833.538 1 4.655233333333333 1205450.0
1911 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 672 1810 833.538 1 4.970116666666667 565856.0
1911 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 816 2002 833.536 1 5.316683333333333 1709190.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 746 1908 834.602 1 5.142799999999999 711998.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 814 2000 834.608 1 5.313233333333333 2110960.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 892 2101 834.602 1 5.4891499999999995 1902520.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 978 2205 834.603 1 5.6696 3088440.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1060 2305 834.602 1 5.8441833333333335 4137900.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1146 2409 834.602 1 6.0216 5637210.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1231 2511 834.601 1 6.192383333333334 6290700.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1317 2614 834.602 1 6.368966666666666 5796590.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1401 2715 834.602 1 6.5409999999999995 5245870.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1487 2819 834.601 1 6.717650000000001 4781920.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1573 2922 834.602 1 6.890983333333334 3373070.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1660 3027 834.602 1 7.06845 3301390.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1746 3131 834.603 1 7.2476666666666665 2459030.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1829 3232 834.6 1 7.419583333333334 3092490.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1914 3334 834.602 1 7.592633333333334 3361800.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1999 3436 834.602 1 7.765383333333333 3788770.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2085 3539 834.602 1 7.938716666666666 4662920.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2174 3646 834.602 1 8.117916666666666 6235980.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2259 3748 834.602 1 8.2897 7843960.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2345 3851 834.602 1 8.46195 8178600.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2434 3958 834.602 1 8.642183333333332 12004600.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2520 4061 834.601 1 8.814150000000001 13281600.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2609 4168 834.601 1 8.99375 14133400.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2694 4270 834.601 1 9.166283333333332 18769200.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2780 4374 834.601 1 9.342516666666667 25548200.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2866 4479 834.6 1 9.517750000000001 24546000.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2943 4578 834.601 1 9.68705 21288200.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3015 4677 834.6 1 9.856433333333333 21033300.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3088 4779 834.601 1 10.030133333333334 26778400.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3162 4880 834.601 1 10.200833333333332 29486900.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3236 4979 834.6 1 10.3698 31251400.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3313 5083 834.601 1 10.547983333333333 30312900.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3390 5185 834.601 1 10.720666666666666 33608800.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3466 5287 834.6 1 10.89235 35430900.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3529 5386 834.6 1 11.064266666666667 22531200.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3592 5482 834.6 1 11.23495 23772500.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3663 5583 834.6 1 11.41115 22424100.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3726 5683 834.6 1 11.585166666666668 15688400.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3786 5779 834.6 1 11.7588 27832100.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3850 5875 834.6 1 11.9276 13398100.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3916 5973 834.601 1 12.096983333333332 12131800.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3983 6074 834.6 1 12.2693 17109700.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4051 6173 834.6 1 12.439116666666667 12378100.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4120 6273 834.6 1 12.610716666666667 11396100.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4186 6370 834.601 1 12.78105 9864900.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4258 6472 834.601 1 12.955716666666666 10459000.0
1912 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4326 6569 834.601 1 13.127883333333333 8966020.0
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1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1379 2688 838.633 1 6.4938666666666665 737754.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1466 2793 838.633 1 6.6739500000000005 645706.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2485 4019 838.631 1 8.745233333333335 1017790.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2577 4129 838.629 1 8.931316666666667 1239680.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2667 4237 838.63 1 9.112083333333334 1640950.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2756 4345 838.633 1 9.293016666666666 1900740.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2871 4485 838.63 1 9.527766666666668 2025890.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2948 4585 838.631 1 9.6987 1927450.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3039 4709 838.631 1 9.909366666666667 2294250.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3111 4809 838.63 1 10.079983333333333 2522170.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3187 4913 838.631 1 10.259916666666667 2896260.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3270 5028 838.63 1 10.456616666666667 3105450.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3353 5133 838.63 1 10.632733333333334 3707590.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3426 5235 838.631 1 10.805 6277240.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3499 5336 838.63 1 10.9759 3512830.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3562 5437 838.631 1 11.154300000000001 2976410.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3628 5533 838.631 1 11.324366666666666 6880900.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3694 5632 838.631 1 11.496566666666666 3026510.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3755 5728 838.63 1 11.6655 2368700.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3817 5827 838.631 1 11.841783333333332 3910500.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3886 5927 838.63 1 12.018433333333332 2543480.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3956 6030 838.63 1 12.191933333333333 3573110.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4024 6130 838.63 1 12.362816666666667 3029480.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4093 6233 838.63 1 12.541166666666667 2127890.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4167 6337 838.63 1 12.721749999999998 2159190.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4230 6435 838.63 1 12.892116666666668 1607310.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4303 6534 838.63 1 13.06355 1225980.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4368 6635 838.63 1 13.246266666666665 1007200.0
1915 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4438 6751 838.631 1 13.461916666666667 664385.0
1919 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3667 5588 1681.33 2 11.419416666666667 1173950.0
1919 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4285 6507 1681.33 2 13.018133333333333 1165690.0
1919 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4639 7067 1681.33 2 14.052216666666668 1326630.0
1920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4008 6108 1682.34 2 12.324883333333334 949835.0
1920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4077 6210 1682.33 2 12.501399999999999 1128880.0
1920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4145 6309 1682.34 2 12.67455 1161380.0
1920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4210 6407 1682.34 2 12.845566666666667 1207370.0
1920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4349 6605 1682.33 2 13.191550000000001 1061280.0
1920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4412 6702 1682.33 2 13.365666666666668 1285880.0
1920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4468 6793 1682.33 2 13.538083333333333 1339650.0
1920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4521 6882 1682.33 2 13.70905 1389050.0
1920 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4579 6974 1682.34 2 13.882616666666667 1410090.0
1924 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3645 5554 842.663 1 11.358966666666667 661458.0
1924 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3711 5661 1684.32 2 11.546433333333333 522800.0
1924 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3772 5757 1684.33 2 11.719216666666666 647384.0
1924 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3874 5913 1684.34 2 11.993216666666665 796041.0
1926 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3170 4892 848.616 1 10.222916666666666 382261.0
1926 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3260 5015 848.622 1 10.435333333333334 526129.0
1926 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3397 5196 848.619 1 10.739849999999999 457136.0
1927 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3783 5774 1698.35 2 11.747883333333334 566398.0
1927 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3847 5870 1698.37 2 11.91755 1482380.0
1927 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4049 6169 1698.36 2 12.432683333333333 2196420.0
1927 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4118 6270 1698.36 2 12.605783333333333 2650760.0
1927 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4185 6368 1698.36 2 12.777783333333334 3051710.0
1927 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4256 6469 1698.36 2 12.950583333333332 2598890.0
1927 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4324 6566 1698.36 2 13.122733333333334 3414720.0
1927 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4384 6660 1698.36 2 13.29335 3817400.0
1927 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4439 6753 1698.36 2 13.46545 3894610.0
1927 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4550 6932 1698.36 2 13.806266666666666 3947320.0
1927 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4612 7026 1698.36 2 13.97765 4214120.0
1928 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3551 5422 1699.35 2 11.129683333333332 347608.0
1928 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3722 5678 1699.36 2 11.57675 804875.0
1928 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3913 5968 1699.36 2 12.088750000000001 2030830.0
1933 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2322 3823 856.38 1 8.414083333333334 7578020.0
1933 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2836 4442 856.38 1 9.455683333333333 331788000.0
1933 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2922 4548 856.382 1 9.633666666666667 1654760.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2699 4276 856.582 1 9.178033333333333 471388.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2786 4381 856.579 1 9.3546 529550.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2979 4628 856.58 1 9.772566666666668 803150.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3057 4733 856.581 1 9.950566666666667 468317.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3128 4833 856.582 1 10.121716666666666 572821.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3203 4934 856.582 1 10.294216666666667 910838.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3280 5041 856.576 1 10.477583333333333 535348.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3362 5145 856.581 1 10.651916666666667 786006.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3438 5249 856.582 1 10.827816666666667 4394540.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3509 5350 856.58 1 10.998383333333333 499744.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3569 5447 856.582 1 11.172366666666667 511720.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3638 5546 856.582 1 11.345816666666668 2306080.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3702 5645 856.581 1 11.519183333333332 559906.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3762 5740 856.583 1 11.689116666666667 440229.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3826 5839 856.582 1 11.862950000000001 1521900.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3963 6041 856.581 1 12.210866666666668 1486630.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4033 6142 856.583 1 12.382833333333334 1097500.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4168 6339 856.58 1 12.725033333333332 1007500.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4234 6440 856.583 1 12.900733333333333 691716.0
1934 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4309 6542 856.58 1 13.077233333333334 534377.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2490 4025 862.632 1 8.755166666666666 728404.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2585 4139 862.63 1 8.947983333333333 662300.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2688 4262 862.631 1 9.1532 827022.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2776 4369 862.631 1 9.33245 1089470.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2898 4518 862.633 1 9.582983333333335 1679020.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2973 4620 862.631 1 9.75925 1114300.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3047 4720 862.631 1 9.929116666666665 1339120.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3119 4821 862.631 1 10.102016666666666 1231790.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3197 4926 862.63 1 10.2812 1362860.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3269 5027 862.63 1 10.454866666666668 1571440.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3352 5132 862.63 1 10.630966666666666 1796060.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3427 5236 862.631 1 10.806766666666666 3233130.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3500 5337 862.632 1 10.97765 1590390.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3563 5438 862.629 1 11.15605 1205710.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3632 5538 862.629 1 11.332666666666666 2641150.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3697 5637 862.629 1 11.504666666666667 1287730.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3760 5737 862.631 1 11.684216666666666 1164840.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3825 5837 862.63 1 11.8598 1251860.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3906 5957 862.63 1 12.070783333333333 1074120.0
1948 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3974 6059 862.63 1 12.241583333333333 1224710.0
1949 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2102 3559 863.315 1 7.971983333333333 2607930.0
1949 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2241 3726 863.315 1 8.25155 1328750.0
1961 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4089 6227 1742.39 2 12.531316666666667 1402230.0
1961 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4222 6424 1742.39 2 12.873850000000001 1768170.0
1964 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4296 6523 1742.39 2 13.044983333333333 1533370.0
1964 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4531 6897 1742.39 2 13.73585 2175400.0
1976 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2077 3529 888.371 1 7.9205000000000005 7403170.0
1976 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2192 3667 888.371 1 8.15315 4959810.0
1976 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2541 4086 888.37 1 8.8579 2410650.0
1978 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3492 5326 1786.41 2 10.95915 973330.0
1978 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4039 6150 1786.41 2 12.396033333333332 3889310.0
1981 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3900 5947 1786.41 2 12.053516666666667 4336430.0
1981 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3968 6050 1786.41 2 12.225733333333332 2717710.0
1981 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4105 6251 1786.41 2 12.571783333333334 5153010.0
1981 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4242 6450 1786.41 2 12.917533333333333 6914110.0
1981 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4314 6550 1786.41 2 13.092099999999999 6927570.0
1981 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4374 6645 1786.41 2 13.266333333333334 7687390.0
1981 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4431 6738 1786.41 2 13.4367 7909130.0
1981 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4489 6828 1786.41 2 13.606066666666667 7566750.0
1981 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4540 6916 1786.41 2 13.776716666666665 8465750.0
1981 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4601 7009 1786.41 2 13.94805 7171230.0
1981 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4659 7103 1786.41 2 14.11895 8695180.0
1986 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2348 3854 903.488 1 8.467 446520.0
1986 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2766 4357 903.491 1 9.31245 226610.0
1992 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4268 6485 1830.44 2 12.979183333333333 2081420.0
1992 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4333 6582 1830.44 2 13.150733333333333 2164990.0
2018 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4244 6452 1888.48 2 12.920983333333334 762899.0
2018 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4542 6919 1888.48 2 13.78205 817492.0
2026 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 1916 3336 958.412 1 7.5961333333333325 2130000.0
2026 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2131 3594 958.413 1 8.030566666666667 4533610.0
2033 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4394 6675 1930.53 2 13.318999999999999 3839840.0
2033 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4450 6767 1930.53 2 13.489933333333333 4944320.0
2033 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4504 6856 1930.53 2 13.660383333333334 4307430.0
2033 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4559 6947 1930.53 2 13.83405 4591660.0
2049 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2287 3781 991.673 1 8.344583333333334 3192720.0
2049 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2556 4104 991.672 1 8.887849999999998 872032.0
2051 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4181 6362 1988.57 2 12.766516666666666 564035.0
2051 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4254 6466 1988.57 2 12.945549999999999 701373.0
2068 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4530 6895 2076.63 2 13.732149999999999 979230.0
2068 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4588 6986 2076.63 2 13.903516666666667 1232530.0
2072 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3613 5513 1054.29 1 11.292216666666667 817296.0
2072 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3683 5616 1054.3 1 11.47115 945265.0
2072 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3876 5915 1054.3 1 11.9967 1341000.0
2072 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3946 6016 1054.3 1 12.167399999999999 3304620.0
2072 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4016 6119 1054.3 1 12.344733333333332 3214720.0
2072 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4354 6613 1054.3 1 13.206183333333334 6111900.0
2072 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4584 6981 1054.3 1 13.8948 10989500.0
2073 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3747 5716 1055.3 1 11.645000000000001 1115150.0
2073 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3806 5812 1055.3 1 11.815866666666667 3062630.0
2073 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4083 6218 1055.3 1 12.5165 3785680.0
2073 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4151 6317 1055.3 1 12.688083333333333 6799590.0
2073 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4215 6415 1055.3 1 12.8586 6311340.0
2073 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4290 6515 1055.3 1 13.0313 8533350.0
2073 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4416 6708 1055.3 1 13.376116666666666 10395500.0
2073 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4472 6799 1055.3 1 13.548816666666665 12018200.0
2073 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4526 6889 1055.3 1 13.72145 13927600.0
2073 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4643 7074 1055.3 1 14.064316666666667 15445100.0
2074 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3598 5493 1056.29 1 11.25705 711454.0
2074 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3873 5911 1056.3 1 11.99005 1900900.0
2075 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4302 6532 2119.58 2 13.060166666666667 899191.0
2075 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4369 6636 2119.58 2 13.248050000000001 1050770.0
2075 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4442 6756 2119.58 2 13.470666666666666 1255840.0
2075 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4577 6971 2119.58 2 13.877383333333334 1584770.0
2079 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3624 5527 1070.85 1 11.315066666666667 658804.0
2079 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3781 5770 1070.86 1 11.741733333333334 538560.0
2079 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3954 6027 1070.86 1 12.187066666666668 568800.0
2107 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2382 3895 1239.89 1 8.53655 2353760.0
2107 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2567 4117 1239.89 1 8.909766666666666 630520.0
2108 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2278 3770 1253.91 1 8.326816666666666 1559330.0
2108 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2593 4148 1253.9 1 8.9627 936075.0
2109 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2484 4018 1267.92 1 8.743466666666666 1546150.0
2109 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2570 4121 1267.92 1 8.916416666666667 1905950.0
2109 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2884 4501 1267.92 1 9.554383333333334 1710540.0
2112 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2618 4178 1281.93 1 9.012433333333332 1521770.0
2112 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2713 4292 1281.94 1 9.205316666666667 1365630.0
2112 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2803 4401 1281.93 1 9.3883 2314640.0
2113 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2495 4031 1291.92 1 8.7653 1279170.0
2113 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2905 4527 1291.91 1 9.599333333333334 925073.0
2120 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 828 2018 1431.91 1 5.345683333333333 2570330.0
2120 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 956 2178 1431.91 1 5.623866666666667 3135330.0
2130 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3285 5047 1492.13 1 10.487816666666667 1190580.0
2130 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3444 5257 1492.13 1 10.842383333333334 1520320.0
2130 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3528 5384 1492.13 1 11.061083333333332 1367970.0
2130 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3589 5478 1492.12 1 11.228383333333333 1200010.0
2130 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3657 5575 1492.13 1 11.397333333333334 959097.0
2130 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3721 5676 1492.13 1 11.573566666666666 1028650.0
2130 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3794 5792 1492.13 1 11.781716666666666 855324.0
2130 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3926 5987 1492.13 1 12.120183333333333 978425.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2272 3763 1516.13 1 8.31485 1013040.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2450 3977 1516.13 1 8.6757 2009970.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2540 4085 1516.13 1 8.856133333333334 2398750.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2630 4193 1516.13 1 9.036933333333334 3186790.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2715 4295 1516.13 1 9.210316666666667 3972990.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2800 4398 1516.13 1 9.382900000000001 5455400.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2887 4505 1516.13 1 9.561233333333332 5741770.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2962 4606 1516.13 1 9.734333333333332 4367720.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3038 4708 1516.13 1 9.907616666666666 5487750.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3110 4808 1516.13 1 10.078216666666666 5547920.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3186 4912 1516.13 1 10.258166666666666 5860530.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3256 5010 1516.13 1 10.427066666666667 6074970.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3487 5319 1516.13 1 10.948183333333333 10055500.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3546 5416 1516.13 1 11.119683333333334 8906800.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3679 5611 1516.13 1 11.462633333333335 11263300.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3742 5710 1516.13 1 11.6347 12083600.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3801 5805 1516.13 1 11.804499999999999 12673600.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3868 5905 1516.13 1 11.979800000000001 11252000.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4073 6205 1516.13 1 12.492983333333333 6472330.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4143 6306 1516.13 1 12.668000000000001 4111700.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4208 6404 1516.13 1 12.84055 4161600.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4283 6505 1516.13 1 13.01465 2309640.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4346 6601 1516.13 1 13.1846 1767690.0
2132 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4410 6699 1516.13 1 13.3605 1088450.0
2133 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3412 5216 1517.14 1 10.7741 9812990.0
2133 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3612 5512 1517.14 1 11.290433333333334 20516700.0
2133 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3940 6007 1517.14 1 12.152733333333334 12944200.0
2136 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3253 5005 1530.15 1 10.417183333333332 994224.0
2136 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3367 5151 1530.16 1 10.662316666666667 1075750.0
2136 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3450 5265 1530.17 1 10.855483333333332 789085.0
2136 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3614 5514 1530.15 1 11.294066666666668 894768.0
2139 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2380 3893 1540.13 1 8.53305 1050670.0
2139 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2614 4174 1540.13 1 9.005533333333334 2340970.0
2140 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2312 3811 1542.14 1 8.3943 1272300.0
2140 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2476 4008 1542.15 1 8.726916666666666 2355950.0
2140 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2564 4114 1542.14 1 8.9045 3488340.0
2140 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2706 4284 1542.14 1 9.191699999999999 5079440.0
2140 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2797 4394 1542.14 1 9.376283333333333 6185540.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2273 3764 1544.16 1 8.316716666666666 1162950.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2399 3916 1544.16 1 8.571433333333333 1955110.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2649 4216 1544.16 1 9.0753 4180400.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2790 4386 1544.16 1 9.362699999999998 6367950.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2882 4499 1544.16 1 9.550816666666666 8716590.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2957 4599 1544.16 1 9.722766666666667 6428520.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3032 4700 1544.16 1 9.89435 8916070.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3105 4801 1544.16 1 10.066616666666667 8578580.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3181 4906 1544.16 1 10.246466666666667 10643400.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3254 5007 1544.16 1 10.42205 11352100.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3336 5112 1544.16 1 10.597766666666667 11988800.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3410 5213 1544.16 1 10.769083333333333 14785700.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3483 5314 1544.16 1 10.939783333333333 16392500.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3541 5410 1544.16 1 11.10955 13005500.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3609 5508 1544.16 1 11.283616666666667 17705800.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3678 5609 1544.16 1 11.459399999999999 14659400.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3740 5707 1544.16 1 11.62975 15697000.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3800 5803 1544.16 1 11.801266666666667 14176900.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3865 5901 1544.16 1 11.973099999999999 12439900.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3937 6003 1544.16 1 12.145999999999999 10885700.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4004 6103 1544.16 1 12.316416666666667 8742000.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4071 6202 1544.16 1 12.487933333333332 8602610.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4140 6302 1544.16 1 12.661216666666666 5210810.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4206 6400 1544.16 1 12.832249999999998 4655710.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4282 6503 1544.16 1 13.011166666666666 3345530.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4347 6602 1544.16 1 13.18645 2056630.0
2141 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4408 6697 1544.16 1 13.356783333333334 1135950.0
2142 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3807 5813 3107.29 2 11.8177 1132610.0
2142 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3888 5929 3107.28 2 12.02215 1043040.0
2143 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3243 4992 1554.16 1 10.394166666666667 983273.0
2143 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3344 5121 1554.16 1 10.613066666666667 1176550.0
2143 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3420 5227 1554.15 1 10.791683333333333 1166430.0
2143 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3494 5329 1554.16 1 10.96415 1279540.0
2143 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3556 5429 1554.15 1 11.141250000000001 1115310.0
2143 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3633 5539 1554.15 1 11.334516666666667 1112970.0
2144 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3070 4750 1558.18 1 9.978883333333332 1145940.0
2144 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3142 4852 1558.18 1 10.15295 964668.0
2144 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3219 4956 1558.18 1 10.330033333333335 1231560.0
2144 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3291 5055 1558.18 1 10.500983333333332 1439730.0
2144 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3372 5158 1558.18 1 10.675433333333332 1386860.0
2144 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3447 5261 1558.18 1 10.848933333333333 1797590.0
2144 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3514 5361 1558.18 1 11.019516666666668 1663460.0
2144 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3579 5460 1558.18 1 11.194766666666668 1325080.0
2144 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3650 5561 1558.18 1 11.369866666666667 1259930.0
2144 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3779 5767 1558.18 1 11.736866666666666 1046990.0
2144 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3849 5873 1558.18 1 11.9244 1151510.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2433 3956 1568.16 1 8.638916666666667 1858890.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2522 4063 1568.16 1 8.8177 2513470.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2610 4169 1568.16 1 8.9956 3073520.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2695 4271 1568.16 1 9.16815 4417360.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2781 4375 1568.16 1 9.344366666666668 6653050.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2867 4480 1568.16 1 9.519616666666668 7485330.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2945 4581 1568.16 1 9.692133333333334 5811590.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3019 4682 1568.16 1 9.864766666666666 7129240.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3092 4784 1568.16 1 10.038549999999999 7980120.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3164 4884 1568.16 1 10.208466666666668 9484650.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3238 4983 1568.16 1 10.377383333333334 9552430.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3315 5085 1568.16 1 10.551683333333333 10259000.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3392 5187 1568.16 1 10.724366666666667 12239000.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3471 5293 1568.16 1 10.90255 11172100.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3532 5394 1568.16 1 11.080183333333334 8439660.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3600 5496 1568.16 1 11.263200000000001 10085400.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3714 5665 1568.16 1 11.553083333333332 6630640.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3784 5776 1568.16 1 11.752366666666667 5728650.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4013 6115 1568.16 1 12.336533333333334 3374320.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4146 6310 1568.16 1 12.6764 2669240.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4232 6437 1568.16 1 12.895716666666667 1806650.0
2145 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4312 6547 1568.16 1 13.087 1193970.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3314 5084 1570.17 1 10.549833333333334 11964200.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3391 5186 1570.17 1 10.722516666666667 14474000.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3469 5291 1570.17 1 10.898966666666666 13621300.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3530 5389 1570.17 1 11.06995 13854400.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3594 5488 1570.18 1 11.247366666666666 11769400.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3669 5594 1570.17 1 11.43085 10914600.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3773 5759 1570.18 1 11.72245 9149550.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3848 5872 1570.18 1 11.92255 9186540.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3914 5970 1570.18 1 12.092016666666666 7722700.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3981 6071 1570.17 1 12.264416666666667 5826740.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4079 6213 1570.18 1 12.508000000000001 4920660.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4211 6409 1570.18 1 12.848966666666666 2770520.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4305 6537 1570.18 1 13.068766666666667 1685290.0
2146 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4371 6641 1570.17 1 13.259416666666668 1211770.0
2147 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3350 5129 1578.16 1 10.626133333333334 1052530.0
2147 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3618 5519 1578.16 1 11.302516666666666 1070680.0
2148 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3423 5231 1579.15 1 10.798516666666666 1354270.0
2148 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3505 5344 1579.16 1 10.989066666666668 1375240.0
2149 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3284 5046 1580.17 1 10.485966666666666 1151590.0
2149 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3587 5473 1580.16 1 11.219366666666668 1180100.0
2150 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3112 4810 1582.18 1 10.081833333333332 1013510.0
2150 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3216 4952 1582.18 1 10.323416666666667 1205370.0
2150 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3366 5150 1582.18 1 10.660466666666668 1237250.0
2150 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3501 5338 1582.18 1 10.9795 1172650.0
2152 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2438 3962 1592.16 1 8.649049999999999 1211850.0
2152 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2530 4073 1592.16 1 8.834533333333333 1492230.0
2152 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2620 4181 1592.17 1 9.017416666666666 2337280.0
2152 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2708 4286 1592.16 1 9.195233333333334 2903600.0
2152 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2802 4400 1592.16 1 9.386483333333333 4064350.0
2152 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2888 4506 1592.16 1 9.563099999999999 4572240.0
2152 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2983 4633 1592.16 1 9.780933333333333 4173850.0
2152 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3060 4737 1592.16 1 9.957500000000001 5146020.0
2152 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3173 4896 1592.16 1 10.229733333333334 6073680.0
2152 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3969 6051 1592.17 1 12.227599999999999 1475630.0
2152 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4266 6482 1592.17 1 12.974116666666667 988225.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2400 3917 1594.18 1 8.5733 1140300.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2524 4066 1594.17 1 8.8227 1805590.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2704 4282 1594.17 1 9.188116666666668 3436730.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2796 4393 1594.17 1 9.374433333333334 4452510.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2963 4607 1594.17 1 9.7362 4838070.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3058 4735 1594.18 1 9.953883333333332 6398830.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3130 4836 1594.18 1 10.126716666666665 7705370.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3245 4995 1594.18 1 10.399216666666666 7747520.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3365 5149 1594.18 1 10.658616666666667 8066140.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3610 5509 1594.17 1 11.285483333333334 5651980.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3759 5735 1594.18 1 11.67975 3622790.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3845 5867 1594.18 1 11.912666666666667 3395380.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3918 5976 1594.18 1 12.101966666666668 3255410.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4044 6160 1594.18 1 12.41565 2295000.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4110 6258 1594.18 1 12.583499999999999 1895890.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4178 6357 1594.18 1 12.758199999999999 1412010.0
2153 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4260 6474 1594.18 1 12.959283333333333 1114270.0
2154 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3043 4714 1596.19 1 9.917766666666667 5210850.0
2154 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3326 5099 1596.19 1 10.574733333333334 9911700.0
2154 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3440 5252 1596.19 1 10.832683333333334 10765600.0
2154 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3511 5354 1596.19 1 11.00635 8082290.0
2154 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3572 5451 1596.19 1 11.179033333333333 6469610.0
2154 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3680 5612 1596.19 1 11.4645 4542180.0
2154 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3743 5711 1596.19 1 11.636566666666665 4833400.0
2154 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3821 5832 1596.19 1 11.850349999999999 4410560.0
2154 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3910 5963 1596.19 1 12.080716666666666 3904380.0
2154 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3984 6076 1596.19 1 12.272583333333333 2222130.0
2154 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4177 6356 1596.19 1 12.756333333333334 1345220.0
2155 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2658 4226 1618.18 1 9.09215 1076680.0
2155 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2747 4334 1618.18 1 9.274633333333332 1760390.0
2155 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2901 4522 1618.17 1 9.589666666666666 2362400.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2582 4135 1620.19 1 8.941433333333332 1142830.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2834 4439 1620.19 1 9.452050000000002 2406250.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2976 4624 1620.19 1 9.766 2179600.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3049 4723 1620.19 1 9.9341 3540600.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3122 4825 1620.19 1 10.108666666666666 3924380.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3196 4925 1620.19 1 10.27945 4440870.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3268 5026 1620.19 1 10.453116666666666 5580440.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3349 5128 1620.19 1 10.624283333333333 5349410.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3422 5230 1620.19 1 10.796666666666665 6174160.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3497 5333 1620.19 1 10.9709 4844830.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3559 5433 1620.19 1 11.147933333333333 3202430.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3630 5535 1620.19 1 11.3279 2505100.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3695 5634 1620.19 1 11.49985 1726870.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3757 5731 1620.2 1 11.6721 2029700.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3818 5828 1620.19 1 11.84365 1618090.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3887 5928 1620.2 1 12.020299999999999 1587210.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3958 6032 1620.2 1 12.195533333333334 1144470.0
2156 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 4029 6136 1620.2 1 12.372966666666667 1258240.0
2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 2886 4503 1644.2 1 9.557983333333334 1221200.0
2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3026 4691 1644.19 1 9.87975 1077750.0
2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3099 4793 1644.19 1 10.053466666666667 1284610.0
2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3172 4895 1644.19 1 10.227866666666667 1717810.0
2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3247 4997 1644.19 1 10.40275 1750410.0
2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3332 5107 1644.2 1 10.58935 1639190.0
2158 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3482 5312 1644.19 1 10.936533333333333 1593230.0
2159 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3409 5211 1645.2 1 10.765816666666666 2169500.0
2159 input_spectra/Prod4_s_erythr_EE_YMG_1week.mzML 3616 5517 1645.19 1 11.299000000000001 1393680.0
nf_output/clustering/clustersummary.tsv 0000644 0000000 0000000 00000063121 14572074175 017632 0 ustar root root cluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean
1 2 200.098 1 200.098 1342610.0 6.17945
2 2 200.164 1 200.164 886442.0 7.812875
8 2 202.086 1 202.086 1611100.0 5.422058333333333
9 2 202.086 1 202.086 1283770.0 3.477733333333333
17 3 203.179 1 203.179 2886840.0 5.818833333333333
22 2 205.097 1 205.097 1658320.0 2.98495
25 4 205.195 1 205.195 12510900.0 9.63645
27 4 206.081 1 206.081 3559210.0 2.7198
29 3 207.032 1 207.032 1561760.0 15.663394444444444
30 2 207.073 1 207.073 2539180.0 4.891824999999999
31 11 207.159 1 207.159 8632600.0 4.361145454545454
36 3 208.944 1 208.944 1539620.0 0.8184238333333332
42 7 211.087 1 211.087 115252000.0 6.8555738095238095
43 11 211.142 1 211.142 133008000.0 4.210752878787879
44 2 211.133 1 211.133 5312600.0 6.14375
46 2 212.164 1 212.164 7222910.0 7.708258333333333
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1605 3 636.557 1 636.557 1493160.0 11.513361111111111
1609 2 639.423 1 639.423 16254700.0 8.858374999999999
1616 2 644.494 1 644.494 744910.0 9.964266666666667
1630 4 1948.56 3 650.185 13779900.0 13.738829166666667
1631 2 650.297 1 650.297 4107890.0 6.525433333333334
1632 3 1949.55 3 650.516 6400080.0 12.608905555555557
1634 2 652.275 1 652.275 2371090.0 5.825308333333333
1640 2 655.418 1 655.418 3377270.0 8.078816666666667
1642 2 657.245 1 657.245 2010850.0 5.399091666666667
1653 7 660.614 1 660.614 6531530.0 13.391880952380953
1662 3 1993.56 3 665.185 5858690.0 13.280388888888888
1668 2 666.293 1 666.293 3520770.0 6.334866666666667
1669 2 666.604 1 666.604 843479.0 11.954716666666666
1675 3 2005.6 3 669.199 3290270.0 13.87656111111111
1679 2 672.417 1 672.417 9369740.0 8.272158333333334
1682 2 673.416 1 673.416 4220660.0 7.129808333333333
1691 3 2038.59 3 680.195 3010450.0 13.758049999999999
1702 2 682.25 1 682.25 44061300.0 5.973208333333333
1713 2 684.269 1 684.269 4144990.0 6.227808333333334
1714 2 684.432 1 684.432 1218340.0 5.257825
1716 2 686.433 1 686.433 6996520.0 8.72325
1723 7 692.522 1 692.522 2487150.0 10.459776190476191
1734 3 694.286 1 694.286 6408110.0 7.103327777777778
1736 2 696.265 1 696.265 4764110.0 6.344849999999999
1737 2 696.266 1 696.266 828267.0 5.414508333333334
1742 3 698.448 1 698.448 2100720.0 5.544427777777777
1744 8 2093.65 3 698.549 15821600.0 13.286791666666666
1751 6 702.443 1 702.443 9554700.0 5.226233333333333
1753 29 703.575 1 703.575 73203200.0 8.583022413793103
1757 5 705.593 1 705.593 4694910.0 12.56235
1760 2 706.54 1 706.54 849144.0 10.603066666666667
1770 2 713.27 1 713.27 4022480.0 6.6742
1771 5 713.416 1 713.416 3592590.0 7.8405933333333335
1772 3 2138.68 3 713.559 3065890.0 13.647333333333334
1773 2 2138.68 3 713.56 1845530.0 13.204683333333334
1776 10 716.458 1 716.458 967104000.0 5.458508333333333
1778 2 717.52 1 717.52 3330270.0 9.573816666666668
1779 4 719.574 1 719.574 5320640.0 11.577358333333333
1781 2 720.455 1 720.455 1539770.0 4.354491666666666
1782 18 720.592 1 720.592 23295100.0 10.777441666666668
1783 2 721.589 1 721.589 3450340.0 11.106616666666667
1790 2 730.474 1 730.474 2760700.0 5.5075666666666665
1792 2 732.453 1 732.453 10278900.0 5.726566666666667
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1796 7 734.468 1 734.468 199096000.0 5.0023285714285715
1797 31 734.569 1 734.569 108116000.0 10.447755913978494
1801 3 738.44 1 738.44 5184300.0 5.303611111111111
1803 4 739.504 1 739.504 1882660.0 13.857695833333333
1806 6 742.456 1 742.456 16898700.0 6.185113888888889
1807 2 742.544 1 742.544 848955.0 12.532291666666666
1809 2 745.319 1 745.319 3342360.0 6.356566666666667
1811 2 746.451 1 746.451 1522340.0 4.866091666666667
1813 7 746.568 1 746.568 8548800.0 9.70117619047619
1814 18 746.607 1 746.607 18402700.0 10.975703703703704
1815 2 2239.74 3 747.248 1390070.0 13.340824999999999
1817 4 2240.76 3 747.585 3061230.0 13.513575
1819 2 748.448 1 748.448 25662300.0 4.538625
1820 3 748.485 1 748.485 5281160.0 5.132650000000001
1821 2 748.58 1 748.58 2719740.0 10.635308333333334
1830 2 756.553 1 756.553 1531620.0 12.53465
1831 55 758.57 1 758.57 3877040000.0 9.268809090909091
1833 3 760.465 1 760.465 190893000.0 5.236483333333333
1835 2 762.595 1 762.595 35663600.0 10.923658333333332
1836 2 763.598 1 763.598 8924840.0 12.400300000000001
1839 28 768.549 1 768.549 51940500.0 9.591193452380951
1840 5 1538.1 2 769.55 6025980.0 12.645043333333334
1844 43 772.583 1 772.583 102837000.0 10.115231395348838
1852 2 777.281 1 777.281 2905410.0 10.4425
1856 15 780.552 1 780.552 184412000.0 12.52808
1858 2 780.552 1 780.552 3737350.0 13.697483333333334
1861 33 782.57 1 782.57 619233000.0 7.392126262626263
1863 54 786.6 1 786.6 2061520000.0 9.330505864197532
1865 3 789.616 1 789.616 70661000.0 11.843022222222222
1869 12 792.553 1 792.553 9971670.0 7.146593055555556
1871 2 794.602 1 794.602 1294350.0 11.595225
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1885 7 808.585 1 808.585 13519000.0 5.991038095238095
1887 43 810.6 1 810.6 1232600000.0 10.219394186046511
1888 11 812.615 1 812.615 42766100.0 6.386169696969697
1890 2 815.633 1 815.633 3086400.0 13.121391666666668
1897 13 820.583 1 820.583 25971500.0 10.315010256410257
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1904 20 824.623 1 824.623 23121100.0 11.226635833333333
1907 3 828.349 1 828.349 69502700.0 7.801155555555556
1909 8 2494.71 3 832.236 24482300.0 13.33019375
1911 3 833.537 1 833.537 3480500.0 4.980677777777777
1912 47 834.601 1 834.601 631428000.0 9.151875177304964
1915 30 838.631 1 838.631 73180200.0 10.662172777777778
1919 3 1681.33 2 841.164 3666280.0 12.829922222222223
1920 9 1682.33 2 841.667 10933400.0 13.114818518518518
1924 4 842.668 1 842.668 2627680.0 11.654458333333332
1926 3 848.619 1 848.619 1365530.0 10.466033333333334
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1928 3 1699.36 2 850.179 3183310.0 11.598394444444445
1933 3 856.38 1 856.38 341021000.0 9.167811111111112
1934 20 856.581 1 856.581 20129300.0 11.125676666666667
1948 20 862.631 1 862.631 28075400.0 10.528169166666666
1949 2 863.315 1 863.315 3936680.0 8.111766666666666
1961 2 1742.39 2 871.693 3170400.0 12.702583333333333
1964 2 1742.39 2 871.693 3708770.0 13.390416666666667
1976 3 888.371 1 888.371 14773600.0 8.310516666666667
1978 2 1786.41 2 893.704 4862640.0 11.677591666666665
1981 11 1786.41 2 893.706 73544300.0 13.18304393939394
1986 2 903.489 1 903.489 673131.0 8.889725
1992 2 1830.44 2 915.719 4246410.0 13.064958333333333
2018 2 1888.48 2 944.741 1580390.0 13.351516666666667
2026 2 958.413 1 958.413 6663610.0 7.81335
2033 4 1930.53 2 965.764 17683200.0 13.575841666666665
2049 2 991.673 1 991.673 4064750.0 8.616216666666666
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2068 2 2076.63 2 1038.81 2211760.0 13.817833333333333
2072 7 1054.3 1 1054.3 26724400.0 12.33902619047619
2073 10 1055.3 1 1055.3 81394100.0 12.926605
2074 2 1056.3 1 1056.3 2612350.0 11.62355
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2107 2 1239.89 1 1239.89 2984280.0 8.723158333333334
2108 2 1253.9 1 1253.9 2495410.0 8.644758333333332
2109 3 1267.92 1 1267.92 5162630.0 9.071422222222223
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2113 2 1291.92 1 1291.92 2204240.0 9.182316666666667
2120 2 1431.91 1 1431.91 5705660.0 5.484775
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2132 24 1516.13 1 1516.13 137264000.0 10.831427083333333
2133 3 1517.14 1 1517.14 43273900.0 11.405755555555556
2136 4 1530.16 1 1530.16 3753830.0 10.8072625
2139 2 1540.13 1 1540.13 3391640.0 8.769291666666668
2140 5 1542.14 1 1542.14 18381600.0 8.91874
2141 27 1544.16 1 1544.16 243788000.0 11.066324074074075
2142 2 3107.28 2 1554.14 2175640.0 11.919925
2143 6 1554.16 1 1554.16 6834080.0 10.873138888888889
2144 11 1558.18 1 1558.18 14413300.0 10.884784848484848
2145 22 1568.16 1 1568.16 139558000.0 10.613124242424242
2146 14 1570.18 1 1570.18 119072000.0 11.829004761904761
2147 2 1578.16 1 1578.16 2123210.0 10.964324999999999
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2149 2 1580.17 1 1580.17 2331690.0 10.852666666666668
2150 4 1582.18 1 1582.18 4628780.0 10.511304166666667
2152 11 1592.16 1 1592.16 34438900.0 9.983245454545454
2153 17 1594.18 1 1594.18 68233800.0 10.854687254901961
2154 11 1596.19 1 1596.19 61697900.0 11.415601515151515
2155 3 1618.17 1 1618.17 5199470.0 9.318816666666665
2156 18 1620.19 1 1620.19 54655500.0 10.85593888888889
2158 7 1644.19 1 1644.19 10284200.0 10.235385714285714
2159 2 1645.2 1 1645.2 3563180.0 11.032408333333333
nf_output/temp_pairs/ 0000755 0000000 0000000 00000000000 14572074201 013744 5 ustar root root nf_output/temp_pairs/0.params_aligns.tsv 0000644 0000000 0000000 00000132125 14572074201 017464 0 ustar root root CLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3
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1001 1004 -2.016 0.000 0.7872 0.5464 1
1001 1043 -24.000 0.000 0.8246 0.6743 1
1001 1181 386.190 0.000 0.7351 0.4917 1
1001 1254 358.158 0.000 0.7518 0.4917 1
1004 1043 -21.984 0.000 0.7762 0.5725 1
1022 1424 -118.063 0.000 0.8272 0.6272 1
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1192 1835 -280.271 0.000 0.8482 0.6099 1
1192 1844 -290.259 0.000 0.9129 0.7868 1
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1192 1863 -304.276 0.000 0.9112 0.8196 1
1192 1871 -312.278 0.000 0.8188 0.6378 1
1192 1875 -314.262 0.000 0.8912 0.7064 1
1192 1878 -318.291 0.000 0.9097 0.8219 1
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1192 1887 -328.276 0.000 0.9160 0.8207 1
1192 1888 -330.291 0.000 0.9042 0.7503 1
1192 1890 -333.309 0.000 0.7768 0.5848 1
1192 1897 -338.259 0.000 0.9105 0.7516 1
1192 1904 -342.299 0.000 0.8943 0.7226 1
1192 1912 -352.277 0.000 0.9199 0.8207 1
1192 1915 -356.307 0.000 0.8864 0.7438 1
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1227 1319 -28.031 0.000 0.8107 0.7437 1
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1227 1371 -42.048 0.000 0.7654 0.6985 1
1227 1723 -196.182 0.000 0.7408 0.6197 1
1234 1275 -14.016 0.000 0.8143 0.6440 1
1234 1295 -18.010 0.000 0.7594 0.7038 1
1242 1337 -30.010 0.000 0.7941 0.7232 1
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1260 1313 -14.015 0.000 0.9518 0.7231 1
1260 1319 -16.031 0.000 0.8910 0.6721 1
1260 1370 -30.010 0.000 0.8201 0.6868 1
1260 1371 -30.048 0.000 0.8089 0.5388 1
1260 1412 -44.026 0.000 0.7347 0.5113 1
1260 1753 -195.235 0.000 0.8271 0.7343 1
1260 1782 -212.252 0.000 0.8069 0.7066 1
1260 1795 -224.213 0.000 0.8203 0.7035 1
1260 1797 -226.229 0.000 0.8049 0.7066 1
1260 1813 -238.228 0.000 0.8149 0.7035 1
1260 1814 -238.267 0.000 0.8156 0.7035 1
1260 1831 -250.230 0.000 0.8219 0.7200 1
1260 1835 -254.255 0.000 0.7604 0.6374 1
1260 1844 -264.243 0.000 0.8207 0.7343 1
1260 1861 -274.230 0.000 0.8237 0.7508 1
1260 1863 -278.260 0.000 0.8164 0.7508 1
1260 1865 -281.276 0.000 0.7456 0.6572 1
1260 1874 -288.180 0.000 0.7175 0.5082 1
1260 1875 -288.246 0.000 0.7918 0.7200 1
1260 1878 -292.275 0.000 0.8137 0.7200 1
1260 1885 -300.245 0.000 0.8112 0.7343 1
1260 1887 -302.260 0.000 0.8215 0.7200 1
1260 1888 -304.275 0.000 0.8088 0.7035 1
1260 1897 -312.243 0.000 0.8145 0.7035 1
1260 1904 -316.283 0.000 0.8022 0.7035 1
1260 1912 -326.261 0.000 0.8253 0.7200 1
1260 1915 -330.291 0.000 0.7911 0.7035 1
1260 1926 -340.279 0.000 0.7423 0.5113 1
1260 1948 -354.291 0.000 0.8270 0.7343 1
1260 2049 -483.333 0.000 0.8651 0.5924 1
1265 1313 -11.999 0.000 0.7400 0.5691 1
1265 1319 -14.015 0.000 0.8738 0.7604 1
1265 1370 -27.994 0.000 0.7948 0.6918 1
1265 1371 -28.032 0.000 0.8205 0.7010 1
1300 1702 -162.053 0.000 0.7262 0.6470 1
1313 1319 -2.016 0.000 0.9062 0.6721 1
1313 1370 -15.995 0.000 0.8265 0.6988 1
1313 1371 -16.033 0.000 0.8277 0.5388 1
1313 1412 -30.011 0.000 0.7506 0.5950 1
1313 1753 -181.220 0.000 0.8344 0.8092 1
1313 1782 -198.237 0.000 0.8020 0.7531 1
1313 1795 -210.198 0.000 0.8247 0.7708 1
1313 1797 -212.214 0.000 0.8174 0.8092 1
1313 1813 -224.213 0.000 0.8195 0.7423 1
1313 1814 -224.252 0.000 0.8242 0.7708 1
1313 1831 -236.215 0.000 0.8231 0.7909 1
1313 1835 -240.240 0.000 0.7610 0.6099 1
1313 1844 -250.228 0.000 0.8286 0.8092 1
1313 1861 -260.215 0.000 0.8246 0.8293 1
1313 1863 -264.245 0.000 0.8163 0.8203 1
1313 1875 -274.231 0.000 0.7979 0.6887 1
1313 1878 -278.260 0.000 0.8191 0.7909 1
1313 1885 -286.230 0.000 0.8194 0.7139 1
1313 1887 -288.245 0.000 0.8214 0.7909 1
1313 1888 -290.260 0.000 0.8101 0.7503 1
1313 1897 -298.228 0.000 0.8145 0.7226 1
1313 1904 -302.268 0.000 0.8078 0.7226 1
1313 1912 -312.246 0.000 0.8256 0.7909 1
1313 1915 -316.276 0.000 0.8006 0.7438 1
1313 1948 -340.276 0.000 0.8264 0.7708 1
1319 1322 -1.979 0.000 0.7363 0.6067 1
1319 1370 -13.979 0.000 0.8765 0.7227 1
1319 1371 -14.017 0.000 0.8550 0.6191 1
1319 1412 -27.995 0.000 0.7206 0.4897 1
1319 1753 -179.204 0.000 0.8024 0.6782 1
1319 1760 -182.169 0.000 0.7245 0.4838 1
1319 1782 -196.221 0.000 0.7920 0.6794 1
1319 1795 -208.182 0.000 0.7910 0.6296 1
1319 1797 -210.198 0.000 0.7863 0.7020 1
1319 1813 -222.197 0.000 0.7879 0.6296 1
1319 1814 -222.236 0.000 0.7981 0.6794 1
1319 1821 -224.209 0.000 0.7407 0.5364 1
1319 1831 -234.199 0.000 0.7868 0.6223 1
1319 1835 -238.224 0.000 0.7752 0.6980 1
1319 1844 -248.212 0.000 0.7953 0.6794 1
1319 1861 -258.199 0.000 0.7890 0.6721 1
1319 1863 -262.229 0.000 0.7942 0.7189 1
1319 1865 -265.245 0.000 0.7575 0.6719 1
1319 1871 -270.231 0.000 0.7191 0.4897 1
1319 1874 -272.149 0.000 0.7007 0.4897 1
1319 1875 -272.215 0.000 0.7791 0.6963 1
1319 1878 -276.244 0.000 0.7969 0.6963 1
1319 1885 -284.214 0.000 0.7878 0.6711 1
1319 1887 -286.229 0.000 0.7949 0.6690 1
1319 1888 -288.244 0.000 0.7913 0.7020 1
1319 1897 -296.212 0.000 0.7917 0.6794 1
1319 1904 -300.252 0.000 0.7857 0.6920 1
1319 1912 -310.230 0.000 0.7915 0.6721 1
1319 1915 -314.260 0.000 0.7965 0.7994 1
1319 1926 -324.248 0.000 0.7366 0.4897 1
1319 1948 -338.260 0.000 0.8068 0.6794 1
1319 2112 -757.563 0.000 0.7713 0.5570 1
1319 2130 -967.760 0.000 0.7223 0.5570 1
1337 1386 -14.016 0.000 0.8861 0.7153 1
1339 1387 -14.016 0.000 0.8399 0.5958 1
1361 1407 -15.995 0.000 0.7702 0.6129 1
1361 1702 -146.022 0.000 0.7777 0.5652 1
1361 1736 -160.037 0.000 0.7043 0.4605 1
1361 2026 -422.185 0.000 0.7524 0.5329 1
1370 1371 -0.038 0.000 0.8437 0.6554 1
1370 1753 -165.225 0.000 0.8829 0.6988 1
1370 1782 -182.242 0.000 0.8805 0.6988 1
1370 1797 -196.219 0.000 0.8604 0.6988 1
1370 1844 -234.233 0.000 0.8723 0.6988 1
1370 1861 -244.220 0.000 0.8694 0.6988 1
1370 1863 -248.250 0.000 0.8616 0.6988 1
1370 1875 -258.236 0.000 0.8523 0.6683 1
1370 1878 -262.265 0.000 0.8700 0.6988 1
1370 1885 -270.235 0.000 0.8556 0.6728 1
1370 1912 -296.251 0.000 0.8661 0.6853 1
1370 1948 -324.281 0.000 0.8785 0.6988 1
1371 1753 -165.187 0.000 0.7221 0.5388 1
1371 1782 -182.204 0.000 0.7076 0.5388 1
1371 1795 -194.165 0.000 0.7141 0.5142 1
1371 1797 -196.181 0.000 0.7081 0.5388 1
1371 1813 -208.180 0.000 0.7095 0.5142 1
1371 1814 -208.219 0.000 0.7136 0.5142 1
1371 1831 -220.182 0.000 0.7123 0.5142 1
1371 1844 -234.195 0.000 0.7174 0.5388 1
1371 1861 -244.182 0.000 0.7124 0.5388 1
1371 1863 -248.212 0.000 0.7063 0.5388 1
1371 1878 -262.227 0.000 0.7151 0.5388 1
1371 1885 -270.197 0.000 0.7100 0.5388 1
1371 1887 -272.212 0.000 0.7097 0.5142 1
1371 1888 -274.227 0.000 0.7017 0.5142 1
1371 1897 -282.195 0.000 0.7127 0.5431 1
1371 1912 -296.213 0.000 0.7123 0.5142 1
1371 1948 -324.243 0.000 0.7247 0.5388 1
1371 2049 -453.285 0.000 0.7864 0.5159 1
1374 1430 -18.010 0.000 0.9374 0.7626 1
1374 1477 -36.020 0.000 0.8907 0.6675 1
1374 1742 -158.094 0.000 0.7629 0.5418 1
1374 1776 -176.104 0.000 0.8097 0.5735 1
1374 1781 -180.101 0.000 0.8330 0.5817 1
1374 1790 -190.120 0.000 0.7452 0.5524 1
1374 1796 -194.114 0.000 0.7661 0.5452 1
1374 1806 -202.102 0.000 0.7088 0.5028 1
1374 1819 -208.094 0.000 0.9042 0.6908 1
1374 1820 -208.131 0.000 0.7888 0.5980 1
1376 1454 -28.031 0.000 0.8826 0.7489 1
1381 1430 -14.015 0.000 0.9202 0.7422 1
1394 1407 -3.994 0.000 0.7790 0.6414 1
1407 1417 -2.016 0.000 0.7121 0.5721 1
1407 1448 -14.016 0.000 0.8216 0.7396 1
1407 1453 -15.995 0.000 0.8308 0.7457 1
1407 1484 -28.031 0.000 0.7890 0.6549 1
1407 1487 -30.011 0.000 0.7819 0.7188 1
1407 1702 -130.027 0.000 0.7169 0.5292 1
1407 1736 -144.042 0.000 0.7852 0.6142 1
1407 2026 -406.190 0.000 0.7018 0.4922 1
1412 1753 -151.209 0.000 0.9412 0.6889 1
1412 1782 -168.226 0.000 0.9327 0.6889 1
1412 1797 -182.203 0.000 0.9354 0.6889 1
1412 1814 -194.241 0.000 0.9423 0.7236 1
1412 1821 -196.214 0.000 0.9033 0.6792 1
1412 1844 -220.217 0.000 0.9417 0.6889 1
1412 1861 -230.204 0.000 0.9364 0.6889 1
1412 1863 -234.234 0.000 0.9274 0.6889 1
1412 1871 -242.236 0.000 0.8839 0.6889 1
1412 1874 -244.154 0.000 0.8752 0.6259 1
1412 1875 -244.220 0.000 0.9180 0.6757 1
1412 1878 -248.249 0.000 0.9361 0.6889 1
1412 1885 -256.219 0.000 0.9240 0.6764 1
1412 1897 -268.217 0.000 0.9277 0.6889 1
1412 1904 -272.257 0.000 0.9271 0.6889 1
1412 1912 -282.235 0.000 0.9348 0.6889 1
1412 1915 -286.265 0.000 0.9233 0.6889 1
1412 1926 -296.253 0.000 0.9060 0.6845 1
1412 1948 -310.265 0.000 0.9422 0.6889 1
1417 1453 -13.979 0.000 0.7114 0.6152 1
1424 1506 -28.030 0.000 0.8790 0.7601 1
1424 1616 -88.052 0.000 0.8513 0.6345 1
1430 1477 -18.010 0.000 0.9092 0.7116 1
1430 1742 -140.084 0.000 0.7686 0.5418 1
1430 1776 -158.094 0.000 0.8133 0.6028 1
1430 1790 -172.110 0.000 0.7544 0.5524 1
1430 1796 -176.104 0.000 0.7712 0.5562 1
1430 1806 -184.092 0.000 0.7056 0.4803 1
1430 1819 -190.084 0.000 0.8997 0.6760 1
1430 1820 -190.121 0.000 0.7869 0.5850 1
1430 1833 -202.101 0.000 0.7039 0.4865 1
1448 1484 -14.015 0.000 0.8994 0.8281 1
1448 1487 -15.995 0.000 0.8097 0.6555 1
1448 1736 -130.026 0.000 0.7969 0.6602 1
1453 1487 -14.016 0.000 0.7532 0.5657 1
1477 1776 -140.084 0.000 0.7758 0.5564 1
1477 1796 -158.094 0.000 0.7551 0.5591 1
1477 1819 -172.074 0.000 0.8870 0.7067 1
1477 1820 -172.111 0.000 0.7781 0.6013 1
1506 1616 -60.022 0.000 0.7909 0.6345 1
1525 1559 -14.016 0.000 0.7185 0.5521 1
1559 1586 -14.015 0.000 0.7017 0.5248 1
1601 1631 -14.016 0.000 0.7100 0.6408 1
1609 1640 -15.995 0.000 0.8114 0.6573 1
1630 1632 -0.993 0.000 0.7082 0.4875 1
1634 1668 -14.018 0.000 0.8409 0.7216 1
1679 1716 -14.016 0.000 0.8132 0.6862 1
1702 1736 -14.015 0.000 0.7251 0.5098 1
1714 1751 -18.011 0.000 0.8097 0.5851 1
1723 1839 -76.027 0.000 0.7446 0.5885 1
1723 1861 -90.048 0.000 0.7133 0.4451 1
1723 1871 -102.080 0.000 0.7462 0.4793 1
1723 1875 -104.064 0.000 0.7281 0.4783 1
1723 1897 -128.061 0.000 0.7398 0.4783 1
1723 1915 -146.109 0.000 0.7198 0.4534 1
1742 1776 -18.010 0.000 0.9271 0.6976 1
1742 1781 -22.007 0.000 0.8115 0.6399 1
1742 1790 -32.026 0.000 0.9049 0.7198 1
1742 1796 -36.020 0.000 0.8802 0.6780 1
1742 1806 -44.008 0.000 0.8953 0.6577 1
1742 1819 -50.000 0.000 0.8333 0.6425 1
1742 1820 -50.037 0.000 0.9114 0.6636 1
1742 1833 -62.017 0.000 0.8085 0.5767 1
1744 1981 307.235 0.000 0.7657 0.5164 1
1751 1776 -14.015 0.000 0.7885 0.5467 1
1751 1781 -18.012 0.000 0.7051 0.5467 1
1751 1796 -32.025 0.000 0.7765 0.6679 1
1751 1806 -40.013 0.000 0.7600 0.5467 1
1751 1811 -44.008 0.000 0.8422 0.6904 1
1751 1819 -46.005 0.000 0.7633 0.5467 1
1751 1820 -46.042 0.000 0.7978 0.5467 1
1753 1782 -17.017 0.000 0.9885 0.8689 1
1753 1795 -28.978 0.000 0.9872 0.8534 1
1753 1797 -30.994 0.000 0.9834 0.9005 1
1753 1813 -42.993 0.000 0.9813 0.7644 1
1753 1814 -43.032 0.000 0.9913 0.8849 1
1753 1821 -45.005 0.000 0.9481 0.7253 1
1753 1831 -54.995 0.000 0.9885 0.8997 1
1753 1835 -59.020 0.000 0.9138 0.6566 1
1753 1836 -60.023 0.000 0.8277 0.5371 1
1753 1844 -69.008 0.000 0.9960 0.9275 1
1753 1861 -78.995 0.000 0.9885 0.8926 1
1753 1863 -83.025 0.000 0.9794 0.8583 1
1753 1865 -86.041 0.000 0.9011 0.6761 1
1753 1871 -91.027 0.000 0.9336 0.7532 1
1753 1874 -92.945 0.000 0.9294 0.7482 1
1753 1875 -93.011 0.000 0.9710 0.7650 1
1753 1878 -97.040 0.000 0.9925 0.9195 1
1753 1885 -105.010 0.000 0.9729 0.7399 1
1753 1887 -107.025 0.000 0.9845 0.8734 1
1753 1888 -109.040 0.000 0.9737 0.7833 1
1753 1890 -112.058 0.000 0.8685 0.6140 1
1753 1897 -117.008 0.000 0.9885 0.8368 1
1753 1904 -121.048 0.000 0.9847 0.8564 1
1753 1912 -131.026 0.000 0.9877 0.8868 1
1753 1915 -135.056 0.000 0.9749 0.8429 1
1753 1924 -139.093 0.000 0.8578 0.5152 1
1753 1926 -145.044 0.000 0.9463 0.6845 1
1753 1948 -159.056 0.000 0.9926 0.8891 1
1753 2049 -288.098 0.000 0.7516 0.5924 1
1760 1782 -14.052 0.000 0.9331 0.6813 1
1760 1813 -40.028 0.000 0.9231 0.6813 1
1760 1814 -40.067 0.000 0.9167 0.6813 1
1760 1821 -42.040 0.000 0.9120 0.6813 1
1760 1844 -66.043 0.000 0.9190 0.6813 1
1760 1863 -80.060 0.000 0.9118 0.6813 1
1760 1865 -83.076 0.000 0.8749 0.6813 1
1760 1875 -90.046 0.000 0.9060 0.6660 1
1760 1878 -94.075 0.000 0.9216 0.6813 1
1760 1897 -114.043 0.000 0.9138 0.6813 1
1760 1904 -118.083 0.000 0.9103 0.6813 1
1760 1915 -132.091 0.000 0.9194 0.6813 1
1760 1948 -156.091 0.000 0.9288 0.6813 1
1776 1781 -3.997 0.000 0.8022 0.6225 1
1776 1790 -14.016 0.000 0.9120 0.6736 1
1776 1796 -18.010 0.000 0.9434 0.8183 1
1776 1806 -25.998 0.000 0.9426 0.7561 1
1776 1811 -29.993 0.000 0.7867 0.5818 1
1776 1819 -31.990 0.000 0.8806 0.7263 1
1776 1820 -32.027 0.000 0.9513 0.7358 1
1776 1833 -44.007 0.000 0.8709 0.7551 1
1781 1790 -10.019 0.000 0.8073 0.6672 1
1781 1796 -14.013 0.000 0.7788 0.6270 1
1781 1806 -22.001 0.000 0.7448 0.6225 1
1781 1819 -27.993 0.000 0.8572 0.6225 1
1781 1820 -28.030 0.000 0.8437 0.7023 1
1781 1833 -40.010 0.000 0.7171 0.5767 1
1782 1795 -11.961 0.000 0.9757 0.7882 1
1782 1797 -13.977 0.000 0.9759 0.8107 1
1782 1813 -25.976 0.000 0.9780 0.7958 1
1782 1814 -26.015 0.000 0.9838 0.8731 1
1782 1821 -27.988 0.000 0.9537 0.7880 1
1782 1831 -37.978 0.000 0.9735 0.8155 1
1782 1835 -42.003 0.000 0.9102 0.7350 1
1782 1836 -43.006 0.000 0.8361 0.6557 1
1782 1844 -51.991 0.000 0.9867 0.8731 1
1782 1861 -61.978 0.000 0.9736 0.8155 1
1782 1863 -66.008 0.000 0.9678 0.8283 1
1782 1865 -69.024 0.000 0.8999 0.7799 1
1782 1871 -74.010 0.000 0.9391 0.7532 1
1782 1874 -75.928 0.000 0.9216 0.6968 1
1782 1875 -75.994 0.000 0.9656 0.7628 1
1782 1878 -80.023 0.000 0.9849 0.8731 1
1782 1885 -87.993 0.000 0.9582 0.7139 1
1782 1887 -90.008 0.000 0.9731 0.8107 1
1782 1888 -92.023 0.000 0.9631 0.7659 1
1782 1890 -95.041 0.000 0.8746 0.7094 1
1782 1897 -99.991 0.000 0.9800 0.8102 1
1782 1904 -104.031 0.000 0.9751 0.8180 1
1782 1912 -114.009 0.000 0.9723 0.8155 1
1782 1915 -118.039 0.000 0.9701 0.8731 1
1782 1924 -122.076 0.000 0.8621 0.5152 1
1782 1926 -128.027 0.000 0.9438 0.6845 1
1782 1948 -142.039 0.000 0.9818 0.8283 1
1782 2112 -561.342 0.000 0.8709 0.6201 1
1782 2130 -771.539 0.000 0.8992 0.6201 1
1782 2141 -823.569 0.000 0.8863 0.6063 1
1783 1875 -74.997 0.000 0.7606 0.5549 1
1783 1897 -98.994 0.000 0.7578 0.5549 1
1790 1796 -3.994 0.000 0.8578 0.6505 1
1790 1806 -11.982 0.000 0.8880 0.6269 1
1790 1819 -17.974 0.000 0.8097 0.6425 1
1790 1820 -18.011 0.000 0.9013 0.6687 1
1790 1833 -29.991 0.000 0.7937 0.5767 1
1795 1797 -2.016 0.000 0.9842 0.8497 1
1795 1813 -14.015 0.000 0.9893 0.8012 1
1795 1814 -14.054 0.000 0.9881 0.8499 1
1795 1821 -16.027 0.000 0.9399 0.6903 1
1795 1831 -26.017 0.000 0.9952 0.8916 1
1795 1835 -30.042 0.000 0.9308 0.7432 1
1795 1836 -31.045 0.000 0.8417 0.6055 1
1795 1844 -40.030 0.000 0.9914 0.8880 1
1795 1861 -50.017 0.000 0.9941 0.8916 1
1795 1863 -54.047 0.000 0.9925 0.9145 1
1795 1865 -57.063 0.000 0.9193 0.7923 1
1795 1874 -63.967 0.000 0.9207 0.7240 1
1795 1875 -64.033 0.000 0.9675 0.7382 1
1795 1878 -68.062 0.000 0.9889 0.8829 1
1795 1885 -76.032 0.000 0.9730 0.7248 1
1795 1887 -78.047 0.000 0.9922 0.8880 1
1795 1888 -80.062 0.000 0.9875 0.8620 1
1795 1890 -83.080 0.000 0.8740 0.6337 1
1795 1897 -88.030 0.000 0.9824 0.7816 1
1795 1904 -92.070 0.000 0.9742 0.7718 1
1795 1912 -102.048 0.000 0.9914 0.8781 1
1795 1915 -106.078 0.000 0.9742 0.8417 1
1795 1948 -130.078 0.000 0.9881 0.8645 1
1795 2049 -259.120 0.000 0.7542 0.6730 1
1795 2107 -507.334 0.000 0.9570 0.7618 1
1795 2112 -549.381 0.000 0.8701 0.6345 1
1796 1806 -7.988 0.000 0.9346 0.7781 1
1796 1811 -11.983 0.000 0.8303 0.6928 1
1796 1819 -13.980 0.000 0.8488 0.7182 1
1796 1820 -14.017 0.000 0.9396 0.7911 1
1796 1833 -25.997 0.000 0.9414 0.7850 1
1797 1813 -11.999 0.000 0.9803 0.7704 1
1797 1814 -12.038 0.000 0.9872 0.8651 1
1797 1821 -14.011 0.000 0.9487 0.7606 1
1797 1831 -24.001 0.000 0.9808 0.8194 1
1797 1835 -28.026 0.000 0.9307 0.8102 1
1797 1836 -29.029 0.000 0.8589 0.7417 1
1797 1844 -38.014 0.000 0.9892 0.8924 1
1797 1861 -48.001 0.000 0.9797 0.8252 1
1797 1863 -52.031 0.000 0.9805 0.8637 1
1797 1865 -55.047 0.000 0.9143 0.8126 1
1797 1871 -60.033 0.000 0.9147 0.6708 1
1797 1874 -61.951 0.000 0.9161 0.6641 1
1797 1875 -62.017 0.000 0.9627 0.7305 1
1797 1878 -66.046 0.000 0.9863 0.8866 1
1797 1885 -74.016 0.000 0.9636 0.7139 1
1797 1887 -76.031 0.000 0.9842 0.8949 1
1797 1888 -78.046 0.000 0.9775 0.8430 1
1797 1890 -81.064 0.000 0.8965 0.7645 1
1797 1897 -86.014 0.000 0.9777 0.7820 1
1797 1904 -90.054 0.000 0.9710 0.7750 1
1797 1912 -100.032 0.000 0.9777 0.8194 1
1797 1915 -104.062 0.000 0.9750 0.8904 1
1797 1948 -128.062 0.000 0.9796 0.8382 1
1797 2112 -547.365 0.000 0.8653 0.6356 1
1797 2130 -757.562 0.000 0.8872 0.6264 1
1797 2145 -833.593 0.000 0.8921 0.5975 1
1806 1811 -3.995 0.000 0.8289 0.6510 1
1806 1819 -5.992 0.000 0.8183 0.6860 1
1806 1820 -6.029 0.000 0.9301 0.6911 1
1806 1833 -18.009 0.000 0.8595 0.6883 1
1811 1820 -2.034 0.000 0.8142 0.6173 1
1813 1814 -0.039 0.000 0.9863 0.8266 1
1813 1821 -2.012 0.000 0.9455 0.7419 1
1813 1831 -12.002 0.000 0.9872 0.7898 1
1813 1835 -16.027 0.000 0.9310 0.7564 1
1813 1836 -17.030 0.000 0.8424 0.6055 1
1813 1844 -26.015 0.000 0.9855 0.7925 1
1813 1861 -36.002 0.000 0.9860 0.7644 1
1813 1863 -40.032 0.000 0.9862 0.7925 1
1813 1865 -43.048 0.000 0.9218 0.7910 1
1813 1871 -48.034 0.000 0.9154 0.6973 1
1813 1874 -49.952 0.000 0.9110 0.6773 1
1813 1875 -50.018 0.000 0.9669 0.7693 1
1813 1878 -54.047 0.000 0.9876 0.8179 1
1813 1885 -62.017 0.000 0.9667 0.7248 1
1813 1887 -64.032 0.000 0.9874 0.7925 1
1813 1888 -66.047 0.000 0.9824 0.7925 1
1813 1890 -69.065 0.000 0.8819 0.6877 1
1813 1897 -74.015 0.000 0.9807 0.8098 1
1813 1904 -78.055 0.000 0.9735 0.8112 1
1813 1912 -88.033 0.000 0.9858 0.7898 1
1813 1915 -92.063 0.000 0.9754 0.8179 1
1813 1926 -102.051 0.000 0.9353 0.6845 1
1813 1948 -116.063 0.000 0.9892 0.8179 1
1813 2049 -245.105 0.000 0.7466 0.5924 1
1813 2130 -745.563 0.000 0.8969 0.5864 1
1814 1821 -1.973 0.000 0.9547 0.7880 1
1814 1831 -11.963 0.000 0.9849 0.8444 1
1814 1835 -15.988 0.000 0.9316 0.7624 1
1814 1836 -16.991 0.000 0.8549 0.6557 1
1814 1844 -25.976 0.000 0.9964 0.9142 1
1814 1861 -35.963 0.000 0.9837 0.8467 1
1814 1863 -39.993 0.000 0.9835 0.8737 1
1814 1865 -43.009 0.000 0.9172 0.8111 1
1814 1871 -47.995 0.000 0.9261 0.7532 1
1814 1874 -49.913 0.000 0.9305 0.7482 1
1814 1875 -49.979 0.000 0.9721 0.7947 1
1814 1878 -54.008 0.000 0.9954 0.9142 1
1814 1885 -61.978 0.000 0.9690 0.7399 1
1814 1887 -63.993 0.000 0.9882 0.8905 1
1814 1888 -66.008 0.000 0.9801 0.8458 1
1814 1890 -69.026 0.000 0.9046 0.7635 1
1814 1897 -73.976 0.000 0.9881 0.8530 1
1814 1904 -78.016 0.000 0.9827 0.8521 1
1814 1912 -87.994 0.000 0.9833 0.8444 1
1814 1915 -92.024 0.000 0.9829 0.9132 1
1814 1924 -96.061 0.000 0.8515 0.5152 1
1814 1926 -102.012 0.000 0.9345 0.6845 1
1814 1948 -116.024 0.000 0.9892 0.8737 1
1814 2049 -245.066 0.000 0.7507 0.5924 1
1814 2130 -745.524 0.000 0.8940 0.6282 1
1814 2156 -873.586 0.000 0.8942 0.5871 1
1815 1899 598.430 0.000 0.7479 0.4624 1
1819 1820 -0.037 0.000 0.8923 0.7662 1
1819 1833 -12.017 0.000 0.7707 0.6016 1
1820 1833 -11.980 0.000 0.8840 0.7545 1
1821 1831 -9.990 0.000 0.9320 0.6792 1
1821 1835 -14.015 0.000 0.9232 0.7606 1
1821 1836 -15.018 0.000 0.8749 0.7417 1
1821 1844 -24.003 0.000 0.9538 0.7880 1
1821 1861 -33.990 0.000 0.9323 0.6792 1
1821 1863 -38.020 0.000 0.9457 0.7662 1
1821 1865 -41.036 0.000 0.9172 0.7308 1
1821 1871 -46.022 0.000 0.9098 0.7253 1
1821 1874 -47.940 0.000 0.8971 0.6968 1
1821 1875 -48.006 0.000 0.9358 0.7296 1
1821 1878 -52.035 0.000 0.9577 0.7880 1
1821 1885 -60.005 0.000 0.9195 0.6764 1
1821 1887 -62.020 0.000 0.9468 0.7606 1
1821 1888 -64.035 0.000 0.9463 0.7146 1
1821 1890 -67.053 0.000 0.9023 0.7606 1
1821 1897 -72.003 0.000 0.9455 0.7694 1
1821 1899 -892.735 0.000 0.7985 0.4668 1
1821 1904 -76.043 0.000 0.9432 0.7824 1
1821 1912 -86.021 0.000 0.9309 0.6792 1
1821 1915 -90.051 0.000 0.9646 0.8122 1
1821 1924 -94.088 0.000 0.8364 0.5152 1
1821 1926 -100.039 0.000 0.9132 0.6792 1
1821 1948 -114.051 0.000 0.9506 0.7419 1
1821 2130 -743.551 0.000 0.8782 0.5857 1
1821 2141 -795.581 0.000 0.8763 0.5857 1
1821 2144 -809.601 0.000 0.8887 0.5857 1
1821 2145 -819.582 0.000 0.8729 0.6100 1
1821 2152 -843.583 0.000 0.8762 0.5857 1
1821 2153 -845.596 0.000 0.8816 0.5857 1
1821 2154 -847.611 0.000 0.8819 0.5857 1
1821 2156 -871.613 0.000 0.8857 0.6100 1
1830 1856 -23.999 0.000 0.8234 0.6530 1
1830 1858 -23.999 0.000 0.7764 0.5683 1
1830 1934 -100.028 0.000 0.8155 0.6728 1
1831 1835 -4.025 0.000 0.9173 0.6374 1
1831 1844 -14.013 0.000 0.9902 0.8997 1
1831 1861 -24.000 0.000 0.9980 0.9502 1
1831 1863 -28.030 0.000 0.9903 0.9129 1
1831 1865 -31.046 0.000 0.9042 0.6761 1
1831 1871 -36.032 0.000 0.9089 0.6973 1
1831 1874 -37.950 0.000 0.9158 0.6793 1
1831 1875 -38.016 0.000 0.9641 0.7518 1
1831 1878 -42.045 0.000 0.9860 0.8988 1
1831 1885 -50.015 0.000 0.9735 0.7248 1
1831 1887 -52.030 0.000 0.9898 0.8712 1
1831 1888 -54.045 0.000 0.9824 0.8023 1
1831 1890 -57.063 0.000 0.8572 0.5923 1
1831 1897 -62.013 0.000 0.9823 0.7936 1
1831 1904 -66.053 0.000 0.9739 0.7997 1
1831 1912 -76.031 0.000 0.9943 0.9319 1
1831 1915 -80.061 0.000 0.9654 0.8104 1
1831 1926 -90.049 0.000 0.9283 0.6845 1
1831 1948 -104.061 0.000 0.9858 0.8891 1
1831 2049 -233.103 0.000 0.7519 0.6405 1
1831 2107 -481.317 0.000 0.9570 0.7618 1
1831 2108 -495.333 0.000 0.8777 0.6270 1
1831 2132 -757.563 0.000 0.8943 0.5885 1
1831 2141 -785.591 0.000 0.8818 0.5829 1
1835 1836 -1.003 0.000 0.9332 0.7833 1
1835 1844 -9.988 0.000 0.9271 0.7624 1
1835 1861 -19.975 0.000 0.9182 0.6501 1
1835 1863 -24.005 0.000 0.9565 0.8185 1
1835 1865 -27.021 0.000 0.9863 0.8626 1
1835 1871 -32.007 0.000 0.8438 0.5956 1
1835 1874 -33.925 0.000 0.8525 0.6231 1
1835 1875 -33.991 0.000 0.9132 0.7624 1
1835 1878 -38.020 0.000 0.9361 0.7624 1
1835 1885 -45.990 0.000 0.8973 0.6374 1
1835 1887 -48.005 0.000 0.9492 0.8377 1
1835 1888 -50.020 0.000 0.9600 0.8185 1
1835 1890 -53.038 0.000 0.9148 0.7645 1
1835 1897 -57.988 0.000 0.9222 0.7624 1
1835 1904 -62.028 0.000 0.9109 0.7624 1
1835 1912 -72.006 0.000 0.9157 0.6374 1
1835 1915 -76.036 0.000 0.9638 0.8377 1
1835 1924 -80.073 0.000 0.7856 0.5181 1
1835 1948 -100.036 0.000 0.9243 0.7432 1
1835 2112 -519.339 0.000 0.8294 0.6107 1
1835 2130 -729.536 0.000 0.8517 0.6107 1
1836 1844 -8.985 0.000 0.8476 0.7068 1
1836 1863 -23.002 0.000 0.8738 0.6916 1
1836 1865 -26.018 0.000 0.9310 0.7084 1
1836 1871 -31.004 0.000 0.7848 0.5371 1
1836 1874 -32.922 0.000 0.7904 0.5371 1
1836 1875 -32.988 0.000 0.8355 0.6557 1
1836 1878 -37.017 0.000 0.8590 0.6557 1
1836 1887 -47.002 0.000 0.8665 0.7417 1
1836 1888 -49.017 0.000 0.8812 0.6916 1
1836 1890 -52.035 0.000 0.8993 0.7417 1
1836 1897 -56.985 0.000 0.8403 0.6557 1
1836 1904 -61.025 0.000 0.8325 0.6557 1
1836 1915 -75.033 0.000 0.9020 0.7417 1
1836 1948 -99.033 0.000 0.8385 0.6055 1
1836 2156 -856.595 0.000 0.8142 0.6092 1
1839 1869 -24.004 0.000 0.7165 0.5870 1
1840 2148 -41.055 0.000 0.7524 0.5131 1
1844 1861 -9.987 0.000 0.9899 0.8992 1
1844 1863 -14.017 0.000 0.9852 0.9127 1
1844 1865 -17.033 0.000 0.9120 0.8111 1
1844 1871 -22.019 0.000 0.9306 0.7532 1
1844 1874 -23.937 0.000 0.9358 0.7482 1
1844 1875 -24.003 0.000 0.9745 0.7935 1
1844 1878 -28.032 0.000 0.9976 0.9554 1
1844 1885 -36.002 0.000 0.9741 0.7399 1
1844 1887 -38.017 0.000 0.9907 0.9220 1
1844 1888 -40.032 0.000 0.9809 0.8458 1
1844 1890 -43.050 0.000 0.8891 0.7094 1
1844 1897 -48.000 0.000 0.9918 0.8530 1
1844 1904 -52.040 0.000 0.9869 0.8521 1
1844 1912 -62.018 0.000 0.9890 0.8868 1
1844 1915 -66.048 0.000 0.9824 0.9122 1
1844 1924 -70.085 0.000 0.8541 0.5152 1
1844 1926 -76.036 0.000 0.9402 0.6845 1
1844 1948 -90.048 0.000 0.9930 0.9209 1
1844 2049 -219.090 0.000 0.7492 0.5924 1
1844 2112 -509.351 0.000 0.8669 0.6597 1
1844 2130 -719.548 0.000 0.8915 0.6657 1
1856 1858 0.000 0.000 0.8216 0.5670 1
1856 1934 -76.029 0.000 0.8641 0.7588 1
1858 1934 -76.029 0.000 0.7294 0.5180 1
1861 1863 -4.030 0.000 0.9888 0.8923 1
1861 1865 -7.046 0.000 0.9036 0.6572 1
1861 1871 -12.032 0.000 0.9181 0.7101 1
1861 1874 -13.950 0.000 0.9198 0.6924 1
1861 1875 -14.016 0.000 0.9682 0.7795 1
1861 1878 -18.045 0.000 0.9857 0.8777 1
1861 1885 -26.015 0.000 0.9780 0.7804 1
1861 1887 -28.030 0.000 0.9924 0.9079 1
1861 1888 -30.045 0.000 0.9816 0.7996 1
1861 1897 -38.013 0.000 0.9825 0.7756 1
1861 1904 -42.053 0.000 0.9730 0.7623 1
1861 1912 -52.031 0.000 0.9972 0.9352 1
1861 1915 -56.061 0.000 0.9643 0.7741 1
1861 1926 -66.049 0.000 0.9298 0.6845 1
1861 1948 -80.061 0.000 0.9863 0.8891 1
1861 2049 -209.103 0.000 0.7501 0.6609 1
1861 2107 -457.317 0.000 0.9547 0.7618 1
1861 2108 -471.333 0.000 0.8739 0.6168 1
1861 2112 -499.364 0.000 0.8607 0.6251 1
1861 2145 -785.592 0.000 0.8823 0.5906 1
1861 2152 -809.593 0.000 0.8853 0.5862 1
1863 1865 -3.016 0.000 0.9493 0.8862 1
1863 1871 -8.002 0.000 0.8997 0.6973 1
1863 1874 -9.920 0.000 0.9056 0.6773 1
1863 1875 -9.986 0.000 0.9640 0.7814 1
1863 1878 -14.015 0.000 0.9863 0.9233 1
1863 1885 -21.985 0.000 0.9647 0.7399 1
1863 1887 -24.000 0.000 0.9954 0.9478 1
1863 1888 -26.015 0.000 0.9960 0.8947 1
1863 1890 -29.033 0.000 0.8912 0.6888 1
1863 1897 -33.983 0.000 0.9785 0.8098 1
1863 1904 -38.023 0.000 0.9681 0.8112 1
1863 1912 -48.001 0.000 0.9889 0.9120 1
1863 1915 -52.031 0.000 0.9831 0.9253 1
1863 1926 -62.019 0.000 0.9186 0.6845 1
1863 1948 -76.031 0.000 0.9829 0.9127 1
1863 2049 -205.073 0.000 0.7443 0.5924 1
1863 2107 -453.287 0.000 0.9478 0.7618 1
1863 2112 -495.334 0.000 0.8748 0.7013 1
1863 2130 -705.531 0.000 0.8881 0.6668 1
1863 2140 -755.544 0.000 0.8905 0.6307 1
1863 2141 -757.561 0.000 0.8946 0.6315 1
1863 2145 -781.562 0.000 0.8924 0.6221 1
1863 2146 -783.575 0.000 0.8939 0.6254 1
1863 2152 -805.563 0.000 0.8875 0.5950 1
1863 2153 -807.576 0.000 0.8943 0.6221 1
1863 2154 -809.591 0.000 0.8961 0.6221 1
1863 2156 -833.593 0.000 0.8936 0.6221 1
1865 1874 -6.904 0.000 0.8314 0.6297 1
1865 1875 -6.970 0.000 0.9031 0.7299 1
1865 1878 -10.999 0.000 0.9238 0.8111 1
1865 1885 -18.969 0.000 0.8819 0.6572 1
1865 1887 -20.984 0.000 0.9411 0.8865 1
1865 1888 -22.999 0.000 0.9539 0.8546 1
1865 1890 -26.017 0.000 0.9068 0.6841 1
1865 1897 -30.967 0.000 0.9132 0.7947 1
1865 1904 -35.007 0.000 0.8964 0.7682 1
1865 1912 -44.985 0.000 0.9035 0.6761 1
1865 1915 -49.015 0.000 0.9560 0.8755 1
1865 1948 -73.015 0.000 0.9164 0.8111 1
1865 2130 -702.515 0.000 0.8547 0.6544 1
1871 1874 -1.918 0.000 0.9213 0.7446 1
1871 1875 -1.984 0.000 0.9366 0.7590 1
1871 1878 -6.013 0.000 0.9290 0.7532 1
1871 1885 -13.983 0.000 0.9251 0.7169 1
1871 1887 -15.998 0.000 0.9200 0.7660 1
1871 1890 -21.031 0.000 0.8740 0.7145 1
1871 1897 -25.981 0.000 0.9351 0.7925 1
1871 1904 -30.021 0.000 0.9268 0.7532 1
1871 1912 -39.999 0.000 0.9258 0.7925 1
1871 1915 -44.029 0.000 0.9167 0.7532 1
1871 1924 -48.066 0.000 0.8703 0.5706 1
1871 1926 -54.017 0.000 0.9091 0.6845 1
1871 1948 -68.029 0.000 0.9269 0.6973 1
1874 1875 -0.066 0.000 0.9594 0.8360 1
1874 1878 -4.095 0.000 0.9346 0.7482 1
1874 1885 -12.065 0.000 0.9164 0.7251 1
1874 1887 -14.080 0.000 0.9236 0.7633 1
1874 1888 -16.095 0.000 0.9021 0.6736 1
1874 1890 -19.113 0.000 0.8589 0.6680 1
1874 1897 -24.063 0.000 0.9345 0.7960 1
1874 1904 -28.103 0.000 0.9611 0.8275 1
1874 1912 -38.081 0.000 0.9243 0.7251 1
1874 1915 -42.111 0.000 0.9186 0.7482 1
1874 1924 -46.148 0.000 0.8298 0.5706 1
1874 1926 -52.099 0.000 0.8824 0.6259 1
1874 1948 -66.111 0.000 0.9212 0.6773 1
1875 1878 -4.029 0.000 0.9742 0.8069 1
1875 1885 -11.999 0.000 0.9602 0.7804 1
1875 1887 -14.014 0.000 0.9732 0.8159 1
1875 1888 -16.029 0.000 0.9609 0.7382 1
1875 1890 -19.047 0.000 0.8910 0.7472 1
1875 1897 -23.997 0.000 0.9732 0.8526 1
1875 1899 -844.729 0.000 0.8084 0.4896 1
1875 1904 -28.037 0.000 0.9827 0.8563 1
1875 1912 -38.015 0.000 0.9713 0.8087 1
1875 1915 -42.045 0.000 0.9637 0.7935 1
1875 1924 -46.082 0.000 0.8575 0.5706 1
1875 1926 -52.033 0.000 0.9194 0.6757 1
1875 1948 -66.045 0.000 0.9709 0.7693 1
1875 2049 -195.087 0.000 0.7297 0.5924 1
1875 2107 -443.301 0.000 0.9375 0.6363 1
1875 2130 -695.545 0.000 0.8850 0.5576 1
1875 2143 -757.569 0.000 0.8942 0.5670 1
1875 2145 -771.576 0.000 0.8836 0.5670 1
1875 2148 -782.570 0.000 0.8702 0.5670 1
1875 2149 -783.581 0.000 0.8842 0.5670 1
1875 2152 -795.577 0.000 0.8904 0.5670 1
1875 2153 -797.590 0.000 0.8875 0.5670 1
1875 2158 -847.607 0.000 0.8837 0.5576 1
1878 1885 -7.970 0.000 0.9697 0.7399 1
1878 1887 -9.985 0.000 0.9912 0.9287 1
1878 1888 -12.000 0.000 0.9830 0.8458 1
1878 1890 -15.018 0.000 0.8977 0.7094 1
1878 1897 -19.968 0.000 0.9910 0.8567 1
1878 1904 -24.008 0.000 0.9857 0.8521 1
1878 1912 -33.986 0.000 0.9851 0.8777 1
1878 1915 -38.016 0.000 0.9865 0.9122 1
1878 1924 -42.053 0.000 0.8499 0.5152 1
1878 1926 -48.004 0.000 0.9368 0.6845 1
1878 1948 -62.016 0.000 0.9913 0.9132 1
1878 2049 -191.058 0.000 0.7463 0.6405 1
1878 2130 -691.516 0.000 0.8915 0.6468 1
1878 2132 -715.518 0.000 0.8867 0.5759 1
1878 2141 -743.546 0.000 0.8866 0.6116 1
1878 2144 -757.566 0.000 0.8961 0.6065 1
1878 2150 -781.567 0.000 0.8841 0.6116 1
1878 2152 -791.548 0.000 0.8889 0.6065 1
1885 1887 -2.015 0.000 0.9737 0.7821 1
1885 1888 -4.030 0.000 0.9598 0.7248 1
1885 1897 -11.998 0.000 0.9641 0.7653 1
1885 1904 -16.038 0.000 0.9562 0.7248 1
1885 1912 -26.016 0.000 0.9795 0.7804 1
1885 1915 -30.046 0.000 0.9527 0.7399 1
1885 1924 -34.083 0.000 0.8448 0.5378 1
1885 1926 -40.034 0.000 0.9212 0.6764 1
1885 1948 -54.046 0.000 0.9731 0.7399 1
1885 2049 -183.088 0.000 0.7432 0.5924 1
1887 1888 -2.015 0.000 0.9918 0.8834 1
1887 1890 -5.033 0.000 0.8910 0.7645 1
1887 1897 -9.983 0.000 0.9859 0.8350 1
1887 1904 -14.023 0.000 0.9750 0.8127 1
1887 1912 -24.001 0.000 0.9928 0.9079 1
1887 1915 -28.031 0.000 0.9824 0.9181 1
1887 1924 -32.068 0.000 0.8342 0.5090 1
1887 1948 -52.031 0.000 0.9850 0.8645 1
1887 2049 -181.073 0.000 0.7472 0.5924 1
1887 2112 -471.334 0.000 0.8661 0.6487 1
1887 2130 -681.531 0.000 0.8824 0.6264 1
1887 2141 -733.561 0.000 0.8878 0.5925 1
1887 2145 -757.562 0.000 0.8892 0.6157 1
1887 2146 -759.575 0.000 0.8854 0.5964 1
1887 2152 -781.563 0.000 0.8873 0.5988 1
1887 2153 -783.576 0.000 0.8902 0.6156 1
1887 2154 -785.591 0.000 0.8880 0.5931 1
1888 1890 -3.018 0.000 0.8970 0.6888 1
1888 1897 -7.968 0.000 0.9737 0.7816 1
1888 1904 -12.008 0.000 0.9653 0.7832 1
1888 1912 -21.986 0.000 0.9789 0.7857 1
1888 1915 -26.016 0.000 0.9837 0.8759 1
1888 1926 -36.004 0.000 0.9167 0.6292 1
1888 1948 -50.016 0.000 0.9795 0.8458 1
1888 2049 -179.058 0.000 0.7390 0.5924 1
1888 2107 -427.272 0.000 0.9435 0.6986 1
1888 2112 -469.319 0.000 0.8665 0.6412 1
1888 2130 -679.516 0.000 0.8859 0.6249 1
1890 1897 -4.950 0.000 0.8997 0.7984 1
1890 1904 -8.990 0.000 0.8922 0.7635 1
1890 1912 -18.968 0.000 0.8569 0.5923 1
1890 1915 -22.998 0.000 0.9406 0.8185 1
1890 1924 -27.035 0.000 0.7934 0.5152 1
1890 1948 -46.998 0.000 0.8744 0.6337 1
1890 2130 -676.498 0.000 0.8289 0.5859 1
1890 2140 -726.511 0.000 0.8280 0.5784 1
1890 2141 -728.528 0.000 0.8313 0.6325 1
1890 2144 -742.548 0.000 0.8415 0.5859 1
1890 2146 -754.542 0.000 0.8411 0.5784 1
1890 2153 -778.543 0.000 0.8415 0.6325 1
1890 2154 -780.558 0.000 0.8403 0.5859 1
1890 2156 -804.560 0.000 0.8354 0.5859 1
1897 1899 -820.732 0.000 0.7988 0.5427 1
1897 1904 -4.040 0.000 0.9805 0.8557 1
1897 1912 -14.018 0.000 0.9835 0.8039 1
1897 1915 -18.048 0.000 0.9741 0.8530 1
1897 1924 -22.085 0.000 0.8490 0.5706 1
1897 1926 -28.036 0.000 0.9284 0.6845 1
1897 1948 -42.048 0.000 0.9827 0.8098 1
1897 2049 -171.090 0.000 0.7460 0.5924 1
1897 2112 -461.351 0.000 0.8594 0.5573 1
1897 2130 -671.548 0.000 0.8852 0.5647 1
1897 2143 -733.572 0.000 0.8878 0.5342 1
1897 2148 -758.573 0.000 0.8606 0.5342 1
1897 2149 -759.584 0.000 0.8659 0.5342 1
1897 2152 -771.580 0.000 0.8866 0.5342 1
1897 2153 -773.593 0.000 0.8797 0.5342 1
1897 2156 -799.610 0.000 0.8846 0.5273 1
1898 1899 -0.994 0.000 0.7862 0.5948 1
1898 1927 -58.040 0.000 0.9326 0.7784 1
1899 1919 -40.014 0.000 0.7939 0.5943 1
1899 1927 -57.046 0.000 0.7920 0.6271 1
1899 2143 87.160 0.000 0.8785 0.4896 1
1899 2145 73.153 0.000 0.8655 0.4831 1
1899 2148 62.159 0.000 0.8657 0.4896 1
1899 2149 61.148 0.000 0.8780 0.4896 1
1899 2152 49.152 0.000 0.8731 0.5107 1
1899 2153 47.139 0.000 0.8772 0.4896 1
1899 2156 21.122 0.000 0.8775 0.5138 1
1904 1912 -9.978 0.000 0.9746 0.7997 1
1904 1915 -14.008 0.000 0.9714 0.8521 1
1904 1924 -18.045 0.000 0.8421 0.5152 1
1904 1926 -23.996 0.000 0.9339 0.6845 1
1904 1948 -38.008 0.000 0.9814 0.8112 1
1904 2049 -167.050 0.000 0.7328 0.5924 1
1904 2112 -457.311 0.000 0.8297 0.5198 1
1904 2130 -667.508 0.000 0.8661 0.5572 1
1907 2026 -130.064 0.000 0.7008 0.4946 1
1909 2072 1440.411 0.000 0.8775 0.7293 1
1909 2073 1439.410 0.000 0.7882 0.6755 1
1912 1915 -4.030 0.000 0.9653 0.8104 1
1912 1924 -8.067 0.000 0.8382 0.5378 1
1912 1926 -14.018 0.000 0.9294 0.6845 1
1912 1948 -28.030 0.000 0.9860 0.8869 1
1912 2049 -157.072 0.000 0.7487 0.5924 1
1912 2107 -405.286 0.000 0.9498 0.7568 1
1912 2112 -447.333 0.000 0.8524 0.5934 1
1912 2113 -457.315 0.000 0.8486 0.6021 1
1912 2152 -757.562 0.000 0.8815 0.5853 1
1915 1924 -4.037 0.000 0.8392 0.5152 1
1915 1926 -9.988 0.000 0.9281 0.6845 1
1915 1948 -24.000 0.000 0.9818 0.8805 1
1915 2049 -153.042 0.000 0.7256 0.5924 1
1915 2112 -443.303 0.000 0.8489 0.6346 1
1915 2130 -653.500 0.000 0.8888 0.6833 1
1915 2141 -705.530 0.000 0.8866 0.6527 1
1915 2143 -715.524 0.000 0.8917 0.6357 1
1915 2144 -719.550 0.000 0.8964 0.6527 1
1915 2145 -729.531 0.000 0.8813 0.6554 1
1915 2153 -755.545 0.000 0.8926 0.6554 1
1915 2154 -757.560 0.000 0.8937 0.6527 1
1915 2156 -781.562 0.000 0.8921 0.6527 1
1919 1920 -1.006 0.000 0.7850 0.5826 1
1919 1927 -17.032 0.000 0.7712 0.5651 1
1920 1927 -16.026 0.000 0.7729 0.5528 1
1924 2141 -701.493 0.000 0.8397 0.4774 1
1924 2143 -711.487 0.000 0.8728 0.5110 1
1924 2145 -725.494 0.000 0.8490 0.5110 1
1924 2152 -749.495 0.000 0.8670 0.5110 1
1924 2153 -751.508 0.000 0.8545 0.5110 1
1926 1948 -14.012 0.000 0.9496 0.6845 1
1948 2049 -129.042 0.000 0.7491 0.5924 1
1948 2112 -419.303 0.000 0.8647 0.6542 1
1948 2130 -629.500 0.000 0.8917 0.6542 1
1948 2145 -705.531 0.000 0.8803 0.6153 1
2049 2109 -276.246 0.000 0.8262 0.6211 1
2049 2113 -300.243 0.000 0.7631 0.5832 1
2072 2073 -1.001 0.000 0.8649 0.6805 1
2072 2074 -1.997 0.000 0.7616 0.6246 1
2073 2074 -0.996 0.000 0.8067 0.6867 1
2108 2109 -14.016 0.000 0.9650 0.7069 1
2108 2112 -28.031 0.000 0.9654 0.7459 1
2108 2145 -314.259 0.000 0.9196 0.6689 1
2109 2112 -14.015 0.000 0.9631 0.7305 1
2109 2113 -23.997 0.000 0.9227 0.5832 1
2109 2130 -224.212 0.000 0.9308 0.6427 1
2112 2130 -210.197 0.000 0.9453 0.7503 1
2112 2136 -248.224 0.000 0.8982 0.5777 1
2112 2140 -260.210 0.000 0.9263 0.6626 1
2112 2141 -262.227 0.000 0.9371 0.6626 1
2112 2143 -272.221 0.000 0.9171 0.5730 1
2112 2144 -276.247 0.000 0.9176 0.5937 1
2112 2145 -286.228 0.000 0.9371 0.7036 1
2112 2146 -288.241 0.000 0.9151 0.6293 1
2112 2152 -310.229 0.000 0.9360 0.7233 1
2112 2153 -312.242 0.000 0.9098 0.5937 1
2112 2154 -314.257 0.000 0.9096 0.5479 1
2112 2155 -336.240 0.000 0.9044 0.5730 1
2112 2156 -338.259 0.000 0.9084 0.5479 1
2112 2158 -362.259 0.000 0.9115 0.5730 1
2113 2145 -276.246 0.000 0.9019 0.5851 1
2113 2152 -300.247 0.000 0.9059 0.5851 1
2130 2132 -24.002 0.000 0.9657 0.6692 1
2130 2136 -38.027 0.000 0.9709 0.7196 1
2130 2140 -50.013 0.000 0.9666 0.7124 1
2130 2141 -52.030 0.000 0.9801 0.7749 1
2130 2143 -62.024 0.000 0.9700 0.6869 1
2130 2144 -66.050 0.000 0.9800 0.7354 1
2130 2145 -76.031 0.000 0.9766 0.7749 1
2130 2146 -78.044 0.000 0.9619 0.6728 1
2130 2150 -90.051 0.000 0.9638 0.6869 1
2130 2152 -100.032 0.000 0.9793 0.7679 1
2130 2153 -102.045 0.000 0.9660 0.7354 1
2130 2154 -104.060 0.000 0.9640 0.6939 1
2130 2156 -128.062 0.000 0.9698 0.6939 1
2130 2158 -152.062 0.000 0.9653 0.6869 1
2132 2133 -1.003 0.000 0.9594 0.7510 1
2132 2136 -14.025 0.000 0.9568 0.6661 1
2132 2140 -26.011 0.000 0.9623 0.6113 1
2132 2141 -28.028 0.000 0.9783 0.7482 1
2132 2144 -42.048 0.000 0.9739 0.7327 1
2132 2145 -52.029 0.000 0.9786 0.6998 1
2132 2146 -54.042 0.000 0.9621 0.6536 1
2132 2150 -66.049 0.000 0.9510 0.6757 1
2132 2152 -76.030 0.000 0.9758 0.6568 1
2132 2153 -78.043 0.000 0.9580 0.6426 1
2133 2140 -25.008 0.000 0.9772 0.6526 1
2133 2141 -27.025 0.000 0.9805 0.7548 1
2133 2143 -37.019 0.000 0.9744 0.6865 1
2133 2145 -51.026 0.000 0.9759 0.7092 1
2133 2146 -53.039 0.000 0.9812 0.7121 1
2136 2140 -11.986 0.000 0.9490 0.6357 1
2136 2141 -14.003 0.000 0.9616 0.7196 1
2136 2143 -23.997 0.000 0.9695 0.6947 1
2136 2144 -28.023 0.000 0.9743 0.7196 1
2136 2145 -38.004 0.000 0.9588 0.7196 1
2136 2146 -40.017 0.000 0.9508 0.6357 1
2136 2150 -52.024 0.000 0.9599 0.6947 1
2136 2152 -62.005 0.000 0.9686 0.7196 1
2136 2153 -64.018 0.000 0.9594 0.7196 1
2136 2154 -66.033 0.000 0.9577 0.6947 1
2136 2155 -88.016 0.000 0.9544 0.6853 1
2136 2156 -90.035 0.000 0.9673 0.6947 1
2136 2158 -114.035 0.000 0.9616 0.6947 1
2139 2145 -28.031 0.000 0.9571 0.6954 1
2140 2141 -2.017 0.000 0.9899 0.8138 1
2140 2143 -12.011 0.000 0.9595 0.6459 1
2140 2144 -16.037 0.000 0.9748 0.7051 1
2140 2145 -26.018 0.000 0.9841 0.7802 1
2140 2146 -28.031 0.000 0.9855 0.7810 1
2140 2150 -40.038 0.000 0.9514 0.6464 1
2140 2152 -50.019 0.000 0.9739 0.7474 1
2140 2153 -52.032 0.000 0.9818 0.7602 1
2140 2154 -54.047 0.000 0.9748 0.7363 1
2140 2155 -76.030 0.000 0.9573 0.6677 1
2140 2156 -78.049 0.000 0.9656 0.6667 1
2141 2143 -9.994 0.000 0.9747 0.7566 1
2141 2144 -14.020 0.000 0.9841 0.7978 1
2141 2145 -24.001 0.000 0.9924 0.8511 1
2141 2146 -26.014 0.000 0.9918 0.8750 1
2141 2149 -36.006 0.000 0.9431 0.7057 1
2141 2150 -38.021 0.000 0.9608 0.7381 1
2141 2152 -48.002 0.000 0.9836 0.7824 1
2141 2153 -50.015 0.000 0.9878 0.8448 1
2141 2154 -52.030 0.000 0.9959 0.8998 1
2141 2155 -74.013 0.000 0.9606 0.6677 1
2141 2156 -76.032 0.000 0.9869 0.8301 1
2141 2158 -100.032 0.000 0.9677 0.7016 1
2143 2145 -14.007 0.000 0.9737 0.7590 1
2143 2146 -16.020 0.000 0.9677 0.7036 1
2143 2147 -24.004 0.000 0.9629 0.7207 1
2143 2148 -25.001 0.000 0.9526 0.7190 1
2143 2149 -26.012 0.000 0.9608 0.7190 1
2143 2152 -38.008 0.000 0.9774 0.7316 1
2143 2153 -40.021 0.000 0.9791 0.7667 1
2143 2154 -42.036 0.000 0.9769 0.7566 1
2143 2155 -64.019 0.000 0.9652 0.6853 1
2143 2156 -66.038 0.000 0.9806 0.7566 1
2143 2158 -90.038 0.000 0.9733 0.7016 1
2144 2145 -9.981 0.000 0.9795 0.7679 1
2144 2146 -11.994 0.000 0.9806 0.7630 1
2144 2150 -24.001 0.000 0.9783 0.7381 1
2144 2152 -33.982 0.000 0.9722 0.6991 1
2144 2153 -35.995 0.000 0.9840 0.7716 1
2144 2154 -38.010 0.000 0.9823 0.7766 1
2144 2156 -62.012 0.000 0.9853 0.7842 1
2145 2146 -2.013 0.000 0.9865 0.8662 1
2145 2147 -9.997 0.000 0.9525 0.7034 1
2145 2148 -10.994 0.000 0.9398 0.6830 1
2145 2149 -12.005 0.000 0.9443 0.6830 1
2145 2152 -24.001 0.000 0.9923 0.8810 1
2145 2153 -26.014 0.000 0.9906 0.8743 1
2145 2154 -28.029 0.000 0.9905 0.8454 1
2145 2155 -50.012 0.000 0.9669 0.7332 1
2145 2156 -52.031 0.000 0.9863 0.8369 1
2145 2158 -76.031 0.000 0.9823 0.7749 1
2146 2152 -21.988 0.000 0.9721 0.7583 1
2146 2153 -24.001 0.000 0.9886 0.8205 1
2146 2154 -26.016 0.000 0.9919 0.8538 1
2146 2155 -47.999 0.000 0.9652 0.6965 1
2146 2156 -50.018 0.000 0.9836 0.8246 1
2146 2158 -74.018 0.000 0.9717 0.7366 1
2147 2152 -14.004 0.000 0.9601 0.7059 1
2147 2153 -16.017 0.000 0.9609 0.7146 1
2148 2149 -1.011 0.000 0.9471 0.7383 1
2148 2152 -13.007 0.000 0.9461 0.6893 1
2148 2153 -15.020 0.000 0.9533 0.7042 1
2149 2152 -11.996 0.000 0.9514 0.6849 1
2149 2153 -14.009 0.000 0.9592 0.7042 1
2150 2153 -11.994 0.000 0.9663 0.7185 1
2150 2154 -14.009 0.000 0.9646 0.7185 1
2150 2156 -38.011 0.000 0.9698 0.7185 1
2152 2153 -2.013 0.000 0.9832 0.8459 1
2152 2154 -4.028 0.000 0.9763 0.7570 1
2152 2155 -26.011 0.000 0.9671 0.7332 1
2152 2156 -28.030 0.000 0.9876 0.8081 1
2152 2158 -52.030 0.000 0.9822 0.7700 1
2153 2154 -2.015 0.000 0.9910 0.8046 1
2153 2155 -23.998 0.000 0.9655 0.6774 1
2153 2156 -26.017 0.000 0.9870 0.8083 1
2153 2158 -50.017 0.000 0.9771 0.7366 1
2154 2155 -21.983 0.000 0.9684 0.6965 1
2154 2156 -24.002 0.000 0.9903 0.8388 1
2154 2158 -48.002 0.000 0.9849 0.7864 1
2155 2156 -2.019 0.000 0.9668 0.6965 1
2155 2158 -26.019 0.000 0.9727 0.7332 1
2156 2158 -24.000 0.000 0.9866 0.7852 1
nf_output/summaryresult.tsv 0000644 0000000 0000000 00000000162 14572074170 015277 0 ustar root root Filename Vendor Model MS1s MS2s
Prod4_s_erythr_EE_YMG_1week.mzML Thermo Fisher Scientific Q Exactive HF 2920 4793
nf_output/library_intermediate/ 0000755 0000000 0000000 00000000000 14572074576 016016 5 ustar root root nf_output/library_intermediate/merged_results.tsv 0000644 0000000 0000000 00000026374 14572074576 021614 0 ustar root root #Scan# SpectrumFile Annotation OrigAnnotation Protein dbIndex numMods matchOrientation startMass Charge MQScore p-value isDecoy StrictEnvelopeScore UnstrictEvelopeScore CompoundName Organism FileScanUniqueID FDR LibraryName mzErrorPPM LibMetaData Smiles Inchi LibSearchSharedPeaks Abundance ParentMassDiff SpecMZ ExactMass LibrarySpectrumID
227 specs_ms.mgf *..* :698 1144 -1 0 252.109 1 0.979457 0 0 560869000.0 1982.01 2'-deoxyadenosine CollisionEnergy:102040 M+H BERKELEY-LAB temp/specs_ms.mgf227 -1 BERKELEY-LAB.mgf 0.0 6 0 0.0 252.109 0 CCMSLIB00010103132
647 specs_ms.mgf *..* :4445 5427 -1 0 339.29 1 0.977828 0 0 3002450.0 1987.02 Spectral Match to Monoelaidin from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf647 -1 GNPS-NIST14-MATCHES.mgf 2.9682 11 0 0.00100708 339.289 0 CCMSLIB00003139914
1795 specs_ms.mgf *..* :2483 2100 -1 0 732.553 1 0.976271 0 0 127845000.0 11964.7 Spectral Match to 1-(9Z-Octadecenoyl)-2-tetradecanoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1795 -1 GNPS-NIST14-MATCHES.mgf 0.0 8 0 0.0 732.553 0 CCMSLIB00003136587
1863 specs_ms.mgf *..* :8175 958 -1 0 786.597 1 0.972342 0 0 1662550.0 53975.5 Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1863 -1 GNPS-NIST14-MATCHES.mgf 3.8021 6 0 0.00299072 786.6 0 CCMSLIB00003135444
246 specs_ms.mgf *..* :4371 2613 -1 0 256.263 1 0.971838 0 0 2967350.0 1992.1 Spectral Match to Palmitamide from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf246 -1 GNPS-NIST14-MATCHES.mgf 0.0 10 0 0.0 256.263 0 CCMSLIB00003137100
1831 specs_ms.mgf *..* :1742 5663 -1 0 758.567 1 0.971015 0 0 1093110.0 54983.6 Spectral Match to 1-Hexadecanoyl-2-octadecadienoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1831 -1 GNPS-NIST14-MATCHES.mgf 3.9426 6 0 0.00299072 758.57 0 CCMSLIB00003140150
1813 specs_ms.mgf *..* :2572 3351 -1 0 746.574 1 0.970896 0 0 2883830.0 6944.59 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1813 -1 GNPS-NIST14-MATCHES.mgf 8.01186 7 0 0.00598145 746.568 0 CCMSLIB00003137838
1844 specs_ms.mgf *..* :2501 85 -1 0 772.586 1 0.967694 0 0 12134500.0 42902.5 Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1844 -1 GNPS-NIST14-MATCHES.mgf 3.87105 7 0 0.00299072 772.583 0 CCMSLIB00003134571
1814 specs_ms.mgf *..* :2431 285 -1 0 746.588 1 0.963442 0 0 1918220.0 17901.9 Spectral Match to 1-Hexadecyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1814 -1 GNPS-NIST14-MATCHES.mgf 25.4249 6 0 0.0189819 746.607 0 CCMSLIB00003134771
1797 specs_ms.mgf *..* :2493 1621 -1 0 734.568 1 0.963007 0 0 50631400.0 30840.2 Spectral Match to 1-Stearoyl-2-myristoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1797 -1 GNPS-NIST14-MATCHES.mgf 1.32944 7 0 0.000976562 734.569 0 CCMSLIB00003136108
1887 specs_ms.mgf *..* :2461 3720 -1 0 810.6 1 0.959301 0 0 16863600.0 42883.3 Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1887 -1 GNPS-NIST14-MATCHES.mgf 0.0 10 0 0.0 810.6 0 CCMSLIB00003138207
1313 specs_ms.mgf *..* :3607 4039 -1 0 522.36 1 0.949017 0 0 1708930.0 2000.0 Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1313 -1 GNPS-NIST14-MATCHES.mgf 9.58129 7 0 0.00500488 522.355 0 CCMSLIB00003138526
1861 specs_ms.mgf *..* :2601 4465 -1 0 782.568 1 0.948579 0 0 10148400.0 32982.2 Spectral Match to 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine from NIST14 M+Na GNPS-NIST14-MATCHES temp/specs_ms.mgf1861 -1 GNPS-NIST14-MATCHES.mgf 2.57378 9 0 0.00201416 782.57 0 CCMSLIB00003138952
194 specs_ms.mgf *..* :4012 3262 -1 0 245.129 1 0.930114 0 0 486541.0 2936.84 Spectral Match to Phe-Pro from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf194 -1 GNPS-NIST14-MATCHES.mgf 0.0 6 0 0.0 245.129 0 CCMSLIB00003137749
1192 specs_ms.mgf *..* :4613 3668 -1 0 482.321 1 0.929561 0 0 389907.0 1987.37 Spectral Match to 1-Pentadecanoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1192 -1 GNPS-NIST14-MATCHES.mgf 6.20069 8 0 0.00299072 482.324 0 CCMSLIB00003138155
389 specs_ms.mgf *..* :4719 5011 -1 0 284.3 1 0.925303 0 0 6162870.0 2804.86 Spectral Match to Octadecanamide from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf389 -1 GNPS-NIST14-MATCHES.mgf 17.4969 7 0 0.00497437 284.295 0 CCMSLIB00003139498
243 specs_ms.mgf *..* :3908 2039 -1 0 255.232 1 0.915859 0 0 677884.0 1828.78 Spectral Match to cis-9-Hexadecenoic acid from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf243 -1 GNPS-NIST14-MATCHES.mgf 0.0 9 0 0.0 255.232 0 CCMSLIB00003136526
786 specs_ms.mgf *..* :406 130 -1 0 371.1 1 0.908153 0 0 2493310.0 12763.2 CAMPTOTHECIN M+Na LEAFBOT temp/specs_ms.mgf786 -1 LEAFBOT.mgf 2.71377 6 0 0.00100708 371.101 0 CCMSLIB00011427902
1820 specs_ms.mgf *..* :2623 2623 -1 0 748.484 1 0.907132 0 0 1094960.0 2982.25 Massbank:EA019109 Clarithromycin|6-O-Methylerythromycin|(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyl- [M+H]+ MASSBANK temp/specs_ms.mgf1820 -1 MASSBANK.mgf 1.30472 6 0 0.000976562 748.485 0 CCMSLIB00000207364
1888 specs_ms.mgf *..* :15777 15777 -1 0 812.617 1 0.898718 0 0 2278380.0 10947.9 PC(18:0/20:3); [M+H]+ C46H87N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1888 -1 PNNL-LIPIDS-POSITIVE.mgf 2.47861 6 0 0.00201416 812.615 0 CCMSLIB00010085793
1319 specs_ms.mgf *..* :3997 4588 -1 0 524.367 1 0.896324 0 0 2611660.0 6722.38 Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1319 -1 GNPS-NIST14-MATCHES.mgf 7.56586 8 0 0.00396729 524.371 0 CCMSLIB00003139075
1835 specs_ms.mgf *..* :15155 15155 -1 0 762.601 1 0.889384 0 0 1543940.0 1998.16 PC(16:0/18:0); [M+H]+ C42H85N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1835 -1 PNNL-LIPIDS-POSITIVE.mgf 7.92352 7 0 0.00604248 762.595 0 CCMSLIB00010084506
1912 specs_ms.mgf *..* :23159 23159 -1 0 834.601 1 0.884351 0 0 6147950.0 46888.8 PC(18:0/22:6); [M+H]+ C48H85N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1912 -1 PNNL-LIPIDS-POSITIVE.mgf 0.0 7 0 0.0 834.601 0 CCMSLIB00010094563
1796 specs_ms.mgf *..* :2680 2680 -1 0 734.469 1 0.88187 0 0 78573300.0 6895.62 (-)-Erythromycin - 40.0 eV M+H BIRMINGHAM-UHPLC-MS-POS temp/specs_ms.mgf1796 -1 BIRMINGHAM-UHPLC-MS-POS.mgf 1.32962 7 0 0.000976562 734.468 0 CCMSLIB00006117162
1878 specs_ms.mgf *..* :19573 19573 -1 0 800.617 1 0.879997 0 0 12164200.0 42940.9 PC(18:2/19:0); [M+H]+ C45H87N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1878 -1 PNNL-LIPIDS-POSITIVE.mgf 2.51576 6 0 0.00201416 800.615 0 CCMSLIB00010090977
1875 specs_ms.mgf *..* :5825 5825 -1 0 796.586 1 0.878044 0 0 6292180.0 23930.0 PC(17:0/20:4); [M+H]+ C45H83N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1875 -1 PNNL-LIPIDS-POSITIVE.mgf 0.0 6 0 0.0 796.586 0 CCMSLIB00010064819
355 specs_ms.mgf *..* :2044 2536 -1 0 277.216 1 0.866895 0 0 156922.0 1782.05 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf355 -1 GNPS-NIST14-MATCHES.mgf 0.0 7 0 0.0 277.216 0 CCMSLIB00003137023
182 specs_ms.mgf *..* :11 11 -1 0 243.232 1 0.86015 0 0 6775.0 5591.72 pentadecanoic acid [M+H]+ GNPS-SCIEX-LIBRARY temp/specs_ms.mgf182 -1 GNPS-SCIEX-LIBRARY.mgf 0.0 6 0 0.0 243.232 0 CCMSLIB00006581635
43 specs_ms.mgf *..* :13533 25532 -1 0 211.144 1 0.852844 0 0 3560.0 10358.7 Massbank:PR311142 Cyclo(leucylprolyl) M+H MASSBANK temp/specs_ms.mgf43 -1 MASSBANK.mgf 9.46701 6 0 0.0019989 211.142 0 CCMSLIB00005739084
51 specs_ms.mgf *..* :679 1433 -1 0 214.09 1 0.852799 0 0 160118000.0 12967.9 MassbankEU:SM878901 N-Butylbenzenesulfonamide [M+H]+ MASSBANKEU temp/specs_ms.mgf51 -1 MASSBANKEU.mgf 0.0 7 0 0.0 214.09 0 CCMSLIB00000842040
1776 specs_ms.mgf *..* :1754 2802 -1 0 716.459 1 0.849976 0 0 6742860.0 9941.94 Spectral Match to Erythromycin from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf1776 -1 GNPS-NIST14-MATCHES.mgf 1.36304 13 0 0.000976562 716.458 0 CCMSLIB00003137289
1439 specs_ms.mgf *..* :2578 3297 -1 0 563.552 1 0.844297 0 0 5172120.0 1956.06 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 2M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1439 -1 GNPS-NIST14-MATCHES.mgf 1.73287 11 0 0.000976562 563.551 0 CCMSLIB00003137784
643 specs_ms.mgf *..* :10634 25 -1 0 338.341 1 0.828902 0 0 803472.0 1896.89 Spectral Match to 13-Docosenamide, (Z)- from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf643 -1 GNPS-NIST14-MATCHES.mgf 2.97652 6 0 0.00100708 338.342 0 CCMSLIB00003134511
284 specs_ms.mgf *..* :4218 5408 -1 0 265.252 1 0.815455 0 0 1406980.0 4790.69 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 M+H-NH3 GNPS-NIST14-MATCHES temp/specs_ms.mgf284 -1 GNPS-NIST14-MATCHES.mgf 0.0 8 0 0.0 265.252 0 CCMSLIB00003139895
25 specs_ms.mgf *..* :2453 2707 -1 0 205.195 1 0.812919 0 0 39716.9 3187.69 Spectral Match to cis-7,10,13,16-Docosatetraenoic acid from NIST14 205.2 GNPS-NIST14-MATCHES temp/specs_ms.mgf25 -1 GNPS-NIST14-MATCHES.mgf 0.0 6 0 0.0 205.195 0 CCMSLIB00003137194
376 specs_ms.mgf *..* :8245 31 -1 0 282.279 1 0.79133 0 0 606694.0 8380.0 Spectral Match to 9-Octadecenamide, (Z)- from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf376 -1 GNPS-NIST14-MATCHES.mgf 0.0 7 0 0.0 282.279 0 CCMSLIB00003134517
1357 specs_ms.mgf *..* :1948 4809 -1 0 536.165 1 0.763425 0 0 422790.0 12262.4 Contaminants septum vial Thermo C4000-53 and C4000-54 serie M+H GNPS-LIBRARY temp/specs_ms.mgf1357 -1 GNPS-LIBRARY.mgf 1.93522 6 0 0.0010376 536.166 0 CCMSLIB00005436264
17 specs_ms.mgf *..* :2446 7522 -1 0 203.179 1 0.757302 0 0 5870340.0 2444.21 1-methyl-4-methylidene-7-(propan-2-yl)-1,2,3,3a,4,5,6,8a-octahydroazulen-1-ol M-H2O+H GNPS-LIBRARY temp/specs_ms.mgf17 -1 GNPS-LIBRARY.mgf 0.0 6 0 0.0 203.179 0 CCMSLIB00005725033
1839 specs_ms.mgf *..* :17251 17251 -1 0 768.554 1 0.747798 0 0 929144.0 26119.1 PE(18:0/20:4); [M+H]+ C43H79N1O8P1 M+H PNNL-LIPIDS-POSITIVE temp/specs_ms.mgf1839 -1 PNNL-LIPIDS-POSITIVE.mgf 6.51208 9 0 0.00500488 768.549 0 CCMSLIB00010088655
1265 specs_ms.mgf *..* :3876 283 -1 0 510.356 1 0.726763 0 0 1629340.0 9721.71 Spectral Match to 1-Heptadecanoyl-sn-glycero-3-phosphocholine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf1265 -1 GNPS-NIST14-MATCHES.mgf 0.0 9 0 0.0 510.356 0 CCMSLIB00003134769
364 specs_ms.mgf *..* :2297 6919 -1 0 279.233 1 0.724453 0 0 225900.0 2579.91 NCGC00381425-01!8-hydroxy-8-(3-octyloxiran-2-yl)octanoic acid [IIN-based on: CCMSLIB00000846585] [M-2H2O+H]+ GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf364 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 3.60659 7 0 0.00100708 279.232 0 CCMSLIB00005722215
1830 specs_ms.mgf *..* :901 922 -1 0 756.553 1 0.709311 0 0 287491.0 1967.28 Spectral Match to 1,2-Dihexadecanoyl-sn-glycero-3-phosphocholine from NIST14 M+Na GNPS-NIST14-MATCHES temp/specs_ms.mgf1830 -1 GNPS-NIST14-MATCHES.mgf 0.0 7 0 0.0 756.553 0 CCMSLIB00003135408
nf_output/metadata/ 0000755 0000000 0000000 00000000000 14572074165 013372 5 ustar root root nf_output/metadata/merged_metadata.tsv 0000644 0000000 0000000 00000000001 14572074165 017222 0 ustar root root
nf_resume_cmd.sh 0000644 0000000 0000000 00000001173 14572074155 012732 0 ustar root root nextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_parameters.yaml -w /data/nf_data/server/nf_work/0df811f274154242a7b349ac5e8d4b91 -with-report /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_report.html -with-timeline /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/0df811f274154242a7b349ac5e8d4b91/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/0df811f274154242a7b349ac5e8d4b91 -c /app/launchserver/nextflow.config submission_parameters.yaml 0000644 0000000 0000000 00000001567 14572074155 015101 0 ustar root root create_time: 2024-03-06 06:07:21 PST-0800
description: Prod_4
fragment_tolerance: '0.02'
input_libraries: LIBRARYLOCATION/LC/LIBRARY
input_spectra: USERUPLOAD/CGeibel/Producer and Control sheets spotter/Prod4_s_erythr_EE_YMG_1week.mzML
library_analog_search: '0'
library_min_cosine: '0.7'
library_min_matched_peaks: '6'
library_topk: '1'
massql_filter: None
metadata_filename: ''
metadata_per_file_grouping: 'No'
min_cluster_size: '2'
min_peak_intensity: '0.0'
networking_max_shift: '1999'
networking_min_cosine: '0.7'
networking_min_matched_peaks: '6'
pm_tolerance: '0.02'
precursor_filter: 'yes'
redu_metadata_integration: 'No'
task: 0df811f274154242a7b349ac5e8d4b91
topology: classic
topology_cliquemincosine: '0.7'
topology_maxcomponent: '100'
topology_topk: '10'
usi: ''
window_filter: 'yes'
workflow_version: SERVER:0.1.2;WORKFLOW:0.5.8
workflowname: classical_networking_workflow
workflowdisplay.yaml 0000644 0000000 0000000 00000026102 14572074155 013713 0 ustar root root name: classical_networking_workflow
displayname: STUFF
Views:
- name: Files Summary
displayname: Files Summary
viewname: filesummary
displaytype: datatable
parameters:
filename: nf_output/summaryresult.tsv
columns:
- title: "Visualize"
data:
- title: "Filename"
data: "Filename"
- title: "Vendor"
data: "Vendor"
- title: "Model"
data: "Model"
- title: "MS1s"
data: "MS1s"
- title: "MS2s"
data: "MS2s"
columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) {
return `
View LCMS Run
`;}}]'
- name: Cluster Summary
displayname: Cluster Summary
viewname: clustersummary
displaytype: datatable_serverbig
parameters:
filename: nf_output/networking/clustersummary_with_network.tsv
columns:
- title: "View"
data:
- title: "Cluster"
data: "cluster index"
- title: "Parent mass"
data: "parent mass"
- title: "# spectra"
data: "number of spectra"
- title: "precursor charge"
data: "precursor charge"
- title: "RTMean (Min)"
data: "RTMean"
- title: "sum(precursor intensity)"
data: "sum(precursor intensity)"
columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) {
var filterdict = {
type: "select",
param: row["cluster index"],
column: "#ClusterIdx"
};
return `
View Spectrum
View Raw Spectra in Cluster
`;}}]'
- name: Library Match Results
displayname: Library Match Results
viewname: librarymatches
displaytype: datatable #datatable
parameters:
filename: nf_output/library/merged_results_with_gnps.tsv
columns:
- title: "View"
data:
- title: "#Scan#"
data: "#Scan#"
- title: "Compound_Name"
data: "Compound_Name"
- title: "Ion"
data: Ion_Source
- title: "Precursor m/z"
data: SpecMZ
- title: "Cosine"
data: MQScore
- title: "Shared Peaks"
data: SharedPeaks
- title: "MassDiff"
data: MassDiff
- title: "Adduct"
data: Adduct
- title: "SpectrumID"
data: SpectrumID
- title: "Smiles"
data: Smiles
columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) {
return `
View Mirror
`;}},
{"targets": 10,"data": null,"render": function ( data, type, row, meta ) {
return `
`;}},]'
- name: Network Components List
displayname: Network Components List
viewname: networkcomponents
displaytype: datatable_serverbig
parameters:
filename: nf_output/networking/component_summary.tsv
columns:
- title: "View"
data:
- title: "Component Number"
data: "component_id"
- title: "Number of Nodes"
data: "number_of_nodes"
- title: "Number of Edges"
data: "number_of_edges"
columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) {
return `
View Component
`;}},]'
- name: Raw Spectra List
displayname: Raw Spectra List
viewname: rawspectra
displaytype: datatable_serverbig
parameters:
filename: nf_output/clustering/clusterinfo.tsv
columns:
- title: "View"
data:
- title: "Cluster"
data: "#ClusterIdx"
- title: "Filename"
data: "#Filename"
- title: "Scan"
data: "#Scan"
- title: "Parent Mass"
data: "#ParentMass"
- title: "Charge"
data: "#Charge"
- title: "RT"
data: "#RetTime"
- title: "PrecIntensity"
data: "#PrecIntensity"
columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) {
return `
View Original Spectrum
View Mirror
View LCMS Run
`;}}]'
- name: Network Pairs List
displayname: Network Pairs List
viewname: pairslist
displaytype: datatable_serverbig
parameters:
filename: nf_output/networking/pairs_with_components.tsv
columns:
- title: "View"
data:
- title: "CLUSTERID1"
data: CLUSTERID1
- title: "CLUSTERID2"
data: CLUSTERID2
- title: "DeltaMZ"
data: DeltaMZ
- title: "Cosine"
data: Cosine
- title: "MatchedPeaks"
data: MatchedPeaks
- title: "ComponentIndex"
data: ComponentIndex
columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) {
return `
View Mirror
`;}}]'
- name: section
displayname: Network Visualizations
viewname: section
displaytype: section
- name: Visualize Network in Browser
displayname: Visualize Full Network in Browser
viewname: visualizefullnetwork
displaytype: linkout
parameters:
baseurl: /dashboards/networkviewer
urlparam:
- usi:mzdata:OMETATASK-[task]:nf_output/networking/network.graphml
- usi-mgf:mzdata:OMETATASK-[task]:nf_output/clustering/specs_ms.mgf
- name: Visualize Network w/ Singletons in Browser
displayname: Visualize Full Network w/ Singletons in Browser
viewname: visualizefullsingletonnetwork
displaytype: linkout
parameters:
baseurl: /dashboards/networkviewer
urlparam:
- usi:mzdata:OMETATASK-[task]:nf_output/networking/network_singletons.graphml
- usi-mgf:mzdata:OMETATASK-[task]:nf_output/clustering/specs_ms.mgf
- name: Export Network in Cytoscape
displayname: Export Network in Cytoscape
viewname: visualizecytoscape
displaytype: linkout
parameters:
baseurl: https://cytoscape.gnps2.org/process
urlparam:
- task:[task]
- name: Export Network in Cytoscape with Singletons
displayname: Export Network in Cytoscape with Singletons
viewname: visualizecytoscapesingleton
displaytype: linkout
parameters:
baseurl: https://cytoscape.gnps2.org/process
urlparam:
- task:[task]
- override_path:nf_output/networking/network_singletons.graphml
- name: section
displayname: Downstream Analysis
viewname: section
displaytype: section
- name: Downstream Analysis - Run Transitive Alignments
displayname: Downstream Analysis - Run Transitive Alignments
viewname: downstreamtransitive
displaytype: linkout
parameters:
baseurl: /workflowinput
urlparam:
- workflowname:Transitive_alignment_workflow
hashparam:
- input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml
- input_pairs:TASKLOCATION/[task]/nf_output/networking/merged_pairs.tsv
- input_spectra:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf
- description:Downstream from [task] Classical Molecular Networking
- name: Downstream Analysis - Overlay Custom Network
displayname: Downstream Analysis - Overlay Custom Network
viewname: downstreamoverlay
displaytype: linkout
parameters:
baseurl: /workflowinput
urlparam:
- workflowname:gnps2_network_overlay_workflow
hashparam:
- input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml
- input_mgf:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf
- description:Downstream from [task] Classical Molecular Networking
- name: section
displayname: Download Network Files
viewname: section
displaytype: section
- name: Download Network GraphML
displayname: Download Network GraphML
viewname: graphml
displaytype: download
parameters:
filename: nf_output/networking/network.graphml
- name: Download Network with Singletons GraphML
displayname: Download Network with Singletons GraphML
viewname: graphmlsingletons
displaytype: download
parameters:
filename: nf_output/networking/network_singletons.graphml
- name: Download Consensus MS/MS MGF
displayname: Download Consensus MS/MS MGF
viewname: specms
displaytype: download
parameters:
filename: nf_output/clustering/specs_ms.mgf
- name: Download Merged Metadata File
displayname: Download Merged Metadata File
viewname: metadatadownload
displaytype: download
parameters:
filename: nf_output/metadata/merged_metadata.tsv