flow_filelinking.yaml 0000644 0000000 0000000 00000011340 14616260244 013766 0 ustar root root - parameter: input_spectra
target: input_spectra/specs_ms.mgf
- parameter: input_libraries
target: input_libraries/MMV_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/BMDMS-NP.mgf
- parameter: input_libraries
target: input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/LEAFBOT.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf
- parameter: input_libraries
target: input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf
- parameter: input_libraries
target: input_libraries/RESPECT.mgf
- parameter: input_libraries
target: input_libraries/MIADB.mgf
- parameter: input_libraries
target: input_libraries/NEO-MSMS.mgf
- parameter: input_libraries
target: input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf
- parameter: input_libraries
target: input_libraries/CASMI.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/PSU-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/IQAMDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf
- parameter: input_libraries
target: input_libraries/XANTHONES-DB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/HMDB.mgf
- parameter: input_libraries
target: input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf
- parameter: input_libraries
target: input_libraries/MMV_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MASSBANK.mgf
- parameter: input_libraries
target: input_libraries/BILELIB19.mgf
- parameter: input_libraries
target: input_libraries/GNPS-IOBA-NHC.mgf
- parameter: input_libraries
target: input_libraries/GNPS-MSMLS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-EMBL-MCF.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/MONA.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf
- parameter: input_libraries
target: input_libraries/UM-NPDC.mgf
- parameter: input_libraries
target: input_libraries/LDB_POSITIVE.mgf
- parameter: input_libraries
target: input_libraries/MASSBANKEU.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf
- parameter: input_libraries
target: input_libraries/GNPS-COLLECTIONS-MISC.mgf
- parameter: input_libraries
target: input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIST14-MATCHES.mgf
- parameter: input_libraries
target: input_libraries/PNNL-LIPIDS-NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-FAULKNERLEGACY.mgf
- parameter: input_libraries
target: input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/PHENOLICSDB.mgf
- parameter: input_libraries
target: input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf
- parameter: input_libraries
target: input_libraries/BERKELEY-LAB.mgf
- parameter: input_libraries
target: input_libraries/SUMNER.mgf
- parameter: input_libraries
target: input_libraries/CMMC-LIBRARY.mgf
- parameter: input_libraries
target: input_libraries/ELIXDB-LICHEN-DATABASE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.mgf
- parameter: input_libraries
target: input_libraries/LDB_NEGATIVE.mgf
- parameter: input_libraries
target: input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf
- parameter: input_libraries
target: input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf
- parameter: input_libraries
target: input_libraries/GNPS-SCIEX-LIBRARY.mgf
input_libraries/ 0000755 0000000 0000000 00000000000 14616260244 012754 5 ustar root root input_libraries/HMDB.mgf 0000777 0000000 0000000 00000000000 14616260244 027002 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HMDB.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-NEG.mgf 0000777 0000000 0000000 00000000000 14616260244 034376 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-NEG.mgf ustar root root input_libraries/MASSBANK.mgf 0000777 0000000 0000000 00000000000 14616260244 030154 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANK.mgf ustar root root input_libraries/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 036544 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SAM-SIK-KANG-LEGACY-LIBRARY.mgf ustar root root input_libraries/MMV_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14616260244 031420 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_NEGATIVE.mgf ustar root root input_libraries/XANTHONES-DB.mgf 0000777 0000000 0000000 00000000000 14616260244 031242 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/XANTHONES-DB.mgf ustar root root input_libraries/GNPS-PRESTWICKPHYTOCHEM.mgf 0000777 0000000 0000000 00000000000 14616260244 034560 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-PRESTWICKPHYTOCHEM.mgf ustar root root input_libraries/RESPECT.mgf 0000777 0000000 0000000 00000000000 14616260244 027770 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/RESPECT.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART2.mgf 0000777 0000000 0000000 00000000000 14616260244 034762 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART2.mgf ustar root root input_libraries/ELIXDB-LICHEN-DATABASE.mgf 0000777 0000000 0000000 00000000000 14616260244 033700 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ELIXDB-LICHEN-DATABASE.mgf ustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14616260244 040110 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-NEGATIVE.mgf ustar root root input_libraries/GNPS-D2-AMINO-LIPID-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 035206 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-D2-AMINO-LIPID-LIBRARY.mgf ustar root root input_libraries/LEAFBOT.mgf 0000777 0000000 0000000 00000000000 14616260244 027706 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LEAFBOT.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION1.mgf 0000777 0000000 0000000 00000000000 14616260244 035546 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION1.mgf ustar root root input_libraries/MIADB.mgf 0000777 0000000 0000000 00000000000 14616260244 027206 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MIADB.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 14616260244 042727 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVustar root root input_libraries/GNPS-MSMLS.mgf 0000777 0000000 0000000 00000000000 14616260244 030656 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-MSMLS.mgf ustar root root input_libraries/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 035756 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-NEGATIVE-LIBRARY.mgf ustar root root input_libraries/GNPS-SCIEX-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 033022 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SCIEX-LIBRARY.mgf ustar root root input_libraries/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 035516 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf ustar root root input_libraries/GNPS-EMBL-MCF.mgf 0000777 0000000 0000000 00000000000 14616260244 031334 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-EMBL-MCF.mgf ustar root root input_libraries/BMDMS-NP.mgf 0000777 0000000 0000000 00000000000 14616260244 030110 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BMDMS-NP.mgf ustar root root input_libraries/GNPS-IOBA-NHC.mgf 0000777 0000000 0000000 00000000000 14616260244 031330 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-IOBA-NHC.mgf ustar root root input_libraries/BILELIB19.mgf 0000777 0000000 0000000 00000000000 14616260244 030206 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BILELIB19.mgf ustar root root input_libraries/CASMI.mgf 0000777 0000000 0000000 00000000000 14616260244 027246 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CASMI.mgf ustar root root input_libraries/IQAMDB.mgf 0000777 0000000 0000000 00000000000 14616260244 027450 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/IQAMDB.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 14616260244 042140 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-SMALLMOLECULEPHARMACOLOGICALLYACTIVE.ustar root root input_libraries/MMV_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14616260244 031520 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MMV_POSITIVE.mgf ustar root root input_libraries/NEO-MSMS.mgf 0000777 0000000 0000000 00000000000 14616260244 030152 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/NEO-MSMS.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 14616260244 043027 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVustar root root input_libraries/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14616260244 040210 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-PESTICIDES-POSITIVE.mgf ustar root root input_libraries/GNPS-NUTRI-METAB-FEM-POS.mgf 0000777 0000000 0000000 00000000000 14616260244 034456 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NUTRI-METAB-FEM-POS.mgf ustar root root input_libraries/GNPS-FAULKNERLEGACY.mgf 0000777 0000000 0000000 00000000000 14616260244 033260 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-FAULKNERLEGACY.mgf ustar root root input_libraries/DMIM-DRUG-METABOLITE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 035602 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DMIM-DRUG-METABOLITE-LIBRARY.mgf ustar root root input_libraries/GNPS-NIST14-MATCHES.mgf 0000777 0000000 0000000 00000000000 14616260244 033100 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIST14-MATCHES.mgf ustar root root input_libraries/PSU-MSMLS.mgf 0000777 0000000 0000000 00000000000 14616260244 030456 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PSU-MSMLS.mgf ustar root root input_libraries/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 035624 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/ECG-ACYL-ESTERS-C4-C24-LIBRARY.mgf ustar root root input_libraries/UM-NPDC.mgf 0000777 0000000 0000000 00000000000 14616260244 027664 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/UM-NPDC.mgf ustar root root input_libraries/PNNL-LIPIDS-POSITIVE.mgf 0000777 0000000 0000000 00000000000 14616260244 033540 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-POSITIVE.mgf ustar root root input_libraries/CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 036056 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-REFRAME-POSITIVE-LIBRARY.mgf ustar root root input_libraries/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf 0000777 0000000 0000000 00000000000 14616260244 040144 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/TUEBINGEN-NATURAL-PRODUCT-COLLECTION.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-POS.mgf 0000777 0000000 0000000 00000000000 14616260244 034262 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-POS.mgf ustar root root input_libraries/CMMC-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 031220 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/CMMC-LIBRARY.mgf ustar root root input_libraries/LDB_NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14616260244 031324 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_NEGATIVE.mgf ustar root root input_libraries/BERKELEY-LAB.mgf 0000777 0000000 0000000 00000000000 14616260244 031152 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BERKELEY-LAB.mgf ustar root root input_libraries/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 037030 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DEREPLICATOR_IDENTIFIED_LIBRARY.mgf ustar root root input_libraries/DRUGS-OF-ABUSE-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 034030 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/DRUGS-OF-ABUSE-LIBRARY.mgf ustar root root input_libraries/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 036756 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-NATURALPRODUCTSLIBRARY.mgf ustar root root input_libraries/PNNL-LIPIDS-NEGATIVE.mgf 0000777 0000000 0000000 00000000000 14616260244 033440 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PNNL-LIPIDS-NEGATIVE.mgf ustar root root input_libraries/GNPS-NIH-CLINICALCOLLECTION2.mgf 0000777 0000000 0000000 00000000000 14616260244 035550 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-NIH-CLINICALCOLLECTION2.mgf ustar root root input_libraries/PHENOLICSDB.mgf 0000777 0000000 0000000 00000000000 14616260244 031042 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/PHENOLICSDB.mgf ustar root root input_libraries/HCE-CELL-LYSATE-LIPIDS.mgf 0000777 0000000 0000000 00000000000 14616260244 033750 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/HCE-CELL-LYSATE-LIPIDS.mgf ustar root root input_libraries/GNPS-COLLECTIONS-MISC.mgf 0000777 0000000 0000000 00000000000 14616260244 033706 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-COLLECTIONS-MISC.mgf ustar root root input_libraries/BIRMINGHAM-UHPLC-MS-NEG.mgf 0000777 0000000 0000000 00000000000 14616260244 034202 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/BIRMINGHAM-UHPLC-MS-NEG.mgf ustar root root input_libraries/GNPS-LIBRARY.mgf 0000777 0000000 0000000 00000000000 14616260244 031300 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-LIBRARY.mgf ustar root root input_libraries/MONA.mgf 0000777 0000000 0000000 00000000000 14616260244 027042 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MONA.mgf ustar root root input_libraries/MASSBANKEU.mgf 0000777 0000000 0000000 00000000000 14616260244 030640 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/MASSBANKEU.mgf ustar root root input_libraries/SUMNER.mgf 0000777 0000000 0000000 00000000000 14616260244 027600 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/SUMNER.mgf ustar root root input_libraries/LDB_POSITIVE.mgf 0000777 0000000 0000000 00000000000 14616260244 031424 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/LDB_POSITIVE.mgf ustar root root input_libraries/GNPS-SELLECKCHEM-FDA-PART1.mgf 0000777 0000000 0000000 00000000000 14616260244 034760 2/data/nf_data/spectrallibraries/server/MGF/LC/LIBRARY/GNPS-SELLECKCHEM-FDA-PART1.mgf ustar root root input_spectra/ 0000755 0000000 0000000 00000000000 14616260244 012441 5 ustar root root input_spectra/specs_ms.mgf 0000777 0000000 0000000 00000000000 14616260244 030721 2/data/nf_data/useruploads/Xianghu/Corteva_dataset/specs_ms.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000022454 14616265161 012046 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002245 14616260244 013445 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: 3232258d36124077b4dc3e017a8103d6
OMETAUSER: Xianghu
create_time: 2024-05-06 15:57:12 PDT-0700
description: Test dataset
fragment_tolerance: '0.5'
input_libraries: /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/input_libraries
input_spectra: /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/input_spectra
library_analog_search: '0'
library_min_cosine: '0.7'
library_min_matched_peaks: '6'
library_topk: '1'
massql_filter: None
metadata_filename: NO_FILE
metadata_per_file_grouping: 'No'
min_cluster_size: '0'
min_peak_intensity: '0.0'
networking_max_shift: '1999'
networking_min_cosine: '0.5'
networking_min_matched_peaks: '4'
pm_tolerance: '2.0'
precursor_filter: 'yes'
publishdir: /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6
redu_metadata_integration: 'No'
task: 3232258d36124077b4dc3e017a8103d6
topology_maxcomponent: '100'
topology_topk: '10'
usi: ''
window_filter: 'yes'
workflow_version: SERVER:0.1.2;WORKFLOW:0.5.11
workflowname: classical_networking_workflow
job_report.html 0000644 0000000 0000000 00013701454 14616265160 012635 0 ustar root root
[crazy_wescoff] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[crazy_wescoff]
Workflow execution completed successfully!
Run times
06-May-2024 23:28:56 - 06-May-2024 23:38:58
( duration: 10m 2s )
135 succeeded
0 cached
0 ignored
0 failed
Nextflow command
nextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_parameters.yaml -w /data/nf_data/server/nf_work/3232258d36124077b4dc3e017a8103d6 -with-report /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/3232258d36124077b4dc3e017a8103d6' -c /app/launchserver/nextflow.config
CPU-Hours
0.8
Launch directory
/data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6
Work directory
/data/nf_data/server/nf_work/3232258d36124077b4dc3e017a8103d6
Project directory
/app/workflows_user/classical_networking_workflow
Script name
nf_workflow.nf
Script ID
df94e3ea401b655e3a10e602295419f1
Workflow session
7e7fb57f-b138-4fee-80f3-dd4440871819
Workflow profile
standard
Nextflow version
version 21.10.0, build 5640 (11-11-2021 18:27 UTC)
Resource Usage
These plots give an overview of the distribution of resource usage for each process.
CPU
Memory
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 00001073423 14616265161 013124 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14616260244 013201 5 ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000401321 14616265162 013541 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` [crazy_wescoff] - revision: df94e3ea40
[- ] process > prepInputFiles -
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[- ] process > splitNetworkComponents -
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executor > local (127)
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[- ] process > librarymergeResults -
[75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
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[- ] process > splitNetworkComponents -
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executor > local (128)
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[75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
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[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
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executor > local (128)
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[- ] process > librarymergeResults -
[75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
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[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[- ] process > librarymergeResults -
[75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
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[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[- ] process > librarymergeResults -
[75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
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[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[- ] process > librarymergeResults -
[75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
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[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[- ] process > librarymergeResults -
[75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
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[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[- ] process > librarymergeResults -
[75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
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[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[- ] process > librarymergeResults -
[75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
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[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[- ] process > librarymergeResults -
[75/02ea97] process > summaryLibrary (55) [ 98%] 59 of 60
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
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[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
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[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
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[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
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[- ] process > enrichClusterSummary -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[cc/b645d8] process > librarySearchData (40) [ 31%] 19 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[- ] process > filterNetwork -
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[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [ 0%] 0 of 1
executor > local (128)
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[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[- ] process > filterNetwork -
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[- ] process > splitNetworkComponents -
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executor > local (128)
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[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[- ] process > filterNetwork -
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executor > local (128)
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[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[- ] process > filterNetwork -
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executor > local (128)
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[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[- ] process > filterNetwork -
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executor > local (128)
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[- ] process > librarymergeResults -
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[- ] process > librarygetGNPSAnnotations -
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[- ] process > filterNetwork -
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executor > local (128)
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[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[- ] process > filterNetwork -
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executor > local (128)
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[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
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[- ] process > filterNetwork -
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[- ] process > enrichClusterSummary -
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executor > local (129)
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[5b/2e0e8a] process > librarySearchData (37) [ 51%] 31 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
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[- ] process > enrichNetworkEdges -
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[- ] process > enrichClusterSummary -
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executor > local (129)
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[5b/2e0e8a] process > librarySearchData (37) [ 51%] 31 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
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[- ] process > enrichNetworkEdges -
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[- ] process > enrichClusterSummary -
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[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (129)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[e9/960d56] process > librarySearchData (24) [ 53%] 32 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (129)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[67/0b8ef5] process > librarySearchData (18) [ 55%] 33 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (129)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[ce/5539d7] process > librarySearchData (41) [ 56%] 34 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (129)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[4f/cc0361] process > librarySearchData (32) [ 58%] 35 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (129)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[c8/f83dce] process > librarySearchData (33) [ 60%] 36 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (129)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[89/e8151f] process > librarySearchData (4) [ 61%] 37 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (129)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[01/1b6063] process > librarySearchData (38) [ 63%] 38 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (129)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[b5/3a3c0b] process > librarySearchData (27) [ 65%] 39 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (129)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[48/1fb674] process > librarySearchData (29) [ 70%] 42 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (129)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[48/1fb674] process > librarySearchData (29) [ 70%] 42 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[- ] process > enrichNetworkEdges -
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[48/1fb674] process > librarySearchData (29) [ 70%] 42 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [ 0%] 0 of 1
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[46/815211] process > librarySearchData (57) [ 71%] 43 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [ 0%] 0 of 1
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[10/5ce9a5] process > librarySearchData (10) [ 75%] 45 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [ 0%] 0 of 1
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[3a/eded47] process > librarySearchData (34) [ 76%] 46 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [ 0%] 0 of 1
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[7f/7699b0] process > librarySearchData (53) [ 78%] 47 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [ 0%] 0 of 1
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[7f/7699b0] process > librarySearchData (53) [ 78%] 47 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[0a/f270d8] process > librarySearchData (59) [ 80%] 48 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
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[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[60/fbb41f] process > librarySearchData (35) [ 81%] 49 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[7b/ff4c3f] process > librarySearchData (28) [ 83%] 50 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
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[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[06/bdfd69] process > librarySearchData (2) [ 85%] 51 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[91/1c3619] process > librarySearchData (15) [ 86%] 52 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[31/95f8c2] process > librarySearchData (9) [ 88%] 53 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[1c/1e0cc3] process > librarySearchData (48) [ 90%] 54 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[13/a04c10] process > librarySearchData (50) [ 91%] 55 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[f2/2344b8] process > librarySearchData (23) [ 93%] 56 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[c7/f415c3] process > librarySearchData (52) [ 95%] 57 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[a9/98a51c] process > librarySearchData (11) [ 96%] 58 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[60/8dea0d] process > librarySearchData (55) [ 98%] 59 of 60
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔
[- ] process > librarymergeResults -
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (130)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔
[- ] process > librarymergeResults [ 0%] 0 of 1
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (131)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔
[ef/34d6ae] process > librarymergeResults [ 0%] 0 of 1
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations -
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (131)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔
[ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[- ] process > librarygetGNPSAnnotations [ 0%] 0 of 1
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (132)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔
[ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[ab/27877f] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (133)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔
[ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ea/0e9ced] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (134)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔
[ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ea/0e9ced] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML [ 0%] 0 of 1
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (134)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔
[ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ea/0e9ced] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[c2/a5b666] process > createNetworkGraphML (1) [ 0%] 0 of 1
[- ] process > splitNetworkComponents -
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (135)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔
[ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ea/0e9ced] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[c2/a5b666] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[da/0dcdd1] process > splitNetworkComponents (1) [ 0%] 0 of 1
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (135)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔
[ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ea/0e9ced] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[c2/a5b666] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[da/0dcdd1] process > splitNetworkComponents (1) [100%] 1 of 1 ✔
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
executor > local (135)
[81/075c31] process > prepInputFiles (1) [100%] 1 of 1 ✔
[33/88f70d] process > filesummary (1) [100%] 1 of 1 ✔
[55/deaa65] process > mscluster (1) [100%] 1 of 1 ✔
[54/7591d7] process > librarySearchData (58) [100%] 60 of 60 ✔
[ef/34d6ae] process > librarymergeResults [100%] 1 of 1 ✔
[b6/450724] process > summaryLibrary (56) [100%] 60 of 60 ✔
[ab/27877f] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[c2/70411e] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[57/a071d9] process > calculatePairs (1) [100%] 1 of 1 ✔
[33/79085a] process > filterNetwork (1) [100%] 1 of 1 ✔
[56/d91c4e] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[21/303723] process > createMetadataFile (1) [100%] 1 of 1 ✔
[72/a55719] process > calculateGroupings (1) [100%] 1 of 1 ✔
[ea/0e9ced] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[c2/a5b666] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[da/0dcdd1] process > splitNetworkComponents (1) [100%] 1 of 1 ✔
[6a/2a20ff] process > createFeatureTable (1) [100%] 1 of 1 ✔
Completed at: 06-May-2024 23:39:02
Duration : 10m 4s
CPU hours : 0.8
Succeeded : 135
nf_cmd.sh 0000644 0000000 0000000 00000001163 14616260244 011344 0 ustar root root nextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_parameters.yaml -w /data/nf_data/server/nf_work/3232258d36124077b4dc3e017a8103d6 -with-report /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_dag.html -with-weblog http://localhost:4000/nf_weblog/3232258d36124077b4dc3e017a8103d6 -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14616265131 011604 5 ustar root root nf_output/temp_pairs/ 0000755 0000000 0000000 00000000000 14616264126 013752 5 ustar root root nf_output/temp_pairs/0.params_aligns.tsv 0000644 0000000 0000000 00001707133 14616264126 017502 0 ustar root root CLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3
1 2 -9.985 0.000 0.5788 0.5906 1
1 7 -18.428 0.000 0.6393 0.5462 1
1 31 -37.980 0.000 0.6637 0.6487 1
1 35 -39.995 0.000 0.6744 0.6495 1
1 61 -63.995 0.000 0.5407 0.5163 1
1 71 -68.026 0.000 0.5633 0.5748 1
1 100 -84.021 0.000 0.6046 0.5860 1
1 102 -88.141 0.000 0.5119 0.3994 1
2 3 -0.036 0.000 0.7899 0.6645 1
2 15 -14.015 0.000 0.6178 0.6177 1
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nf_output/library/ 0000755 0000000 0000000 00000000000 14616265131 013250 5 ustar root root nf_output/library/merged_results_with_gnps.tsv 0000644 0000000 0000000 00000123376 14616265131 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
CCMSLIB00010113136 639 specs_ms.mgf BERKELEY-LAB.mgf 0.945625 5934.98 0 0.0 6 0.0 415.212 1 temp/specs_ms.mgf639 1 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 415.212 0.0 1 N/A N/A Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" N/A 3 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU N/A N/A N/A
CCMSLIB00000007132 105 specs_ms.mgf GNPS-LIBRARY.mgf 0.919181 988.073 0 0.0 7 0.0 245.128 1 temp/specs_ms.mgf105 1 cyclo(L-Phe-D-Pro) DI-ESI qTof Isolated Keyzers R Keyzers M+H 245.128 244.121 1 32021-26-4 N/A N/A N/A N/A 3 Positive GNPS-LIBRARY 245.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Human:Urine[Sample Type Detected] N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00012261049 704 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.916504 2978.71 0 2.29728 8 0.00100708 438.379 1 temp/specs_ms.mgf704 1 Falintolol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 438.38 228.184 1 N/A N/A CC(=NOCC(O)CNC(C)(C)C)C1CC1 """InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+""" IYQDIWRBEQWANY-NTEUORMPSA-N 1 Positive CMMC-REFRAME-POSITIVE-LIBRARY 438.38 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O2 IYQDIWRBEQWANY-UHFFFAOYSA-N IYQDIWRBEQWANY N/A N/A N/A Monoterpenoids Monocyclic monoterpenoids Terpenoids
CCMSLIB00012254879 79 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.915067 975.19 0 8.7595 8 0.0019989 228.196 1 temp/specs_ms.mgf79 1 Vitamin E acetate LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+2H]+2 228.198 472.392 1 N/A N/A CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C """InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1""" ZAKOWWREFLAJOT-CEFNRUSXSA-N 1 Positive CMMC-REFRAME-POSITIVE-LIBRARY 228.198 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52O3 ZAKOWWREFLAJOT-UHFFFAOYSA-N ZAKOWWREFLAJOT Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids
CCMSLIB00012264076 781 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.904781 1995.13 0 2.15009 6 0.00100708 468.39 1 temp/specs_ms.mgf781 1 Panaxatriol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-H2O+2H]+2 468.389 476.387 1 N/A N/A CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 """InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1""" QFJUYMMIBFBOJY-UXZRXANASA-N 1 Positive CMMC-REFRAME-POSITIVE-LIBRARY 468.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52O4 QFJUYMMIBFBOJY-UHFFFAOYSA-N QFJUYMMIBFBOJY Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Dammarane and Protostane triterpenoids Terpenoids
CCMSLIB00010114511 1139 specs_ms.mgf BERKELEY-LAB.mgf 0.90068 999.999 0 7.85324 16 0.00500488 637.307 1 temp/specs_ms.mgf1139 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1 N/A N/A NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" N/A 3 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates
CCMSLIB00005766726 275 specs_ms.mgf MASSBANK.mgf 0.890165 1000.0 0 3.33134 8 0.00100708 302.306 1 temp/specs_ms.mgf275 1 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1 18924-66-8 N/A CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 N/A 3 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids
CCMSLIB00000213523 182 specs_ms.mgf MASSBANK.mgf 0.889575 7492.72 0 6955.73 8 1.901 275.201 1 temp/specs_ms.mgf182 1 Massbank:FFF00246 Androsterone ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M-H2O+H]+ 273.3 0.0 1 53-41-8 N/A OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1 1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 N/A 3 Positive MASSBANK 273.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H30O2 QGXBDMJGAMFCBF-UHFFFAOYSA-N QGXBDMJGAMFCBF Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids|Cholane steroids Terpenoids
CCMSLIB00004695674 221 specs_ms.mgf MONA.mgf 0.88669 5854.64 0 4099.44 7 1.177 288.29 0 temp/specs_ms.mgf221 1 salicin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004611 [M+H]+ 287.113 0.0 1 N/A N/A OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 N/A 3 positive MONA 287.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids
CCMSLIB00003134732 269 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.886198 1983.95 0 3.3537 7 0.00100708 300.29 1 temp/specs_ms.mgf269 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 300.289 299.282 1 544310 N/A CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) N/A 3 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H37NO2 HXYVTAGFYLMHSO-UHFFFAOYSA-N HXYVTAGFYLMHSO Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids
CCMSLIB00011430539 134 specs_ms.mgf ELIXDB-LICHEN-DATABASE.mgf 0.885607 2000.0 0 3.88742 8 0.00100708 259.06 1 temp/specs_ms.mgf134 1 Alternariol LC-ESI Orbitrap Isolated Chooi J Bracegirdle M+H 259.061 258.053 1 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 2 Positive ELIXDB-LICHEN-DATABASE 259.061 UPDATE-SINGLE-ANNOTATED-SILVER Silver C14H10O5 CEBXXEKPIIDJHL-UHFFFAOYSA-N CEBXXEKPIIDJHL N/A N/A N/A Coumarins Isocoumarins Shikimates and Phenylpropanoids
CCMSLIB00003134993 353 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.885114 1000.0 0 3.16393 8 0.00100708 318.301 1 temp/specs_ms.mgf353 1 Spectral Match to Phytosphingosine from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 318.3 317.293 1 554621 N/A CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 N/A 3 Positive GNPS-NIST14-MATCHES 318.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO3 AERBNCYCJBRYDG-KSZLIROESA-N AERBNCYCJBRYDG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids
CCMSLIB00003139668 579 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.879719 1000.0 0 5.06953 6 0.00198364 391.285 1 temp/specs_ms.mgf579 1 Spectral Match to Dioctyl phthalate from NIST14 ESI qTof Isolated Data from Maria Maansson Data deposited by marjo M+H 391.287 390.277 1 117840 N/A CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 N/A 3 Positive GNPS-NIST14-MATCHES 391.287 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids
CCMSLIB00004716392 339 specs_ms.mgf MONA.mgf 0.871992 7726.99 0 2695.6 6 0.85498 316.321 1 temp/specs_ms.mgf339 1 Sodium Tetradecyl Sulfate N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF025329 [M+H]+ 317.176 0.0 1 N/A N/A CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 N/A 3 positive MONA 317.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A UPUIQOIQVMNQAP-UHFFFAOYSA-M UPUIQOIQVMNQAP Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters N/A N/A N/A
CCMSLIB00000579912 601 specs_ms.mgf CASMI.mgf 0.855518 1000.0 0 0.0 10 0.0 399.251 1 temp/specs_ms.mgf601 1 0321_Tri(butoxyethyl)phosphate LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 399.251 0.0 1 N/A 3391107 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC """InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3""" N/A 1 Positive CASMI 399.251 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids
CCMSLIB00003136308 185 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.849077 1000.0 0 3549.61 8 0.984009 276.232 1 temp/specs_ms.mgf185 1 Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 277.216 294.22 1 54232596 N/A CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ N/A 3 Positive GNPS-NIST14-MATCHES 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O3 LUZSWWYKKLTDHU-ZJHFMPGASA-N LUZSWWYKKLTDHU Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates|Octadecanoids Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids Fatty acids
CCMSLIB00006581638 196 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.848647 10713.8 0 0.0 9 0.0 279.232 1 temp/specs_ms.mgf196 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1 N/A N/A CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids
CCMSLIB00010124438 211 specs_ms.mgf BERKELEY-LAB.mgf 0.848249 1895.32 0 6937.98 6 1.979 283.263 0 temp/specs_ms.mgf211 1 Monomyristin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 285.242 0.0 1 N/A N/A CCCCCCCCCCCCCC(=O)OCC(O)CO """InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3""" N/A 3 Positive BERKELEY-LAB 285.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H34O4 DCBSHORRWZKAKO-UHFFFAOYSA-N DCBSHORRWZKAKO Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids
CCMSLIB00005740735 51 specs_ms.mgf MASSBANK.mgf 0.844088 1972.04 0 0.0 6 0.0 211.144 1 temp/specs_ms.mgf51 1 Massbank:PR300821 Cyclo(proline-leucine) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1 N/A N/A CC(C)CC1N=C(O)C2CCCN2C1=O 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) N/A 3 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides
CCMSLIB00003138141 386 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.840114 3879.88 0 0.0 8 0.0 324.29 1 temp/specs_ms.mgf386 1 Spectral Match to Linoleoyl ethanolamide from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 324.29 323.282 1 68171528 N/A CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9- N/A 3 Positive GNPS-NIST14-MATCHES 324.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H37NO2 KQXDGUVSAAQARU-HZJYTTRNSA-N KQXDGUVSAAQARU Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids
CCMSLIB00004715189 320 specs_ms.mgf MONA.mgf 0.833302 2720.65 0 0.0 6 0.0 311.222 1 temp/specs_ms.mgf320 1 (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF024126 [M+H]+ 311.222 0.0 1 N/A N/A CC(=O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)C2[C@@H](O)[C@H](O)[C@@]1(C)O InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14?,15+,17-,18+/m1/s1 N/A 3 positive MONA 311.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O4 GUVJPXABQYFWPD-GSZDNMEJSA-N GUVJPXABQYFWPD Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Diterpenoids Labdane diterpenoids Terpenoids
CCMSLIB00000849306 635 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.831076 3976.25 0 2.43771 13 0.00100708 413.127 1 temp/specs_ms.mgf635 1 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 413.126 412.119 1 n/a n/a CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 413.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN N/A N/A N/A Macrolides Zearalenones Polyketides
CCMSLIB00003137348 394 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.828317 2924.95 0 3.08632 7 0.00100708 326.306 1 temp/specs_ms.mgf394 1 Spectral Match to N-Oleoylethanolamine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 326.305 325.298 1 111580 N/A CCCCCCCC/C=C\CCCCCCCC(=O)NCCO InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- N/A 3 Positive GNPS-NIST14-MATCHES 326.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H39NO2 BOWVQLFMWHZBEF-KTKRTIGZSA-N BOWVQLFMWHZBEF Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids
CCMSLIB00004709698 94 specs_ms.mgf MONA.mgf 0.823734 1940.65 0 106.345 8 0.0250092 235.144 0 temp/specs_ms.mgf94 1 Curcumenol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF018635 [M+H]+ 235.169 0.0 1 N/A N/A CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 N/A 3 positive MONA 235.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O2 ISFMXVMWEWLJGJ-UHFFFAOYSA-N ISFMXVMWEWLJGJ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids
CCMSLIB00000849309 681 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.814691 3965.62 0 2.27027 11 0.000976562 430.154 1 temp/specs_ms.mgf681 1 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1 n/a n/a CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN N/A N/A N/A Macrolides Zearalenones Polyketides
CCMSLIB00011427542 6 specs_ms.mgf GNPS-LIBRARY.mgf 0.814319 2000.0 0 5535.94 6 0.947006 170.118 1 temp/specs_ms.mgf6 1 unknow LC-ESI Orbitrap Commercial q M+H 171.065 0.0 0 3 Positive GNPS-LIBRARY 171.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00004692097 237 specs_ms.mgf MONA.mgf 0.810626 3000.0 0 6624.82 11 1.94199 291.196 0 temp/specs_ms.mgf237 1 curvularin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001034 [M+H]+ 293.138 0.0 1 N/A N/A CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3 N/A 3 positive MONA 293.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H20O5 VDUIGYAPSXCJFC-UHFFFAOYSA-N VDUIGYAPSXCJFC N/A N/A N/A Macrolides Zearalenones Polyketides
CCMSLIB00012472783 1040 specs_ms.mgf CMMC-LIBRARY.mgf 0.806322 2956.25 0 3.53076 8 0.00201416 570.458 1 temp/specs_ms.mgf1040 1 4-aminobutanoic acid_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M]+ 570.46 285.23 1 N/A N/A CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) N/A 1 Positive CMMC-LIBRARY 570.46 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 BIXOTZHITGYMGF-UHFFFAOYSA-N BIXOTZHITGYMGF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids
CCMSLIB00004698035 328 specs_ms.mgf MONA.mgf 0.802701 1847.84 0 6325.46 6 1.99399 313.238 1 temp/specs_ms.mgf328 1 5-(8,11,14-pentadecatrienyl)resorcinol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF006972 [M+H]+ 315.232 0.0 1 N/A N/A C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- N/A 3 positive MONA 315.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O2 OOXBEOHCOCMKAC-UTOQUPLUSA-N OOXBEOHCOCMKAC Benzenoids Phenols Benzenediols Aromatic polyketides Catechols with side chains Polyketides
CCMSLIB00003139689 751 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.802455 1000.0 0 2.21681 9 0.00100708 454.294 1 temp/specs_ms.mgf751 1 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 454.293 0.0 1 53862354 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 454.293 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00012472351 1102 specs_ms.mgf CMMC-LIBRARY.mgf 0.801928 1968.69 0 0.0 9 0.0 614.485 1 temp/specs_ms.mgf1102 1 L-lysine_(E) -dec-2-enoyl chloride LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M+NH4]+ 614.485 298.226 1 N/A N/A CCCCCCC/C=C/C(=O)NCCCC[C@H](N)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21)/b12-8+/t14-/m0/s1 N/A 1 Positive CMMC-LIBRARY 614.485 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H30N2O3 KALOTFZSTYHNHE-BCNIOPEESA-N KALOTFZSTYHNHE N/A N/A N/A
CCMSLIB00005761025 177 specs_ms.mgf MASSBANK.mgf 0.791533 1687.66 0 0.0 6 0.0 274.274 0 temp/specs_ms.mgf177 1 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1 1541-67-9 N/A CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 N/A 3 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids
CCMSLIB00000853577 610 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.790267 3580.57 0 2.4972 10 0.00100708 403.285 1 temp/specs_ms.mgf610 1 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 403.284 402.277 1 n/a n/a C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 403.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H38O4 UTGBBPSEQPITLF-IXRUDUFRSA-N UTGBBPSEQPITLF Organic oxygen compounds Organooxygen compounds Alcohols and polyols Diterpenoids Cembrane diterpenoids|Dolabellane diterpenoids Terpenoids
CCMSLIB00003137023 191 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.785715 15376.3 0 0.0 6 0.0 277.216 1 temp/specs_ms.mgf191 1 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 277.216 0.0 1 54739309 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00000855230 121 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.784025 6162.72 0 0.0 7 0.0 251.164 1 temp/specs_ms.mgf121 1 NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 251.164 250.157 1 n/a n/a C[C@H]1[C@H](O)CC\C2=C\[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12+,13+,14+,15-/m0/s1 N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 251.164 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H22O3 CHWPMFMUQATVNK-ARYYTZDLSA-N CHWPMFMUQATVNK Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids
CCMSLIB00011430708 596 specs_ms.mgf ELIXDB-LICHEN-DATABASE.mgf 0.781764 981.104 0 0.0 12 0.0 395.331 1 temp/specs_ms.mgf596 1 Ergosterol LC-ESI Orbitrap Isolated Chooi J Bracegirdle M-H 395.331 396.339 -1 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 2 Negative ELIXDB-LICHEN-DATABASE 395.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H44O DNVPQKQSNYMLRS-APGDWVJJSA-N DNVPQKQSNYMLRS Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids
CCMSLIB00010114316 27 specs_ms.mgf BERKELEY-LAB.mgf 0.771903 3000.0 0 10249.3 6 1.979 191.107 1 temp/specs_ms.mgf27 1 Sinapyl alcohol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 193.086 0.0 1 N/A N/A COc1cc(C=CCO)cc(OC)c1O """InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+""" N/A 3 Positive BERKELEY-LAB 193.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H14O4 LZFOPEXOUVTGJS-UHFFFAOYSA-N LZFOPEXOUVTGJS Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids
CCMSLIB00010118199 74 specs_ms.mgf BERKELEY-LAB.mgf 0.75966 1000.0 0 4331.71 7 0.984009 226.18 1 temp/specs_ms.mgf74 1 2-heptylhexanedioic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.164 0.0 1 N/A N/A CCCCCCCC(CCCC(=O)O)C(=O)O """InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)""" N/A 3 Positive BERKELEY-LAB 227.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H24O4 BXXCVHNCCFZMSE-UHFFFAOYSA-N BXXCVHNCCFZMSE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids
CCMSLIB00000213385 554 specs_ms.mgf MASSBANK.mgf 0.759507 1939.65 0 166.021 11 0.0629883 379.337 1 temp/specs_ms.mgf554 1 Massbank:FFF00174 Ergosterol ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M+H] 379.4 0.0 1 57-87-4 N/A C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C 1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 N/A 3 Positive MASSBANK 379.4 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H44O DNVPQKQSNYMLRS-UHFFFAOYSA-N DNVPQKQSNYMLRS Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids
CCMSLIB00003138592 61 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.756652 6812.41 0 506.408 6 0.110992 219.065 1 temp/specs_ms.mgf61 1 Spectral Match to 2,6-Di-tert-butyl-4-hydroxymethylphenol from NIST14 ESI HCD Isolated Data from Maria Maansson Data deposited by marjo M+H-H2O 219.176 0.0 1 88266 N/A N/A N/A N/A 3 Positive GNPS-NIST14-MATCHES 219.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze N/A N/A N/A N/A N/A N/A N/A N/A N/A
CCMSLIB00004709698 96 specs_ms.mgf MONA.mgf 0.755287 6287.57 0 0.0 7 0.0 235.169 1 temp/specs_ms.mgf96 1 Curcumenol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF018635 [M+H]+ 235.169 0.0 1 N/A N/A CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 N/A 3 positive MONA 235.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O2 ISFMXVMWEWLJGJ-UHFFFAOYSA-N ISFMXVMWEWLJGJ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids
CCMSLIB00006407725 169 specs_ms.mgf BMDMS-NP.mgf 0.750074 3850.89 0 14.6397 7 0.0039978 273.076 1 temp/specs_ms.mgf169 1 Alternariol monomethylether ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 273.08 272.068 1 N/A N/A O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 N/A 1 Positive BMDMS-NP 273.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 LCSDQFNUYFTXMT-UHFFFAOYSA-N LCSDQFNUYFTXMT N/A N/A N/A Coumarins Isocoumarins Shikimates and Phenylpropanoids
CCMSLIB00000852998 233 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.74951 35573.7 0 0.0 9 0.0 291.123 1 temp/specs_ms.mgf233 1 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 291.123 290.115 1 21178-57-4 n/a CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 291.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18O5 AVIRMQMUBGNCKS-GQCTYLIASA-N AVIRMQMUBGNCKS N/A N/A N/A Macrolides Zearalenones Polyketides
CCMSLIB00004713902 251 specs_ms.mgf MONA.mgf 0.746056 7062.81 0 119.366 6 0.0350037 293.212 1 temp/specs_ms.mgf251 1 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0�,�?.0?,?]hexadecan-5-ol N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF022839 [M+H]+ 293.247 0.0 1 N/A N/A CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3 InChI=1S/C19H32O2/c1-17-7-3-8-18(2,21)15(17)6-9-19-10-13(4-5-16(17)19)14(11-19)12-20/h13-16,20-21H,3-12H2,1-2H3 N/A 3 positive MONA 293.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H32O2 LZAZGDZVFQSCFO-UHFFFAOYSA-N LZAZGDZVFQSCFO Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Norkaurane diterpenoids Terpenoids
CCMSLIB00000213082 537 specs_ms.mgf MASSBANK.mgf 0.742465 4330.26 0 5075.52 7 1.875 371.295 1 temp/specs_ms.mgf537 1 Massbank:FFF00002 Cholesterol ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M-H2O+H]+ 369.42 0.0 1 57-88-5 N/A CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 N/A 3 Positive MASSBANK 369.42 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-UHFFFAOYSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids
CCMSLIB00011435192 597 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.741927 968.4 0 336.578 6 0.133026 395.364 1 temp/specs_ms.mgf597 1 Trp-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 395.231 372.241 1 N/A N/A CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) N/A 1 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 395.231 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H32N2O3 QCQDCBGIMNCVQB-UHFFFAOYSA-N QCQDCBGIMNCVQB N/A N/A N/A Small peptides Dipeptides Amino acids and Peptides|Fatty acids
CCMSLIB00000849306 633 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.738953 1972.45 0 2379.42 8 0.983002 412.143 1 temp/specs_ms.mgf633 1 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 413.126 412.119 1 n/a n/a CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 413.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN N/A N/A N/A Macrolides Zearalenones Polyketides
CCMSLIB00006581640 205 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.734216 2000.0 0 3.47226 9 0.000976562 281.248 1 temp/specs_ms.mgf205 1 linoleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 281.247 280.24 1 N/A N/A CCCCC\C=C/C\C=C/CCCCCCCC(O)=O """InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-""" OYHQOLUKZRVURQ-HZJYTTRNSA-N 1 Positive GNPS-SCIEX-LIBRARY 281.247 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids
CCMSLIB00000849309 685 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.733803 1972.19 0 4526.28 12 1.94699 432.1 0 temp/specs_ms.mgf685 1 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1 n/a n/a CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN N/A N/A N/A Macrolides Zearalenones Polyketides
CCMSLIB00010125664 157 specs_ms.mgf BERKELEY-LAB.mgf 0.731219 1000.0 0 0.0 7 0.0 265.253 1 temp/specs_ms.mgf157 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1 N/A N/A CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" N/A 3 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids
CCMSLIB00004717138 338 specs_ms.mgf MONA.mgf 0.731042 999.998 0 3066.87 6 0.972992 316.286 0 temp/specs_ms.mgf338 1 Dehydroabietamide N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF026075 [M+NH4]+ 317.259 0.0 1 N/A N/A CC(C)c1ccc2c(c1)CCC1C(C)(C(=N)O)CCCC21C InChI=1S/C20H29NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,21,22) N/A 3 positive MONA 317.259 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H29NO AKKQGFKWEDCWJK-UHFFFAOYSA-N AKKQGFKWEDCWJK Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Abietane diterpenoids Terpenoids
CCMSLIB00010113370 59 specs_ms.mgf BERKELEY-LAB.mgf 0.72804 1000.0 0 9024.65 6 1.959 219.031 1 temp/specs_ms.mgf59 1 """(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M-H 217.072 0.0 1 N/A N/A COC1OC(C(=O)O)C2OC(C)(C)OC12 """InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1""" N/A 3 Negative BERKELEY-LAB 217.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H14O6 BTFKDZSYIKUCGF-UHFFFAOYSA-N BTFKDZSYIKUCGF Organic oxygen compounds Organooxygen compounds Ethers
CCMSLIB00000849309 677 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.722889 3913.17 0 2396.84 9 1.03101 429.122 1 temp/specs_ms.mgf677 1 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1 n/a n/a CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN N/A N/A N/A Macrolides Zearalenones Polyketides
CCMSLIB00004695593 256 specs_ms.mgf MONA.mgf 0.721634 7096.63 0 6143.75 6 1.82501 295.227 1 temp/specs_ms.mgf256 1 Luvangetin N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004530 [M+K]+ 297.052 0.0 1 N/A N/A COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2 InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3 N/A 3 positive MONA 297.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O4 XYPWCJWXFYYGPA-UHFFFAOYSA-N XYPWCJWXFYYGPA Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins Coumarins Pyranocoumarins|Simple coumarins Shikimates and Phenylpropanoids
CCMSLIB00004699856 534 specs_ms.mgf MONA.mgf 0.721605 2784.79 0 2813.31 7 1.03598 369.279 1 temp/specs_ms.mgf534 1 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF008793 [M+NH4]+ 368.243 0.0 1 N/A N/A CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C InChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3 N/A 3 positive MONA 368.243 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H30O5 LLKIVVHUJOPYIV-UHFFFAOYSA-N LLKIVVHUJOPYIV N/A N/A N/A Diterpenoids Cassane diterpenoids Terpenoids
CCMSLIB00012271595 267 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.716077 999.999 0 3226.41 6 0.962006 299.128 0 temp/specs_ms.mgf267 1 Pipofezine LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+H]+ 298.166 297.159 1 N/A N/A CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 """InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3""" SDYYIRPAZHJOLM-UHFFFAOYSA-N 1 Positive CMMC-REFRAME-POSITIVE-LIBRARY 298.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H19N5O SDYYIRPAZHJOLM-UHFFFAOYSA-N SDYYIRPAZHJOLM Organic nitrogen compounds Organonitrogen compounds Amines Alkaloids
CCMSLIB00000853000 310 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.70999 6501.6 0 3193.29 7 0.984009 309.133 1 temp/specs_ms.mgf310 1 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 308.149 290.115 1 21178-57-4 n/a CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ N/A 1 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 308.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18O5 AVIRMQMUBGNCKS-GQCTYLIASA-N AVIRMQMUBGNCKS N/A N/A N/A Macrolides Zearalenones Polyketides
CCMSLIB00003135278 262 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.706352 3602.7 0 10.1643 7 0.00302124 297.243 1 temp/specs_ms.mgf262 1 Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 297.24 296.235 1 948310687 N/A CCCCCC1C(O1)C/C=C\CCCCCCCC(=O)O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- N/A 3 Positive GNPS-NIST14-MATCHES 297.24 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O3 CCPPLLJZDQAOHD-FLIBITNWSA-N CCPPLLJZDQAOHD Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Epoxy fatty acids Fatty acids
CCMSLIB00003135737 616 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.703446 1931.39 0 2248.42 6 0.908997 405.191 1 temp/specs_ms.mgf616 1 Spectral Match to N-Oleoyl-N-methyltaurine from NIST14 ESI QQQ Isolated Data from David Relman Data deposited by fevargas M+H 404.282 403.276 1 97803 N/A CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10- N/A 3 Positive GNPS-NIST14-MATCHES 404.282 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H41NO4S GXJQMKFJQFGQKV-KHPPLWFESA-N GXJQMKFJQFGQKV Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids
CCMSLIB00012472260 657 specs_ms.mgf CMMC-LIBRARY.mgf 0.70267 1000.0 0 141.474 7 0.0600281 424.364 1 temp/specs_ms.mgf657 1 1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection) LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [M]+ 424.304 424.305 0 N/A N/A CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30) N/A 1 Positive CMMC-LIBRARY 424.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H40N4O4 VJIXBGBPARMDSX-UHFFFAOYSA-N VJIXBGBPARMDSX N/A N/A N/A Fatty amides Primary amides Fatty acids
CCMSLIB00004701311 379 specs_ms.mgf MONA.mgf 0.702635 929.582 0 3040.92 6 0.983002 322.275 1 temp/specs_ms.mgf379 1 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF010248 [M+H]+ 323.258 0.0 1 N/A N/A C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14?,16-,17+,19+,20-/m1/s1 N/A 3 positive MONA 323.258 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H34O3 NSRKLZRKJJQJLD-KXBJDGJWSA-N NSRKLZRKJJQJLD Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids|Norlabdane diterpenoids Terpenoids
CCMSLIB00006684248 2 specs_ms.mgf MONA.mgf 0.702113 2838.46 0 12141.6 6 1.98 165.055 0 temp/specs_ms.mgf2 1 2-METHOXYCINNAMALDEHYDE ESI qTof isolated MoNA MoNA:MoNA036685 M+H 163.075 0.0 1 N/A N/A COC1=C(C=CC=C1)/C=C/C=O """InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+""" N/A 3 positive MONA 163.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O2 KKVZAVRSVHUSPL-GQCTYLIASA-N KKVZAVRSVHUSPL N/A N/A N/A Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids
CCMSLIB00004693399 492 specs_ms.mgf MONA.mgf 0.700718 3628.8 0 5592.04 9 1.96402 349.253 1 temp/specs_ms.mgf492 1 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one N/A ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002336 [M+H]+ 351.217 0.0 1 N/A N/A C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(O)C1=CCOC1=O InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15?,16+,17-,19+,20+/m1/s1 N/A 3 positive MONA 351.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H30O5 KHQNSSJNIXVKMK-QSCDNJGLSA-N KHQNSSJNIXVKMK Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpenoids Labdane diterpenoids Terpenoids
nf_output/metadata/ 0000755 0000000 0000000 00000000000 14616264067 013373 5 ustar root root nf_output/metadata/merged_metadata.tsv 0000644 0000000 0000000 00000000001 14616264067 017223 0 ustar root root
nf_output/library_intermediate/ 0000755 0000000 0000000 00000000000 14616265041 016002 5 ustar root root nf_output/library_intermediate/merged_results.tsv 0000644 0000000 0000000 00000041060 14616265041 021565 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
639 specs_ms.mgf *..* :10702 11148 -1 0 415.212 1 0.945625 0 0 4896590.0 5934.98 1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040 M+2H] BERKELEY-LAB temp/specs_ms.mgf639 -1 BERKELEY-LAB.mgf 0.0 6 0 0.0 415.212 0 CCMSLIB00010113136
105 specs_ms.mgf *..* :1 451 -1 0 245.128 1 0.919181 0 0 843693.0 988.073 cyclo(L-Phe-D-Pro) M+H GNPS-LIBRARY temp/specs_ms.mgf105 -1 GNPS-LIBRARY.mgf 0.0 7 0 0.0 245.128 0 CCMSLIB00000007132
704 specs_ms.mgf *..* :10325 8945 -1 0 438.38 1 0.916504 0 0 327.632 2978.71 Falintolol [2M-2H2O+NH4]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf704 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 2.29728 8 0 0.00100708 438.379 0 CCMSLIB00012261049
79 specs_ms.mgf *..* :7434 6491 -1 0 228.198 1 0.915067 0 0 462.213 975.19 Vitamin E acetate [M-H2O+2H]+2 CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf79 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 8.7595 8 0 0.0019989 228.196 0 CCMSLIB00012254879
781 specs_ms.mgf *..* :11963 10372 -1 0 468.389 1 0.904781 0 0 298.631 1995.13 Panaxatriol [2M-H2O+2H]+2 CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf781 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 2.15009 6 0 0.00100708 468.39 0 CCMSLIB00012264076
1139 specs_ms.mgf *..* :12077 12523 -1 0 637.302 1 0.90068 0 0 4882030.0 999.999 AC1L1X1Z CollisionEnergy:102040 M+Na BERKELEY-LAB temp/specs_ms.mgf1139 -1 BERKELEY-LAB.mgf 7.85324 16 0 0.00500488 637.307 0 CCMSLIB00010114511
275 specs_ms.mgf *..* :41175 53174 -1 0 302.305 1 0.890165 0 0 14894800.0 1000.0 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine M+H MASSBANK temp/specs_ms.mgf275 -1 MASSBANK.mgf 3.33134 8 0 0.00100708 302.306 0 CCMSLIB00005766726
182 specs_ms.mgf *..* :6341 6341 -1 0 273.3 1 0.889575 0 0 66520200.0 7492.72 Massbank:FFF00246 Androsterone [M-H2O+H]+ MASSBANK temp/specs_ms.mgf182 -1 MASSBANK.mgf 6955.73 8 0 1.901 275.201 0 CCMSLIB00000213523
221 specs_ms.mgf *..* :4611 23074 -1 0 287.113 0 0.88669 0 0 347.267 5854.64 salicin [M+H]+ MONA temp/specs_ms.mgf221 -1 MONA.mgf 4099.44 7 0 1.177 288.29 0 CCMSLIB00004695674
269 specs_ms.mgf *..* :4837 246 -1 0 300.289 1 0.886198 0 0 316030.0 1983.95 Spectral Match to Palmitoyl ethanolamide from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf269 -1 GNPS-NIST14-MATCHES.mgf 3.3537 7 0 0.00100708 300.29 0 CCMSLIB00003134732
134 specs_ms.mgf *..* :1 10 -1 0 259.061 1 0.885607 0 0 76640600.0 2000.0 Alternariol M+H ELIXDB-LICHEN-DATABASE temp/specs_ms.mgf134 -1 ELIXDB-LICHEN-DATABASE.mgf 3.88742 8 0 0.00100708 259.06 0 CCMSLIB00011430539
353 specs_ms.mgf *..* :3047 507 -1 0 318.3 1 0.885114 0 0 2085990.0 1000.0 Spectral Match to Phytosphingosine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf353 -1 GNPS-NIST14-MATCHES.mgf 3.16393 8 0 0.00100708 318.301 0 CCMSLIB00003134993
579 specs_ms.mgf *..* :1431 5181 -1 0 391.287 1 0.879719 0 0 387233.0 1000.0 Spectral Match to Dioctyl phthalate from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf579 -1 GNPS-NIST14-MATCHES.mgf 5.06953 6 0 0.00198364 391.285 0 CCMSLIB00003139668
339 specs_ms.mgf *..* :25329 43792 -1 0 317.176 1 0.871992 0 0 370.387 7726.99 Sodium Tetradecyl Sulfate [M+H]+ MONA temp/specs_ms.mgf339 -1 MONA.mgf 2695.6 6 0 0.85498 316.321 0 CCMSLIB00004716392
601 specs_ms.mgf *..* :1 549 -1 0 399.251 1 0.855518 0 0 203464000.0 1000.0 0321_Tri(butoxyethyl)phosphate M+H CASMI temp/specs_ms.mgf601 -1 CASMI.mgf 0.0 10 0 0.0 399.251 0 CCMSLIB00000579912
185 specs_ms.mgf *..* :3495 1821 -1 0 277.216 1 0.849077 0 0 2196100.0 1000.0 Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf185 -1 GNPS-NIST14-MATCHES.mgf 3549.61 8 0 0.984009 276.232 0 CCMSLIB00003136308
196 specs_ms.mgf *..* :14 14 -1 0 279.232 1 0.848647 0 0 9456.0 10713.8 gamma-linolenic acid [M+H]+ GNPS-SCIEX-LIBRARY temp/specs_ms.mgf196 -1 GNPS-SCIEX-LIBRARY.mgf 0.0 9 0 0.0 279.232 0 CCMSLIB00006581638
211 specs_ms.mgf *..* :22002 22448 -1 0 285.242 0 0.848249 0 0 9534960.0 1895.32 Monomyristin CollisionEnergy:205060 M+H-H2O BERKELEY-LAB temp/specs_ms.mgf211 -1 BERKELEY-LAB.mgf 6937.98 6 0 1.979 283.263 0 CCMSLIB00010124438
51 specs_ms.mgf *..* :15184 27183 -1 0 211.144 1 0.844088 0 0 2706.0 1972.04 Massbank:PR300821 Cyclo(proline-leucine) M+H MASSBANK temp/specs_ms.mgf51 -1 MASSBANK.mgf 0.0 6 0 0.0 211.144 0 CCMSLIB00005740735
386 specs_ms.mgf *..* :3840 3654 -1 0 324.29 1 0.840114 0 0 1111020.0 3879.88 Spectral Match to Linoleoyl ethanolamide from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf386 -1 GNPS-NIST14-MATCHES.mgf 0.0 8 0 0.0 324.29 0 CCMSLIB00003138141
320 specs_ms.mgf *..* :24126 42589 -1 0 311.222 1 0.833302 0 0 585.579 2720.65 (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one [M+H]+ MONA temp/specs_ms.mgf320 -1 MONA.mgf 0.0 6 0 0.0 311.222 0 CCMSLIB00004715189
635 specs_ms.mgf *..* :543 2786 -1 0 413.126 1 0.831076 0 0 290124.0 3976.25 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf635 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 2.43771 13 0 0.00100708 413.127 0 CCMSLIB00000849306
394 specs_ms.mgf *..* :4747 2861 -1 0 326.305 1 0.828317 0 0 749156.0 2924.95 Spectral Match to N-Oleoylethanolamine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf394 -1 GNPS-NIST14-MATCHES.mgf 3.08632 7 0 0.00100708 326.306 0 CCMSLIB00003137348
94 specs_ms.mgf *..* :18635 37098 -1 0 235.169 0 0.823734 0 0 605.139 1940.65 Curcumenol [M+H]+ MONA temp/specs_ms.mgf94 -1 MONA.mgf 106.345 8 0 0.0250092 235.144 0 CCMSLIB00004709698
681 specs_ms.mgf *..* :553 2787 -1 0 430.153 1 0.814691 0 0 77169.0 3965.62 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid M+NH4 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf681 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 2.27027 11 0 0.000976562 430.154 0 CCMSLIB00000849309
6 specs_ms.mgf *..* :911 13124 -1 0 171.065 1 0.814319 0 0 134098.0 2000.0 unknow M+H GNPS-LIBRARY temp/specs_ms.mgf6 -1 GNPS-LIBRARY.mgf 5535.94 6 0 0.947006 170.118 0 CCMSLIB00011427542
237 specs_ms.mgf *..* :1034 19497 -1 0 293.138 0 0.810626 0 0 751.655 3000.0 curvularin [M+H]+ MONA temp/specs_ms.mgf237 -1 MONA.mgf 6624.82 11 0 1.94199 291.196 0 CCMSLIB00004692097
1040 specs_ms.mgf *..* :80 1528 -1 0 570.46 1 0.806322 0 0 290.113 2956.25 4-aminobutanoic acid_dodecanoic acid [2M]+ CMMC-LIBRARY temp/specs_ms.mgf1040 -1 CMMC-LIBRARY.mgf 3.53076 8 0 0.00201416 570.458 0 CCMSLIB00012472783
328 specs_ms.mgf *..* :6972 25435 -1 0 315.232 1 0.802701 0 0 527.099 1847.84 5-(8,11,14-pentadecatrienyl)resorcinol [M+H]+ MONA temp/specs_ms.mgf328 -1 MONA.mgf 6325.46 6 0 1.99399 313.238 0 CCMSLIB00004698035
751 specs_ms.mgf *..* :3975 5202 -1 0 454.293 1 0.802455 0 0 5025040.0 1000.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf751 -1 GNPS-NIST14-MATCHES.mgf 2.21681 9 0 0.00100708 454.294 0 CCMSLIB00003139689
1102 specs_ms.mgf *..* :75 1337 -1 0 614.485 1 0.801928 0 0 260.206 1968.69 L-lysine_(E) -dec-2-enoyl chloride [2M+NH4]+ CMMC-LIBRARY temp/specs_ms.mgf1102 -1 CMMC-LIBRARY.mgf 0.0 9 0 0.0 614.485 0 CCMSLIB00012472351
177 specs_ms.mgf *..* :35474 47473 -1 0 274.274 0 0.791533 0 0 15367300.0 1687.66 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol M+H MASSBANK temp/specs_ms.mgf177 -1 MASSBANK.mgf 0.0 6 0 0.0 274.274 0 CCMSLIB00005761025
610 specs_ms.mgf *..* :752 4526 -1 0 403.284 1 0.790267 0 0 157590.0 3580.57 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf610 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 2.4972 10 0 0.00100708 403.285 0 CCMSLIB00000853577
191 specs_ms.mgf *..* :2044 2536 -1 0 277.216 1 0.785715 0 0 156922.0 15376.3 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf191 -1 GNPS-NIST14-MATCHES.mgf 0.0 6 0 0.0 277.216 0 CCMSLIB00003137023
121 specs_ms.mgf *..* :468 5335 -1 0 251.164 1 0.784025 0 0 97554.0 6162.72 NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf121 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.0 7 0 0.0 251.164 0 CCMSLIB00000855230
596 specs_ms.mgf *..* :1 179 -1 0 395.331 1 0.781764 0 0 197920.0 981.104 Ergosterol M-H ELIXDB-LICHEN-DATABASE temp/specs_ms.mgf596 -1 ELIXDB-LICHEN-DATABASE.mgf 0.0 12 0 0.0 395.331 0 CCMSLIB00011430708
27 specs_ms.mgf *..* :11882 12328 -1 0 193.086 1 0.771903 0 0 8815800.0 3000.0 Sinapyl alcohol CollisionEnergy:102040 M+H-H2O BERKELEY-LAB temp/specs_ms.mgf27 -1 BERKELEY-LAB.mgf 10249.3 6 0 1.979 191.107 0 CCMSLIB00010114316
74 specs_ms.mgf *..* :15764 16210 -1 0 227.164 1 0.75966 0 0 567929.0 1000.0 2-heptylhexanedioic acid CollisionEnergy:205060 M+H-H2O BERKELEY-LAB temp/specs_ms.mgf74 -1 BERKELEY-LAB.mgf 4331.71 7 0 0.984009 226.18 0 CCMSLIB00010118199
554 specs_ms.mgf *..* :6275 6275 -1 0 379.4 1 0.759507 0 0 35601800.0 1939.65 Massbank:FFF00174 Ergosterol [M+H] MASSBANK temp/specs_ms.mgf554 -1 MASSBANK.mgf 166.021 11 0 0.0629883 379.337 0 CCMSLIB00000213385
61 specs_ms.mgf *..* :672 4105 -1 0 219.176 1 0.756652 0 0 9756.02 6812.41 Spectral Match to 2,6-Di-tert-butyl-4-hydroxymethylphenol from NIST14 M+H-H2O GNPS-NIST14-MATCHES temp/specs_ms.mgf61 -1 GNPS-NIST14-MATCHES.mgf 506.408 6 0 0.110992 219.065 0 CCMSLIB00003138592
96 specs_ms.mgf *..* :18635 37098 -1 0 235.169 1 0.755287 0 0 605.139 6287.57 Curcumenol [M+H]+ MONA temp/specs_ms.mgf96 -1 MONA.mgf 0.0 7 0 0.0 235.169 0 CCMSLIB00004709698
169 specs_ms.mgf *..* :53425 53425 -1 0 273.08 1 0.750074 0 0 5869.0 3850.89 Alternariol monomethylether [M+H]+ BMDMS-NP temp/specs_ms.mgf169 -1 BMDMS-NP.mgf 14.6397 7 0 0.0039978 273.076 0 CCMSLIB00006407725
233 specs_ms.mgf *..* :622 4238 -1 0 291.123 1 0.74951 0 0 985647.0 35573.7 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf233 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.0 9 0 0.0 291.123 0 CCMSLIB00000852998
251 specs_ms.mgf *..* :22839 41302 -1 0 293.247 1 0.746056 0 0 621.751 7062.81 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0,?.0?,?]hexadecan-5-ol [M+H]+ MONA temp/specs_ms.mgf251 -1 MONA.mgf 119.366 6 0 0.0350037 293.212 0 CCMSLIB00004713902
537 specs_ms.mgf *..* :6125 6125 -1 0 369.42 1 0.742465 0 0 92730400.0 4330.26 Massbank:FFF00002 Cholesterol [M-H2O+H]+ MASSBANK temp/specs_ms.mgf537 -1 MASSBANK.mgf 5075.52 7 0 1.875 371.295 0 CCMSLIB00000213082
597 specs_ms.mgf *..* :3429 1741 -1 0 395.231 1 0.741927 0 0 1884030.0 968.4 Trp-C11:0 M+Na ECG-ACYL-AMIDES-C4-C24-LIBRARY temp/specs_ms.mgf597 -1 ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 336.578 6 0 0.133026 395.364 0 CCMSLIB00011435192
633 specs_ms.mgf *..* :543 2786 -1 0 413.126 1 0.738953 0 0 290124.0 1972.45 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid M+H GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf633 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 2379.42 8 0 0.983002 412.143 0 CCMSLIB00000849306
205 specs_ms.mgf *..* :16 16 -1 0 281.247 1 0.734216 0 0 5067.0 2000.0 linoleic acid [M+H]+ GNPS-SCIEX-LIBRARY temp/specs_ms.mgf205 -1 GNPS-SCIEX-LIBRARY.mgf 3.47226 9 0 0.000976562 281.248 0 CCMSLIB00006581640
685 specs_ms.mgf *..* :553 2787 -1 0 430.153 0 0.733803 0 0 77169.0 1972.19 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid M+NH4 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf685 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 4526.28 12 0 1.94699 432.1 0 CCMSLIB00000849309
157 specs_ms.mgf *..* :23228 23674 -1 0 265.253 1 0.731219 0 0 6847480.0 1000.0 oleic acid CollisionEnergy:205060 M+H-H2O BERKELEY-LAB temp/specs_ms.mgf157 -1 BERKELEY-LAB.mgf 0.0 7 0 0.0 265.253 0 CCMSLIB00010125664
338 specs_ms.mgf *..* :26075 44538 -1 0 317.259 0 0.731042 0 0 505.396 999.998 Dehydroabietamide [M+NH4]+ MONA temp/specs_ms.mgf338 -1 MONA.mgf 3066.87 6 0 0.972992 316.286 0 CCMSLIB00004717138
59 specs_ms.mgf *..* :10936 11382 -1 0 217.072 1 0.72804 0 0 1438380.0 1000.0 (2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:102040 M-H BERKELEY-LAB temp/specs_ms.mgf59 -1 BERKELEY-LAB.mgf 9024.65 6 0 1.959 219.031 0 CCMSLIB00010113370
677 specs_ms.mgf *..* :553 2787 -1 0 430.153 1 0.722889 0 0 77169.0 3913.17 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid M+NH4 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf677 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 2396.84 9 0 1.03101 429.122 0 CCMSLIB00000849309
256 specs_ms.mgf *..* :4530 22993 -1 0 297.052 1 0.721634 0 0 635.889 7096.63 Luvangetin [M+K]+ MONA temp/specs_ms.mgf256 -1 MONA.mgf 6143.75 6 0 1.82501 295.227 0 CCMSLIB00004695593
534 specs_ms.mgf *..* :8793 27256 -1 0 368.243 1 0.721605 0 0 601.533 2784.79 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one [M+NH4]+ MONA temp/specs_ms.mgf534 -1 MONA.mgf 2813.31 7 0 1.03598 369.279 0 CCMSLIB00004699856
267 specs_ms.mgf *..* :19885 17282 -1 0 298.166 0 0.716077 0 0 94.105 999.999 Pipofezine [M+H]+ CMMC-REFRAME-POSITIVE-LIBRARY temp/specs_ms.mgf267 -1 CMMC-REFRAME-POSITIVE-LIBRARY.mgf 3226.41 6 0 0.962006 299.128 0 CCMSLIB00012271595
310 specs_ms.mgf *..* :418 4239 -1 0 308.149 1 0.70999 0 0 38000.0 6501.6 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione M+NH4 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE temp/specs_ms.mgf310 -1 GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 3193.29 7 0 0.984009 309.133 0 CCMSLIB00000853000
262 specs_ms.mgf *..* :3544 792 -1 0 297.24 1 0.706352 0 0 470065.0 3602.7 Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf262 -1 GNPS-NIST14-MATCHES.mgf 10.1643 7 0 0.00302124 297.243 0 CCMSLIB00003135278
616 specs_ms.mgf *..* :3304 1251 -1 0 404.282 1 0.703446 0 0 3227570.0 1931.39 Spectral Match to N-Oleoyl-N-methyltaurine from NIST14 M+H GNPS-NIST14-MATCHES temp/specs_ms.mgf616 -1 GNPS-NIST14-MATCHES.mgf 2248.42 6 0 0.908997 405.191 0 CCMSLIB00003135737
657 specs_ms.mgf *..* :12 1246 -1 0 424.304 1 0.70267 0 0 184.652 1000.0 1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection) [M]+ CMMC-LIBRARY temp/specs_ms.mgf657 -1 CMMC-LIBRARY.mgf 141.474 7 0 0.0600281 424.364 0 CCMSLIB00012472260
379 specs_ms.mgf *..* :10248 28711 -1 0 323.258 1 0.702635 0 0 509.068 929.582 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid [M+H]+ MONA temp/specs_ms.mgf379 -1 MONA.mgf 3040.92 6 0 0.983002 322.275 0 CCMSLIB00004701311
2 specs_ms.mgf *..* :4095 55219 -1 0 163.075 0 0.702113 0 0 451.8 2838.46 2-METHOXYCINNAMALDEHYDE M+H MONA temp/specs_ms.mgf2 -1 MONA.mgf 12141.6 6 0 1.98 165.055 0 CCMSLIB00006684248
492 specs_ms.mgf *..* :2336 20799 -1 0 351.217 1 0.700718 0 0 318.513 3628.8 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one [M+H]+ MONA temp/specs_ms.mgf492 -1 MONA.mgf 5592.04 9 0 1.96402 349.253 0 CCMSLIB00004693399
nf_output/summaryresult.tsv 0000644 0000000 0000000 00000000001 14616264114 015265 0 ustar root root
nf_output/networking/ 0000755 0000000 0000000 00000000000 14616265155 014001 5 ustar root root nf_output/networking/pairs_with_components.tsv 0000644 0000000 0000000 00000071730 14616264147 021165 0 ustar root root CLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ
888 953 1 0.8762 -27.995
564 640 1 0.7151 -31.881
640 888 1 0.7228 -100.053
657 781 2 0.9085 -44.026
781 822 2 0.866 -13.907
781 823 2 0.8889 -14.016
781 829 2 0.7643 -15.019
781 856 2 0.8569 -28.032
781 884 2 0.8816 -44.026
781 946 2 0.8112 -72.057
781 993 2 0.9117 -88.052
781 1092 2 0.8056 -132.079
781 1102 2 0.8139 -146.095
704 823 2 0.9379 -44.027
822 823 2 0.9617 -0.109
823 829 2 0.771 -1.003
823 856 2 0.9047 -14.016
823 912 2 0.9502 -44.026
823 1040 2 0.945 -88.052
823 1102 2 0.7575 -132.079
745 856 2 0.9069 -44.027
822 856 2 0.8789 -14.125
829 856 2 0.698 -13.013
856 946 2 0.829 -44.025
856 1067 2 0.8623 -88.052
856 1102 2 0.7031 -118.063
704 912 2 0.9464 -88.053
822 912 2 0.8937 -44.135
829 912 2 0.7825 -43.023
884 912 2 0.9263 -14.016
912 946 2 0.8925 -14.015
912 1040 2 0.9558 -44.026
912 1092 2 0.6627 -74.037
912 1102 2 0.8035 -88.053
657 884 2 0.855 -88.052
884 946 2 0.8643 -28.031
884 993 2 0.8739 -44.026
884 1067 2 0.5913 -72.058
884 1102 2 0.7845 -102.069
704 1040 2 0.9272 -132.079
822 1040 2 0.8874 -88.161
829 1040 2 0.8289 -87.049
946 1040 2 0.7352 -30.011
993 1040 2 0.9231 -14.016
1040 1067 2 0.9055 -14.016
1040 1092 2 0.7187 -30.011
1040 1102 2 0.8411 -44.027
657 1092 2 0.6847 -176.105
704 1092 2 0.68 -162.09
745 1092 2 0.6693 -148.074
946 1092 2 0.829 -60.022
993 1092 2 0.7182 -44.027
1067 1092 2 0.7347 -15.995
1092 1102 2 0.8114 -14.016
657 745 2 0.9435 -28.031
704 745 2 0.9846 -14.016
745 946 2 0.8993 -88.052
745 1067 2 0.9156 -132.079
657 704 2 0.9437 -14.015
704 822 2 0.9057 -43.918
704 829 2 0.7751 -45.03
657 993 2 0.8821 -132.078
946 993 2 0.7428 -15.995
993 1067 2 0.891 -28.032
993 1102 2 0.7813 -58.043
946 1102 2 0.8173 -74.038
1067 1102 2 0.7748 -30.011
822 829 2 0.7671 -1.112
657 1067 2 0.5997 -160.11
946 1067 2 0.913 -44.027
202 206 3 0.9534 -0.129
202 207 3 0.7861 -1.004
210 991 3 0.8994 -273.174
261 991 3 0.8148 -259.195
726 991 3 0.8442 -110.089
944 991 3 0.814 -16.104
991 1001 3 0.8963 -4.031
991 1075 3 0.8294 -32.026
991 1205 3 0.8752 -238.12
991 1226 3 0.9567 -266.151
991 1234 3 0.8094 -282.146
991 1252 3 0.8985 -318.116
146 148 3 0.7825 -0.037
845 1245 3 0.8212 -365.121
879 1245 3 0.8171 -346.147
1050 1245 3 0.7834 -280.139
1224 1245 3 0.8704 -36.021
1235 1245 3 0.7959 -16.928
854 879 3 0.8668 -15.995
854 1050 3 0.8677 -82.003
460 1224 3 0.8002 -478.257
629 1224 3 0.8259 -410.194
800 1224 3 0.8258 -347.126
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nf_output/networking/params/ 0000755 0000000 0000000 00000000000 14616264112 015254 5 ustar root root nf_output/networking/params/0.params 0000644 0000000 0000000 00000000250 14616264112 016615 0 ustar root root ALIGNS_FORMAT=tsv
MIN_MATCHED_PEAKS=4
TOLERANCE_PEAK=0.5
TOLERANCE_PM=2.0
PAIRS_MIN_COSINE=0.5
MAX_SHIFT=1999.0
INPUT_SPECTRA_MS2=specs_ms.mgf
IDX_START=0
IDX_END=1293
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1209 1216 -11.964 0.000 0.5600 0.4827 1
1209 1217 -13.980 0.000 0.5583 0.4523 1
1209 1218 -15.995 0.000 0.8157 0.7823 1
1209 1219 -18.011 0.000 0.6480 0.5759 1
1209 1226 -23.076 0.000 0.5084 0.2717 1
1209 1229 -31.990 0.000 0.6770 0.4980 1
1209 1230 -34.006 0.000 0.7263 0.6039 1
1209 1234 -39.071 0.000 0.5134 0.3273 1
1209 1236 -41.975 0.000 0.6692 0.4503 1
1209 1244 -55.066 0.000 0.5092 0.3175 1
1209 1248 -62.087 0.000 0.5953 0.3224 1
1209 1252 -75.041 0.000 0.5064 0.2501 1
1209 1271 -162.053 0.000 0.6092 0.5103 1
1210 1216 -11.963 0.000 0.6660 0.3790 1
1210 1217 -13.979 0.000 0.6559 0.3994 1
1210 1218 -15.994 0.000 0.7468 0.4411 1
1210 1219 -18.010 0.000 0.6181 0.3178 1
1210 1229 -31.989 0.000 0.6643 0.4492 1
1210 1230 -34.005 0.000 0.8096 0.5062 1
1210 1233 -39.010 0.000 0.5787 0.4181 1
1210 1236 -41.974 0.000 0.6222 0.4225 1
1210 1271 -162.052 0.000 0.6942 0.3716 1
1210 1280 -252.172 0.000 0.5180 0.5175 1
1210 1293 -776.411 0.000 0.5650 0.4062 1
1211 1220 -15.012 0.000 0.5196 0.4256 1
1211 1222 -16.031 0.000 0.5639 0.5233 1
1212 1232 -33.983 0.000 0.6585 0.3789 1
1212 1241 -49.978 0.000 0.6875 0.5105 1
1212 1254 -72.995 0.000 0.5553 0.6119 1
1212 1260 -99.068 0.000 0.8434 0.6176 1
1212 1266 -128.058 0.000 0.8066 0.5454 1
1213 1214 -2.015 0.000 0.7837 0.6914 1
1213 1215 -5.974 0.000 0.5804 0.5470 1
1213 1223 -15.994 0.000 0.8909 0.6407 1
1213 1225 -16.998 0.000 0.7360 0.5333 1
1213 1231 -31.989 0.000 0.8178 0.6158 1
1213 1235 -36.020 0.000 0.5127 0.5234 1
1213 1245 -52.948 0.000 0.6340 0.5984 1
1213 1275 -236.104 0.000 0.5477 0.6247 1
1213 1276 -238.120 0.000 0.9450 0.7561 1
1213 1278 -241.129 0.000 0.7536 0.5488 1
1213 1284 -266.150 0.000 0.9083 0.7495 1
1214 1215 -3.959 0.000 0.5894 0.5009 1
1214 1216 -4.883 0.000 0.5176 0.2560 1
1214 1217 -6.899 0.000 0.5087 0.2657 1
1214 1223 -13.979 0.000 0.7212 0.5208 1
1214 1225 -14.983 0.000 0.7168 0.5820 1
1214 1231 -29.974 0.000 0.6879 0.5489 1
1214 1234 -31.990 0.000 0.5543 0.5109 1
1214 1235 -34.005 0.000 0.5092 0.5057 1
1214 1244 -47.985 0.000 0.6230 0.5433 1
1214 1245 -50.933 0.000 0.6048 0.4699 1
1214 1248 -55.006 0.000 0.5873 0.4458 1
1214 1275 -234.089 0.000 0.7426 0.5365 1
1214 1276 -236.105 0.000 0.7474 0.6475 1
1214 1278 -239.114 0.000 0.6853 0.4865 1
1214 1284 -264.135 0.000 0.7057 0.6427 1
1215 1223 -10.020 0.000 0.6375 0.6297 1
1215 1224 -10.953 0.000 0.5811 0.4972 1
1215 1226 -12.036 0.000 0.5950 0.3774 1
1215 1231 -26.015 0.000 0.6224 0.6412 1
1215 1234 -28.031 0.000 0.8757 0.7913 1
1215 1235 -30.046 0.000 0.6619 0.6057 1
1215 1244 -44.026 0.000 0.8070 0.7504 1
1215 1245 -46.974 0.000 0.6974 0.5962 1
1215 1248 -51.047 0.000 0.5840 0.3372 1
1215 1252 -64.001 0.000 0.6659 0.4804 1
1215 1257 -72.057 0.000 0.5391 0.3467 1
1215 1275 -230.130 0.000 0.5547 0.5859 1
1215 1276 -232.146 0.000 0.5786 0.5869 1
1215 1284 -260.176 0.000 0.5179 0.4915 1
1216 1217 -2.016 0.000 0.8530 0.6874 1
1216 1218 -4.031 0.000 0.7063 0.6035 1
1216 1219 -6.047 0.000 0.6146 0.4990 1
1216 1227 -14.016 0.000 0.6147 0.4597 1
1216 1229 -20.026 0.000 0.6388 0.4355 1
1216 1230 -22.042 0.000 0.6959 0.5607 1
1216 1233 -27.047 0.000 0.5293 0.3362 1
1216 1236 -30.011 0.000 0.5907 0.4343 1
1216 1271 -150.089 0.000 0.6652 0.4936 1
1216 1275 -229.206 0.000 0.5450 0.2560 1
1216 1285 -266.187 0.000 0.6785 0.4320 1
1217 1218 -2.015 0.000 0.7220 0.6250 1
1217 1219 -4.031 0.000 0.6310 0.4979 1
1217 1227 -12.000 0.000 0.6815 0.4814 1
1217 1229 -18.010 0.000 0.5981 0.4148 1
1217 1230 -20.026 0.000 0.6928 0.5650 1
1217 1233 -25.031 0.000 0.5105 0.3544 1
1217 1236 -27.995 0.000 0.6104 0.4476 1
1217 1248 -48.107 0.000 0.5089 0.2768 1
1217 1271 -148.073 0.000 0.5931 0.4062 1
1217 1277 -232.144 0.000 0.5258 0.1973 1
1217 1285 -264.171 0.000 0.5123 0.3813 1
1218 1219 -2.016 0.000 0.7148 0.5312 1
1218 1229 -15.995 0.000 0.7491 0.5309 1
1218 1230 -18.011 0.000 0.8044 0.6526 1
1218 1234 -23.076 0.000 0.5472 0.3857 1
1218 1236 -25.980 0.000 0.7323 0.5171 1
1218 1244 -39.071 0.000 0.5545 0.3653 1
1218 1245 -42.019 0.000 0.5061 0.4251 1
1218 1248 -46.092 0.000 0.6163 0.3328 1
1218 1271 -146.058 0.000 0.6342 0.4564 1
1218 1275 -225.175 0.000 0.5460 0.2710 1
1218 1285 -262.156 0.000 0.5461 0.4900 1
1219 1229 -13.979 0.000 0.6208 0.3872 1
1219 1230 -15.995 0.000 0.6937 0.5607 1
1219 1236 -23.964 0.000 0.5333 0.3295 1
1219 1271 -144.042 0.000 0.5956 0.4935 1
1219 1282 -248.140 0.000 0.5133 0.3879 1
1220 1222 -1.019 0.000 0.5295 0.4562 1
1220 1254 -58.020 0.000 0.7602 0.6351 1
1222 1246 -40.990 0.000 0.5383 0.3933 1
1223 1225 -1.004 0.000 0.8080 0.6782 1
1223 1226 -2.016 0.000 0.6618 0.4480 1
1223 1231 -15.995 0.000 0.8494 0.7275 1
1223 1234 -18.011 0.000 0.6215 0.7279 1
1223 1235 -20.026 0.000 0.5175 0.4764 1
1223 1244 -34.006 0.000 0.6395 0.6314 1
1223 1245 -36.954 0.000 0.5629 0.4344 1
1223 1248 -41.027 0.000 0.6071 0.5906 1
1223 1251 -43.990 0.000 0.5517 0.5356 1
1223 1275 -220.110 0.000 0.5641 0.5074 1
1223 1276 -222.126 0.000 0.8280 0.6569 1
1223 1278 -225.135 0.000 0.6898 0.5356 1
1223 1284 -250.156 0.000 0.8689 0.6499 1
1224 1234 -17.078 0.000 0.5281 0.4290 1
1224 1235 -19.093 0.000 0.7245 0.5552 1
1224 1244 -33.073 0.000 0.5056 0.4216 1
1224 1245 -36.021 0.000 0.8704 0.7361 1
1224 1252 -53.048 0.000 0.5036 0.4665 1
1224 1275 -219.177 0.000 0.5129 0.4750 1
1224 1276 -221.193 0.000 0.5480 0.5620 1
1225 1231 -14.991 0.000 0.6823 0.4696 1
1225 1276 -221.122 0.000 0.6829 0.5020 1
1225 1278 -224.131 0.000 0.7636 0.5773 1
1225 1284 -249.152 0.000 0.7884 0.5333 1
1226 1229 -8.914 0.000 0.5158 0.2830 1
1226 1234 -15.995 0.000 0.8603 0.6931 1
1226 1235 -18.010 0.000 0.6619 0.5532 1
1226 1236 -18.899 0.000 0.5339 0.3325 1
1226 1244 -31.990 0.000 0.7856 0.6544 1
1226 1245 -34.938 0.000 0.5829 0.5358 1
1226 1248 -39.011 0.000 0.7767 0.6010 1
1226 1252 -51.965 0.000 0.9494 0.8580 1
1226 1257 -60.021 0.000 0.7378 0.4208 1
1227 1236 -15.995 0.000 0.5520 0.4631 1
1229 1230 -2.016 0.000 0.7509 0.5762 1
1229 1234 -7.081 0.000 0.5686 0.4225 1
1229 1236 -9.985 0.000 0.8055 0.6689 1
1229 1244 -23.076 0.000 0.5783 0.3615 1
1229 1248 -30.097 0.000 0.6970 0.4396 1
1229 1257 -51.107 0.000 0.5498 0.3941 1
1229 1271 -130.063 0.000 0.5876 0.3769 1
1229 1282 -234.161 0.000 0.5126 0.3690 1
1229 1285 -246.161 0.000 0.6047 0.5286 1
1230 1233 -5.005 0.000 0.5695 0.4342 1
1230 1236 -7.969 0.000 0.6005 0.4384 1
1230 1248 -28.081 0.000 0.6015 0.3591 1
1230 1271 -128.047 0.000 0.7123 0.5258 1
1230 1293 -742.406 0.000 0.5559 0.3278 1
1231 1234 -2.016 0.000 0.7234 0.5921 1
1231 1235 -4.031 0.000 0.6004 0.5797 1
1231 1244 -18.011 0.000 0.6395 0.7285 1
1231 1245 -20.959 0.000 0.6028 0.5591 1
1231 1275 -204.115 0.000 0.5163 0.5000 1
1231 1276 -206.131 0.000 0.7979 0.6105 1
1231 1278 -209.140 0.000 0.6374 0.5188 1
1231 1284 -234.161 0.000 0.7588 0.5598 1
1232 1241 -15.995 0.000 0.8107 0.5340 1
1232 1254 -39.012 0.000 0.5429 0.2987 1
1233 1236 -2.964 0.000 0.6001 0.4941 1
1233 1237 -4.163 0.000 0.5177 0.3511 1
1233 1271 -123.042 0.000 0.6793 0.4560 1
1234 1235 -2.015 0.000 0.7315 0.6026 1
1234 1236 -2.904 0.000 0.5541 0.4062 1
1234 1244 -15.995 0.000 0.9676 0.8844 1
1234 1245 -18.943 0.000 0.6869 0.6087 1
1234 1248 -23.016 0.000 0.8083 0.5825 1
1234 1251 -25.979 0.000 0.5153 0.5186 1
1234 1252 -35.970 0.000 0.9052 0.7551 1
1234 1257 -44.026 0.000 0.7106 0.4507 1
1234 1275 -202.099 0.000 0.5337 0.6549 1
1235 1244 -13.980 0.000 0.7338 0.6200 1
1235 1245 -16.928 0.000 0.7959 0.6983 1
1235 1248 -21.001 0.000 0.5251 0.3745 1
1235 1252 -33.955 0.000 0.7303 0.6281 1
1235 1276 -202.100 0.000 0.5881 0.6064 1
1236 1244 -13.091 0.000 0.5400 0.3315 1
1236 1245 -16.039 0.000 0.6393 0.5155 1
1236 1248 -20.112 0.000 0.6332 0.3943 1
1236 1252 -33.066 0.000 0.5103 0.3406 1
1236 1257 -41.122 0.000 0.5238 0.3476 1
1236 1271 -120.078 0.000 0.6381 0.4262 1
1236 1287 -238.373 0.000 0.5077 0.3979 1
1237 1252 -31.867 0.000 0.5238 0.3395 1
1238 1247 -18.101 0.000 0.7567 0.4006 1
1239 1246 -15.994 0.000 0.5930 0.4680 1
1239 1264 -74.924 0.000 0.6705 0.4115 1
1240 1250 -15.965 0.000 0.5101 0.6488 1
1240 1255 -30.930 0.000 0.5013 0.4083 1
1241 1254 -23.017 0.000 0.6278 0.4661 1
1244 1245 -2.948 0.000 0.6428 0.5368 1
1244 1248 -7.021 0.000 0.8089 0.5718 1
1244 1251 -9.984 0.000 0.5266 0.3887 1
1244 1252 -19.975 0.000 0.8254 0.6806 1
1244 1275 -186.104 0.000 0.5653 0.5518 1
1245 1248 -4.073 0.000 0.5142 0.2774 1
1245 1252 -17.027 0.000 0.6700 0.6354 1
1245 1275 -183.156 0.000 0.5993 0.5348 1
1245 1276 -185.172 0.000 0.6726 0.6895 1
1245 1284 -213.202 0.000 0.5102 0.4312 1
1247 1256 -18.101 0.000 0.9473 0.7803 1
1248 1252 -12.954 0.000 0.7607 0.5795 1
1248 1257 -21.010 0.000 0.7361 0.5158 1
1248 1275 -179.083 0.000 0.5608 0.3815 1
1255 1265 -46.108 0.000 0.6427 0.4759 1
1260 1266 -28.990 0.000 0.8051 0.5510 1
1261 1262 -0.073 0.000 0.8408 0.6019 1
1262 1267 -22.054 0.000 0.6370 0.3848 1
1263 1280 -136.125 0.000 0.5067 0.6914 1
1267 1292 -444.284 0.000 0.8591 0.6189 1
1273 1279 -53.974 0.000 0.6698 0.4372 1
1273 1281 -69.948 0.000 0.7843 0.4418 1
1273 1285 -83.985 0.000 0.7706 0.4933 1
1273 1288 -92.984 0.000 0.6488 0.3099 1
1275 1276 -2.016 0.000 0.5593 0.6046 1
1275 1278 -5.025 0.000 0.5873 0.4940 1
1275 1283 -28.030 0.000 0.5659 0.3831 1
1276 1278 -3.009 0.000 0.7528 0.5807 1
1276 1284 -28.030 0.000 0.8823 0.7088 1
1278 1284 -25.021 0.000 0.6958 0.5037 1
1279 1281 -15.974 0.000 0.6956 0.3185 1
1279 1285 -30.011 0.000 0.7813 0.5887 1
1279 1288 -39.010 0.000 0.8748 0.6915 1
1280 1282 -13.978 0.000 0.8037 0.6258 1
1281 1282 -2.037 0.000 0.5712 0.4527 1
1281 1285 -14.037 0.000 0.8409 0.5331 1
1281 1286 -16.017 0.000 0.8549 0.4246 1
1281 1288 -23.036 0.000 0.7076 0.3099 1
1282 1286 -13.980 0.000 0.7892 0.5788 1
1282 1287 -14.197 0.000 0.7095 0.3748 1
1285 1288 -8.999 0.000 0.6802 0.3259 1
1286 1287 -0.217 0.000 0.8432 0.4881 1
1286 1291 -230.238 0.000 0.7494 0.3965 1
1287 1291 -230.021 0.000 0.7818 0.4817 1
1289 1290 -10.043 0.000 0.9343 0.8022 1
nf_output/networking/clustersummary_with_network.tsv 0000644 0000000 0000000 00000504051 14616265136 022446 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 1 155.07 1 155.07 1429790.0 2.5601 -1
2 1 165.055 0 165.055 11954500.0 3.4620666666666664 84 CCMSLIB00006684248 2.0 specs_ms.mgf MONA.mgf 0.702113 2838.46 0.0 12141.6 6.0 1.98 165.055 0.0 temp/specs_ms.mgf2 1.0 2-METHOXYCINNAMALDEHYDE ESI qTof isolated MoNA MoNA:MoNA036685 M+H 163.075 0.0 1.0 COC1=C(C=CC=C1)/C=C/C=O """InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+""" 3.0 positive MONA 163.075 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H10O2 KKVZAVRSVHUSPL-GQCTYLIASA-N KKVZAVRSVHUSPL Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids
3 1 165.091 1 165.091 2473890.0 3.692266666666667 84
4 1 167.034 0 167.034 4584140.0 3.452 178
5 1 169.049 1 169.049 24961500.0 3.500916666666667 -1
6 1 170.118 1 170.118 2139080.0 2.50255 -1 CCMSLIB00011427542 6.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.814319 2000.0 0.0 5535.94 6.0 0.947006 170.118 1.0 temp/specs_ms.mgf6 1.0 unknow LC-ESI Orbitrap Commercial q M+H 171.065 0.0 0.0 3.0 Positive GNPS-LIBRARY 171.065 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
7 1 173.498 0 173.498 10247000.0 5.625983333333334 -1
8 1 173.498 0 173.498 2423700.0 10.465916666666669 -1
9 1 173.498 0 173.498 4382830.0 6.225216666666666 -1
10 1 173.498 0 173.498 5485620.0 7.0593 -1
11 1 175.039 1 175.039 1484430.0 3.11785 -1
12 1 177.052 0 177.052 2395600.0 2.638883333333333 -1
13 1 177.055 1 177.055 79889000.0 4.7608500000000005 427
14 1 177.091 0 177.091 3028890.0 6.0684 39
15 1 179.07 0 179.07 4289610.0 1.9718666666666669 -1
16 1 179.07 1 179.07 7954740.0 6.015333333333333 27
17 1 179.07 1 179.07 33878800.0 10.41965 281
18 1 180.066 0 180.066 10145400.0 1.9380666666666668 -1
19 1 180.074 0 180.074 670601000.0 5.4358 281
20 1 181.086 1 181.086 2127420.0 1.9218166666666667 27
21 1 182.962 0 182.962 4314640.0 1.046835 477
22 1 185.081 1 185.081 1431190.0 1.4884716666666666 296
23 1 189.055 1 189.055 62755700.0 4.764966666666667 84
24 1 189.055 1 189.055 1449790.0 2.3557166666666665 -1
25 1 191.07 1 191.07 3418470.0 3.697133333333333 -1
26 1 191.07 1 191.07 1791220.0 3.3013 -1
27 1 191.107 1 191.107 2741440.0 3.937083333333333 39 CCMSLIB00010114316 27.0 specs_ms.mgf BERKELEY-LAB.mgf 0.771903 3000.0 0.0 10249.3 6.0 1.979 191.107 1.0 temp/specs_ms.mgf27 1.0 Sinapyl alcohol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 193.086 0.0 1.0 COc1cc(C=CCO)cc(OC)c1O """InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+""" 3.0 Positive BERKELEY-LAB 193.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H14O4 LZFOPEXOUVTGJS-UHFFFAOYSA-N LZFOPEXOUVTGJS Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids
28 1 385.093 2 193.046 2911290.0 3.05095 300
29 1 193.05 0 193.05 2417590.0 2.776183333333333 -1
30 1 193.05 1 193.05 150748000.0 4.7555 178
31 1 193.05 1 193.05 3520780.0 9.420516666666666 84
32 1 193.086 1 193.086 2028050.0 2.8552666666666666 -1
33 1 194.081 0 194.081 11949300.0 5.856166666666667 -1
34 1 195.029 0 195.029 7936170.0 3.450083333333333 178
35 1 195.065 1 195.065 12232300.0 2.794033333333333 84
36 1 200.972 1 200.972 5083500.0 1.042915 477
37 1 405.133 2 203.066 5548040.0 3.617083333333333 -1
38 1 205.05 1 205.05 29149800.0 4.7744 427
39 1 205.05 1 205.05 1920790.0 3.1523666666666665 129
40 1 205.122 1 205.122 5241700.0 5.0635 84
41 1 206.081 1 206.081 1626770.0 5.8649 -1
42 1 207.065 0 207.065 4493990.0 5.06895 -1
43 1 207.174 1 207.174 1716930.0 5.72755 27
44 1 209.044 1 209.044 5485280.0 5.480566666666666 -1
45 1 209.06 0 209.06 4262730.0 5.945366666666667 -1
46 1 209.081 0 209.081 6399610.0 6.083783333333333 -1
47 1 209.117 1 209.117 1758950.0 2.8693833333333334 -1
48 1 211.06 1 211.06 1735070.0 6.335433333333333 300
49 1 211.06 1 211.06 9333480.0 3.4736333333333334 18
50 1 211.133 1 211.133 1895380.0 2.93665 -1
51 1 211.144 1 211.144 1803340.0 2.5891666666666664 310 CCMSLIB00005740735 51.0 specs_ms.mgf MASSBANK.mgf 0.844088 1972.04 0.0 0.0 6.0 0.0 211.144 1.0 temp/specs_ms.mgf51 1.0 Massbank:PR300821 Cyclo(proline-leucine) ESI qTof Isolated Massbank Massbank M+H 211.144 0.0 1.0 CC(C)CC1N=C(O)C2CCCN2C1=O 1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14) 3.0 Positive MASSBANK 211.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H18N2O2 SZJNCZMRZAUNQT-UHFFFAOYSA-N SZJNCZMRZAUNQT Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Amino acids and Peptides
52 1 212.128 1 212.128 1564500.0 2.504833333333333 175
53 1 426.171 2 213.585 2697430.0 5.649983333333334 -1
54 1 215.143 1 215.143 1599440.0 4.53335 -1
55 1 217.05 1 217.05 1510300.0 2.3580166666666664 84
56 1 217.105 1 217.105 1215020.0 10.873666666666669 -1
57 1 217.122 0 217.122 7585750.0 4.0102166666666665 -1
58 1 217.159 1 217.159 1484620.0 2.2250666666666663 141
59 1 219.031 1 219.031 1685310.0 1.1291216666666666 -1 CCMSLIB00010113370 59.0 specs_ms.mgf BERKELEY-LAB.mgf 0.72804 1000.0 0.0 9024.65 6.0 1.959 219.031 1.0 temp/specs_ms.mgf59 1.0 """(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M-H 217.072 0.0 1.0 COC1OC(C(=O)O)C2OC(C)(C)OC12 """InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1""" 3.0 Negative BERKELEY-LAB 217.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H14O6 BTFKDZSYIKUCGF-UHFFFAOYSA-N BTFKDZSYIKUCGF Organic oxygen compounds Organooxygen compounds Ethers
60 1 219.065 1 219.065 2295920.0 3.0496 -1
61 1 219.065 1 219.065 4079470.0 3.98995 -1 CCMSLIB00003138592 61.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.756652 6812.41 0.0 506.408 6.0 0.110992 219.065 1.0 temp/specs_ms.mgf61 1.0 Spectral Match to 2,6-Di-tert-butyl-4-hydroxymethylphenol from NIST14 ESI HCD Isolated Data from Maria Maansson Data deposited by marjo M+H-H2O 219.176 0.0 1.0 88266 3.0 Positive GNPS-NIST14-MATCHES 219.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
62 1 219.174 1 219.174 1453360.0 7.462716666666666 -1
63 1 220.097 0 220.097 3416170.0 5.568016666666667 -1
64 1 220.097 0 220.097 3311340.0 5.680750000000001 -1
65 1 221.044 1 221.044 40246900.0 4.770316666666667 -1
66 1 221.078 1 221.078 24365900.0 1.98365 -1
67 1 221.078 1 221.078 9586680.0 2.031016666666667 -1
68 1 221.079 1 221.079 2196150.0 1.9357833333333327 -1
69 1 444.181 2 222.59 5942760.0 5.648183333333334 -1
70 1 223.06 1 223.06 3341090.0 6.17235 -1
71 1 223.096 1 223.096 5976170.0 3.36365 407
72 1 224.128 1 224.128 4447110.0 4.26175 3
73 1 225.112 1 225.112 3080680.0 5.90845 192
74 1 226.18 1 226.18 3329780.0 4.867166666666666 184 CCMSLIB00010118199 74.0 specs_ms.mgf BERKELEY-LAB.mgf 0.75966 1000.0 0.0 4331.71 7.0 0.984009 226.18 1.0 temp/specs_ms.mgf74 1.0 2-heptylhexanedioic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 227.164 0.0 1.0 CCCCCCCC(CCCC(=O)O)C(=O)O """InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)""" 3.0 Positive BERKELEY-LAB 227.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H24O4 BXXCVHNCCFZMSE-UHFFFAOYSA-N BXXCVHNCCFZMSE Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids
75 1 227.091 0 227.091 5034250.0 3.168883333333333 296
76 1 227.107 1 227.107 36014700.0 4.773033333333333 -1
77 1 227.128 0 227.128 2844800.0 3.1918 296
78 1 227.128 1 227.128 2460240.0 3.14355 -1
79 1 228.196 1 228.196 1614950.0 5.3227 -1 CCMSLIB00012254879 79.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.915067 975.19 0.0 8.7595 8.0 0.0019989 228.196 1.0 temp/specs_ms.mgf79 1.0 Vitamin E acetate LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M-H2O+2H]+2 228.198 472.392 1.0 CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C """InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1""" ZAKOWWREFLAJOT-CEFNRUSXSA-N 1.0 Positive CMMC-REFRAME-POSITIVE-LIBRARY 228.198 UPDATE-SINGLE-ANNOTATED-GOLD Gold C31H52O3 ZAKOWWREFLAJOT-UHFFFAOYSA-N ZAKOWWREFLAJOT Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids
80 1 230.139 1 230.139 1583420.0 2.511 175
81 1 230.248 1 230.248 2080380.0 5.977833333333334 35
82 1 231.065 1 231.065 3550120.0 3.61845 -1
83 1 231.138 0 231.138 5914320.0 5.445883333333333 65
84 1 231.138 0 231.138 27707700.0 4.636266666666667 -1
85 1 233.081 0 233.081 2324350.0 2.7522 -1
86 1 233.154 1 233.154 8671870.0 4.521366666666666 64
87 1 233.154 0 233.154 2122130.0 3.699433333333333 3
88 1 235.046 0 235.046 11531200.0 4.1241 64
89 1 235.06 0 235.06 5645060.0 2.351116666666667 64
90 1 235.096 0 235.096 5605890.0 2.841416666666667 207
91 1 235.133 0 235.133 13246200.0 4.020333333333333 64
92 1 235.144 1 235.144 1579480.0 1.0534016666666666 64
93 1 235.144 1 235.144 6882260.0 3.346483333333333 207
94 1 235.144 0 235.144 10512900.0 5.730983333333333 99 CCMSLIB00004709698 94.0 specs_ms.mgf MONA.mgf 0.823734 1940.65 0.0 106.345 8.0 0.0250092 235.144 0.0 temp/specs_ms.mgf94 1.0 Curcumenol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF018635 [M+H]+ 235.169 0.0 1.0 CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 3.0 positive MONA 235.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O2 ISFMXVMWEWLJGJ-UHFFFAOYSA-N ISFMXVMWEWLJGJ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids
95 1 235.144 0 235.144 14042100.0 4.91015 -1
96 1 235.169 1 235.169 13575200.0 3.818733333333333 99 CCMSLIB00004709698 96.0 specs_ms.mgf MONA.mgf 0.755287 6287.57 0.0 0.0 7.0 0.0 235.169 1.0 temp/specs_ms.mgf96 1.0 Curcumenol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF018635 [M+H]+ 235.169 0.0 1.0 CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13 InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3 3.0 positive MONA 235.169 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O2 ISFMXVMWEWLJGJ-UHFFFAOYSA-N ISFMXVMWEWLJGJ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids
97 1 236.092 0 236.092 6184990.0 5.1169 225
98 1 237.076 0 237.076 2301880.0 3.3114833333333333 18
99 1 238.107 1 238.107 2503830.0 3.1145666666666667 225
100 1 239.091 1 239.091 1579090.0 2.7320333333333333 407
101 1 243.069 1 243.069 3474890.0 4.358666666666666 -1
102 1 243.211 1 243.211 1672170.0 7.523666666666667 346
103 1 245.084 0 245.084 14016600.0 4.005466666666667 -1
104 1 245.117 1 245.117 7738110.0 3.4809666666666668 65
105 1 245.128 1 245.128 1694920.0 3.1107 310 CCMSLIB00000007132 105.0 specs_ms.mgf GNPS-LIBRARY.mgf 0.919181 988.073 0.0 0.0 7.0 0.0 245.128 1.0 temp/specs_ms.mgf105 1.0 cyclo(L-Phe-D-Pro) DI-ESI qTof Isolated Keyzers R Keyzers M+H 245.128 244.121 1.0 32021-26-4 3.0 Positive GNPS-LIBRARY 245.128 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Human:Urine[Sample Type Detected]
106 1 246.149 0 246.149 41952900.0 9.295083333333334 141
107 1 246.222 1 246.222 2899680.0 7.253666666666667 182
108 1 246.553 0 246.553 42168900.0 4.1155333333333335 134
109 1 247.06 1 247.06 2726270.0 3.1391666666666667 225
110 1 247.133 1 247.133 4410450.0 3.910383333333333 345
111 1 493.259 2 247.129 2817020.0 10.486183333333337 -1
112 1 247.167 1 247.167 2547640.0 10.098566666666668 345
113 1 249.112 1 249.112 3392050.0 5.070316666666667 101
114 1 249.148 1 249.148 15127700.0 4.224216666666667 69
115 1 249.148 0 249.148 2824280.0 3.39515 3
116 1 249.148 0 249.148 2569190.0 4.583 3
117 1 250.144 1 250.144 4339200.0 3.34785 -1
118 1 250.216 1 250.216 8022070.0 4.84515 30
119 1 251.091 1 251.091 1943540.0 8.080333333333334 -1
120 1 251.128 1 251.128 12882500.0 3.529033333333333 523
121 1 251.164 1 251.164 1882590.0 2.7549166666666665 109 CCMSLIB00000855230 121.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.784025 6162.72 0.0 0.0 7.0 0.0 251.164 1.0 temp/specs_ms.mgf121 1.0 NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 251.164 250.157 1.0 C[C@H]1[C@H](O)CC\C2=C\[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12+,13+,14+,15-/m0/s1 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 251.164 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H22O3 CHWPMFMUQATVNK-ARYYTZDLSA-N CHWPMFMUQATVNK Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Eremophilane sesquiterpenoids Terpenoids
122 1 251.164 1 251.164 6895860.0 3.3813 -1
123 1 252.121 1 252.121 3001390.0 2.5562166666666664 60
124 1 252.121 1 252.121 2363480.0 2.5087 276
125 1 252.159 1 252.159 3085170.0 3.185783333333333 -1
126 1 252.232 1 252.232 2728020.0 5.08905 30
127 1 253.071 1 253.071 7713500.0 3.909033333333333 84
128 1 253.071 1 253.071 1467410.0 2.8609666666666667 64
129 1 255.102 1 255.102 49297300.0 4.768016666666667 -1
130 1 256.263 1 256.263 1386290.0 9.248733333333332 19
131 1 257.154 1 257.154 4428590.0 6.953183333333333 156
132 1 257.19 1 257.19 4266030.0 4.152333333333333 -1
133 1 258.279 1 258.279 1318610.0 6.770366666666666 35
134 1 259.06 1 259.06 12565800.0 4.792866666666667 -1 CCMSLIB00011430539 134.0 specs_ms.mgf ELIXDB-LICHEN-DATABASE.mgf 0.885607 2000.0 0.0 3.88742 8.0 0.00100708 259.06 1.0 temp/specs_ms.mgf134 1.0 Alternariol LC-ESI Orbitrap Isolated Chooi J Bracegirdle M+H 259.061 258.053 1.0 CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3 2.0 Positive ELIXDB-LICHEN-DATABASE 259.061 UPDATE-SINGLE-ANNOTATED-SILVER Silver C14H10O5 CEBXXEKPIIDJHL-UHFFFAOYSA-N CEBXXEKPIIDJHL Coumarins Isocoumarins Shikimates and Phenylpropanoids
135 1 259.097 1 259.097 5508090.0 3.378 355
136 1 259.133 1 259.133 2017860.0 3.944533333333333 -1
137 1 259.206 1 259.206 4323960.0 6.055816666666667 -1
138 1 261.076 1 261.076 1681680.0 2.255183333333333 -1
139 1 261.112 1 261.112 1385800.0 3.241 -1
140 1 261.112 1 261.112 2483280.0 3.9813666666666654 -1
141 1 261.112 1 261.112 17504200.0 4.920266666666667 -1
142 1 261.221 1 261.221 2595920.0 6.500649999999999 346
143 1 262.144 1 262.144 6107090.0 5.835416666666666 -1
144 1 262.144 0 262.144 23087700.0 8.37795 254
145 1 263.091 0 263.091 1647650.0 2.816616666666667 496
146 1 263.091 0 263.091 3244450.0 4.558216666666667 3
147 1 263.128 1 263.128 12352100.0 3.6427 288
148 1 263.128 0 263.128 2811700.0 4.531983333333333 3
149 1 263.128 0 263.128 3904410.0 4.335466666666666 -1
150 1 263.128 1 263.128 10928100.0 3.897666666666667 -1
151 1 263.128 1 263.128 37447400.0 7.09625 -1
152 1 263.237 0 263.237 2785260.0 7.745766666666666 -1
153 1 265.107 1 265.107 2055550.0 2.807666666666667 -1
154 1 265.107 1 265.107 8035630.0 3.7797833333333335 -1
155 1 265.143 1 265.143 3934650.0 3.723683333333333 -1
156 1 265.143 1 265.143 4488400.0 4.51025 3
157 1 265.253 1 265.253 2658790.0 10.2792 184 CCMSLIB00010125664 157.0 specs_ms.mgf BERKELEY-LAB.mgf 0.731219 1000.0 0.0 0.0 7.0 0.0 265.253 1.0 temp/specs_ms.mgf157 1.0 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 CCCCCCCCC=CCCCCCCCC(=O)O """InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-""" 3.0 Positive BERKELEY-LAB 265.253 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-UHFFFAOYSA-N ZQPPMHVWECSIRJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids
158 1 267.086 1 267.086 2053690.0 5.67235 3
159 1 267.123 1 267.123 4750940.0 3.577366666666667 35
160 1 267.159 1 267.159 1507430.0 2.8586666666666667 3
161 1 267.159 1 267.159 5421640.0 3.4110666666666662 109
162 1 267.159 1 267.159 7370680.0 3.543766666666667 523
163 1 268.118 1 268.118 2031940.0 2.7343166666666665 -1
164 1 269.136 1 269.136 1924470.0 2.946533333333333 139
165 1 271.096 1 271.096 1371930.0 3.061033333333333 85
166 1 271.13 1 271.13 2436980.0 4.948083333333333 264
167 1 271.169 1 271.169 12682400.0 4.206733333333333 -1
168 1 272.201 1 272.201 1376320.0 7.016516666666666 -1
169 1 273.076 1 273.076 2955490.0 5.988966666666667 -1 CCMSLIB00006407725 169.0 specs_ms.mgf BMDMS-NP.mgf 0.750074 3850.89 0.0 14.6397 7.0 0.0039978 273.076 1.0 temp/specs_ms.mgf169 1.0 Alternariol monomethylether ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 273.08 272.068 1.0 O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3 1.0 Positive BMDMS-NP 273.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H12O5 LCSDQFNUYFTXMT-UHFFFAOYSA-N LCSDQFNUYFTXMT Coumarins Isocoumarins Shikimates and Phenylpropanoids
170 1 273.112 1 273.112 1657260.0 3.43315 65
171 1 273.146 1 273.146 1883060.0 3.2887166666666667 264
172 1 273.146 1 273.146 5689750.0 3.742166666666667 -1
173 1 273.146 1 273.146 7785740.0 3.6906 65
174 1 273.185 0 273.185 19929800.0 4.417050000000001 65
175 1 274.144 1 274.144 2211850.0 5.874866666666667 233
176 1 274.217 1 274.217 2940790.0 7.260816666666667 182
177 1 274.274 0 274.274 3295770.0 5.545116666666667 92 CCMSLIB00005761025 177.0 specs_ms.mgf MASSBANK.mgf 0.791533 1687.66 0.0 0.0 6.0 0.0 274.274 0.0 temp/specs_ms.mgf177 1.0 Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol ESI Hybrid FT Isolated Massbank Massbank M+H 274.274 0.0 1.0 1541-67-9 CCCCCCCCCCCCN(CCO)CCO 1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3 3.0 Positive MASSBANK 274.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H35NO2 NKFNBVMJTSYZDV-UHFFFAOYSA-N NKFNBVMJTSYZDV Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids
178 1 275.091 1 275.091 3181950.0 3.969933333333333 -1
179 1 275.091 0 275.091 6853000.0 5.065799999999999 69
180 1 275.128 0 275.128 6273870.0 5.28335 -1
181 1 275.128 0 275.128 5020580.0 4.962383333333333 -1
182 1 275.201 1 275.201 9576230.0 4.135416666666667 533 CCMSLIB00000213523 182.0 specs_ms.mgf MASSBANK.mgf 0.889575 7492.72 0.0 6955.73 8.0 1.901 275.201 1.0 temp/specs_ms.mgf182 1.0 Massbank:FFF00246 Androsterone ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M-H2O+H]+ 273.3 0.0 1.0 53-41-8 OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1 1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1 3.0 Positive MASSBANK 273.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H30O2 QGXBDMJGAMFCBF-UHFFFAOYSA-N QGXBDMJGAMFCBF Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids|Cholane steroids Terpenoids
183 1 276.16 1 276.16 7777020.0 5.1793 77
184 1 276.232 0 276.232 5294370.0 5.238166666666667 30
185 1 276.232 1 276.232 11540300.0 7.844966666666666 46 CCMSLIB00003136308 185.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.849077 1000.0 0.0 3549.61 8.0 0.984009 276.232 1.0 temp/specs_ms.mgf185 1.0 Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 277.216 294.22 1.0 54232596 CCCCC/C=C\C=C\C(=O)CCCCCCCC(=O)O InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+ 3.0 Positive GNPS-NIST14-MATCHES 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O3 LUZSWWYKKLTDHU-ZJHFMPGASA-N LUZSWWYKKLTDHU Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates|Octadecanoids Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids Fatty acids
186 1 277.071 1 277.071 1612610.0 2.8537000000000003 144
187 1 277.107 0 277.107 9295520.0 3.832033333333333 21
188 1 277.107 0 277.107 26779800.0 5.053416666666666 101
189 1 277.107 0 277.107 2253190.0 8.403133333333333 288
190 1 277.217 1 277.217 4425280.0 5.028833333333334 101
191 1 277.216 1 277.216 9704490.0 4.40285 46 CCMSLIB00003137023 191.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.785715 15376.3 0.0 0.0 6.0 0.0 277.216 1.0 temp/specs_ms.mgf191 1.0 Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14 ESI HCD Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 277.216 0.0 1.0 54739309 3.0 Positive GNPS-NIST14-MATCHES 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
192 1 278.11 0 278.11 27668200.0 5.060266666666666 101
193 1 278.248 0 278.248 16824400.0 5.191216666666667 30
194 1 279.123 1 279.123 2454520.0 3.238716666666667 -1
195 1 279.123 1 279.123 38345900.0 3.9886 -1
196 1 279.232 1 279.232 3994940.0 6.473583333333334 46 CCMSLIB00006581638 196.0 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.848647 10713.8 0.0 0.0 9.0 0.0 279.232 1.0 temp/specs_ms.mgf196 1.0 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids
197 1 279.251 0 279.251 13723900.0 5.516 30
198 1 279.251 0 279.251 62446400.0 5.780216666666666 -1
199 1 280.003 1 280.003 2851500.0 1.9559833333333327 140
200 1 280.264 1 280.264 16137600.0 5.454533333333333 30
201 1 281.102 1 281.102 2227600.0 2.8217 496
202 1 281.138 0 281.138 5532330.0 2.953883333333333 3
203 1 281.138 1 281.138 14589400.0 5.542383333333333 30
204 1 281.138 1 281.138 151507000.0 3.8554166666666654 3
205 1 281.248 1 281.248 2081770.0 7.637816666666667 184 CCMSLIB00006581640 205.0 specs_ms.mgf GNPS-SCIEX-LIBRARY.mgf 0.734216 2000.0 0.0 3.47226 9.0 0.000976562 281.248 1.0 temp/specs_ms.mgf205 1.0 linoleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 281.247 280.24 1.0 CCCCC\C=C/C\C=C/CCCCCCCC(O)=O """InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-""" OYHQOLUKZRVURQ-HZJYTTRNSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 281.247 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-HZJYTTRNSA-N OYHQOLUKZRVURQ Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids
206 1 281.267 0 281.267 11900300.0 5.682116666666667 3
207 1 282.142 0 282.142 922512000.0 2.971983333333333 3
208 1 282.243 1 282.243 4200580.0 5.030183333333333 -1
209 1 283.049 1 283.049 1796360.0 1.966 10
210 1 283.154 1 283.154 3852550.0 2.93435 3
211 1 283.263 0 283.263 3347400.0 10.268966666666667 184 CCMSLIB00010124438 211.0 specs_ms.mgf BERKELEY-LAB.mgf 0.848249 1895.32 0.0 6937.98 6.0 1.979 283.263 0.0 temp/specs_ms.mgf211 1.0 Monomyristin CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 285.242 0.0 1.0 CCCCCCCCCCCCCC(=O)OCC(O)CO """InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3""" 3.0 Positive BERKELEY-LAB 285.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H34O4 DCBSHORRWZKAKO-UHFFFAOYSA-N DCBSHORRWZKAKO Lipids and lipid-like molecules Glycerolipids Monoradylglycerols Glycerolipids Monoacylglycerols Fatty acids
212 1 284.258 1 284.258 3079650.0 5.311133333333333 30
213 1 284.295 0 284.295 2947770.0 10.242383333333333 19
214 1 285.11 1 285.11 2007960.0 6.808566666666667 535
215 1 286.107 1 286.107 1965480.0 6.273933333333333 -1
216 1 287.092 0 287.092 1889050.0 3.0596666666666668 144
217 1 287.091 1 287.091 3248540.0 4.493616666666667 -1
218 1 287.092 1 287.092 14459200.0 3.07555 236
219 1 287.126 1 287.126 3440600.0 6.101299999999999 -1
220 1 288.095 0 288.095 23886200.0 3.06835 144
221 1 288.29 0 288.29 2997290.0 5.592983333333334 92 CCMSLIB00004695674 221.0 specs_ms.mgf MONA.mgf 0.88669 5854.64 0.0 4099.44 7.0 1.177 288.29 0.0 temp/specs_ms.mgf221 1.0 salicin ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004611 [M+H]+ 287.113 0.0 1.0 OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1 3.0 positive MONA 287.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids
222 1 289.107 0 289.107 5789180.0 3.5702333333333334 144
223 1 289.107 1 289.107 30190000.0 3.6058 144
224 1 289.107 1 289.107 2617350.0 3.02505 -1
225 1 289.107 0 289.107 11022800.0 3.48235 -1
226 1 289.107 1 289.107 23437100.0 3.4163666666666668 -1
227 1 289.141 0 289.141 11632400.0 3.4064666666666668 -1
228 1 289.141 1 289.141 1318610.0 2.5449833333333336 -1
229 1 289.141 0 289.141 1857600.0 3.2471666666666668 26
230 1 289.141 1 289.141 4216080.0 5.34855 233
231 1 289.18 0 289.18 4893370.0 4.185183333333333 -1
232 1 290.212 0 290.212 15627100.0 4.934816666666666 -1
233 1 291.123 1 291.123 2455880.0 3.2242 29 CCMSLIB00000852998 233.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.74951 35573.7 0.0 0.0 9.0 0.0 291.123 1.0 temp/specs_ms.mgf233 1.0 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 291.123 290.115 1.0 21178-57-4 CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 291.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18O5 AVIRMQMUBGNCKS-GQCTYLIASA-N AVIRMQMUBGNCKS Macrolides Zearalenones Polyketides
234 1 291.123 1 291.123 3809740.0 4.5391 150
235 1 291.123 1 291.123 5585520.0 3.949516666666667 69
236 1 291.123 1 291.123 20366600.0 4.084216666666666 134
237 1 291.196 0 291.196 53808600.0 4.415166666666667 29 CCMSLIB00004692097 237.0 specs_ms.mgf MONA.mgf 0.810626 3000.0 0.0 6624.82 11.0 1.94199 291.196 0.0 temp/specs_ms.mgf237 1.0 curvularin ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF001034 [M+H]+ 293.138 0.0 1.0 CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1 InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3 3.0 positive MONA 293.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H20O5 VDUIGYAPSXCJFC-UHFFFAOYSA-N VDUIGYAPSXCJFC Macrolides Zearalenones Polyketides
238 1 292.154 0 292.154 60655600.0 4.885533333333333 134
239 1 292.163 1 292.163 1591510.0 2.706783333333333 -1
240 1 292.191 1 292.191 39241100.0 4.249 3
241 1 292.191 1 292.191 3879280.0 9.291616666666666 -1
242 1 292.227 1 292.227 2429350.0 7.240966666666667 56
243 1 292.227 0 292.227 5384740.0 5.338216666666667 46
244 1 292.264 1 292.264 4502880.0 5.7606 -1
245 1 293.102 1 293.102 16292100.0 4.061383333333334 69
246 1 293.102 1 293.102 11070900.0 3.9624333333333337 30
247 1 293.102 1 293.102 1780040.0 7.484833333333333 -1
248 1 293.138 1 293.138 32898100.0 4.9755666666666665 -1
249 1 293.139 1 293.139 2797640.0 6.94495 -1
250 1 293.172 1 293.172 1690140.0 2.189716666666667 46
251 1 293.212 1 293.212 14611600.0 4.146766666666667 46 CCMSLIB00004713902 251.0 specs_ms.mgf MONA.mgf 0.746056 7062.81 0.0 119.366 6.0 0.0350037 293.212 1.0 temp/specs_ms.mgf251 1.0 14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0�,�?.0?,?]hexadecan-5-ol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF022839 [M+H]+ 293.247 0.0 1.0 CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3 InChI=1S/C19H32O2/c1-17-7-3-8-18(2,21)15(17)6-9-19-10-13(4-5-16(17)19)14(11-19)12-20/h13-16,20-21H,3-12H2,1-2H3 3.0 positive MONA 293.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H32O2 LZAZGDZVFQSCFO-UHFFFAOYSA-N LZAZGDZVFQSCFO Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Norkaurane diterpenoids Terpenoids
252 1 294.243 1 294.243 6975410.0 3.82195 30
253 1 294.243 0 294.243 3807050.0 7.817183333333333 40
254 1 294.279 1 294.279 3598260.0 6.125249999999999 -1
255 1 295.118 1 295.118 43261800.0 5.0589 101
256 1 295.227 1 295.227 6795670.0 4.487816666666666 46 CCMSLIB00004695593 256.0 specs_ms.mgf MONA.mgf 0.721634 7096.63 0.0 6143.75 6.0 1.82501 295.227 1.0 temp/specs_ms.mgf256 1.0 Luvangetin ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF004530 [M+K]+ 297.052 0.0 1.0 COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2 InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3 3.0 positive MONA 297.052 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O4 XYPWCJWXFYYGPA-UHFFFAOYSA-N XYPWCJWXFYYGPA Phenylpropanoids and polyketides Coumarins and derivatives Pyranocoumarins Coumarins Pyranocoumarins|Simple coumarins Shikimates and Phenylpropanoids
257 1 295.227 0 295.227 19600200.0 5.048916666666667 101
258 1 296.222 0 296.222 4917790.0 3.7097 -1
259 1 296.259 1 296.259 2918240.0 3.9357166666666665 30
260 1 297.133 1 297.133 4962580.0 3.693633333333333 -1
261 1 297.133 1 297.133 2231550.0 3.0482333333333336 3
262 1 297.243 1 297.243 1742480.0 6.4862 344 CCMSLIB00003135278 262.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.706352 3602.7 0.0 10.1643 7.0 0.00302124 297.243 1.0 temp/specs_ms.mgf262 1.0 Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 297.24 296.235 1.0 948310687 CCCCCC1C(O1)C/C=C\CCCCCCCC(=O)O InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8- 3.0 Positive GNPS-NIST14-MATCHES 297.24 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H32O3 CCPPLLJZDQAOHD-FLIBITNWSA-N CCPPLLJZDQAOHD Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Epoxy fatty acids Fatty acids
263 1 298.014 1 298.014 2212560.0 1.9874833333333333 140
264 1 298.274 1 298.274 21993400.0 5.6329 30
265 1 298.274 1 298.274 3018010.0 5.854816666666666 -1
266 1 299.126 1 299.126 2279210.0 4.51565 46
267 1 299.128 0 299.128 71324300.0 5.394733333333334 116 CCMSLIB00012271595 267.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.716077 999.999 0.0 3226.41 6.0 0.962006 299.128 0.0 temp/specs_ms.mgf267 1.0 Pipofezine LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [M+H]+ 298.166 297.159 1.0 CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1 """InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3""" SDYYIRPAZHJOLM-UHFFFAOYSA-N 1.0 Positive CMMC-REFRAME-POSITIVE-LIBRARY 298.166 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H19N5O SDYYIRPAZHJOLM-UHFFFAOYSA-N SDYYIRPAZHJOLM Organic nitrogen compounds Organonitrogen compounds Amines Alkaloids
268 1 299.183 1 299.183 3251090.0 5.935433333333333 264
269 1 300.29 1 300.29 1633400.0 8.77215 30 CCMSLIB00003134732 269.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.886198 1983.95 0.0 3.3537 7.0 0.00100708 300.29 1.0 temp/specs_ms.mgf269 1.0 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 300.289 299.282 1.0 544310 CCCCCCCCCCCCCCCC(=O)NCCO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21) 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H37NO2 HXYVTAGFYLMHSO-UHFFFAOYSA-N HXYVTAGFYLMHSO Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids
270 1 301.105 1 301.105 15338000.0 5.207133333333333 -1
271 1 301.105 1 301.105 2568460.0 4.9189 -1
272 1 301.105 1 301.105 8273120.0 5.15825 -1
273 1 301.105 1 301.105 2206370.0 5.757499999999999 -1
274 1 301.144 1 301.144 1654250.0 1.9543333333333333 181
275 1 302.306 1 302.306 2403510.0 6.320633333333333 92 CCMSLIB00005766726 275.0 specs_ms.mgf MASSBANK.mgf 0.890165 1000.0 0.0 3.33134 8.0 0.00100708 302.306 1.0 temp/specs_ms.mgf275 1.0 Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine ESI Hybrid FT Isolated Massbank Massbank M+H 302.305 0.0 1.0 18924-66-8 CCCCCCCCCCCCCCN(CCO)CCO 1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3 3.0 Positive MASSBANK 302.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO2 CPHJEACXPATRSU-UHFFFAOYSA-N CPHJEACXPATRSU Organic nitrogen compounds Organonitrogen compounds Amines Fatty acyls|Fatty amides Fatty alcohols|N-acyl ethanolamines (endocannabinoids) Fatty acids
276 1 303.084 1 303.084 1257380.0 2.8342 -1
277 1 303.084 1 303.084 3746790.0 3.55115 -1
278 1 303.085 0 303.085 1637710.0 3.0644666666666667 -1
279 1 303.086 1 303.086 1923670.0 3.0307166666666663 -1
280 1 303.087 0 303.087 1604450.0 3.4275666666666664 289
281 1 303.123 1 303.123 1688470.0 6.759766666666667 -1
282 1 303.157 1 303.157 5338960.0 4.491333333333333 402
283 1 304.155 1 304.155 3183110.0 5.080316666666667 -1
284 1 304.191 1 304.191 7042760.0 4.8772 182
285 1 304.285 1 304.285 8143710.0 6.02725 110
286 1 304.3 0 304.3 5763180.0 6.784816666666667 -1
287 1 305.102 1 305.102 14157800.0 3.0793166666666663 144
288 1 305.102 1 305.102 40242400.0 3.3736166666666665 81
289 1 305.136 1 305.136 24282700.0 3.61385 233
290 1 305.136 1 305.136 3370610.0 3.71865 -1
291 1 305.136 1 305.136 3861870.0 4.298616666666666 -1
292 1 306.106 0 306.106 35914600.0 3.06675 144
293 1 306.17 1 306.17 3527950.0 5.54375 18
294 1 306.207 0 306.207 3083610.0 5.137166666666667 40
295 1 306.279 1 306.279 1953890.0 6.342583333333334 30
296 1 307.118 1 307.118 3952390.0 3.019766666666667 236
297 1 307.118 1 307.118 1663130.0 2.458366666666667 26
298 1 307.118 1 307.118 9702870.0 3.1222833333333333 -1
299 1 307.118 0 307.118 3982130.0 3.597033333333333 144
300 1 307.118 1 307.118 11648600.0 4.619616666666667 -1
301 1 307.118 0 307.118 8893400.0 4.669733333333334 411
302 1 307.152 1 307.152 21611000.0 3.8509666666666655 26
303 1 307.191 1 307.191 19474200.0 4.191966666666667 46
304 1 308.121 1 308.121 24737000.0 3.615733333333333 144
305 1 308.122 0 308.122 194610000.0 3.502283333333333 -1
306 1 308.222 0 308.222 42966200.0 3.781566666666667 30
307 1 308.222 1 308.222 1942970.0 7.270416666666667 505
308 1 308.259 1 308.259 4798860.0 5.484583333333333 -1
309 1 309.097 0 309.097 4365210.0 4.54685 -1
310 1 309.133 1 309.133 2801870.0 3.2129 316 CCMSLIB00000853000 310.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.70999 6501.6 0.0 3193.29 7.0 0.984009 309.133 1.0 temp/specs_ms.mgf310 1.0 NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 308.149 290.115 1.0 21178-57-4 CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1 InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+ 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 308.149 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H18O5 AVIRMQMUBGNCKS-GQCTYLIASA-N AVIRMQMUBGNCKS Macrolides Zearalenones Polyketides
311 1 309.17 1 309.17 3546190.0 5.0877 192
312 1 309.206 1 309.206 6621840.0 4.396516666666667 411
313 1 310.202 0 310.202 20395900.0 4.2632 3
314 1 310.238 1 310.238 8061700.0 3.8119666666666654 30
315 1 310.238 1 310.238 2270150.0 7.852283333333333 -1
316 1 310.274 1 310.274 9384900.0 5.6777500000000005 30
317 1 311.113 0 311.113 5185520.0 4.469983333333333 -1
318 1 311.113 1 311.113 3109450.0 3.9518166666666654 101
319 1 311.164 1 311.164 3800200.0 5.910733333333334 114
320 1 311.222 1 311.222 16774200.0 4.145416666666667 46 CCMSLIB00004715189 320.0 specs_ms.mgf MONA.mgf 0.833302 2720.65 0.0 0.0 6.0 0.0 311.222 1.0 temp/specs_ms.mgf320 1.0 (E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF024126 [M+H]+ 311.222 0.0 1.0 CC(=O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)C2[C@@H](O)[C@H](O)[C@@]1(C)O InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14?,15+,17-,18+/m1/s1 3.0 positive MONA 311.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O4 GUVJPXABQYFWPD-GSZDNMEJSA-N GUVJPXABQYFWPD Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Diterpenoids Labdane diterpenoids Terpenoids
321 1 311.993 1 311.993 1377190.0 2.7671833333333336 -1
322 1 312.144 1 312.144 2945770.0 5.078966666666667 101
323 1 312.254 1 312.254 2743200.0 7.0038 46
324 1 312.29 1 312.29 5582020.0 6.038616666666667 30
325 1 313.105 1 313.105 6732510.0 4.272016666666668 46
326 1 313.105 1 313.105 231622000.0 4.7496 60
327 1 313.144 0 313.144 87605100.0 5.392433333333333 116
328 1 313.238 1 313.238 8241560.0 4.405133333333334 46 CCMSLIB00004698035 328.0 specs_ms.mgf MONA.mgf 0.802701 1847.84 0.0 6325.46 6.0 1.99399 313.238 1.0 temp/specs_ms.mgf328 1.0 5-(8,11,14-pentadecatrienyl)resorcinol ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF006972 [M+H]+ 315.232 0.0 1.0 C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1 InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7- 3.0 positive MONA 315.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O2 OOXBEOHCOCMKAC-UTOQUPLUSA-N OOXBEOHCOCMKAC Benzenoids Phenols Benzenediols Aromatic polyketides Catechols with side chains Polyketides
329 1 313.274 1 313.274 1361930.0 8.125066666666667 113
330 1 314.209 1 314.209 2106460.0 7.28145 142
331 1 315.065 1 315.065 5376490.0 7.139633333333333 -1
332 1 315.121 1 315.121 6277660.0 4.974216666666666 181
333 1 315.123 1 315.123 5417360.0 3.803233333333333 85
334 1 315.159 1 315.159 1704880.0 1.9520333333333333 181
335 1 315.193 0 315.193 13560500.0 6.471916666666667 181
336 1 315.193 1 315.193 2008580.0 7.913916666666666 -1
337 1 315.232 1 315.232 1892260.0 8.9637 184
338 1 316.286 0 316.286 20299100.0 6.577566666666667 92 CCMSLIB00004717138 338.0 specs_ms.mgf MONA.mgf 0.731042 999.998 0.0 3066.87 6.0 0.972992 316.286 0.0 temp/specs_ms.mgf338 1.0 Dehydroabietamide ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF026075 [M+NH4]+ 317.259 0.0 1.0 CC(C)c1ccc2c(c1)CCC1C(C)(C(=N)O)CCCC21C InChI=1S/C20H29NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,21,22) 3.0 positive MONA 317.259 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H29NO AKKQGFKWEDCWJK-UHFFFAOYSA-N AKKQGFKWEDCWJK Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Abietane diterpenoids Terpenoids
339 1 316.321 1 316.321 1675280.0 6.333733333333333 92 CCMSLIB00004716392 339.0 specs_ms.mgf MONA.mgf 0.871992 7726.99 0.0 2695.6 6.0 0.85498 316.321 1.0 temp/specs_ms.mgf339 1.0 Sodium Tetradecyl Sulfate ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF025329 [M+H]+ 317.176 0.0 1.0 CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1 3.0 positive MONA 317.176 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UPUIQOIQVMNQAP-UHFFFAOYSA-M UPUIQOIQVMNQAP Organic acids and derivatives Organic sulfuric acids and derivatives Sulfuric acid esters
340 1 317.1 1 317.1 4944520.0 5.093916666666667 -1
341 1 317.1 1 317.1 2662630.0 5.0389333333333335 -1
342 1 317.115 0 317.115 3567200.0 1.985933333333333 -1
343 1 317.136 1 317.136 12960500.0 3.93175 -1
344 1 317.137 1 317.137 7928430.0 3.986783333333333 -1
345 1 317.137 1 317.137 3123650.0 4.927733333333333 -1
346 1 317.139 1 317.139 5826930.0 3.750883333333333 85
347 1 317.209 1 317.209 1424400.0 7.710716666666666 139
348 1 317.209 1 317.209 17361500.0 7.02865 22
349 1 317.209 1 317.209 1821510.0 7.95905 -1
350 1 317.209 1 317.209 5941360.0 6.97375 60
351 1 317.211 1 317.211 1475310.0 5.264883333333333 -1
352 1 317.211 1 317.211 3044660.0 5.5831 -1
353 1 318.301 1 318.301 5641810.0 6.377066666666667 285 CCMSLIB00003134993 353.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.885114 1000.0 0.0 3.16393 8.0 0.00100708 318.301 1.0 temp/specs_ms.mgf353 1.0 Spectral Match to Phytosphingosine from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 318.3 317.293 1.0 554621 CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 318.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H39NO3 AERBNCYCJBRYDG-KSZLIROESA-N AERBNCYCJBRYDG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids
354 1 319.116 1 319.116 15096600.0 3.81645 233
355 1 319.116 1 319.116 5698740.0 4.058083333333333 142
356 1 319.152 1 319.152 9000250.0 3.6794166666666666 9
357 1 319.152 1 319.152 8189270.0 3.575083333333333 -1
358 1 319.225 1 319.225 12478500.0 7.53855 -1
359 1 319.225 1 319.225 1533040.0 7.483466666666667 -1
360 1 639.229 2 320.114 10234000.0 3.533666666666667 -1
361 1 639.269 2 320.134 14522300.0 2.983883333333333 359
362 1 320.15 1 320.15 1480740.0 6.476299999999999 164
363 1 320.15 1 320.15 2509880.0 5.770416666666667 -1
364 1 320.15 1 320.15 2376020.0 5.822616666666667 18
365 1 320.185 0 320.185 25387900.0 5.861816666666667 18
366 1 320.186 1 320.186 2685470.0 4.946716666666666 505
367 1 321.097 0 321.097 4447260.0 3.02205 117
368 1 321.11 1 321.11 5455420.0 3.6558833333333336 -1
369 1 321.131 1 321.131 123032000.0 3.846533333333333 -1
370 1 321.131 1 321.131 2138740.0 3.14935 -1
371 1 321.131 1 321.131 34687900.0 3.903533333333333 320
372 1 321.17 1 321.17 4543800.0 4.858483333333334 -1
373 1 321.243 1 321.243 1460170.0 10.250366666666668 -1
374 1 321.258 1 321.258 3570570.0 7.099566666666666 -1
375 1 322.129 1 322.129 7124360.0 3.415016666666667 355
376 1 322.165 1 322.165 6112880.0 4.048 87
377 1 322.165 1 322.165 4133940.0 5.19825 164
378 1 322.202 1 322.202 4738660.0 4.888633333333333 56
379 1 322.275 1 322.275 2110770.0 9.6483 344 CCMSLIB00004701311 379.0 specs_ms.mgf MONA.mgf 0.702635 929.582 0.0 3040.92 6.0 0.983002 322.275 1.0 temp/specs_ms.mgf379 1.0 (1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF010248 [M+H]+ 323.258 0.0 1.0 C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14?,16-,17+,19+,20-/m1/s1 3.0 positive MONA 323.258 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H34O3 NSRKLZRKJJQJLD-KXBJDGJWSA-N NSRKLZRKJJQJLD Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Labdane diterpenoids|Norlabdane diterpenoids Terpenoids
380 1 323.147 1 323.147 12929500.0 3.040716666666667 139
381 1 323.147 1 323.147 8691830.0 2.9397666666666664 320
382 1 323.149 1 323.149 11702200.0 4.43855 29
383 1 323.149 1 323.149 4259010.0 4.580283333333333 3
384 1 324.145 1 324.145 4887180.0 3.7626666666666666 26
385 1 324.254 1 324.254 1492530.0 8.255 -1
386 1 324.29 1 324.29 1918890.0 8.341366666666667 30 CCMSLIB00003138141 386.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.840114 3879.88 0.0 0.0 8.0 0.0 324.29 1.0 temp/specs_ms.mgf386 1.0 Spectral Match to Linoleoyl ethanolamide from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 324.29 323.282 1.0 68171528 CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9- 3.0 Positive GNPS-NIST14-MATCHES 324.29 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H37NO2 KQXDGUVSAAQARU-HZJYTTRNSA-N KQXDGUVSAAQARU Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids
387 1 325.129 1 325.129 1289290.0 2.2855333333333334 26
388 1 325.129 1 325.129 7039650.0 4.65195 3
389 1 325.165 1 325.165 6961760.0 3.8106 -1
390 1 325.165 1 325.165 11130900.0 3.6473333333333335 -1
391 1 325.201 1 325.201 10527500.0 4.1966833333333335 46
392 1 325.217 1 325.217 4450430.0 6.961 156
393 1 326.269 1 326.269 2733800.0 4.0825 30
394 1 326.306 1 326.306 1887760.0 9.0195 30 CCMSLIB00003137348 394.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.828317 2924.95 0.0 3.08632 7.0 0.00100708 326.306 1.0 temp/specs_ms.mgf394 1.0 Spectral Match to N-Oleoylethanolamine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 326.305 325.298 1.0 111580 CCCCCCCC/C=C\CCCCCCCC(=O)NCCO InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9- 3.0 Positive GNPS-NIST14-MATCHES 326.305 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H39NO2 BOWVQLFMWHZBEF-KTKRTIGZSA-N BOWVQLFMWHZBEF Organic nitrogen compounds Organonitrogen compounds Amines Fatty amides N-acyl ethanolamines (endocannabinoids) Fatty acids
395 1 327.084 1 327.084 1983570.0 3.106183333333333 -1
396 1 327.084 0 327.084 2392870.0 3.158266666666667 -1
397 1 327.084 1 327.084 65164800.0 3.401183333333333 276
398 1 327.217 1 327.217 8335840.0 4.419766666666666 46
399 1 328.108 0 328.108 19847800.0 3.4533666666666667 213
400 1 328.152 1 328.152 5537710.0 5.554966666666667 132
401 1 328.212 1 328.212 6890830.0 3.6644 173
402 1 328.285 1 328.285 4478620.0 6.398783333333333 285
403 1 329.1 1 329.1 7382490.0 3.601766666666667 -1
404 1 329.1 1 329.1 2223930.0 3.319 -1
405 1 329.1 1 329.1 1342410.0 3.19565 60
406 1 329.175 1 329.175 4390330.0 5.893566666666667 231
407 1 330.207 1 330.207 1574650.0 7.404183333333333 156
408 1 330.301 0 330.301 1861030.0 6.776166666666667 285
409 1 331.116 1 331.116 26078900.0 3.4379833333333334 333
410 1 331.116 1 331.116 6292120.0 4.3123 335
411 1 331.116 1 331.116 1960100.0 3.1422000000000003 114
412 1 331.152 1 331.152 13358300.0 4.321116666666667 324
413 1 331.152 1 331.152 3187670.0 6.344283333333333 3
414 1 331.152 1 331.152 7711050.0 4.374016666666666 -1
415 1 331.188 1 331.188 2404390.0 4.542116666666667 46
416 1 331.188 1 331.188 1577350.0 5.319966666666667 -1
417 1 331.189 1 331.189 5774610.0 5.2225 -1
418 1 331.189 1 331.189 2773640.0 5.268116666666667 60
419 1 331.916 1 331.916 2120040.0 1.0495516666666669 -1
420 1 332.186 0 332.186 5664250.0 6.786483333333334 110
421 1 332.316 1 332.316 2473300.0 6.7427 110
422 1 333.038 0 333.038 5185730.0 7.149466666666667 -1
423 1 333.095 1 333.095 3793120.0 3.968233333333333 -1
424 1 333.133 1 333.133 12461200.0 3.7987666666666655 -1
425 1 333.133 0 333.133 2675690.0 4.165283333333333 -1
426 1 333.168 0 333.168 3583570.0 3.9428666666666654 -1
427 1 333.204 1 333.204 11920200.0 4.680466666666666 46
428 1 334.165 1 334.165 6793680.0 6.1741 18
429 1 334.165 1 334.165 7480550.0 5.884883333333334 18
430 1 334.274 1 334.274 2731900.0 5.844766666666667 354
431 1 335.149 1 335.149 3840190.0 3.745233333333333 117
432 1 335.152 1 335.152 1844520.0 7.554 174
433 1 335.183 1 335.183 1570310.0 3.216833333333333 -1
434 1 335.22 1 335.22 3031640.0 5.037583333333333 335
435 1 335.22 1 335.22 15943300.0 4.97005 -1
436 1 335.22 0 335.22 5962210.0 5.903783333333333 -1
437 1 335.22 1 335.22 2480700.0 5.09805 320
438 1 335.22 1 335.22 1886360.0 6.108033333333334 289
439 1 335.221 1 335.221 3269040.0 5.18715 533
440 1 336.144 1 336.144 4005460.0 3.60715 -1
441 1 336.181 1 336.181 3967910.0 4.326533333333333 3
442 1 336.254 1 336.254 3495200.0 4.897316666666667 30
443 1 337.165 1 337.165 5782900.0 5.49275 316
444 1 337.168 1 337.168 3023370.0 9.605566666666666 174
445 1 337.236 1 337.236 2655830.0 6.48485 -1
446 1 337.274 1 337.274 1708690.0 7.754683333333333 46
447 1 338.342 1 338.342 2156030.0 10.149533333333332 184
448 1 339.121 1 339.121 7011450.0 2.9965333333333333 129
449 1 339.159 1 339.159 1923410.0 5.92535 264
450 1 339.305 1 339.305 3725820.0 9.09635 -1
451 1 340.176 1 340.176 3042280.0 3.4133666666666667 87
452 1 340.285 1 340.285 3410890.0 6.982116666666667 -1
453 1 340.285 1 340.285 2902290.0 8.704383333333334 -1
454 1 341.305 1 341.305 2834820.0 10.3204 113
455 1 341.321 1 341.321 1432190.0 11.177633333333334 46
456 1 342.168 1 342.168 2994640.0 5.876233333333333 264
457 1 342.301 1 342.301 3356880.0 7.549583333333333 60
458 1 342.301 1 342.301 1900920.0 7.499733333333333 -1
459 1 343.058 1 343.058 6484980.0 3.3752833333333334 3
460 1 343.139 1 343.139 14027400.0 4.618266666666667 3
461 1 343.154 1 343.154 1739110.0 1.9632833333333333 181
462 1 344.147 1 344.147 3269210.0 5.20005 -1
463 1 344.184 1 344.184 2709910.0 4.900033333333334 264
464 1 344.316 1 344.316 2917550.0 6.946333333333333 285
465 1 345.074 1 345.074 3399040.0 3.765383333333333 -1
466 1 345.095 1 345.095 2003830.0 3.0336833333333333 555
467 1 345.095 1 345.095 3287640.0 3.08325 129
468 1 345.131 1 345.131 10171900.0 4.425116666666667 -1
469 1 346.223 1 346.223 4876110.0 3.023683333333333 173
470 1 347.088 1 347.088 2111390.0 5.690650000000001 -1
471 1 347.09 1 347.09 5681080.0 3.4923333333333333 160
472 1 347.11 1 347.11 1964320.0 2.4544833333333336 555
473 1 347.111 1 347.111 1413610.0 2.7633666666666667 -1
474 1 347.111 1 347.111 1313280.0 2.2653000000000003 -1
475 1 347.111 1 347.111 1485530.0 2.91935 -1
476 1 347.111 1 347.111 1721480.0 2.4974833333333333 9
477 1 347.113 1 347.113 1634150.0 6.158083333333334 402
478 1 347.147 1 347.147 32155300.0 4.8239833333333335 233
479 1 347.147 1 347.147 9343090.0 5.083683333333334 -1
480 1 347.183 1 347.183 5780160.0 4.703916666666667 -1
481 1 347.186 0 347.186 2145680.0 5.912533333333333 -1
482 1 347.197 1 347.197 3451090.0 5.531866666666667 443
483 1 348.181 1 348.181 3591040.0 5.966383333333334 443
484 1 348.217 1 348.217 4238240.0 6.243633333333333 18
485 1 349.163 1 349.163 3575160.0 5.13445 -1
486 1 349.199 1 349.199 2172750.0 4.955533333333333 -1
487 1 349.199 1 349.199 6075130.0 5.00695 -1
488 1 349.199 1 349.199 2616720.0 4.55685 -1
489 1 349.199 1 349.199 3695850.0 4.36045 -1
490 1 349.201 1 349.201 2414250.0 5.905133333333334 -1
491 1 349.212 1 349.212 14413500.0 4.465466666666667 -1
492 1 349.253 1 349.253 4582900.0 6.215366666666667 46 CCMSLIB00004693399 492.0 specs_ms.mgf MONA.mgf 0.700718 3628.8 0.0 5592.04 9.0 1.96402 349.253 1.0 temp/specs_ms.mgf492 1.0 4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF002336 [M+H]+ 351.217 0.0 1.0 C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(O)C1=CCOC1=O InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15?,16+,17-,19+,20+/m1/s1 3.0 positive MONA 351.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H30O5 KHQNSSJNIXVKMK-QSCDNJGLSA-N KHQNSSJNIXVKMK Lipids and lipid-like molecules Prenol lipids Terpene lactones Diterpenoids Labdane diterpenoids Terpenoids
493 1 350.16 1 350.16 2278620.0 3.1275166666666667 320
494 1 350.16 1 350.16 15835700.0 5.452699999999999 18
495 1 351.215 1 351.215 18123200.0 4.179766666666667 535
496 1 351.215 1 351.215 11110000.0 4.129983333333334 -1
497 1 351.215 1 351.215 5281000.0 6.047283333333334 -1
498 1 351.215 1 351.215 3567730.0 4.299966666666666 197
499 1 351.215 1 351.215 4037790.0 4.708516666666667 -1
500 1 351.269 1 351.269 1651960.0 7.337333333333333 -1
501 1 352.176 1 352.176 1260880.0 2.697866666666667 30
502 1 352.176 1 352.176 4802580.0 3.7609 26
503 1 353.157 1 353.157 1726450.0 3.0566833333333334 264
504 1 353.232 1 353.232 4089810.0 4.50415 -1
505 1 353.23 1 353.23 4248660.0 4.447166666666666 -1
506 1 353.23 1 353.23 8041720.0 4.394133333333333 -1
507 1 353.284 1 353.284 1463300.0 6.6578 -1
508 1 355.285 1 355.285 1991720.0 7.741366666666667 -1
509 1 357.17 1 357.17 4693770.0 5.895016666666667 231
510 1 357.316 0 357.316 1978630.0 9.067533333333332 46
511 1 358.127 1 358.127 2357040.0 3.589516666666667 -1
512 1 359.147 1 359.147 5340020.0 4.457183333333333 -1
513 1 359.147 1 359.147 1577780.0 5.135816666666667 -1
514 1 359.147 1 359.147 5646650.0 5.48285 60
515 1 359.147 1 359.147 6079160.0 5.5296666666666665 -1
516 1 359.147 1 359.147 1855400.0 5.192566666666666 -1
517 1 359.186 1 359.186 3103240.0 6.088233333333333 -1
518 1 361.163 1 361.163 5546280.0 4.84285 -1
519 1 361.213 1 361.213 3626180.0 4.356366666666667 77
520 1 362.197 1 362.197 6947110.0 6.20545 -1
521 1 362.197 1 362.197 13923800.0 4.690666666666667 77
522 1 363.142 1 363.142 2450950.0 4.571533333333333 3
523 1 363.178 1 363.178 1473790.0 6.6058666666666666 44
524 1 364.176 1 364.176 2438040.0 5.790016666666667 358
525 1 364.191 1 364.191 1464750.0 7.246516666666666 -1
526 1 365.106 1 365.106 6572620.0 4.379466666666667 29
527 1 365.158 0 365.158 4462990.0 3.66575 3
528 1 365.194 1 365.194 8527240.0 4.18205 -1
529 1 367.191 0 367.191 10986600.0 3.627166666666666 48
530 1 367.21 0 367.21 8636440.0 4.4084 -1
531 1 367.264 1 367.264 5910120.0 6.182183333333333 46
532 1 369.179 1 369.179 1777420.0 5.524816666666666 132
533 1 369.206 1 369.206 61966900.0 5.389399999999999 181
534 1 369.279 1 369.279 1634820.0 6.3263 46 CCMSLIB00004699856 534.0 specs_ms.mgf MONA.mgf 0.721605 2784.79 0.0 2813.31 7.0 1.03598 369.279 1.0 temp/specs_ms.mgf534 1.0 6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF008793 [M+NH4]+ 368.243 0.0 1.0 CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C InChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3 3.0 positive MONA 368.243 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H30O5 LLKIVVHUJOPYIV-UHFFFAOYSA-N LLKIVVHUJOPYIV Diterpenoids Cassane diterpenoids Terpenoids
535 1 370.163 1 370.163 8178670.0 6.045933333333333 -1
536 1 371.183 1 371.183 5452780.0 3.5716 -1
537 1 371.295 1 371.295 3528160.0 6.645483333333333 46 CCMSLIB00000213082 537.0 specs_ms.mgf MASSBANK.mgf 0.742465 4330.26 0.0 5075.52 7.0 1.875 371.295 1.0 temp/specs_ms.mgf537 1.0 Massbank:FFF00002 Cholesterol ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M-H2O+H]+ 369.42 0.0 1.0 57-88-5 CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1 1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1 3.0 Positive MASSBANK 369.42 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-UHFFFAOYSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids
538 1 372.142 1 372.142 1615290.0 3.702433333333333 -1
539 1 372.181 1 372.181 3551930.0 6.26205 -1
540 1 373.126 1 373.126 24641600.0 4.813833333333333 29
541 1 373.213 1 373.213 3499820.0 5.090416666666667 132
542 1 375.088 1 375.088 4506250.0 5.1770000000000005 -1
543 1 375.142 1 375.142 1697490.0 3.7074166666666666 -1
544 1 375.142 1 375.142 3659990.0 3.764016666666667 171
545 1 375.181 1 375.181 4503930.0 5.883533333333333 231
546 1 375.214 0 375.214 11248200.0 5.968066666666667 231
547 1 375.215 1 375.215 17539800.0 6.0001 -1
548 1 376.212 1 376.212 3276890.0 7.293133333333333 18
549 1 377.196 1 377.196 2662070.0 6.058516666666667 -1
550 1 377.23 1 377.23 1470980.0 6.327983333333333 142
551 1 377.321 1 377.321 3695990.0 9.35945 -1
552 1 378.155 1 378.155 5178440.0 5.577766666666666 -1
553 1 379.212 1 379.212 1622900.0 6.253533333333333 14
554 1 379.337 1 379.337 1679930.0 8.80035 68 CCMSLIB00000213385 554.0 specs_ms.mgf MASSBANK.mgf 0.759507 1939.65 0.0 166.021 11.0 0.0629883 379.337 1.0 temp/specs_ms.mgf554 1.0 Massbank:FFF00174 Ergosterol ESI LC-APPI-QQ Isolated Putative Massbank Match Massbank [M+H] 379.4 0.0 1.0 57-87-4 C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C 1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1 3.0 Positive MASSBANK 379.4 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C28H44O DNVPQKQSNYMLRS-UHFFFAOYSA-N DNVPQKQSNYMLRS Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids
555 1 380.207 1 380.207 8620140.0 4.8262833333333335 90
556 1 380.21 1 380.21 2380850.0 10.244133333333334 174
557 1 381.207 0 381.207 75555900.0 5.388050000000001 -1
558 1 382.165 1 382.165 1564990.0 6.613216666666667 -1
559 1 383.116 1 383.116 2086140.0 3.14705 29
560 1 383.132 1 383.132 1534160.0 2.0814 -1
561 1 383.132 1 383.132 1300330.0 2.1279166666666667 -1
562 1 383.222 0 383.222 54809400.0 5.37945 181
563 1 383.259 0 383.259 5802230.0 3.755333333333333 46
564 1 383.331 0 383.331 4026170.0 9.79755 1
565 1 384.179 0 384.179 355102000.0 6.212166666666667 132
566 1 385.117 1 385.117 2476990.0 3.0162666666666667 8
567 1 385.163 1 385.163 2340360.0 5.0403 197
568 1 385.274 1 385.274 2467690.0 5.351266666666667 46
569 1 385.274 1 385.274 1532560.0 6.549183333333334 46
570 1 387.144 1 387.144 1472670.0 6.879616666666666 -1
571 1 387.156 1 387.156 1749730.0 3.5881666666666665 67
572 1 773.545 2 387.272 3804730.0 10.447283333333331 -1
573 1 387.29 0 387.29 5800380.0 10.497533333333331 -1
574 1 387.29 1 387.29 2664240.0 6.373500000000001 -1
575 1 389.171 1 389.171 9265980.0 2.9866 67
576 1 390.123 0 390.123 2275420.0 5.652683333333333 -1
577 1 390.135 1 390.135 3063700.0 3.98 -1
578 1 390.192 1 390.192 2536380.0 6.246366666666666 -1
579 1 391.285 1 391.285 1505600.0 11.098933333333331 264 CCMSLIB00003139668 579.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.879719 1000.0 0.0 5.06953 6.0 0.00198364 391.285 1.0 temp/specs_ms.mgf579 1.0 Spectral Match to Dioctyl phthalate from NIST14 ESI qTof Isolated Data from Maria Maansson Data deposited by marjo M+H 391.287 390.277 1.0 117840 CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3 3.0 Positive GNPS-NIST14-MATCHES 391.287 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H38O4 MQIUGAXCHLFZKX-UHFFFAOYSA-N MQIUGAXCHLFZKX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids
580 1 392.171 1 392.171 4465480.0 5.63825 125
581 1 393.101 1 393.101 4945250.0 4.38815 -1
582 1 393.152 1 393.152 1434980.0 2.4567666666666668 -1
583 1 393.191 1 393.191 9295470.0 5.889516666666666 356
584 1 393.203 1 393.203 4166390.0 4.26455 -1
585 1 393.203 1 393.203 1380380.0 2.61675 318
586 1 393.207 1 393.207 56788800.0 5.399100000000001 89
587 1 393.225 1 393.225 2882040.0 5.256016666666667 -1
588 1 393.316 1 393.316 1827060.0 12.065 -1
589 1 394.169 1 394.169 1652090.0 6.82035 125
590 1 394.186 1 394.186 1458410.0 2.8256 318
591 1 395.116 1 395.116 5639830.0 4.029116666666667 -1
592 1 395.147 0 395.147 6207060.0 6.18535 -1
593 1 395.207 1 395.207 3640940.0 5.183783333333333 -1
594 1 395.221 1 395.221 3370560.0 10.121933333333336 -1
595 1 395.222 1 395.222 2656650.0 9.4389 3
596 1 395.331 1 395.331 3714370.0 9.3411 68 CCMSLIB00011430708 596.0 specs_ms.mgf ELIXDB-LICHEN-DATABASE.mgf 0.781764 981.104 0.0 0.0 12.0 0.0 395.331 1.0 temp/specs_ms.mgf596 1.0 Ergosterol LC-ESI Orbitrap Isolated Chooi J Bracegirdle M-H 395.331 396.339 -1.0 C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1 2.0 Negative ELIXDB-LICHEN-DATABASE 395.331 UPDATE-SINGLE-ANNOTATED-SILVER Silver C28H44O DNVPQKQSNYMLRS-APGDWVJJSA-N DNVPQKQSNYMLRS Lipids and lipid-like molecules Steroids and steroid derivatives Ergostane steroids Steroids Ergostane steroids Terpenoids
597 1 395.364 1 395.364 1372450.0 6.64945 10 CCMSLIB00011435192 597.0 specs_ms.mgf ECG-ACYL-AMIDES-C4-C24-LIBRARY.mgf 0.741927 968.4 0.0 336.578 6.0 0.133026 395.364 1.0 temp/specs_ms.mgf597 1.0 Trp-C11:0 ESI Orbitrap Commercial Dorrestein Ipsita M+Na 395.231 372.241 1.0 CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27) 1.0 Positive ECG-ACYL-AMIDES-C4-C24-LIBRARY 395.231 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H32N2O3 QCQDCBGIMNCVQB-UHFFFAOYSA-N QCQDCBGIMNCVQB Small peptides Dipeptides Amino acids and Peptides|Fatty acids
598 1 397.202 1 397.202 5706070.0 3.6527666666666665 154
599 1 398.194 1 398.194 1411810.0 7.405550000000001 -1
600 1 399.217 1 399.217 1399360.0 6.620666666666667 154
601 1 399.251 1 399.251 2385600.0 7.829400000000001 -1 CCMSLIB00000579912 601.0 specs_ms.mgf CASMI.mgf 0.855518 1000.0 0.0 0.0 10.0 0.0 399.251 1.0 temp/specs_ms.mgf601 1.0 0321_Tri(butoxyethyl)phosphate LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 399.251 0.0 1.0 3391107 CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC """InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3""" 1.0 Positive CASMI 399.251 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H39O7P WTLBZVNBAKMVDP-UHFFFAOYSA-N WTLBZVNBAKMVDP Organic acids and derivatives Organic phosphoric acids and derivatives Phosphate esters Glycerophospholipids Fatty acids
602 1 400.143 0 400.143 8795270.0 4.380816666666666 29
603 1 401.158 1 401.158 5877310.0 4.027666666666667 -1
604 1 401.196 1 401.196 3533950.0 6.17545 385
605 1 401.269 1 401.269 5777720.0 3.753983333333333 46
606 1 401.269 1 401.269 2067580.0 6.424666666666667 -1
607 1 401.29 1 401.29 1550680.0 7.9415666666666676 113
608 1 402.301 1 402.301 2147760.0 8.448783333333333 88
609 1 403.15 1 403.15 2186470.0 3.1705166666666664 67
610 1 403.285 1 403.285 11260500.0 6.179883333333334 46 CCMSLIB00000853577 610.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.790267 3580.57 0.0 2.4972 10.0 0.00100708 403.285 1.0 temp/specs_ms.mgf610 1.0 NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 403.284 402.277 1.0 C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 403.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C25H38O4 UTGBBPSEQPITLF-IXRUDUFRSA-N UTGBBPSEQPITLF Organic oxygen compounds Organooxygen compounds Alcohols and polyols Diterpenoids Cembrane diterpenoids|Dolabellane diterpenoids Terpenoids
611 1 403.285 1 403.285 4234080.0 7.1311333333333335 -1
612 1 403.285 1 403.285 1903190.0 9.6231 -1
613 1 404.317 1 404.317 1843950.0 9.074800000000002 88
614 1 405.087 1 405.087 2740230.0 5.65805 254
615 1 405.098 1 405.098 5629020.0 4.367616666666667 -1
616 1 405.191 1 405.191 5957010.0 3.6817 317 CCMSLIB00003135737 616.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.703446 1931.39 0.0 2248.42 6.0 0.908997 405.191 1.0 temp/specs_ms.mgf616 1.0 Spectral Match to N-Oleoyl-N-methyltaurine from NIST14 ESI QQQ Isolated Data from David Relman Data deposited by fevargas M+H 404.282 403.276 1.0 97803 CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CCS(=O)(=O)O InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10- 3.0 Positive GNPS-NIST14-MATCHES 404.282 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H41NO4S GXJQMKFJQFGQKV-KHPPLWFESA-N GXJQMKFJQFGQKV Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids
617 1 406.187 1 406.187 2567410.0 4.925983333333334 -1
618 1 408.051 1 408.051 4398450.0 3.4547166666666667 -1
619 1 409.202 1 409.202 7237070.0 9.396166666666666 284
620 1 409.274 1 409.274 10096100.0 7.05125 153
621 1 409.311 1 409.311 1521290.0 9.033833333333332 68
622 1 410.163 1 410.163 2176890.0 5.282 125
623 1 410.164 0 410.164 21413100.0 4.418416666666667 29
624 1 410.197 1 410.197 3212490.0 7.196433333333333 36
625 1 410.306 1 410.306 1689320.0 6.310383333333333 46
626 1 411.111 1 411.111 3142210.0 3.991316666666667 195
627 1 411.202 1 411.202 2110410.0 6.009933333333334 -1
628 1 411.202 1 411.202 7944800.0 5.89835 356
629 1 411.202 0 411.202 35038300.0 4.634116666666667 3
630 1 411.217 1 411.217 5969640.0 4.593083333333333 21
631 1 411.309 0 411.309 10469900.0 6.453333333333333 21
632 1 411.326 1 411.326 3640260.0 9.82525 -1
633 1 412.143 1 412.143 3862350.0 3.2069 29 CCMSLIB00000849306 633.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.738953 1972.45 0.0 2379.42 8.0 0.983002 412.143 1.0 temp/specs_ms.mgf633 1.0 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 413.126 412.119 1.0 CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 413.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN Macrolides Zearalenones Polyketides
634 1 412.249 1 412.249 1640590.0 7.490633333333333 -1
635 1 413.127 1 413.127 108362000.0 4.041133333333333 29 CCMSLIB00000849306 635.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.831076 3976.25 0.0 2.43771 13.0 0.00100708 413.127 1.0 temp/specs_ms.mgf635 1.0 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 413.126 412.119 1.0 CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 413.126 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN Macrolides Zearalenones Polyketides
636 1 413.208 1 413.208 9786500.0 5.12165 -1
637 1 827.443 2 414.221 2070400.0 3.0323166666666665 54
638 1 414.265 1 414.265 4154160.0 7.722383333333334 88
639 1 415.212 1 415.212 2804140.0 6.483483333333334 106 CCMSLIB00010113136 639.0 specs_ms.mgf BERKELEY-LAB.mgf 0.945625 5934.98 0.0 0.0 6.0 0.0 415.212 1.0 temp/specs_ms.mgf639 1.0 """1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040""" LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 415.212 0.0 1.0 Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C """InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-""" 3.0 Positive BERKELEY-LAB 415.212 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C49H56N4O8 OZMHKRBQDGOIDU-UHFFFAOYSA-N OZMHKRBQDGOIDU
640 1 415.212 1 415.212 23856500.0 3.87885 1
641 1 416.171 1 416.171 2752490.0 3.3098 -1
642 1 416.28 1 416.28 1469160.0 8.262383333333334 88
643 1 417.155 1 417.155 2393940.0 4.289633333333333 150
644 1 417.166 1 417.166 2405700.0 3.102933333333333 67
645 1 417.166 1 417.166 2347030.0 6.007216666666666 74
646 1 417.189 0 417.189 19239600.0 6.0756 74
647 1 417.189 1 417.189 1658380.0 5.8461333333333325 -1
648 1 417.202 1 417.202 1601430.0 5.710083333333333 18
649 1 419.168 1 419.168 1578030.0 1.96465 10
650 1 837.411 2 419.205 79833700.0 5.375016666666666 -1
651 1 419.316 1 419.316 1344460.0 11.85 -1
652 1 421.184 1 421.184 3354380.0 4.9237 367
653 1 423.166 1 423.166 3530790.0 3.92505 29
654 1 423.202 1 423.202 1625190.0 3.703783333333333 317
655 1 423.29 1 423.29 1555630.0 5.6696333333333335 -1
656 1 424.046 1 424.046 2203320.0 3.058316666666667 -1
657 1 424.364 1 424.364 2157450.0 8.485016666666667 2 CCMSLIB00012472260 657.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.70267 1000.0 0.0 141.474 7.0 0.0600281 424.364 1.0 temp/specs_ms.mgf657 1.0 1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection) LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [M]+ 424.304 424.305 0.0 CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30) 1.0 Positive CMMC-LIBRARY 424.304 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H40N4O4 VJIXBGBPARMDSX-UHFFFAOYSA-N VJIXBGBPARMDSX Fatty amides Primary amides Fatty acids
658 1 425.137 1 425.137 3506540.0 9.658683333333332 14
659 1 425.197 0 425.197 5011680.0 9.4007 284
660 1 425.215 1 425.215 1841500.0 8.81 160
661 1 425.267 1 425.267 23347400.0 6.193983333333334 159
662 1 425.267 0 425.267 5936650.0 6.176816666666666 -1
663 1 425.267 1 425.267 5441890.0 6.249583333333334 -1
664 1 425.269 1 425.269 3801670.0 5.01815 -1
665 1 425.306 1 425.306 2071350.0 8.05125 14
666 1 425.306 1 425.306 1552060.0 6.635800000000001 482
667 1 426.159 1 426.159 6501750.0 5.050283333333334 164
668 1 426.192 1 426.192 5046770.0 6.11355 36
669 1 427.106 0 427.106 1588910.0 3.03505 29
670 1 427.154 1 427.154 1850660.0 2.00915 -1
671 1 427.212 1 427.212 19770700.0 3.63255 -1
672 1 427.285 1 427.285 5598490.0 7.032716666666667 153
673 1 427.321 1 427.321 2780300.0 11.15975 14
674 1 427.321 1 427.321 2240340.0 8.3397 68
675 1 428.138 1 428.138 2367740.0 3.971283333333333 195
676 1 428.316 1 428.316 2366320.0 6.382433333333334 -1
677 1 429.122 1 429.122 6222960.0 3.2560833333333337 29 CCMSLIB00000849309 677.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.722889 3913.17 0.0 2396.84 9.0 1.03101 429.122 1.0 temp/specs_ms.mgf677 1.0 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1.0 CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN Macrolides Zearalenones Polyketides
678 1 429.3 1 429.3 2168880.0 10.142466666666667 14
679 1 429.337 1 429.337 4362450.0 9.77965 68
680 1 429.373 1 429.373 3401360.0 12.1697 -1
681 1 430.154 1 430.154 17100000.0 4.003166666666667 29 CCMSLIB00000849309 681.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.814691 3965.62 0.0 2.27027 11.0 0.000976562 430.154 1.0 temp/specs_ms.mgf681 1.0 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1.0 CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN Macrolides Zearalenones Polyketides
682 1 860.501 2 430.75 3983170.0 3.0442666666666667 54
683 1 431.067 1 431.067 3909000.0 4.847083333333333 -1
684 1 431.182 1 431.182 1878300.0 6.263766666666667 74
685 1 432.1 0 432.1 15315500.0 4.018966666666667 29 CCMSLIB00000849309 685.0 specs_ms.mgf GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE.mgf 0.733803 1972.19 0.0 4526.28 12.0 1.94699 432.1 0.0 temp/specs_ms.mgf685 1.0 NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+NH4 430.153 412.119 1.0 CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26) 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 430.153 UPDATE-SINGLE-ANNOTATED-GOLD Gold C19H24O8S XQMZRINLFAOTEN-UHFFFAOYSA-N XQMZRINLFAOTEN Macrolides Zearalenones Polyketides
686 1 432.146 1 432.146 11806900.0 4.40705 38
687 1 432.179 1 432.179 1501330.0 7.272716666666667 -1
688 1 432.179 1 432.179 1798610.0 7.225466666666667 -1
689 1 432.602 0 432.602 33583300.0 4.126816666666667 29
690 1 433.093 1 433.093 3367990.0 4.3531 -1
691 1 433.094 1 433.094 2169940.0 1.9804166666666667 -1
692 1 433.184 1 433.184 5795170.0 5.8918 -1
693 1 433.186 1 433.186 2172670.0 6.165566666666667 385
694 1 433.234 1 433.234 2400120.0 6.530166666666667 18
695 1 433.238 1 433.238 6725980.0 3.6504666666666665 128
696 1 866.343 2 433.671 3644980.0 7.1464 -1
697 1 435.109 1 435.109 6631550.0 3.99875 38
698 1 436.246 1 436.246 2292930.0 7.735650000000001 29
699 1 437.093 1 437.093 2751230.0 9.63065 60
700 1 437.194 1 437.194 2102690.0 6.4817833333333335 106
701 1 437.194 1 437.194 3997520.0 6.538733333333334 335
702 1 438.153 1 438.153 2191320.0 3.31735 -1
703 1 438.262 1 438.262 1516630.0 8.280216666666666 -1
704 1 438.379 1 438.379 2114180.0 9.0086 2 CCMSLIB00012261049 704.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.916504 2978.71 0.0 2.29728 8.0 0.00100708 438.379 1.0 temp/specs_ms.mgf704 1.0 Falintolol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-2H2O+NH4]+ 438.38 228.184 1.0 CC(=NOCC(O)CNC(C)(C)C)C1CC1 """InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+""" IYQDIWRBEQWANY-NTEUORMPSA-N 1.0 Positive CMMC-REFRAME-POSITIVE-LIBRARY 438.38 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H24N2O2 IYQDIWRBEQWANY-UHFFFAOYSA-N IYQDIWRBEQWANY Monoterpenoids Monocyclic monoterpenoids Terpenoids
705 1 439.137 1 439.137 3632400.0 4.314583333333333 22
706 1 439.148 1 439.148 3296540.0 6.054066666666667 -1
707 1 441.262 1 441.262 4125020.0 4.176616666666667 264
708 1 441.3 1 441.3 2854910.0 9.1355 14
709 1 441.301 1 441.301 2523390.0 5.2014000000000005 482
710 1 442.317 1 442.317 1707110.0 8.13355 -1
711 1 884.535 2 442.767 4302070.0 6.214016666666667 -1
712 1 885.403 2 443.201 15913800.0 3.6446 -1
713 1 443.28 1 443.28 1858530.0 7.66875 -1
714 1 443.28 1 443.28 3711440.0 5.01995 153
715 1 443.316 1 443.316 2218240.0 6.540466666666666 14
716 1 443.316 1 443.316 2790410.0 11.4985 -1
717 1 443.316 1 443.316 2800070.0 5.807 -1
718 1 443.335 1 443.335 1485080.0 9.05385 -1
719 1 445.147 1 445.147 3534730.0 3.93405 29
720 1 445.184 1 445.184 4498750.0 3.684766666666667 106
721 1 445.224 1 445.224 1829030.0 6.5519 158
722 1 445.295 1 445.295 16731300.0 7.079350000000001 -1
723 1 445.332 1 445.332 1387510.0 11.858966666666667 148
724 1 446.193 1 446.193 1290700.0 2.5148 67
725 1 446.218 0 446.218 3968000.0 5.321333333333333 -1
726 1 446.239 1 446.239 3445440.0 4.581633333333333 3
727 1 893.325 2 447.162 47837700.0 4.783733333333333 41
728 1 447.177 1 447.177 9571870.0 3.0050666666666666 67
729 1 447.25 1 447.25 1403440.0 6.88715 18
730 1 447.288 1 447.288 1437770.0 11.236033333333332 -1
731 1 448.141 1 448.141 2747650.0 5.11555 164
732 1 895.367 2 448.183 15442100.0 4.5985000000000005 123
733 1 449.088 1 449.088 2107480.0 3.0915666666666666 29
734 1 449.088 1 449.088 1489780.0 3.1841500000000003 -1
735 1 449.179 1 449.179 11672400.0 4.9845 396
736 1 449.208 1 449.208 2627950.0 6.914283333333334 -1
737 1 450.098 1 450.098 2699610.0 1.9781333333333333 155
738 1 451.083 0 451.083 4327460.0 4.116883333333333 90
739 1 451.104 1 451.104 1512600.0 3.3341 29
740 1 451.104 1 451.104 1317590.0 3.258383333333333 29
741 1 451.195 1 451.195 12631000.0 4.566166666666667 367
742 1 451.21 1 451.21 1339780.0 8.09685 142
743 1 451.248 1 451.248 7843290.0 3.625816666666666 48
744 1 451.283 1 451.283 4185420.0 9.703116666666666 181
745 1 452.395 1 452.395 1562880.0 9.536683333333334 2
746 1 453.176 1 453.176 1793830.0 3.7010666666666654 29
747 1 453.191 1 453.191 6002200.0 5.00225 176
748 1 453.191 1 453.191 1409370.0 6.918683333333333 -1
749 1 453.225 1 453.225 2139400.0 7.294483333333333 13
750 1 454.154 1 454.154 9525180.0 4.0567166666666665 29
751 1 454.294 1 454.294 2178720.0 7.474616666666666 475 CCMSLIB00003139689 751.0 specs_ms.mgf GNPS-NIST14-MATCHES.mgf 0.802455 1000.0 0.0 2.21681 9.0 0.00100708 454.294 1.0 temp/specs_ms.mgf751 1.0 Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 454.293 0.0 1.0 53862354 3.0 Positive GNPS-NIST14-MATCHES 454.293 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze
752 1 909.303 2 455.151 41862000.0 4.7312 41
753 1 455.207 1 455.207 1577500.0 6.777866666666667 208
754 1 455.28 1 455.28 2146510.0 5.23545 98
755 1 455.335 0 455.335 1509910.0 9.999933333333331 16
756 1 457.172 1 457.172 1301860.0 3.1765666666666665 67
757 1 457.296 1 457.296 2070640.0 7.525016666666667 -1
758 1 459.213 1 459.213 1834970.0 6.302333333333333 74
759 1 459.311 0 459.311 1711620.0 8.943466666666666 68
760 1 459.311 1 459.311 1657950.0 9.813166666666666 -1
761 1 460.27 1 460.27 3011080.0 6.49835 106
762 1 461.181 0 461.181 1845020.0 4.08695 150
763 1 461.269 1 461.269 1632590.0 9.111016666666666 -1
764 1 461.269 1 461.269 70213900.0 5.39775 89
765 1 461.29 1 461.29 1622710.0 6.601883333333333 -1
766 1 462.234 1 462.234 1666360.0 3.7363 -1
767 1 463.158 1 463.158 2512140.0 4.085583333333333 492
768 1 463.245 1 463.245 1420470.0 6.351666666666668 -1
769 1 463.283 1 463.283 2836160.0 9.770583333333333 -1
770 1 465.264 1 465.264 3724760.0 2.9565833333333336 154
771 1 465.298 1 465.298 5949660.0 10.43475 -1
772 1 465.298 1 465.298 1930400.0 10.0112 22
773 1 467.131 1 467.131 1537720.0 6.570049999999999 -1
774 1 467.189 1 467.189 2822280.0 3.3150666666666666 367
775 1 467.189 1 467.189 2913940.0 3.2319666666666667 492
776 1 467.204 1 467.204 4444040.0 7.0253 273
777 1 467.277 0 467.277 22648700.0 7.053966666666667 273
778 1 467.28 1 467.28 37264800.0 5.418083333333333 -1
779 1 468.202 1 468.202 6603020.0 5.0004 -1
780 1 468.281 0 468.281 49322400.0 7.0807166666666665 -1
781 1 468.39 1 468.39 1764580.0 8.45015 2 CCMSLIB00012264076 781.0 specs_ms.mgf CMMC-REFRAME-POSITIVE-LIBRARY.mgf 0.904781 1995.13 0.0 2.15009 6.0 0.00100708 468.39 1.0 temp/specs_ms.mgf781 1.0 Panaxatriol LC-ESI Orbitrap Commercial Pieter C. Dorrestein Nina Haoqi Zhao [2M-H2O+2H]+2 468.389 476.387 1.0 CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1 """InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1""" QFJUYMMIBFBOJY-UXZRXANASA-N 1.0 Positive CMMC-REFRAME-POSITIVE-LIBRARY 468.389 UPDATE-SINGLE-ANNOTATED-GOLD Gold C30H52O4 QFJUYMMIBFBOJY-UHFFFAOYSA-N QFJUYMMIBFBOJY Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Dammarane and Protostane triterpenoids Terpenoids
782 1 469.186 1 469.186 4468040.0 5.964083333333334 191
783 1 469.186 1 469.186 2425350.0 8.591616666666665 -1
784 1 469.199 1 469.199 1456030.0 7.3727 106
785 1 469.22 1 469.22 4042690.0 6.251866666666667 13
786 1 469.22 1 469.22 2015680.0 5.5046 -1
787 1 469.259 0 469.259 99253800.0 2.9739500000000003 63
788 1 470.148 1 470.148 1709620.0 3.2873666666666663 29
789 1 470.204 1 470.204 7585260.0 4.01565 67
790 1 939.427 2 470.213 62559600.0 2.9619166666666668 359
791 1 470.29 1 470.29 1754060.0 8.421666666666667 88
792 1 471.202 1 471.202 1784660.0 6.679383333333333 176
793 1 471.275 0 471.275 3961700.0 5.765983333333334 176
794 1 472.205 0 472.205 9051150.0 6.873866666666667 18
795 1 472.281 1 472.281 1838480.0 6.7953 18
796 1 473.265 1 473.265 2064710.0 7.1692 18
797 1 473.29 1 473.29 2579590.0 5.2265500000000005 98
798 1 473.29 1 473.29 1544030.0 9.228983333333334 14
799 1 947.355 2 474.177 17871900.0 3.47905 -1
800 1 474.27 1 474.27 4094430.0 4.664133333333334 3
801 1 474.359 1 474.359 5385640.0 9.70495 14
802 1 475.158 1 475.158 3311770.0 3.42485 -1
803 1 475.281 1 475.281 2828020.0 7.414816666666667 18
804 1 475.306 1 475.306 1418430.0 6.927449999999999 235
805 1 475.306 1 475.306 2144760.0 7.50545 -1
806 1 475.327 1 475.327 3952100.0 8.131916666666667 -1
807 1 476.135 1 476.135 4305480.0 4.0681666666666665 38
808 1 476.301 1 476.301 1772650.0 7.31075 3
809 1 477.26 1 477.26 1756280.0 6.532883333333333 358
810 1 477.823 1 477.823 2280360.0 1.0481916666666666 -1
811 1 478.293 1 478.293 1945670.0 7.1678500000000005 475
812 1 479.189 1 479.189 3730370.0 3.5525 -1
813 1 479.207 1 479.207 8111960.0 3.8434666666666666 -1
814 1 479.28 1 479.28 6792230.0 4.590366666666667 21
815 1 480.202 1 480.202 1690770.0 6.272566666666666 208
816 1 481.139 1 481.139 2014270.0 1.9734833333333333 -1
817 1 481.259 1 481.259 12008700.0 3.645966666666667 154
818 1 481.293 1 481.293 1967130.0 8.934516666666667 22
819 1 481.293 1 481.293 3441020.0 9.515483333333332 -1
820 1 481.293 1 481.293 2617560.0 9.1248 22
821 1 963.333 2 482.166 48284700.0 3.4601 213
822 1 482.297 0 482.297 13153600.0 8.983133333333335 2
823 1 482.406 0 482.406 15416100.0 8.975683333333334 2
824 1 483.165 0 483.165 29915800.0 4.2356 333
825 1 483.2 1 483.2 1759290.0 5.733266666666666 273
826 1 483.2 0 483.2 2610900.0 6.1379 -1
827 1 483.272 0 483.272 6518270.0 6.598433333333333 333
828 1 483.275 1 483.275 6622910.0 2.951866666666666 -1
829 1 483.409 0 483.409 6751000.0 8.994866666666667 2
830 1 485.194 1 485.194 1974980.0 6.455016666666666 -1
831 1 485.215 0 485.215 10972700.0 4.82825 13
832 1 486.359 1 486.359 3103030.0 9.760283333333332 68
833 1 487.269 1 487.269 34759400.0 2.9696833333333337 63
834 1 487.269 1 487.269 2083520.0 5.987616666666667 385
835 1 488.213 1 488.213 1412110.0 3.17825 316
836 1 488.374 1 488.374 1726760.0 9.995933333333332 14
837 1 489.224 1 489.224 2263470.0 6.008583333333333 -1
838 1 489.285 1 489.285 1705250.0 5.526166666666667 98
839 1 489.285 1 489.285 1466830.0 7.375683333333333 -1
840 1 489.297 1 489.297 1326280.0 7.753333333333333 18
841 1 979.305 2 490.152 45112200.0 3.4688833333333333 319
842 1 491.24 1 491.24 1736860.0 6.55055 -1
843 1 491.301 1 491.301 1815390.0 5.14605 235
844 1 491.301 1 491.301 1348280.0 8.031416666666667 98
845 1 492.296 1 492.296 2980850.0 6.443366666666666 3
846 1 493.169 1 493.169 2682020.0 3.1618500000000003 11
847 1 493.184 1 493.184 2650930.0 5.7677000000000005 171
848 1 493.205 1 493.205 4235120.0 5.0676 -1
849 1 493.259 0 493.259 5797460.0 9.302633333333334 21
850 1 493.259 1 493.259 6941450.0 3.9076666666666666 396
851 1 494.263 1 494.263 2692430.0 6.8313 -1
852 1 495.146 1 495.146 2187570.0 10.131083333333333 -1
853 1 495.202 1 495.202 1308440.0 6.2989500000000005 191
854 1 495.275 1 495.275 2130290.0 6.986566666666667 3
855 1 495.834 1 495.834 4042150.0 1.0452183333333334 -1
856 1 496.422 1 496.422 2959430.0 9.508016666666666 2
857 1 497.218 1 497.218 10787500.0 3.8287 563
858 1 497.218 1 497.218 2002460.0 6.410266666666667 191
859 1 497.254 1 497.254 33109900.0 3.876766666666666 154
860 1 497.288 1 497.288 3131000.0 6.912016666666667 22
861 1 497.29 1 497.29 64051900.0 5.372733333333333 -1
862 1 499.233 1 499.233 22023500.0 3.852333333333333 563
863 1 499.27 1 499.27 28207900.0 4.212116666666667 63
864 1 499.27 1 499.27 15107800.0 3.640416666666667 -1
865 1 501.21 1 501.21 3298480.0 4.878566666666667 -1
866 1 501.285 1 501.285 5175710.0 2.955233333333333 154
867 1 503.226 1 503.226 7343220.0 4.4299 -1
868 1 504.369 1 504.369 3088310.0 8.954333333333333 68
869 1 505.255 1 505.255 2278270.0 6.541816666666667 125
870 1 505.28 1 505.28 14868900.0 2.9820333333333333 63
871 1 507.065 1 507.065 4016280.0 4.17525 -1
872 1 507.213 1 507.213 1465830.0 7.328666666666667 74
873 1 507.366 1 507.366 1526710.0 10.941166666666668 -1
874 1 509.254 0 509.254 1546730.0 8.382283333333334 21
875 1 510.364 1 510.364 2426790.0 8.088033333333334 221
876 1 511.175 1 511.175 2170610.0 3.9459 -1
877 1 511.194 1 511.194 13408300.0 4.801866666666667 13
878 1 511.233 1 511.233 8571790.0 3.8387666666666656 -1
879 1 511.27 1 511.27 10785000.0 3.623816666666667 3
880 1 511.269 1 511.269 22646900.0 4.215516666666667 177
881 1 511.269 1 511.269 5425880.0 2.995166666666667 -1
882 1 511.379 1 511.379 2171240.0 11.5008 280
883 1 512.338 1 512.338 2694660.0 7.7343 88
884 1 512.416 1 512.416 6218100.0 8.434683333333334 2
885 1 513.283 1 513.283 2293370.0 5.142916666666666 157
886 1 513.285 1 513.285 4001270.0 6.52845 158
887 1 513.394 1 513.394 1470000.0 11.874166666666667 148
888 1 515.265 1 515.265 61624600.0 3.859816666666666 1
889 1 515.319 1 515.319 10674500.0 8.1431 -1
890 1 515.32 1 515.32 1463600.0 7.950483333333334 304
891 1 515.32 1 515.32 1884430.0 8.093816666666667 -1
892 1 515.32 1 515.32 2157710.0 8.1913 -1
893 1 517.28 1 517.28 21145200.0 2.96665 63
894 1 517.368 1 517.368 1522870.0 9.7347 157
895 1 519.238 1 519.238 1719730.0 8.553233333333333 280
896 1 519.238 1 519.238 3912610.0 6.966566666666667 156
897 1 519.259 1 519.259 4863960.0 6.2068 385
898 1 519.272 1 519.272 7055090.0 10.406416666666669 3
899 1 521.254 1 521.254 6886930.0 7.111016666666667 176
900 1 521.288 1 521.288 3090910.0 9.71635 13
901 1 1043.33 2 522.163 9186780.0 4.0176 -1
902 1 522.306 1 522.306 4256450.0 6.1452333333333335 385
903 1 522.358 1 522.358 1630340.0 10.09055 56
904 1 523.27 1 523.27 1667560.0 9.1778 208
905 1 523.281 1 523.281 1462530.0 7.7996 18
906 1 523.304 1 523.304 6184100.0 4.268 -1
907 1 524.373 1 524.373 3886810.0 10.317383333333334 255
908 1 525.235 1 525.235 1920080.0 3.22585 67
909 1 525.358 1 525.358 1799270.0 8.706666666666667 -1
910 1 526.023 1 526.023 1322000.0 3.112983333333333 -1
911 1 526.125 1 526.125 2339260.0 9.668783333333332 -1
912 1 526.432 1 526.432 2323150.0 8.9418 2
913 1 527.228 1 527.228 10937400.0 3.842116666666666 -1
914 1 527.264 1 527.264 36308200.0 3.8744666666666654 3
915 1 529.28 1 529.28 59519400.0 2.9639333333333338 177
916 1 529.28 1 529.28 23069900.0 3.63025 -1
917 1 531.275 1 531.275 3466580.0 9.644266666666663 106
918 1 531.366 1 531.366 1984500.0 10.524616666666669 -1
919 1 533.252 1 533.252 2074250.0 9.91765 120
920 1 533.382 1 533.382 1977800.0 10.984216666666669 -1
921 1 533.382 1 533.382 3056420.0 11.027666666666669 106
922 1 534.365 1 534.365 2837850.0 7.725433333333333 -1
923 1 535.233 1 535.233 2651610.0 5.243883333333333 -1
924 1 535.267 1 535.267 1629470.0 8.708316666666667 120
925 1 535.267 1 535.267 3001200.0 9.795783333333333 -1
926 1 535.291 1 535.291 34329900.0 2.9653 63
927 1 1071.46 2 536.229 16666200.0 7.118399999999999 78
928 1 536.286 1 536.286 2735120.0 6.155366666666667 385
929 1 536.323 1 536.323 2034170.0 7.325299999999999 4
930 1 536.38 1 536.38 1572680.0 8.342716666666666 -1
931 1 537.213 1 537.213 6343200.0 7.173900000000001 302
932 1 537.251 1 537.251 2037890.0 5.990333333333334 13
933 1 537.249 1 537.249 5501040.0 6.98385 302
934 1 537.249 1 537.249 2660110.0 6.8072 156
935 1 537.283 1 537.283 3074260.0 8.488683333333334 13
936 1 538.253 0 538.253 37693500.0 8.545933333333332 13
937 1 538.396 1 538.396 2278390.0 9.101616666666668 221
938 1 539.203 1 539.203 3520090.0 3.6085166666666666 -1
939 1 539.228 1 539.228 6150170.0 3.833383333333333 -1
940 1 539.265 1 539.265 1519810.0 6.689933333333333 176
941 1 539.32 1 539.32 2062420.0 7.7268 304
942 1 539.32 1 539.32 1977450.0 7.780733333333333 107
943 1 539.351 1 539.351 5128310.0 9.6958 -1
944 1 540.224 1 540.224 2359920.0 8.003616666666666 3
945 1 540.369 1 540.369 1922490.0 10.1042 -1
946 1 540.447 1 540.447 2128630.0 9.486183333333337 2
947 1 541.241 1 541.241 3491990.0 6.1968 -1
948 1 541.314 0 541.314 3625980.0 10.151233333333332 -1
949 1 541.336 1 541.336 1785260.0 8.3497 -1
950 1 542.242 1 542.242 8033170.0 7.07175 -1
951 1 542.385 0 542.385 2413630.0 10.292433333333332 255
952 1 543.129 1 543.129 1965300.0 8.161416666666666 258
953 1 543.26 1 543.26 36771200.0 3.861166666666666 1
954 1 543.351 1 543.351 2278850.0 9.102966666666669 -1
955 1 1087.44 2 544.218 17413500.0 7.114116666666666 78
956 1 544.364 1 544.364 6179710.0 9.722233333333332 3
957 1 544.4 1 544.4 2200600.0 8.918216666666666 466
958 1 545.145 1 545.145 1700150.0 8.029116666666667 258
959 1 545.275 1 545.275 1601390.0 5.706583333333333 158
960 1 547.16 1 547.16 1913810.0 7.975983333333334 -1
961 1 547.231 1 547.231 2792050.0 9.10025 -1
962 1 547.291 1 547.291 16176300.0 2.9495666666666667 177
963 1 547.327 1 547.327 30138200.0 5.36835 193
964 1 549.247 0 549.247 1555420.0 8.380916666666668 -1
965 1 551.241 1 551.241 3608760.0 9.455583333333331 107
966 1 551.241 1 551.241 1386610.0 9.50635 -1
967 1 551.241 1 551.241 6606560.0 9.397983333333334 -1
968 1 551.242 1 551.242 4248410.0 9.338366666666667 -1
969 1 551.242 1 551.242 2184650.0 9.274483333333334 -1
970 1 551.262 1 551.262 2245470.0 7.513050000000001 120
971 1 551.371 1 551.371 1326860.0 11.4186 3
972 1 552.26 1 552.26 6126260.0 7.2069 -1
973 1 552.295 0 552.295 17311400.0 8.462349999999999 -1
974 1 552.317 1 552.317 2762920.0 6.43655 4
975 1 1105.41 2 553.205 24226300.0 7.126483333333334 -1
976 1 553.244 1 553.244 2491210.0 5.329983333333333 156
977 1 553.244 1 553.244 1748890.0 9.158183333333334 67
978 1 553.257 1 553.257 2554720.0 9.667433333333332 -1
979 1 553.265 1 553.265 2972320.0 4.869883333333333 385
980 1 553.278 1 553.278 1976940.0 6.8278 13
981 1 553.473 1 553.473 30469000.0 8.423033333333333 269
982 1 554.132 0 554.132 21366400.0 7.11975 -1
983 1 554.281 0 554.281 5079830.0 7.764616666666667 -1
984 1 554.297 0 554.297 3502880.0 5.3399 385
985 1 554.348 1 554.348 1875430.0 7.995033333333334 88
986 1 554.385 1 554.385 1851080.0 8.224216666666667 354
987 1 555.225 1 555.225 4670020.0 7.177866666666668 302
988 1 555.259 1 555.259 25471800.0 4.2186 -1
989 1 555.293 1 555.293 2577660.0 7.24815 -1
990 1 555.293 1 555.293 53478500.0 5.36325 287
991 1 556.328 1 556.328 1712870.0 10.19345 3
992 1 556.364 1 556.364 1913700.0 7.69005 88
993 1 556.442 1 556.442 2400250.0 8.406116666666668 2
994 1 557.346 1 557.346 2752950.0 9.628833333333334 -1
995 1 558.343 1 558.343 1708780.0 9.27625 21
996 1 558.379 1 558.379 1715820.0 8.165366666666667 88
997 1 559.231 1 559.231 3388480.0 6.957666666666666 29
998 1 559.254 1 559.254 3868960.0 4.875383333333334 150
999 1 559.361 1 559.361 2405660.0 10.1973 -1
1000 1 560.335 1 560.335 1712180.0 9.688283333333334 -1
1001 1 560.359 1 560.359 1903480.0 8.490983333333334 3
1002 1 560.359 1 560.359 1506510.0 8.773833333333332 -1
1003 1 560.395 1 560.395 2781180.0 9.92825 466
1004 1 561.247 1 561.247 2054380.0 7.833266666666666 -1
1005 1 562.292 1 562.292 2441060.0 7.603616666666666 18
1006 1 562.351 1 562.351 1856950.0 10.096833333333333 -1
1007 1 562.411 0 562.411 2788700.0 10.382783333333332 466
1008 1 563.262 1 563.262 2875520.0 4.279083333333333 38
1009 1 563.265 1 563.265 2238010.0 6.3081 191
1010 1 563.322 1 563.322 6037960.0 3.752616666666667 46
1011 1 563.335 0 563.335 19586700.0 10.350733333333332 -1
1012 1 563.35 0 563.35 2322240.0 9.220116666666666 -1
1013 1 564.351 1 564.351 1416230.0 5.312783333333333 54
1014 1 564.367 1 564.367 3694700.0 10.3017 -1
1015 1 564.39 1 564.39 1599750.0 10.811516666666668 29
1016 1 565.205 1 565.205 3290320.0 6.086883333333334 75
1017 1 565.241 0 565.241 2151770.0 7.453383333333333 6
1018 1 565.242 1 565.242 2478830.0 7.466416666666666 -1
1019 1 565.278 0 565.278 2917420.0 9.4474 -1
1020 1 565.301 1 565.301 69797800.0 2.9596333333333336 173
1021 1 566.348 1 566.348 4217720.0 7.866733333333333 29
1022 1 566.563 0 566.563 5321880.0 9.468683333333331 175
1023 1 567.236 0 567.236 4806310.0 8.3474 163
1024 1 567.236 1 567.236 2489290.0 8.447433333333333 -1
1025 1 567.236 0 567.236 5039690.0 7.602266666666667 6
1026 1 567.236 1 567.236 4841390.0 8.396233333333333 -1
1027 1 567.236 1 567.236 1772990.0 7.78345 -1
1028 1 567.257 1 567.257 4454670.0 6.096733333333333 273
1029 1 567.257 1 567.257 5825140.0 7.557516666666667 6
1030 1 567.281 1 567.281 1961700.0 5.873516666666666 385
1031 1 567.366 1 567.366 2492950.0 10.112066666666667 -1
1032 1 567.366 1 567.366 1508670.0 10.712766666666663 -1
1033 1 568.328 1 568.328 1711700.0 9.179683333333331 208
1034 1 568.364 1 568.364 1702430.0 8.301016666666666 29
1035 1 568.542 1 568.542 1469470.0 8.794283333333334 175
1036 1 569.273 1 569.273 6146460.0 6.922083333333333 120
1037 1 569.345 1 569.345 2125040.0 10.809216666666666 32
1038 1 569.381 1 569.381 1857350.0 10.959933333333334 44
1039 1 570.307 1 570.307 3028960.0 9.1201 21
1040 1 570.458 1 570.458 1677670.0 8.904266666666667 2 CCMSLIB00012472783 1040.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.806322 2956.25 0.0 3.53076 8.0 0.00201416 570.458 1.0 temp/specs_ms.mgf1040 1.0 4-aminobutanoic acid_dodecanoic acid LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M]+ 570.46 285.23 1.0 CCCCCCCCCCCC(=O)NCCCC(=O)O InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20) 1.0 Positive CMMC-LIBRARY 570.46 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H31NO3 BIXOTZHITGYMGF-UHFFFAOYSA-N BIXOTZHITGYMGF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty amides N-acyl amines Fatty acids
1041 1 571.288 1 571.288 8367140.0 6.202133333333333 13
1042 1 571.288 1 571.288 2779930.0 6.25625 -1
1043 1 574.242 1 574.242 1377340.0 7.222033333333333 -1
1044 1 574.338 1 574.338 2065750.0 7.54255 21
1045 1 574.411 0 574.411 3912560.0 8.661816666666665 -1
1046 1 574.447 1 574.447 1598740.0 11.50755 280
1047 1 576.295 1 576.295 2358030.0 8.55595 -1
1048 1 576.332 1 576.332 2585120.0 9.6397 106
1049 1 577.241 1 577.241 2144880.0 7.578683333333333 21
1050 1 577.278 1 577.278 1505130.0 9.998233333333332 3
1051 1 578.346 1 578.346 1906890.0 7.707666666666666 -1
1052 1 579.22 1 579.22 1625550.0 4.939283333333334 119
1053 1 579.257 0 579.257 2188590.0 6.6777 13
1054 1 579.33 1 579.33 3199860.0 10.28835 -1
1055 1 581.238 1 581.238 44605100.0 4.746566666666666 29
1056 1 581.275 1 581.275 1925280.0 6.319266666666667 -1
1057 1 581.345 1 581.345 1654140.0 9.731483333333331 -1
1058 1 582.307 1 582.307 1551940.0 8.580366666666666 280
1059 1 582.343 1 582.343 2569870.0 7.530683333333333 -1
1060 1 582.558 1 582.558 1903130.0 9.041333333333334 175
1061 1 583.275 1 583.275 14380600.0 4.982583333333333 385
1062 1 583.327 1 583.327 2706580.0 5.960800000000001 29
1063 1 583.361 1 583.361 1966120.0 8.695933333333333 3
1064 1 583.411 1 583.411 6029810.0 5.58005 269
1065 1 584.323 1 584.323 2447920.0 7.8316 176
1066 1 584.359 1 584.359 1501380.0 7.262266666666666 -1
1067 1 584.474 1 584.474 1373340.0 9.459966666666666 2
1068 1 585.268 1 585.268 1636310.0 5.331333333333333 273
1069 1 585.377 1 585.377 2869810.0 9.132233333333334 3
1070 1 586.411 1 586.411 4355910.0 10.668533333333333 21
1071 1 587.283 1 587.283 11903900.0 3.6215166666666665 -1
1072 1 587.284 1 587.284 3325760.0 5.00925 -1
1073 1 587.32 1 587.32 68852000.0 5.3781 -1
1074 1 587.471 1 587.471 2416670.0 10.113416666666666 -1
1075 1 588.354 1 588.354 2278820.0 9.44025 3
1076 1 588.39 1 588.39 4481640.0 10.372833333333334 29
1077 1 590.333 1 590.333 1657500.0 7.5615 21
1078 1 590.406 1 590.406 2735730.0 10.870933333333332 29
1079 1 590.442 0 590.442 6395500.0 10.898033333333332 29
1080 1 592.349 1 592.349 2302080.0 6.937616666666667 21
1081 1 592.421 1 592.421 1561770.0 10.820516666666666 95
1082 1 593.26 1 593.26 13830200.0 4.007499999999999 -1
1083 1 593.346 1 593.346 2179670.0 10.366866666666663 29
1084 1 594.304 1 594.304 4205530.0 5.58175 287
1085 1 595.252 1 595.252 2512070.0 5.973866666666667 75
1086 1 595.361 1 595.361 3023700.0 10.86705 32
1087 1 596.276 1 596.276 1668090.0 7.64555 18
1088 1 597.341 1 597.341 1647790.0 9.632016666666669 -1
1089 1 598.265 1 598.265 5520700.0 5.77885 -1
1090 1 599.322 1 599.322 3566390.0 4.709866666666667 29
1091 1 1199.42 2 600.208 252682000.0 4.7519 41
1092 1 600.469 1 600.469 1413160.0 8.372383333333334 2
1093 1 602.37 1 602.37 3310770.0 10.426416666666666 4
1094 1 602.406 1 602.406 1932520.0 10.310266666666667 -1
1095 1 603.22 1 603.22 25043400.0 4.73745 29
1096 1 603.255 1 603.255 2928660.0 6.522783333333334 -1
1097 1 609.319 0 609.319 4816520.0 10.391733333333333 148
1098 1 609.453 1 609.453 3623520.0 10.107983333333332 148
1099 1 611.21 1 611.21 4345250.0 5.0475666666666665 -1
1100 1 611.333 1 611.333 4743290.0 5.6414833333333325 287
1101 1 611.429 1 611.429 3126750.0 6.992066666666667 -1
1102 1 614.485 1 614.485 1777550.0 8.881933333333334 2 CCMSLIB00012472351 1102.0 specs_ms.mgf CMMC-LIBRARY.mgf 0.801928 1968.69 0.0 0.0 9.0 0.0 614.485 1.0 temp/specs_ms.mgf1102 1.0 L-lysine_(E) -dec-2-enoyl chloride LC-ESI Orbitrap Commercial Pieter C. Dorrestein Victoria Deleray [2M+NH4]+ 614.485 298.226 1.0 CCCCCCC/C=C/C(=O)NCCCC[C@H](N)C(=O)O InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21)/b12-8+/t14-/m0/s1 1.0 Positive CMMC-LIBRARY 614.485 UPDATE-SINGLE-ANNOTATED-GOLD Gold C16H30N2O3 KALOTFZSTYHNHE-BCNIOPEESA-N KALOTFZSTYHNHE
1103 1 615.211 1 615.211 4200770.0 9.331 31
1104 1 615.227 1 615.227 3831630.0 5.913883333333334 29
1105 1 615.242 1 615.242 10002700.0 3.984483333333333 324
1106 1 615.46 1 615.46 2107170.0 7.514799999999999 106
1107 1 615.46 1 615.46 1598620.0 10.94345 -1
1108 1 615.46 1 615.46 2193300.0 10.246866666666667 -1
1109 1 616.349 1 616.349 1839850.0 10.202733333333333 4
1110 1 616.421 1 616.421 3505960.0 10.381433333333332 95
1111 1 617.26 1 617.26 10002400.0 3.5236500000000004 316
1112 1 617.264 1 617.264 5669660.0 5.45725 -1
1113 1 618.364 1 618.364 2417310.0 9.264883333333334 4
1114 1 618.437 1 618.437 1877110.0 10.882683333333334 95
1115 1 619.273 1 619.273 37589800.0 3.8700166666666656 219
1116 1 1239.58 2 620.292 25924800.0 2.9766666666666666 359
1117 1 620.38 1 620.38 2361090.0 8.502266666666667 4
1118 1 621.268 1 621.268 1492790.0 6.304633333333333 75
1119 1 622.263 1 622.263 2565720.0 5.210266666666667 119
1120 1 622.338 1 622.338 2841620.0 7.383 333
1121 1 623.283 1 623.283 2258090.0 6.4177 75
1122 1 623.304 1 623.304 149760000.0 2.99975 320
1123 1 623.305 1 623.305 2366630.0 2.9438 21
1124 1 626.242 1 626.242 1594930.0 7.543916666666666 18
1125 1 630.328 1 630.328 2206150.0 9.216883333333334 4
1126 1 631.179 1 631.179 6498290.0 3.3836 -1
1127 1 631.205 1 631.205 1596930.0 8.40475 31
1128 1 632.253 1 632.253 3120530.0 5.918566666666666 29
1129 1 633.315 1 633.315 8201260.0 5.562266666666667 287
1130 1 634.15 1 634.15 8656850.0 4.837016666666667 7
1131 1 634.359 1 634.359 2085430.0 7.535066666666666 4
1132 1 634.386 1 634.386 2052460.0 6.809916666666667 -1
1133 1 635.157 1 635.157 56169300.0 4.782383333333333 7
1134 1 635.211 1 635.211 10151400.0 3.7586 16
1135 1 635.238 1 635.238 24943000.0 3.871366666666667 219
1136 1 635.333 0 635.333 4821200.0 8.460683333333334 -1
1137 1 636.322 1 636.322 13545600.0 5.659683333333334 16
1138 1 637.209 1 637.209 2835180.0 5.922616666666667 38
1139 1 637.307 1 637.307 1967540.0 9.7436 81 CCMSLIB00010114511 1139.0 specs_ms.mgf BERKELEY-LAB.mgf 0.90068 999.999 0.0 7.85324 16.0 0.00500488 637.307 1.0 temp/specs_ms.mgf1139 1.0 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates
1140 1 639.242 1 639.242 26194900.0 3.4478 -1
1141 1 639.314 1 639.314 10053000.0 4.726699999999999 11
1142 1 641.242 0 641.242 27367800.0 4.646516666666667 128
1143 1 641.332 1 641.332 21760700.0 4.628716666666667 128
1144 1 644.344 1 644.344 2235430.0 7.843583333333333 4
1145 1 647.199 1 647.199 1813760.0 6.3895 29
1146 1 652.37 1 652.37 3466790.0 6.9349 4
1147 1 654.234 1 654.234 19415000.0 2.98525 155
1148 1 654.333 1 654.333 2558980.0 9.742233333333331 81
1149 1 655.434 1 655.434 1367090.0 9.450116666666666 -1
1150 1 656.253 1 656.253 2622160.0 6.996583333333334 187
1151 1 659.288 1 659.288 2701150.0 9.751266666666668 -1
1152 1 1323.57 2 662.284 13243400.0 4.601866666666667 123
1153 1 663.278 1 663.278 1906150.0 7.179233333333333 75
1154 1 664.225 1 664.225 1816110.0 6.383783333333333 29
1155 1 664.244 1 664.244 3502480.0 5.651333333333333 -1
1156 1 669.181 1 669.181 1531080.0 6.419066666666667 -1
1157 1 670.171 1 670.171 9967080.0 3.4635333333333334 319
1158 1 671.393 1 671.393 2677940.0 9.496433333333332 21
1159 1 1349.56 2 675.278 11342800.0 7.10965 78
1160 1 677.271 1 677.271 4014670.0 4.317733333333334 -1
1161 1 677.416 1 677.416 2154520.0 9.66005 119
1162 1 678.235 1 678.235 1726150.0 7.278433333333334 -1
1163 1 682.364 1 682.364 3555610.0 9.752633333333334 81
1164 1 685.275 1 685.275 5735710.0 2.9937 8
1165 1 688.225 1 688.225 1902550.0 7.455066666666666 -1
1166 1 688.287 1 688.287 4208560.0 5.1738 47
1167 1 689.496 1 689.496 2166310.0 10.334616666666667 -1
1168 1 690.303 1 690.303 2500420.0 5.293483333333333 47
1169 1 694.469 1 694.469 4023040.0 9.494033333333334 21
1170 1 697.321 1 697.321 1816670.0 7.681733333333333 -1
1171 1 698.5 1 698.5 1526590.0 12.188116666666668 106
1172 1 699.398 1 699.398 2710650.0 10.201383333333332 119
1173 1 702.258 1 702.258 11238700.0 4.4399 -1
1174 1 706.297 1 706.297 6387070.0 5.162316666666666 47
1175 1 709.381 1 709.381 3949360.0 5.10685 193
1176 1 713.275 1 713.275 1683210.0 6.735616666666667 187
1177 1 713.331 1 713.331 1724180.0 9.99035 23
1178 1 715.346 1 715.346 4469910.0 9.520066666666668 -1
1179 1 717.362 1 717.362 2283420.0 8.866316666666668 -1
1180 1 719.334 1 719.334 2423560.0 9.651016666666669 -1
1181 1 724.515 0 724.515 2358730.0 12.063466666666669 -1
1182 1 726.53 1 726.53 3417300.0 12.18435 106
1183 1 726.531 1 726.531 3333680.0 12.061083333333332 163
1184 1 731.341 1 731.341 1998610.0 8.754966666666666 23
1185 1 735.277 1 735.277 6488040.0 4.399766666666666 67
1186 1 736.407 1 736.407 1720830.0 9.9921 21
1187 1 737.292 1 737.292 3489040.0 4.290983333333333 67
1188 1 738.422 1 738.422 4442260.0 9.53395 -1
1189 1 738.508 1 738.508 2113930.0 10.133366666666666 501
1190 1 741.4 1 741.4 4976280.0 9.304 21
1191 1 742.539 1 742.539 1977560.0 10.127383333333334 501
1192 1 747.325 1 747.325 2578420.0 5.2279 47
1193 1 754.417 1 754.417 1635910.0 8.845400000000001 3
1194 1 754.49 1 754.49 2813240.0 9.51685 4
1195 1 761.34 1 761.34 2032210.0 5.523083333333333 159
1196 1 763.319 1 763.319 2215700.0 5.24705 57
1197 1 1531.72 2 766.362 8435130.0 7.128299999999999 -1
1198 1 777.335 1 777.335 4071420.0 5.19595 277
1199 1 781.393 1 781.393 1865710.0 11.395616666666664 -1
1200 1 783.408 1 783.408 2766840.0 11.1828 -1
1201 1 783.408 1 783.408 2465200.0 10.957633333333332 -1
1202 1 787.356 1 787.356 4437190.0 5.495916666666667 47
1203 1 789.371 1 789.371 1735210.0 5.751933333333333 18
1204 1 791.351 1 791.351 2358150.0 5.236800000000001 358
1205 1 794.448 1 794.448 3074480.0 10.521583333333332 3
1206 1 795.468 1 795.468 28250800.0 5.3697 128
1207 1 797.388 1 797.388 2240040.0 10.293783333333332 23
1208 1 797.389 0 797.389 2753770.0 10.48755 -1
1209 1 799.403 1 799.403 5893120.0 10.393083333333331 23
1210 1 799.404 1 799.404 2505680.0 10.685133333333331 23
1211 1 803.35 1 803.35 2433030.0 5.278016666666667 -1
1212 1 803.387 1 803.387 4528520.0 5.863533333333334 18
1213 1 804.469 1 804.469 2519500.0 11.3941 21
1214 1 806.484 1 806.484 2336090.0 10.974083333333336 -1
1215 1 810.443 1 810.443 2177050.0 9.9313 3
1216 1 811.367 1 811.367 1904130.0 10.17645 23
1217 1 813.383 0 813.383 2871390.0 9.618566666666668 23
1218 1 815.398 1 815.398 2307950.0 9.091516666666667 23
1219 1 817.414 1 817.414 2630210.0 9.484483333333332 -1
1220 1 818.362 1 818.362 3403310.0 5.075833333333334 47
1221 1 819.345 1 819.345 1876290.0 5.2991 125
1222 1 819.381 1 819.381 2660860.0 5.785633333333333 57
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1235 1 840.489 1 840.489 1826170.0 9.500816666666667 3
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1237 1 842.577 0 842.577 2608300.0 5.604150000000001 -1
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1239 1 844.377 1 844.377 4336000.0 5.494466666666667 18
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1285 1 1077.55 1 1077.55 6853490.0 9.379416666666666 124
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205.05
3.15
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345.095
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-134.071
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362.197
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nf_output/networking/components/component_33.graphml 0000644 0000000 0000000 00000011031 14616265155 022045 0 ustar root root
313.105
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342.301
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317.209
6.97
6.97
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60
437.093
9.63
9.63
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359.147
5.48
5.48
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60
329.1
3.2
3.2
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331.189
5.27
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252.121
2.56
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418
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493.184
5.77
5.77
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171
375.142
3.76
3.76
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-118.042
-118
0.679
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544
847
171
nf_output/networking/components/component_109.graphml 0000644 0000000 0000000 00000003406 14616265155 022140 0 ustar root root
639.314
4.73
4.73
0
11
493.169
3.16
3.16
0
11
-146.145
-146
0.768
0
846
1141
11
nf_output/networking/components/component_18.graphml 0000644 0000000 0000000 00000007164 14616265155 022064 0 ustar root root
397.202
3.65
3.65
0
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497.254
3.88
3.88
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501.285
2.96
2.96
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481.259
3.65
3.65
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465.264
2.96
2.96
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399.217
6.62
6.62
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-2.015
-2
0.8274
0
598
600
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859
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423.202
3.7
3.7
0
317
405.191
3.68
3.68
0
317
Spectral Match to N-Oleoyl-N-methyltaurine from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)N(C)CCS(=O)(=O)O
InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10-
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
N-acyl amines
Fatty acids
-18.011
-18
0.8566
0
616
654
317
nf_output/networking/components/component_122.graphml 0000644 0000000 0000000 00000005771 14616265155 022142 0 ustar root root
299.128
5.39
5.39
0
116
Pipofezine
CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1
"InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3"
Organic nitrogen compounds
Organonitrogen compounds
Amines
nan
nan
Alkaloids
313.144
5.39
5.39
0
116
-14.016
-14
0.6534
0
327
267
116
nf_output/networking/components/component_14.graphml 0000644 0000000 0000000 00000003404 14616265155 022051 0 ustar root root
449.179
4.98
4.98
0
396
493.259
3.91
3.91
0
396
-44.08
-44
0.5858
0
735
850
396
nf_output/networking/components/component_10.graphml 0000644 0000000 0000000 00000006633 14616265155 022054 0 ustar root root
273.185
4.42
4.42
0
65
273.146
3.69
3.69
0
65
231.138
5.45
5.45
0
65
273.112
3.43
3.43
0
65
245.117
3.48
3.48
0
65
-0.073
0
0.8187
0
174
170
65
-0.039
0
0.7619
0
174
173
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-28.029
-28
0.7821
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104
173
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-0.034
0
0.8358
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170
173
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-13.979
-13
0.7618
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104
83
65
nf_output/networking/components/component_71.graphml 0000644 0000000 0000000 00000004341 14616265155 022055 0 ustar root root
246.222
7.25
7.25
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304.191
4.88
4.88
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274.217
7.26
7.26
0
182
-27.995
-27
0.8813
0
176
107
182
-29.974
-29
0.7938
0
284
176
182
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566.563
9.47
9.47
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230.139
2.51
2.51
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568.542
8.79
8.79
0
175
212.128
2.5
2.5
0
175
582.558
9.04
9.04
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175
-15.995
-15
0.9027
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1060
1022
175
-338.403
-338
0.5799
0
80
1035
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-18.011
-18
0.7308
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80
52
175
-14.016
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0.8354
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1060
1035
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8.05
8.05
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14
473.29
9.23
9.23
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14
441.3
9.14
9.14
0
14
379.212
6.25
6.25
0
14
443.316
6.54
6.54
0
14
427.321
11.16
11.16
0
14
425.137
9.66
9.66
0
14
474.359
9.7
9.7
0
14
488.374
10.0
10.0
0
14
429.3
10.14
10.14
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14
-0.169
0
0.8488
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-18.01
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0.7406
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798
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-15.994
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0.8254
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798
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0.8092
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658
708
14
-2.016
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0.7651
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708
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-13.979
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0.7634
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553
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0.737
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678
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14
-18.179
-18
0.7256
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658
715
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0.7483
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0.808
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658
673
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-61.053
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0.7569
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836
673
14
-14.015
-14
0.7837
0
836
801
14
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331.116
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3.14
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0.6232
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319
411
114
nf_output/networking/components/component_143.graphml 0000644 0000000 0000000 00000003406 14616265155 022136 0 ustar root root
615.211
9.33
9.33
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631.205
8.4
8.4
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-15.994
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0.8285
0
1103
1127
31
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415.212
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543.26
3.86
3.86
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1
383.331
9.8
9.8
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1
-27.995
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0.8762
0
953
888
1
-100.053
-100
0.7228
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888
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1
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1
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583.411
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5.58
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-29.938
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0.8654
0
981
1064
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5.56
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555.293
5.36
5.36
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938.477
5.64
5.64
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594.304
5.58
5.58
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611.333
5.64
5.64
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0.9095
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1129
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-305.162
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0.9473
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1268
1129
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-21.982
-21
0.784
0
1129
1100
287
-39.011
-39
0.8877
0
1084
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-344.173
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0.9235
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1084
1268
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320.15
6.48
6.48
0
164
426.159
5.05
5.05
0
164
322.165
5.2
5.2
0
164
448.141
5.12
5.12
0
164
-2.015
-2
0.7474
0
362
377
164
-21.982
-21
0.8761
0
731
667
164
-103.994
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0.8331
0
377
667
164
nf_output/networking/components/component_7.graphml 0000644 0000000 0000000 00000003402 14616265156 021772 0 ustar root root
247.167
10.1
10.1
0
345
247.133
3.91
3.91
0
345
-0.034
0
0.8641
0
112
110
345
nf_output/networking/components/component_168.graphml 0000644 0000000 0000000 00000005602 14616265155 022145 0 ustar root root
454.294
7.47
7.47
0
475
Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
478.293
7.17
7.17
0
475
-23.999
-23
0.7831
0
811
751
475
nf_output/networking/components/component_3.graphml 0000644 0000000 0000000 00000004341 14616265156 021771 0 ustar root root
467.189
3.32
3.32
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421.184
4.92
4.92
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451.195
4.57
4.57
0
367
-15.994
-15
0.9034
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741
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-30.011
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0.7618
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652
741
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7.56
7.56
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565.241
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7.45
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567.236
7.6
7.6
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6
-2.016
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0.8271
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1017
1029
6
-0.021
0
0.8629
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1029
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-1.995
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0.832
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1017
1025
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569.381
10.96
10.96
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44
-206.203
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0.7958
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523
44
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334.274
5.84
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554.385
8.22
8.22
0
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-220.111
-220
0.8497
0
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430
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563.262
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476.135
4.07
4.07
0
38
435.109
4.0
4.0
0
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432.146
4.41
4.41
0
38
-205.063
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0.8027
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1138
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-73.947
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0.8324
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1138
1008
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-43.989
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-2.963
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0.8259
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697
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nf_output/networking/components/component_98.graphml 0000644 0000000 0000000 00000007150 14616265155 022067 0 ustar root root
481.293
8.93
8.93
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317.209
7.03
7.03
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465.298
10.01
10.01
0
22
497.288
6.91
6.91
0
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439.137
4.31
4.31
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481.293
9.12
9.12
0
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-15.995
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0.9072
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860
818
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0.0
0
0.7166
0
818
820
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-148.089
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0.7029
0
772
348
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-164.084
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0.684
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-42.156
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0.687
0
705
820
22
nf_output/networking/components/component_68.graphml 0000644 0000000 0000000 00000006254 14616265155 022070 0 ustar root root
425.267
6.19
6.19
0
159
947.419
6.07
6.07
0
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837.37
6.15
6.15
0
159
761.34
5.52
5.52
0
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853.365
5.57
5.57
0
159
-428.098
-428
0.8284
0
661
1241
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-186.079
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0.8623
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1195
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-76.03
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622.338
7.38
7.38
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483.272
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331.116
3.44
3.44
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483.165
4.24
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0.6439
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1120
333
-139.066
-139
0.6216
0
1120
827
333
-0.107
0
0.9768
0
824
827
333
-152.156
-152
0.5962
0
409
827
333
-152.049
-152
0.6206
0
824
409
333
nf_output/networking/components/component_64.graphml 0000644 0000000 0000000 00000014420 14616265155 022056 0 ustar root root
165.055
3.46
3.46
0
84
2-METHOXYCINNAMALDEHYDE
COC1=C(C=CC=C1)/C=C/C=O
"InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+"
nan
nan
nan
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
217.05
2.36
2.36
0
84
189.055
4.76
4.76
0
84
165.091
3.69
3.69
0
84
253.071
3.91
3.91
0
84
193.05
9.42
9.42
0
84
205.122
5.06
5.06
0
84
195.065
2.79
2.79
0
84
-30.01
-30
0.7521
0
35
2
84
-0.036
0
0.7899
0
3
2
84
-24.0
-24
0.8287
0
2
23
84
-27.995
-27
0.8209
0
2
31
84
-27.995
-27
0.8118
0
55
23
84
-23.964
-23
0.7883
0
3
23
84
-40.031
-40
0.7724
0
40
3
84
-58.006
-58
0.7578
0
35
127
84
-2.015
-2
0.9838
0
35
31
84
nf_output/networking/components/component_94.graphml 0000644 0000000 0000000 00000003413 14616265155 022061 0 ustar root root
635.238
3.87
3.87
0
219
619.273
3.87
3.87
0
219
-15.965
-15
0.8431
0
1115
1135
219
nf_output/networking/components/component_90.graphml 0000644 0000000 0000000 00000003402 14616265155 022053 0 ustar root root
517.368
9.73
9.73
0
157
513.283
5.14
5.14
0
157
-4.085
-4
0.571
0
894
885
157
nf_output/networking/components/component_60.graphml 0000644 0000000 0000000 00000003413 14616265155 022052 0 ustar root root
1115.56
6.94
6.94
0
526
1105.51
6.96
6.96
0
526
-10.043
-10
0.9343
0
1290
1289
526
nf_output/networking/components/component_171.graphml 0000644 0000000 0000000 00000003402 14616265155 022133 0 ustar root root
261.221
6.5
6.5
0
346
243.211
7.52
7.52
0
346
-18.01
-18
0.8646
0
102
142
346
nf_output/networking/components/component_175.graphml 0000644 0000000 0000000 00000004340 14616265155 022141 0 ustar root root
1071.46
7.12
7.12
0
78
1087.44
7.11
7.11
0
78
1349.56
7.11
7.11
0
78
-15.978
-15
0.5984
0
927
955
78
-262.12
-262
0.6675
0
955
1159
78
nf_output/networking/components/component_43.graphml 0000644 0000000 0000000 00000070026 14616265155 022057 0 ustar root root
385.274
5.35
5.35
0
46
307.191
4.19
4.19
0
46
371.295
6.65
6.65
0
46
Massbank:FFF00002 Cholesterol
CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Cholestane steroids
Steroids
Cholestane steroids
Terpenoids
311.222
4.15
4.15
0
46
(E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
CC(=O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)C2[C@@H](O)[C@H](O)[C@@]1(C)O
InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14?,15+,17-,18+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Diterpenoids
Labdane diterpenoids
Terpenoids
313.238
4.41
4.41
0
46
5-(8,11,14-pentadecatrienyl)resorcinol
C=CC/C=C\\C/C=C\\CCCCCCCc1cc(O)cc(O)c1
InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7-
Benzenoids
Phenols
Benzenediols
Aromatic polyketides
Catechols with side chains
Polyketides
293.212
4.15
4.15
0
46
14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0 , ?.0?,?]hexadecan-5-ol
CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3
InChI=1S/C19H32O2/c1-17-7-3-8-18(2,21)15(17)6-9-19-10-13(4-5-16(17)19)14(11-19)12-20/h13-16,20-21H,3-12H2,1-2H3
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Norkaurane diterpenoids
Terpenoids
403.285
6.18
6.18
0
46
NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one
C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C
InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Diterpenoids
Cembrane diterpenoids|Dolabellane diterpenoids
Terpenoids
410.306
6.31
6.31
0
46
313.105
4.27
4.27
0
46
369.279
6.33
6.33
0
46
6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C
InChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3
nan
nan
nan
Diterpenoids
Cassane diterpenoids
Terpenoids
277.216
4.4
4.4
0
46
Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
327.217
4.42
4.42
0
46
333.204
4.68
4.68
0
46
401.269
3.75
3.75
0
46
367.264
6.18
6.18
0
46
293.172
2.19
2.19
0
46
331.188
4.54
4.54
0
46
357.316
9.07
9.07
0
46
295.227
4.49
4.49
0
46
Luvangetin
COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2
InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Pyranocoumarins
Coumarins
Pyranocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
325.201
4.2
4.2
0
46
312.254
7.0
7.0
0
46
337.274
7.75
7.75
0
46
279.232
6.47
6.47
0
46
gamma-linolenic acid
CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O
"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-"
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
349.253
6.22
6.22
0
46
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(O)C1=CCOC1=O
InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15?,16+,17-,19+,20+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Diterpenoids
Labdane diterpenoids
Terpenoids
299.126
4.52
4.52
0
46
383.259
3.76
3.76
0
46
276.232
7.84
7.84
0
46
Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14
CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Fatty Acids and Conjugates|Octadecanoids
Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids
Fatty acids
341.321
11.18
11.18
0
46
563.322
3.75
3.75
0
46
385.274
6.55
6.55
0
46
292.227
5.34
5.34
0
46
-18.011
-18
0.7915
0
610
568
46
-18.01
-18
0.8658
0
568
531
46
-15.995
-15
0.7994
0
568
534
46
-15.995
-15
0.8535
0
568
605
46
-4.031
-4
0.8464
0
320
303
46
-18.01
-18
0.8909
0
391
303
46
-13.979
-13
0.7923
0
569
537
46
-31.99
-31
0.7875
0
610
537
46
-13.979
-13
0.8474
0
537
510
46
-18.01
-18
0.9004
0
251
320
46
-34.006
-34
0.8112
0
191
320
46
-2.016
-2
0.8455
0
328
320
46
-15.995
-15
0.7895
0
320
256
46
-37.006
-37
0.83
0
185
328
46
-20.026
-20
0.7994
0
251
328
46
-34.006
-34
0.7898
0
328
196
46
-0.984
0
0.7916
0
328
323
46
-16.98
-16
0.8118
0
185
251
46
-19.042
-19
0.8642
0
251
323
46
-2.015
-2
0.8068
0
251
256
46
-19.893
-19
0.8635
0
251
325
46
-15.996
-15
0.8586
0
251
191
46
-13.98
-13
0.8013
0
251
196
46
-34.006
-34
0.7822
0
610
534
46
-2.016
-2
0.8272
0
610
605
46
-41.027
-41
0.7863
0
534
625
46
-28.216
-28
0.7848
0
455
325
46
-0.851
0
0.8348
0
325
323
46
-2.015
-2
0.861
0
531
534
46
-31.99
-31
0.8381
0
605
534
46
-13.98
-13
0.7842
0
563
534
46
-35.038
-35
0.8736
0
191
323
46
-18.011
-18
0.8524
0
191
256
46
-2.016
-2
0.8167
0
391
398
46
-2.016
-2
0.7898
0
415
427
46
-40.032
-40
0.8087
0
250
427
46
-34.005
-34
0.8164
0
531
605
46
-162.053
-162
0.8508
0
1010
605
46
-18.011
-18
0.808
0
531
492
46
-92.102
-92
0.7822
0
569
250
46
-15.995
-15
0.7932
0
455
510
46
-18.995
-18
0.8023
0
185
256
46
-17.027
-17
0.7922
0
323
256
46
-36.022
-36
0.8521
0
185
323
46
-38.148
-38
0.7823
0
266
446
46
-3.0
-3
0.822
0
185
196
46
-19.894
-19
0.7892
0
196
266
46
-6.899
-6
0.8419
0
266
243
46
-43.953
-43
0.8668
0
569
455
46
nf_output/networking/components/component_179.graphml 0000644 0000000 0000000 00000003404 14616265155 022145 0 ustar root root
285.11
6.81
6.81
0
535
351.215
4.18
4.18
0
535
-66.105
-66
0.6373
0
495
214
535
nf_output/networking/components/component_47.graphml 0000644 0000000 0000000 00000005276 14616265155 022070 0 ustar root root
634.15
4.84
4.84
0
7
878.157
4.11
4.11
0
7
635.157
4.78
4.78
0
7
924.265
4.76
4.76
0
7
-1.007
-1
0.6228
0
1130
1133
7
-290.115
-290
0.7204
0
1130
1265
7
-46.108
-46
0.6427
0
1265
1255
7
nf_output/networking/components/component_118.graphml 0000644 0000000 0000000 00000003405 14616265155 022137 0 ustar root root
287.092
3.08
3.08
0
236
307.118
3.02
3.02
0
236
-20.026
-20
0.6877
0
296
218
236
nf_output/networking/components/component_26.graphml 0000644 0000000 0000000 00000021045 14616265155 022055 0 ustar root root
531.275
9.64
9.64
0
106
415.212
6.48
6.48
0
106
"1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040"
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C
"InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-"
nan
nan
nan
nan
nan
nan
576.332
9.64
9.64
0
106
726.53
12.18
12.18
0
106
469.199
7.37
7.37
0
106
533.382
11.03
11.03
0
106
437.194
6.48
6.48
0
106
460.27
6.5
6.5
0
106
445.184
3.68
3.68
0
106
615.46
7.51
7.51
0
106
698.5
12.19
12.19
0
106
-45.057
-45
0.917
0
1048
917
106
-116.063
-116
0.937
0
917
639
106
-71.005
-71
0.7857
0
917
761
106
-283.288
-283
0.8433
0
1171
639
106
-200.248
-200
0.7651
0
1106
639
106
-53.987
-53
0.7034
0
784
639
106
-161.12
-161
0.861
0
1048
639
106
-45.058
-45
0.8436
0
761
639
106
-150.198
-150
0.7519
0
1048
1182
106
-116.062
-116
0.8413
0
1048
761
106
-96.188
-96
0.7019
0
921
700
106
-178.266
-178
0.7243
0
1106
700
106
-170.276
-170
0.7035
0
1106
720
106
nf_output/networking/components/component_22.graphml 0000644 0000000 0000000 00000004340 14616265155 022050 0 ustar root root
409.274
7.05
7.05
0
153
427.285
7.03
7.03
0
153
443.28
5.02
5.02
0
153
-18.011
-18
0.8291
0
620
672
153
-15.995
-15
0.7459
0
714
672
153
nf_output/networking/components/component_114.graphml 0000644 0000000 0000000 00000003405 14616265155 022133 0 ustar root root
335.149
3.75
3.75
0
117
321.097
3.02
3.02
0
117
-14.052
-14
0.8001
0
367
431
117
nf_output/networking/components/component_110.graphml 0000644 0000000 0000000 00000004745 14616265155 022137 0 ustar root root
227.091
3.17
3.17
0
296
185.081
1.49
1.49
0
296
227.128
3.19
3.19
0
296
-42.01
-42
0.6798
0
75
22
296
-0.037
0
0.8595
0
75
77
296
-42.047
-42
0.795
0
77
22
296
nf_output/networking/components/component_133.graphml 0000644 0000000 0000000 00000003407 14616265155 022136 0 ustar root root
963.333
3.46
3.46
0
213
328.108
3.45
3.45
0
213
-635.225
-635
0.5711
0
399
821
213
nf_output/networking/components/component_137.graphml 0000644 0000000 0000000 00000003411 14616265155 022135 0 ustar root root
524.373
10.32
10.32
0
255
542.385
10.29
10.29
0
255
-18.012
-18
0.8088
0
907
951
255
nf_output/networking/components/component_65.graphml 0000644 0000000 0000000 00000003402 14616265155 022055 0 ustar root root
322.165
4.05
4.05
0
87
340.176
3.41
3.41
0
87
-18.011
-18
0.6477
0
451
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CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
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nan
nan
nan
Small peptides
Dipeptides
Amino acids and Peptides|Fatty acids
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735.277
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553.244
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864.453
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457.172
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525.235
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387.156
3.59
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737.292
4.29
4.29
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446.193
2.51
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470.204
4.02
4.02
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403.15
3.17
3.17
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447.177
3.01
3.01
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389.171
2.99
2.99
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-29.027
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-30.01
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-83
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0.89
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297.243
6.49
6.49
0
344
Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14
CCCCCC1C(O1)C/C=C\\CCCCCCCC(=O)O
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Epoxy fatty acids
Fatty acids
322.275
9.65
9.65
0
344
(1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO
InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14?,16-,17+,19+,20-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Labdane diterpenoids|Norlabdane diterpenoids
Terpenoids
-25.032
-25
0.8033
0
262
379
344
nf_output/networking/components/component_74.graphml 0000644 0000000 0000000 00000005270 14616265155 022062 0 ustar root root
314.209
7.28
7.28
0
142
451.21
8.1
8.1
0
142
377.23
6.33
6.33
0
142
319.116
4.06
4.06
0
142
-137.001
-137
0.702
0
742
330
142
-63.021
-63
0.7108
0
550
330
142
-4.907
-4
0.7053
0
330
355
142
nf_output/networking/components/component_165.graphml 0000644 0000000 0000000 00000010737 14616265155 022147 0 ustar root root
682.364
9.75
9.75
0
81
654.333
9.74
9.74
0
81
637.307
9.74
9.74
0
81
AC1L1X1Z CollisionEnergy:102040
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O
"InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1"
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Polyols
Amino cyclitols
Carbohydrates
305.102
3.37
3.37
0
81
-28.031
-28
0.6684
0
1163
1148
81
-377.262
-377
0.5078
0
1163
288
81
-45.057
-45
0.6885
0
1163
1139
81
-17.026
-17
0.9381
0
1148
1139
81
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263.091
2.82
2.82
0
496
281.102
2.82
2.82
0
496
-18.011
-18
0.7842
0
201
145
496
nf_output/networking/components/component_6.graphml 0000644 0000000 0000000 00000063513 14616265156 022002 0 ustar root root
509.254
8.38
8.38
0
21
592.349
6.94
6.94
0
21
577.241
7.58
7.58
0
21
570.307
9.12
9.12
0
21
1070.62
9.28
9.28
0
21
411.309
6.45
6.45
0
21
741.4
9.3
9.3
0
21
821.467
10.69
10.69
0
21
836.458
10.22
10.22
0
21
623.305
2.94
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736.407
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804.469
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574.338
7.54
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411.217
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586.411
10.67
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820.463
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671.393
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694.469
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558.343
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493.259
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1042.59
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0.7973
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-202.173
-202
0.8017
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814
187
21
-134.11
-134
0.8235
0
187
630
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-306.182
-306
0.9224
0
1276
1186
21
-41.938
-41
0.8548
0
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1186
21
-149.996
-149
0.8354
0
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1186
21
-84.056
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0.8137
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21
-178.064
-178
0.887
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-68.062
-68
0.9046
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1213
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-238.12
-238
0.945
0
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1213
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-110
0.8871
0
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-218
0.8518
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1070
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0.89
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-15
0.9191
0
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-246
0.865
0
1044
1223
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-68.063
-68
0.8457
0
814
630
21
-82.042
-82
0.8423
0
630
849
21
-107.131
-107
0.8138
0
814
1070
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-108
0.9607
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-28
0.9303
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995
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-93
0.934
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1070
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-222
0.828
0
1276
1223
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-178
0.8376
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-215
0.8377
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-201
0.9563
0
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0.9423
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-65.084
-65
0.9364
0
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995
21
-13.979
-13
0.8757
0
814
849
21
nf_output/networking/components/component_57.graphml 0000644 0000000 0000000 00000004347 14616265155 022067 0 ustar root root
364.176
5.79
5.79
0
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791.351
5.24
5.24
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477.26
6.53
6.53
0
358
-427.175
-427
0.8078
0
1204
524
358
-113.084
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0.8726
0
524
809
358
nf_output/networking/components/component_169.graphml 0000644 0000000 0000000 00000003411 14616265155 022142 0 ustar root root
656.253
7.0
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713.275
6.74
6.74
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-57.022
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0.8352
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nf_output/networking/components/component_53.graphml 0000644 0000000 0000000 00000015611 14616265155 022057 0 ustar root root
486.359
9.76
9.76
0
68
459.311
8.94
8.94
0
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409.311
9.03
9.03
0
68
429.337
9.78
9.78
0
68
427.321
8.34
8.34
0
68
379.337
8.8
8.8
0
68
Massbank:FFF00174 Ergosterol
C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Ergostane steroids
Steroids
Ergostane steroids
Terpenoids
504.369
8.95
8.95
0
68
395.331
9.34
9.34
0
68
Ergosterol
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Ergostane steroids
Steroids
Ergostane steroids
Terpenoids
-27.048
-27
0.848
0
759
832
68
-18.01
-18
0.8916
0
832
868
68
-45.058
-45
0.8446
0
759
868
68
-63.98
-63
0.7298
0
759
596
68
-18.01
-18
0.7812
0
674
621
68
-13.98
-13
0.7469
0
596
621
68
-50.0
-50
0.7417
0
554
679
68
-15.994
-15
0.7474
0
596
554
68
nf_output/networking/components/component_2.graphml 0000644 0000000 0000000 00000015640 14616265156 021774 0 ustar root root
1086.55
9.31
9.31
0
124
1079.75
11.5
11.5
0
124
1065.55
8.53
8.53
0
124
1063.52
9.31
9.31
0
124
1077.55
9.38
9.38
0
124
1309.77
11.41
11.41
0
124
1079.53
7.59
7.59
0
124
1051.58
8.51
8.51
0
124
993.569
9.46
9.46
0
124
1047.54
9.27
9.27
0
124
-39.01
-39
0.8748
0
1279
1288
124
-23.036
-23
0.7076
0
1288
1281
124
-0.217
0
0.8432
0
1287
1286
124
-230.021
-230
0.7818
0
1287
1291
124
-14.197
-14
0.7095
0
1287
1282
124
-13.978
-13
0.8037
0
1280
1282
124
-13.98
-13
0.7892
0
1286
1282
124
-15.974
-15
0.6956
0
1279
1281
124
-69.948
-69
0.7843
0
1281
1273
124
-14.037
-14
0.8409
0
1281
1285
124
-16.017
-16
0.8549
0
1281
1286
124
-30.011
-30
0.7813
0
1279
1285
124
-83.985
-83
0.7706
0
1285
1273
124
-230.238
-230
0.7494
0
1286
1291
124
nf_output/networking/components/component_40.graphml 0000644 0000000 0000000 00000133041 14616265156 022052 0 ustar root root
436.246
7.74
7.74
0
29
412.143
3.21
3.21
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
559.231
6.96
6.96
0
29
427.106
3.04
3.04
0
29
615.227
5.91
5.91
0
29
453.176
3.7
3.7
0
29
470.148
3.29
3.29
0
29
451.104
3.26
3.26
0
29
410.164
4.42
4.42
0
29
566.348
7.87
7.87
0
29
632.253
5.92
5.92
0
29
599.322
4.71
4.71
0
29
429.122
3.26
3.26
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
590.406
10.87
10.87
0
29
449.088
3.09
3.09
0
29
291.196
4.42
4.42
0
29
curvularin
CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3
nan
nan
nan
Macrolides
Zearalenones
Polyketides
432.602
4.13
4.13
0
29
564.39
10.81
10.81
0
29
588.39
10.37
10.37
0
29
323.149
4.44
4.44
0
29
291.123
3.22
3.22
0
29
NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione
CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1
InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+
nan
nan
nan
Macrolides
Zearalenones
Polyketides
451.104
3.33
3.33
0
29
445.147
3.93
3.93
0
29
581.238
4.75
4.75
0
29
583.327
5.96
5.96
0
29
603.22
4.74
4.74
0
29
373.126
4.81
4.81
0
29
590.442
10.9
10.9
0
29
383.116
3.15
3.15
0
29
647.199
6.39
6.39
0
29
430.154
4.0
4.0
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
400.143
4.38
4.38
0
29
664.225
6.38
6.38
0
29
593.346
10.37
10.37
0
29
454.154
4.06
4.06
0
29
413.127
4.04
4.04
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
423.166
3.93
3.93
0
29
568.364
8.3
8.3
0
29
365.106
4.38
4.38
0
29
432.1
4.02
4.02
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
-14.858
-14
0.8275
0
698
740
29
-14.858
-14
0.8665
0
698
739
29
-16.979
-16
0.9132
0
677
633
29
-11.023
-11
0.941
0
653
633
29
-121.02
-121
0.8909
0
633
233
29
-120.947
-120
0.8679
0
633
237
29
-88.994
-88
0.8666
0
633
382
29
-47.037
-47
0.8619
0
633
526
29
-29.027
-29
0.863
0
633
559
29
-1.979
-1
0.8576
0
633
623
29
-41.033
-41
0.8669
0
633
746
29
-43.989
-43
0.931
0
1095
997
29
-108.127
-108
0.8879
0
997
740
29
-34.115
-34
0.8776
0
997
1083
29
-110.143
-110
0.9248
0
997
733
29
-108.127
-108
0.9341
0
997
739
29
-103.957
-103
0.8077
0
382
669
29
-43.99
-43
0.8773
0
669
559
29
-186.105
-186
0.8869
0
677
1104
29
-162.051
-162
0.9203
0
746
1104
29
-161.073
-161
0.8937
0
750
1104
29
-215.084
-215
0.874
0
602
1104
29
-50.837
-50
0.9
0
1015
1104
29
-17.026
-17
0.9802
0
1128
1104
29
-205.063
-205
0.8581
0
623
1104
29
-26.837
-26
0.8827
0
1104
1076
29
-24.054
-24
0.9413
0
677
746
29
-30.01
-30
0.8582
0
653
746
29
-137.23
-137
0.8881
0
1078
746
29
-179.077
-179
0.9065
0
746
1128
29
-16.972
-16
0.8712
0
746
788
29
-0.978
0
0.9063
0
746
750
29
-111.214
-111
0.9282
0
746
1015
29
-135.214
-135
0.9047
0
746
1076
29
-41.026
-41
0.9002
0
677
788
29
-120.258
-120
0.8692
0
1078
788
29
-15.994
-15
0.8824
0
750
788
29
-94.242
-94
0.8991
0
1015
788
29
-194.077
-194
0.9045
0
1154
788
29
-162.105
-162
0.8377
0
1128
788
29
-177.051
-177
0.9231
0
1145
788
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-87.032
-87
0.8388
0
788
559
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-118
0.9052
0
788
1076
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-152
0.8464
0
1095
740
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-2.016
-2
0.8424
0
733
740
29
0.0
0
0.8996
0
739
740
29
-13.002
-13
0.8429
0
653
623
29
-2.016
-2
0.8865
0
1034
1021
29
-16.979
-16
0.8481
0
1021
1062
29
-41.847
-41
0.8483
0
1078
1128
29
-178.099
-178
0.8905
0
750
1128
29
-232.11
-232
0.868
0
602
1128
29
-67.863
-67
0.9154
0
1015
1128
29
-31.972
-31
0.8263
0
1154
1128
29
-43.863
-43
0.901
0
1128
1076
29
-18.084
-18
0.8207
0
1090
1055
29
-15.995
-15
0.9139
0
1090
1062
29
-25.032
-25
0.9125
0
677
750
29
-105.973
-105
0.8828
0
677
382
29
-46.006
-46
0.8997
0
677
559
29
-135.268
-135
0.9422
0
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1015
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-159
0.924
0
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1076
29
-161.284
-161
0.9057
0
677
1078
29
-0.036
0
0.8789
0
1079
1078
29
-56.793
-56
0.8319
0
1078
1145
29
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-73
0.8386
0
1078
1154
29
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-136
0.8602
0
1078
750
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-26
0.9443
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1078
1015
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-2.016
-2
0.9349
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1078
1076
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-154
0.8811
0
1095
733
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-3.941
-3
0.8492
0
719
733
29
-75.962
-75
0.9054
0
733
540
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-131.97
-131
0.8843
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237
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-73
0.8418
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526
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-31
0.8476
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382
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0.9879
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237
233
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689
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0.9826
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685
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0.8328
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-110
0.9189
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1015
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-82
0.863
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0.8349
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1015
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-24
0.9756
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1015
1076
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-134.236
-134
0.9116
0
750
1076
29
-7.152
-7
0.8665
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1055
1076
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-58.809
-58
0.8671
0
1145
1076
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-100.017
-100
0.8579
0
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382
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-89.978
-89
0.8489
0
382
635
29
-59.967
-59
0.9584
0
382
559
29
-32.026
-32
0.8561
0
382
233
29
-132.043
-132
0.908
0
653
233
29
-73.983
-73
0.8468
0
526
233
29
-152.116
-152
0.9161
0
1095
739
29
-127.084
-127
0.8179
0
750
1055
29
-198.122
-198
0.837
0
1055
559
29
-2.089
-2
0.822
0
1055
1062
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-14.963
-14
0.8231
0
1034
1062
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-34.856
-34
0.818
0
1034
1095
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-230.094
-230
0.896
0
1095
540
29
-9.874
-9
0.8352
0
1095
1083
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-220.22
-220
0.8612
0
1083
540
29
-40.05
-40
0.8394
0
653
559
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-17.027
-17
0.8573
0
602
559
29
-30.011
-30
0.9009
0
635
559
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-17.026
-17
0.9422
0
1154
1145
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-17.027
-17
0.9834
0
681
635
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-30.011
-30
0.8432
0
681
602
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-1.946
-1
0.8311
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681
685
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-31.957
-31
0.8576
0
685
602
29
-12.984
-12
0.8086
0
602
635
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-10.039
-10
0.8316
0
653
635
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-18.973
-18
0.8355
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685
635
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-58.06
-58
0.8333
0
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526
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8.55
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574.447
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511.379
11.5
11.5
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582.307
8.58
8.58
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280
-63.069
-63
0.6327
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1058
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280
-7.859
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0.6224
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3.54
3.54
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3.53
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-16.031
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0.9574
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120
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nf_output/networking/components/component_48.graphml 0000644 0000000 0000000 00000004337 14616265156 022067 0 ustar root root
564.351
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5.31
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827.443
3.03
3.03
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860.501
3.04
3.04
0
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263.092
263
0.5103
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1013
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-33.058
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0.5936
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682
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nf_output/networking/components/component_176.graphml 0000644 0000000 0000000 00000003402 14616265156 022141 0 ustar root root
538.396
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510.364
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0.889
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515.32
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nf_output/networking/components/component_63.graphml 0000644 0000000 0000000 00000006653 14616265156 022067 0 ustar root root
335.22
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5.1
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323.147
2.94
2.94
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321.131
3.9
3.9
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350.16
3.13
3.13
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623.304
3.0
3.0
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-12.073
-12
0.8259
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-300.157
-300
0.7998
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1122
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348.181
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347.197
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-0.984
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482
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nf_output/networking/components/component_151.graphml 0000644 0000000 0000000 00000003401 14616265156 022131 0 ustar root root
307.118
4.67
4.67
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411
309.206
4.4
4.4
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411
-2.088
-2
0.8528
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312
301
411
nf_output/networking/components/component_130.graphml 0000644 0000000 0000000 00000004335 14616265156 022135 0 ustar root root
304.285
6.03
6.03
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332.316
6.74
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332.186
6.79
6.79
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-28.031
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0.8904
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420
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319.116
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3.82
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289.141
5.35
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274.144
5.87
5.87
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305.136
3.61
3.61
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347.147
4.82
4.82
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-58.006
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-42.011
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373.213
5.09
5.09
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132
328.152
5.55
5.55
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384.179
6.21
6.21
0
132
369.179
5.52
5.52
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-45.061
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0.7834
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339.159
5.93
5.93
0
264
344.184
4.9
4.9
0
264
441.262
4.18
4.18
0
264
391.285
11.1
11.1
0
264
Spectral Match to Dioctyl phthalate from NIST14
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
342.168
5.88
5.88
0
264
271.13
4.95
4.95
0
264
353.157
3.06
3.06
0
264
273.146
3.29
3.29
0
264
299.183
5.94
5.94
0
264
-52.126
-52
0.731
0
579
449
264
-2.016
-2
0.7353
0
456
463
264
-45.001
-45
0.7058
0
268
463
264
-49.977
-49
0.7698
0
579
707
264
-88.105
-88
0.7166
0
707
503
264
-118.139
-118
0.7792
0
579
171
264
-92.102
-92
0.7023
0
579
268
264
-2.016
-2
0.7607
0
166
171
264
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416.28
8.26
8.26
0
88
554.348
8.0
8.0
0
88
470.29
8.42
8.42
0
88
402.301
8.45
8.45
0
88
404.317
9.07
9.07
0
88
512.338
7.73
7.73
0
88
414.265
7.72
7.72
0
88
558.379
8.17
8.17
0
88
556.364
7.69
7.69
0
88
-2.015
-2
0.8921
0
638
642
88
-11.963
-11
0.7948
0
613
642
88
-142.099
-142
0.8792
0
642
996
88
-140.083
-140
0.8206
0
638
985
88
-2.016
-2
0.8719
0
985
992
88
-42.01
-42
0.8055
0
985
883
88
-42.048
-42
0.7842
0
883
791
88
-11.964
-11
0.8306
0
638
608
88
-2.016
-2
0.8522
0
608
613
88
-98.073
-98
0.7851
0
638
883
88
-44.026
-44
0.8337
0
883
992
88
-142.099
-142
0.8651
0
638
992
88
-2.015
-2
0.8541
0
996
992
88
nf_output/networking/components/component_113.graphml 0000644 0000000 0000000 00000003401 14616265156 022127 0 ustar root root
425.197
9.4
9.4
0
284
409.202
9.4
9.4
0
284
-15.995
-15
0.6087
0
659
619
284
nf_output/networking/components/component_25.graphml 0000644 0000000 0000000 00000003375 14616265156 022063 0 ustar root root
347.111
2.5
2.5
0
9
319.152
3.68
3.68
0
9
-27.959
-27
0.7121
0
356
476
9
nf_output/networking/components/component_21.graphml 0000644 0000000 0000000 00000003405 14616265156 022051 0 ustar root root
428.138
3.97
3.97
0
195
411.111
3.99
3.99
0
195
-17.027
-17
0.8096
0
675
626
195
nf_output/networking/components/component_129.graphml 0000644 0000000 0000000 00000010027 14616265156 022140 0 ustar root root
488.213
3.18
3.18
0
316
337.165
5.49
5.49
0
316
309.133
3.21
3.21
0
316
NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione
CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1
InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+
nan
nan
nan
Macrolides
Zearalenones
Polyketides
617.26
3.52
3.52
0
316
-179.08
-179
0.7936
0
310
835
316
-129.047
-129
0.9338
0
1111
835
316
-28.032
-28
0.8638
0
443
310
316
nf_output/networking/components/component_17.graphml 0000644 0000000 0000000 00000003404 14616265156 022055 0 ustar root root
256.263
9.25
9.25
0
19
284.295
10.24
10.24
0
19
-28.032
-28
0.8259
0
213
130
19
nf_output/networking/components/component_13.graphml 0000644 0000000 0000000 00000004326 14616265156 022055 0 ustar root root
238.107
3.11
3.11
0
225
236.092
5.12
5.12
0
225
247.06
3.14
3.14
0
225
-2.015
-2
0.6428
0
99
97
225
-10.968
-10
0.6892
0
109
97
225
nf_output/networking/components/component_125.graphml 0000644 0000000 0000000 00000006173 14616265156 022143 0 ustar root root
275.201
4.14
4.14
0
533
Massbank:FFF00246 Androsterone
OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Androstane steroids
Steroids
Androstane steroids|Cholane steroids
Terpenoids
335.221
5.19
5.19
0
533
-60.02
-60
0.8124
0
182
439
533
nf_output/networking/components/component_121.graphml 0000644 0000000 0000000 00000004332 14616265156 022132 0 ustar root root
315.123
3.8
3.8
0
85
317.139
3.75
3.75
0
85
271.096
3.06
3.06
0
85
-44.027
-44
0.7262
0
165
333
85
-46.043
-46
0.7286
0
165
346
85
nf_output/networking/components/component_30.graphml 0000644 0000000 0000000 00000010225 14616265156 022047 0 ustar root root
307.118
2.46
2.46
0
26
352.176
3.76
3.76
0
26
324.145
3.76
3.76
0
26
325.129
2.29
2.29
0
26
289.141
3.25
3.25
0
26
307.152
3.85
3.85
0
26
-18.011
-18
0.7579
0
297
387
26
-0.034
0
0.7219
0
297
302
26
-27.047
-27
0.7085
0
502
387
26
-45.024
-45
0.7887
0
502
302
26
-28.031
-28
0.8705
0
502
384
26
-17.977
-17
0.7858
0
302
387
26
-18.011
-18
0.6911
0
229
302
26
nf_output/networking/components/component_34.graphml 0000644 0000000 0000000 00000064270 14616265155 022063 0 ustar root root
468.39
8.45
8.45
0
2
Panaxatriol
CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1
"InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1"
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Dammarane and Protostane triterpenoids
Terpenoids
556.442
8.41
8.41
0
2
540.447
9.49
9.49
0
2
584.474
9.46
9.46
0
2
570.458
8.9
8.9
0
2
4-aminobutanoic acid_dodecanoic acid
CCCCCCCCCCCC(=O)NCCCC(=O)O
InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty amides
N-acyl amines
Fatty acids
614.485
8.88
8.88
0
2
L-lysine_(E) -dec-2-enoyl chloride
CCCCCCC/C=C/C(=O)NCCCC[C@H](N)C(=O)O
InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21)/b12-8+/t14-/m0/s1
nan
nan
nan
nan
nan
nan
483.409
8.99
8.99
0
2
600.469
8.37
8.37
0
2
438.379
9.01
9.01
0
2
Falintolol
CC(=NOCC(O)CNC(C)(C)C)C1CC1
"InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+"
nan
nan
nan
Monoterpenoids
Monocyclic monoterpenoids
Terpenoids
482.297
8.98
8.98
0
2
482.406
8.98
8.98
0
2
496.422
9.51
9.51
0
2
512.416
8.43
8.43
0
2
452.395
9.54
9.54
0
2
526.432
8.94
8.94
0
2
424.364
8.49
8.49
0
2
1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection)
CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O
InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30)
nan
nan
nan
Fatty amides
Primary amides
Fatty acids
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2
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2
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822
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2
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2
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337.168
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249.148
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275.091
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5.07
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235
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861.297
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4.65
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879.398
4.58
4.58
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843.196
4.37
4.37
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-18.101
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347.09
3.49
3.49
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425.215
8.81
8.81
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-78.125
-78
0.6943
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471
660
160
nf_output/networking/components/component_73.graphml 0000644 0000000 0000000 00000003404 14616265156 022057 0 ustar root root
303.087
3.43
3.43
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335.22
6.11
6.11
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-32.133
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0.7383
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438
280
289
nf_output/networking/components/component_83.graphml 0000644 0000000 0000000 00000015057 14616265156 022067 0 ustar root root
281.248
7.64
7.64
0
184
linoleic acid
CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O
"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-"
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
283.263
10.27
10.27
0
184
Monomyristin CollisionEnergy:205060
CCCCCCCCCCCCCC(=O)OCC(O)CO
"InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3"
Lipids and lipid-like molecules
Glycerolipids
Monoradylglycerols
Glycerolipids
Monoacylglycerols
Fatty acids
265.253
10.28
10.28
0
184
oleic acid CollisionEnergy:205060
CCCCCCCCC=CCCCCCCCC(=O)O
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-"
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
226.18
4.87
4.87
0
184
2-heptylhexanedioic acid CollisionEnergy:205060
CCCCCCCC(CCCC(=O)O)C(=O)O
"InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)"
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Dicarboxylic acids
Fatty acids
315.232
8.96
8.96
0
184
338.342
10.15
10.15
0
184
-15.995
-15
0.9368
0
157
205
184
-55.079
-55
0.8705
0
447
211
184
-57.083
-57
0.8886
0
211
74
184
-18.01
-18
0.8103
0
211
157
184
-23.11
-23
0.7822
0
337
447
184
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316.286
6.58
6.58
0
92
Dehydroabietamide
CC(C)c1ccc2c(c1)CCC1C(C)(C(=N)O)CCCC21C
InChI=1S/C20H29NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,21,22)
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Abietane diterpenoids
Terpenoids
302.306
6.32
6.32
0
92
Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine
CCCCCCCCCCCCCCN(CCO)CCO
1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty acyls|Fatty amides
Fatty alcohols|N-acyl ethanolamines (endocannabinoids)
Fatty acids
274.274
5.55
5.55
0
92
Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol
CCCCCCCCCCCCN(CCO)CCO
1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty acyls|Fatty amides
Fatty alcohols|N-acyl ethanolamines (endocannabinoids)
Fatty acids
316.321
6.33
6.33
0
92
Sodium Tetradecyl Sulfate
CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
Organic acids and derivatives
Organic sulfuric acids and derivatives
Sulfuric acid esters
nan
nan
nan
288.29
5.59
5.59
0
92
salicin
OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
-13.98
-13
0.8529
0
338
275
92
-0.035
0
0.9278
0
338
339
92
-42.012
-42
0.8054
0
338
177
92
-27.996
-27
0.9484
0
338
221
92
-28.032
-28
0.847
0
275
177
92
-14.016
-14
0.9023
0
275
221
92
-14.015
-14
0.9192
0
275
339
92
-14.016
-14
0.8498
0
221
177
92
-42.047
-42
0.8318
0
339
177
92
-28.031
-28
0.9577
0
221
339
92
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1323.57
4.6
4.6
0
123
895.367
4.6
4.6
0
123
-428.202
-428
0.7024
0
1152
732
123
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473.29
5.23
5.23
0
98
489.285
5.53
5.53
0
98
491.301
8.03
8.03
0
98
455.28
5.24
5.24
0
98
-15.995
-15
0.6855
0
797
838
98
-18.01
-18
0.7157
0
797
754
98
-18.011
-18
0.77
0
797
844
98
nf_output/networking/components/component_141.graphml 0000644 0000000 0000000 00000006325 14616265156 022140 0 ustar root root
251.164
2.75
2.75
0
109
NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol
C[C@H]1[C@H](O)CC\\C2=C\\[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C
InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12+,13+,14+,15-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Eremophilane sesquiterpenoids
Terpenoids
267.159
3.41
3.41
0
109
-15.995
-15
0.6189
0
121
161
109
nf_output/networking/components/component_145.graphml 0000644 0000000 0000000 00000007016 14616265156 022142 0 ustar root root
235.169
3.82
3.82
0
99
Curcumenol
CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Eremophilane sesquiterpenoids
Terpenoids
235.144
5.73
5.73
0
99
Curcumenol
CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Eremophilane sesquiterpenoids
Terpenoids
-0.025
0
0.842
0
94
96
99
nf_output/networking/components/component_173.graphml 0000644 0000000 0000000 00000003403 14616265156 022137 0 ustar root root
543.129
8.16
8.16
0
258
545.145
8.03
8.03
0
258
-2.016
-2
0.8405
0
958
952
258
nf_output/networking/components/component_49.graphml 0000644 0000000 0000000 00000007326 14616265156 022071 0 ustar root root
663.278
7.18
7.18
0
75
565.205
6.09
6.09
0
75
621.268
6.3
6.3
0
75
623.283
6.42
6.42
0
75
595.252
5.97
5.97
0
75
-98.073
-98
0.7693
0
1153
1016
75
-42.01
-42
0.7848
0
1153
1118
75
-39.995
-39
0.7432
0
1153
1121
75
-56.063
-56
0.8027
0
1016
1118
75
-2.015
-2
0.9103
0
1121
1118
75
-26.016
-26
0.7885
0
1085
1118
75
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393.191
5.89
5.89
0
356
411.202
5.9
5.9
0
356
-18.011
-18
0.7782
0
583
628
356
nf_output/networking/components/component_41.graphml 0000644 0000000 0000000 00000005000 14616265156 022044 0 ustar root root
560.395
9.93
9.93
0
466
562.411
10.38
10.38
0
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544.4
8.92
8.92
0
466
-15.995
-15
0.7132
0
1003
957
466
-2.016
-2
0.872
0
1003
1007
466
-18.011
-18
0.7626
0
957
1007
466
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267.123
3.58
3.58
0
35
230.248
5.98
5.98
0
35
258.279
6.77
6.77
0
35
-36.875
-36
0.6694
0
159
81
35
-28.031
-28
0.9144
0
81
133
35
nf_output/networking/components/component_154.graphml 0000644 0000000 0000000 00000006531 14616265156 022143 0 ustar root root
211.144
2.59
2.59
0
310
Massbank:PR300821 Cyclo(proline-leucine)
CC(C)CC1N=C(O)C2CCCN2C1=O
1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
Amino acids and Peptides
245.128
3.11
3.11
0
310
cyclo(L-Phe-D-Pro)
nan
nan
nan
nan
nan
nan
nan
nan
-33.984
-33
0.9013
0
105
51
310
nf_output/networking/components/component_150.graphml 0000644 0000000 0000000 00000003403 14616265156 022132 0 ustar root root
441.301
5.2
5.2
0
482
425.306
6.64
6.64
0
482
-15.995
-15
0.7796
0
666
709
482
nf_output/networking/components/component_66.graphml 0000644 0000000 0000000 00000004340 14616265156 022061 0 ustar root root
511.269
4.22
4.22
0
177
547.291
2.95
2.95
0
177
529.28
2.96
2.96
0
177
-36.022
-36
0.5827
0
880
962
177
-18.011
-18
0.6777
0
915
962
177
nf_output/networking/components/component_96.graphml 0000644 0000000 0000000 00000003374 14616265156 022072 0 ustar root root
235.144
3.35
3.35
0
207
235.096
2.84
2.84
0
207
-0.048
0
0.8169
0
93
90
207
nf_output/networking/components/component_158.graphml 0000644 0000000 0000000 00000003376 14616265156 022153 0 ustar root root
182.962
1.05
1.05
0
477
200.972
1.04
1.04
0
477
-18.01
-18
0.6623
0
21
36
477
nf_output/networking/components/component_92.graphml 0000644 0000000 0000000 00000010004 14616265156 022052 0 ustar root root
330.301
6.78
6.78
0
285
318.301
6.38
6.38
0
285
Spectral Match to Phytosphingosine from NIST14
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
Organic nitrogen compounds
Organonitrogen compounds
Amines
Sphingolipids
Sphingoid bases
Fatty acids
328.285
6.4
6.4
0
285
344.316
6.95
6.95
0
285
-2.016
-2
0.9249
0
402
408
285
-14.015
-14
0.7244
0
464
408
285
-26.015
-26
0.7832
0
353
464
285
nf_output/networking/components/component_62.graphml 0000644 0000000 0000000 00000004771 14616265156 022065 0 ustar root root
401.29
7.94
7.94
0
113
341.305
10.32
10.32
0
113
313.274
8.13
8.13
0
113
-59.985
-59
0.8547
0
454
607
113
-88.016
-88
0.803
0
329
607
113
-28.031
-28
0.9241
0
454
329
113
nf_output/networking/components/component_139.graphml 0000644 0000000 0000000 00000004337 14616265156 022150 0 ustar root root
269.136
2.95
2.95
0
139
323.147
3.04
3.04
0
139
317.209
7.71
7.71
0
139
-54.011
-54
0.6663
0
380
164
139
-5.938
-5
0.6442
0
380
347
139
nf_output/networking/components/component_131.graphml 0000644 0000000 0000000 00000007755 14616265156 022147 0 ustar root root
392.171
5.64
5.64
0
125
410.163
5.28
5.28
0
125
394.169
6.82
6.82
0
125
505.255
6.54
6.54
0
125
819.345
5.3
5.3
0
125
-1.998
-1
0.8126
0
589
580
125
-427.174
-427
0.7313
0
1221
580
125
-113.084
-113
0.7699
0
580
869
125
-15.994
-15
0.7816
0
622
589
125
-111.086
-111
0.7564
0
589
869
125
-425.176
-425
0.7377
0
589
1221
125
-314.09
-314
0.7196
0
1221
869
125
nf_output/networking/components/component_135.graphml 0000644 0000000 0000000 00000003413 14616265156 022136 0 ustar root root
777.335
5.2
5.2
0
277
890.417
5.63
5.63
0
277
-113.082
-113
0.8143
0
1198
1259
277
nf_output/networking/components/component_24.graphml 0000644 0000000 0000000 00000053011 14616265156 022052 0 ustar root root
293.102
3.96
3.96
0
30
306.279
6.34
6.34
0
30
312.29
6.04
6.04
0
30
352.176
2.7
2.7
0
30
310.238
3.81
3.81
0
30
308.222
3.78
3.78
0
30
336.254
4.9
4.9
0
30
279.251
5.52
5.52
0
30
326.306
9.02
9.02
0
30
Spectral Match to N-Oleoylethanolamine from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO
InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty amides
N-acyl ethanolamines (endocannabinoids)
Fatty acids
300.29
8.77
8.77
0
30
Spectral Match to Palmitoyl ethanolamide from NIST14
CCCCCCCCCCCCCCCC(=O)NCCO
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)
Organic acids and derivatives
Carboximidic acids and derivatives
Carboximidic acids
Fatty amides
N-acyl ethanolamines (endocannabinoids)
Fatty acids
280.264
5.45
5.45
0
30
252.232
5.09
5.09
0
30
298.274
5.63
5.63
0
30
284.258
5.31
5.31
0
30
324.29
8.34
8.34
0
30
Spectral Match to Linoleoyl ethanolamide from NIST14
CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO
InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty amides
N-acyl ethanolamines (endocannabinoids)
Fatty acids
294.243
3.82
3.82
0
30
250.216
4.85
4.85
0
30
281.138
5.54
5.54
0
30
276.232
5.24
5.24
0
30
326.269
4.08
4.08
0
30
278.248
5.19
5.19
0
30
310.274
5.68
5.68
0
30
296.259
3.94
3.94
0
30
-12.838
-12
0.8037
0
200
246
30
-14.854
-14
0.8546
0
246
193
30
-42.886
-42
0.8451
0
246
118
30
-1.141
-1
0.7749
0
246
252
30
-12.036
-12
0.7815
0
295
252
30
-10.02
-10
0.8429
0
295
259
30
-30.047
-30
0.8148
0
295
184
30
-54.047
-54
0.9764
0
295
126
30
-27.028
-27
0.7999
0
295
197
30
-14.016
-14
0.7805
0
324
264
30
-2.016
-2
0.8751
0
324
316
30
-28.032
-28
0.9381
0
324
212
30
-71.912
-71
0.7976
0
200
501
30
-29.974
-29
0.9048
0
200
314
30
-2.016
-2
0.7671
0
306
314
30
-31.99
-31
0.8547
0
314
193
30
-15.995
-15
0.7776
0
314
252
30
-13.979
-13
0.788
0
314
259
30
-29.1
-29
0.7662
0
314
203
30
-30.987
-30
0.7832
0
314
197
30
-7.932
-7
0.7846
0
306
269
30
-28.032
-28
0.8144
0
306
442
30
-31.99
-31
0.7963
0
306
184
30
-1.013
-1
0.8495
0
200
197
30
-1.003
-1
0.8028
0
197
193
30
-14.992
-14
0.8429
0
197
252
30
-26.016
-26
0.8168
0
394
269
30
-2.016
-2
0.8622
0
394
386
30
-24.0
-24
0.8072
0
269
386
30
-2.016
-2
0.9072
0
200
193
30
-13.979
-13
0.7983
0
200
252
30
-30.048
-30
0.8836
0
200
118
30
-15.995
-15
0.8565
0
200
259
30
-0.874
0
0.8323
0
200
203
30
-44.027
-44
0.828
0
259
126
30
-26.016
-26
0.9383
0
126
193
30
-2.015
-2
0.8897
0
259
264
30
-20.026
-20
0.79
0
193
264
30
-26.016
-26
0.8879
0
316
212
30
-18.011
-18
0.813
0
184
252
30
-15.995
-15
0.8738
0
252
193
30
-44.027
-44
0.8018
0
252
118
30
-46.043
-46
0.8156
0
259
118
30
-26.016
-26
0.7915
0
184
118
30
-28.032
-28
0.9349
0
193
118
30
-2.016
-2
0.8071
0
184
193
30
-15.995
-15
0.8074
0
393
316
30
-18.011
-18
0.8673
0
259
193
30
-14.015
-14
0.8006
0
259
316
30
nf_output/networking/components/component_20.graphml 0000644 0000000 0000000 00000005276 14616265156 022060 0 ustar root root
495.202
6.3
6.3
0
191
469.186
5.96
5.96
0
191
497.218
6.41
6.41
0
191
563.265
6.31
6.31
0
191
-68.063
-68
0.7258
0
1009
853
191
-26.016
-26
0.7304
0
853
782
191
-28.032
-28
0.6908
0
782
858
191
nf_output/networking/components/component_28.graphml 0000644 0000000 0000000 00000005274 14616265156 022066 0 ustar root root
1199.42
4.75
4.75
0
41
863.192
4.13
4.13
0
41
909.303
4.73
4.73
0
41
893.325
4.78
4.78
0
41
-290.114
-290
0.6884
0
1091
752
41
46.111
46
0.6057
0
1250
752
41
-15.978
-15
0.7683
0
752
727
41
nf_output/networking/components/component_116.graphml 0000644 0000000 0000000 00000004353 14616265156 022141 0 ustar root root
979.305
3.47
3.47
0
319
978.296
3.48
3.48
0
319
670.171
3.46
3.46
0
319
309.134
309
0.5307
0
1157
841
319
-308.125
-308
0.9267
0
1272
1157
319
nf_output/networking/components/component_112.graphml 0000644 0000000 0000000 00000003375 14616265156 022140 0 ustar root root
177.055
4.76
4.76
0
427
205.05
4.77
4.77
0
427
-27.995
-27
0.909
0
13
38
427
nf_output/networking/clustersummary_with_groups.tsv 0000644 0000000 0000000 00000174156 14616264121 022276 0 ustar root root cluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean
1 1 155.07 1 155.07 1429790.0 2.5601
2 1 165.055 0 165.055 11954500.0 3.4620666666666664
3 1 165.091 1 165.091 2473890.0 3.692266666666667
4 1 167.034 0 167.034 4584140.0 3.452
5 1 169.049 1 169.049 24961500.0 3.500916666666667
6 1 170.118 1 170.118 2139080.0 2.50255
7 1 173.498 0 173.498 10247000.0 5.625983333333334
8 1 173.498 0 173.498 2423700.0 10.465916666666669
9 1 173.498 0 173.498 4382830.0 6.225216666666666
10 1 173.498 0 173.498 5485620.0 7.0593
11 1 175.039 1 175.039 1484430.0 3.11785
12 1 177.052 0 177.052 2395600.0 2.638883333333333
13 1 177.055 1 177.055 79889000.0 4.7608500000000005
14 1 177.091 0 177.091 3028890.0 6.0684
15 1 179.07 0 179.07 4289610.0 1.9718666666666669
16 1 179.07 1 179.07 7954740.0 6.015333333333333
17 1 179.07 1 179.07 33878800.0 10.41965
18 1 180.066 0 180.066 10145400.0 1.9380666666666668
19 1 180.074 0 180.074 670601000.0 5.4358
20 1 181.086 1 181.086 2127420.0 1.9218166666666667
21 1 182.962 0 182.962 4314640.0 1.046835
22 1 185.081 1 185.081 1431190.0 1.4884716666666666
23 1 189.055 1 189.055 62755700.0 4.764966666666667
24 1 189.055 1 189.055 1449790.0 2.3557166666666665
25 1 191.07 1 191.07 3418470.0 3.697133333333333
26 1 191.07 1 191.07 1791220.0 3.3013
27 1 191.107 1 191.107 2741440.0 3.937083333333333
28 1 385.093 2 193.046 2911290.0 3.05095
29 1 193.05 0 193.05 2417590.0 2.776183333333333
30 1 193.05 1 193.05 150748000.0 4.7555
31 1 193.05 1 193.05 3520780.0 9.420516666666666
32 1 193.086 1 193.086 2028050.0 2.8552666666666666
33 1 194.081 0 194.081 11949300.0 5.856166666666667
34 1 195.029 0 195.029 7936170.0 3.450083333333333
35 1 195.065 1 195.065 12232300.0 2.794033333333333
36 1 200.972 1 200.972 5083500.0 1.042915
37 1 405.133 2 203.066 5548040.0 3.617083333333333
38 1 205.05 1 205.05 29149800.0 4.7744
39 1 205.05 1 205.05 1920790.0 3.1523666666666665
40 1 205.122 1 205.122 5241700.0 5.0635
41 1 206.081 1 206.081 1626770.0 5.8649
42 1 207.065 0 207.065 4493990.0 5.06895
43 1 207.174 1 207.174 1716930.0 5.72755
44 1 209.044 1 209.044 5485280.0 5.480566666666666
45 1 209.06 0 209.06 4262730.0 5.945366666666667
46 1 209.081 0 209.081 6399610.0 6.083783333333333
47 1 209.117 1 209.117 1758950.0 2.8693833333333334
48 1 211.06 1 211.06 1735070.0 6.335433333333333
49 1 211.06 1 211.06 9333480.0 3.4736333333333334
50 1 211.133 1 211.133 1895380.0 2.93665
51 1 211.144 1 211.144 1803340.0 2.5891666666666664
52 1 212.128 1 212.128 1564500.0 2.504833333333333
53 1 426.171 2 213.585 2697430.0 5.649983333333334
54 1 215.143 1 215.143 1599440.0 4.53335
55 1 217.05 1 217.05 1510300.0 2.3580166666666664
56 1 217.105 1 217.105 1215020.0 10.873666666666669
57 1 217.122 0 217.122 7585750.0 4.0102166666666665
58 1 217.159 1 217.159 1484620.0 2.2250666666666663
59 1 219.031 1 219.031 1685310.0 1.1291216666666666
60 1 219.065 1 219.065 2295920.0 3.0496
61 1 219.065 1 219.065 4079470.0 3.98995
62 1 219.174 1 219.174 1453360.0 7.462716666666666
63 1 220.097 0 220.097 3416170.0 5.568016666666667
64 1 220.097 0 220.097 3311340.0 5.680750000000001
65 1 221.044 1 221.044 40246900.0 4.770316666666667
66 1 221.078 1 221.078 24365900.0 1.98365
67 1 221.078 1 221.078 9586680.0 2.031016666666667
68 1 221.079 1 221.079 2196150.0 1.9357833333333332
69 1 444.181 2 222.59 5942760.0 5.648183333333334
70 1 223.06 1 223.06 3341090.0 6.17235
71 1 223.096 1 223.096 5976170.0 3.36365
72 1 224.128 1 224.128 4447110.0 4.26175
73 1 225.112 1 225.112 3080680.0 5.90845
74 1 226.18 1 226.18 3329780.0 4.867166666666666
75 1 227.091 0 227.091 5034250.0 3.168883333333333
76 1 227.107 1 227.107 36014700.0 4.773033333333333
77 1 227.128 0 227.128 2844800.0 3.1918
78 1 227.128 1 227.128 2460240.0 3.14355
79 1 228.196 1 228.196 1614950.0 5.3227
80 1 230.139 1 230.139 1583420.0 2.511
81 1 230.248 1 230.248 2080380.0 5.977833333333334
82 1 231.065 1 231.065 3550120.0 3.61845
83 1 231.138 0 231.138 5914320.0 5.445883333333333
84 1 231.138 0 231.138 27707700.0 4.636266666666667
85 1 233.081 0 233.081 2324350.0 2.7522
86 1 233.154 1 233.154 8671870.0 4.521366666666666
87 1 233.154 0 233.154 2122130.0 3.699433333333333
88 1 235.046 0 235.046 11531200.0 4.1241
89 1 235.06 0 235.06 5645060.0 2.351116666666667
90 1 235.096 0 235.096 5605890.0 2.841416666666667
91 1 235.133 0 235.133 13246200.0 4.020333333333333
92 1 235.144 1 235.144 1579480.0 1.0534016666666666
93 1 235.144 1 235.144 6882260.0 3.346483333333333
94 1 235.144 0 235.144 10512900.0 5.730983333333333
95 1 235.144 0 235.144 14042100.0 4.91015
96 1 235.169 1 235.169 13575200.0 3.818733333333333
97 1 236.092 0 236.092 6184990.0 5.1169
98 1 237.076 0 237.076 2301880.0 3.3114833333333333
99 1 238.107 1 238.107 2503830.0 3.1145666666666667
100 1 239.091 1 239.091 1579090.0 2.7320333333333333
101 1 243.069 1 243.069 3474890.0 4.358666666666666
102 1 243.211 1 243.211 1672170.0 7.523666666666667
103 1 245.084 0 245.084 14016600.0 4.005466666666667
104 1 245.117 1 245.117 7738110.0 3.4809666666666668
105 1 245.128 1 245.128 1694920.0 3.1107
106 1 246.149 0 246.149 41952900.0 9.295083333333334
107 1 246.222 1 246.222 2899680.0 7.253666666666667
108 1 246.553 0 246.553 42168900.0 4.1155333333333335
109 1 247.06 1 247.06 2726270.0 3.1391666666666667
110 1 247.133 1 247.133 4410450.0 3.910383333333333
111 1 493.259 2 247.129 2817020.0 10.486183333333337
112 1 247.167 1 247.167 2547640.0 10.098566666666668
113 1 249.112 1 249.112 3392050.0 5.070316666666667
114 1 249.148 1 249.148 15127700.0 4.224216666666667
115 1 249.148 0 249.148 2824280.0 3.39515
116 1 249.148 0 249.148 2569190.0 4.583
117 1 250.144 1 250.144 4339200.0 3.34785
118 1 250.216 1 250.216 8022070.0 4.84515
119 1 251.091 1 251.091 1943540.0 8.080333333333334
120 1 251.128 1 251.128 12882500.0 3.529033333333333
121 1 251.164 1 251.164 1882590.0 2.7549166666666665
122 1 251.164 1 251.164 6895860.0 3.3813
123 1 252.121 1 252.121 3001390.0 2.5562166666666664
124 1 252.121 1 252.121 2363480.0 2.5087
125 1 252.159 1 252.159 3085170.0 3.185783333333333
126 1 252.232 1 252.232 2728020.0 5.08905
127 1 253.071 1 253.071 7713500.0 3.909033333333333
128 1 253.071 1 253.071 1467410.0 2.8609666666666667
129 1 255.102 1 255.102 49297300.0 4.768016666666667
130 1 256.263 1 256.263 1386290.0 9.248733333333332
131 1 257.154 1 257.154 4428590.0 6.953183333333333
132 1 257.19 1 257.19 4266030.0 4.152333333333333
133 1 258.279 1 258.279 1318610.0 6.770366666666666
134 1 259.06 1 259.06 12565800.0 4.792866666666667
135 1 259.097 1 259.097 5508090.0 3.378
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959 1 545.275 1 545.275 1601390.0 5.706583333333333
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978 1 553.257 1 553.257 2554720.0 9.667433333333332
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980 1 553.278 1 553.278 1976940.0 6.8278
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987 1 555.225 1 555.225 4670020.0 7.177866666666668
988 1 555.259 1 555.259 25471800.0 4.2186
989 1 555.293 1 555.293 2577660.0 7.24815
990 1 555.293 1 555.293 53478500.0 5.36325
991 1 556.328 1 556.328 1712870.0 10.19345
992 1 556.364 1 556.364 1913700.0 7.69005
993 1 556.442 1 556.442 2400250.0 8.406116666666668
994 1 557.346 1 557.346 2752950.0 9.628833333333334
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998 1 559.254 1 559.254 3868960.0 4.875383333333334
999 1 559.361 1 559.361 2405660.0 10.1973
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1002 1 560.359 1 560.359 1506510.0 8.773833333333332
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1004 1 561.247 1 561.247 2054380.0 7.833266666666666
1005 1 562.292 1 562.292 2441060.0 7.603616666666666
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1007 1 562.411 0 562.411 2788700.0 10.382783333333332
1008 1 563.262 1 563.262 2875520.0 4.279083333333333
1009 1 563.265 1 563.265 2238010.0 6.3081
1010 1 563.322 1 563.322 6037960.0 3.752616666666667
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1016 1 565.205 1 565.205 3290320.0 6.086883333333334
1017 1 565.241 0 565.241 2151770.0 7.453383333333333
1018 1 565.242 1 565.242 2478830.0 7.466416666666666
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1020 1 565.301 1 565.301 69797800.0 2.9596333333333336
1021 1 566.348 1 566.348 4217720.0 7.866733333333333
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1024 1 567.236 1 567.236 2489290.0 8.447433333333333
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1034 1 568.364 1 568.364 1702430.0 8.301016666666666
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1036 1 569.273 1 569.273 6146460.0 6.922083333333333
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1038 1 569.381 1 569.381 1857350.0 10.959933333333334
1039 1 570.307 1 570.307 3028960.0 9.1201
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1042 1 571.288 1 571.288 2779930.0 6.25625
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1045 1 574.411 0 574.411 3912560.0 8.661816666666665
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1051 1 578.346 1 578.346 1906890.0 7.707666666666666
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1053 1 579.257 0 579.257 2188590.0 6.6777
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1060 1 582.558 1 582.558 1903130.0 9.041333333333334
1061 1 583.275 1 583.275 14380600.0 4.982583333333333
1062 1 583.327 1 583.327 2706580.0 5.960800000000001
1063 1 583.361 1 583.361 1966120.0 8.695933333333333
1064 1 583.411 1 583.411 6029810.0 5.58005
1065 1 584.323 1 584.323 2447920.0 7.8316
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1080 1 592.349 1 592.349 2302080.0 6.937616666666667
1081 1 592.421 1 592.421 1561770.0 10.820516666666666
1082 1 593.26 1 593.26 13830200.0 4.007499999999999
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1085 1 595.252 1 595.252 2512070.0 5.973866666666667
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1087 1 596.276 1 596.276 1668090.0 7.64555
1088 1 597.341 1 597.341 1647790.0 9.632016666666669
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1101 1 611.429 1 611.429 3126750.0 6.992066666666667
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1103 1 615.211 1 615.211 4200770.0 9.331
1104 1 615.227 1 615.227 3831630.0 5.913883333333334
1105 1 615.242 1 615.242 10002700.0 3.984483333333333
1106 1 615.46 1 615.46 2107170.0 7.514799999999999
1107 1 615.46 1 615.46 1598620.0 10.94345
1108 1 615.46 1 615.46 2193300.0 10.246866666666667
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1111 1 617.26 1 617.26 10002400.0 3.5236500000000004
1112 1 617.264 1 617.264 5669660.0 5.45725
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1121 1 623.283 1 623.283 2258090.0 6.4177
1122 1 623.304 1 623.304 149760000.0 2.99975
1123 1 623.305 1 623.305 2366630.0 2.9438
1124 1 626.242 1 626.242 1594930.0 7.543916666666666
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1126 1 631.179 1 631.179 6498290.0 3.3836
1127 1 631.205 1 631.205 1596930.0 8.40475
1128 1 632.253 1 632.253 3120530.0 5.918566666666666
1129 1 633.315 1 633.315 8201260.0 5.562266666666667
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1133 1 635.157 1 635.157 56169300.0 4.782383333333333
1134 1 635.211 1 635.211 10151400.0 3.7586
1135 1 635.238 1 635.238 24943000.0 3.871366666666667
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1139 1 637.307 1 637.307 1967540.0 9.7436
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1141 1 639.314 1 639.314 10053000.0 4.726699999999999
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1143 1 641.332 1 641.332 21760700.0 4.628716666666667
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1146 1 652.37 1 652.37 3466790.0 6.9349
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1167 1 689.496 1 689.496 2166310.0 10.334616666666667
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1175 1 709.381 1 709.381 3949360.0 5.10685
1176 1 713.275 1 713.275 1683210.0 6.735616666666667
1177 1 713.331 1 713.331 1724180.0 9.99035
1178 1 715.346 1 715.346 4469910.0 9.520066666666668
1179 1 717.362 1 717.362 2283420.0 8.866316666666668
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1182 1 726.53 1 726.53 3417300.0 12.18435
1183 1 726.531 1 726.531 3333680.0 12.061083333333332
1184 1 731.341 1 731.341 1998610.0 8.754966666666666
1185 1 735.277 1 735.277 6488040.0 4.399766666666666
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1188 1 738.422 1 738.422 4442260.0 9.53395
1189 1 738.508 1 738.508 2113930.0 10.133366666666666
1190 1 741.4 1 741.4 4976280.0 9.304
1191 1 742.539 1 742.539 1977560.0 10.127383333333334
1192 1 747.325 1 747.325 2578420.0 5.2279
1193 1 754.417 1 754.417 1635910.0 8.845400000000001
1194 1 754.49 1 754.49 2813240.0 9.51685
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1196 1 763.319 1 763.319 2215700.0 5.24705
1197 1 1531.72 2 766.362 8435130.0 7.128299999999999
1198 1 777.335 1 777.335 4071420.0 5.19595
1199 1 781.393 1 781.393 1865710.0 11.395616666666664
1200 1 783.408 1 783.408 2766840.0 11.1828
1201 1 783.408 1 783.408 2465200.0 10.957633333333332
1202 1 787.356 1 787.356 4437190.0 5.495916666666667
1203 1 789.371 1 789.371 1735210.0 5.751933333333333
1204 1 791.351 1 791.351 2358150.0 5.236800000000001
1205 1 794.448 1 794.448 3074480.0 10.521583333333332
1206 1 795.468 1 795.468 28250800.0 5.3697
1207 1 797.388 1 797.388 2240040.0 10.293783333333332
1208 1 797.389 0 797.389 2753770.0 10.48755
1209 1 799.403 1 799.403 5893120.0 10.393083333333331
1210 1 799.404 1 799.404 2505680.0 10.685133333333331
1211 1 803.35 1 803.35 2433030.0 5.278016666666667
1212 1 803.387 1 803.387 4528520.0 5.863533333333334
1213 1 804.469 1 804.469 2519500.0 11.3941
1214 1 806.484 1 806.484 2336090.0 10.974083333333336
1215 1 810.443 1 810.443 2177050.0 9.9313
1216 1 811.367 1 811.367 1904130.0 10.17645
1217 1 813.383 0 813.383 2871390.0 9.618566666666668
1218 1 815.398 1 815.398 2307950.0 9.091516666666667
1219 1 817.414 1 817.414 2630210.0 9.484483333333332
1220 1 818.362 1 818.362 3403310.0 5.075833333333334
1221 1 819.345 1 819.345 1876290.0 5.2991
1222 1 819.381 1 819.381 2660860.0 5.785633333333333
1223 1 820.463 1 820.463 2082330.0 10.335983333333331
1224 1 821.396 1 821.396 25718800.0 4.616083333333333
1225 1 821.467 1 821.467 6237340.0 10.689083333333334
1226 1 822.479 1 822.479 4498400.0 10.38775
1227 1 825.383 1 825.383 2872430.0 9.620366666666666
1228 1 827.542 1 827.542 3380590.0 6.195433333333333
1229 1 831.393 1 831.393 1780620.0 9.082533333333334
1230 1 833.409 1 833.409 2059010.0 8.7326
1231 1 836.458 1 836.458 2745760.0 10.216316666666668
1232 1 837.37 1 837.37 2502440.0 6.1466
1233 1 838.414 1 838.414 1749230.0 10.653416666666669
1234 1 838.474 1 838.474 1746060.0 9.092866666666668
1235 1 840.489 1 840.489 1826170.0 9.500816666666667
1236 1 841.378 1 841.378 1528870.0 8.977333333333332
1237 1 842.577 0 842.577 2608300.0 5.604150000000001
1238 1 843.196 1 843.196 4544350.0 4.3708
1239 1 844.377 1 844.377 4336000.0 5.494466666666667
1240 1 847.227 1 847.227 10322000.0 4.104183333333333
1241 1 853.365 1 853.365 3831540.0 5.570316666666667
1242 1 853.45 1 853.45 2889270.0 7.006516666666667
1243 1 853.561 1 853.561 10245100.0 7.068183333333334
1244 1 854.469 1 854.469 1824230.0 9.080783333333333
1245 1 857.417 1 857.417 7360330.0 4.607233333333334
1246 1 860.371 1 860.371 1756260.0 5.3183
1247 1 861.297 1 861.297 8172380.0 4.6539166666666665
1248 1 861.49 1 861.49 2216430.0 10.65175
1249 1 862.279 1 862.279 2216240.0 7.516166666666667
1250 1 863.192 1 863.192 5160570.0 4.12545
1251 1 864.453 1 864.453 2043450.0 9.210733333333334
1252 1 874.444 1 874.444 14567200.0 4.58605
1253 1 875.616 1 875.616 3100420.0 11.172516666666668
1254 1 876.382 1 876.382 2903820.0 5.871766666666667
1255 1 878.157 1 878.157 6435550.0 4.105533333333333
1256 1 879.398 1 879.398 11437300.0 4.576083333333333
1257 1 882.5 1 882.5 2149740.0 10.3985
1258 1 883.461 1 883.461 2029440.0 7.37705
1259 1 890.417 0 890.417 4423690.0 5.6315333333333335
1260 1 902.455 1 902.455 1955770.0 6.336783333333333
1261 1 911.418 1 911.418 2218000.0 7.170566666666667
1262 1 911.491 1 911.491 10967900.0 7.061400000000001
1263 1 915.451 1 915.451 3640330.0 6.445049999999999
1264 1 919.301 1 919.301 2125150.0 6.505166666666667
1265 1 924.265 1 924.265 109221000.0 4.763616666666667
1266 1 931.445 1 931.445 1807670.0 5.82125
1267 1 933.545 1 933.545 6833080.0 7.090783333333333
1268 1 938.477 1 938.477 6895010.0 5.640133333333334
1269 1 947.419 1 947.419 3066340.0 6.06705
1270 1 954.39 1 954.39 19520500.0 2.9753
1271 1 961.456 1 961.456 3705640.0 9.616266666666666
1272 1 978.296 1 978.296 13163600.0 3.4837
1273 1 993.569 1 993.569 2047850.0 9.458616666666668
1274 1 1031.75 1 1031.75 2096350.0 11.8477
1275 1 1040.57 1 1040.57 2026500.0 11.8314
1276 1 1042.59 1 1042.59 2893390.0 9.286216666666666
1277 1 1045.53 1 1045.53 2121430.0 11.811116666666669
1278 1 1045.6 0 1045.6 54212100.0 9.318666666666669
1279 1 1047.54 1 1047.54 7467910.0 9.272183333333334
1280 1 1051.58 1 1051.58 2265350.0 8.5148
1281 1 1063.52 1 1063.52 6260550.0 9.311866666666669
1282 1 1065.55 1 1065.55 1949850.0 8.527466666666667
1283 1 1068.6 1 1068.6 2138850.0 11.8337
1284 1 1070.62 1 1070.62 3511300.0 9.284866666666666
1285 1 1077.55 1 1077.55 6853490.0 9.379416666666666
1286 1 1079.53 1 1079.53 2489360.0 7.594766666666667
1287 1 1079.75 1 1079.75 1805240.0 11.5037
1288 1 1086.55 1 1086.55 5846210.0 9.313233333333333
1289 1 1105.51 1 1105.51 5489890.0 6.963399999999999
1290 1 1115.56 1 1115.56 4427800.0 6.943183333333334
1291 1 1309.77 1 1309.77 2123340.0 11.41475
1292 1 1377.83 1 1377.83 8647250.0 7.0704
1293 1 1575.81 1 1575.81 6483670.0 10.581116666666668
nf_output/networking/component_summary.tsv 0000644 0000000 0000000 00000002606 14616265155 020322 0 ustar root root component_id number_of_nodes number_of_edges
1 4 3
2 10 14
3 3 2
4 2 1
5 3 2
6 24 73
7 2 1
8 11 11
9 4 4
10 5 5
11 8 10
12 9 8
13 3 2
14 2 1
15 2 1
16 3 2
17 2 1
18 6 5
19 2 1
20 4 3
21 2 1
22 3 2
23 6 8
24 23 49
25 2 1
26 11 13
27 55 116
28 4 3
29 9 8
30 6 7
31 3 2
32 7 17
33 8 7
34 16 67
35 11 55
36 27 43
37 2 1
38 3 2
39 11 18
40 40 114
41 3 3
42 2 1
43 31 49
44 4 3
45 3 2
46 3 2
47 4 3
48 3 2
49 5 6
50 3 2
51 3 2
52 3 3
53 8 8
54 6 8
55 2 1
56 4 3
57 3 2
58 3 2
59 2 1
60 2 1
61 2 1
62 3 3
63 5 5
64 8 9
65 2 1
66 3 2
67 2 1
68 5 4
69 3 2
70 2 1
71 3 2
72 2 1
73 2 1
74 4 3
75 2 1
76 3 3
77 4 3
78 3 2
79 4 3
80 13 27
81 5 4
82 2 1
83 6 5
84 2 1
85 10 17
86 4 5
87 5 10
88 2 1
89 5 5
90 2 1
91 2 1
92 4 3
93 2 1
94 2 1
95 2 1
96 2 1
97 2 1
98 6 5
99 2 1
100 3 2
101 3 2
102 3 2
103 6 9
104 4 3
105 3 2
106 4 3
107 2 1
108 2 1
109 2 1
110 3 3
111 5 8
112 2 1
113 2 1
114 2 1
115 2 1
116 3 2
117 9 13
118 2 1
119 4 3
120 3 2
121 3 2
122 2 1
123 10 15
124 5 4
125 2 1
126 2 1
127 4 3
128 3 3
129 4 3
130 3 2
131 5 7
132 2 1
133 2 1
134 5 5
135 2 1
136 2 1
137 2 1
138 4 3
139 3 2
140 2 1
141 2 1
142 2 1
143 2 1
144 2 1
145 2 1
146 4 4
147 2 1
148 6 5
149 2 1
150 2 1
151 2 1
152 4 5
153 8 11
154 2 1
155 2 1
156 5 4
157 2 1
158 2 1
159 2 1
160 2 1
161 2 1
162 2 1
163 2 1
164 2 1
165 4 4
166 3 2
167 2 1
168 2 1
169 2 1
170 4 4
171 2 1
172 2 1
173 2 1
174 2 1
175 3 2
176 2 1
177 2 1
178 2 1
179 2 1
180 2 1
nf_output/networking/network.graphml 0000644 0000000 0000000 00001763006 14616265146 017063 0 ustar root root
911.491
7.06
7.06
0
360
1047.54
9.27
9.27
0
124
421.184
4.92
4.92
0
367
385.093
3.05
3.05
0
300
292.154
4.89
4.89
0
134
479.28
4.59
4.59
0
21
247.167
10.1
10.1
0
345
579.257
6.68
6.68
0
13
275.091
5.07
5.07
0
69
570.307
9.12
9.12
0
21
245.117
3.48
3.48
0
65
249.112
5.07
5.07
0
101
305.102
3.08
3.08
0
144
238.107
3.11
3.11
0
225
449.179
4.98
4.98
0
396
307.118
3.6
3.6
0
144
320.186
4.95
4.95
0
505
322.202
4.89
4.89
0
56
284.295
10.24
10.24
0
19
397.202
3.65
3.65
0
154
595.361
10.87
10.87
0
32
563.265
6.31
6.31
0
191
428.138
3.97
3.97
0
195
443.28
5.02
5.02
0
153
253.071
2.86
2.86
0
64
312.29
6.04
6.04
0
30
319.152
3.68
3.68
0
9
537.283
8.49
8.49
0
13
698.5
12.19
12.19
0
106
297.133
3.05
3.05
0
3
615.46
7.51
7.51
0
106
863.192
4.13
4.13
0
41
249.148
3.4
3.4
0
3
271.13
4.95
4.95
0
264
289.141
3.25
3.25
0
26
635.211
3.76
3.76
0
16
306.279
6.34
6.34
0
30
706.297
5.16
5.16
0
47
246.553
4.12
4.12
0
134
326.269
4.08
4.08
0
30
1079.75
11.5
11.5
0
124
252.121
2.56
2.56
0
60
273.185
4.42
4.42
0
65
468.39
8.45
8.45
0
2
Panaxatriol
CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1
"InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1"
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Dammarane and Protostane triterpenoids
Terpenoids
838.474
9.09
9.09
0
3
277.107
3.83
3.83
0
21
326.306
9.02
9.02
0
30
Spectral Match to N-Oleoylethanolamine from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO
InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty amides
N-acyl ethanolamines (endocannabinoids)
Fatty acids
630.328
9.22
9.22
0
4
803.387
5.86
5.86
0
18
375.142
3.76
3.76
0
171
654.234
2.99
2.99
0
155
833.409
8.73
8.73
0
23
391.285
11.1
11.1
0
264
Spectral Match to Dioctyl phthalate from NIST14
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
568.364
8.3
8.3
0
29
623.305
2.94
2.94
0
21
560.395
9.93
9.93
0
466
259.097
3.38
3.38
0
355
365.158
3.67
3.67
0
3
469.199
7.37
7.37
0
106
273.112
3.43
3.43
0
65
451.195
4.57
4.57
0
367
276.232
7.84
7.84
0
46
Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14
CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Fatty Acids and Conjugates|Octadecanoids
Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids
Fatty acids
582.307
8.58
8.58
0
280
267.123
3.58
3.58
0
35
445.224
6.55
6.55
0
158
237.076
3.31
3.31
0
18
519.272
10.41
10.41
0
3
634.15
4.84
4.84
0
7
411.217
4.59
4.59
0
21
827.443
3.03
3.03
0
54
663.278
7.18
7.18
0
75
328.212
3.66
3.66
0
173
181.086
1.92
1.92
0
27
731.341
8.75
8.75
0
23
429.122
3.26
3.26
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
590.442
10.9
10.9
0
29
522.358
10.09
10.09
0
56
411.111
3.99
3.99
0
195
565.241
7.45
7.45
0
6
459.311
8.94
8.94
0
68
540.447
9.49
9.49
0
2
446.239
4.58
4.58
0
3
453.191
5.0
5.0
0
176
376.212
7.29
7.29
0
18
393.207
5.4
5.4
0
89
320.15
6.48
6.48
0
164
476.301
7.31
7.31
0
3
277.107
5.05
5.05
0
101
791.351
5.24
5.24
0
358
843.196
4.37
4.37
0
257
293.212
4.15
4.15
0
46
14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0 , ?.0?,?]hexadecan-5-ol
CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3
InChI=1S/C19H32O2/c1-17-7-3-8-18(2,21)15(17)6-9-19-10-13(4-5-16(17)19)14(11-19)12-20/h13-16,20-21H,3-12H2,1-2H3
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Norkaurane diterpenoids
Terpenoids
235.06
2.35
2.35
0
64
327.084
3.4
3.4
0
276
289.107
3.57
3.57
0
144
1115.56
6.94
6.94
0
526
385.117
3.02
3.02
0
8
341.305
10.32
10.32
0
113
317.209
6.97
6.97
0
60
427.321
8.34
8.34
0
68
306.106
3.07
3.07
0
144
323.147
2.94
2.94
0
320
195.065
2.79
2.79
0
84
340.176
3.41
3.41
0
87
822.479
10.39
10.39
0
3
511.269
4.22
4.22
0
177
1105.51
6.96
6.96
0
526
235.144
1.05
1.05
0
64
576.332
9.64
9.64
0
106
467.189
3.23
3.23
0
492
902.455
6.34
6.34
0
18
569.345
10.81
10.81
0
32
430.154
4.0
4.0
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
924.265
4.76
4.76
0
7
879.398
4.58
4.58
0
257
247.06
3.14
3.14
0
225
947.419
6.07
6.07
0
159
1086.55
9.31
9.31
0
124
233.154
4.52
4.52
0
64
423.166
3.93
3.93
0
29
352.176
3.76
3.76
0
26
562.292
7.6
7.6
0
18
501.285
2.96
2.96
0
154
425.267
6.19
6.19
0
159
592.421
10.82
10.82
0
95
282.142
2.97
2.97
0
3
455.335
10.0
10.0
0
16
412.143
3.21
3.21
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
799.404
10.69
10.69
0
23
365.106
4.38
4.38
0
29
529.28
2.96
2.96
0
177
239.091
2.73
2.73
0
407
304.191
4.88
4.88
0
182
789.371
5.75
5.75
0
18
614.485
8.88
8.88
0
2
L-lysine_(E) -dec-2-enoyl chloride
CCCCCCC/C=C/C(=O)NCCCC[C@H](N)C(=O)O
InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21)/b12-8+/t14-/m0/s1
nan
nan
nan
nan
nan
nan
551.371
11.42
11.42
0
3
475.281
7.41
7.41
0
18
726.53
12.18
12.18
0
106
405.087
5.66
5.66
0
254
335.22
6.11
6.11
0
289
224.128
4.26
4.26
0
3
451.21
8.1
8.1
0
142
567.257
7.56
7.56
0
6
347.111
2.5
2.5
0
9
521.288
9.72
9.72
0
13
311.164
5.91
5.91
0
114
939.427
2.96
2.96
0
359
236.092
5.12
5.12
0
225
553.278
6.83
6.83
0
13
603.22
4.74
4.74
0
29
473.29
5.23
5.23
0
98
331.116
4.31
4.31
0
335
233.154
3.7
3.7
0
3
383.331
9.8
9.8
0
1
217.05
2.36
2.36
0
84
482.406
8.98
8.98
0
2
348.217
6.24
6.24
0
18
553.244
9.16
9.16
0
67
811.367
10.18
10.18
0
23
230.139
2.51
2.51
0
175
821.396
4.62
4.62
0
3
351.215
4.3
4.3
0
197
315.232
8.96
8.96
0
184
588.354
9.44
9.44
0
3
473.265
7.17
7.17
0
18
559.231
6.96
6.96
0
29
1199.42
4.75
4.75
0
41
564.351
5.31
5.31
0
54
297.243
6.49
6.49
0
344
Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14
CCCCCC1C(O1)C/C=C\\CCCCCCCC(=O)O
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Epoxy fatty acids
Fatty acids
429.3
10.14
10.14
0
14
331.188
4.54
4.54
0
46
281.267
5.68
5.68
0
3
455.207
6.78
6.78
0
208
308.121
3.62
3.62
0
144
316.286
6.58
6.58
0
92
Dehydroabietamide
CC(C)c1ccc2c(c1)CCC1C(C)(C(=N)O)CCCC21C
InChI=1S/C20H29NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,21,22)
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Abietane diterpenoids
Terpenoids
425.137
9.66
9.66
0
14
519.238
8.55
8.55
0
280
347.113
6.16
6.16
0
402
594.304
5.58
5.58
0
287
280.264
5.45
5.45
0
30
517.368
9.73
9.73
0
157
488.374
10.0
10.0
0
14
277.216
4.4
4.4
0
46
Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
367.191
3.63
3.63
0
48
318.301
6.38
6.38
0
285
Spectral Match to Phytosphingosine from NIST14
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
Organic nitrogen compounds
Organonitrogen compounds
Amines
Sphingolipids
Sphingoid bases
Fatty acids
515.32
7.95
7.95
0
304
619.273
3.87
3.87
0
219
277.107
8.4
8.4
0
288
385.274
6.55
6.55
0
46
235.144
3.35
3.35
0
207
491.301
5.15
5.15
0
235
359.147
5.48
5.48
0
60
439.137
4.31
4.31
0
22
177.091
6.07
6.07
0
39
283.049
1.97
1.97
0
10
308.222
3.78
3.78
0
30
205.05
3.15
3.15
0
129
342.168
5.88
5.88
0
264
860.371
5.32
5.32
0
57
505.28
2.98
2.98
0
63
525.235
3.23
3.23
0
67
569.273
6.92
6.92
0
120
231.138
5.45
5.45
0
65
276.16
5.18
5.18
0
77
433.238
3.65
3.65
0
128
1063.52
9.31
9.31
0
124
738.508
10.13
10.13
0
501
225.112
5.91
5.91
0
192
493.169
3.16
3.16
0
11
565.205
6.09
6.09
0
75
227.091
3.17
3.17
0
296
671.393
9.5
9.5
0
21
361.213
4.36
4.36
0
77
417.166
6.01
6.01
0
74
531.275
9.64
9.64
0
106
329.1
3.2
3.2
0
60
590.406
10.87
10.87
0
29
177.055
4.76
4.76
0
427
425.197
9.4
9.4
0
284
321.097
3.02
3.02
0
117
854.469
9.08
9.08
0
3
334.165
5.88
5.88
0
18
310.238
3.81
3.81
0
30
547.327
5.37
5.37
0
193
978.296
3.48
3.48
0
319
1042.59
9.29
9.29
0
21
616.349
10.2
10.2
0
4
511.27
3.62
3.62
0
3
577.278
10.0
10.0
0
3
552.317
6.44
6.44
0
4
453.176
3.7
3.7
0
29
414.265
7.72
7.72
0
88
694.469
9.49
9.49
0
21
307.118
3.02
3.02
0
236
574.447
11.51
11.51
0
280
252.121
2.51
2.51
0
276
448.141
5.12
5.12
0
164
579.22
4.94
4.94
0
119
313.238
4.41
4.41
0
46
5-(8,11,14-pentadecatrienyl)resorcinol
C=CC/C=C\\C/C=C\\CCCCCCCc1cc(O)cc(O)c1
InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7-
Benzenoids
Phenols
Benzenediols
Aromatic polyketides
Catechols with side chains
Polyketides
328.285
6.4
6.4
0
285
620.38
8.5
8.5
0
4
754.417
8.85
8.85
0
3
293.102
3.96
3.96
0
30
1239.58
2.98
2.98
0
359
537.249
6.98
6.98
0
302
271.096
3.06
3.06
0
85
402.301
8.45
8.45
0
88
623.304
3.0
3.0
0
320
227.128
3.19
3.19
0
296
445.147
3.93
3.93
0
29
364.176
5.79
5.79
0
358
449.088
3.09
3.09
0
29
289.107
3.61
3.61
0
144
512.416
8.43
8.43
0
2
938.477
5.64
5.64
0
287
586.411
10.67
10.67
0
21
690.303
5.29
5.29
0
47
249.148
4.22
4.22
0
69
302.306
6.32
6.32
0
92
Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine
CCCCCCCCCCCCCCN(CCO)CCO
1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty acyls|Fatty amides
Fatty alcohols|N-acyl ethanolamines (endocannabinoids)
Fatty acids
486.359
9.76
9.76
0
68
574.338
7.54
7.54
0
21
540.224
8.0
8.0
0
3
322.165
4.05
4.05
0
87
313.144
5.39
5.39
0
116
522.306
6.15
6.15
0
385
820.463
10.34
10.34
0
21
551.262
7.51
7.51
0
120
467.204
7.03
7.03
0
273
275.201
4.14
4.14
0
533
Massbank:FFF00246 Androsterone
OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Androstane steroids
Steroids
Androstane steroids|Cholane steroids
Terpenoids
623.283
6.42
6.42
0
75
405.191
3.68
3.68
0
317
Spectral Match to N-Oleoyl-N-methyltaurine from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)N(C)CCS(=O)(=O)O
InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10-
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
N-acyl amines
Fatty acids
571.288
6.2
6.2
0
13
339.121
3.0
3.0
0
129
483.409
8.99
8.99
0
2
263.128
3.64
3.64
0
288
454.154
4.06
4.06
0
29
296.259
3.94
3.94
0
30
609.453
10.11
10.11
0
148
303.087
3.43
3.43
0
289
841.378
8.98
8.98
0
23
323.149
4.44
4.44
0
29
385.163
5.04
5.04
0
197
295.118
5.06
5.06
0
101
279.232
6.47
6.47
0
46
gamma-linolenic acid
CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O
"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-"
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
1051.58
8.51
8.51
0
124
288.29
5.59
5.59
0
92
salicin
OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
409.274
7.05
7.05
0
153
437.093
9.63
9.63
0
60
853.365
5.57
5.57
0
159
195.029
3.45
3.45
0
178
465.298
10.01
10.01
0
22
256.263
9.25
9.25
0
19
337.165
5.49
5.49
0
316
810.443
9.93
9.93
0
3
332.316
6.74
6.74
0
110
410.163
5.28
5.28
0
125
179.07
10.42
10.42
0
281
205.122
5.06
5.06
0
84
267.159
2.86
2.86
0
3
857.417
4.61
4.61
0
3
328.108
3.45
3.45
0
213
626.242
7.54
7.54
0
18
307.118
2.46
2.46
0
26
432.1
4.02
4.02
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
274.144
5.87
5.87
0
233
831.393
9.08
9.08
0
23
469.22
6.25
6.25
0
13
472.205
6.87
6.87
0
18
777.335
5.2
5.2
0
277
451.083
4.12
4.12
0
90
670.171
3.46
3.46
0
319
524.373
10.32
10.32
0
255
394.169
6.82
6.82
0
125
590.333
7.56
7.56
0
21
403.285
6.18
6.18
0
46
NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one
C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C
InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Diterpenoids
Cembrane diterpenoids|Dolabellane diterpenoids
Terpenoids
291.123
4.08
4.08
0
134
513.283
5.14
5.14
0
157
471.202
6.68
6.68
0
176
307.152
3.85
3.85
0
26
797.388
10.29
10.29
0
23
483.2
5.73
5.73
0
273
555.225
7.18
7.18
0
302
363.142
4.57
4.57
0
3
634.359
7.54
7.54
0
4
447.25
6.89
6.89
0
18
395.331
9.34
9.34
0
68
Ergosterol
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Ergostane steroids
Steroids
Ergostane steroids
Terpenoids
352.176
2.7
2.7
0
30
432.602
4.13
4.13
0
29
311.222
4.15
4.15
0
46
(E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
CC(=O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)C2[C@@H](O)[C@H](O)[C@@]1(C)O
InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14?,15+,17-,18+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Diterpenoids
Labdane diterpenoids
Terpenoids
735.277
4.4
4.4
0
67
379.337
8.8
8.8
0
68
Massbank:FFF00174 Ergosterol
C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Ergostane steroids
Steroids
Ergostane steroids
Terpenoids
395.222
9.44
9.44
0
3
1070.62
9.28
9.28
0
21
860.501
3.04
3.04
0
54
497.254
3.88
3.88
0
154
543.26
3.86
3.86
0
1
350.16
5.45
5.45
0
18
230.248
5.98
5.98
0
35
384.179
6.21
6.21
0
132
279.251
5.52
5.52
0
30
323.147
3.04
3.04
0
139
298.014
1.99
1.99
0
140
542.385
10.29
10.29
0
255
909.303
4.73
4.73
0
41
251.164
2.75
2.75
0
109
NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol
C[C@H]1[C@H](O)CC\\C2=C\\[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C
InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12+,13+,14+,15-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Eremophilane sesquiterpenoids
Terpenoids
332.186
6.79
6.79
0
110
334.165
6.17
6.17
0
18
288.095
3.07
3.07
0
144
322.165
5.2
5.2
0
164
211.06
6.34
6.34
0
300
582.558
9.04
9.04
0
175
747.325
5.23
5.23
0
47
890.417
5.63
5.63
0
277
400.143
4.38
4.38
0
29
1079.53
7.59
7.59
0
124
567.236
8.35
8.35
0
163
538.253
8.55
8.55
0
13
763.319
5.25
5.25
0
57
615.211
9.33
9.33
0
31
335.22
5.1
5.1
0
320
564.39
10.81
10.81
0
29
699.398
10.2
10.2
0
119
313.105
4.75
4.75
0
60
539.265
6.69
6.69
0
176
544.4
8.92
8.92
0
466
426.192
6.11
6.11
0
36
446.193
2.51
2.51
0
67
335.221
5.19
5.19
0
533
235.144
5.73
5.73
0
99
Curcumenol
CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Eremophilane sesquiterpenoids
Terpenoids
652.37
6.93
6.93
0
4
559.254
4.88
4.88
0
150
599.322
4.71
4.71
0
29
443.316
6.54
6.54
0
14
304.285
6.03
6.03
0
110
554.297
5.34
5.34
0
385
371.295
6.65
6.65
0
46
Massbank:FFF00002 Cholesterol
CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Cholestane steroids
Steroids
Cholestane steroids
Terpenoids
165.091
3.69
3.69
0
84
553.473
8.42
8.42
0
269
641.332
4.63
4.63
0
128
310.274
5.68
5.68
0
30
537.249
6.81
6.81
0
156
1323.57
4.6
4.6
0
123
247.133
3.91
3.91
0
345
300.29
8.77
8.77
0
30
Spectral Match to Palmitoyl ethanolamide from NIST14
CCCCCCCCCCCCCCCC(=O)NCCO
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)
Organic acids and derivatives
Carboximidic acids and derivatives
Carboximidic acids
Fatty amides
N-acyl ethanolamines (endocannabinoids)
Fatty acids
280.003
1.96
1.96
0
140
537.251
5.99
5.99
0
13
425.306
6.64
6.64
0
482
844.377
5.49
5.49
0
18
313.274
8.13
8.13
0
113
287.092
3.08
3.08
0
236
309.206
4.4
4.4
0
411
483.165
4.24
4.24
0
333
301.144
1.95
1.95
0
181
545.275
5.71
5.71
0
158
235.133
4.02
4.02
0
64
331.116
3.44
3.44
0
333
515.265
3.86
3.86
0
1
840.489
9.5
9.5
0
3
339.159
5.93
5.93
0
264
459.213
6.3
6.3
0
74
385.274
5.35
5.35
0
46
495.202
6.3
6.3
0
191
377.23
6.33
6.33
0
142
257.154
6.95
6.95
0
156
245.128
3.11
3.11
0
310
cyclo(L-Phe-D-Pro)
nan
nan
nan
nan
nan
nan
nan
nan
311.113
3.95
3.95
0
101
737.292
4.29
4.29
0
67
761.34
5.52
5.52
0
159
526.432
8.94
8.94
0
2
307.118
4.67
4.67
0
411
348.181
5.97
5.97
0
443
179.07
6.02
6.02
0
27
493.184
5.77
5.77
0
171
432.146
4.41
4.41
0
38
205.05
4.77
4.77
0
427
593.346
10.37
10.37
0
29
583.411
5.58
5.58
0
269
265.143
4.51
4.51
0
3
308.222
7.27
7.27
0
505
419.168
1.96
1.96
0
10
303.157
4.49
4.49
0
402
592.349
6.94
6.94
0
21
861.297
4.65
4.65
0
257
615.242
3.98
3.98
0
324
325.201
4.2
4.2
0
46
281.138
3.86
3.86
0
3
180.074
5.44
5.44
0
281
276.232
5.24
5.24
0
30
182.962
1.05
1.05
0
477
451.248
3.63
3.63
0
48
401.29
7.94
7.94
0
113
556.442
8.41
8.41
0
2
595.252
5.97
5.97
0
75
467.189
3.32
3.32
0
367
252.232
5.09
5.09
0
30
664.225
6.38
6.38
0
29
497.288
6.91
6.91
0
22
404.317
9.07
9.07
0
88
336.254
4.9
4.9
0
30
312.144
5.08
5.08
0
101
436.246
7.74
7.74
0
29
325.217
6.96
6.96
0
156
577.241
7.58
7.58
0
21
293.172
2.19
2.19
0
46
425.306
8.05
8.05
0
14
472.281
6.8
6.8
0
18
367.264
6.18
6.18
0
46
299.126
4.52
4.52
0
46
394.186
2.83
2.83
0
318
554.385
8.22
8.22
0
354
235.046
4.12
4.12
0
64
294.243
3.82
3.82
0
30
335.149
3.75
3.75
0
117
535.291
2.97
2.97
0
63
292.191
4.25
4.25
0
3
331.116
3.14
3.14
0
114
291.123
4.54
4.54
0
150
635.157
4.78
4.78
0
7
281.102
2.82
2.82
0
496
341.321
11.18
11.18
0
46
347.09
3.49
3.49
0
160
493.259
9.3
9.3
0
21
736.407
9.99
9.99
0
21
547.291
2.95
2.95
0
177
562.411
10.38
10.38
0
466
299.183
5.94
5.94
0
264
452.395
9.54
9.54
0
2
963.333
3.46
3.46
0
213
349.253
6.22
6.22
0
46
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(O)C1=CCOC1=O
InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15?,16+,17-,19+,20+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Diterpenoids
Labdane diterpenoids
Terpenoids
331.152
6.34
6.34
0
3
417.155
4.29
4.29
0
150
504.369
8.95
8.95
0
68
622.263
5.21
5.21
0
119
217.159
2.23
2.23
0
141
609.319
10.39
10.39
0
148
688.287
5.17
5.17
0
47
893.325
4.78
4.78
0
41
475.306
6.93
6.93
0
235
533.252
9.92
9.92
0
120
600.469
8.37
8.37
0
2
322.275
9.65
9.65
0
344
(1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO
InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14?,16-,17+,19+,20-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Labdane diterpenoids|Norlabdane diterpenoids
Terpenoids
477.26
6.53
6.53
0
358
343.058
3.38
3.38
0
3
489.297
7.75
7.75
0
18
527.264
3.87
3.87
0
3
453.225
7.29
7.29
0
13
191.107
3.94
3.94
0
39
Sinapyl alcohol CollisionEnergy:102040
COc1cc(C=CCO)cc(OC)c1O
"InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+"
Benzenoids
Phenols
Methoxyphenols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
637.209
5.92
5.92
0
38
556.328
10.19
10.19
0
3
467.277
7.05
7.05
0
273
874.444
4.59
4.59
0
3
322.129
3.42
3.42
0
355
602.37
10.43
10.43
0
4
523.27
9.18
9.18
0
208
569.381
10.96
10.96
0
44
425.215
8.81
8.81
0
160
933.545
7.09
7.09
0
360
207.174
5.73
5.73
0
27
200.972
1.04
1.04
0
477
804.469
11.39
11.39
0
21
682.364
9.75
9.75
0
81
337.168
9.61
9.61
0
174
393.203
2.62
2.62
0
318
427.321
11.16
11.16
0
14
426.159
5.05
5.05
0
164
583.275
4.98
4.98
0
385
566.348
7.87
7.87
0
29
469.186
5.96
5.96
0
191
911.418
7.17
7.17
0
360
450.098
1.98
1.98
0
155
489.285
5.53
5.53
0
98
487.269
2.97
2.97
0
63
819.381
5.79
5.79
0
57
1065.55
8.53
8.53
0
124
1077.55
9.38
9.38
0
124
979.305
3.47
3.47
0
319
299.128
5.39
5.39
0
116
Pipofezine
CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1
"InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3"
Organic nitrogen compounds
Organonitrogen compounds
Amines
nan
nan
Alkaloids
330.207
7.4
7.4
0
156
350.16
3.13
3.13
0
320
294.243
7.82
7.82
0
40
211.06
3.47
3.47
0
18
639.314
4.73
4.73
0
11
478.293
7.17
7.17
0
475
320.15
5.82
5.82
0
18
292.227
7.24
7.24
0
56
185.081
1.49
1.49
0
296
317.209
7.03
7.03
0
22
461.181
4.09
4.09
0
150
383.222
5.38
5.38
0
181
347.147
4.82
4.82
0
233
517.28
2.97
2.97
0
63
633.315
5.56
5.56
0
287
713.275
6.74
6.74
0
187
584.323
7.83
7.83
0
176
813.383
9.62
9.62
0
23
307.191
4.19
4.19
0
46
401.196
6.18
6.18
0
385
315.123
3.8
3.8
0
85
795.468
5.37
5.37
0
128
309.17
5.09
5.09
0
192
441.301
5.2
5.2
0
482
641.242
4.65
4.65
0
128
375.214
5.97
5.97
0
231
473.29
9.23
9.23
0
14
481.293
8.93
8.93
0
22
417.189
6.08
6.08
0
74
656.253
7.0
7.0
0
187
555.293
5.36
5.36
0
287
291.196
4.42
4.42
0
29
curvularin
CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3
nan
nan
nan
Macrolides
Zearalenones
Polyketides
654.333
9.74
9.74
0
81
380.207
4.83
4.83
0
90
289.141
5.35
5.35
0
233
533.382
11.03
11.03
0
106
274.217
7.26
7.26
0
182
585.377
9.13
9.13
0
3
435.109
4.0
4.0
0
38
423.202
3.7
3.7
0
317
380.21
10.24
10.24
0
174
457.172
3.18
3.18
0
67
437.194
6.48
6.48
0
106
819.345
5.3
5.3
0
125
253.071
3.91
3.91
0
84
417.166
3.1
3.1
0
67
523.281
7.8
7.8
0
18
563.322
3.75
3.75
0
46
243.211
7.52
7.52
0
346
278.248
5.19
5.19
0
30
799.403
10.39
10.39
0
23
267.159
3.54
3.54
0
523
493.259
3.91
3.91
0
396
417.202
5.71
5.71
0
18
567.236
7.6
7.6
0
6
565.301
2.96
2.96
0
173
344.316
6.95
6.95
0
285
211.144
2.59
2.59
0
310
Massbank:PR300821 Cyclo(proline-leucine)
CC(C)CC1N=C(O)C2CCCN2C1=O
1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
Amino acids and Peptides
558.343
9.28
9.28
0
21
554.348
8.0
8.0
0
88
461.269
5.4
5.4
0
89
310.202
4.26
4.26
0
3
512.338
7.73
7.73
0
88
568.328
9.18
9.18
0
208
278.11
5.06
5.06
0
101
637.307
9.74
9.74
0
81
AC1L1X1Z CollisionEnergy:102040
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O
"InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1"
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Polyols
Amino cyclitols
Carbohydrates
545.145
8.03
8.03
0
258
309.133
3.21
3.21
0
316
NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione
CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1
InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+
nan
nan
nan
Macrolides
Zearalenones
Polyketides
338.342
10.15
10.15
0
184
618.364
9.26
9.26
0
4
284.258
5.31
5.31
0
30
319.116
3.82
3.82
0
233
455.28
5.24
5.24
0
98
621.268
6.3
6.3
0
75
323.149
4.58
4.58
0
3
567.281
5.87
5.87
0
385
445.184
3.68
3.68
0
106
306.207
5.14
5.14
0
40
551.241
9.46
9.46
0
107
335.22
5.04
5.04
0
335
357.316
9.07
9.07
0
46
249.148
4.58
4.58
0
3
611.333
5.64
5.64
0
287
535.267
8.71
8.71
0
120
519.259
6.21
6.21
0
385
1071.46
7.12
7.12
0
78
511.194
4.8
4.8
0
13
325.129
4.65
4.65
0
3
713.331
9.99
9.99
0
23
1087.44
7.11
7.11
0
78
581.238
4.75
4.75
0
29
451.283
9.7
9.7
0
181
363.178
6.61
6.61
0
44
993.569
9.46
9.46
0
124
342.301
7.55
7.55
0
60
335.152
7.55
7.55
0
174
513.394
11.87
11.87
0
148
392.171
5.64
5.64
0
125
510.364
8.09
8.09
0
221
513.285
6.53
6.53
0
158
315.193
6.47
6.47
0
181
644.344
7.84
7.84
0
4
543.129
8.16
8.16
0
258
331.189
5.27
5.27
0
60
537.213
7.17
7.17
0
302
492.296
6.44
6.44
0
3
837.37
6.15
6.15
0
159
726.531
12.06
12.06
0
163
427.106
3.04
3.04
0
29
277.071
2.85
2.85
0
144
273.146
3.29
3.29
0
264
373.126
4.81
4.81
0
29
460.27
6.5
6.5
0
106
583.361
8.7
8.7
0
3
250.216
4.85
4.85
0
30
429.337
9.78
9.78
0
68
315.159
1.95
1.95
0
181
329.175
5.89
5.89
0
231
437.194
6.54
6.54
0
335
330.301
6.78
6.78
0
285
1377.83
7.07
7.07
0
360
393.191
5.89
5.89
0
356
295.227
5.05
5.05
0
101
491.301
8.03
8.03
0
98
337.274
7.75
7.75
0
46
441.262
4.18
4.18
0
264
267.086
5.67
5.67
0
3
401.269
3.75
3.75
0
46
235.096
2.84
2.84
0
207
291.123
3.22
3.22
0
29
NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione
CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1
InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+
nan
nan
nan
Macrolides
Zearalenones
Polyketides
313.105
4.27
4.27
0
46
878.157
4.11
4.11
0
7
333.204
4.68
4.68
0
46
317.139
3.75
3.75
0
85
165.055
3.46
3.46
0
84
2-METHOXYCINNAMALDEHYDE
COC1=C(C=CC=C1)/C=C/C=O
"InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+"
nan
nan
nan
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
474.359
9.7
9.7
0
14
584.474
9.46
9.46
0
2
344.184
4.9
4.9
0
264
566.563
9.47
9.47
0
175
283.154
2.93
2.93
0
3
507.213
7.33
7.33
0
74
438.379
9.01
9.01
0
2
Falintolol
CC(=NOCC(O)CNC(C)(C)C)C1CC1
"InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+"
nan
nan
nan
Monoterpenoids
Monocyclic monoterpenoids
Terpenoids
395.364
6.65
6.65
0
10
Trp-C11:0
CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27)
nan
nan
nan
Small peptides
Dipeptides
Amino acids and Peptides|Fatty acids
481.259
3.65
3.65
0
154
369.206
5.39
5.39
0
181
876.382
5.87
5.87
0
47
273.146
3.69
3.69
0
65
519.238
6.97
6.97
0
156
618.437
10.88
10.88
0
95
476.135
4.07
4.07
0
38
536.323
7.33
7.33
0
4
305.102
3.37
3.37
0
81
283.263
10.27
10.27
0
184
Monomyristin CollisionEnergy:205060
CCCCCCCCCCCCCC(=O)OCC(O)CO
"InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3"
Lipids and lipid-like molecules
Glycerolipids
Monoradylglycerols
Glycerolipids
Monoacylglycerols
Fatty acids
269.136
2.95
2.95
0
139
836.458
10.22
10.22
0
21
677.416
9.66
9.66
0
119
465.264
2.96
2.96
0
154
413.127
4.04
4.04
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
346.223
3.02
3.02
0
173
818.362
5.08
5.08
0
47
383.259
3.76
3.76
0
46
544.364
9.72
9.72
0
3
895.367
4.6
4.6
0
123
454.294
7.47
7.47
0
475
Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
251.128
3.53
3.53
0
523
327.217
4.42
4.42
0
46
316.321
6.33
6.33
0
92
Sodium Tetradecyl Sulfate
CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
Organic acids and derivatives
Organic sulfuric acids and derivatives
Sulfuric acid esters
nan
nan
nan
325.129
2.29
2.29
0
26
411.202
5.9
5.9
0
356
864.453
9.21
9.21
0
67
387.156
3.59
3.59
0
67
343.154
1.96
1.96
0
181
336.181
4.33
4.33
0
3
263.091
2.82
2.82
0
496
567.257
6.1
6.1
0
273
585.268
5.33
5.33
0
273
347.11
2.45
2.45
0
555
343.139
4.62
4.62
0
3
754.49
9.52
9.52
0
4
409.311
9.03
9.03
0
68
521.254
7.11
7.11
0
176
281.138
2.95
2.95
0
3
480.202
6.27
6.27
0
208
583.327
5.96
5.96
0
29
447.177
3.01
3.01
0
67
709.381
5.11
5.11
0
193
639.269
2.98
2.98
0
359
496.422
9.51
9.51
0
2
632.253
5.92
5.92
0
29
312.254
7.0
7.0
0
46
631.205
8.4
8.4
0
31
415.212
3.88
3.88
0
1
314.209
7.28
7.28
0
142
596.276
7.65
7.65
0
18
445.332
11.86
11.86
0
148
931.445
5.82
5.82
0
18
263.091
4.56
4.56
0
3
167.034
3.45
3.45
0
178
193.05
9.42
9.42
0
84
305.136
3.61
3.61
0
233
357.17
5.9
5.9
0
231
287.092
3.06
3.06
0
144
258.279
6.77
6.77
0
35
369.179
5.52
5.52
0
132
223.096
3.36
3.36
0
407
505.255
6.54
6.54
0
125
1309.77
11.41
11.41
0
124
277.217
5.03
5.03
0
101
495.275
6.99
6.99
0
3
509.254
8.38
8.38
0
21
324.29
8.34
8.34
0
30
Spectral Match to Linoleoyl ethanolamide from NIST14
CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO
InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty amides
N-acyl ethanolamines (endocannabinoids)
Fatty acids
622.338
7.38
7.38
0
333
293.102
4.06
4.06
0
69
470.29
8.42
8.42
0
88
274.274
5.55
5.55
0
92
Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol
CCCCCCCCCCCCN(CCO)CCO
1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty acyls|Fatty amides
Fatty alcohols|N-acyl ethanolamines (endocannabinoids)
Fatty acids
265.253
10.28
10.28
0
184
oleic acid CollisionEnergy:205060
CCCCCCCCC=CCCCCCCCC(=O)O
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-"
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
375.181
5.88
5.88
0
231
246.149
9.3
9.3
0
141
539.32
7.73
7.73
0
304
954.39
2.98
2.98
0
155
431.182
6.26
6.26
0
74
416.28
8.26
8.26
0
88
511.379
11.5
11.5
0
280
319.116
4.06
4.06
0
142
324.145
3.76
3.76
0
26
647.199
6.39
6.39
0
29
794.448
10.52
10.52
0
3
470.148
3.29
3.29
0
29
410.164
4.42
4.42
0
29
741.4
9.3
9.3
0
21
487.269
5.99
5.99
0
385
441.3
9.14
9.14
0
14
383.116
3.15
3.15
0
29
411.202
4.63
4.63
0
3
351.215
4.18
4.18
0
535
345.095
3.03
3.03
0
555
281.248
7.64
7.64
0
184
linoleic acid
CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O
"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-"
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
262.144
8.38
8.38
0
254
617.26
3.52
3.52
0
316
193.05
4.76
4.76
0
178
424.364
8.49
8.49
0
2
1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection)
CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O
InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30)
nan
nan
nan
Fatty amides
Primary amides
Fatty acids
410.197
7.2
7.2
0
36
451.104
3.33
3.33
0
29
261.221
6.5
6.5
0
346
482.297
8.98
8.98
0
2
212.128
2.5
2.5
0
175
563.262
4.28
4.28
0
38
815.398
9.09
9.09
0
23
285.11
6.81
6.81
0
535
497.218
3.83
3.83
0
563
433.234
6.53
6.53
0
18
1349.56
7.11
7.11
0
78
553.265
4.87
4.87
0
385
499.27
4.21
4.21
0
63
295.227
4.49
4.49
0
46
Luvangetin
COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2
InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Pyranocoumarins
Coumarins
Pyranocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
427.285
7.03
7.03
0
153
539.32
7.78
7.78
0
107
347.197
5.53
5.53
0
443
403.15
3.17
3.17
0
67
399.217
6.62
6.62
0
154
560.359
8.49
8.49
0
3
292.227
5.34
5.34
0
46
334.274
5.84
5.84
0
354
485.215
4.83
4.83
0
13
536.286
6.16
6.16
0
385
353.157
3.06
3.06
0
264
497.218
6.41
6.41
0
191
488.213
3.18
3.18
0
316
315.121
4.97
4.97
0
181
615.227
5.91
5.91
0
29
553.244
5.33
5.33
0
156
389.171
2.99
2.99
0
67
246.222
7.25
7.25
0
182
636.322
5.66
5.66
0
16
189.055
4.76
4.76
0
84
470.204
4.02
4.02
0
67
226.18
4.87
4.87
0
184
2-heptylhexanedioic acid CollisionEnergy:205060
CCCCCCCC(CCCC(=O)O)C(=O)O
"InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)"
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Dicarboxylic acids
Fatty acids
415.212
6.48
6.48
0
106
"1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040"
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C
"InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-"
nan
nan
nan
nan
nan
nan
411.309
6.45
6.45
0
21
787.356
5.5
5.5
0
47
291.123
3.95
3.95
0
69
317.209
7.71
7.71
0
139
345.095
3.08
3.08
0
129
263.128
4.53
4.53
0
3
328.152
5.55
5.55
0
132
298.274
5.63
5.63
0
30
463.158
4.09
4.09
0
492
373.213
5.09
5.09
0
132
483.272
6.6
6.6
0
333
451.104
3.26
3.26
0
29
469.259
2.97
2.97
0
63
538.396
9.1
9.1
0
221
321.131
3.9
3.9
0
320
379.212
6.25
6.25
0
14
369.279
6.33
6.33
0
46
6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C
InChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3
nan
nan
nan
Diterpenoids
Cassane diterpenoids
Terpenoids
742.539
10.13
10.13
0
501
570.458
8.9
8.9
0
2
4-aminobutanoic acid_dodecanoic acid
CCCCCCCCCCCC(=O)NCCCC(=O)O
InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty amides
N-acyl amines
Fatty acids
499.233
3.85
3.85
0
563
306.17
5.54
5.54
0
18
433.186
6.17
6.17
0
385
568.542
8.79
8.79
0
175
320.185
5.86
5.86
0
18
235.169
3.82
3.82
0
99
Curcumenol
CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Eremophilane sesquiterpenoids
Terpenoids
474.27
4.66
4.66
0
3
616.421
10.38
10.38
0
95
861.49
10.65
10.65
0
3
267.159
3.41
3.41
0
109
331.152
4.32
4.32
0
324
635.238
3.87
3.87
0
219
588.39
10.37
10.37
0
29
410.306
6.31
6.31
0
46
821.467
10.69
10.69
0
21
481.293
9.12
9.12
0
22
471.275
5.77
5.77
0
176
409.202
9.4
9.4
0
284
362.197
4.69
4.69
0
77
281.138
5.54
5.54
0
30
558.379
8.17
8.17
0
88
685.275
2.99
2.99
0
8
556.364
7.69
7.69
0
88
-0.073
0
0.8408
0
1262
1261
360
-22.054
-22
0.637
0
1262
1267
360
-15.974
-15
0.6956
0
1279
1281
124
-30.011
-30
0.7813
0
1279
1285
124
-39.01
-39
0.8748
0
1279
1288
124
-30.011
-30
0.7618
0
652
741
367
174.033
174
0.7815
0
28
48
300
-45.601
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4.13
4.13
0
41
249.148
3.4
3.4
0
3
271.13
4.95
4.95
0
264
289.141
3.25
3.25
0
26
635.211
3.76
3.76
0
16
306.279
6.34
6.34
0
30
706.297
5.16
5.16
0
47
246.553
4.12
4.12
0
134
326.269
4.08
4.08
0
30
1079.75
11.5
11.5
0
124
252.121
2.56
2.56
0
60
273.185
4.42
4.42
0
65
468.39
8.45
8.45
0
2
Panaxatriol
CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1
"InChI=1S/C30H52O4/c1-25(2)12-9-13-30(8,34-25)18-10-15-28(6)23(18)19(31)16-21-27(5)14-11-22(33)26(3,4)24(27)20(32)17-29(21,28)7/h18-24,31-33H,9-17H2,1-8H3/t18-,19+,20+,21+,22-,23-,24-,27+,28+,29+,30+/m0/s1"
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Dammarane and Protostane triterpenoids
Terpenoids
838.474
9.09
9.09
0
3
277.107
3.83
3.83
0
21
326.306
9.02
9.02
0
30
Spectral Match to N-Oleoylethanolamine from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)NCCO
InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty amides
N-acyl ethanolamines (endocannabinoids)
Fatty acids
630.328
9.22
9.22
0
4
803.387
5.86
5.86
0
18
375.142
3.76
3.76
0
171
654.234
2.99
2.99
0
155
833.409
8.73
8.73
0
23
391.285
11.1
11.1
0
264
Spectral Match to Dioctyl phthalate from NIST14
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCCC
InChI=1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
568.364
8.3
8.3
0
29
623.305
2.94
2.94
0
21
560.395
9.93
9.93
0
466
259.097
3.38
3.38
0
355
365.158
3.67
3.67
0
3
469.199
7.37
7.37
0
106
273.112
3.43
3.43
0
65
451.195
4.57
4.57
0
367
276.232
7.84
7.84
0
46
Spectral Match to 9-Oxo-10E,12Z-octadecadienoic acid from NIST14
CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)O
InChI=1S/C18H30O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Fatty Acids and Conjugates|Octadecanoids
Other Octadecanoids|Oxo fatty acids|Unsaturated fatty acids
Fatty acids
582.307
8.58
8.58
0
280
267.123
3.58
3.58
0
35
445.224
6.55
6.55
0
158
237.076
3.31
3.31
0
18
519.272
10.41
10.41
0
3
634.15
4.84
4.84
0
7
411.217
4.59
4.59
0
21
827.443
3.03
3.03
0
54
663.278
7.18
7.18
0
75
328.212
3.66
3.66
0
173
181.086
1.92
1.92
0
27
731.341
8.75
8.75
0
23
429.122
3.26
3.26
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
590.442
10.9
10.9
0
29
522.358
10.09
10.09
0
56
411.111
3.99
3.99
0
195
565.241
7.45
7.45
0
6
459.311
8.94
8.94
0
68
540.447
9.49
9.49
0
2
446.239
4.58
4.58
0
3
453.191
5.0
5.0
0
176
376.212
7.29
7.29
0
18
393.207
5.4
5.4
0
89
320.15
6.48
6.48
0
164
476.301
7.31
7.31
0
3
277.107
5.05
5.05
0
101
791.351
5.24
5.24
0
358
843.196
4.37
4.37
0
257
293.212
4.15
4.15
0
46
14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0 , ?.0?,?]hexadecan-5-ol
CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3
InChI=1S/C19H32O2/c1-17-7-3-8-18(2,21)15(17)6-9-19-10-13(4-5-16(17)19)14(11-19)12-20/h13-16,20-21H,3-12H2,1-2H3
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Norkaurane diterpenoids
Terpenoids
235.06
2.35
2.35
0
64
327.084
3.4
3.4
0
276
289.107
3.57
3.57
0
144
1115.56
6.94
6.94
0
526
385.117
3.02
3.02
0
8
341.305
10.32
10.32
0
113
317.209
6.97
6.97
0
60
427.321
8.34
8.34
0
68
306.106
3.07
3.07
0
144
323.147
2.94
2.94
0
320
195.065
2.79
2.79
0
84
340.176
3.41
3.41
0
87
822.479
10.39
10.39
0
3
511.269
4.22
4.22
0
177
1105.51
6.96
6.96
0
526
235.144
1.05
1.05
0
64
576.332
9.64
9.64
0
106
467.189
3.23
3.23
0
492
902.455
6.34
6.34
0
18
569.345
10.81
10.81
0
32
430.154
4.0
4.0
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
924.265
4.76
4.76
0
7
879.398
4.58
4.58
0
257
247.06
3.14
3.14
0
225
947.419
6.07
6.07
0
159
1086.55
9.31
9.31
0
124
233.154
4.52
4.52
0
64
423.166
3.93
3.93
0
29
352.176
3.76
3.76
0
26
562.292
7.6
7.6
0
18
501.285
2.96
2.96
0
154
425.267
6.19
6.19
0
159
592.421
10.82
10.82
0
95
282.142
2.97
2.97
0
3
455.335
10.0
10.0
0
16
412.143
3.21
3.21
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
799.404
10.69
10.69
0
23
365.106
4.38
4.38
0
29
529.28
2.96
2.96
0
177
239.091
2.73
2.73
0
407
304.191
4.88
4.88
0
182
789.371
5.75
5.75
0
18
614.485
8.88
8.88
0
2
L-lysine_(E) -dec-2-enoyl chloride
CCCCCCC/C=C/C(=O)NCCCC[C@H](N)C(=O)O
InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-13-10-9-11-14(17)16(20)21/h8,12,14H,2-7,9-11,13,17H2,1H3,(H,18,19)(H,20,21)/b12-8+/t14-/m0/s1
nan
nan
nan
nan
nan
nan
551.371
11.42
11.42
0
3
475.281
7.41
7.41
0
18
726.53
12.18
12.18
0
106
405.087
5.66
5.66
0
254
335.22
6.11
6.11
0
289
224.128
4.26
4.26
0
3
451.21
8.1
8.1
0
142
567.257
7.56
7.56
0
6
347.111
2.5
2.5
0
9
521.288
9.72
9.72
0
13
311.164
5.91
5.91
0
114
939.427
2.96
2.96
0
359
236.092
5.12
5.12
0
225
553.278
6.83
6.83
0
13
603.22
4.74
4.74
0
29
473.29
5.23
5.23
0
98
331.116
4.31
4.31
0
335
233.154
3.7
3.7
0
3
383.331
9.8
9.8
0
1
217.05
2.36
2.36
0
84
482.406
8.98
8.98
0
2
348.217
6.24
6.24
0
18
553.244
9.16
9.16
0
67
811.367
10.18
10.18
0
23
230.139
2.51
2.51
0
175
821.396
4.62
4.62
0
3
351.215
4.3
4.3
0
197
315.232
8.96
8.96
0
184
588.354
9.44
9.44
0
3
473.265
7.17
7.17
0
18
559.231
6.96
6.96
0
29
1199.42
4.75
4.75
0
41
564.351
5.31
5.31
0
54
297.243
6.49
6.49
0
344
Spectral Match to 12(13)-Epoxy-9Z-octadecenoic acid from NIST14
CCCCCC1C(O1)C/C=C\\CCCCCCCC(=O)O
InChI=1S/C18H32O3/c1-2-3-10-13-16-17(21-16)14-11-8-6-4-5-7-9-12-15-18(19)20/h8,11,16-17H,2-7,9-10,12-15H2,1H3,(H,19,20)/b11-8-
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Epoxy fatty acids
Fatty acids
429.3
10.14
10.14
0
14
331.188
4.54
4.54
0
46
281.267
5.68
5.68
0
3
455.207
6.78
6.78
0
208
308.121
3.62
3.62
0
144
316.286
6.58
6.58
0
92
Dehydroabietamide
CC(C)c1ccc2c(c1)CCC1C(C)(C(=N)O)CCCC21C
InChI=1S/C20H29NO/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H2,21,22)
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Abietane diterpenoids
Terpenoids
425.137
9.66
9.66
0
14
519.238
8.55
8.55
0
280
347.113
6.16
6.16
0
402
594.304
5.58
5.58
0
287
280.264
5.45
5.45
0
30
517.368
9.73
9.73
0
157
488.374
10.0
10.0
0
14
277.216
4.4
4.4
0
46
Spectral Match to 13-Keto-9Z,11E-octadecadienoic acid from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
367.191
3.63
3.63
0
48
318.301
6.38
6.38
0
285
Spectral Match to Phytosphingosine from NIST14
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
InChI=1S/C18H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)18(22)16(19)15-20/h16-18,20-22H,2-15,19H2,1H3/t16-,17+,18-/m0/s1
Organic nitrogen compounds
Organonitrogen compounds
Amines
Sphingolipids
Sphingoid bases
Fatty acids
515.32
7.95
7.95
0
304
619.273
3.87
3.87
0
219
277.107
8.4
8.4
0
288
385.274
6.55
6.55
0
46
235.144
3.35
3.35
0
207
491.301
5.15
5.15
0
235
359.147
5.48
5.48
0
60
439.137
4.31
4.31
0
22
177.091
6.07
6.07
0
39
283.049
1.97
1.97
0
10
308.222
3.78
3.78
0
30
205.05
3.15
3.15
0
129
342.168
5.88
5.88
0
264
860.371
5.32
5.32
0
57
505.28
2.98
2.98
0
63
525.235
3.23
3.23
0
67
569.273
6.92
6.92
0
120
231.138
5.45
5.45
0
65
276.16
5.18
5.18
0
77
433.238
3.65
3.65
0
128
1063.52
9.31
9.31
0
124
738.508
10.13
10.13
0
501
225.112
5.91
5.91
0
192
493.169
3.16
3.16
0
11
565.205
6.09
6.09
0
75
227.091
3.17
3.17
0
296
671.393
9.5
9.5
0
21
361.213
4.36
4.36
0
77
417.166
6.01
6.01
0
74
531.275
9.64
9.64
0
106
329.1
3.2
3.2
0
60
590.406
10.87
10.87
0
29
177.055
4.76
4.76
0
427
425.197
9.4
9.4
0
284
321.097
3.02
3.02
0
117
854.469
9.08
9.08
0
3
334.165
5.88
5.88
0
18
310.238
3.81
3.81
0
30
547.327
5.37
5.37
0
193
978.296
3.48
3.48
0
319
1042.59
9.29
9.29
0
21
616.349
10.2
10.2
0
4
511.27
3.62
3.62
0
3
577.278
10.0
10.0
0
3
552.317
6.44
6.44
0
4
453.176
3.7
3.7
0
29
414.265
7.72
7.72
0
88
694.469
9.49
9.49
0
21
307.118
3.02
3.02
0
236
574.447
11.51
11.51
0
280
252.121
2.51
2.51
0
276
448.141
5.12
5.12
0
164
579.22
4.94
4.94
0
119
313.238
4.41
4.41
0
46
5-(8,11,14-pentadecatrienyl)resorcinol
C=CC/C=C\\C/C=C\\CCCCCCCc1cc(O)cc(O)c1
InChI=1S/C21H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(22)18-21(23)17-19/h2,4-5,7-8,16-18,22-23H,1,3,6,9-15H2/b5-4-,8-7-
Benzenoids
Phenols
Benzenediols
Aromatic polyketides
Catechols with side chains
Polyketides
328.285
6.4
6.4
0
285
620.38
8.5
8.5
0
4
754.417
8.85
8.85
0
3
293.102
3.96
3.96
0
30
1239.58
2.98
2.98
0
359
537.249
6.98
6.98
0
302
271.096
3.06
3.06
0
85
402.301
8.45
8.45
0
88
623.304
3.0
3.0
0
320
227.128
3.19
3.19
0
296
445.147
3.93
3.93
0
29
364.176
5.79
5.79
0
358
449.088
3.09
3.09
0
29
289.107
3.61
3.61
0
144
512.416
8.43
8.43
0
2
938.477
5.64
5.64
0
287
586.411
10.67
10.67
0
21
690.303
5.29
5.29
0
47
249.148
4.22
4.22
0
69
302.306
6.32
6.32
0
92
Massbank:LU100204 2,2'-(Tetradecylimino)diethanol|Tetradecyldiethanolamine
CCCCCCCCCCCCCCN(CCO)CCO
1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19(15-17-20)16-18-21/h20-21H,2-18H2,1H3
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty acyls|Fatty amides
Fatty alcohols|N-acyl ethanolamines (endocannabinoids)
Fatty acids
486.359
9.76
9.76
0
68
574.338
7.54
7.54
0
21
540.224
8.0
8.0
0
3
322.165
4.05
4.05
0
87
313.144
5.39
5.39
0
116
522.306
6.15
6.15
0
385
820.463
10.34
10.34
0
21
551.262
7.51
7.51
0
120
467.204
7.03
7.03
0
273
275.201
4.14
4.14
0
533
Massbank:FFF00246 Androsterone
OC(C4)CC([H])(C3)C(C)(C4)C(C2)C(C3)C(C1)C(C)(C2)C(=O)C1
1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13+,14?,15?,16?,18?,19?/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Androstane steroids
Steroids
Androstane steroids|Cholane steroids
Terpenoids
623.283
6.42
6.42
0
75
405.191
3.68
3.68
0
317
Spectral Match to N-Oleoyl-N-methyltaurine from NIST14
CCCCCCCC/C=C\\CCCCCCCC(=O)N(C)CCS(=O)(=O)O
InChI=1S/C21H41NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22(2)19-20-27(24,25)26/h10-11H,3-9,12-20H2,1-2H3,(H,24,25,26)/b11-10-
Lipids and lipid-like molecules
Fatty Acyls
Fatty amides
Fatty amides
N-acyl amines
Fatty acids
571.288
6.2
6.2
0
13
339.121
3.0
3.0
0
129
483.409
8.99
8.99
0
2
263.128
3.64
3.64
0
288
454.154
4.06
4.06
0
29
296.259
3.94
3.94
0
30
609.453
10.11
10.11
0
148
303.087
3.43
3.43
0
289
841.378
8.98
8.98
0
23
323.149
4.44
4.44
0
29
385.163
5.04
5.04
0
197
295.118
5.06
5.06
0
101
279.232
6.47
6.47
0
46
gamma-linolenic acid
CCCCC\\C=C/C\\C=C/C\\C=C/CCCCC(O)=O
"InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-"
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
1051.58
8.51
8.51
0
124
288.29
5.59
5.59
0
92
salicin
OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI=1S/C13H18O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
409.274
7.05
7.05
0
153
437.093
9.63
9.63
0
60
853.365
5.57
5.57
0
159
195.029
3.45
3.45
0
178
465.298
10.01
10.01
0
22
256.263
9.25
9.25
0
19
337.165
5.49
5.49
0
316
810.443
9.93
9.93
0
3
332.316
6.74
6.74
0
110
410.163
5.28
5.28
0
125
179.07
10.42
10.42
0
281
205.122
5.06
5.06
0
84
267.159
2.86
2.86
0
3
857.417
4.61
4.61
0
3
328.108
3.45
3.45
0
213
626.242
7.54
7.54
0
18
307.118
2.46
2.46
0
26
432.1
4.02
4.02
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
274.144
5.87
5.87
0
233
831.393
9.08
9.08
0
23
469.22
6.25
6.25
0
13
472.205
6.87
6.87
0
18
777.335
5.2
5.2
0
277
451.083
4.12
4.12
0
90
670.171
3.46
3.46
0
319
524.373
10.32
10.32
0
255
394.169
6.82
6.82
0
125
590.333
7.56
7.56
0
21
403.285
6.18
6.18
0
46
NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one
C[C@H](CO)C/1=C(O)/C(=O)[C@@]2(C)C/C=C(C)/CC/C=C(C)/CC[C@H](O)/C(=C/C[C@H]12)C
InChI=1S/C25H38O4/c1-16-7-6-8-17(2)13-14-25(5)20(11-10-18(3)21(27)12-9-16)22(19(4)15-26)23(28)24(25)29/h7,10,13,19-21,26-28H,6,8-9,11-12,14-15H2,1-5H3/b16-7+,17-13+,18-10+/t19-,20-,21+,25+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Diterpenoids
Cembrane diterpenoids|Dolabellane diterpenoids
Terpenoids
291.123
4.08
4.08
0
134
513.283
5.14
5.14
0
157
471.202
6.68
6.68
0
176
307.152
3.85
3.85
0
26
797.388
10.29
10.29
0
23
483.2
5.73
5.73
0
273
555.225
7.18
7.18
0
302
363.142
4.57
4.57
0
3
634.359
7.54
7.54
0
4
447.25
6.89
6.89
0
18
395.331
9.34
9.34
0
68
Ergosterol
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19-,20+,22-,24+,25-,26-,27-,28+/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Ergostane steroids
Steroids
Ergostane steroids
Terpenoids
352.176
2.7
2.7
0
30
432.602
4.13
4.13
0
29
311.222
4.15
4.15
0
46
(E)-4-[(1R,2S,3S,4R,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
CC(=O)/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)C2[C@@H](O)[C@H](O)[C@@]1(C)O
InChI=1S/C18H30O4/c1-11(19)7-8-12-17(4)10-6-9-16(2,3)14(17)13(20)15(21)18(12,5)22/h7-8,12-15,20-22H,6,9-10H2,1-5H3/b8-7+/t12-,13-,14?,15+,17-,18+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Diterpenoids
Labdane diterpenoids
Terpenoids
735.277
4.4
4.4
0
67
379.337
8.8
8.8
0
68
Massbank:FFF00174 Ergosterol
C(C(C=CC(C)C(C4)C(C3C4)(C)CCC(C=13)C(C2)(C(CC(C2)O)=CC1)C)C)(C)C
1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-10,18-20,22,24-26,29H,11-17H2,1-6H3/b8-7+/t19?,20?,22-,24?,25?,26?,27?,28?/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Ergostane steroids
Steroids
Ergostane steroids
Terpenoids
395.222
9.44
9.44
0
3
1070.62
9.28
9.28
0
21
860.501
3.04
3.04
0
54
497.254
3.88
3.88
0
154
543.26
3.86
3.86
0
1
350.16
5.45
5.45
0
18
230.248
5.98
5.98
0
35
384.179
6.21
6.21
0
132
279.251
5.52
5.52
0
30
323.147
3.04
3.04
0
139
298.014
1.99
1.99
0
140
542.385
10.29
10.29
0
255
909.303
4.73
4.73
0
41
251.164
2.75
2.75
0
109
NCGC00169914-02_C15H22O3_(1aS,2R,6R,7R,7aR,7bR)-1a-Isopropenyl-7,7a-dimethyl-1a,2,4,5,6,7,7a,7b-octahydronaphtho[1,2-b]oxirene-2,6-diol
C[C@H]1[C@H](O)CC\\C2=C\\[C@@H](O)[C@@]3(O[C@@H]3[C@]12C)C(C)=C
InChI=1S/C15H22O3/c1-8(2)15-12(17)7-10-5-6-11(16)9(3)14(10,4)13(15)18-15/h7,9,11-13,16-17H,1,5-6H2,2-4H3/t9-,11+,12+,13+,14+,15-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Eremophilane sesquiterpenoids
Terpenoids
332.186
6.79
6.79
0
110
334.165
6.17
6.17
0
18
288.095
3.07
3.07
0
144
322.165
5.2
5.2
0
164
211.06
6.34
6.34
0
300
582.558
9.04
9.04
0
175
747.325
5.23
5.23
0
47
890.417
5.63
5.63
0
277
400.143
4.38
4.38
0
29
1079.53
7.59
7.59
0
124
567.236
8.35
8.35
0
163
538.253
8.55
8.55
0
13
763.319
5.25
5.25
0
57
615.211
9.33
9.33
0
31
335.22
5.1
5.1
0
320
564.39
10.81
10.81
0
29
699.398
10.2
10.2
0
119
313.105
4.75
4.75
0
60
539.265
6.69
6.69
0
176
544.4
8.92
8.92
0
466
426.192
6.11
6.11
0
36
446.193
2.51
2.51
0
67
335.221
5.19
5.19
0
533
235.144
5.73
5.73
0
99
Curcumenol
CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Eremophilane sesquiterpenoids
Terpenoids
652.37
6.93
6.93
0
4
559.254
4.88
4.88
0
150
599.322
4.71
4.71
0
29
443.316
6.54
6.54
0
14
304.285
6.03
6.03
0
110
554.297
5.34
5.34
0
385
371.295
6.65
6.65
0
46
Massbank:FFF00002 Cholesterol
CC(C4)(C(CC(O)C4)=3)C(C2)C(CC3)C(C1)C(C)(C2)C(C(C)CCCC(C)C)C1
1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19?,21-,22?,23?,24?,25?,26?,27?/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Cholestane steroids
Steroids
Cholestane steroids
Terpenoids
165.091
3.69
3.69
0
84
553.473
8.42
8.42
0
269
641.332
4.63
4.63
0
128
310.274
5.68
5.68
0
30
537.249
6.81
6.81
0
156
1323.57
4.6
4.6
0
123
247.133
3.91
3.91
0
345
300.29
8.77
8.77
0
30
Spectral Match to Palmitoyl ethanolamide from NIST14
CCCCCCCCCCCCCCCC(=O)NCCO
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)19-16-17-20/h20H,2-17H2,1H3,(H,19,21)
Organic acids and derivatives
Carboximidic acids and derivatives
Carboximidic acids
Fatty amides
N-acyl ethanolamines (endocannabinoids)
Fatty acids
280.003
1.96
1.96
0
140
537.251
5.99
5.99
0
13
425.306
6.64
6.64
0
482
844.377
5.49
5.49
0
18
313.274
8.13
8.13
0
113
287.092
3.08
3.08
0
236
309.206
4.4
4.4
0
411
483.165
4.24
4.24
0
333
301.144
1.95
1.95
0
181
545.275
5.71
5.71
0
158
235.133
4.02
4.02
0
64
331.116
3.44
3.44
0
333
515.265
3.86
3.86
0
1
840.489
9.5
9.5
0
3
339.159
5.93
5.93
0
264
459.213
6.3
6.3
0
74
385.274
5.35
5.35
0
46
495.202
6.3
6.3
0
191
377.23
6.33
6.33
0
142
257.154
6.95
6.95
0
156
245.128
3.11
3.11
0
310
cyclo(L-Phe-D-Pro)
nan
nan
nan
nan
nan
nan
nan
nan
311.113
3.95
3.95
0
101
737.292
4.29
4.29
0
67
761.34
5.52
5.52
0
159
526.432
8.94
8.94
0
2
307.118
4.67
4.67
0
411
348.181
5.97
5.97
0
443
179.07
6.02
6.02
0
27
493.184
5.77
5.77
0
171
432.146
4.41
4.41
0
38
205.05
4.77
4.77
0
427
593.346
10.37
10.37
0
29
583.411
5.58
5.58
0
269
265.143
4.51
4.51
0
3
308.222
7.27
7.27
0
505
419.168
1.96
1.96
0
10
303.157
4.49
4.49
0
402
592.349
6.94
6.94
0
21
861.297
4.65
4.65
0
257
615.242
3.98
3.98
0
324
325.201
4.2
4.2
0
46
281.138
3.86
3.86
0
3
180.074
5.44
5.44
0
281
276.232
5.24
5.24
0
30
182.962
1.05
1.05
0
477
451.248
3.63
3.63
0
48
401.29
7.94
7.94
0
113
556.442
8.41
8.41
0
2
595.252
5.97
5.97
0
75
467.189
3.32
3.32
0
367
252.232
5.09
5.09
0
30
664.225
6.38
6.38
0
29
497.288
6.91
6.91
0
22
404.317
9.07
9.07
0
88
336.254
4.9
4.9
0
30
312.144
5.08
5.08
0
101
436.246
7.74
7.74
0
29
325.217
6.96
6.96
0
156
577.241
7.58
7.58
0
21
293.172
2.19
2.19
0
46
425.306
8.05
8.05
0
14
472.281
6.8
6.8
0
18
367.264
6.18
6.18
0
46
299.126
4.52
4.52
0
46
394.186
2.83
2.83
0
318
554.385
8.22
8.22
0
354
235.046
4.12
4.12
0
64
294.243
3.82
3.82
0
30
335.149
3.75
3.75
0
117
535.291
2.97
2.97
0
63
292.191
4.25
4.25
0
3
331.116
3.14
3.14
0
114
291.123
4.54
4.54
0
150
635.157
4.78
4.78
0
7
281.102
2.82
2.82
0
496
341.321
11.18
11.18
0
46
347.09
3.49
3.49
0
160
493.259
9.3
9.3
0
21
736.407
9.99
9.99
0
21
547.291
2.95
2.95
0
177
562.411
10.38
10.38
0
466
299.183
5.94
5.94
0
264
452.395
9.54
9.54
0
2
963.333
3.46
3.46
0
213
349.253
6.22
6.22
0
46
4-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC(O)C1=CCOC1=O
InChI=1S/C20H30O5/c1-12-4-5-16-19(2,8-6-17(23)20(16,3)11-21)14(12)10-15(22)13-7-9-25-18(13)24/h7,14-17,21-23H,1,4-6,8-11H2,2-3H3/t14-,15?,16+,17-,19+,20+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Diterpenoids
Labdane diterpenoids
Terpenoids
331.152
6.34
6.34
0
3
417.155
4.29
4.29
0
150
504.369
8.95
8.95
0
68
622.263
5.21
5.21
0
119
217.159
2.23
2.23
0
141
609.319
10.39
10.39
0
148
688.287
5.17
5.17
0
47
893.325
4.78
4.78
0
41
475.306
6.93
6.93
0
235
533.252
9.92
9.92
0
120
600.469
8.37
8.37
0
2
322.275
9.65
9.65
0
344
(1R,4aS,5R,8aS)-5-(5-hydroxy-3-methylpentyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=O)O)[C@@H]1CCC(C)CCO
InChI=1S/C20H34O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h14,16-17,21H,2,5-13H2,1,3-4H3,(H,22,23)/t14?,16-,17+,19+,20-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Labdane diterpenoids|Norlabdane diterpenoids
Terpenoids
477.26
6.53
6.53
0
358
343.058
3.38
3.38
0
3
489.297
7.75
7.75
0
18
527.264
3.87
3.87
0
3
453.225
7.29
7.29
0
13
191.107
3.94
3.94
0
39
Sinapyl alcohol CollisionEnergy:102040
COc1cc(C=CCO)cc(OC)c1O
"InChI=1S/C11H14O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-4,6-7,12-13H,5H2,1-2H3/b4-3+"
Benzenoids
Phenols
Methoxyphenols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
637.209
5.92
5.92
0
38
556.328
10.19
10.19
0
3
467.277
7.05
7.05
0
273
874.444
4.59
4.59
0
3
322.129
3.42
3.42
0
355
602.37
10.43
10.43
0
4
523.27
9.18
9.18
0
208
569.381
10.96
10.96
0
44
425.215
8.81
8.81
0
160
933.545
7.09
7.09
0
360
207.174
5.73
5.73
0
27
200.972
1.04
1.04
0
477
804.469
11.39
11.39
0
21
682.364
9.75
9.75
0
81
337.168
9.61
9.61
0
174
393.203
2.62
2.62
0
318
427.321
11.16
11.16
0
14
426.159
5.05
5.05
0
164
583.275
4.98
4.98
0
385
566.348
7.87
7.87
0
29
469.186
5.96
5.96
0
191
911.418
7.17
7.17
0
360
450.098
1.98
1.98
0
155
489.285
5.53
5.53
0
98
487.269
2.97
2.97
0
63
819.381
5.79
5.79
0
57
1065.55
8.53
8.53
0
124
1077.55
9.38
9.38
0
124
979.305
3.47
3.47
0
319
299.128
5.39
5.39
0
116
Pipofezine
CN1CCN(c2nnc3Oc4ccccc4N(C)c3c2)CC1
"InChI=1S/C16H19N5O/c1-19-7-9-21(10-8-19)15-11-13-16(18-17-15)22-14-6-4-3-5-12(14)20(13)2/h3-6,11H,7-10H2,1-2H3"
Organic nitrogen compounds
Organonitrogen compounds
Amines
nan
nan
Alkaloids
330.207
7.4
7.4
0
156
350.16
3.13
3.13
0
320
294.243
7.82
7.82
0
40
211.06
3.47
3.47
0
18
639.314
4.73
4.73
0
11
478.293
7.17
7.17
0
475
320.15
5.82
5.82
0
18
292.227
7.24
7.24
0
56
185.081
1.49
1.49
0
296
317.209
7.03
7.03
0
22
461.181
4.09
4.09
0
150
383.222
5.38
5.38
0
181
347.147
4.82
4.82
0
233
517.28
2.97
2.97
0
63
633.315
5.56
5.56
0
287
713.275
6.74
6.74
0
187
584.323
7.83
7.83
0
176
813.383
9.62
9.62
0
23
307.191
4.19
4.19
0
46
401.196
6.18
6.18
0
385
315.123
3.8
3.8
0
85
795.468
5.37
5.37
0
128
309.17
5.09
5.09
0
192
441.301
5.2
5.2
0
482
641.242
4.65
4.65
0
128
375.214
5.97
5.97
0
231
473.29
9.23
9.23
0
14
481.293
8.93
8.93
0
22
417.189
6.08
6.08
0
74
656.253
7.0
7.0
0
187
555.293
5.36
5.36
0
287
291.196
4.42
4.42
0
29
curvularin
CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1
InChI=1S/C16H20O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h7,9-10,17,19H,2-6,8H2,1H3
nan
nan
nan
Macrolides
Zearalenones
Polyketides
654.333
9.74
9.74
0
81
380.207
4.83
4.83
0
90
289.141
5.35
5.35
0
233
533.382
11.03
11.03
0
106
274.217
7.26
7.26
0
182
585.377
9.13
9.13
0
3
435.109
4.0
4.0
0
38
423.202
3.7
3.7
0
317
380.21
10.24
10.24
0
174
457.172
3.18
3.18
0
67
437.194
6.48
6.48
0
106
819.345
5.3
5.3
0
125
253.071
3.91
3.91
0
84
417.166
3.1
3.1
0
67
523.281
7.8
7.8
0
18
563.322
3.75
3.75
0
46
243.211
7.52
7.52
0
346
278.248
5.19
5.19
0
30
799.403
10.39
10.39
0
23
267.159
3.54
3.54
0
523
493.259
3.91
3.91
0
396
417.202
5.71
5.71
0
18
567.236
7.6
7.6
0
6
565.301
2.96
2.96
0
173
344.316
6.95
6.95
0
285
211.144
2.59
2.59
0
310
Massbank:PR300821 Cyclo(proline-leucine)
CC(C)CC1N=C(O)C2CCCN2C1=O
1S/C11H18N2O2/c1-7(2)6-8-11(15)13-5-3-4-9(13)10(14)12-8/h7-9H,3-6H2,1-2H3,(H,12,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
Amino acids and Peptides
558.343
9.28
9.28
0
21
554.348
8.0
8.0
0
88
461.269
5.4
5.4
0
89
310.202
4.26
4.26
0
3
512.338
7.73
7.73
0
88
568.328
9.18
9.18
0
208
278.11
5.06
5.06
0
101
637.307
9.74
9.74
0
81
AC1L1X1Z CollisionEnergy:102040
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O
"InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1"
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Polyols
Amino cyclitols
Carbohydrates
545.145
8.03
8.03
0
258
309.133
3.21
3.21
0
316
NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione
CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1
InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+
nan
nan
nan
Macrolides
Zearalenones
Polyketides
338.342
10.15
10.15
0
184
618.364
9.26
9.26
0
4
284.258
5.31
5.31
0
30
319.116
3.82
3.82
0
233
455.28
5.24
5.24
0
98
621.268
6.3
6.3
0
75
323.149
4.58
4.58
0
3
567.281
5.87
5.87
0
385
445.184
3.68
3.68
0
106
306.207
5.14
5.14
0
40
551.241
9.46
9.46
0
107
335.22
5.04
5.04
0
335
357.316
9.07
9.07
0
46
249.148
4.58
4.58
0
3
611.333
5.64
5.64
0
287
535.267
8.71
8.71
0
120
519.259
6.21
6.21
0
385
1071.46
7.12
7.12
0
78
511.194
4.8
4.8
0
13
325.129
4.65
4.65
0
3
713.331
9.99
9.99
0
23
1087.44
7.11
7.11
0
78
581.238
4.75
4.75
0
29
451.283
9.7
9.7
0
181
363.178
6.61
6.61
0
44
993.569
9.46
9.46
0
124
342.301
7.55
7.55
0
60
335.152
7.55
7.55
0
174
513.394
11.87
11.87
0
148
392.171
5.64
5.64
0
125
510.364
8.09
8.09
0
221
513.285
6.53
6.53
0
158
315.193
6.47
6.47
0
181
644.344
7.84
7.84
0
4
543.129
8.16
8.16
0
258
331.189
5.27
5.27
0
60
537.213
7.17
7.17
0
302
492.296
6.44
6.44
0
3
837.37
6.15
6.15
0
159
726.531
12.06
12.06
0
163
427.106
3.04
3.04
0
29
277.071
2.85
2.85
0
144
273.146
3.29
3.29
0
264
373.126
4.81
4.81
0
29
460.27
6.5
6.5
0
106
583.361
8.7
8.7
0
3
250.216
4.85
4.85
0
30
429.337
9.78
9.78
0
68
315.159
1.95
1.95
0
181
329.175
5.89
5.89
0
231
437.194
6.54
6.54
0
335
330.301
6.78
6.78
0
285
1377.83
7.07
7.07
0
360
393.191
5.89
5.89
0
356
295.227
5.05
5.05
0
101
491.301
8.03
8.03
0
98
337.274
7.75
7.75
0
46
441.262
4.18
4.18
0
264
267.086
5.67
5.67
0
3
401.269
3.75
3.75
0
46
235.096
2.84
2.84
0
207
291.123
3.22
3.22
0
29
NCGC00380665-01_C16H18O5_(8E)-11,13-Dihydroxy-4-methyl-4,5,6,7-tetrahydro-2H-3-benzoxacyclododecine-2,10(1H)-dione
CC1CCC/C=C/C(=O)C2=C(O)C=C(O)C=C2CC(=O)O1
InChI=1S/C16H18O5/c1-10-5-3-2-4-6-13(18)16-11(8-15(20)21-10)7-12(17)9-14(16)19/h4,6-7,9-10,17,19H,2-3,5,8H2,1H3/b6-4+
nan
nan
nan
Macrolides
Zearalenones
Polyketides
313.105
4.27
4.27
0
46
878.157
4.11
4.11
0
7
333.204
4.68
4.68
0
46
317.139
3.75
3.75
0
85
165.055
3.46
3.46
0
84
2-METHOXYCINNAMALDEHYDE
COC1=C(C=CC=C1)/C=C/C=O
"InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+"
nan
nan
nan
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
474.359
9.7
9.7
0
14
584.474
9.46
9.46
0
2
344.184
4.9
4.9
0
264
566.563
9.47
9.47
0
175
283.154
2.93
2.93
0
3
507.213
7.33
7.33
0
74
438.379
9.01
9.01
0
2
Falintolol
CC(=NOCC(O)CNC(C)(C)C)C1CC1
"InChI=1S/C12H24N2O2/c1-9(10-5-6-10)14-16-8-11(15)7-13-12(2,3)4/h10-11,13,15H,5-8H2,1-4H3/b14-9+"
nan
nan
nan
Monoterpenoids
Monocyclic monoterpenoids
Terpenoids
395.364
6.65
6.65
0
10
Trp-C11:0
CCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
InChI=1S/C22H32N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h10-13,16,20,23H,2-9,14-15H2,1H3,(H,24,25)(H,26,27)
nan
nan
nan
Small peptides
Dipeptides
Amino acids and Peptides|Fatty acids
481.259
3.65
3.65
0
154
369.206
5.39
5.39
0
181
876.382
5.87
5.87
0
47
273.146
3.69
3.69
0
65
519.238
6.97
6.97
0
156
618.437
10.88
10.88
0
95
476.135
4.07
4.07
0
38
536.323
7.33
7.33
0
4
305.102
3.37
3.37
0
81
283.263
10.27
10.27
0
184
Monomyristin CollisionEnergy:205060
CCCCCCCCCCCCCC(=O)OCC(O)CO
"InChI=1S/C17H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h16,18-19H,2-15H2,1H3"
Lipids and lipid-like molecules
Glycerolipids
Monoradylglycerols
Glycerolipids
Monoacylglycerols
Fatty acids
269.136
2.95
2.95
0
139
836.458
10.22
10.22
0
21
677.416
9.66
9.66
0
119
465.264
2.96
2.96
0
154
413.127
4.04
4.04
0
29
NCGC00380419-01_C19H24O8S_3-[(11,13-Dihydroxy-4-methyl-2,10-dioxo-1,4,5,6,7,8,9,10-octahydro-2H-3-benzoxacyclododecin-8-yl)sulfanyl]-2-hydroxypropanoic acid
CC1CCCC(CC(=O)C2=C(O)C=C(O)C=C2CC(=O)O1)SCC(O)C(O)=O
InChI=1S/C19H24O8S/c1-10-3-2-4-13(28-9-16(23)19(25)26)8-15(22)18-11(6-17(24)27-10)5-12(20)7-14(18)21/h5,7,10,13,16,20-21,23H,2-4,6,8-9H2,1H3,(H,25,26)
nan
nan
nan
Macrolides
Zearalenones
Polyketides
346.223
3.02
3.02
0
173
818.362
5.08
5.08
0
47
383.259
3.76
3.76
0
46
544.364
9.72
9.72
0
3
895.367
4.6
4.6
0
123
454.294
7.47
7.47
0
475
Spectral Match to 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
251.128
3.53
3.53
0
523
327.217
4.42
4.42
0
46
316.321
6.33
6.33
0
92
Sodium Tetradecyl Sulfate
CCCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1
Organic acids and derivatives
Organic sulfuric acids and derivatives
Sulfuric acid esters
nan
nan
nan
325.129
2.29
2.29
0
26
411.202
5.9
5.9
0
356
864.453
9.21
9.21
0
67
387.156
3.59
3.59
0
67
343.154
1.96
1.96
0
181
336.181
4.33
4.33
0
3
263.091
2.82
2.82
0
496
567.257
6.1
6.1
0
273
585.268
5.33
5.33
0
273
347.11
2.45
2.45
0
555
343.139
4.62
4.62
0
3
754.49
9.52
9.52
0
4
409.311
9.03
9.03
0
68
521.254
7.11
7.11
0
176
281.138
2.95
2.95
0
3
480.202
6.27
6.27
0
208
583.327
5.96
5.96
0
29
447.177
3.01
3.01
0
67
709.381
5.11
5.11
0
193
639.269
2.98
2.98
0
359
496.422
9.51
9.51
0
2
632.253
5.92
5.92
0
29
312.254
7.0
7.0
0
46
631.205
8.4
8.4
0
31
415.212
3.88
3.88
0
1
314.209
7.28
7.28
0
142
596.276
7.65
7.65
0
18
445.332
11.86
11.86
0
148
931.445
5.82
5.82
0
18
263.091
4.56
4.56
0
3
167.034
3.45
3.45
0
178
193.05
9.42
9.42
0
84
305.136
3.61
3.61
0
233
357.17
5.9
5.9
0
231
287.092
3.06
3.06
0
144
258.279
6.77
6.77
0
35
369.179
5.52
5.52
0
132
223.096
3.36
3.36
0
407
505.255
6.54
6.54
0
125
1309.77
11.41
11.41
0
124
277.217
5.03
5.03
0
101
495.275
6.99
6.99
0
3
509.254
8.38
8.38
0
21
324.29
8.34
8.34
0
30
Spectral Match to Linoleoyl ethanolamide from NIST14
CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)NCCO
InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty amides
N-acyl ethanolamines (endocannabinoids)
Fatty acids
622.338
7.38
7.38
0
333
293.102
4.06
4.06
0
69
470.29
8.42
8.42
0
88
274.274
5.55
5.55
0
92
Massbank:LU030804 Lauryldiethanolamine|2-[dodecyl(2-hydroxyethyl)amino]ethanol
CCCCCCCCCCCCN(CCO)CCO
1S/C16H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-17(13-15-18)14-16-19/h18-19H,2-16H2,1H3
Organic nitrogen compounds
Organonitrogen compounds
Amines
Fatty acyls|Fatty amides
Fatty alcohols|N-acyl ethanolamines (endocannabinoids)
Fatty acids
265.253
10.28
10.28
0
184
oleic acid CollisionEnergy:205060
CCCCCCCCC=CCCCCCCCC(=O)O
"InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-"
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
375.181
5.88
5.88
0
231
246.149
9.3
9.3
0
141
539.32
7.73
7.73
0
304
954.39
2.98
2.98
0
155
431.182
6.26
6.26
0
74
416.28
8.26
8.26
0
88
511.379
11.5
11.5
0
280
319.116
4.06
4.06
0
142
324.145
3.76
3.76
0
26
647.199
6.39
6.39
0
29
794.448
10.52
10.52
0
3
470.148
3.29
3.29
0
29
410.164
4.42
4.42
0
29
741.4
9.3
9.3
0
21
487.269
5.99
5.99
0
385
441.3
9.14
9.14
0
14
383.116
3.15
3.15
0
29
411.202
4.63
4.63
0
3
351.215
4.18
4.18
0
535
345.095
3.03
3.03
0
555
281.248
7.64
7.64
0
184
linoleic acid
CCCCC\\C=C/C\\C=C/CCCCCCCC(O)=O
"InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-"
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Fatty Acids and Conjugates
Unsaturated fatty acids
Fatty acids
262.144
8.38
8.38
0
254
617.26
3.52
3.52
0
316
193.05
4.76
4.76
0
178
424.364
8.49
8.49
0
2
1-(2,5-dioxoimidazolidin-4-yl)urea_Octadecanoyl chloride (Chimeric precursor selection)
CCCCCCCCCCCCCCCCCC(=O)N1C(=O)NC(=O)C1NC(N)=O
InChI=1S/C22H40N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(27)26-19(24-21(23)29)20(28)25-22(26)30/h19H,2-17H2,1H3,(H3,23,24,29)(H,25,28,30)
nan
nan
nan
Fatty amides
Primary amides
Fatty acids
410.197
7.2
7.2
0
36
451.104
3.33
3.33
0
29
261.221
6.5
6.5
0
346
482.297
8.98
8.98
0
2
212.128
2.5
2.5
0
175
563.262
4.28
4.28
0
38
815.398
9.09
9.09
0
23
285.11
6.81
6.81
0
535
497.218
3.83
3.83
0
563
433.234
6.53
6.53
0
18
1349.56
7.11
7.11
0
78
553.265
4.87
4.87
0
385
499.27
4.21
4.21
0
63
295.227
4.49
4.49
0
46
Luvangetin
COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2
InChI=1S/C15H14O4/c1-15(2)7-6-10-8-9-4-5-11(16)18-12(9)14(17-3)13(10)19-15/h4-8H,1-3H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Pyranocoumarins
Coumarins
Pyranocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
427.285
7.03
7.03
0
153
539.32
7.78
7.78
0
107
347.197
5.53
5.53
0
443
403.15
3.17
3.17
0
67
399.217
6.62
6.62
0
154
560.359
8.49
8.49
0
3
292.227
5.34
5.34
0
46
334.274
5.84
5.84
0
354
485.215
4.83
4.83
0
13
536.286
6.16
6.16
0
385
353.157
3.06
3.06
0
264
497.218
6.41
6.41
0
191
488.213
3.18
3.18
0
316
315.121
4.97
4.97
0
181
615.227
5.91
5.91
0
29
553.244
5.33
5.33
0
156
389.171
2.99
2.99
0
67
246.222
7.25
7.25
0
182
636.322
5.66
5.66
0
16
189.055
4.76
4.76
0
84
470.204
4.02
4.02
0
67
226.18
4.87
4.87
0
184
2-heptylhexanedioic acid CollisionEnergy:205060
CCCCCCCC(CCCC(=O)O)C(=O)O
"InChI=1S/C13H24O4/c1-2-3-4-5-6-8-11(13(16)17)9-7-10-12(14)15/h11H,2-10H2,1H3,(H,14,15)(H,16,17)"
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Dicarboxylic acids
Fatty acids
415.212
6.48
6.48
0
106
"1-({[2-(2-furylmethyl)-5-methylpyrrolidinyl]amino}methylene)-7-[8-({[2-(2-fury lmethyl)pyrrolidinyl]amino}methylene)-1,6-dihydroxy-3-methyl-5-(methylethyl)-7 -oxo(2-naphthyl)]-3,8-dihydroxy-6-methyl-4-(methylethyl)naphthalen-2-one CollisionEnergy:102040"
Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNN1C(C)CCC1Cc1ccco1)C(=O)C(O)=C3C(C)C)C(=CNN1CCCC1Cc1ccco1)C(=O)C(O)=C2C(C)C
"InChI=1S/C49H56N4O8/c1-25(2)38-34-19-27(5)40(46(56)42(34)36(44(54)48(38)58)23-50-52-16-8-11-30(52)21-32-12-9-17-60-32)41-28(6)20-35-39(26(3)4)49(59)45(55)37(43(35)47(41)57)24-51-53-29(7)14-15-31(53)22-33-13-10-18-61-33/h9-10,12-13,17-20,23-26,29-31,50-51,56-59H,8,11,14-16,21-22H2,1-7H3/b36-23-,37-24-"
nan
nan
nan
nan
nan
nan
411.309
6.45
6.45
0
21
787.356
5.5
5.5
0
47
291.123
3.95
3.95
0
69
317.209
7.71
7.71
0
139
345.095
3.08
3.08
0
129
263.128
4.53
4.53
0
3
328.152
5.55
5.55
0
132
298.274
5.63
5.63
0
30
463.158
4.09
4.09
0
492
373.213
5.09
5.09
0
132
483.272
6.6
6.6
0
333
451.104
3.26
3.26
0
29
469.259
2.97
2.97
0
63
538.396
9.1
9.1
0
221
321.131
3.9
3.9
0
320
379.212
6.25
6.25
0
14
369.279
6.33
6.33
0
46
6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-9-one
CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C
InChI=1S/C20H30O5/c1-11-12-7-16(23)25-20(12,24)9-13-17(11)14(22)8-15-18(2,10-21)5-4-6-19(13,15)3/h7,11,13-15,17,21-22,24H,4-6,8-10H2,1-3H3
nan
nan
nan
Diterpenoids
Cassane diterpenoids
Terpenoids
742.539
10.13
10.13
0
501
570.458
8.9
8.9
0
2
4-aminobutanoic acid_dodecanoic acid
CCCCCCCCCCCC(=O)NCCCC(=O)O
InChI=1S/C16H31NO3/c1-2-3-4-5-6-7-8-9-10-12-15(18)17-14-11-13-16(19)20/h2-14H2,1H3,(H,17,18)(H,19,20)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty amides
N-acyl amines
Fatty acids
499.233
3.85
3.85
0
563
306.17
5.54
5.54
0
18
433.186
6.17
6.17
0
385
568.542
8.79
8.79
0
175
320.185
5.86
5.86
0
18
235.169
3.82
3.82
0
99
Curcumenol
CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13
InChI=1S/C15H22O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h7,11-12,16H,5-6,8H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Eremophilane sesquiterpenoids
Terpenoids
474.27
4.66
4.66
0
3
616.421
10.38
10.38
0
95
861.49
10.65
10.65
0
3
267.159
3.41
3.41
0
109
331.152
4.32
4.32
0
324
635.238
3.87
3.87
0
219
588.39
10.37
10.37
0
29
410.306
6.31
6.31
0
46
821.467
10.69
10.69
0
21
481.293
9.12
9.12
0
22
471.275
5.77
5.77
0
176
409.202
9.4
9.4
0
284
362.197
4.69
4.69
0
77
281.138
5.54
5.54
0
30
558.379
8.17
8.17
0
88
685.275
2.99
2.99
0
8
556.364
7.69
7.69
0
88
562.351
10.1
10.1
0
-1
539.203
3.61
3.61
0
-1
475.158
3.42
3.42
0
-1
347.147
5.08
5.08
0
-1
403.285
9.62
9.62
0
-1
523.304
4.27
4.27
0
-1
525.358
8.71
8.71
0
-1
311.113
4.47
4.47
0
-1
169.049
3.5
3.5
0
-1
453.191
6.92
6.92
0
-1
554.281
7.76
7.76
0
-1
329.1
3.32
3.32
0
-1
598.265
5.78
5.78
0
-1
526.023
3.11
3.11
0
-1
425.267
6.18
6.18
0
-1
597.341
9.63
9.63
0
-1
193.05
2.78
2.78
0
-1
293.138
4.98
4.98
0
-1
263.128
4.34
4.34
0
-1
308.259
5.48
5.48
0
-1
383.132
2.13
2.13
0
-1
551.241
9.51
9.51
0
-1
465.298
10.43
10.43
0
-1
617.264
5.46
5.46
0
-1
235.144
4.91
4.91
0
-1
463.283
9.77
9.77
0
-1
317.209
7.96
7.96
0
-1
847.227
4.1
4.1
0
-1
875.616
11.17
11.17
0
-1
228.196
5.32
5.32
0
-1
Vitamin E acetate
CC(=O)Oc1c(C)c2c(OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2)c(C)c1C
"InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1"
Lipids and lipid-like molecules
Prenol lipids
Quinone and hydroquinone lipids
Meroterpenoids
Prenyl quinone meroterpenoids
Terpenoids
717.362
8.87
8.87
0
-1
227.128
3.14
3.14
0
-1
331.152
4.37
4.37
0
-1
243.069
4.36
4.36
0
-1
301.105
4.92
4.92
0
-1
261.076
2.26
2.26
0
-1
1531.72
7.13
7.13
0
-1
565.278
9.45
9.45
0
-1
342.301
7.5
7.5
0
-1
321.17
4.86
4.86
0
-1
432.179
7.23
7.23
0
-1
587.283
3.62
3.62
0
-1
631.179
3.38
3.38
0
-1
468.202
5.0
5.0
0
-1
535.233
5.24
5.24
0
-1
1045.6
9.32
9.32
0
-1
882.5
10.4
10.4
0
-1
275.128
5.28
5.28
0
-1
180.066
1.94
1.94
0
-1
179.07
1.97
1.97
0
-1
564.367
10.3
10.3
0
-1
209.044
5.48
5.48
0
-1
347.111
2.76
2.76
0
-1
395.116
4.03
4.03
0
-1
424.046
3.06
3.06
0
-1
781.393
11.4
11.4
0
-1
446.218
5.32
5.32
0
-1
411.202
6.01
6.01
0
-1
511.269
3.0
3.0
0
-1
507.065
4.18
4.18
0
-1
317.137
4.93
4.93
0
-1
287.126
6.1
6.1
0
-1
535.267
9.8
9.8
0
-1
377.321
9.36
9.36
0
-1
426.171
5.65
5.65
0
-1
273.076
5.99
5.99
0
-1
Alternariol monomethylether
O=C1OC2=CC(O)=CC(=C2C3=CC(OC)=CC(O)=C13)C
InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
nan
nan
nan
Coumarins
Isocoumarins
Shikimates and Phenylpropanoids
217.105
10.87
10.87
0
-1
412.249
7.49
7.49
0
-1
615.46
10.94
10.94
0
-1
563.335
10.35
10.35
0
-1
919.301
6.51
6.51
0
-1
688.225
7.46
7.46
0
-1
541.336
8.35
8.35
0
-1
301.105
5.16
5.16
0
-1
370.163
6.05
6.05
0
-1
252.159
3.19
3.19
0
-1
207.065
5.07
5.07
0
-1
279.123
3.24
3.24
0
-1
581.275
6.32
6.32
0
-1
361.163
4.84
4.84
0
-1
336.144
3.61
3.61
0
-1
553.257
9.67
9.67
0
-1
817.414
9.48
9.48
0
-1
395.147
6.19
6.19
0
-1
347.186
5.91
5.91
0
-1
279.123
3.99
3.99
0
-1
353.23
4.45
4.45
0
-1
461.269
9.11
9.11
0
-1
405.098
4.37
4.37
0
-1
335.22
4.97
4.97
0
-1
425.269
5.02
5.02
0
-1
634.386
6.81
6.81
0
-1
173.498
10.47
10.47
0
-1
560.335
9.69
9.69
0
-1
467.28
5.42
5.42
0
-1
293.139
6.94
6.94
0
-1
581.345
9.73
9.73
0
-1
411.326
9.83
9.83
0
-1
371.183
3.57
3.57
0
-1
1068.6
11.83
11.83
0
-1
481.139
1.97
1.97
0
-1
265.143
3.72
3.72
0
-1
220.097
5.57
5.57
0
-1
390.192
6.25
6.25
0
-1
372.142
3.7
3.7
0
-1
398.194
7.41
7.41
0
-1
552.295
8.46
8.46
0
-1
372.181
6.26
6.26
0
-1
574.242
7.22
7.22
0
-1
475.327
8.13
8.13
0
-1
327.084
3.11
3.11
0
-1
173.498
6.23
6.23
0
-1
353.232
4.5
4.5
0
-1
540.369
10.1
10.1
0
-1
303.085
3.06
3.06
0
-1
615.46
10.25
10.25
0
-1
567.236
8.45
8.45
0
-1
669.181
6.42
6.42
0
-1
359.147
5.53
5.53
0
-1
947.355
3.48
3.48
0
-1
477.823
1.05
1.05
0
-1
393.101
4.39
4.39
0
-1
549.247
8.38
8.38
0
-1
193.086
2.86
2.86
0
-1
554.132
7.12
7.12
0
-1
320.15
5.77
5.77
0
-1
806.484
10.97
10.97
0
-1
251.091
8.08
8.08
0
-1
1105.41
7.13
7.13
0
-1
862.279
7.52
7.52
0
-1
331.188
5.32
5.32
0
-1
333.095
3.97
3.97
0
-1
175.039
3.12
3.12
0
-1
344.147
5.2
5.2
0
-1
287.091
4.49
4.49
0
-1
191.07
3.7
3.7
0
-1
579.33
10.29
10.29
0
-1
263.237
7.75
7.75
0
-1
468.281
7.08
7.08
0
-1
340.285
8.7
8.7
0
-1
347.088
5.69
5.69
0
-1
220.097
5.68
5.68
0
-1
261.112
3.98
3.98
0
-1
639.242
3.45
3.45
0
-1
335.183
3.22
3.22
0
-1
347.111
2.27
2.27
0
-1
462.234
3.74
3.74
0
-1
317.211
5.58
5.58
0
-1
724.515
12.06
12.06
0
-1
221.044
4.77
4.77
0
-1
251.164
3.38
3.38
0
-1
551.242
9.27
9.27
0
-1
501.21
4.88
4.88
0
-1
349.199
4.96
4.96
0
-1
587.471
10.11
10.11
0
-1
884.535
6.21
6.21
0
-1
259.06
4.79
4.79
0
-1
Alternariol
CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O
InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3
nan
nan
nan
Coumarins
Isocoumarins
Shikimates and Phenylpropanoids
310.238
7.85
7.85
0
-1
298.274
5.85
5.85
0
-1
289.107
3.42
3.42
0
-1
587.32
5.38
5.38
0
-1
393.152
2.46
2.46
0
-1
275.128
4.96
4.96
0
-1
401.158
4.03
4.03
0
-1
349.199
5.01
5.01
0
-1
365.194
4.18
4.18
0
-1
797.389
10.49
10.49
0
-1
321.131
3.85
3.85
0
-1
423.29
5.67
5.67
0
-1
289.141
3.41
3.41
0
-1
173.498
7.06
7.06
0
-1
515.32
8.19
8.19
0
-1
395.221
10.12
10.12
0
-1
245.084
4.01
4.01
0
-1
438.153
3.32
3.32
0
-1
444.181
5.65
5.65
0
-1
309.097
4.55
4.55
0
-1
483.2
6.14
6.14
0
-1
539.351
9.7
9.7
0
-1
294.279
6.13
6.13
0
-1
635.333
8.46
8.46
0
-1
567.236
7.78
7.78
0
-1
419.316
11.85
11.85
0
-1
399.251
7.83
7.83
0
-1
0321_Tri(butoxyethyl)phosphate
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
"InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3"
Organic acids and derivatives
Organic phosphoric acids and derivatives
Phosphate esters
Glycerophospholipids
nan
Fatty acids
401.269
6.42
6.42
0
-1
333.168
3.94
3.94
0
-1
319.152
3.58
3.58
0
-1
1043.33
4.02
4.02
0
-1
324.254
8.26
8.26
0
-1
427.154
2.01
2.01
0
-1
578.346
7.71
7.71
0
-1
773.545
10.45
10.45
0
-1
347.111
2.92
2.92
0
-1
296.222
3.71
3.71
0
-1
825.383
9.62
9.62
0
-1
367.21
4.41
4.41
0
-1
349.199
4.36
4.36
0
-1
387.29
10.5
10.5
0
-1
576.295
8.56
8.56
0
-1
311.993
2.77
2.77
0
-1
257.19
4.15
4.15
0
-1
292.264
5.76
5.76
0
-1
375.142
3.71
3.71
0
-1
325.165
3.65
3.65
0
-1
602.406
10.31
10.31
0
-1
261.112
4.92
4.92
0
-1
221.078
1.98
1.98
0
-1
382.165
6.61
6.61
0
-1
393.203
4.26
4.26
0
-1
279.251
5.78
5.78
0
-1
351.215
6.05
6.05
0
-1
571.288
6.26
6.26
0
-1
304.3
6.78
6.78
0
-1
442.317
8.13
8.13
0
-1
541.241
6.2
6.2
0
-1
262.144
5.84
5.84
0
-1
351.269
7.34
7.34
0
-1
347.183
4.7
4.7
0
-1
177.052
2.64
2.64
0
-1
359.147
4.46
4.46
0
-1
286.107
6.27
6.27
0
-1
611.21
5.05
5.05
0
-1
551.241
9.4
9.4
0
-1
173.498
5.63
5.63
0
-1
838.414
10.65
10.65
0
-1
272.201
7.02
7.02
0
-1
329.1
3.6
3.6
0
-1
447.288
11.24
11.24
0
-1
217.122
4.01
4.01
0
-1
493.205
5.07
5.07
0
-1
265.107
2.81
2.81
0
-1
209.081
6.08
6.08
0
-1
333.038
7.15
7.15
0
-1
289.107
3.48
3.48
0
-1
303.086
3.03
3.03
0
-1
289.18
4.19
4.19
0
-1
449.208
6.91
6.91
0
-1
702.258
4.44
4.44
0
-1
475.306
7.51
7.51
0
-1
221.078
2.03
2.03
0
-1
489.285
7.38
7.38
0
-1
317.115
1.99
1.99
0
-1
325.165
3.81
3.81
0
-1
659.288
9.75
9.75
0
-1
664.244
5.65
5.65
0
-1
355.285
7.74
7.74
0
-1
383.132
2.08
2.08
0
-1
315.065
7.14
7.14
0
-1
503.226
4.43
4.43
0
-1
678.235
7.28
7.28
0
-1
539.228
3.83
3.83
0
-1
499.27
3.64
3.64
0
-1
655.434
9.45
9.45
0
-1
443.28
7.67
7.67
0
-1
259.133
3.94
3.94
0
-1
489.224
6.01
6.01
0
-1
331.189
5.22
5.22
0
-1
479.189
3.55
3.55
0
-1
1575.81
10.58
10.58
0
-1
866.343
7.15
7.15
0
-1
433.184
5.89
5.89
0
-1
433.093
4.35
4.35
0
-1
1031.75
11.85
11.85
0
-1
885.403
3.64
3.64
0
-1
417.189
5.85
5.85
0
-1
231.138
4.64
4.64
0
-1
275.091
3.97
3.97
0
-1
507.366
10.94
10.94
0
-1
547.231
9.1
9.1
0
-1
377.196
6.06
6.06
0
-1
719.334
9.65
9.65
0
-1
469.186
8.59
8.59
0
-1
233.081
2.75
2.75
0
-1
292.191
9.29
9.29
0
-1
494.263
6.83
6.83
0
-1
349.199
4.56
4.56
0
-1
493.259
10.49
10.49
0
-1
533.382
10.98
10.98
0
-1
463.245
6.35
6.35
0
-1
555.293
7.25
7.25
0
-1
219.065
3.99
3.99
0
-1
Spectral Match to 2,6-Di-tert-butyl-4-hydroxymethylphenol from NIST14
nan
nan
nan
nan
nan
nan
nan
nan
327.084
3.16
3.16
0
-1
393.225
5.26
5.26
0
-1
677.271
4.32
4.32
0
-1
333.133
3.8
3.8
0
-1
321.131
3.15
3.15
0
-1
209.06
5.95
5.95
0
-1
290.212
4.93
4.93
0
-1
358.127
3.59
3.59
0
-1
413.208
5.12
5.12
0
-1
515.319
8.14
8.14
0
-1
555.259
4.22
4.22
0
-1
433.094
1.98
1.98
0
-1
395.207
5.18
5.18
0
-1
297.133
3.69
3.69
0
-1
915.451
6.45
6.45
0
-1
449.088
3.18
3.18
0
-1
317.1
5.09
5.09
0
-1
381.207
5.39
5.39
0
-1
827.542
6.2
6.2
0
-1
335.22
5.9
5.9
0
-1
282.243
5.03
5.03
0
-1
155.07
2.56
2.56
0
-1
416.171
3.31
3.31
0
-1
319.225
7.54
7.54
0
-1
1045.53
11.81
11.81
0
-1
783.408
10.96
10.96
0
-1
390.135
3.98
3.98
0
-1
353.284
6.66
6.66
0
-1
261.112
3.24
3.24
0
-1
715.346
9.52
9.52
0
-1
303.084
2.83
2.83
0
-1
457.296
7.53
7.53
0
-1
375.088
5.18
5.18
0
-1
301.105
5.76
5.76
0
-1
425.267
6.25
6.25
0
-1
259.206
6.06
6.06
0
-1
406.187
4.93
4.93
0
-1
495.834
1.05
1.05
0
-1
481.293
9.52
9.52
0
-1
561.247
7.83
7.83
0
-1
206.081
5.86
5.86
0
-1
273.146
3.74
3.74
0
-1
689.496
10.33
10.33
0
-1
231.065
3.62
3.62
0
-1
697.321
7.68
7.68
0
-1
305.136
3.72
3.72
0
-1
483.275
2.95
2.95
0
-1
194.081
5.86
5.86
0
-1
842.577
5.6
5.6
0
-1
255.102
4.77
4.77
0
-1
315.193
7.91
7.91
0
-1
565.242
7.47
7.47
0
-1
445.295
7.08
7.08
0
-1
783.408
11.18
11.18
0
-1
552.26
7.21
7.21
0
-1
491.24
6.55
6.55
0
-1
853.561
7.07
7.07
0
-1
497.29
5.37
5.37
0
-1
390.123
5.65
5.65
0
-1
582.343
7.53
7.53
0
-1
219.174
7.46
7.46
0
-1
883.461
7.38
7.38
0
-1
345.074
3.77
3.77
0
-1
317.211
5.26
5.26
0
-1
427.212
3.63
3.63
0
-1
408.051
3.45
3.45
0
-1
485.194
6.46
6.46
0
-1
461.29
6.6
6.6
0
-1
495.146
10.13
10.13
0
-1
333.133
4.17
4.17
0
-1
574.411
8.66
8.66
0
-1
211.133
2.94
2.94
0
-1
321.258
7.1
7.1
0
-1
432.179
7.27
7.27
0
-1
359.186
6.09
6.09
0
-1
209.117
2.87
2.87
0
-1
215.143
4.53
4.53
0
-1
351.215
4.71
4.71
0
-1
321.11
3.66
3.66
0
-1
405.133
3.62
3.62
0
-1
738.422
9.53
9.53
0
-1
567.366
10.71
10.71
0
-1
429.373
12.17
12.17
0
-1
639.229
3.53
3.53
0
-1
375.215
6.0
6.0
0
-1
223.06
6.17
6.17
0
-1
526.125
9.67
9.67
0
-1
603.255
6.52
6.52
0
-1
349.201
5.91
5.91
0
-1
345.131
4.43
4.43
0
-1
469.22
5.5
5.5
0
-1
551.242
9.34
9.34
0
-1
584.359
7.26
7.26
0
-1
541.314
10.15
10.15
0
-1
557.346
9.63
9.63
0
-1
443.335
9.05
9.05
0
-1
563.35
9.22
9.22
0
-1
961.456
9.62
9.62
0
-1
359.147
5.19
5.19
0
-1
567.366
10.11
10.11
0
-1
227.107
4.77
4.77
0
-1
268.118
2.73
2.73
0
-1
479.207
3.84
3.84
0
-1
349.212
4.47
4.47
0
-1
431.067
4.85
4.85
0
-1
443.316
11.5
11.5
0
-1
289.141
2.54
2.54
0
-1
289.107
3.03
3.03
0
-1
250.144
3.35
3.35
0
-1
292.163
2.71
2.71
0
-1
337.236
6.48
6.48
0
-1
467.131
6.57
6.57
0
-1
191.07
3.3
3.3
0
-1
547.16
7.98
7.98
0
-1
403.285
7.13
7.13
0
-1
301.105
5.21
5.21
0
-1
543.351
9.1
9.1
0
-1
303.084
3.55
3.55
0
-1
1040.57
11.83
11.83
0
-1
387.29
6.37
6.37
0
-1
263.128
7.1
7.1
0
-1
349.163
5.13
5.13
0
-1
587.284
5.01
5.01
0
-1
387.144
6.88
6.88
0
-1
189.055
2.36
2.36
0
-1
531.366
10.52
10.52
0
-1
317.137
3.99
3.99
0
-1
305.136
4.3
4.3
0
-1
331.916
1.05
1.05
0
-1
837.411
5.38
5.38
0
-1
271.169
4.21
4.21
0
-1
393.316
12.06
12.06
0
-1
515.32
8.09
8.09
0
-1
439.148
6.05
6.05
0
-1
321.243
10.25
10.25
0
-1
219.031
1.13
1.13
0
-1
"(2S,1R,4R,5R)-4-methoxy-7,7-dimethyl-3,6,8-trioxabicyclo[3.3.0]octane-2-carbox ylic acid CollisionEnergy:102040"
COC1OC(C(=O)O)C2OC(C)(C)OC12
"InChI=1S/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/t4-,5+,6-,8-/m1/s1"
Organic oxygen compounds
Organooxygen compounds
Ethers
nan
nan
nan
527.228
3.84
3.84
0
-1
293.102
7.48
7.48
0
-1
307.118
3.12
3.12
0
-1
317.136
3.93
3.93
0
-1
560.359
8.77
8.77
0
-1
340.285
6.98
6.98
0
-1
511.233
3.84
3.84
0
-1
265.107
3.78
3.78
0
-1
534.365
7.73
7.73
0
-1
542.242
7.07
7.07
0
-1
317.1
5.04
5.04
0
-1
353.23
4.39
4.39
0
-1
529.28
3.63
3.63
0
-1
853.45
7.01
7.01
0
-1
459.311
9.81
9.81
0
-1
559.361
10.2
10.2
0
-1
351.215
4.13
4.13
0
-1
803.35
5.28
5.28
0
-1
304.155
5.08
5.08
0
-1
308.122
3.5
3.5
0
-1
170.118
2.5
2.5
0
-1
unknow
nan
nan
nan
nan
nan
nan
364.191
7.25
7.25
0
-1
428.316
6.38
6.38
0
-1
378.155
5.58
5.58
0
-1
511.175
3.95
3.95
0
-1
438.262
8.28
8.28
0
-1
303.123
6.76
6.76
0
-1
221.079
1.94
1.94
0
-1
362.197
6.21
6.21
0
-1
319.225
7.48
7.48
0
-1
593.26
4.01
4.01
0
-1
536.38
8.34
8.34
0
-1
567.236
8.4
8.4
0
-1
359.147
5.14
5.14
0
-1
219.065
3.05
3.05
0
-1
263.128
3.9
3.9
0
-1
611.429
6.99
6.99
0
-1
443.316
5.81
5.81
0
-1
307.118
4.62
4.62
0
-1
339.305
9.1
9.1
0
-1
-0.073
0
0.8408
0
1262
1261
360
-22.054
-22
0.637
0
1262
1267
360
-15.974
-15
0.6956
0
1279
1281
124
-30.011
-30
0.7813
0
1279
1285
124
-39.01
-39
0.8748
0
1279
1288
124
-30.011
-30
0.7618
0
652
741
367
174.033
174
0.7815
0
28
48
300
-45.601
-45
0.7259
0
238
108
134
-1.031
-1
0.7022
0
238
236
134
-262.12
-262
0.8511
0
814
1190
21
-215.189
-215
0.8377
0
814
1169
21
-144.025
-144
0.7973
0
814
1123
21
-202.173
-202
0.8017
0
814
187
21
-68.063
-68
0.8457
0
814
630
21
-67.971
-67
0.7954
0
814
631
21
-13.979
-13
0.8757
0
814
849
21
-29.974
-29
0.8464
0
814
874
21
-107.131
-107
0.8138
0
814
1070
21
-0.034
0
0.8641
0
112
110
345
-126.032
-126
0.7272
0
1053
749
13
-68.063
-68
0.7444
0
1053
877
13
-25.943
-25
0.6917
0
179
114
69
-16.032
-16
0.7225
0
179
235
69
-18.011
-18
0.7234
0
179
245
69
-171.093
-171
0.848
0
1039
1190
21
-124.162
-124
0.9064
0
1039
1169
21
-11.964
-11
0.8967
0
1039
995
21
-166.1
-166
0.8084
0
1039
1186
21
-16.104
-16
0.8924
0
1039
1070
21
-77.048
-77
0.8949
0
1039
849
21
-61.053
-61
0.8137
0
1039
874
21
-251.16
-251
0.8757
0
1039
1225
21
-500.312
-500
0.8457
0
1039
1284
21
-28.029
-28
0.7821
0
104
173
65
-13.979
-13
0.7618
0
104
83
65
-28.105
-28
0.7831
0
113
190
101
-27.995
-27
0.7916
0
113
188
101
-18.01
-18
0.8459
0
287
216
144
-2.015
-2
0.6428
0
99
97
225
-44.08
-44
0.5858
0
735
850
396
-18.011
-18
0.7726
0
299
222
144
-1.003
-1
0.8041
0
299
304
144
-11.964
-11
0.7659
0
366
307
505
-29.975
-29
0.9268
0
378
242
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nf_output/networking/filtered_pairs.tsv 0000644 0000000 0000000 00000072146 14616264140 017536 0 ustar root root CLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ
888 953 1 0.8762 -27.995
564 640 1 0.7151 -31.881
640 888 1 0.7228 -100.053
657 781 2 0.9085 -44.026
781 822 2 0.866 -13.907
781 823 2 0.8889 -14.016
781 829 2 0.7643 -15.019
781 856 2 0.8569 -28.032
781 884 2 0.8816 -44.026
781 946 2 0.8112 -72.057
781 993 2 0.9117 -88.052
781 1092 2 0.8056 -132.079
781 1102 2 0.8139 -146.095
704 823 2 0.9379 -44.027
822 823 2 0.9617 -0.109
823 829 2 0.771 -1.003
823 856 2 0.9047 -14.016
823 912 2 0.9502 -44.026
823 1040 2 0.945 -88.052
823 1102 2 0.7575 -132.079
745 856 2 0.9069 -44.027
822 856 2 0.8789 -14.125
829 856 2 0.698 -13.013
856 946 2 0.829 -44.025
856 1067 2 0.8623 -88.052
856 1102 2 0.7031 -118.063
704 912 2 0.9464 -88.053
822 912 2 0.8937 -44.135
829 912 2 0.7825 -43.023
884 912 2 0.9263 -14.016
912 946 2 0.8925 -14.015
912 1040 2 0.9558 -44.026
912 1092 2 0.6627 -74.037
912 1102 2 0.8035 -88.053
657 884 2 0.855 -88.052
884 946 2 0.8643 -28.031
884 993 2 0.8739 -44.026
884 1067 2 0.5913 -72.058
884 1102 2 0.7845 -102.069
704 1040 2 0.9272 -132.079
822 1040 2 0.8874 -88.161
829 1040 2 0.8289 -87.049
946 1040 2 0.7352 -30.011
993 1040 2 0.9231 -14.016
1040 1067 2 0.9055 -14.016
1040 1092 2 0.7187 -30.011
1040 1102 2 0.8411 -44.027
657 1092 2 0.6847 -176.105
704 1092 2 0.68 -162.090
745 1092 2 0.6693 -148.074
946 1092 2 0.829 -60.022
993 1092 2 0.7182 -44.027
1067 1092 2 0.7347 -15.995
1092 1102 2 0.8114 -14.016
657 745 2 0.9435 -28.031
704 745 2 0.9846 -14.016
745 946 2 0.8993 -88.052
745 1067 2 0.9156 -132.079
657 704 2 0.9437 -14.015
704 822 2 0.9057 -43.918
704 829 2 0.7751 -45.030
657 993 2 0.8821 -132.078
946 993 2 0.7428 -15.995
993 1067 2 0.891 -28.032
993 1102 2 0.7813 -58.043
946 1102 2 0.8173 -74.038
1067 1102 2 0.7748 -30.011
822 829 2 0.7671 -1.112
657 1067 2 0.5997 -160.110
946 1067 2 0.913 -44.027
202 206 3 0.9534 -0.129
202 207 3 0.7861 -1.004
210 991 3 0.8994 -273.174
261 991 3 0.8148 -259.195
726 991 3 0.8442 -110.089
944 991 3 0.814 -16.104
991 1001 3 0.8963 -4.031
991 1075 3 0.8294 -32.026
991 1205 3 0.8752 -238.120
991 1226 3 0.9567 -266.151
991 1234 3 0.8094 -282.146
991 1252 3 0.8985 -318.116
146 148 3 0.7825 -0.037
845 1245 3 0.8212 -365.121
879 1245 3 0.8171 -346.147
1050 1245 3 0.7834 -280.139
1224 1245 3 0.8704 -36.021
1235 1245 3 0.7959 -16.928
854 879 3 0.8668 -15.995
854 1050 3 0.8677 -82.003
460 1224 3 0.8002 -478.257
629 1224 3 0.8259 -410.194
800 1224 3 0.8258 -347.126
240 313 3 0.8862 -18.011
240 441 3 0.8544 -43.990
240 595 3 0.7891 -103.031
72 595 3 0.8602 -171.094
595 898 3 0.8187 -124.050
595 944 3 0.8644 -145.002
595 956 3 0.8599 -149.142
210 1205 3 0.831 -511.294
845 1205 3 0.835 -302.152
971 1205 3 0.8454 -243.077
1001 1205 3 0.9451 -234.089
1205 1226 3 0.9123 -28.031
1205 1234 3 0.8946 -44.026
1205 1244 3 0.8372 -60.021
1205 1248 3 0.8117 -67.042
1205 1252 3 0.9487 -79.996
413 1234 3 0.7986 -507.322
1001 1234 3 0.8395 -278.115
1193 1234 3 0.7942 -84.057
1215 1234 3 0.8757 -28.031
1226 1234 3 0.8603 -15.995
1234 1244 3 0.9676 -15.995
1234 1248 3 0.8083 -23.016
1234 1252 3 0.9052 -35.970
879 914 3 0.8095 -15.994
879 1050 3 0.8558 -66.008
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1053 input_spectra/specs_ms.mgf 1052 1053 579.257 0 6.6777 2188590.0
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1063 input_spectra/specs_ms.mgf 1062 1063 583.361 1 8.695933333333333 1966120.0
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143.085007 132.438004
144.080002 207.117996
173.498001 253.723007
242.257996 35.456001
260.105011 31.586
276.313995 34.195999
END IONS
BEGIN IONS
SCANS=38
PEPMASS=205.05
CHARGE=1
COLLISION_ENERGY=0.0
68.997002 131.434006
95.049004 115.341003
103.054001 190.873001
107.049004 111.260002
131.048996 149.046005
149.059006 194.727005
173.498993 18.539
END IONS
BEGIN IONS
SCANS=39
PEPMASS=205.05
CHARGE=1
COLLISION_ENERGY=0.0
55.933998 161.011002
56.965 108.728996
81.069 73.925003
91.054001 80.540001
103.054001 82.653
114.971001 68.632004
121.064003 106.999001
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173.496994 131.658005
177.054001 106.700996
END IONS
BEGIN IONS
SCANS=40
PEPMASS=205.12199
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 44.389
91.054001 147.561996
105.07 67.761002
117.069 55.439999
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147.082993 451.17099
173.494003 27.166
END IONS
BEGIN IONS
SCANS=41
PEPMASS=206.08099
CHARGE=1
COLLISION_ENERGY=0.0
44.800999 75.400002
47.053001 84.962997
63.091999 78.445
64.752998 77.654999
84.640999 84.691002
105.386002 79.142998
133.417007 81.924004
134.059998 162.201996
163.061996 126.969002
END IONS
BEGIN IONS
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CHARGE=0
COLLISION_ENERGY=0.0
56.965 78.600998
57.935001 49.570999
65.038002 56.183998
91.054001 206.5
95.049004 79.477997
115.963997 198.813995
116.971001 86.877998
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149.059006 64.349998
173.498993 110.295998
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
41.037998 96.953003
43.033001 118.57
69.07 373.558014
95.084999 81.844002
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116.971001 77.346001
173.494995 34.077
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
59.93 54.002998
83.013 216.488998
92.025002 71.002998
117.959 142.677994
120.019997 186.218994
122.036003 403.677002
138.031006 221.531998
150.031006 510.373993
END IONS
BEGIN IONS
SCANS=45
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CHARGE=0
COLLISION_ENERGY=0.0
41.037998 42.858002
55.054001 90.081001
57.07 169.468002
69.07 54.577
117.959 110.941002
151.074997 88.452003
152.061996 443.622009
END IONS
BEGIN IONS
SCANS=46
PEPMASS=209.08099
CHARGE=0
COLLISION_ENERGY=0.0
43.018002 74.837997
59.93 147.401993
78.045998 456.898987
91.054001 603.471985
117.959 1004.47699
118.967003 470.153992
136.050995 734.632996
162.031006 2754.826904
173.498001 277.114014
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
43.018002 105.946999
67.054001 102.611
79.054001 56.282001
95.084999 468.458008
123.043999 56.716999
149.078003 83.93
173.494003 34.955002
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
43.018002 115.629997
70.065002 67.692001
79.054001 368.744995
95.049004 435.673004
122.036003 484.25
135.044006 457.516998
150.031006 313.07901
163.039001 502.132996
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
43.018002 30.638
67.054001 26.136999
68.997002 29.288
91.054001 63.169998
119.049004 37.903999
123.043999 362.346008
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165.054001 389.208008
173.5 4.73
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
55.054001 118.094002
71.012001 210.302994
85.028 314.764008
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113.023003 189.214996
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165.126999 20.247
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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44.049 35.404999
69.069 31.51
70.065002 842.75
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86.096001 501.429993
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154.072998 62.344002
155.154007 16.223
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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44.049 261.799988
67.054001 132.037003
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107.084999 165.505005
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153.089996 303.203003
END IONS
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COLLISION_ENERGY=0.0
56.965 93.968002
69.07 108.313004
78.012001 19.339001
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282.063995 23.552999
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312.075989 29.358
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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55.054001 113.372002
56.965 93.008003
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148.731995 171.285995
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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173.501007 81.920998
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
42.035 81.037003
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148.729996 514.427002
END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
43.018002 182.916
67.054001 115.931
91.054001 461.270996
105.07 347.859009
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144.093002 238.018997
172.087997 731.468994
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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69.07 897.812988
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159.115997 48.618
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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173.496994 51.049
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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91.054001 255.143005
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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91.054001 405.303986
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
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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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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198.067001 410.916992
END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
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END IONS
BEGIN IONS
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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53.423 40.662998
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END IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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COLLISION_ENERGY=0.0
67.054001 33.294998
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123.043999 477.739014
163.074997 33.366001
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169.048996 43.375
191.070007 106.776001
END IONS
BEGIN IONS
SCANS=99
PEPMASS=238.10699
CHARGE=1
COLLISION_ENERGY=0.0
43.018002 65.309998
44.049 84.598999
79.054001 92.949997
91.054001 377.027008
93.07 111.93
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151.074997 183.669998
162.031006 225.291
173.496994 952.934021
179.070007 408.925995
192.065002 630.26001
END IONS
BEGIN IONS
SCANS=100
PEPMASS=239.091
CHARGE=1
COLLISION_ENERGY=0.0
43.018002 250.604004
45.033001 37.965
79.054001 212.139999
91.054001 173.173996
105.07 213.697006
109.064003 258.704987
151.074997 384.540009
165.091003 237.703003
173.496994 159.826996
END IONS
BEGIN IONS
SCANS=101
PEPMASS=243.069
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 48.799999
85.010002 411.578003
91.054001 48.078999
97.010002 73.766998
113.042 76.278
129.0 97.955002
151.057007 39.633999
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197.061996 21.16
199.078003 159.257004
END IONS
BEGIN IONS
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PEPMASS=243.211
CHARGE=1
COLLISION_ENERGY=0.0
55.054001 19.690001
67.054001 38.09
79.054001 72.653999
81.07 50.98
91.054001 116.963997
117.069 79.248001
131.085007 187.253006
145.100998 98.962997
159.115997 77.482002
173.132004 71.283997
173.496002 187.389999
END IONS
BEGIN IONS
SCANS=103
PEPMASS=245.084
CHARGE=0
COLLISION_ENERGY=0.0
55.054001 204.931
58.994999 431.062012
67.054001 381.833008
79.054001 335.697998
81.07 835.375
95.084999 938.585022
123.080002 749.539978
173.496994 110.991997
189.054001 9.869
199.078003 2.117
END IONS
BEGIN IONS
SCANS=104
PEPMASS=245.117
CHARGE=1
COLLISION_ENERGY=0.0
55.054001 114.817001
56.991001 132.688004
70.065002 202.615997
79.054001 501.529999
81.07 927.596985
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161.059006 1082.873047
173.059006 205.737
173.496002 1594.680054
175.046997 448.059998
177.054001 294.096008
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
70.065002 325.597992
91.054001 16.062
93.07 15.371
98.059998 115.619003
103.054001 33.720001
120.080002 306.229004
154.072998 84.836998
172.110992 16.49
173.498001 68.780998
211.042999 5.366
END IONS
BEGIN IONS
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CHARGE=0
COLLISION_ENERGY=0.0
44.521999 7.234
46.783001 8.78
51.914001 8.839
69.07 143.404007
120.043999 68.892998
134.059998 279.772003
147.067001 905.216003
148.039001 326.919006
162.054993 250.942993
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
50.005001 74.805
53.672001 45.250999
70.065002 130.815002
91.054001 253.563995
93.07 230.130997
146.095993 799.005981
148.731995 72.330002
154.158005 323.186005
160.112 43.962002
173.496994 768.801025
END IONS
BEGIN IONS
SCANS=108
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CHARGE=0
COLLISION_ENERGY=0.0
55.054001 66.878998
56.965 133.576996
67.054001 71.523003
81.07 145.677002
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124.083 64.246002
132.962997 55.943001
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178.968002 29.823999
181.016998 29.292
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
55.018002 29.040001
55.337002 31.908001
91.054001 68.240997
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105.07 61.758999
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160.050995 70.600998
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173.496002 204.194
174.067001 52.769001
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
67.054001 931.10498
69.07 10213.385742
91.054001 3154.663086
95.049004 3097.870117
121.064003 4519.471191
124.085999 10892.623047
173.496994 1917.631958
179.070007 13780.058594
END IONS
BEGIN IONS
SCANS=111
PEPMASS=247.133
CHARGE=2
COLLISION_ENERGY=0.0
69.069 47.148998
95.084999 78.290001
109.064003 68.417
135.080002 103.311996
151.074997 117.211998
153.089996 74.555
173.496002 446.662994
END IONS
BEGIN IONS
SCANS=112
PEPMASS=247.16701
CHARGE=1
COLLISION_ENERGY=0.0
66.033997 107.084
69.07 923.317993
83.059998 122.827003
91.054001 259.813995
95.056 258.660004
121.064003 386.957001
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179.070007 1431.801025
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
55.054001 59.237999
59.049 33.507999
79.054001 40.832001
91.054001 86.642998
105.07 55.98
119.084999 74.528
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205.121994 326.057007
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
55.054001 13.603
59.049 12.1
79.054001 26.783001
91.054001 78.093002
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119.084999 57.810001
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201.089996 110.220001
203.141998 117.632004
216.113998 127.110001
END IONS
BEGIN IONS
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CHARGE=0
COLLISION_ENERGY=0.0
57.07 72.242996
59.049 322.321991
79.054001 266.658997
85.064003 82.848999
91.054001 638.638
105.07 443.319
135.080002 549.757019
165.091003 523.690002
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188.082993 205.498001
203.106003 184.362
END IONS
BEGIN IONS
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CHARGE=0
COLLISION_ENERGY=0.0
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95.049004 83.892998
105.069 94.959999
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173.5 86.241997
181.085007 691.088989
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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67.054001 80.292999
68.049004 85.280998
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173.496994 214.899002
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204.138 33.158001
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
67.054001 10.6
69.07 7.499
70.065002 898.708984
91.054001 7.64
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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59.049 36.91
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227.944 24.829
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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79.054001 137.014008
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195.080002 21.385
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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105.07 1165.005981
107.084999 1085.837036
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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93.07 47.249001
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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206.154007 429.164001
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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66.996002 3.59
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END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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213.054001 324.800995
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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173.494995 63.131001
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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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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COLLISION_ENERGY=0.0
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
BEGIN 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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CHARGE=1
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END IONS
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CHARGE=1
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COLLISION_ENERGY=0.0
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END IONS
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CHARGE=1
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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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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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COLLISION_ENERGY=0.0
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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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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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262.252014 88.851997
END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=0
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
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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END IONS
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END IONS
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268.109009 286.252991
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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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
BEGIN 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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END IONS
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CHARGE=1
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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147.281998 37.280998
148.451004 39.191002
173.496994 598.116028
216.061996 35.001999
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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183.115997 95.260002
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281.188995 55.096001
END IONS
BEGIN IONS
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PEPMASS=317.211
CHARGE=1
COLLISION_ENERGY=0.0
60.546001 20.615999
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167.085007 222.817993
173.496002 162.641006
197.132004 76.458
END IONS
BEGIN IONS
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PEPMASS=318.30099
CHARGE=1
COLLISION_ENERGY=0.0
55.054001 24.659
56.049 43.549999
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60.043999 644.414001
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270.278015 24.83
282.278015 107.177002
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
49.493 2.0
55.054001 42.465
85.064003 28.856001
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273.109009 12.583
END IONS
BEGIN IONS
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PEPMASS=319.116
CHARGE=1
COLLISION_ENERGY=0.0
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173.496002 252.179001
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300.93399 36.814999
END IONS
BEGIN IONS
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PEPMASS=319.15201
CHARGE=1
COLLISION_ENERGY=0.0
50.939999 48.174
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201.048996 96.017998
217.048996 92.237
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250.134995 22.489
END IONS
BEGIN IONS
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PEPMASS=319.15201
CHARGE=1
COLLISION_ENERGY=0.0
51.344002 43.419998
64.653 51.563999
66.342003 43.613998
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
64.449997 59.611
73.657997 61.731998
82.603996 63.594002
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125.519997 62.723999
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173.496994 502.410004
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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123.760002 57.095001
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194.341003 58.073002
END IONS
BEGIN IONS
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CHARGE=2
COLLISION_ENERGY=0.0
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81.069 192.617996
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419.082001 28.370001
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499.144989 43.202
500.147003 8.145
END IONS
BEGIN IONS
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CHARGE=2
COLLISION_ENERGY=0.0
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357.121002 29.74
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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234.074997 624.223022
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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261.110992 158.559998
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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84.959 34.096001
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END IONS
BEGIN IONS
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149.059006 13.412
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END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
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END IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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COLLISION_ENERGY=0.0
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148.731995 264.290009
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267.694 42.944
END IONS
BEGIN IONS
SCANS=397
PEPMASS=327.08401
CHARGE=1
COLLISION_ENERGY=0.0
59.938999 47.105999
63.384998 47.205002
69.785004 49.512001
78.192001 49.513
81.771004 200.600006
173.498001 466.463013
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195.080994 93.849998
END IONS
BEGIN IONS
SCANS=398
PEPMASS=327.21701
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 71.934998
79.054001 82.68
81.07 69.350998
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131.085007 60.737
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273.18399 230.052994
291.195007 111.846001
END IONS
BEGIN IONS
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PEPMASS=328.108
CHARGE=0
COLLISION_ENERGY=0.0
55.054001 29.294001
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79.054001 120.056
81.07 529.958008
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435.05899 1.675
459.061005 4.454
497.109985 7.314
515.120972 58.696999
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517.127991 1.091
END IONS
BEGIN IONS
SCANS=400
PEPMASS=328.15201
CHARGE=1
COLLISION_ENERGY=0.0
56.657001 23.868999
62.998001 19.35
68.099998 24.403
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173.496994 772.97998
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229.070007 137.171997
230.078003 40.403
244.057007 75.600998
258.072998 257.229004
259.080994 2174.404053
260.088013 81.305
END IONS
BEGIN IONS
SCANS=401
PEPMASS=328.21201
CHARGE=1
COLLISION_ENERGY=0.0
52.756001 32.862999
57.104 86.302002
59.049 66.044998
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153.091003 134.417007
173.498001 559.237
181.085007 174.363998
235.132004 11.326
265.143005 332.80899
270.123993 8.896
END IONS
BEGIN IONS
SCANS=402
PEPMASS=328.285
CHARGE=1
COLLISION_ENERGY=0.0
56.049 82.529999
60.043999 270.583008
67.054001 44.212002
74.059998 1876.322021
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163.360992 6.561
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229.869995 15.056
230.065002 14.834
230.835007 15.951
231.889008 17.891001
280.261993 8.638
292.263 6.332
END IONS
BEGIN IONS
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PEPMASS=329.10001
CHARGE=1
COLLISION_ENERGY=0.0
49.633999 36.293999
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54.799999 26.875999
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173.498001 2363.580078
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183.091003 31.927999
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237.419006 22.493999
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271.625 21.275
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END IONS
BEGIN IONS
SCANS=404
PEPMASS=329.10001
CHARGE=1
COLLISION_ENERGY=0.0
52.445999 59.727001
53.335999 54.882999
60.757999 54.889
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192.451004 54.848
195.231995 54.723999
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255.119995 70.889999
END IONS
BEGIN IONS
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PEPMASS=329.10001
CHARGE=1
COLLISION_ENERGY=0.0
57.789001 48.236
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70.582001 45.633999
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126.361 51.667999
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172.035004 59.094002
173.496994 455.445007
191.233002 48.694
223.332001 48.001999
END IONS
BEGIN IONS
SCANS=406
PEPMASS=329.17499
CHARGE=1
COLLISION_ENERGY=0.0
55.018002 94.003998
69.032997 204.078995
105.07 125.735001
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159.115997 588.570007
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287.127014 16.993
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
74.059998 28.650999
83.694 19.447001
86.790001 24.711
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206.080002 274.454987
220.095993 101.5
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274.143005 26.836
END IONS
BEGIN IONS
SCANS=408
PEPMASS=330.30099
CHARGE=0
COLLISION_ENERGY=0.0
55.054001 36.021
56.049 161.531998
60.043999 409.690002
74.059998 2904.291992
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264.268005 10.282
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294.278015 25.559999
300.289001 20.605
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
51.375 55.652
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68.935997 17.971001
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233.041 1729.151978
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287.125 484.408997
END IONS
BEGIN IONS
SCANS=410
PEPMASS=331.116
CHARGE=1
COLLISION_ENERGY=0.0
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76.653999 45.585999
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END IONS
BEGIN IONS
SCANS=411
PEPMASS=331.116
CHARGE=1
COLLISION_ENERGY=0.0
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88.706001 36.097
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235.061005 34.818001
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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265.046997 50.953999
END IONS
BEGIN IONS
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PEPMASS=331.15201
CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
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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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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CHARGE=0
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END IONS
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COLLISION_ENERGY=0.0
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81.069 796.190979
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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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END IONS
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COLLISION_ENERGY=0.0
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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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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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CHARGE=1
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END IONS
BEGIN IONS
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PEPMASS=337.16501
CHARGE=1
COLLISION_ENERGY=0.0
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304.537994 1.148
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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67.054001 40.196999
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239.057007 277.938995
END IONS
BEGIN IONS
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PEPMASS=337.23599
CHARGE=1
COLLISION_ENERGY=0.0
50.078999 50.071999
61.929001 50.637001
80.152 50.551998
98.239998 50.599998
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233.889999 53.258999
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
67.054001 122.978996
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81.069 187.509003
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109.100998 69.713997
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173.496994 164.615997
263.237 33.296001
END IONS
BEGIN IONS
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PEPMASS=338.34201
CHARGE=1
COLLISION_ENERGY=0.0
55.054001 399.390015
57.07 371.68399
69.07 514.041016
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149.132004 91.781998
173.496994 619.184998
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216.897995 10.611
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277.291992 9.907
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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74.955002 29.162001
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295.084015 34.007
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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297.113007 40.504002
END IONS
BEGIN IONS
SCANS=450
PEPMASS=339.30499
CHARGE=1
COLLISION_ENERGY=0.0
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173.496994 333.726013
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263.829987 15.429
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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105.069 18.134001
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304.153992 195.623001
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
52.006001 59.896
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67.054001 71.999001
81.069 100.012001
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276.016998 30.975
END IONS
BEGIN IONS
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PEPMASS=340.285
CHARGE=1
COLLISION_ENERGY=0.0
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280.263 524.950989
END IONS
BEGIN IONS
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PEPMASS=341.30499
CHARGE=1
COLLISION_ENERGY=0.0
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173.498001 802.835999
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268.487 17.416
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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PEPMASS=342.30099
CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
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CHARGE=1
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END IONS
BEGIN IONS
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END IONS
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END IONS
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END IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
BEGIN 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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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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281.148987 334.720001
END IONS
BEGIN IONS
SCANS=492
PEPMASS=349.25299
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 165.307007
81.07 193.632996
93.07 224.358994
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119.084999 244.718002
157.100998 219.061005
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173.496994 658.471008
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213.126999 492.987
255.173996 48.819
281.157013 42.044998
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293.218994 106.001999
307.204987 57.522999
END IONS
BEGIN IONS
SCANS=493
PEPMASS=350.16
CHARGE=1
COLLISION_ENERGY=0.0
51.292 53.659
54.801998 40.573002
59.046001 38.358002
61.054001 37.229
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173.498993 684.872986
175.037994 233.966995
176.621002 40.959
191.082001 42.066002
203.033005 317.050995
215.753998 43.326
259.096985 74.476997
END IONS
BEGIN IONS
SCANS=494
PEPMASS=350.16
CHARGE=1
COLLISION_ENERGY=0.0
69.069 50.472
91.054001 11.477
93.07 12.017
121.064003 48.380001
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218.080994 113.265999
236.091003 679.13501
246.074997 29.570999
264.085999 99.288002
304.153992 540.184021
END IONS
BEGIN IONS
SCANS=495
PEPMASS=351.215
CHARGE=1
COLLISION_ENERGY=0.0
53.112 32.570999
62.493999 35.924
68.476997 35.849998
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233.514999 40.379002
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267.105011 35.719002
277.070007 54.723999
293.052002 47.832001
305.175995 41.021999
331.915985 34.365002
END IONS
BEGIN IONS
SCANS=496
PEPMASS=351.215
CHARGE=1
COLLISION_ENERGY=0.0
52.320999 50.848999
53.603001 42.674
72.825996 41.689999
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84.887001 40.205002
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173.496002 971.260986
187.904999 37.032001
207.522995 39.914001
211.531998 36.417999
217.121002 62.098999
END IONS
BEGIN IONS
SCANS=497
PEPMASS=351.215
CHARGE=1
COLLISION_ENERGY=0.0
53.179001 24.25
56.964001 138.714996
63.478001 23.030001
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165.302002 22.434999
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179.069 55.666
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265.263 22.756001
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315.162994 265.661987
END IONS
BEGIN IONS
SCANS=498
PEPMASS=351.215
CHARGE=1
COLLISION_ENERGY=0.0
55.054001 26.892
56.964001 36.091
79.054001 27.445
79.801003 26.024
84.959 126.813004
135.080002 110.667
148.733002 149.481995
165.089996 198.063004
173.5 79.269997
249.042999 44.900002
267.053009 91.085999
269.795013 23.164
285.063995 22.871
315.179993 37.231998
END IONS
BEGIN IONS
SCANS=499
PEPMASS=351.215
CHARGE=1
COLLISION_ENERGY=0.0
52.554001 27.016001
55.054001 30.153
67.054001 48.548
81.07 33.424999
95.084999 89.75
108.651001 27.839001
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173.496994 488.274994
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197.751999 26.693001
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263.105011 28.412001
273.110992 56.674
275.063995 36.043999
END IONS
BEGIN IONS
SCANS=500
PEPMASS=351.26901
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 72.093002
93.07 99.339996
95.084999 107.503998
107.084999 73.616997
119.084999 82.485001
135.117004 74.388
148.731003 79.551003
173.498001 170.302994
197.132004 75.555
215.143005 134.781998
323.273987 30.381001
END IONS
BEGIN IONS
SCANS=501
PEPMASS=352.17599
CHARGE=1
COLLISION_ENERGY=0.0
55.054001 39.449001
72.081001 15.552
74.059998 16.333
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100.074997 111.108002
123.043999 32.348
142.121994 553.132019
148.731995 26.834
165.054001 44.268002
173.496002 101.290001
232.606003 13.632
248.916 13.848
END IONS
BEGIN IONS
SCANS=502
PEPMASS=352.17599
CHARGE=1
COLLISION_ENERGY=0.0
57.033001 22.573999
69.069 57.300999
71.049004 40.712002
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167.033005 129.076004
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193.048996 34.424999
195.028 68.436996
218.666 12.898
258.718994 12.469
265.105988 45.813
289.106995 52.453999
END IONS
BEGIN IONS
SCANS=503
PEPMASS=353.15701
CHARGE=1
COLLISION_ENERGY=0.0
57.07 34.132999
78.871002 31.464001
80.205002 31.493999
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164.692993 38.286999
173.496994 473.416992
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290.619995 38.313
323.145996 137.815994
END IONS
BEGIN IONS
SCANS=504
PEPMASS=353.23199
CHARGE=1
COLLISION_ENERGY=0.0
56.965 94.079002
67.054001 191.278
81.069 253.375
91.054001 383.535004
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105.069 265.619995
173.496994 1879.631958
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239.179001 24.367001
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296.050995 38.066002
299.200012 7.418
END IONS
BEGIN IONS
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PEPMASS=353.23001
CHARGE=1
COLLISION_ENERGY=0.0
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80.889 61.188999
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199.966003 66.067001
246.656006 67.448997
END IONS
BEGIN IONS
SCANS=506
PEPMASS=353.23001
CHARGE=1
COLLISION_ENERGY=0.0
57.07 59.798
88.306 56.458
94.800003 52.983002
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299.200012 86.267998
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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93.07 60.869999
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225.162994 25.323999
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255.210999 24.731001
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325.289001 22.895
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
55.054001 47.438
67.054001 163.005997
69.07 59.084999
81.07 186.770996
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297.468994 5.565
308.898987 9.722
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
55.018002 42.151001
69.032997 173.063995
81.07 120.339996
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229.121994 91.089996
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269.117004 142.414001
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311.164001 132.459
END IONS
BEGIN IONS
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CHARGE=0
COLLISION_ENERGY=0.0
81.069 733.466003
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95.084999 781.268005
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317.207001 5.007
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
53.487 17.815001
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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PEPMASS=359.147
CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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173.496002 616.525024
END IONS
BEGIN IONS
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PEPMASS=359.147
CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
SCANS=516
PEPMASS=359.147
CHARGE=1
COLLISION_ENERGY=0.0
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58.348 38.804001
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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93.07 61.358002
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325.858002 20.018
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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67.054001 69.917999
73.389 53.751999
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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248.126999 1032.469971
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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303.119995 237.718002
END IONS
BEGIN IONS
SCANS=523
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CHARGE=1
COLLISION_ENERGY=0.0
51.528 20.632999
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181.085007 427.862
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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319.100006 35.965
END IONS
BEGIN IONS
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CHARGE=0
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
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COLLISION_ENERGY=0.0
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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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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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111.043999 79.703003
147.065002 77.641998
148.727005 234.223999
173.498993 251.942993
268.319 46.568001
280.217987 46.334
281.355988 44.695
282.94101 40.431
END IONS
BEGIN IONS
SCANS=537
PEPMASS=371.29501
CHARGE=1
COLLISION_ENERGY=0.0
81.069 857.054993
93.069 345.125
95.084999 773.367981
107.084999 688.112976
109.100998 457.046997
121.100998 408.056
173.494995 388.811005
187.147995 23.659
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261.18399 94.852997
275.200012 34.109001
289.216003 46.048
295.240997 31.634001
297.256989 128.248001
323.272003 37.988998
END IONS
BEGIN IONS
SCANS=538
PEPMASS=372.142
CHARGE=1
COLLISION_ENERGY=0.0
65.291 52.431
93.542 53.338001
95.111 47.583
96.891998 56.984001
101.058998 50.888
108.542 47.424
173.496994 691.35199
END IONS
BEGIN IONS
SCANS=539
PEPMASS=372.181
CHARGE=1
COLLISION_ENERGY=0.0
69.069 11.614
78.032997 62.200001
80.049004 17.584
96.043999 20.893999
106.028 303.576996
124.039001 324.893005
173.494003 21.754
179.070007 22.674
181.085007 18.371
239.039001 1.995
286.106995 182.334
END IONS
BEGIN IONS
SCANS=540
PEPMASS=373.12601
CHARGE=1
COLLISION_ENERGY=0.0
55.703999 3.305
58.672001 16.732
92.237999 19.124001
93.280998 7.973
95.084999 4.09
117.370003 18.948999
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191.031006 9.281
193.449997 18.999001
260.841003 3.196
269.712006 23.993999
278.661987 18.92
297.468994 2.855
313.104004 1501.349976
END IONS
BEGIN IONS
SCANS=541
PEPMASS=373.21301
CHARGE=1
COLLISION_ENERGY=0.0
52.646999 20.252001
65.415001 15.924
74.273003 27.143999
86.761002 19.606001
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165.658997 15.443
173.496994 400.019989
176.070007 24.316999
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243.112 94.867996
244.119995 51.402
245.128006 65.061996
259.143005 562.517029
289.118011 156.5
303.132996 369.108002
END IONS
BEGIN IONS
SCANS=542
PEPMASS=375.08801
CHARGE=1
COLLISION_ENERGY=0.0
59.561001 57.862999
81.072998 123.138
91.362999 50.742001
135.149994 59.291
164.078995 51.403
173.496994 465.507996
210.682999 47.441002
216.591995 43.012001
222.431 50.659
247.843002 50.943001
END IONS
BEGIN IONS
SCANS=543
PEPMASS=375.142
CHARGE=1
COLLISION_ENERGY=0.0
54.087002 51.301998
58.130001 48.921001
60.845001 55.473
73.121002 46.361
74.875 49.911999
108.429001 52.792
173.498001 496.972992
215.559006 50.271999
223.167999 147.994995
END IONS
BEGIN IONS
SCANS=544
PEPMASS=375.142
CHARGE=1
COLLISION_ENERGY=0.0
79.170998 31.621
84.100998 35.395
95.874001 31.629999
96.776001 33.875
109.496002 30.579
173.056 36.578999
173.494995 368.815002
207.098999 205.546005
219.514008 34.008999
225.024002 42.969002
236.839005 32.548
241.130997 31.603001
277.617004 32.523998
331.152008 52.306
END IONS
BEGIN IONS
SCANS=545
PEPMASS=375.181
CHARGE=1
COLLISION_ENERGY=0.0
57.07 28.129
69.032997 323.240997
81.07 139.005997
105.07 180.774002
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131.085007 179.563004
159.115997 487.227997
187.110992 175.248001
201.126999 191.432999
229.121994 130.845001
247.132004 81.105003
269.117004 102.584
271.131989 41.668999
297.112 115.313004
311.164001 154.729004
329.174011 277.855011
END IONS
BEGIN IONS
SCANS=546
PEPMASS=375.21399
CHARGE=0
COLLISION_ENERGY=0.0
57.07 27.184999
69.032997 85.579002
81.069 36.030998
91.054001 40.687
117.069 46.490002
129.054001 72.460999
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159.115997 132.578003
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187.110992 47.247002
201.126999 56.473999
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247.132004 20.205
269.115997 32.493999
297.110992 36.591
311.164001 37.339001
329.174011 85.394997
339.15799 95.264
END IONS
BEGIN IONS
SCANS=547
PEPMASS=375.215
CHARGE=1
COLLISION_ENERGY=0.0
61.706001 30.061001
68.007004 31.322001
69.032997 44.09
79.054001 31.92
91.054001 41.712002
148.729004 190.332993
159.117004 50.750999
160.119995 67.195999
173.494995 162.074005
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228.212006 32.866001
270.121002 37.636002
280.321991 36.481998
285.800995 27.764
312.165985 52.474998
330.177002 49.417
340.162994 81.768997
END IONS
BEGIN IONS
SCANS=548
PEPMASS=376.21201
CHARGE=1
COLLISION_ENERGY=0.0
52.966999 3.675
56.965 19.672001
69.07 153.927994
93.081001 8.328
110.974998 3.847
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194.080994 473.994995
205.072998 68.582001
206.080994 1735.208984
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261.13501 50.944
262.143005 758.341003
274.143005 91.339996
308.148987 27.202999
317.178009 80.188004
330.205994 1556.527954
END IONS
BEGIN IONS
SCANS=549
PEPMASS=377.19601
CHARGE=1
COLLISION_ENERGY=0.0
57.07 55.237
69.032997 252.123993
93.07 74.080002
105.07 69.481003
107.084999 250.153
121.064003 174.091003
129.054001 213.488007
161.132004 61.275002
173.501007 106.757004
203.141998 97.183998
231.117996 129.597
249.147995 77.718002
289.106995 32.611
291.158997 25.261999
313.179993 101.169998
331.19101 27.518
END IONS
BEGIN IONS
SCANS=550
PEPMASS=377.23001
CHARGE=1
COLLISION_ENERGY=0.0
55.410999 49.259998
56.255001 49.566002
64.483002 56.987
80.293999 49.768002
89.445999 52.255001
98.601997 51.702
148.733994 317.807007
149.539993 54.765999
158.716003 53.948002
173.5 263.940002
END IONS
BEGIN IONS
SCANS=551
PEPMASS=377.32101
CHARGE=1
COLLISION_ENERGY=0.0
57.07 26.823999
69.07 173.046997
81.069 61.882
83.084999 45.165001
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142.076996 63.099998
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171.115997 37.001999
173.494003 84.331001
229.617004 17.458
234.115997 17.68
251.154999 18.076
253.194 23.561001
END IONS
BEGIN IONS
SCANS=552
PEPMASS=378.155
CHARGE=1
COLLISION_ENERGY=0.0
53.585999 3.271
69.07 29.822001
78.571999 3.619
99.007004 3.688
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250.070007 88.353996
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314.138 50.040001
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332.148987 134.983994
END IONS
BEGIN IONS
SCANS=553
PEPMASS=379.21201
CHARGE=1
COLLISION_ENERGY=0.0
59.025002 25.128
67.054001 49.793999
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233.153 94.246002
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315.194 49.442001
343.190002 39.522999
END IONS
BEGIN IONS
SCANS=554
PEPMASS=379.33701
CHARGE=1
COLLISION_ENERGY=0.0
57.07 114.696999
67.054001 22.750999
69.07 767.27002
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307.502014 9.332
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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93.07 46.405998
119.049004 21.714001
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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349.627991 4.509
END IONS
BEGIN IONS
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CHARGE=0
COLLISION_ENERGY=0.0
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69.07 34.360001
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312.13501 118.713997
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
58.967999 19.094999
62.674 14.067
69.07 10.122
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270.112 95.117996
281.067993 119.612
296.09201 721.721985
END IONS
BEGIN IONS
SCANS=559
PEPMASS=383.116
CHARGE=1
COLLISION_ENERGY=0.0
55.054001 75.921997
67.054001 311.212006
79.054001 105.038002
81.07 682.882019
95.084999 863.754028
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167.033005 1101.302979
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273.112 262.152008
285.112 27.709
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329.084015 18.593
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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69.109001 68.239998
74.639999 73.244003
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END IONS
BEGIN IONS
SCANS=561
PEPMASS=383.13199
CHARGE=1
COLLISION_ENERGY=0.0
56.439999 88.518997
61.618999 77.344002
82.240997 88.530998
102.153999 80.553001
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173.498001 411.546997
END IONS
BEGIN IONS
SCANS=562
PEPMASS=383.22198
CHARGE=0
COLLISION_ENERGY=0.0
52.341 7.532
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69.069 122.625
91.054001 66.078003
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END IONS
BEGIN IONS
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CHARGE=0
COLLISION_ENERGY=0.0
81.069 211.311005
93.069 215.201996
95.084999 206.404007
105.069 231.589005
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273.110992 25.952999
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337.252014 13.66
END IONS
BEGIN IONS
SCANS=564
PEPMASS=383.33099
CHARGE=0
COLLISION_ENERGY=0.0
67.054001 28.591999
69.069 158.503998
83.084999 38.720001
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END IONS
BEGIN IONS
SCANS=565
PEPMASS=384.17899
CHARGE=0
COLLISION_ENERGY=0.0
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81.069 37.540001
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286.105011 21.945999
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
56.556999 10.643
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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85.028 39.131001
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END IONS
BEGIN IONS
SCANS=568
PEPMASS=385.27399
CHARGE=1
COLLISION_ENERGY=0.0
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93.07 907.892029
95.084999 1162.713989
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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278.10199 42.544998
300.158997 434.591003
306.096985 20.947001
324.106995 1.503
328.153992 56.004002
END IONS
BEGIN IONS
SCANS=581
PEPMASS=393.10101
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 34.694
81.07 58.028
85.010002 48.408001
113.042 48.658001
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141.054001 39.112999
167.033005 114.772003
173.494995 59.801998
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273.110992 44.915001
277.015991 39.261002
301.088989 30.707001
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313.104004 20.004999
329.084015 83.081001
END IONS
BEGIN IONS
SCANS=582
PEPMASS=393.15201
CHARGE=1
COLLISION_ENERGY=0.0
61.884998 5.032
62.111 4.773
72.543999 5.149
106.494003 6.136
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173.494003 43.084999
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240.087006 175.108994
300.109009 196.251999
300.61499 5.416
333.130005 5.216
361.123993 17.118999
END IONS
BEGIN IONS
SCANS=583
PEPMASS=393.19101
CHARGE=1
COLLISION_ENERGY=0.0
57.07 137.089005
69.032997 321.579987
93.07 85.487999
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113.023003 213.360001
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159.115997 160.811005
183.065002 113.537003
187.110992 60.694
201.126999 121.43
229.121994 106.982002
247.132004 94.304001
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297.112 46.705002
311.164001 40.999001
329.174011 136.132004
339.158997 160.052002
347.042999 73.499001
357.169006 292.127014
END IONS
BEGIN IONS
SCANS=584
PEPMASS=393.203
CHARGE=1
COLLISION_ENERGY=0.0
62.060001 8.778
69.07 5.874
69.835999 5.687
79.054001 7.827
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147.067001 24.879999
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174.054001 161.149994
176.070007 38.764999
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277.117004 52.507
279.132996 146.748993
295.127991 210.567993
309.106995 45.707001
323.122986 429.558014
END IONS
BEGIN IONS
SCANS=585
PEPMASS=393.203
CHARGE=1
COLLISION_ENERGY=0.0
54.570999 16.153999
81.069 28.856001
86.059998 412.178009
96.080002 27.009001
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165.054001 45.316002
166.121994 52.969002
173.498993 113.906998
183.149002 86.013
193.048996 30.732
244.824997 17.216
END IONS
BEGIN IONS
SCANS=586
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CHARGE=1
COLLISION_ENERGY=0.0
91.054001 18.111
131.085007 28.540001
159.080002 48.324001
188.082993 42.139
189.089996 36.441002
191.106003 81.681
203.106003 172.087006
215.106003 35.332001
229.121994 31.542
303.138 75.750999
305.117004 67.528999
332.140991 76.244003
351.158997 145.356003
361.179993 106.947998
END IONS
BEGIN IONS
SCANS=587
PEPMASS=393.22501
CHARGE=1
COLLISION_ENERGY=0.0
85.736 39.201
85.942001 40.577
86.335999 40.862
92.123001 38.298
114.065002 44.453999
148.731995 335.218994
173.494003 215.225006
243.067993 40.824001
264.684998 38.695999
273.882996 38.229
289.260986 45.959999
316.082001 39.424999
337.618988 43.028999
END IONS
BEGIN IONS
SCANS=588
PEPMASS=393.31601
CHARGE=1
COLLISION_ENERGY=0.0
69.07 86.135002
71.887001 35.262001
81.205002 46.620998
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148.731003 242.619995
173.496994 225.561996
215.117996 38.632
234.095001 39.585999
264.665985 35.695
268.181 111.572998
278.192993 38.025002
END IONS
BEGIN IONS
SCANS=589
PEPMASS=394.16901
CHARGE=1
COLLISION_ENERGY=0.0
61.009998 25.870001
69.07 13.871
102.358002 6.061
173.498001 68.455002
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206.080994 27.356001
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232.095993 283.040985
250.070999 25.445
276.085999 16.549
278.10199 95.552002
300.158997 249.300995
346.164001 83.736
END IONS
BEGIN IONS
SCANS=590
PEPMASS=394.186
CHARGE=1
COLLISION_ENERGY=0.0
81.07 46.323002
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87.043999 108.287003
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184.132996 367.222992
193.048996 21.400999
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242.759003 7.516
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373.84201 8.622
END IONS
BEGIN IONS
SCANS=591
PEPMASS=395.116
CHARGE=1
COLLISION_ENERGY=0.0
58.994999 100.252998
79.054001 90.115997
81.07 758.0
86.989998 71.204002
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105.0 30.198999
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203.072998 158.093994
245.117004 33.631001
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263.127014 5.421
273.112 43.259998
332.988007 1.937
END IONS
BEGIN IONS
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CHARGE=0
COLLISION_ENERGY=0.0
57.07 109.987
69.069 28.243
95.084999 37.341999
107.084999 25.865999
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294.049011 67.620003
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363.119995 209.636002
END IONS
BEGIN IONS
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PEPMASS=395.207
CHARGE=1
COLLISION_ENERGY=0.0
57.07 79.900002
69.032997 225.130005
93.07 173.556
95.084999 120.665001
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359.184998 194.352005
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
57.935001 50.375999
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69.069 100.611
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349.187988 300.726013
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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81.069 43.624001
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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93.07 99.561996
95.084999 133.845993
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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93.07 56.979
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
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93.069 463.032013
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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CHARGE=1
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
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END IONS
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
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END IONS
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END IONS
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END IONS
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171.115997 48.946999
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211.147995 72.289001
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251.179001 22.263
255.173996 46.008999
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307.204987 34.344002
321.256989 355.411987
331.242004 17.756001
332.028992 4.298
349.252014 1424.904053
END IONS
BEGIN IONS
SCANS=621
PEPMASS=409.311
CHARGE=1
COLLISION_ENERGY=0.0
57.07 109.579002
69.07 1060.777954
71.050003 2183.124023
81.07 338.256989
83.084999 262.238007
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148.729996 157.847
171.115997 98.336998
173.496002 572.265991
183.115997 74.850998
211.147003 277.480011
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267.174011 222.070999
269.187988 412.902008
321.221008 79.964996
333.902008 3.346
335.165985 14.489
374.101013 0.775
389.32901 1.27
END IONS
BEGIN IONS
SCANS=622
PEPMASS=410.16299
CHARGE=1
COLLISION_ENERGY=0.0
58.210999 4.542
59.662998 4.985
82.112 5.349
96.822998 5.06
111.112999 5.976
116.167 6.484
148.050995 7.112
163.061996 9.893
173.498993 39.126999
191.057007 26.952
206.080002 68.217003
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232.095993 73.342003
250.070007 72.167999
276.085999 33.056
277.093994 21.136999
278.10199 250.856995
300.158997 49.387001
318.132996 9.628
346.164001 270.414001
END IONS
BEGIN IONS
SCANS=623
PEPMASS=410.164
CHARGE=0
COLLISION_ENERGY=0.0
67.054001 33.179001
81.07 79.628998
86.059998 79.294998
95.084999 150.548004
120.046997 114.264
123.080002 127.773003
167.033005 111.890999
177.054001 42.740002
193.048996 103.042
195.028 43.966
205.048996 37.046001
245.117004 17.507999
273.112 59.118999
END IONS
BEGIN IONS
SCANS=624
PEPMASS=410.19699
CHARGE=1
COLLISION_ENERGY=0.0
54.924 8.462
69.07 33.641998
91.054001 1052.135986
103.054001 46.263
104.061996 57.693001
105.07 275.513
173.496994 78.568001
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194.080994 67.042999
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219.136993 44.865002
280.096985 41.943001
281.104004 109.973
294.112 41.389
295.119995 59.508999
296.127991 1807.824951
342.132996 68.613998
350.255005 10.555
END IONS
BEGIN IONS
SCANS=625
PEPMASS=410.306
CHARGE=1
COLLISION_ENERGY=0.0
55.054001 35.02
81.069 273.821014
93.069 355.859985
105.069 504.61499
107.084999 381.960999
119.084999 430.157013
159.115997 198.723999
173.496994 653.104004
215.141998 95.480003
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255.210007 82.333
269.225006 17.660999
293.226013 14.024
323.274994 12.176
328.20401 16.469999
349.618988 16.134001
351.268005 327.044006
352.261993 10.352
END IONS
BEGIN IONS
SCANS=626
PEPMASS=411.11099
CHARGE=1
COLLISION_ENERGY=0.0
81.07 132.783005
85.013 323.578003
95.084999 91.662003
123.043999 2859.684082
165.091003 316.092987
167.033005 235.514008
169.048996 1117.187012
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199.078003 200.320999
225.057007 47.001999
243.067993 852.130005
273.112 52.858002
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347.093994 12.3
357.07901 4.157
365.105011 4.017
371.559998 2.926
375.089996 44.641998
END IONS
BEGIN IONS
SCANS=627
PEPMASS=411.202
CHARGE=1
COLLISION_ENERGY=0.0
58.466999 9.311
69.032997 23.545
69.694 9.36
81.069 9.942
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148.729996 23.558001
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347.006012 229.783997
365.015991 248.917007
370.022003 132.634995
END IONS
BEGIN IONS
SCANS=628
PEPMASS=411.202
CHARGE=1
COLLISION_ENERGY=0.0
57.07 47.755001
69.032997 193.960999
95.084999 78.635002
105.07 92.25
113.023003 164.539993
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159.115997 183.908997
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229.121994 20.747
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311.164001 101.485001
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357.170013 123.235001
365.007996 10.775
END IONS
BEGIN IONS
SCANS=629
PEPMASS=411.202
CHARGE=0
COLLISION_ENERGY=0.0
69.032997 14.849
79.054001 24.711
85.028 44.285999
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273.110992 2.298
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375.089996 2.707
END IONS
BEGIN IONS
SCANS=630
PEPMASS=411.21701
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 118.963997
91.054001 441.605011
93.07 351.669006
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283.131989 139.074997
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315.158997 160.940002
325.143005 166.414001
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379.190002 226.278
END IONS
BEGIN IONS
SCANS=631
PEPMASS=411.30899
CHARGE=0
COLLISION_ENERGY=0.0
69.07 23.854
91.054001 26.458
93.07 28.540001
95.084999 23.863001
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311.127014 27.846001
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325.143005 59.123001
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379.190002 10.731
END IONS
BEGIN IONS
SCANS=632
PEPMASS=411.32599
CHARGE=1
COLLISION_ENERGY=0.0
69.069 205.981995
81.069 65.041
83.084999 67.054001
93.069 62.875999
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353.283997 18.797001
END IONS
BEGIN IONS
SCANS=633
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CHARGE=1
COLLISION_ENERGY=0.0
55.054001 17.899
67.054001 76.995003
81.069 179.832001
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177.054001 101.125999
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273.110992 97.737
END IONS
BEGIN IONS
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PEPMASS=412.24899
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 29.454
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81.069 32.32
95.084999 19.450001
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274.216003 213.307999
286.216003 42.787998
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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345.144012 8.793
END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
83.059998 19.992001
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94.667 11.262
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END IONS
BEGIN IONS
SCANS=638
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CHARGE=1
COLLISION_ENERGY=0.0
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384.955994 2.857
385.36499 3.411
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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85.028 86.714996
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
SCANS=645
PEPMASS=417.16599
CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=0
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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148.731995 198.800995
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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END IONS
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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
55.054001 99.686996
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193.158005 143.912994
221.837997 8.93
322.005005 7.726
323.196014 23.927
339.190002 11.95
END IONS
BEGIN IONS
SCANS=659
PEPMASS=425.19699
CHARGE=0
COLLISION_ENERGY=0.0
55.054001 8.841
67.054001 6.817
69.07 35.995998
77.530998 7.299
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298.119995 84.101997
299.091003 65.620003
314.11499 78.125999
329.138 165.210007
357.132996 130.591003
END IONS
BEGIN IONS
SCANS=660
PEPMASS=425.215
CHARGE=1
COLLISION_ENERGY=0.0
69.069 30.277
81.069 46.388
98.018997 32.626999
103.462997 30.426001
106.671997 27.445
168.740997 25.325001
169.214996 27.256001
173.498001 731.468018
217.365005 25.124001
276.545013 23.663
END IONS
BEGIN IONS
SCANS=661
PEPMASS=425.267
CHARGE=1
COLLISION_ENERGY=0.0
55.588001 11.978
77.792999 12.096
81.069 16.122
91.054001 18.846001
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173.496002 299.638
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194.080002 18.943001
206.080994 40.959
218.080002 19.979
234.076004 13.237
312.122009 153.429993
358.122009 13.792
380.184998 198.466995
END IONS
BEGIN IONS
SCANS=662
PEPMASS=425.267
CHARGE=0
COLLISION_ENERGY=0.0
59.397999 27.403999
67.651001 36.264
75.342003 30.889999
81.069 40.799
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148.731995 261.845001
173.498001 196.195007
234.074997 121.483002
235.078995 104.579002
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273.071991 36.964001
289.0 30.806
END IONS
BEGIN IONS
SCANS=663
PEPMASS=425.267
CHARGE=1
COLLISION_ENERGY=0.0
55.223999 34.57
63.569 35.827
79.726997 34.278
82.421997 35.043999
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173.498001 532.059021
177.162994 34.133999
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237.634003 31.613001
261.147003 39.990002
END IONS
BEGIN IONS
SCANS=664
PEPMASS=425.26901
CHARGE=1
COLLISION_ENERGY=0.0
81.069 78.075996
93.069 103.691002
105.069 62.516998
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173.496994 100.689003
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319.243011 11.827
347.237 55.290001
365.247009 164.975998
383.256989 23.479
END IONS
BEGIN IONS
SCANS=665
PEPMASS=425.306
CHARGE=1
COLLISION_ENERGY=0.0
55.054001 692.101013
69.07 828.289978
81.069 434.718994
95.084 1365.118042
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109.100998 288.377014
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173.095001 365.428009
173.496994 1094.473999
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231.136993 59.830002
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301.179993 11.874
357.131989 5.519
358.42099 6.13
365.194 38.404999
392.220001 6.02
397.309998 19.427
END IONS
BEGIN IONS
SCANS=666
PEPMASS=425.306
CHARGE=1
COLLISION_ENERGY=0.0
55.054001 19.24
69.07 121.655998
71.050003 857.551025
81.07 364.108002
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171.080002 331.252991
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337.216003 60.606998
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386.402008 3.268
389.283997 298.424988
398.671997 4.22
END IONS
BEGIN IONS
SCANS=667
PEPMASS=426.159
CHARGE=1
COLLISION_ENERGY=0.0
58.030998 1.054
59.021999 5.203
69.07 7.679
91.054001 8.854
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146.059998 31.377001
162.054001 61.841999
174.054001 131.121002
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193.048996 68.306
208.095993 18.438
236.091003 1541.812988
297.042999 0.571
303.265015 1.003
304.153992 615.030029
END IONS
BEGIN IONS
SCANS=668
PEPMASS=426.19199
CHARGE=1
COLLISION_ENERGY=0.0
91.054001 49.436001
93.07 7.337
107.049004 247.531998
119.049004 58.096001
120.056999 15.001
121.064003 177.453995
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191.057007 45.875999
192.065002 283.661987
194.080994 73.859001
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310.105988 15.61
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312.122986 662.143005
358.127991 4.469
372.717987 1.564
END IONS
BEGIN IONS
SCANS=669
PEPMASS=427.10599
CHARGE=0
COLLISION_ENERGY=0.0
67.054001 184.822006
79.054001 211.759995
81.07 724.465027
95.084999 1347.526978
113.004997 388.803009
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391.084015 113.049004
392.087006 39.330002
END IONS
BEGIN IONS
SCANS=670
PEPMASS=427.15399
CHARGE=1
COLLISION_ENERGY=0.0
57.07 81.709999
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71.084999 96.374001
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173.498001 140.356003
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335.621002 24.705999
END IONS
BEGIN IONS
SCANS=671
PEPMASS=427.21201
CHARGE=1
COLLISION_ENERGY=0.0
57.07 61.750999
69.07 124.374001
79.054001 59.009998
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179.070007 1025.670044
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329.138 392.979004
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395.186005 2.458
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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95.084999 298.734985
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349.252014 1053.640015
367.263 1497.390015
END IONS
BEGIN IONS
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PEPMASS=427.32101
CHARGE=1
COLLISION_ENERGY=0.0
55.054001 81.978996
67.054001 49.970001
69.07 63.235001
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END IONS
BEGIN IONS
SCANS=674
PEPMASS=427.32101
CHARGE=1
COLLISION_ENERGY=0.0
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69.07 353.342987
71.051003 1593.032959
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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370.907013 12.167
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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81.060997 372.005005
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END IONS
BEGIN IONS
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PEPMASS=429.29999
CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
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END IONS
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COLLISION_ENERGY=0.0
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95.085999 27.657
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END IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
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END IONS
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344.186005 5.331
366.924011 4.494
371.179993 4.381
END IONS
BEGIN IONS
SCANS=695
PEPMASS=433.23801
CHARGE=1
COLLISION_ENERGY=0.0
59.644001 18.566
65.582001 17.655001
70.306999 18.385
74.581001 20.254
86.181 17.924
87.309998 18.084999
130.949005 19.408001
173.498001 236.367996
177.089996 38.493
203.106003 88.772003
215.106003 98.884003
217.121994 47.411999
229.121994 47.202
257.153015 66.388
271.169006 25.045
288.213013 17.966
307.112 43.868999
311.316986 19.933001
347.126007 31.433001
359.164001 34.521999
377.174011 38.708
END IONS
BEGIN IONS
SCANS=696
PEPMASS=433.67499
CHARGE=2
COLLISION_ENERGY=0.0
109.117996 23.069
148.908997 25.610001
173.498001 274.183014
207.031998 63.393002
221.248993 25.188999
225.042999 92.849998
269.03299 84.897003
287.042999 51.289001
320.071991 48.752998
325.664001 27.73
371.18399 34.215
401.092987 33.271999
463.09201 104.091003
513.143005 66.834999
531.153992 44.624001
END IONS
BEGIN IONS
SCANS=697
PEPMASS=435.10901
CHARGE=1
COLLISION_ENERGY=0.0
68.778999 6.961
81.07 59.844002
95.084999 73.714996
106.085999 7.744
108.777 123.438004
144.992004 106.343002
167.033005 126.445
173.496994 282.246002
191.031006 164.75
193.048996 49.386002
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267.06601 26.42
269.114014 169.233994
285.075989 60.194
299.667999 5.115
313.104004 2226.563965
345.088989 38.432999
357.968994 4.742
371.14801 5.914
373.106995 368.872009
383.673004 6.103
END IONS
BEGIN IONS
SCANS=698
PEPMASS=436.246
CHARGE=1
COLLISION_ENERGY=0.0
55.512001 14.088
70.498001 50.363998
88.583 21.218
118.427002 24.955999
134.138 24.417
148.733994 65.240997
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161.020004 26.879999
173.498001 363.144989
232.097 11.081
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293.962006 24.827999
297.205994 17.159
298.213989 1095.324951
305.493011 36.550999
309.058014 38.584999
END IONS
BEGIN IONS
SCANS=699
PEPMASS=437.09299
CHARGE=1
COLLISION_ENERGY=0.0
56.294998 24.809999
57.638 21.316
63.856998 35.599998
67.054001 65.351997
95.084999 25.145
140.983994 20.620001
144.889008 21.426001
153.992004 21.900999
169.016006 20.531
173.496994 917.880005
198.934998 74.363998
226.929993 29.704
262.96701 23.570999
270.957001 80.155998
274.950989 77.663002
284.971985 63.758999
288.96701 25.211
325.003998 26.979
377.03299 18.396999
399.056 27.282
401.071014 236.481003
402.968994 26.778
END IONS
BEGIN IONS
SCANS=700
PEPMASS=437.194
CHARGE=1
COLLISION_ENERGY=0.0
57.751999 23.527
61.881001 24.645
64.763 26.966999
103.959 25.794001
122.777 32.794998
136.119995 29.399
137.128006 79.472
141.054001 277.473999
165.089996 38.868
173.498001 904.161987
193.955994 28.232
212.052994 20.415001
223.268997 26.292999
291.118988 27.608999
303.119995 184.169006
322.472992 28.311001
347.470001 31.232
END IONS
BEGIN IONS
SCANS=701
PEPMASS=437.194
CHARGE=1
COLLISION_ENERGY=0.0
85.727997 34.452
107.323997 31.365
110.084999 36.366001
117.288002 35.757
154.684998 35.596001
173.496002 541.151978
178.130997 33.242001
193.897995 35.528999
194.835999 34.040001
258.792999 35.007999
392.049011 34.212002
402.695007 47.686001
END IONS
BEGIN IONS
SCANS=702
PEPMASS=438.15302
CHARGE=1
COLLISION_ENERGY=0.0
76.372002 16.825001
81.587997 17.695
82.065002 18.834
95.084999 31.506001
100.074997 54.944
148.074997 19.24
150.091003 21.454
173.496002 212.192001
194.153 26.381001
204.136993 126.822998
222.147995 35.466
226.119003 190.065002
244.130005 52.536999
254.929993 17.601
394.161011 120.213997
400.852997 20.327999
END IONS
BEGIN IONS
SCANS=703
PEPMASS=438.26199
CHARGE=1
COLLISION_ENERGY=0.0
60.256001 19.691999
62.474998 18.483
80.736 23.087999
81.026001 20.736
111.973999 19.003
121.177002 22.445
121.630997 19.266001
169.610992 19.322001
173.496002 288.54599
191.022003 20.617001
202.906006 19.847
300.229004 488.07901
306.90799 20.875
END IONS
BEGIN IONS
SCANS=704
PEPMASS=438.379
CHARGE=1
COLLISION_ENERGY=0.0
57.07 33.914001
59.321999 6.209
66.880997 15.499
71.084999 15.153
89.058998 861.619019
133.085007 480.747009
148.731995 73.983002
151.095993 34.096001
173.496994 107.827003
177.110992 73.804001
195.121994 27.378
239.147995 1236.598999
248.597 3.528
255.453995 3.808
283.337006 2.074
387.157013 2.476
END IONS
BEGIN IONS
SCANS=705
PEPMASS=439.13699
CHARGE=1
COLLISION_ENERGY=0.0
58.132999 28.754999
58.644001 44.126999
63.408001 29.266001
96.974998 31.509001
120.167 31.700001
139.039001 49.604
173.496994 783.702026
191.031006 32.695999
198.378006 30.934999
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229.082993 87.773003
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307.312988 26.403999
313.102997 31.521
339.441986 22.973
355.114014 107.333
362.290009 42.721001
395.145996 162.684998
END IONS
BEGIN IONS
SCANS=706
PEPMASS=439.14801
CHARGE=1
COLLISION_ENERGY=0.0
56.442001 15.522
60.041 16.049999
93.069 14.643
95.085999 34.477001
103.768997 16.825001
165.789993 14.737
173.496994 165.781998
189.054001 96.766998
214.046005 36.453999
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243.136993 18.601
259.05899 201.873993
304.186005 16.051001
347.041992 24.252001
369.067993 42.838001
370.075989 152.990997
371.084991 41.937
END IONS
BEGIN IONS
SCANS=707
PEPMASS=441.26199
CHARGE=1
COLLISION_ENERGY=0.0
56.772999 46.709999
57.07 46.332001
61.915001 49.439999
80.625 50.485001
93.697998 53.256001
148.731995 294.665009
167.033005 65.387001
173.496002 393.725006
END IONS
BEGIN IONS
SCANS=708
PEPMASS=441.29999
CHARGE=1
COLLISION_ENERGY=0.0
57.07 39.200001
67.054001 104.148003
69.07 476.425995
83.084999 58.331001
95.082001 353.640991
97.100998 598.379028
123.080002 96.538002
125.132004 46.41
173.498001 158.005005
175.147003 39.139
189.091003 8.091
191.106003 12.447
193.158005 596.25
245.153 15.392
297.877014 5.592
304.890015 3.333
306.471008 4.229
315.230988 279.324005
333.243011 2.605
349.881989 6.532
405.277008 9.755
END IONS
BEGIN IONS
SCANS=709
PEPMASS=441.30099
CHARGE=1
COLLISION_ENERGY=0.0
69.069 27.966
71.049004 89.296997
81.07 33.622002
83.084999 32.907001
111.080002 71.469002
145.100998 44.900002
171.080002 106.461998
173.095993 225.264999
173.5 49.638
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265.158997 24.855
267.173004 21.134001
293.188995 51.23
295.204987 18.955
317.190002 14.669
405.278015 29.238001
END IONS
BEGIN IONS
SCANS=710
PEPMASS=442.31699
CHARGE=1
COLLISION_ENERGY=0.0
57.07 27.049
71.084999 25.445999
84.043999 361.085999
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148.733994 92.849998
173.496994 85.825996
186.076004 64.209
204.085999 59.202999
239.237 19.400999
295.498993 12.751
END IONS
BEGIN IONS
SCANS=711
PEPMASS=442.771
CHARGE=2
COLLISION_ENERGY=0.0
79.054001 27.584999
81.069 64.744003
93.069 57.948002
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165.089996 137.834
173.496002 230.350006
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225.042999 24.919001
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390.251007 23.596001
413.252014 22.676001
459.006012 19.99
598.995972 18.895
610.111023 21.042999
668.218994 20.642
END IONS
BEGIN IONS
SCANS=712
PEPMASS=443.20499
CHARGE=2
COLLISION_ENERGY=0.0
57.07 28.774
59.049 59.743
79.054001 53.236
85.064003 90.647003
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165.091003 1045.041016
173.498993 150.283005
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415.210999 4.597
417.119995 1.715
425.195007 23.797001
499.162994 6.236
501.177002 16.572001
585.234985 1.848
END IONS
BEGIN IONS
SCANS=713
PEPMASS=443.28
CHARGE=1
COLLISION_ENERGY=0.0
81.07 72.583
83.049004 111.010002
95.084999 54.731998
107.084999 55.832001
109.064003 50.719002
165.126999 45.687
173.496002 235.552002
181.085007 112.925003
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243.563004 19.233999
267.173004 22.747
293.29599 20.254
304.537994 17.726
365.247009 42.575001
383.257996 48.139
END IONS
BEGIN IONS
SCANS=714
PEPMASS=443.28
CHARGE=1
COLLISION_ENERGY=0.0
81.069 83.476997
95.084999 96.747002
105.069 86.142998
119.084999 70.561996
123.080002 118.987999
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287.200012 23.995001
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347.235992 23.193001
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365.247009 113.746002
375.212006 12.967
383.257996 128.567993
END IONS
BEGIN IONS
SCANS=715
PEPMASS=443.31601
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 163.179001
69.07 267.502991
81.069 168.423996
95.084999 431.509003
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109.100998 201.848999
173.496994 452.619995
175.123001 174.960999
193.158005 416.266998
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233.153 526.346985
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301.782013 8.67
315.222992 297.195007
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328.820007 8.528
335.571991 11.514
397.30899 14.472
415.105988 9.481
END IONS
BEGIN IONS
SCANS=716
PEPMASS=443.31601
CHARGE=1
COLLISION_ENERGY=0.0
58.671001 23.643
67.054001 24.184
70.388 22.433001
76.136002 24.472
84.351997 23.822001
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165.089996 64.688004
173.496002 403.924988
189.089996 153.307007
201.091003 77.518997
246.244995 22.138
259.166992 24.451
274.270996 23.836
END IONS
BEGIN IONS
SCANS=717
PEPMASS=443.31601
CHARGE=1
COLLISION_ENERGY=0.0
69.069 17.693001
71.049004 47.652
83.084999 26.753
97.064003 44.956001
111.080002 26.948999
173.095001 56.713001
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195.115997 37.242001
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280.181 37.655998
295.204987 97.896004
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355.227997 261.990997
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407.295013 11.031
END IONS
BEGIN IONS
SCANS=718
PEPMASS=443.33499
CHARGE=1
COLLISION_ENERGY=0.0
58.122002 42.980999
63.603001 44.583
91.085999 56.188999
97.036003 70.386002
148.731003 337.723999
173.496002 285.19101
217.158005 104.288002
261.128998 58.658001
END IONS
BEGIN IONS
SCANS=719
PEPMASS=445.147
CHARGE=1
COLLISION_ENERGY=0.0
59.939999 15.834
68.644997 19.257
112.391998 19.285999
153.054001 19.851
158.457993 17.642
173.498001 168.100006
187.852997 17.83
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312.093994 18.254
313.105011 611.314026
318.432007 18.143
359.519012 17.254
407.902008 18.802
END IONS
BEGIN IONS
SCANS=720
PEPMASS=445.18399
CHARGE=1
COLLISION_ENERGY=0.0
57.205002 74.439003
59.207001 55.945
69.219002 56.034
75.075996 24.635
81.274002 47.594002
148.731995 591.580017
163.035995 282.571991
165.707993 54.119999
173.498001 631.986023
199.259003 54.783001
234.436005 22.503
264.557007 73.049004
285.721008 30.761
END IONS
BEGIN IONS
SCANS=721
PEPMASS=445.224
CHARGE=1
COLLISION_ENERGY=0.0
70.072998 16.434
72.917999 19.023001
74.375 19.059999
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102.827003 21.117001
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252.113998 24.344999
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280.109009 38.327999
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313.141998 64.782997
325.143005 240.281998
384.104004 15.841
397.200012 21.322001
409.200989 101.818001
END IONS
BEGIN IONS
SCANS=722
PEPMASS=445.29501
CHARGE=1
COLLISION_ENERGY=0.0
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93.07 61.847
95.084999 90.893997
105.07 58.438
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121.100998 69.624001
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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195.028 63.803001
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305.371002 13.699
END IONS
BEGIN IONS
SCANS=725
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CHARGE=0
COLLISION_ENERGY=0.0
62.060001 14.91
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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95.084999 99.672997
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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83.059998 23.591999
95.084999 14.894
111.055 223.927994
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=2
COLLISION_ENERGY=0.0
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791.278992 16.554001
END IONS
BEGIN IONS
SCANS=733
PEPMASS=449.08801
CHARGE=1
COLLISION_ENERGY=0.0
61.855999 13.849
83.132004 10.339
95.084999 11.787
104.870003 17.601
112.851997 11.14
167.033997 14.352
168.115997 11.316
173.496994 285.403992
177.416 10.582
206.022003 12.425
248.964005 10.9
256.239014 9.669
280.02301 10.563
287.59201 10.705
313.104004 1410.219971
331.113007 17.198
359.503998 12.379
383.109985 40.067001
END IONS
BEGIN IONS
SCANS=734
PEPMASS=449.08801
CHARGE=1
COLLISION_ENERGY=0.0
64.572998 28.554001
71.039001 70.615997
71.543999 27.686001
124.663002 29.313999
143.606995 28.191
162.367004 35.888
173.496994 272.841003
206.595001 29.120001
313.104004 477.790009
END IONS
BEGIN IONS
SCANS=735
PEPMASS=449.17899
CHARGE=1
COLLISION_ENERGY=0.0
60.962002 20.636
61.624001 12.827
69.07 15.383
95.032997 41.202999
113.021004 22.966999
121.064003 18.417999
123.080002 21.826
173.496002 454.558014
179.070007 327.394989
185.042007 120.068001
217.046997 267.618011
236.091003 32.971001
237.095001 30.792999
238.151993 20.693001
287.125 32.208
290.138 18.077
304.296997 4.386
305.156006 18.669001
321.096008 4.131
369.653015 3.37
380.108002 123.274002
381.115997 335.031006
END IONS
BEGIN IONS
SCANS=736
PEPMASS=449.20801
CHARGE=1
COLLISION_ENERGY=0.0
58.278 2.474
64.504997 1.856
69.07 2.339
118.065002 32.716999
130.065002 396.497009
143.072006 95.322998
144.080002 201.552994
146.059006 60.926998
188.070007 116.220001
194.080002 58.354
206.080002 71.472
250.070007 3.139
262.143005 30.444
274.143005 23.655001
319.106995 32.757999
320.148987 30.285999
333.122986 89.721001
334.131012 75.688004
335.139008 194.100998
381.144012 15.891
403.200989 442.582001
END IONS
BEGIN IONS
SCANS=737
PEPMASS=450.09799
CHARGE=1
COLLISION_ENERGY=0.0
56.612 10.994
63.75 10.66
71.241997 10.768
91.054001 13.526
92.775002 10.842
105.07 14.333
134.072006 15.62
135.080002 16.882999
173.496994 148.817001
224.011993 54.27
236.011993 71.047997
251.0 69.639
252.007004 95.307999
254.022995 100.263
270.018005 42.796001
372.06601 19.191
384.06601 18.761999
399.052002 38.200001
402.074005 19.759001
414.075989 218.320999
END IONS
BEGIN IONS
SCANS=738
PEPMASS=451.08301
CHARGE=0
COLLISION_ENERGY=0.0
73.296997 13.605
93.069 30.295
121.064003 25.663
148.729996 64.054001
149.059006 29.593
173.498001 99.329002
179.070007 38.373001
209.080002 298.567993
233.011002 33.337002
251.022003 15.778
266.48999 15.26
285.079987 38.203999
303.089996 47.299999
321.100006 86.842003
347.079987 47.34
365.089996 44.787998
396.975006 16.698
401.216003 22.959
END IONS
BEGIN IONS
SCANS=739
PEPMASS=451.104
CHARGE=1
COLLISION_ENERGY=0.0
59.620998 7.637
88.536003 7.305
95.469002 7.334
122.267998 8.803
148.731003 65.918999
160.987 18.558001
173.498993 46.5
263.709015 7.667
313.104004 830.276001
END IONS
BEGIN IONS
SCANS=740
PEPMASS=451.104
CHARGE=1
COLLISION_ENERGY=0.0
62.328999 10.471
70.412003 9.242
74.941002 8.324
77.721001 9.049
85.192001 8.475
90.478996 9.197
140.235001 9.489
148.733002 145.171997
160.987 13.875
173.494995 152.761002
202.673996 11.521
214.544998 8.587
224.828003 8.2
263.820007 9.329
283.087006 9.683
313.104004 1333.746948
331.115997 9.477
335.906006 9.662
363.087006 149.901001
380.165009 9.428
385.010986 9.339
394.234985 13.632
END IONS
BEGIN IONS
SCANS=741
PEPMASS=451.19501
CHARGE=1
COLLISION_ENERGY=0.0
56.015999 8.453
58.118999 6.006
68.806 6.515
109.065002 49.173
121.064003 101.261002
123.080002 81.082001
135.080002 64.220001
151.074997 98.249001
173.496002 208.401001
181.085007 626.547974
201.035995 198.826996
202.059006 66.813004
203.052002 1289.230957
269.315002 5.496
271.130005 23.063999
278.414001 6.415
289.140015 116.442001
336.117004 17.247999
365.119995 124.474998
367.100006 46.436001
381.11499 3.52
382.122986 698.869995
END IONS
BEGIN IONS
SCANS=742
PEPMASS=451.20999
CHARGE=1
COLLISION_ENERGY=0.0
62.373001 40.647999
66.106003 30.0
66.370003 75.439003
68.802002 28.621
84.157997 31.145
116.630997 32.183998
135.080002 179.871994
148.731995 491.108002
165.089996 91.531998
173.494003 337.285004
187.072006 192.710007
205.082993 267.848999
287.122986 39.229
382.136993 100.431999
END IONS
BEGIN IONS
SCANS=743
PEPMASS=451.24799
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 6.167
91.054001 7.806
121.064003 10.501
135.080002 35.542999
165.091003 70.045998
177.091003 55.402
191.106003 120.060997
203.106003 75.316002
205.121994 38.576
215.106003 70.648003
268.109009 25.604
283.131989 20.523001
293.117004 37.470001
299.127014 26.628
309.112 21.247999
325.143005 29.931999
365.174011 13.043
367.190002 285.673004
END IONS
BEGIN IONS
SCANS=744
PEPMASS=451.28299
CHARGE=1
COLLISION_ENERGY=0.0
59.876999 15.476
65.545998 10.632
69.069 42.319
81.544998 11.129
83.779999 11.105
88.931999 10.777
135.080002 21.320999
148.733002 87.203003
151.074997 13.706
165.089996 271.082001
173.498001 330.946991
235.128998 61.598999
239.139999 306.093994
240.113007 168.276001
255.136993 322.079987
268.108002 51.069
283.131989 176.968002
END IONS
BEGIN IONS
SCANS=745
PEPMASS=452.39499
CHARGE=1
COLLISION_ENERGY=0.0
57.07 23.521
62.150002 3.491
71.084999 6.367
73.028 6.324
77.398003 3.502
89.058998 551.403992
133.085007 309.066986
148.735001 46.272999
151.095993 31.735001
173.496994 70.074997
177.112 41.23
195.121994 9.966
237.811005 4.846
239.149002 864.857971
263.300995 4.702
264.122009 4.149
290.576996 9.147
310.208008 4.732
352.265991 4.611
END IONS
BEGIN IONS
SCANS=746
PEPMASS=453.17599
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 27.899
81.057999 82.494003
95.084999 165.057999
123.061996 212.069
167.033005 59.280998
169.048996 41.577
173.494003 33.297001
177.054001 35.257999
193.048996 83.182999
195.028 31.681999
245.117004 12.286
267.121002 8.472
273.110992 34.264999
291.122986 173.179001
END IONS
BEGIN IONS
SCANS=747
PEPMASS=453.19101
CHARGE=1
COLLISION_ENERGY=0.0
59.035999 19.958
67.050003 461.630005
79.054001 218.009995
81.060997 889.192993
95.084999 1085.567993
123.080002 464.115997
151.074997 419.240997
173.496994 968.72699
177.089996 150.893005
203.069 137.067993
241.085007 118.225998
255.100998 138.395996
271.096008 170.626007
285.110992 617.314026
311.091003 361.734009
313.105988 515.237976
329.101013 191.067001
331.117004 194.063004
355.117004 460.845001
393.169006 91.832001
407.18399 252.914001
409.213989 42.664001
END IONS
BEGIN IONS
SCANS=748
PEPMASS=453.19101
CHARGE=1
COLLISION_ENERGY=0.0
60.530998 15.52
67.054001 26.243999
81.07 25.927
95.084999 54.883999
123.080002 30.469
146.059006 162.647995
148.731995 82.463997
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173.5 80.337997
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250.070999 20.226
262.143005 98.832001
285.112 19.555
313.106995 39.602001
339.085999 20.823999
355.117004 34.509998
357.096985 18.502001
389.440002 17.82
407.186005 18.747999
END IONS
BEGIN IONS
SCANS=749
PEPMASS=453.22501
CHARGE=1
COLLISION_ENERGY=0.0
58.034 16.337999
59.011002 20.011999
62.254002 31.613001
122.149002 68.653999
135.080002 20.676001
173.498001 1014.408997
187.072006 1403.660034
202.059006 55.772999
203.067001 854.406006
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287.123993 3.575
289.140015 6.729
300.019989 12.55
324.429993 11.141
367.190002 18.722
369.130005 88.277
370.251007 8.294
384.153992 410.756989
END IONS
BEGIN IONS
SCANS=750
PEPMASS=454.15399
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 84.182999
76.021004 54.535999
81.064003 315.753998
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123.067001 577.307983
167.033005 332.259003
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205.048996 113.153999
258.11499 60.221001
273.112 187.574005
286.109985 24.688999
291.122009 985.330017
312.015015 1.633
331.100006 0.838
349.110992 0.624
366.136993 0.393
367.119995 14.1
408.14801 0.351
412.143005 2.219
END IONS
BEGIN IONS
SCANS=751
PEPMASS=454.29401
CHARGE=1
COLLISION_ENERGY=0.0
57.07 50.48
62.060001 56.626999
71.084999 22.558001
81.069 20.785999
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152.455994 14.29
155.009995 23.693001
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224.729004 13.715
242.757996 14.063
253.742004 17.908001
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296.917999 15.5
309.681 15.43
313.27301 437.487
329.145996 14.637
359.040009 15.481
393.23999 32.541
END IONS
BEGIN IONS
SCANS=752
PEPMASS=455.155
CHARGE=2
COLLISION_ENERGY=0.0
79.054001 33.269001
81.07 64.858002
93.07 34.880001
95.084999 384.307007
123.080002 208.057007
167.033005 42.021999
173.496002 25.528999
193.048996 74.584999
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241.037994 26.625
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291.122009 179.966995
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365.089996 109.113998
383.101013 14.631
391.878998 3.712
437.269989 3.722
471.131989 8.43
497.110992 72.778
498.114014 8.169
513.961975 3.625
515.122009 7.7
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575.19397 7.043
576.041016 3.786
593.205017 7.596
619.184021 236.929993
620.187012 26.558001
637.19397 42.750999
638.197021 5.915
652.541992 4.068
660.210022 2.719
733.265991 0.232
END IONS
BEGIN IONS
SCANS=753
PEPMASS=455.207
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 6.122
79.054001 8.303
81.069 30.816
95.084999 16.707001
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163.037994 137.766006
173.498001 69.900002
189.016998 119.238998
207.028 58.416
217.048996 30.912001
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285.110992 20.143
303.122009 422.299988
354.761993 5.849
END IONS
BEGIN IONS
SCANS=754
PEPMASS=455.28
CHARGE=1
COLLISION_ENERGY=0.0
81.069 28.566
91.054001 30.087
105.069 27.374001
107.084999 221.266998
119.084999 34.193001
159.115997 27.247999
173.496994 368.348999
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229.621002 14.671
291.121002 29.531
347.303009 18.934999
369.169006 80.981003
377.247009 27.412001
377.959991 19.667999
397.196991 20.518
END IONS
BEGIN IONS
SCANS=755
PEPMASS=455.33499
CHARGE=0
COLLISION_ENERGY=0.0
56.243999 31.459999
66.736 36.091
66.970001 32.269001
74.372002 34.368999
92.420998 36.805
94.091003 35.200001
130.186996 41.757999
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173.496994 244.725998
198.404007 43.051998
246.264008 35.375999
289.582001 40.695
351.39801 34.192001
365.806 33.805
400.921997 36.876999
402.075012 36.540001
END IONS
BEGIN IONS
SCANS=756
PEPMASS=457.172
CHARGE=1
COLLISION_ENERGY=0.0
81.07 47.209999
96.055 106.502998
97.100998 18.396
111.043999 13.583
123.043999 21.586
167.037994 459.463989
173.498993 158.283997
177.054001 15.679
195.028 134.039993
205.048996 12.382
291.122009 12.874
END IONS
BEGIN IONS
SCANS=757
PEPMASS=457.29599
CHARGE=1
COLLISION_ENERGY=0.0
69.07 51.191002
81.07 56.358002
95.084999 72.438004
105.07 78.713997
107.084999 81.342003
119.084999 83.152
133.100998 94.214996
147.115997 77.321999
161.132004 75.383003
173.494003 66.405998
203.179001 152.740997
217.195007 28.068001
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250.264008 16.018999
403.265015 23.527
421.274994 25.954
END IONS
BEGIN IONS
SCANS=758
PEPMASS=459.21301
CHARGE=1
COLLISION_ENERGY=0.0
69.07 16.482
81.07 22.146999
82.065002 15.267
110.023003 61.881001
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173.498001 118.139999
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314.138 183.774994
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342.134003 11.211
373.139008 20.801001
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413.204987 14.668
423.192993 9.389
END IONS
BEGIN IONS
SCANS=759
PEPMASS=459.311
CHARGE=0
COLLISION_ENERGY=0.0
57.07 96.703003
69.069 1006.333984
81.069 164.932007
83.084999 245.932007
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127.074997 182.386002
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252.600998 7.131
314.192993 3.627
315.230988 1165.595947
316.234985 186.889999
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END IONS
BEGIN IONS
SCANS=760
PEPMASS=459.311
CHARGE=1
COLLISION_ENERGY=0.0
69.07 30.843
81.07 43.879002
95.084999 84.675003
97.100998 101.357002
119.084999 44.185001
145.100998 80.593002
147.080002 53.242001
173.498993 83.18
193.158005 121.406998
203.141998 90.387001
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231.136993 97.482002
249.147995 70.194
351.161987 15.364
378.29599 14.782
END IONS
BEGIN IONS
SCANS=761
PEPMASS=460.26999
CHARGE=1
COLLISION_ENERGY=0.0
69.032997 33.549
91.054001 28.622
107.084999 82.894997
119.084999 613.718994
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236.177994 4.01
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281.138 23.777
320.446014 5.469
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396.964996 4.568
END IONS
BEGIN IONS
SCANS=762
PEPMASS=461.181
CHARGE=0
COLLISION_ENERGY=0.0
58.692001 16.250999
67.054001 17.059
95.061996 73.004997
111.043999 33.514
139.037994 106.227997
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167.033005 38.818001
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193.048996 46.227001
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293.138 295.199005
END IONS
BEGIN IONS
SCANS=763
PEPMASS=461.26901
CHARGE=1
COLLISION_ENERGY=0.0
61.146999 11.456
64.209 11.671
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79.733002 11.346
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END IONS
BEGIN IONS
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PEPMASS=461.26901
CHARGE=1
COLLISION_ENERGY=0.0
69.07 10.314
91.054001 3.943
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393.205994 381.024994
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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119.084999 67.510002
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END IONS
BEGIN IONS
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PEPMASS=462.23401
CHARGE=1
COLLISION_ENERGY=0.0
57.07 42.293999
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67.054001 5.054
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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PEPMASS=465.26401
CHARGE=1
COLLISION_ENERGY=0.0
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305.153015 34.745998
333.14801 454.791992
347.164001 60.729
348.17099 433.631989
349.149994 313.69101
364.166992 174.645004
379.190002 381.781006
433.235992 7.596
END IONS
BEGIN IONS
SCANS=771
PEPMASS=465.298
CHARGE=1
COLLISION_ENERGY=0.0
59.206001 54.951
67.021004 32.59
83.540001 34.473
98.873001 33.224998
113.958 37.717999
116.323997 82.605003
150.080002 31.377001
173.498001 933.934021
207.184006 18.997
226.514008 37.636002
238.347 33.165001
255.134995 871.116028
256.143005 330.716003
278.020996 35.602001
301.141998 18.037001
335.677002 35.140999
340.013 40.881001
350.72699 14.994
357.549988 21.077
363.466003 15.206
END IONS
BEGIN IONS
SCANS=772
PEPMASS=465.298
CHARGE=1
COLLISION_ENERGY=0.0
60.155998 33.369999
64.252998 30.893
73.184998 31.343
96.903 31.93
108.467003 31.114
130.264008 32.050999
173.5 362.541992
216.072006 36.099998
239.139999 247.395004
249.145004 97.294998
272.041992 34.099998
315.877014 31.868
END IONS
BEGIN IONS
SCANS=773
PEPMASS=467.13101
CHARGE=1
COLLISION_ENERGY=0.0
57.412998 6.768
60.298 4.621
65.014 4.567
69.07 32.633999
81.07 4.835
82.154999 4.773
131.992996 33.813
148.733002 39.810001
151.074997 52.612999
173.496994 84.851997
177.998993 76.431999
194.080994 368.997986
206.080994 234.423004
218.080994 83.101997
250.052994 184.822998
262.143005 365.868988
274.143005 105.929001
302.138 28.344999
313.165985 38.610001
314.138 194.733002
340.377991 7.123
END IONS
BEGIN IONS
SCANS=774
PEPMASS=467.189
CHARGE=1
COLLISION_ENERGY=0.0
57.07 21.625
57.465 20.410999
57.731998 15.928
59.049 24.163
81.742996 30.028
85.064003 49.887001
121.064003 52.626999
135.080002 119.233002
151.074997 86.529999
173.496002 1117.473022
181.085007 773.77002
201.035995 136.207993
203.052994 1346.369995
265.141998 20.382
287.125 118.410004
299.052002 32.518002
305.13501 533.049011
313.273987 27.437
365.110992 142.813004
382.123993 743.877014
383.130005 64.692001
388.196991 14.062
END IONS
BEGIN IONS
SCANS=775
PEPMASS=467.189
CHARGE=1
COLLISION_ENERGY=0.0
68.487999 16.834999
84.017998 26.450001
95.010002 76.495003
112.012001 42.438
113.019997 88.321999
173.498001 234.809006
185.041 160.134003
202.044006 27.483
220.070007 35.397999
221.076996 65.258003
269.097992 58.93
278.635986 19.277
305.13501 38.962002
321.097992 24.459999
326.09201 24.667999
415.292999 18.691999
419.167999 41.389999
END IONS
BEGIN IONS
SCANS=776
PEPMASS=467.20401
CHARGE=1
COLLISION_ENERGY=0.0
61.623001 8.041
63.491001 8.704
115.014 9.792
121.064003 23.695999
148.735992 19.586
173.496994 445.940002
179.070007 125.387001
203.067001 145.307007
217.046005 276.369995
219.061996 436.015015
221.078003 1765.793945
287.118988 88.191002
289.139008 323.539001
296.75 8.071
302.707001 8.505
313.27301 74.834999
362.238007 5.846
395.06601 4.258
397.125 21.341999
END IONS
BEGIN IONS
SCANS=777
PEPMASS=467.27701
CHARGE=0
COLLISION_ENERGY=0.0
64.009003 13.51
69.069 9.999
81.07 10.517
109.065002 13.921
121.064003 13.433
151.074997 16.391001
155.009003 14.368
173.496002 201.785004
179.070007 69.981003
181.085007 64.174004
217.046005 88.899002
219.061996 214.871994
221.078003 618.119019
271.130005 22.388
289.140015 295.377991
300.044006 10.826
313.27301 32.215
331.890991 9.61
339.493011 9.514
377.276001 9.211
397.123993 5.191
398.132996 202.095993
END IONS
BEGIN IONS
SCANS=778
PEPMASS=467.28
CHARGE=1
COLLISION_ENERGY=0.0
69.07 11.183
91.054001 11.546
121.065002 13.965
135.080002 48.950001
151.074997 29.351999
165.091003 227.492996
179.070007 110.102997
181.085999 33.366001
238.098007 17.204
241.121994 30.559
253.121994 22.784
254.093002 27.115
269.117004 26.320999
299.127991 32.056999
301.143005 259.417999
313.143005 19.662001
367.190002 2.561
369.205994 22.075001
381.205994 27.641001
397.199005 1.333
399.216003 2.297
435.252991 1.166
END IONS
BEGIN IONS
SCANS=779
PEPMASS=468.202
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 11.287
81.069 38.151001
95.084999 31.877001
132.080002 45.162998
160.074997 219.682999
167.033005 94.973
172.074997 50.244999
178.085999 113.986
193.048996 55.278999
216.100998 80.101997
240.138 23.483999
258.14801 152.464996
273.112 11.28
291.122009 32.147999
300.158997 23.521999
375.556 4.004
418.854004 3.345
426.19101 4.697
439.971985 4.309
END IONS
BEGIN IONS
SCANS=780
PEPMASS=468.28101
CHARGE=0
COLLISION_ENERGY=0.0
58.470001 27.358
61.271 27.191999
72.516998 27.74
79.406998 28.07
87.247002 25.556999
148.735992 289.644012
173.498001 179.927994
219.061996 48.033001
221.076996 82.985001
222.080994 50.235001
225.042999 60.772999
233.298004 33.720001
290.144012 33.541
367.263 33.995998
399.135986 51.226002
END IONS
BEGIN IONS
SCANS=781
PEPMASS=468.39001
CHARGE=1
COLLISION_ENERGY=0.0
57.400002 8.349
65.106003 4.963
69.348999 8.684
71.806 8.206
72.186996 9.303
89.058998 773.625977
133.085007 396.23999
148.729996 115.051003
173.498993 111.239998
177.110992 126.593002
195.121994 11.734
224.977997 6.842
239.147003 31.596001
283.174011 354.343994
301.143005 11.187
350.096985 8.734
369.410004 8.437
END IONS
BEGIN IONS
SCANS=782
PEPMASS=469.186
CHARGE=1
COLLISION_ENERGY=0.0
69.069 11.647
81.07 27.914
99.080002 27.424999
105.069 24.289
135.080002 46.415001
139.074997 42.092999
165.089996 45.818001
177.089996 47.283001
201.054001 257.341003
203.069 129.919006
229.048996 109.480003
243.100998 102.877998
261.110992 228.669006
271.096008 19.201
289.106995 808.422974
331.936005 2.217
339.085999 3.524
347.044006 3.397
END IONS
BEGIN IONS
SCANS=783
PEPMASS=469.186
CHARGE=1
COLLISION_ENERGY=0.0
79.225998 28.596001
81.069 28.237
89.058998 38.542
92.693001 27.709999
95.084999 41.464001
148.735992 202.253998
173.498001 183.886993
203.070007 200.287994
283.174011 66.190002
329.101013 63.132
337.070007 77.698997
423.542999 42.000999
END IONS
BEGIN IONS
SCANS=784
PEPMASS=469.19901
CHARGE=1
COLLISION_ENERGY=0.0
57.147999 40.893002
57.388 42.237
63.279999 32.077
82.329002 41.792
126.075996 43.963001
126.684998 37.778
127.321999 35.862999
133.447006 38.597
148.158005 34.924999
173.496994 526.911011
358.963013 40.543999
385.239014 42.103001
412.839996 42.317001
END IONS
BEGIN IONS
SCANS=785
PEPMASS=469.22
CHARGE=1
COLLISION_ENERGY=0.0
61.286999 15.874
63.551998 17.212999
82.651001 25.83
106.775002 11.955
119.944 11.785
148.731995 32.521
173.496994 933.140991
201.052002 172.860001
202.059006 85.181
203.067001 1404.713989
219.061996 1485.399048
221.078003 732.830017
262.143005 32.804001
281.319 9.926
289.131989 75.177002
292.558014 20.563999
314.139008 16.247999
363.529999 14.017
385.125 30.795
400.14801 349.871002
401.156006 146.647003
412.687988 12.165
414.858002 14.887
END IONS
BEGIN IONS
SCANS=786
PEPMASS=469.22
CHARGE=1
COLLISION_ENERGY=0.0
66.279999 42.886002
79.893997 31.827
95.754997 33.886002
104.306999 29.51
119.277 31.323999
124.740997 29.438
173.496002 557.330017
181.085999 33.157001
187.072006 283.790009
189.126999 44.463001
203.067993 164.451004
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261.110992 97.978996
287.126007 23.290001
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343.924011 27.525999
346.565002 15.875
361.950989 38.698002
385.161011 103.921997
407.118011 31.197001
421.199005 40.507999
END IONS
BEGIN IONS
SCANS=787
PEPMASS=469.259
CHARGE=0
COLLISION_ENERGY=0.0
57.07 16.261
59.049 58.063999
67.054001 15.751
85.064003 28.316
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113.925003 6.557
151.074997 7.842
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173.496994 269.016998
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282.123993 61.893002
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299.127014 127.514
365.174011 102.442001
367.190002 117.991997
379.190002 85.227997
383.184998 184.350006
397.200012 166.466003
END IONS
BEGIN IONS
SCANS=788
PEPMASS=470.14801
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 25.466
81.063004 156.675995
95.084999 232.832993
113.042 62.229
123.07 270.761993
167.033005 284.540009
173.061996 48.908001
173.496994 36.648998
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205.048996 26.339001
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273.110992 66.224998
291.122009 395.424011
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305.084015 8.123
323.095001 90.280998
END IONS
BEGIN IONS
SCANS=789
PEPMASS=470.20401
CHARGE=1
COLLISION_ENERGY=0.0
81.07 71.446999
95.084999 25.309
99.080002 6.188
110.035004 53.438999
137.082001 27.427999
167.033005 491.42099
173.498993 52.074001
180.087997 1061.917969
189.054001 17.643999
195.028 151.822006
245.117004 2.267
271.130005 1.765
273.110992 9.657
291.122009 11.509
END IONS
BEGIN IONS
SCANS=790
PEPMASS=470.21701
CHARGE=2
COLLISION_ENERGY=0.0
83.013 2.152
121.065002 10.26
135.080002 13.063
151.074997 19.195
153.091003 14.556
159.033005 11.74
177.042999 14.02
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260.097992 120.488998
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320.138 242.274994
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339.110992 87.441002
357.122009 39.139
384.188995 2.291
398.203003 1.14
434.240997 1.183
452.25 7.845
639.268005 6.321
END IONS
BEGIN IONS
SCANS=791
PEPMASS=470.29001
CHARGE=1
COLLISION_ENERGY=0.0
68.098 13.065
70.065002 30.990999
79.054001 14.485
81.07 18.695
95.084999 30.639
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136.074997 55.724998
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226.992996 13.736
248.237 17.587999
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276.231995 259.196014
288.230988 68.191002
364.182007 13.447
END IONS
BEGIN IONS
SCANS=792
PEPMASS=471.202
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 28.264999
79.054001 60.462002
81.069 259.593994
95.084999 100.071999
99.080002 106.682999
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195.028 55.956001
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285.112 428.550995
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339.085999 19.471001
355.117004 14.107
357.096008 24.403
407.184998 7.582
409.200012 5.443
427.210999 26.561001
END IONS
BEGIN IONS
SCANS=793
PEPMASS=471.27499
CHARGE=0
COLLISION_ENERGY=0.0
67.054001 27.156
81.069 82.753998
95.075996 118.869003
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151.074997 38.203999
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189.018005 36.980999
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303.122009 99.848999
313.106995 65.524002
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435.200012 63.881001
END IONS
BEGIN IONS
SCANS=794
PEPMASS=472.20499
CHARGE=0
COLLISION_ENERGY=0.0
69.07 6.725
81.07 26.177
82.072998 5.049
95.084999 7.889
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285.110992 20.702
286.11499 50.542
330.205994 325.127014
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358.200989 89.264999
424.947998 2.553
428.214996 5.853
END IONS
BEGIN IONS
SCANS=795
PEPMASS=472.28101
CHARGE=1
COLLISION_ENERGY=0.0
60.919998 6.448
69.07 4.805
81.069 33.444
82.072998 8.327
95.084999 16.556999
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194.080994 52.723999
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286.11499 48.375
330.205994 878.127991
332.119995 28.868
358.195007 181.776993
381.875 0.913
428.216003 6.143
433.51001 4.854
END IONS
BEGIN IONS
SCANS=796
PEPMASS=473.26501
CHARGE=1
COLLISION_ENERGY=0.0
67.035004 3.824
68.175003 4.509
69.07 12.031
92.289001 3.938
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107.084999 3.936
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274.143005 25.591
294.630005 4.742
330.205994 375.32901
END IONS
BEGIN IONS
SCANS=797
PEPMASS=473.29001
CHARGE=1
COLLISION_ENERGY=0.0
69.07 137.778
105.07 379.791992
107.084999 1184.488037
119.084999 279.812988
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173.496994 794.151978
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215.179001 64.981003
217.194 66.111
229.194 45.466
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385.187012 45.856998
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END IONS
BEGIN IONS
SCANS=798
PEPMASS=473.29001
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 35.160999
69.07 40.173
95.084999 105.244003
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123.080002 33.226002
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217.121002 31.690001
235.132004 32.036999
END IONS
BEGIN IONS
SCANS=799
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CHARGE=2
COLLISION_ENERGY=0.0
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95.084999 28.816999
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443.082001 4.522
499.144012 24.329
500.145996 5.053
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654.254028 1.609
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END IONS
BEGIN IONS
SCANS=800
PEPMASS=474.26999
CHARGE=1
COLLISION_ENERGY=0.0
60.344002 8.911
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259.174011 8.361
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374.093994 8.106
END IONS
BEGIN IONS
SCANS=801
PEPMASS=474.35901
CHARGE=1
COLLISION_ENERGY=0.0
58.908001 14.44
69.069 102.322998
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105.069 79.568001
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END IONS
BEGIN IONS
SCANS=802
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CHARGE=1
COLLISION_ENERGY=0.0
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83.545998 17.747
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END IONS
BEGIN IONS
SCANS=803
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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400.251007 4.382
END IONS
BEGIN IONS
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PEPMASS=475.306
CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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PEPMASS=475.327
CHARGE=1
COLLISION_ENERGY=0.0
57.07 62.449001
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313.27301 102.277
341.266998 10.436
383.278992 168.869995
END IONS
BEGIN IONS
SCANS=807
PEPMASS=476.13501
CHARGE=1
COLLISION_ENERGY=0.0
57.179001 15.332
57.717999 22.608
78.737 13.253
81.07 48.085999
95.163002 32.009998
148.731003 56.182999
152.690002 11.905
164.425995 12.774
173.496994 336.738007
186.018997 352.057007
191.031006 64.954002
239.800995 13.282
245.320007 10.529
269.114014 104.137001
277.915985 10.755
305.122009 15.754
313.104004 1361.319946
323.063995 11.599
326.10199 10.034
347.09201 268.489014
373.108002 5.79
388.118011 20.278999
389.10199 58.311001
432.144012 7.972
END IONS
BEGIN IONS
SCANS=808
PEPMASS=476.30099
CHARGE=1
COLLISION_ENERGY=0.0
69.07 4.012
79.054001 17.131001
91.054001 4.628
107.084999 34.171001
135.080002 188.451004
151.074997 56.465
153.089996 67.511002
165.089996 514.585022
173.496994 23.141001
181.085007 563.033997
223.110992 20.302
240.113998 30.111
249.147995 1.746
255.136993 69.757004
268.108002 19.393999
283.131989 29.68
315.15799 299.938995
317.194 1.579
327.506989 1.629
332.229004 6.707
383.221008 13.813
END IONS
BEGIN IONS
SCANS=809
PEPMASS=477.26001
CHARGE=1
COLLISION_ENERGY=0.0
57.936001 4.413
69.069 13.557
73.612 4.961
79.069 4.532
121.064003 9.099
151.074997 43.338001
165.054001 86.071999
173.501007 13.04
177.054001 12.191
206.080994 47.396999
232.095993 70.542999
249.098999 11.941
250.106995 314.213989
318.17099 319.687012
328.153992 45.013
END IONS
BEGIN IONS
SCANS=810
PEPMASS=477.823
CHARGE=1
COLLISION_ENERGY=0.0
65.608002 42.985001
81.237999 38.644001
84.987999 43.973999
89.182999 45.013
163.488998 42.244999
173.498001 479.410004
213.776001 52.188999
253.832001 47.127998
256.244995 43.414001
329.553986 50.139
331.838989 74.325996
407.464996 40.533001
END IONS
BEGIN IONS
SCANS=811
PEPMASS=478.293
CHARGE=1
COLLISION_ENERGY=0.0
60.498001 15.829
62.060001 41.283001
67.054001 58.277
69.07 31.687
81.069 61.761002
95.084999 38.946999
124.029999 15.867
155.009003 18.087
173.498001 234.315002
192.949997 15.171
306.278992 44.375
311.546997 15.573
337.27301 326.181
358.790985 18.627001
387.769989 17.087999
398.984985 17.106001
423.81601 15.034
428.877014 14.791
END IONS
BEGIN IONS
SCANS=812
PEPMASS=479.189
CHARGE=1
COLLISION_ENERGY=0.0
69.031998 27.221001
93.875 23.882
119.125 28.815001
138.253006 30.565001
145.065002 29.319
173.496994 392.644012
180.983002 28.379
190.951996 24.711
197.789001 24.679001
276.059998 25.599001
301.102997 33.73
317.13501 330.455994
END IONS
BEGIN IONS
SCANS=813
PEPMASS=479.207
CHARGE=1
COLLISION_ENERGY=0.0
67.212997 5.817
78.634003 6.013
80.177002 6.05
83.049004 10.905
85.064003 69.111
148.729004 44.540001
173.496994 35.354
191.106003 20.125
267.101013 26.705999
282.123993 22.999001
297.110992 20.976
321.147003 40.715
336.171997 28.535
337.143005 40.437
364.165985 82.791
380.161011 79.022003
395.18399 408.506012
405.169006 51.398998
END IONS
BEGIN IONS
SCANS=814
PEPMASS=479.28
CHARGE=1
COLLISION_ENERGY=0.0
58.132999 11.515
67.054001 41.242001
69.07 196.860001
91.054001 217.225006
93.07 205.373993
95.084999 239.056
121.064003 628.825989
123.080002 370.691986
151.074997 344.105988
173.496994 347.658997
177.091003 346.277008
179.074997 7270.556152
217.121994 393.598999
231.138 174.126999
247.132996 201.395996
285.184998 174.289993
325.144012 23.139999
327.158997 16.028
351.158997 38.009998
353.174988 91.858002
383.221985 113.318001
393.205994 140.207993
411.21701 212.341995
421.238007 92.608002
END IONS
BEGIN IONS
SCANS=815
PEPMASS=480.202
CHARGE=1
COLLISION_ENERGY=0.0
64.286003 8.717
65.561996 9.261
81.07 14.529
83.004997 10.078
95.084999 9.907
118.065002 10.651
132.080002 22.320999
160.074997 137.917999
163.037994 94.827003
173.494003 78.122002
178.085999 34.492001
189.018005 101.051003
207.028 37.687
245.772995 11.836
257.115997 48.887001
285.112 17.596001
303.122009 294.738007
365.75 10.027
400.610992 9.701
408.002014 10.692
END IONS
BEGIN IONS
SCANS=816
PEPMASS=481.13901
CHARGE=1
COLLISION_ENERGY=0.0
59.960999 8.513
62.807999 6.192
84.959 602.460022
93.197998 6.553
93.661003 6.932
102.970001 58.845001
148.731003 21.698999
173.496994 102.695999
176.339996 6.744
181.085007 110.403
235.026993 11.013
255.054001 20.871
256.265015 5.881
265.037994 62.213001
283.048004 708.146973
301.05899 219.020996
334.955994 3.374
341.838989 3.146
360.312012 3.72
END IONS
BEGIN IONS
SCANS=817
PEPMASS=481.259
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 7.806
79.054001 4.191
91.054001 18.025999
97.064003 71.093002
151.074997 54.650002
165.089996 104.496002
173.498001 121.335999
179.070007 39.382999
191.106003 49.540001
253.121002 66.650002
268.109009 73.329002
282.123993 32.868999
298.118988 86.927002
299.127014 179.520004
313.143005 347.532013
365.174011 34.057999
367.190002 212.020004
379.190002 73.823997
381.205994 29.455
397.200012 135.912003
433.237 33.723
451.247009 9.069
END IONS
BEGIN IONS
SCANS=818
PEPMASS=481.293
CHARGE=1
COLLISION_ENERGY=0.0
58.618 14.732
60.540001 17.374001
69.474998 12.118
77.954002 11.749
96.636002 12.308
113.517998 11.527
128.158997 10.153
173.496994 2134.350098
179.020004 7.535
181.643997 12.751
210.289993 12.919
231.671997 11.917
263.886993 12.534
271.130005 59.678001
282.575989 11.333
321.871002 6.668
355.222992 3330.835938
359.713013 6.242
395.838989 7.274
396.247986 6.752
402.21701 5.838
END IONS
BEGIN IONS
SCANS=819
PEPMASS=481.293
CHARGE=1
COLLISION_ENERGY=0.0
77.945999 31.629
82.169998 28.069
91.554001 33.275002
94.245003 35.902
114.084999 32.07
116.555 30.299999
152.931 31.184
173.496002 777.570984
END IONS
BEGIN IONS
SCANS=820
PEPMASS=481.293
CHARGE=1
COLLISION_ENERGY=0.0
58.242001 25.368999
65.992996 26.115999
75.294998 28.896
99.516998 24.559999
110.064003 22.375999
150.186005 22.806
173.507004 470.059998
209.246994 25.177999
221.552994 27.858999
261.223999 33.630001
264.799988 24.503
271.130005 104.329002
349.93399 26.570999
355.225006 112.978996
361.596008 24.768999
END IONS
BEGIN IONS
SCANS=821
PEPMASS=482.17001
CHARGE=2
COLLISION_ENERGY=0.0
79.054001 21.885
81.07 122.002998
95.084999 74.027
99.080002 23.181999
123.043999 25.684999
167.033005 43.029999
193.048996 27.464001
195.028 23.368
205.016998 20.386
223.026993 74.154999
241.037994 49.168999
267.016998 94.642998
268.996002 21.737
285.028015 72.848999
328.105988 950.606995
328.608002 153.352005
347.079987 81.290001
365.091003 63.419998
401.018005 5.9
417.049011 22.305
453.122009 0.739
459.059998 1.446
513.143982 0.367
515.120972 24.143
516.125 2.583
548.937988 0.265
END IONS
BEGIN IONS
SCANS=822
PEPMASS=482.297
CHARGE=0
COLLISION_ENERGY=0.0
71.084999 6.449
73.202003 3.773
85.100998 4.834
87.043999 7.052
89.058998 264.871002
133.085007 138.113007
148.733002 6.497
173.498001 19.554001
177.112 47.138
195.121994 9.084
232.893005 3.485
239.147995 6.679
283.174988 352.161011
298.312012 3.327
309.770996 3.112
355.223999 27.150999
356.22699 96.719002
END IONS
BEGIN IONS
SCANS=823
PEPMASS=482.40601
CHARGE=0
COLLISION_ENERGY=0.0
60.334999 7.342
67.013 3.868
71.084999 9.078
87.043999 12.898
89.058998 772.044006
90.707001 5.154
133.085007 421.536987
173.498001 233.776993
177.110992 128.893005
195.121994 32.136002
239.147995 29.457001
272.134003 6.043
273.760986 4.76
283.174011 1144.317017
291.82901 4.257
352.122009 3.897
354.317993 3.822
355.223999 22.254999
356.22699 130.563004
END IONS
BEGIN IONS
SCANS=824
PEPMASS=483.16501
CHARGE=0
COLLISION_ENERGY=0.0
59.049 4.785
67.116997 13.456
79.054001 46.231998
81.069 486.294006
95.084999 113.317001
99.080002 138.815994
137.059006 8.784
148.729996 7.093
173.496994 209.158997
199.074997 20.146
213.054001 26.502001
227.070007 166.128998
255.063995 219.921005
267.065002 65.556
269.044006 143.231003
297.075012 101.661003
323.054993 180.949997
325.070007 44.101002
343.080994 670.159973
369.059998 374.891998
385.091003 533.473022
387.071014 203.804993
419.148987 20.292999
423.144012 70.585999
END IONS
BEGIN IONS
SCANS=825
PEPMASS=483.20001
CHARGE=1
COLLISION_ENERGY=0.0
60.221001 21.367001
60.424999 20.150999
73.040001 21.325001
89.572998 18.462
90.575996 19.155001
112.501999 20.042
148.729996 201.591995
156.934998 16.674999
173.498001 707.276978
203.078003 95.289001
217.046997 112.051003
219.061005 34.171001
221.076996 1175.083008
285.109009 19.563
291.794006 18.125999
298.253998 64.565002
300.628998 18.849001
303.119995 174.136002
366.274994 22.934999
END IONS
BEGIN IONS
SCANS=826
PEPMASS=483.20001
CHARGE=0
COLLISION_ENERGY=0.0
69.069 13.161
75.117996 11.059
80.485001 13.086
135.080002 37.145
148.733994 31.739
165.089996 65.320999
173.496002 82.808998
191.106003 111.780998
221.095001 292.203003
233.151993 39.332001
285.109009 22.187
303.119995 31.737
305.13501 37.879002
307.204987 50.252998
349.217987 18.882999
367.226013 54.172001
385.237 38.487999
401.029999 12.419
419.041992 23.985001
END IONS
BEGIN IONS
SCANS=827
PEPMASS=483.272
CHARGE=0
COLLISION_ENERGY=0.0
67.054001 4.321
79.054001 13.781
81.069 129.483002
95.084999 25.705
99.080002 35.394001
148.731003 17.665001
173.494995 19.940001
199.074997 5.978
213.054001 7.99
227.069 29.273001
255.063995 41.025002
267.063995 24.159
269.044006 26.330999
297.075012 31.16
323.053986 25.511
325.070007 27.07
343.080994 218.0
369.059998 78.259003
385.091003 156.167007
387.071014 34.907001
419.148987 9.077
423.143005 23.302999
447.143005 8.392
END IONS
BEGIN IONS
SCANS=828
PEPMASS=483.27499
CHARGE=1
COLLISION_ENERGY=0.0
59.049 33.332001
69.07 16.052999
81.07 14.618
85.064003 30.309999
97.065002 23.546
105.069 12.364
165.091003 18.982
173.498001 308.27301
179.070007 3.498
191.106003 14.136
253.121002 158.630005
282.123993 268.80899
283.131989 154.940994
333.14801 178.776993
347.164001 196.505005
348.171997 179.171005
363.158997 165.720001
379.190002 358.380005
397.200012 379.385986
443.023987 11.311
END IONS
BEGIN IONS
SCANS=829
PEPMASS=483.409
CHARGE=0
COLLISION_ENERGY=0.0
62.130001 11.485
77.005997 10.907
89.058998 201.712006
90.063004 40.112999
133.085999 101.695
134.089005 27.879
148.731003 47.935001
173.498001 67.035004
177.112 24.959999
208.882004 10.318
221.966003 11.948
280.977997 11.573
283.174988 168.533005
284.178009 186.067993
301.023987 11.702
356.227997 12.348
357.230011 22.936001
427.924988 10.299
END IONS
BEGIN IONS
SCANS=830
PEPMASS=485.194
CHARGE=1
COLLISION_ENERGY=0.0
67.491997 30.841
71.822998 35.437
74.223 27.354
95.825996 28.938999
105.216003 29.75
121.282997 32.945
134.917007 33.080002
163.427002 30.294001
173.496994 435.532013
257.32901 28.552999
259.141998 31.188999
285.203003 28.937
292.619995 33.806
313.27301 128.427002
323.26001 31.700001
375.928986 33.216
END IONS
BEGIN IONS
SCANS=831
PEPMASS=485.215
CHARGE=0
COLLISION_ENERGY=0.0
69.038002 26.627001
93.07 18.201
97.537003 18.021999
111.080002 10.112
148.731995 327.182007
173.496994 776.68103
202.059006 265.513
203.067001 751.833008
219.061996 940.405029
221.078003 275.950989
287.125 148.490005
289.105988 19.309
305.131989 104.208
313.27301 138.408005
356.540009 19.32
385.126007 26.273001
400.148987 260.473999
401.156006 183.369003
433.830994 8.231
437.195007 89.999001
END IONS
BEGIN IONS
SCANS=832
PEPMASS=486.35901
CHARGE=1
COLLISION_ENERGY=0.0
69.069 536.830994
83.084999 169.164001
95.084999 43.624001
125.132004 85.378998
148.729996 48.816002
149.132004 45.341999
173.496002 289.479004
191.106003 45.563999
216.895004 12.02
219.210999 14.985
234.070999 9.764
245.153 61.771
258.063995 10.692
299.751007 6.884
315.231995 1355.978027
323.513 5.56
359.364014 6.469
372.907013 11.234
375.989014 8.88
430.602997 2.839
432.615997 9.299
435.092987 11.539
439.011993 7.984
END IONS
BEGIN IONS
SCANS=833
PEPMASS=487.26901
CHARGE=1
COLLISION_ENERGY=0.0
59.049 11.672
67.054001 3.863
71.063004 1.874
85.064003 7.274
91.054001 4.064
151.074997 9.966
165.089996 9.254
173.494995 16.395
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268.109009 85.620003
282.123993 58.748001
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298.118988 49.016998
299.127014 83.133003
365.174011 38.596001
367.190002 38.085999
383.18399 44.453999
385.200012 22.587
397.200012 28.961
433.235992 23.208
451.247009 257.541992
END IONS
BEGIN IONS
SCANS=834
PEPMASS=487.26901
CHARGE=1
COLLISION_ENERGY=0.0
81.07 23.712
91.054001 29.84
93.069 42.500999
105.069 56.493
119.084999 44.597
147.080002 89.422997
161.132004 63.143002
173.496994 126.100998
189.126999 85.911003
217.121994 47.487
235.132004 54.476002
261.110992 29.417
263.127014 26.601999
280.813995 15.641
289.105988 141.181
371.416992 14.3
387.140015 13.711
389.032013 32.195999
397.721985 13.103
END IONS
BEGIN IONS
SCANS=835
PEPMASS=488.21301
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 11.007
81.069 168.352997
95.084999 21.516001
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123.042999 105.807999
141.089996 48.797001
167.033005 98.226997
169.048996 81.967003
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195.028 44.261002
273.110992 6.156
291.122009 25.115
292.776001 4.282
307.934998 3.601
309.131989 172.291
376.255005 3.23
END IONS
BEGIN IONS
SCANS=836
PEPMASS=488.37399
CHARGE=1
COLLISION_ENERGY=0.0
69.07 114.446999
95.084999 252.089996
97.100998 297.321014
107.084999 67.350998
109.100998 57.721001
119.084999 121.364998
173.496994 615.010986
189.162994 491.346985
193.158005 369.10199
215.141998 95.806
217.158005 1656.61499
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281.957001 6.541
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344.053986 5.981
352.036011 4.314
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400.446991 4.367
425.304993 28.712
446.027008 7.096
END IONS
BEGIN IONS
SCANS=837
PEPMASS=489.224
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 8.1
69.069 29.635
85.064003 49.122002
95.068001 23.452999
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151.074005 25.870001
173.498001 99.850998
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375.153992 257.130005
421.160004 81.078003
443.21701 30.757
END IONS
BEGIN IONS
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PEPMASS=489.285
CHARGE=1
COLLISION_ENERGY=0.0
69.069 55.547001
91.054001 45.191002
95.072998 99.906998
107.084999 636.619019
145.100998 56.841999
159.115997 125.914001
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215.179001 26.728001
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374.158997 36.918999
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END IONS
BEGIN IONS
SCANS=839
PEPMASS=489.285
CHARGE=1
COLLISION_ENERGY=0.0
59.060001 14.471
67.054001 49.124001
93.07 16.921
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403.117004 10.887
421.127991 19.681
END IONS
BEGIN IONS
SCANS=840
PEPMASS=489.297
CHARGE=1
COLLISION_ENERGY=0.0
62.248001 8.404
69.07 30.414
71.471001 4.652
82.994003 2.08
98.063004 5.85
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151.074005 34.147999
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288.158997 2.164
330.205994 1115.561035
345.084991 2.372
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358.200989 198.764008
END IONS
BEGIN IONS
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PEPMASS=490.15601
CHARGE=2
COLLISION_ENERGY=0.0
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81.07 133.667999
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363.052002 30.978001
381.062012 43.237999
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555.090027 9.278
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572.096985 20.087999
573.101013 10.898
652.161011 1.374
653.164978 0.672
670.169006 25.15
671.174011 17.080999
END IONS
BEGIN IONS
SCANS=842
PEPMASS=491.23999
CHARGE=1
COLLISION_ENERGY=0.0
58.608002 5.93
58.914001 5.634
66.429001 6.206
69.07 14.638
86.096001 8.063
147.537003 6.525
151.074997 17.403999
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173.496994 101.433998
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206.080994 22.367001
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246.074997 137.447006
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314.138 58.837002
330.205994 64.388
332.148987 193.681
358.200012 14.185
360.144012 76.608002
374.630005 6.709
383.615997 6.734
END IONS
BEGIN IONS
SCANS=843
PEPMASS=491.30099
CHARGE=1
COLLISION_ENERGY=0.0
59.049 11.518
69.069 12.903
71.049004 173.548996
81.069 20.544001
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111.080002 59.924
127.074997 48.189999
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161.095001 36.123001
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217.121002 25.687
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247.132996 15.702
259.132996 11.626
277.143005 19.896999
329.209991 25.837999
347.221008 319.328003
365.230988 35.999001
END IONS
BEGIN IONS
SCANS=844
PEPMASS=491.30099
CHARGE=1
COLLISION_ENERGY=0.0
69.07 313.595001
83.084999 61.442001
105.07 179.259995
107.084999 208.076996
119.084999 187.582001
137.059006 72.008003
147.115997 169.145996
173.498993 240.729004
189.091003 26.097
215.179001 63.168999
251.089996 86.524002
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269.101013 48.879002
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313.216003 13.745
331.196014 36.125999
385.199005 14.359
419.256989 14.86
421.220001 14.225
437.268005 72.497002
END IONS
BEGIN IONS
SCANS=845
PEPMASS=492.29599
CHARGE=1
COLLISION_ENERGY=0.0
109.065002 18.524
121.064003 27.476999
135.080002 41.227001
151.074997 47.054001
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173.501007 41.791
179.070007 70.623001
181.085007 367.136993
233.153 63.622002
238.098007 9.367
241.121994 14.66
254.093002 15.915
269.117004 18.974001
299.127014 20.861
301.143005 173.084
315.15799 7.303
331.153015 6.998
END IONS
BEGIN IONS
SCANS=846
PEPMASS=493.16901
CHARGE=1
COLLISION_ENERGY=0.0
60.570999 15.911
71.189003 14.281
93.790001 15.674
98.194 35.932999
107.638 15.237
148.731995 139.841003
173.494003 421.755005
203.052002 86.502998
233.041 53.939999
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246.699997 10.592
269.11499 28.615
276.390991 13.468
313.104004 381.355011
331.114014 737.862976
359.365997 17.871
END IONS
BEGIN IONS
SCANS=847
PEPMASS=493.18399
CHARGE=1
COLLISION_ENERGY=0.0
67.917 20.159
78.891998 20.844
81.241997 22.285999
84.989998 19.660999
122.765999 21.871
136.848999 21.604
173.498001 412.526001
281.114014 50.957001
325.104004 247.576004
371.109009 101.045998
431.182007 34.257
449.191986 27.211
END IONS
BEGIN IONS
SCANS=848
PEPMASS=493.20499
CHARGE=1
COLLISION_ENERGY=0.0
79.096001 28.235001
81.443001 31.704
103.964996 33.215
110.251999 34.612999
168.477997 31.101
170.908997 35.056
173.496002 177.686005
243.046997 85.505997
245.061996 158.647003
310.772003 25.606001
407.131989 59.671001
424.134003 143.121002
425.140991 95.257004
434.47699 31.521999
END IONS
BEGIN IONS
SCANS=849
PEPMASS=493.259
CHARGE=0
COLLISION_ENERGY=0.0
67.054001 12.789
69.07 174.604004
91.054001 22.537001
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121.065002 82.225998
123.080002 59.633999
151.074997 60.674999
173.496994 63.041
179.070007 1211.469971
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238.311005 1.119
247.132004 201.608002
311.127014 4.565
324.010986 1.036
327.122986 1.136
329.138 2.302
354.575989 1.038
357.132996 7.948
END IONS
BEGIN IONS
SCANS=850
PEPMASS=493.259
CHARGE=1
COLLISION_ENERGY=0.0
66.886002 12.22
81.07 13.681
91.054001 33.786999
121.064003 27.312
135.080002 39.902
165.089996 84.485001
173.496994 107.268997
179.070007 78.462997
217.121994 60.571999
229.121994 117.115997
231.136993 88.666
245.117004 40.361
279.68399 14.255
283.933014 12.69
304.213989 11.623
325.141998 20.355
351.160004 13.512
377.174011 20.771
379.191986 15.185
381.204987 28.896
391.188995 35.085999
409.200012 66.671997
END IONS
BEGIN IONS
SCANS=851
PEPMASS=494.263
CHARGE=1
COLLISION_ENERGY=0.0
75.330002 14.399
80.300003 14.464
92.862999 16.124001
94.330002 15.841
102.600998 14.749
135.052002 311.061005
160.173004 18.082001
163.737 14.647
173.498001 390.138
178.070007 9.964
191.078003 109.679001
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300.403992 15.949
325.149994 7.136
369.128998 132.957001
395.181 38.789001
396.188995 130.136002
410.167999 72.158997
424.183014 601.741028
END IONS
BEGIN IONS
SCANS=852
PEPMASS=495.146
CHARGE=1
COLLISION_ENERGY=0.0
62.841999 20.054001
65.519997 13.4
67.415001 14.75
81.07 14.923
92.711998 14.572
118.521004 16.927
135.080002 88.338997
165.091003 182.488998
173.498001 917.179016
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233.153 216.899002
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258.920013 27.440001
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300.966003 51.994999
341.304993 17.684
391.050995 12.106
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413.093994 45.165001
431.102997 48.317001
END IONS
BEGIN IONS
SCANS=853
PEPMASS=495.202
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 42.096001
81.07 514.22699
91.054001 22.541
99.080002 277.812012
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297.112 22.183001
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315.122009 948.275024
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404.028015 2.674
419.088989 3.138
443.001007 2.801
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462.373993 3.411
463.459991 3.196
END IONS
BEGIN IONS
SCANS=854
PEPMASS=495.27499
CHARGE=1
COLLISION_ENERGY=0.0
59.006001 11.616
69.07 94.839996
79.054001 107.822998
91.054001 182.520004
107.084999 145.302994
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173.132004 63.202
173.496002 393.316986
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411.214996 4.9
427.210999 8.888
END IONS
BEGIN IONS
SCANS=855
PEPMASS=495.83401
CHARGE=1
COLLISION_ENERGY=0.0
59.305 47.568001
69.906998 41.800999
73.528999 39.687
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176.020996 44.749001
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389.397003 48.028
END IONS
BEGIN IONS
SCANS=856
PEPMASS=496.422
CHARGE=1
COLLISION_ENERGY=0.0
58.237999 6.148
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73.028 5.142
87.043999 13.969
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283.174011 772.213013
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399.276001 5.643
END IONS
BEGIN IONS
SCANS=857
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CHARGE=1
COLLISION_ENERGY=0.0
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451.210999 101.663002
461.195007 20.292
END IONS
BEGIN IONS
SCANS=858
PEPMASS=497.21799
CHARGE=1
COLLISION_ENERGY=0.0
61.740002 3.047
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91.054001 7.393
93.07 3.374
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317.138 219.602997
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461.196014 4.046
END IONS
BEGIN IONS
SCANS=859
PEPMASS=497.254
CHARGE=1
COLLISION_ENERGY=0.0
69.069 8.26
73.064003 13.995
83.049004 7.933
85.064003 16.860001
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397.200012 81.537003
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467.242004 4.093
END IONS
BEGIN IONS
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PEPMASS=497.28799
CHARGE=1
COLLISION_ENERGY=0.0
58.557999 8.754
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70.803001 10.262
93.834 9.814
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472.463013 9.919
END IONS
BEGIN IONS
SCANS=861
PEPMASS=497.29001
CHARGE=1
COLLISION_ENERGY=0.0
69.07 18.156
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119.084999 35.576
135.080002 33.862999
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429.22699 3.853
END IONS
BEGIN IONS
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PEPMASS=499.233
CHARGE=1
COLLISION_ENERGY=0.0
69.07 10.543
73.064003 14.07
83.049004 13.323
85.064003 42.944
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469.256989 14.543
END IONS
BEGIN IONS
SCANS=863
PEPMASS=499.26999
CHARGE=1
COLLISION_ENERGY=0.0
59.049 21.972
67.054001 2.826
69.07 1.562
85.064003 22.284
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469.257996 119.418999
END IONS
BEGIN IONS
SCANS=864
PEPMASS=499.26999
CHARGE=1
COLLISION_ENERGY=0.0
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97.065002 7.219
99.043999 3.479
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365.174011 3.019
367.190002 147.662994
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433.235992 18.556
END IONS
BEGIN IONS
SCANS=865
PEPMASS=501.20999
CHARGE=1
COLLISION_ENERGY=0.0
59.783001 42.518002
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102.338997 29.714001
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303.118988 147.692001
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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75.805 11.593
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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PEPMASS=504.36899
CHARGE=1
COLLISION_ENERGY=0.0
69.069 628.609985
81.07 41.278999
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95.084999 82.007004
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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96.496002 5.329
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END IONS
BEGIN IONS
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CHARGE=1
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END IONS
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END IONS
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END IONS
BEGIN IONS
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END IONS
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
SCANS=876
PEPMASS=511.17499
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 12.721
76.021004 170.522995
81.069 76.879997
95.084999 146.830994
118.031998 121.973999
123.080002 119.449997
146.026001 175.735001
167.033005 128.408005
193.048996 109.654999
195.028 61.084
221.057999 91.25
261.020996 14.426
273.110992 46.804001
291.122009 407.229004
323.093994 51.889
331.100006 54.868
343.825012 2.127
349.109985 16.877001
366.139008 2.224
402.21701 1.965
408.147003 62.014
436.141998 70.347
END IONS
BEGIN IONS
SCANS=877
PEPMASS=511.194
CHARGE=1
COLLISION_ENERGY=0.0
64.349998 29.211
79.977997 21.52
84.25 20.059
107.210999 22.047001
121.064003 84.603996
151.074997 28.870001
173.498001 640.781982
181.085007 232.406006
191.031006 33.868999
221.078003 111.456001
233.041 89.839996
287.125 68.537003
291.730011 19.65
296.359009 22.587999
313.104004 417.528992
329.098999 19.780001
END IONS
BEGIN IONS
SCANS=878
PEPMASS=511.233
CHARGE=1
COLLISION_ENERGY=0.0
73.064003 4.656
83.049004 15.262
85.064003 4.696
99.043999 9.92
101.058998 20.547001
151.074005 9.541
165.089996 12.851
173.498001 59.463001
179.070007 21.768999
253.121994 34.382999
269.117004 63.375999
282.125 40.578999
297.112 92.023003
311.127014 38.827999
312.13501 102.836998
313.143005 55.125999
351.158997 21.461
395.184998 21.384001
407.184998 18.152
411.187012 192.371002
412.187988 16.715
463.210999 27.049999
465.22699 97.612
481.221008 14.654
END IONS
BEGIN IONS
SCANS=879
PEPMASS=511.26999
CHARGE=1
COLLISION_ENERGY=0.0
69.07 87.919998
79.054001 70.449997
91.054001 154.080002
105.07 70.736
107.084999 88.302002
121.064003 147.470001
135.080002 816.263
165.089996 1717.083008
173.496994 562.018005
179.070999 1603.58606
181.085007 532.773987
231.136993 184.563004
233.153 1011.580017
249.147995 352.610992
299.127014 60.803001
311.127014 67.126999
313.143005 180.391998
339.101013 41.338001
341.138 113.466003
367.190002 80.448997
397.200989 45.192001
409.200989 73.494003
425.195007 37.787998
427.210999 32.743
463.247009 3.118
END IONS
BEGIN IONS
SCANS=880
PEPMASS=511.26901
CHARGE=1
COLLISION_ENERGY=0.0
59.049 43.155998
67.054001 8.555
69.07 4.572
85.064003 83.672997
135.080002 9.272
149.095993 13.105
163.110992 12.888
165.091003 20.774
179.070007 33.952
191.106003 18.938
233.153 91.887001
247.132004 31.049
249.147995 37.187
263.127014 175.292007
281.117004 34.995998
282.123993 28.638
296.140015 26.15
311.127014 20.457001
348.17099 18.975
379.190002 37.389
380.196991 20.128
397.200012 70.017998
411.216003 56.791
465.261993 78.638
483.27301 23.52
END IONS
BEGIN IONS
SCANS=881
PEPMASS=511.26901
CHARGE=1
COLLISION_ENERGY=0.0
61.464001 34.417999
67.473999 31.982
67.867996 34.527
87.824997 33.402
95.406998 36.358002
99.989998 31.794001
162.401993 36.834
173.498001 360.096985
193.085007 45.233002
212.776993 34.523998
217.675995 36.957001
225.695007 33.168999
293.136993 45.640999
328.233002 32.806999
339.122986 36.005001
379.190002 102.623001
416.505005 33.626999
END IONS
BEGIN IONS
SCANS=882
PEPMASS=511.379
CHARGE=1
COLLISION_ENERGY=0.0
62.431999 15.237
69.07 16.233999
74.959 14.904
81.07 15.29
127.470001 16.853001
151.074997 34.255001
165.089996 28.254
173.496002 273.778992
177.089996 19.972
189.089996 50.756001
203.106003 19.867001
259.169006 34.271999
273.18399 16.716
287.200012 17.993
295.17099 15.85
297.97699 14.404
369.69101 15.656
425.303986 33.587002
443.315002 291.638
455.31601 22.537001
END IONS
BEGIN IONS
SCANS=883
PEPMASS=512.33801
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 11.872
69.069 11.857
70.065002 18.927
81.069 14.133
95.084999 25.277
136.074997 50.188
165.089996 41.820999
173.496994 152.130005
179.070007 41.299999
180.072998 20.482
219.136993 17.263
258.221008 97.908997
260.237 15.996
276.230988 375.05899
288.231995 76.189003
310.778015 10.321
END IONS
BEGIN IONS
SCANS=884
PEPMASS=512.41602
CHARGE=1
COLLISION_ENERGY=0.0
64.415001 9.936
86.950996 16.181999
89.058998 480.467987
133.085007 315.820007
148.729996 12.047
165.089996 24.056999
166.093994 16.296
173.496994 236.257004
177.110992 68.051003
233.153 20.184
234.156998 38.578999
249.147995 12.107
250.151993 8.444
278.247986 33.277
327.200989 629.487976
347.734985 4.547
394.484985 9.664
402.113007 10.651
END IONS
BEGIN IONS
SCANS=885
PEPMASS=513.28302
CHARGE=1
COLLISION_ENERGY=0.0
66.584999 12.641
68.842003 13.13
70.222 14.386
83.012001 13.192
116.697998 15.632
123.872002 13.812
156.522995 13.865
173.496002 210.593002
187.574005 14.974
205.468002 14.221
256.373993 14.852
261.740997 13.311
317.135986 45.533001
329.171997 29.605
345.170013 24.114
387.213989 522.374023
389.536011 13.764
END IONS
BEGIN IONS
SCANS=886
PEPMASS=513.28497
CHARGE=1
COLLISION_ENERGY=0.0
59.049 15.694
85.064003 69.295998
91.054001 31.283001
121.064003 47.855
135.080002 117.753998
151.074997 254.238998
165.089996 278.583008
173.498001 162.264008
179.072998 367.688995
181.085007 136.128006
217.121994 123.186996
235.132004 143.173996
247.132004 44.792999
281.138 154.699005
295.131989 56.185001
313.143005 143.830002
325.143005 377.390991
341.304993 40.478001
367.190002 5.748
385.200989 5.119
409.200989 144.332993
415.210999 80.177002
427.210999 45.571999
445.221008 17.923
455.242004 5.446
477.263 4.474
END IONS
BEGIN IONS
SCANS=887
PEPMASS=513.39398
CHARGE=1
COLLISION_ENERGY=0.0
63.241001 29.263
99.349998 34.386002
151.074997 53.689999
173.498001 326.352997
177.089996 335.075989
189.091003 60.198002
191.106003 124.488998
319.190002 36.543999
END IONS
BEGIN IONS
SCANS=888
PEPMASS=515.26501
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 3.033
69.07 5.302
73.065002 11.894
83.049004 7.066
85.065002 28.832001
101.058998 77.364998
135.080002 12.335
151.074997 6.915
165.091003 56.787998
173.498993 7.813
195.115997 8.631
223.110992 22.601
240.113998 23.416
255.136993 53.681999
282.125 53.476002
283.131989 29.622999
298.119995 36.421001
313.143005 76.719002
315.158997 167.662003
380.161987 8.242
395.184998 79.731003
397.200012 84.805
413.195007 27.298
415.210999 23.940001
467.242004 2.761
479.242004 71.596001
END IONS
BEGIN IONS
SCANS=889
PEPMASS=515.31897
CHARGE=1
COLLISION_ENERGY=0.0
61.762001 53.748001
81.181999 43.104
115.036003 47.151001
128.828003 56.118
173.494995 574.315002
204.182999 44.858002
222.343994 45.939999
223.102997 43.223999
268.714996 48.844002
301.149994 42.695999
END IONS
BEGIN IONS
SCANS=890
PEPMASS=515.32001
CHARGE=1
COLLISION_ENERGY=0.0
61.074001 51.063999
64.338997 49.408001
72.446999 50.564999
94.203003 48.907001
147.235992 49.888
148.731003 460.006989
173.494003 229.692993
264.352997 60.466999
END IONS
BEGIN IONS
SCANS=891
PEPMASS=515.32001
CHARGE=1
COLLISION_ENERGY=0.0
62.804001 36.675999
63.654999 36.196999
66.517998 39.276001
72.207001 35.999001
111.498001 37.723
165.074005 41.355999
173.498001 546.380005
181.820007 37.257
193.617996 36.784
242.960007 40.312
284.325989 35.729
320.351013 40.372002
END IONS
BEGIN IONS
SCANS=892
PEPMASS=515.32001
CHARGE=1
COLLISION_ENERGY=0.0
68.174004 33.997002
74.137001 37.32
124.074997 66.547997
173.496994 429.205994
175.871994 30.157
180.927002 29.674999
191.192993 37.592999
278.247009 157.612
279.251007 177.891998
END IONS
BEGIN IONS
SCANS=893
PEPMASS=517.28003
CHARGE=1
COLLISION_ENERGY=0.0
59.049 26.514999
67.054001 2.052
85.064003 7.635
105.07 2.84
135.080002 4.035
151.074997 6.204
165.089996 21.601999
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179.070007 8.721
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267.101013 42.112999
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384.192993 30.725
385.200989 21.219999
397.200012 35.297001
413.195007 46.16
415.210999 117.678001
451.247009 57.166
469.257996 129.371002
481.257996 37.564999
487.268005 38.932999
END IONS
BEGIN IONS
SCANS=894
PEPMASS=517.36798
CHARGE=1
COLLISION_ENERGY=0.0
61.009998 17.799
71.084999 24.783001
72.043999 39.783001
78.037003 28.621
95.084999 34.966999
131.063004 44.714001
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149.074005 124.693001
173.496994 69.247002
239.237 34.171001
261.125 32.110001
265.540009 12.564
310.273987 92.342003
362.656006 12.479
387.303986 317.431
389.945007 11.255
418.496002 10.916
END IONS
BEGIN IONS
SCANS=895
PEPMASS=519.23798
CHARGE=1
COLLISION_ENERGY=0.0
69.07 18.649
69.255997 13.081
81.07 23.295
85.004997 14.394
95.084999 37.740002
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140.848999 15.446
173.496994 301.381989
174.065994 16.695999
175.074005 16.52
189.018005 21.642
203.070007 130.542007
207.494003 15.472
231.617996 13.942
238.406006 15.073
278.894989 12.87
311.091003 34.341
337.070007 65.535004
355.080994 60.743999
375.238007 14.662
451.174988 143.751999
END IONS
BEGIN IONS
SCANS=896
PEPMASS=519.23798
CHARGE=1
COLLISION_ENERGY=0.0
60.830002 1.525
69.07 23.107
78.170998 2.048
121.028 5.135
167.033005 71.323997
173.498993 9.483
186.067001 24.868
189.089996 9.618
195.028 31.929001
201.089996 305.515991
255.136993 49.634998
257.153015 251.298996
269.153015 42.708
283.131989 59.659
325.216003 15.813
334.083008 4.854
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351.194 10.028
405.169006 6.867
415.152008 3.761
433.162994 16.927
451.174011 40.866001
482.369995 1.878
END IONS
BEGIN IONS
SCANS=897
PEPMASS=519.25897
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 26.503
79.054001 60.379002
91.054001 30.426001
107.049004 69.283997
109.065002 136.179993
135.044006 64.505997
147.080002 172.203995
153.054001 133.130005
189.126999 65.094002
199.112 38.449001
217.121994 71.880997
235.132996 59.405998
245.117004 25.785
263.127991 39.862
415.174988 6.911
END IONS
BEGIN IONS
SCANS=898
PEPMASS=519.27197
CHARGE=1
COLLISION_ENERGY=0.0
73.888 28.396999
78.702003 20.881001
79.054001 24.138
91.054001 31.499001
107.084999 41.542
135.080002 441.48999
153.091003 73.952003
165.091003 1083.661987
173.496994 439.028992
187.072998 141.899994
217.046997 44.421001
240.660995 17.872
273.145996 152.296005
285.109009 72.343002
287.125 15.505
295.070007 19.764999
351.119995 3.892
381.131012 33.992001
382.138 27.973
449.195007 4.186
450.200989 115.250999
451.209015 42.257999
END IONS
BEGIN IONS
SCANS=899
PEPMASS=521.25403
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 152.042999
79.054001 56.293999
81.061996 362.778992
95.084999 516.297974
123.075996 255.871994
151.074997 158.789993
167.033005 36.202
173.498001 469.143005
177.078003 112.938004
193.048996 26.745001
203.070007 62.521999
267.101013 37.782001
285.112 184.298996
309.221985 154.029007
311.091003 59.914001
313.105988 199.382004
329.101013 80.579002
355.117004 153.218002
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435.179993 185.746994
436.183014 33.417999
453.19101 836.258972
454.192993 199.115005
465.188995 20.736
END IONS
BEGIN IONS
SCANS=900
PEPMASS=521.28802
CHARGE=1
COLLISION_ENERGY=0.0
60.283001 12.596
75.678001 13.166
89.660004 12.512
123.128998 15.768
135.080002 16.061001
136.074997 72.238998
165.089996 113.415001
173.496994 272.471008
187.072006 378.183014
201.050995 159.526993
203.067001 172.968994
219.061996 172.227997
259.128998 16.252001
271.128998 116.221001
273.144989 47.250999
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347.898987 9.111
383.145996 99.261002
384.153992 37.612
385.161011 50.041
407.179993 20.454
437.192993 39.23
END IONS
BEGIN IONS
SCANS=901
PEPMASS=522.16699
CHARGE=2
COLLISION_ENERGY=0.0
85.064003 6.218
88.841003 3.483
95.084999 5.588
95.316002 2.979
123.080002 5.789
151.074997 9.146
173.498001 44.592999
195.065002 50.466
207.063995 16.365999
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219.063995 38.668999
261.110992 85.878998
279.122009 85.397003
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303.089996 34.855999
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374.605011 10.707
425.095001 4.765
451.072998 65.752998
452.075989 4.512
469.083008 35.561001
625.195984 3.716
650.44397 3.117
END IONS
BEGIN IONS
SCANS=902
PEPMASS=522.30603
CHARGE=1
COLLISION_ENERGY=0.0
69.069 11.801
91.054001 98.959999
93.07 232.522995
95.049004 61.68
105.069 14.155
147.080002 306.677002
173.5 89.640999
189.126999 178.024994
199.110992 101.945
217.121994 252.884003
235.132004 237.565002
245.117004 72.633003
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311.199005 2.877
312.20401 3.349
322.382996 1.441
375.212006 2.124
383.18399 6.27
END IONS
BEGIN IONS
SCANS=903
PEPMASS=522.35797
CHARGE=1
COLLISION_ENERGY=0.0
70.065002 38.532001
81.07 7.485
91.054001 44.626999
93.07 71.924004
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136.074997 74.091003
146.095993 73.612999
154.158997 103.628998
165.089996 95.007004
173.498993 92.919998
179.070007 125.600998
244.205002 89.667
246.220993 792.078003
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274.216003 60.443001
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338.424988 4.912
338.705994 5.081
344.959015 4.458
355.119995 5.943
396.287994 39.285999
401.778992 4.751
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424.283997 19.222
426.299011 16.344999
END IONS
BEGIN IONS
SCANS=904
PEPMASS=523.27002
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 6.764
81.07 23.42
92.780998 6.916
95.084999 11.985
99.080002 8.076
107.084999 7.422
163.037994 72.244003
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173.494003 80.204002
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287.127014 11.624
303.122986 254.197006
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409.213013 7.003
END IONS
BEGIN IONS
SCANS=905
PEPMASS=523.28101
CHARGE=1
COLLISION_ENERGY=0.0
71.511002 3.452
74.594002 3.589
91.054001 94.419998
97.891998 3.509
105.069 23.687
148.731003 17.535999
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173.5 17.601999
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364.190002 389.557007
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487.335999 3.468
END IONS
BEGIN IONS
SCANS=906
PEPMASS=523.30402
CHARGE=1
COLLISION_ENERGY=0.0
63.146 2.11
68.286003 10.938
70.030998 1.557
91.271004 1.619
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133.809006 1.617
135.080002 2.082
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214.916 1.752
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273.144989 1874.521973
291.156006 13.196
314.171997 7.754
340.156006 1.771
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443.837006 2.432
END IONS
BEGIN IONS
SCANS=907
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CHARGE=1
COLLISION_ENERGY=0.0
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81.07 20.933001
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173.496994 189.785995
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270.112 52.931999
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274.143005 73.740997
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436.283997 9.546
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494.363007 76.348999
END IONS
BEGIN IONS
SCANS=908
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CHARGE=1
COLLISION_ENERGY=0.0
70.065002 35.762001
81.07 32.342999
82.052002 10.047
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148.731003 17.627001
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167.033005 260.657013
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195.028 96.466003
235.117996 342.417999
321.005005 6.769
END IONS
BEGIN IONS
SCANS=909
PEPMASS=525.35797
CHARGE=1
COLLISION_ENERGY=0.0
69.069 17.927999
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END IONS
BEGIN IONS
SCANS=910
PEPMASS=526.02301
CHARGE=1
COLLISION_ENERGY=0.0
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81.069 50.797001
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90.065002 13.163
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END IONS
BEGIN IONS
SCANS=911
PEPMASS=526.125
CHARGE=1
COLLISION_ENERGY=0.0
61.903999 10.82
66.908997 8.753
89.058998 12.668
116.984001 17.437
131.0 33.744999
143.0 35.805
170.994995 35.089001
173.496002 300.618988
174.988998 45.854
189.005005 69.297997
225.041 31.641001
239.057007 21.820999
248.475006 9.039
250.072006 9.115
327.200012 31.582001
337.166992 278.076996
339.161987 17.051001
393.088013 10.455
433.746002 10.589
475.72699 10.54
END IONS
BEGIN IONS
SCANS=912
PEPMASS=526.43201
CHARGE=1
COLLISION_ENERGY=0.0
81.537003 6.133
84.332001 5.412
87.043999 17.783001
87.405998 5.404
89.058998 790.911987
133.085007 507.643005
173.498001 225.873993
177.110992 137.848007
179.070007 6.96
195.121994 2.337
221.136993 38.821999
239.147995 23.117001
262.894012 3.97
271.82901 3.563
283.174988 23.792
327.200989 1135.409058
329.567993 6.104
338.842987 5.746
351.316986 5.193
358.778015 3.646
396.260986 5.396
405.212006 2.749
419.411987 6.211
END IONS
BEGIN IONS
SCANS=913
PEPMASS=527.22803
CHARGE=1
COLLISION_ENERGY=0.0
69.07 10.298
73.064003 10.007
91.054001 14.731
99.043999 15.066
101.058998 59.860001
121.064003 17.32
135.080002 30.337
151.074997 25.664
165.089996 91.443001
173.496994 37.006001
179.070007 208.085007
193.085007 19.299999
205.121994 19.809
268.109009 29.004999
269.117004 32.801998
279.122009 76.442001
283.131989 27.764999
299.127014 36.937
301.143005 27.941
367.190002 25.207001
381.188995 34.917
395.18399 13.35
423.179993 34.727001
451.210999 26.615999
461.196014 10.936
479.205994 35.594002
481.259003 9.655
END IONS
BEGIN IONS
SCANS=914
PEPMASS=527.26398
CHARGE=1
COLLISION_ENERGY=0.0
65.525002 25.138
71.248001 25.833
91.054001 38.082001
101.058998 150.485992
135.080002 225.658005
165.089996 461.411987
173.498001 1084.364014
179.070007 623.330994
181.085007 193.513
195.063995 149.421005
233.153 83.035004
247.130005 98.408997
265.143005 111.378998
279.122009 65.987999
285.109009 75.681
311.127014 35.076
313.143005 63.779999
397.200012 7.323
413.195007 18.177
425.195007 10.878
425.480988 20.919001
467.242004 6.497
479.242004 4.521
END IONS
BEGIN IONS
SCANS=915
PEPMASS=529.28003
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 7.949
69.07 3.611
85.065002 15.75
105.07 4.793
121.064003 6.13
135.080002 6.256
165.091003 13.19
173.498993 13.736
179.070007 42.672001
189.089996 7.698
231.138 22.778
247.132004 34.037998
281.127991 81.273003
282.125 34.984001
295.132996 41.316002
324.13501 38.499001
325.143005 64.059998
379.190002 20.594
397.200989 19.794001
421.200989 17.799999
427.210999 364.937988
429.22699 24.497999
465.263 62.730999
483.273987 28.287001
493.257996 19.072001
501.283997 3.556
END IONS
BEGIN IONS
SCANS=916
PEPMASS=529.28003
CHARGE=1
COLLISION_ENERGY=0.0
69.07 54.570999
83.028999 13.734
101.058998 35.57
121.064003 54.014999
135.080002 156.731003
151.074997 113.011002
165.091003 387.971985
173.496994 129.990997
179.070999 553.424011
181.085007 217.483994
233.153 73.708
251.164001 43.903999
293.138 84.244003
299.127014 162.302002
301.143005 216.565994
311.127991 223.591003
313.143005 163.423996
315.158997 162.391006
367.190002 117.211998
381.205994 70.306999
395.184998 134.281998
397.200012 52.027
413.196014 189.024002
443.205994 69.799004
463.247009 94.460999
481.251007 38.497002
END IONS
BEGIN IONS
SCANS=917
PEPMASS=531.27502
CHARGE=1
COLLISION_ENERGY=0.0
69.032997 6.984
91.054001 80.889
105.07 7.576
117.069 27.709999
119.084999 1482.11499
133.063995 166.285004
172.188004 3.577
173.496994 117.555
181.085007 3.264
235.147003 11.311
243.100998 10.894
243.520996 2.154
261.110992 3.149
263.127014 19.351
307.117004 13.383
335.734985 2.013
340.165985 3.151
348.769012 3.422
394.69101 1.965
397.200989 13.489
411.178986 13.96
END IONS
BEGIN IONS
SCANS=918
PEPMASS=531.36603
CHARGE=1
COLLISION_ENERGY=0.0
71.262001 39.451
78.209999 41.139
88.505997 45.102001
96.509003 40.997002
148.733002 390.016998
173.494003 237.024994
195.098999 79.875999
251.125 75.041
286.987 51.351002
END IONS
BEGIN IONS
SCANS=919
PEPMASS=533.25201
CHARGE=1
COLLISION_ENERGY=0.0
63.470001 21.013
63.952999 24.073
64.538002 8.346
68.898003 21.931999
91.003998 28.959999
106.537003 24.441999
134.072006 48.971001
164.082001 264.429993
173.498001 1777.074951
179.069 154.457001
201.050995 95.862
217.046005 1062.281006
219.061996 79.915001
269.113007 33.439999
285.109009 932.096008
287.125 1102.699951
307.790009 6.409
347.825012 6.307
354.183014 5.525
395.109985 268.605011
396.115997 137.434998
397.125 149.794006
419.14801 7.469
463.171997 185.022995
464.178986 293.730011
END IONS
BEGIN IONS
SCANS=920
PEPMASS=533.38202
CHARGE=1
COLLISION_ENERGY=0.0
64.210999 31.403
69.877998 32.055
80.616997 31.224001
89.212997 34.483002
120.5 31.24
128.335999 31.704
155.632996 32.379002
173.496994 514.437988
193.505997 31.367001
195.098999 66.542999
220.207001 32.083
259.445007 30.347
283.529999 30.096001
292.51001 32.779999
433.644989 37.859001
END IONS
BEGIN IONS
SCANS=921
PEPMASS=533.38202
CHARGE=1
COLLISION_ENERGY=0.0
63.676998 37.146
63.966 35.054001
64.324997 39.896
67.742996 37.217999
75.475998 37.233002
125.496002 40.207001
140.794006 42.314999
141.949997 41.280998
173.496994 652.276001
218.690002 37.373001
END IONS
BEGIN IONS
SCANS=922
PEPMASS=534.36499
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 164.617004
81.069 250.759003
93.069 68.003998
95.084999 196.022995
109.100998 106.521004
161.132004 47.145
173.498001 237.664993
175.147995 17.93
245.225998 177.973999
263.235992 308.606995
263.821991 7.16
265.252014 2.913
295.756012 6.802
337.27301 127.745003
355.283997 35.307999
362.643005 6.93
371.256989 33.125999
389.268005 41.646999
407.278015 60.298
425.289001 36.240002
441.384003 3.673
END IONS
BEGIN IONS
SCANS=923
PEPMASS=535.23297
CHARGE=1
COLLISION_ENERGY=0.0
64.987999 4.422
66.317001 5.012
67.054001 5.748
79.176003 4.831
96.167 4.567
167.033005 161.130005
173.498001 75.890999
195.028 104.126999
201.089996 211.285995
257.153015 119.581001
267.136993 39.483002
279.085999 26.115
323.200012 169.304993
374.255005 5.29
433.164001 6.942
END IONS
BEGIN IONS
SCANS=924
PEPMASS=535.26703
CHARGE=1
COLLISION_ENERGY=0.0
62.550999 28.569
64.656998 29.618999
69.085999 18.341999
106.085999 32.057999
107.086998 43.921001
121.064003 65.375
135.080002 353.946014
165.089996 847.208984
173.496002 947.950989
181.085007 372.191986
217.046005 568.906982
219.061996 583.388977
221.078003 334.174988
285.109009 492.917999
287.125 1138.360962
289.140015 3507.739014
301.104004 112.237
367.11499 39.317001
382.139008 36.490002
397.125 394.039001
398.132996 457.062988
399.140991 49.634998
421.161011 97.693001
465.187988 90.386002
466.195007 1092.500977
467.203003 186.479996
477.359009 2.831
END IONS
BEGIN IONS
SCANS=925
PEPMASS=535.26703
CHARGE=1
COLLISION_ENERGY=0.0
70.065002 21.302999
71.306 25.379999
88.074997 54.875
88.431999 23.870001
106.085999 289.09201
107.088997 35.066002
145.932007 22.996
171.005005 21.503
173.5 235.589005
184.863007 21.136999
235.990005 21.535
250.419006 22.459
287.127014 26.912001
289.151001 150.479996
449.260986 27.802999
END IONS
BEGIN IONS
SCANS=926
PEPMASS=535.29102
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 2.373
69.07 1.278
85.064003 4.364
151.074997 7.518
165.089996 8.024
173.498001 9.29
175.074997 11.098
179.070007 27.118
219.136993 17.054001
233.115997 46.824001
268.109009 44.27
282.123993 37.382
284.104004 33.903999
298.118988 32.219002
299.127014 61.356998
365.174011 24.773001
367.190002 23.483999
383.184998 30.417
385.200012 18.778
397.200012 27.518
433.235992 20.872
451.247009 220.434006
469.256989 193.901993
487.268005 64.833
499.268005 8.247
END IONS
BEGIN IONS
SCANS=927
PEPMASS=536.23297
CHARGE=2
COLLISION_ENERGY=0.0
91.107002 2.513
135.117004 3.617
147.044006 5.089
153.128006 6.755
173.496002 58.595001
195.065994 52.186001
207.033997 23.242001
225.044998 29.969
251.024994 9.435
269.035004 32.928001
287.04599 21.497999
312.085999 16.246
326.10199 7.958
327.109009 8.426
359.135986 12.691
385.115997 20.839001
400.110992 70.472
403.126007 19.444
429.105988 92.417
445.084015 69.074997
447.117004 89.380997
463.095001 59.191002
497.169006 17.754
513.146973 19.485001
579.174988 9.764
605.155029 26.851
606.156982 7.181
623.166016 45.051998
624.164978 6.724
673.21698 29.677999
674.218018 5.257
691.228027 38.294998
692.22998 8.66
741.281006 37.43
742.280029 8.248
759.291992 27.653
END IONS
BEGIN IONS
SCANS=928
PEPMASS=536.28601
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 69.792999
71.818001 8.076
79.054001 110.335999
91.054001 11.782
107.049004 140.720001
109.065002 348.018005
135.044006 173.522995
147.080002 277.255005
153.054001 382.329987
171.065002 109.829002
189.126999 225.957001
217.121994 253.106003
235.132004 222.785004
245.117004 95.262001
263.127014 304.355988
281.138 27.486
304.153992 28.392
332.148987 12.278
358.234009 6.818
365.252014 1.368
389.485992 6.992
397.162994 1.819
415.174011 49.085999
END IONS
BEGIN IONS
SCANS=929
PEPMASS=536.323
CHARGE=1
COLLISION_ENERGY=0.0
66.481003 3.411
70.065002 99.426003
88.074997 206.919006
106.085999 1594.051025
148.731003 10.646
173.498001 52.612
181.085007 10.247
212.378006 2.223
223.192001 1.981
229.380005 2.088
256.164001 1.953
278.787994 2.996
312.894012 2.458
391.290009 2.312
END IONS
BEGIN IONS
SCANS=930
PEPMASS=536.38
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 45.536999
69.07 47.303001
81.069 61.651001
83.084999 48.032001
95.084999 70.877998
121.100998 57.890999
135.115997 55.481998
173.496994 102.037003
223.617004 7.026
247.240997 51.132
265.252014 141.175003
283.261993 19.642
339.289001 114.007004
355.263 9.211
357.299988 93.290001
373.27301 14.418
391.285004 22.743
409.294006 38.546001
END IONS
BEGIN IONS
SCANS=931
PEPMASS=537.21301
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 5.421
79.054001 14.62
81.07 152.287003
95.084999 36.174999
99.080002 109.772003
165.091003 22.992001
167.033005 25.976
173.494003 25.542
179.070007 116.264
201.089996 83.500999
215.033005 26.723
243.028 78.275002
257.153015 65.929001
261.039001 6.945
291.122009 41.115002
337.105988 3.878
351.122986 4.976
357.132996 109.713997
379.117004 19.434999
381.096008 7.896
421.127014 5.237
439.138 2.815
451.174988 2.885
464.092987 2.214
469.184998 5.228
END IONS
BEGIN IONS
SCANS=932
PEPMASS=537.25098
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 17.237
69.028999 23.423
81.063004 66.263
95.084999 38.618999
139.074997 38.773998
173.492996 63.553001
201.052002 272.369995
203.067993 499.164001
219.061996 297.332001
221.078003 72.320999
261.110992 43.542999
287.125 133.134003
289.11499 344.300995
311.091003 88.403999
329.101013 45.839001
337.070007 109.93
355.080994 61.252998
399.140991 44.337002
400.14801 46.735001
401.156006 35.987
423.177002 15.839
451.174011 287.355011
465.574005 8.047
468.210999 52.443001
END IONS
BEGIN IONS
SCANS=933
PEPMASS=537.24902
CHARGE=1
COLLISION_ENERGY=0.0
69.07 15.685
79.054001 10.913
81.07 202.889008
95.084999 52.313999
99.080002 134.509003
167.033005 69.839996
173.498001 74.753998
179.070007 190.729996
201.089996 401.350006
243.028 63.330002
257.153015 339.652008
269.153015 24.608
275.164001 32.516998
291.122009 64.141998
325.216003 9.932
343.213989 8.232
351.122009 3.377
357.132996 145.348999
379.117004 25.899
381.096985 5.709
433.165009 2.825
439.139008 2.723
451.174988 11.653
END IONS
BEGIN IONS
SCANS=934
PEPMASS=537.24902
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 13.085
69.07 3.516
81.07 25.068001
111.043999 6.283
121.028 7.523
151.074997 125.811996
167.033005 338.566986
189.089996 34.195999
201.089996 376.269989
205.085007 94.675003
217.085007 87.126999
257.153015 337.037994
259.131989 90.156998
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321.112 11.555
333.110992 3.353
377.101013 4.246
387.160004 4.664
388.145996 4.796
415.153992 11.748
423.178986 17.655001
433.164001 45.334999
451.174011 47.685001
END IONS
BEGIN IONS
SCANS=935
PEPMASS=537.28302
CHARGE=1
COLLISION_ENERGY=0.0
60.368999 14.321
67.054001 21.878
69.113998 22.997
79.054001 15.315
81.07 40.514999
95.084999 81.390999
123.080002 41.418999
173.496994 530.025024
201.052002 378.143005
203.067993 971.426025
219.061996 763.916992
221.078003 164.757996
271.128998 57.188999
287.125 355.851013
289.140015 441.424011
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337.070007 194.369995
355.080994 113.947998
399.140991 116.172997
400.148987 108.185997
401.156006 81.212997
451.178009 456.455994
468.210999 105.933998
469.200012 342.29599
487.263 8.394
END IONS
BEGIN IONS
SCANS=936
PEPMASS=538.25299
CHARGE=0
COLLISION_ENERGY=0.0
66.18 4.646
67.403999 5.036
81.063004 28.524
95.084999 37.959
117.181 5.159
123.080002 5.254
148.729996 71.442001
173.498001 81.219002
201.052002 98.688004
203.067993 300.356995
204.072006 172.210999
219.061996 217.188004
220.065994 107.677002
287.125 66.431
288.127991 76.496002
289.140015 48.507999
290.144012 64.660004
338.072998 75.165001
356.084015 46.5
400.145996 44.261002
401.153015 45.862999
402.160004 35.028
424.181 21.948999
452.178009 234.020996
469.216003 56.419998
END IONS
BEGIN IONS
SCANS=937
PEPMASS=538.396
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 37.049
71.084999 66.82
81.069 48.821999
85.028 36.584
95.084999 87.650002
109.100998 36.57
156.138 34.312
165.089996 18.67
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249.257004 8.817
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287.125 18.714001
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411.30899 75.334
429.321014 286.822998
END IONS
BEGIN IONS
SCANS=938
PEPMASS=539.203
CHARGE=1
COLLISION_ENERGY=0.0
81.07 23.834999
95.032997 63.574001
113.033997 62.835999
148.729004 36.331001
167.033005 253.334
173.498001 39.247002
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213.065002 88.384003
216.052002 28.440001
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319.319 5.964
370.304993 6.709
477.200012 7.2
END IONS
BEGIN IONS
SCANS=939
PEPMASS=539.22803
CHARGE=1
COLLISION_ENERGY=0.0
91.054001 10.13
93.07 12.298
95.084999 12.638
99.043999 30.483999
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123.080002 23.625999
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507.199005 7.941
END IONS
BEGIN IONS
SCANS=940
PEPMASS=539.26501
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 28.232
79.054001 32.41
81.066002 203.479004
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99.080002 63.972
165.089996 426.373993
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173.494995 133.460999
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453.190002 576.010986
END IONS
BEGIN IONS
SCANS=941
PEPMASS=539.32001
CHARGE=1
COLLISION_ENERGY=0.0
82.128998 42.533001
84.946999 39.271
89.348 38.584
96.259003 46.807999
148.731995 306.009003
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173.498001 262.649994
185.041 51.657001
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258.067993 43.467999
END IONS
BEGIN IONS
SCANS=942
PEPMASS=539.32001
CHARGE=1
COLLISION_ENERGY=0.0
68.302002 41.887001
93.623001 32.096001
96.804001 36.854
100.058998 34.23
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151.917007 37.619999
173.496994 658.968018
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289.140015 46.75
END IONS
BEGIN IONS
SCANS=943
PEPMASS=539.35101
CHARGE=1
COLLISION_ENERGY=0.0
61.161999 20.975
71.008003 10.48
81.069 15.271
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295.221985 11.44
301.118988 41.957001
332.497986 10.255
347.725006 11.046
367.320007 13.934
387.31601 16.167
397.292999 32.137001
409.285004 295.917999
425.286987 104.150002
453.282013 92.447998
465.274994 40.372002
468.502014 17.128
471.292999 86.161003
491.328003 14.753
493.347992 25.450001
END IONS
BEGIN IONS
SCANS=944
PEPMASS=540.224
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 20.919001
91.054001 25.712999
105.069 13.92
107.084999 26.618999
135.080002 151.854996
153.089996 23.319
165.089996 539.346985
173.496002 46.915001
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206.080994 6.038
233.153 3.665
246.074997 9.694
250.070007 3.809
276.231995 103.153
308.075012 3.695
340.320007 3.325
340.664001 3.041
END IONS
BEGIN IONS
SCANS=945
PEPMASS=540.36902
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 8.649
93.07 11.94
109.065002 27.542
121.064003 51.081001
123.080002 28.433001
135.080002 43.511002
151.074997 158.177002
173.496994 145.557007
181.085007 648.04303
215.106003 21.035
219.136993 57.301998
246.220993 180.229996
274.216003 72.750999
276.230988 37.832001
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306.243011 30.145
327.200989 29.587
338.231995 30.482
341.25 6.742
384.643005 2.276
398.304993 12.538
426.299988 107.332001
444.311005 29.41
454.295013 124.440002
472.306 46.866001
END IONS
BEGIN IONS
SCANS=946
PEPMASS=540.44702
CHARGE=1
COLLISION_ENERGY=0.0
65.912003 11.472
89.058998 678.382996
133.085007 423.718994
148.731995 182.985001
173.494995 150.496994
177.112 74.844002
221.138 29.054001
226.358002 9.635
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283.174988 23.639999
293.205994 12.364
296.421997 12.573
320.417999 14.819
322.326996 11.402
327.200989 332.501007
340.539001 11.357
END IONS
BEGIN IONS
SCANS=947
PEPMASS=541.24103
CHARGE=1
COLLISION_ENERGY=0.0
74.891998 10.284
81.643997 11.214
90.046997 10.321
148.733002 28.125
154.998993 27.863001
169.014999 26.638
173.5 55.483002
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217.119003 176.490997
237.078003 19.266001
261.109009 169.089996
273.114014 12.601
291.123993 13.53
303.119995 111.984001
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403.213013 14.099
411.18399 24.110001
429.191986 54.757999
431.207001 38.077999
441.192993 53.824001
455.166992 22.811001
END IONS
BEGIN IONS
SCANS=948
PEPMASS=541.31403
CHARGE=0
COLLISION_ENERGY=0.0
61.82 23.291
90.117996 17.549999
90.346001 18.931
96.533997 18.848
148.731995 75.524002
151.074997 54.035
173.5 93.533997
181.085007 130.419006
182.089005 38.375999
215.106995 24.094
247.225006 22.851999
276.264008 17.686001
313.104004 225.865997
372.049011 17.556
382.265991 19.261999
426.299988 24.459999
427.303009 67.175003
455.299011 27.761
469.881012 20.570999
473.30899 17.398001
477.106995 44.811001
END IONS
BEGIN IONS
SCANS=949
PEPMASS=541.336
CHARGE=1
COLLISION_ENERGY=0.0
71.416 48.437
74.289001 48.337002
75.109001 44.723999
115.344002 48.459
147.567993 46.580002
148.731003 146.740997
173.498001 442.734985
178.723007 43.629002
202.690002 43.278999
261.358002 43.735001
330.247009 43.344002
END IONS
BEGIN IONS
SCANS=950
PEPMASS=542.242
CHARGE=1
COLLISION_ENERGY=0.0
75.058998 43.305
77.456001 20.764
90.764999 21.469999
148.733994 62.202
154.998993 100.740997
167.0 68.943001
169.014999 78.819
173.496002 145.347
179.070007 55.511002
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225.041 34.573002
308.546997 25.374001
372.399994 24.055
431.13501 34.264999
441.194 59.344002
445.225006 37.796001
473.218994 75.567001
483.201996 65.686996
END IONS
BEGIN IONS
SCANS=951
PEPMASS=542.38501
CHARGE=0
COLLISION_ENERGY=0.0
67.054001 71.235001
79.054001 107.834
81.07 53.070999
91.054001 105.227997
105.07 85.827003
119.084999 97.249001
173.494003 122.122002
179.070007 51.870998
192.065002 109.904999
194.080994 505.924988
206.080994 555.656006
262.143005 118.920998
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274.143005 164.535995
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426.300995 14.464
436.283997 21.823
437.290009 21.718
438.299011 293.442993
439.304993 59.845001
494.362 238.440002
495.365997 44.034
506.362 584.58197
END IONS
BEGIN IONS
SCANS=952
PEPMASS=543.12903
CHARGE=1
COLLISION_ENERGY=0.0
61.011002 6.821
65.817001 4.731
83.245003 12.031
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108.813004 4.418
114.324997 4.692
173.179001 4.27
173.496002 226.464005
183.606003 4.629
190.061996 4.549
226.061996 39.372002
243.065002 34.787998
244.072006 210.283005
257.042999 50.617001
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272.066986 1296.675049
337.73999 4.645
338.695007 4.778
355.997009 4.736
359.937012 4.527
385.567993 4.566
420.334015 4.202
431.112 6.703
455.112 31.858
END IONS
BEGIN IONS
SCANS=953
PEPMASS=543.26001
CHARGE=1
COLLISION_ENERGY=0.0
73.065002 11.769
83.049004 8.222
85.065002 26.781
101.058998 91.824997
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179.070007 8.642
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240.113998 19.107
255.136993 39.134998
265.143005 60.661999
282.125 42.731998
298.119995 28.615
313.143005 57.919998
315.158997 125.067001
341.138 19.129
395.184998 75.982002
397.200012 59.126999
413.195007 27.822001
415.210999 10.463
425.195007 32.804001
479.242004 42.748001
497.252991 25.287001
507.235992 1.407
END IONS
BEGIN IONS
SCANS=954
PEPMASS=543.35101
CHARGE=1
COLLISION_ENERGY=0.0
77.332001 34.602001
85.065002 41.671001
93.460999 33.305
148.733002 254.238998
173.496002 211.945999
179.069 52.816002
208.457993 30.495001
222.576004 32.764999
263.127014 94.707001
272.066986 213.451996
END IONS
BEGIN IONS
SCANS=955
PEPMASS=544.22198
CHARGE=2
COLLISION_ENERGY=0.0
110.337997 5.689
147.044006 7.116
166.714005 6.373
171.013 6.317
173.496994 72.419998
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463.093994 218.682999
480.199005 40.501999
498.209991 16.174
503.213989 18.507999
639.142029 27.153999
689.192993 18.983
707.20697 30.562
757.26001 31.358999
END IONS
BEGIN IONS
SCANS=956
PEPMASS=544.36401
CHARGE=1
COLLISION_ENERGY=0.0
69.07 17.514999
79.054001 23.368
91.054001 16.884001
93.112999 3.287
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268.108002 14.322
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309.497009 3.293
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315.158997 198.593994
383.222992 8.222
END IONS
BEGIN IONS
SCANS=957
PEPMASS=544.40002
CHARGE=1
COLLISION_ENERGY=0.0
69.07 34.186001
79.054001 26.129
81.07 19.75
93.07 21.667999
95.084999 9.809
151.074997 64.650002
173.501999 22.370001
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194.080994 423.552002
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272.067993 7.219
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399.631989 5.992
428.31601 41.643002
440.315002 100.074997
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458.325012 8.342
END IONS
BEGIN IONS
SCANS=958
PEPMASS=545.14502
CHARGE=1
COLLISION_ENERGY=0.0
62.743 8.397
70.972 5.816
72.942001 5.924
77.200996 5.24
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244.072006 347.554993
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272.066986 1421.100952
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358.398987 4.555
401.065002 44.583
415.079987 3.362
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457.13501 34.707001
475.136993 2.824
END IONS
BEGIN IONS
SCANS=959
PEPMASS=545.27502
CHARGE=1
COLLISION_ENERGY=0.0
64.722 9.422
83.012001 11.162
93.07 14.251
95.084999 11.364
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364.019989 12.458
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443.204987 13.445
END IONS
BEGIN IONS
SCANS=960
PEPMASS=547.15997
CHARGE=1
COLLISION_ENERGY=0.0
67.473999 10.002
69.421997 8.457
83.569 8.541
94.902 9.608
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491.096985 35.091
END IONS
BEGIN IONS
SCANS=961
PEPMASS=547.23102
CHARGE=1
COLLISION_ENERGY=0.0
61.618999 4.127
66.688004 12.8
70.984001 24.1
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106.085999 125.279999
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173.496002 739.328979
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283.092987 48.637001
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339.747986 2.6
413.794006 2.632
436.755005 2.18
440.320007 4.363
477.151001 29.881001
478.160004 1232.479004
END IONS
BEGIN IONS
SCANS=962
PEPMASS=547.29102
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 5.632
83.012001 2.956
85.065002 18.523001
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465.263 394.109009
483.273987 173.445999
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END IONS
BEGIN IONS
SCANS=963
PEPMASS=547.32703
CHARGE=1
COLLISION_ENERGY=0.0
81.07 44.933998
93.07 40.598
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349.252014 35.676998
367.263 101.793999
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END IONS
BEGIN IONS
SCANS=964
PEPMASS=549.24701
CHARGE=0
COLLISION_ENERGY=0.0
61.026001 139.404007
61.236 31.666
66.570999 80.013
67.406998 23.231001
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173.498993 833.567017
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303.118988 41.282001
350.088989 22.721001
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410.194 33.356998
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END IONS
BEGIN IONS
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PEPMASS=551.24103
CHARGE=1
COLLISION_ENERGY=0.0
66.556 74.278999
68.282997 41.446999
104.551003 36.181999
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288.053986 39.297001
END IONS
BEGIN IONS
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PEPMASS=551.24103
CHARGE=1
COLLISION_ENERGY=0.0
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67.235001 34.033001
77.302002 31.438999
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290.333008 30.763
END IONS
BEGIN IONS
SCANS=967
PEPMASS=551.24103
CHARGE=1
COLLISION_ENERGY=0.0
61.209999 196.964005
73.208 41.280998
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483.177002 54.729
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END IONS
BEGIN IONS
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PEPMASS=551.242
CHARGE=1
COLLISION_ENERGY=0.0
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173.498001 705.731018
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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118.634003 34.109001
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173.496002 654.422974
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END IONS
BEGIN IONS
SCANS=970
PEPMASS=551.26202
CHARGE=1
COLLISION_ENERGY=0.0
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61.25 1307.484009
61.481998 68.554001
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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PEPMASS=553.24402
CHARGE=1
COLLISION_ENERGY=0.0
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167.033005 281.065002
173.496994 133.166
195.042999 319.002014
263.127991 23.139999
272.106995 8.055
273.112 14.214
291.122009 73.167
END IONS
BEGIN IONS
SCANS=978
PEPMASS=553.25702
CHARGE=1
COLLISION_ENERGY=0.0
61.472 177.352997
77.720001 32.025002
88.170998 25.971001
103.597 28.105
134.593994 26.181
153.283005 26.433001
173.496002 448.612
207.212997 27.156
255.742004 30.681999
290.803009 30.440001
354.123993 28.724001
419.182007 118.32
END IONS
BEGIN IONS
SCANS=979
PEPMASS=553.26501
CHARGE=1
COLLISION_ENERGY=0.0
83.049004 32.243
91.054001 35.362999
93.07 83.917
119.084999 41.308998
121.064003 44.290001
149.059006 158.490005
161.132004 55.153
165.089996 56.354
189.126999 92.620003
235.132004 237.352997
253.143005 52.165001
263.127014 27.521
281.138 25.913
419.169006 4.556
END IONS
BEGIN IONS
SCANS=980
PEPMASS=553.27802
CHARGE=1
COLLISION_ENERGY=0.0
61.473999 389.139008
81.069 88.029999
84.876999 6.912
95.084999 82.970001
99.080002 37.611
167.033005 286.856995
173.496994 997.059998
195.054993 319.381012
201.059006 690.166016
203.067001 649.380005
219.061996 844.835022
275.123993 101.116997
287.125 373.625
289.140015 97.656998
291.122009 106.564003
303.119995 124.533997
305.13501 169.416
384.153015 22.943001
399.140015 92.589996
400.14801 121.278999
401.156006 68.922997
423.177002 45.916
463.052002 8.475
467.203003 49.528
469.208008 133.281998
483.196014 7.39
484.205994 346.381012
485.213989 10.765
END IONS
BEGIN IONS
SCANS=981
PEPMASS=553.47302
CHARGE=1
COLLISION_ENERGY=0.0
61.473 23.365
70.065002 231.835007
136.074997 6.682
148.729004 38.674
169.847 5.883
173.496994 39.563
221.925003 5.522
223.082001 6.607
233.970001 5.752
276.230988 12.671
278.247009 506.166992
289.140015 18.290001
290.143005 12.002
291.145996 9.44
302.106995 13.266
361.352997 5.18
399.161987 11.69
401.268005 5.964
467.226013 13.423
469.174011 7.619
484.199005 20.403999
END IONS
BEGIN IONS
SCANS=982
PEPMASS=554.13202
CHARGE=0
COLLISION_ENERGY=0.0
69.069 86.697998
70.072998 4.619
91.054001 23.219
121.064003 22.809
153.990997 23.879999
166.998993 34.515999
195.063995 28.629999
197.009995 28.669001
201.089996 110.211998
226.011993 32.301998
257.153015 111.305
270.002014 79.521004
287.005005 14.707
319.046997 20.702
320.054993 29.132
337.058014 17.09
401.053009 5.903
417.046997 13.211
444.033997 29.504999
445.041992 56.443001
463.053009 173.511002
464.052002 11.438
513.111023 27.563999
END IONS
BEGIN IONS
SCANS=983
PEPMASS=554.28101
CHARGE=0
COLLISION_ENERGY=0.0
61.585999 81.370003
61.808998 24.955999
70.855003 24.695
96.183998 28.968
148.729996 179.537994
151.074997 37.082001
173.498001 162.916
179.069 64.746002
208.044006 25.231001
289.140015 93.892998
290.144012 108.300003
303.121002 58.139
304.122986 59.919998
323.09201 26.458
END IONS
BEGIN IONS
SCANS=984
PEPMASS=554.297
CHARGE=0
COLLISION_ENERGY=0.0
69.07 18.443001
97.064003 18.52
105.069 26.555
125.023003 21.931
131.085007 27.084
147.080002 36.540001
173.501007 65.554001
175.110992 42.511002
189.126999 83.213997
201.089996 66.241997
202.093994 42.932999
217.121994 87.778999
235.132004 103.018997
257.153015 36.435001
258.157013 38.244999
263.127014 166.671997
281.138 22.902
469.186005 12.51
470.187988 42.952999
483.237 39.958
END IONS
BEGIN IONS
SCANS=985
PEPMASS=554.34802
CHARGE=1
COLLISION_ENERGY=0.0
61.595001 13.565
67.054001 26.509001
70.065002 33.293999
95.084999 146.145996
124.074997 24.882999
136.074997 58.965
148.731995 48.273998
173.496002 72.684998
188.143005 19.239
230.190002 13.433
257.131989 12.311
258.221008 108.449997
260.235992 18.312
276.230988 311.075012
288.230988 69.622002
320.713013 11.344
401.54599 11.895
END IONS
BEGIN IONS
SCANS=986
PEPMASS=554.38501
CHARGE=1
COLLISION_ENERGY=0.0
69.07 11.021
70.065002 26.611
81.07 10.022
95.084999 13.492
112.074997 18.132999
146.095993 10.955
173.494995 108.160004
242.634995 5.414
248.237 9.14
258.221008 15.531
276.230988 761.901001
END IONS
BEGIN IONS
SCANS=987
PEPMASS=555.22498
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 8.95
79.054001 14.159
81.069 194.613007
95.084999 34.333
99.080002 141.854996
151.074997 28.700001
165.089996 36.219002
173.498993 76.989998
179.070007 17.493999
215.033005 33.828999
217.048996 20.176001
243.028 97.388
258.156006 10.844
285.112 10.701
337.106995 15.376
351.122986 10.289
357.132996 135.417007
379.117004 40.116001
381.096008 26.57
439.138 8.953
487.227997 4.415
500.992004 3.817
519.200989 28.795
END IONS
BEGIN IONS
SCANS=988
PEPMASS=555.25897
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 9.353
79.054001 12.475
81.07 147.266006
85.065002 11.226
95.084999 50.088001
99.080002 110.360001
139.074997 29.135
173.498001 18.610001
175.074997 13.986
181.048996 54.886002
217.121994 61.050999
219.138 20.591
235.132004 20.618
271.132996 13.967
277.106995 8.165
283.096008 6.896
285.112 27.246
301.105988 7.326
351.145996 15.043
369.169006 21.438999
379.153992 16.639
397.164001 178.895004
415.174988 14.881
421.164001 20.429001
439.174988 50.449001
457.184998 6.749
491.243011 7.114
493.257996 10.249
509.253998 6.626
519.237 17.867001
END IONS
BEGIN IONS
SCANS=989
PEPMASS=555.29303
CHARGE=1
COLLISION_ENERGY=0.0
61.698002 40.326
81.069 54.605
83.178001 18.683001
95.084999 21.818001
99.080002 28.464001
148.733994 125.441002
167.033005 97.950996
173.494003 86.873001
195.028 68.190002
204.074997 37.644001
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286.625 17.561001
305.13501 52.853001
307.151001 42.505001
357.131989 18.622999
397.160004 34.084999
409.756989 18.784
427.171997 39.472
479.046997 19.612
486.221985 50.360001
487.230011 53.380001
490.860992 19.921
END IONS
BEGIN IONS
SCANS=990
PEPMASS=555.29303
CHARGE=1
COLLISION_ENERGY=0.0
70.862999 2.02
72.285004 9.706
81.069 5.031
83.084999 2.082
95.084999 2.233
135.046005 3.685
147.080002 8.612
148.082993 7.931
173.498993 37.523998
181.085007 8.442
217.121002 2.505
220.070007 31.775999
221.078003 19.805
237.059998 3.134
285.110992 2.93
289.140015 2791.781982
319.092987 2.954
330.166992 2.701
348.06601 2.213
383.134003 1.871
401.144989 6.133
451.196991 7.37
453.191986 5.998
467.19101 2.73
469.207001 6.399
487.21701 1.207
502.251007 0.873
519.26001 0.252
END IONS
BEGIN IONS
SCANS=991
PEPMASS=556.328
CHARGE=1
COLLISION_ENERGY=0.0
69.069 7.4
83.013 7.523
109.064003 24.396999
121.064003 35.409
123.080002 21.673
135.080002 35.855
151.074997 61.41
153.091003 48.470001
181.085007 704.012024
221.425995 3.496
222.113007 8.346
245.949005 3.249
305.257996 3.88
308.860992 3.567
311.588013 3.43
333.44101 3.427
379.868988 3.328
END IONS
BEGIN IONS
SCANS=992
PEPMASS=556.36401
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 39.500999
70.065002 80.011002
81.069 44.902
97.100998 48.097
124.074997 64.764
136.074997 154.561005
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173.498001 180.294998
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230.188995 10.626
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258.221008 295.766998
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276.230988 730.913025
288.230988 149.078003
312.231995 26.688
329.617004 4.315
356.218994 6.521
378.242004 18.878
396.252991 23.705999
END IONS
BEGIN IONS
SCANS=993
PEPMASS=556.44202
CHARGE=1
COLLISION_ENERGY=0.0
65.778 6.717
87.043999 13.724
89.058998 262.811005
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133.085007 162.998993
148.731995 44.847
173.494003 38.341999
177.110992 50.77
221.136993 14.711
223.873001 9.591
257.980988 9.252
261.608002 7.655
278.247009 9.157
283.174011 16.808001
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327.201996 17.639
332.123993 8.188
356.769012 6.847
369.251007 7.964
371.22699 288.174011
417.266998 7.376
END IONS
BEGIN IONS
SCANS=994
PEPMASS=557.34601
CHARGE=1
COLLISION_ENERGY=0.0
61.925999 143.115005
65.873001 35.694
76.024002 38.298
78.684998 37.719002
116.815002 37.43
140.406998 38.780998
141.556 38.553001
143.501999 37.071999
173.496002 480.040985
280.5 36.627998
357.832001 36.577
377.265991 40.092999
END IONS
BEGIN IONS
SCANS=995
PEPMASS=558.34302
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 33.469002
69.07 543.416992
85.065002 69.776001
95.084999 90.556
121.064003 181.138
123.080002 163.516998
165.091003 93.492996
173.496002 151.294006
179.070007 3937.228027
233.153 90.962997
247.132004 1270.202026
263.127014 101.723999
274.194 14.978
292.190002 2.012
335.255005 1.066
337.765991 1.116
356.141998 0.549
416.165985 0.349
419.015015 0.096
428.015991 0.479
428.739014 1.26
453.097992 0.269
END IONS
BEGIN IONS
SCANS=996
PEPMASS=558.37903
CHARGE=1
COLLISION_ENERGY=0.0
62.041 10.945
70.065002 7.581
81.069 10.338
97.100998 15.25
124.074997 63.312
125.096001 19.253
136.074997 17.92
148.731995 28.202999
173.494003 26.403999
250.216003 7.384
260.235992 18.007999
262.252014 33.487999
278.247009 577.405029
290.247009 91.274002
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347.769989 5.499
355.630005 6.929
380.257996 15.505
398.268005 11.035
508.700012 5.88
515.208984 5.732
517.708984 6.626
END IONS
BEGIN IONS
SCANS=997
PEPMASS=559.23102
CHARGE=1
COLLISION_ENERGY=0.0
62.136002 16.285999
64.934998 6.693
72.803001 5.577
88.535004 6.315
105.615997 6.247
119.030998 6.628
134.75 6.057
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173.496002 305.428009
176.598999 4.635
180.242996 4.572
218.589005 4.557
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288.709991 6.373
304.006012 1.392
313.104004 2522.575928
331.11499 5.133
355.221985 1.447
393.050995 1.316
405.963989 9.167
442.571991 1.754
464.588989 5.077
470.946991 5.299
END IONS
BEGIN IONS
SCANS=998
PEPMASS=559.25403
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 18.216999
79.054001 35.081001
81.069 41.660999
97.100998 58.140999
125.095001 67.961998
139.037994 38.423
173.494003 42.855
191.069 23.427
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207.100998 80.32
231.100998 20.049
249.110992 38.294998
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273.110992 13.435
291.122009 5.838
331.190002 53.507999
349.200012 11.415
355.190002 4.637
373.199005 275.769012
391.210999 107.860001
436.824005 3.651
468.666992 3.275
523.231018 10.694
END IONS
BEGIN IONS
SCANS=999
PEPMASS=559.36102
CHARGE=1
COLLISION_ENERGY=0.0
61.044998 24.907
62.151001 99.494003
70.956001 25.341
110.787003 24.642
120.429001 24.525999
133.990997 24.695999
173.498001 605.02002
181.085007 25.559
214.154007 26.059
220.602005 25.497999
238.201004 22.292999
243.214005 23.823
376.235992 24.318001
END IONS
BEGIN IONS
SCANS=1000
PEPMASS=560.33502
CHARGE=1
COLLISION_ENERGY=0.0
62.257999 103.357002
64.662003 29.176001
88.959999 18.849001
101.975998 17.764
148.733002 74.636002
150.684006 19.207001
158.057007 22.794001
173.498001 605.776978
179.069 19.200001
181.085007 34.132999
225.216003 17.658001
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310.105011 26.945999
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338.100006 91.300003
342.203003 26.221001
366.130005 26.077
405.769989 17.176001
406.567993 21.971001
444.25 26.764
448.207001 98.695
458.230011 27.721001
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464.277008 74.462997
474.260986 76.489998
END IONS
BEGIN IONS
SCANS=1001
PEPMASS=560.35901
CHARGE=1
COLLISION_ENERGY=0.0
69.07 27.997
83.012001 30.610001
109.064003 105.075996
121.064003 140.910995
135.080002 171.332993
151.074997 267.213013
153.089996 174.057999
179.070007 109.427002
181.085007 2304.778076
233.153 69.519997
241.121994 22.677999
247.132004 28.997999
269.117004 24.23
299.127991 40.321999
301.143005 229.792999
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315.15799 5.763
367.188995 0.7
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399.216003 0.741
411.214996 0.68
435.252014 0.983
END IONS
BEGIN IONS
SCANS=1002
PEPMASS=560.35901
CHARGE=1
COLLISION_ENERGY=0.0
69.069 621.86499
74.023003 61.880001
81.07 162.514999
83.084999 217.246002
88.039001 230.684006
107.084999 83.792999
134.044006 514.395996
148.731995 76.376999
165.091003 467.091003
173.498993 402.153015
179.070007 35.639
181.085007 267.252991
247.132996 10.06
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383.294006 46.139
391.299011 82.697998
401.304993 122.345001
409.309998 149.548996
427.320007 147.832993
447.979004 8.568
461.221985 6.038
END IONS
BEGIN IONS
SCANS=1003
PEPMASS=560.39502
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 13.551
69.069 15.149
81.069 15.685
83.084999 11.005
95.084999 15.13
107.084999 14.133
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179.070007 41.931999
194.080002 149.604004
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304.153992 75.723999
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456.311005 10.845
524.372986 34.771
532.856995 9.918
END IONS
BEGIN IONS
SCANS=1004
PEPMASS=561.24701
CHARGE=1
COLLISION_ENERGY=0.0
61.132 8.822
62.360001 111.042999
65.848999 20.733999
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89.237 25.76
100.014 27.624001
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173.496994 298.86499
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190.059006 10.23
212.044006 8.382
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492.173004 123.57
END IONS
BEGIN IONS
SCANS=1005
PEPMASS=562.29199
CHARGE=1
COLLISION_ENERGY=0.0
69.07 9.578
74.612999 5.359
143.072006 15.996
144.080002 33.233002
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173.5 31.851
194.080002 67.342003
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262.143005 112.156998
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330.205994 274.539001
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358.200989 91.181999
403.200989 117.834999
END IONS
BEGIN IONS
SCANS=1006
PEPMASS=562.35101
CHARGE=1
COLLISION_ENERGY=0.0
62.481998 113.684998
63.737 24.309999
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74.193001 11.53
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156.584 26.877001
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END IONS
BEGIN IONS
SCANS=1007
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CHARGE=0
COLLISION_ENERGY=0.0
64.582001 23.693001
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97.064003 55.029999
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526.388 23.903
END IONS
BEGIN IONS
SCANS=1008
PEPMASS=563.26202
CHARGE=1
COLLISION_ENERGY=0.0
68.250999 4.544
75.512001 4.881
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110.596001 4.59
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175.350006 5.22
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END IONS
BEGIN IONS
SCANS=1009
PEPMASS=563.26501
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 24.165001
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81.069 144.735001
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148.731003 61.922001
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477.190002 69.001999
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512.890991 12.348
END IONS
BEGIN IONS
SCANS=1010
PEPMASS=563.32202
CHARGE=1
COLLISION_ENERGY=0.0
81.069 82.537003
93.069 84.32
95.084999 114.977997
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337.252014 17.563
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365.247009 98.598999
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END IONS
BEGIN IONS
SCANS=1011
PEPMASS=563.33502
CHARGE=0
COLLISION_ENERGY=0.0
62.591999 27.665001
80.448997 9.557
91.782997 10.841
97.394997 10.315
103.026001 10.015
107.887001 11.221
165.634995 10.973
173.496994 747.825989
179.069 50.783001
181.085999 14.339
192.520004 10.09
234.690002 9.971
237.835999 8.047
238.565994 12.736
299.196991 179.660995
299.796997 9.661
301.213013 46.785
315.191986 311.167999
317.207001 372.458008
356.217987 22.267
357.076996 10.536
379.556 9.464
406.783997 11.094
429.96701 8.441
440.481995 8.915
463.024994 10.59
END IONS
BEGIN IONS
SCANS=1012
PEPMASS=563.34998
CHARGE=0
COLLISION_ENERGY=0.0
62.595001 35.921001
64.779999 33.611
81.07 42.422001
98.055 34.250999
148.733002 264.854004
173.494003 138.886993
208.755005 28.621
215.574005 33.459999
239.697998 30.224001
263.721008 29.219999
287.738007 32.150002
294.828003 32.153
311.752991 29.122999
355.928009 33.186001
371.524994 31.764999
372.859009 30.271999
433.285004 57.733002
479.158997 41.784
494.135986 40.363998
END IONS
BEGIN IONS
SCANS=1013
PEPMASS=564.35101
CHARGE=1
COLLISION_ENERGY=0.0
76.228996 9.691
83.059998 33.443001
93.043999 15.563
110.070999 447.002014
148.735001 73.191002
173.496002 58.465
198.220993 94.096001
207.087006 23.348
235.082001 30.245001
252.108002 47.444
258.096985 9.087
290.257996 15.618
303.118988 23.393999
321.130005 12.555
339.140991 11.726
341.885986 9.289
358.348999 9.729
427.290009 10.526
432.292999 12.491
536.354004 26.568001
546.338989 26.530001
END IONS
BEGIN IONS
SCANS=1014
PEPMASS=564.367
CHARGE=1
COLLISION_ENERGY=0.0
62.706001 209.923996
64.084 3.604
71.857002 3.647
75.575996 4.635
78.149002 4.541
78.543999 4.133
136.048996 5.034
141.091003 27.261
148.731995 24.792
165.089996 5.178
173.496994 149.389999
215.054993 48.955002
241.070007 74.579002
242.078003 284.667999
258.072998 339.916992
259.080994 243.218994
312.119995 103.157997
314.098999 36.965
315.192993 9.234
317.208008 11.093
328.11499 56.752998
329.122986 68.888
382.161987 13.659
396.178009 29.84
410.194 6.591
422.816986 5.254
466.255005 29.33
478.291992 28.362
480.272003 32.085999
494.286987 83.917
495.295013 39.217999
END IONS
BEGIN IONS
SCANS=1015
PEPMASS=564.39001
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 12.215
81.059998 51.126999
95.084999 82.462997
123.065002 111.879997
167.033005 110.712997
173.496994 41.629002
177.054001 27.921
193.048996 69.490997
195.028 73.477997
245.115997 14.843
273.110992 40.438999
291.121002 359.487
321.028992 4.316
END IONS
BEGIN IONS
SCANS=1016
PEPMASS=565.20502
CHARGE=1
COLLISION_ENERGY=0.0
62.799999 41.917999
69.334 11.22
121.064003 21.222
135.080002 32.558998
149.020004 33.216
151.074005 57.085999
153.089996 36.810001
173.498993 131.078995
181.085007 138.710999
202.059006 15.955
255.485001 10.161
259.019989 83.585999
299.052002 11.264
300.30899 10.51
317.062012 156.774994
326.52301 11.052
360.115997 16.389999
411.104004 24.849001
439.132996 97.917
489.584015 14.243
496.132996 22.261999
END IONS
BEGIN IONS
SCANS=1017
PEPMASS=565.24103
CHARGE=0
COLLISION_ENERGY=0.0
81.166 13.256
85.107002 11.136
108.053001 11.0
109.143997 10.666
120.210999 11.333
121.026001 202.268005
173.496994 749.026978
179.070007 224.498993
201.052002 280.888
203.067001 55.699001
219.061996 34.047001
221.076996 104.042
285.109009 66.438004
287.123993 22.33
299.088989 186.281998
301.104004 62.895
317.098999 157.270004
319.11499 621.968018
397.118988 7.347
398.131989 32.553001
409.526001 6.962
410.394989 6.769
461.373993 6.823
466.195007 17.290001
END IONS
BEGIN IONS
SCANS=1018
PEPMASS=565.242
CHARGE=1
COLLISION_ENERGY=0.0
63.028 73.697998
72.422997 20.944
79.077003 18.827999
84.122002 21.155001
118.412003 19.655001
173.496994 325.964996
179.069 20.924999
215.541 19.877001
230.852005 19.464001
234.677994 24.603001
247.597 21.827
280.898987 23.304001
303.119995 27.386999
305.13501 362.367004
END IONS
BEGIN IONS
SCANS=1019
PEPMASS=565.27802
CHARGE=0
COLLISION_ENERGY=0.0
62.807999 66.672997
78.903 18.181
89.301003 18.931
106.085999 81.853996
142.281998 17.945
173.498001 244.199997
181.085007 69.375
203.067001 39.702999
217.046005 142.087006
233.078003 27.754999
249.072998 46.971001
285.109009 54.415001
289.140991 23.539
317.135986 36.228001
351.733002 15.939
428.144012 35.721001
461.470001 18.139
476.480988 17.434999
479.201996 24.909
END IONS
BEGIN IONS
SCANS=1020
PEPMASS=565.30103
CHARGE=1
COLLISION_ENERGY=0.0
68.150002 18.055
83.867996 12.662
109.065002 15.436
121.064003 56.068001
135.080002 29.037001
151.074997 101.932999
153.089996 68.438004
173.498001 204.281998
181.085007 622.844971
203.959 13.537
211.408005 14.518
265.141998 69.537003
267.158997 8.356
279.122009 4.362
281.138 57.714001
283.153992 554.789001
325.143005 2.729
364.428986 19.377001
397.200989 5.735
409.200989 4.37
427.210999 20.364
451.247986 15.127
469.257996 16.539
487.269012 7.104
511.269012 7.065
END IONS
BEGIN IONS
SCANS=1021
PEPMASS=566.34802
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 30.313
70.065002 48.266998
81.069 92.209
95.084999 198.552002
123.064003 198.462997
136.074997 88.181
167.033005 111.453003
173.498001 96.882004
193.048996 135.960007
195.028 50.210999
258.221008 225.867996
273.110992 42.248001
276.230988 1390.577026
291.122009 201.270996
END IONS
BEGIN IONS
SCANS=1022
PEPMASS=566.56299
CHARGE=0
COLLISION_ENERGY=0.0
62.951 59.199001
72.081001 46.132
75.121002 11.945
109.100998 46.805
112.112 14.877
127.111 82.724998
148.733994 54.553001
170.153 21.879
173.496994 219.488998
184.169006 1221.855957
207.802994 8.573
217.046997 9.248
237.593994 7.65
239.347 8.638
253.054993 7.402
255.242004 7.441
310.98999 10.089
318.433014 11.741
322.042999 10.902
351.170013 10.921
366.372986 77.454002
389.095001 9.049
429.144989 7.11
440.457001 14.463
503.143005 10.864
END IONS
BEGIN IONS
SCANS=1023
PEPMASS=567.23602
CHARGE=0
COLLISION_ENERGY=0.0
80.999001 32.991001
95.711998 34.083
102.894997 36.583
103.483002 32.377998
119.398003 36.507
122.184998 35.251999
173.496002 638.33197
175.160995 40.242001
217.906006 35.533001
253.977005 37.419998
325.824005 40.679001
END IONS
BEGIN IONS
SCANS=1024
PEPMASS=567.23602
CHARGE=1
COLLISION_ENERGY=0.0
66.675003 38.820999
68.778999 47.049999
81.128998 44.285
85.143997 47.216
88.945 39.825001
104.872002 41.630001
150.886002 41.131001
164.067993 41.514
173.496002 580.35498
178.781006 36.576
323.404999 41.598
END IONS
BEGIN IONS
SCANS=1025
PEPMASS=567.23602
CHARGE=0
COLLISION_ENERGY=0.0
63.025002 28.277
67.595001 10.991
79.389999 11.743
85.127998 12.243
123.041 154.098007
149.511993 11.03
173.498993 208.658005
179.070007 46.751999
181.085007 14.865
201.052002 99.852997
229.912003 10.763
241.800995 10.948
289.140991 49.959
294.446991 10.741
301.104004 41.985001
319.11499 136.645996
321.131012 140.449005
END IONS
BEGIN IONS
SCANS=1026
PEPMASS=567.23602
CHARGE=1
COLLISION_ENERGY=0.0
63.025002 206.337997
65.061996 52.042999
66.688004 52.264
71.893997 57.146
103.537003 58.27
130.100998 49.106998
173.5 362.087006
192.453995 52.154999
375.737 62.450001
380.56601 48.139999
END IONS
BEGIN IONS
SCANS=1027
PEPMASS=567.23602
CHARGE=1
COLLISION_ENERGY=0.0
62.230999 31.544001
78.060997 35.277
82.985001 36.683998
148.731003 292.411987
173.496002 247.404007
209.501999 38.806999
226.074997 36.889999
245.214996 39.800999
276.891998 45.834999
292.436005 36.856998
296.252991 43.877998
319.602997 41.301998
321.131012 73.306999
END IONS
BEGIN IONS
SCANS=1028
PEPMASS=567.25702
CHARGE=1
COLLISION_ENERGY=0.0
62.179001 20.318001
63.028 912.075012
71.929001 45.323002
82.363998 19.823
97.023003 20.538
106.085999 232.274994
148.731995 877.297974
173.496994 3808.4021
181.085007 196.962997
203.067993 260.329987
217.046005 370.489014
219.061996 185.511002
220.070007 411.006012
285.109009 259.031006
287.125 159.266006
301.104004 2052.819092
303.119995 1098.891968
305.13501 3042.319092
321.131012 31.371
369.165985 23.072001
384.843994 3.606
397.125 28.416
398.131989 35.463001
407.647003 17.993
473.470001 3.907
481.182007 5.917
482.190002 452.378998
503.596985 2.314
END IONS
BEGIN IONS
SCANS=1029
PEPMASS=567.25702
CHARGE=1
COLLISION_ENERGY=0.0
62.623001 16.961
63.027 29.936001
95.518997 12.931
123.042 289.231995
148.731995 85.871002
173.498001 166.042999
179.070007 162.832001
201.052002 147.904999
203.067001 9.565
218.065002 12.554
219.061996 8.072
289.140015 61.296001
301.104004 57.557999
305.135986 6.231
319.11499 225.076004
321.130005 594.883972
348.86499 14.86
363.770996 18.492001
474.873993 4.99
481.182007 10.782
498.187012 10.798
END IONS
BEGIN IONS
SCANS=1030
PEPMASS=567.28101
CHARGE=1
COLLISION_ENERGY=0.0
83.049004 22.304001
91.054001 58.046001
93.07 139.134995
147.080002 27.121
149.059006 264.076996
161.132004 92.278
165.091003 105.445
189.126999 188.485992
217.121994 58.327
235.132004 656.229004
253.143005 154.744003
263.127014 55.250999
281.138 68.708
303.121002 3.818
305.13501 14.47
360.312012 2.568
397.125 3.428
400.325012 2.974
405.151001 1.329
433.18399 5.124
451.194 1.688
475.213013 1.465
478.442993 1.76
END IONS
BEGIN IONS
SCANS=1031
PEPMASS=567.36603
CHARGE=1
COLLISION_ENERGY=0.0
63.040001 126.386002
69.572998 16.34
85.064003 53.355999
148.731003 30.882999
151.074005 22.299999
153.089996 46.500999
173.496994 1501.276978
181.085007 791.732971
203.067001 41.306999
221.078003 40.037998
265.141998 65.061996
267.354004 34.66
289.140991 728.286011
317.209015 95.387001
321.131012 22.184999
352.156006 9.522
364.928986 14.682
365.403992 15.325
395.179993 8.568
414.010986 20.254999
438.764008 19.594999
END IONS
BEGIN IONS
SCANS=1032
PEPMASS=567.36603
CHARGE=1
COLLISION_ENERGY=0.0
66.139999 41.433998
91.372002 36.275002
102.213997 46.487
112.400002 41.129002
145.623001 43.789001
148.731995 53.021
156.537994 47.193001
173.498993 322.553009
217.121994 57.334
220.069 51.015999
221.076996 46.118999
223.843002 38.202
287.125 46.289001
307.30899 45.234001
423.806 46.368
END IONS
BEGIN IONS
SCANS=1033
PEPMASS=568.328
CHARGE=1
COLLISION_ENERGY=0.0
77.823997 5.575
79.054001 6.187
81.07 21.719
93.377998 5.662
95.084999 7.825
163.037994 89.939003
165.089996 197.207001
173.498993 31.597
181.048996 31.988001
189.018005 87.160004
207.028 32.514
257.115997 36.390999
285.112 13.867
303.122986 365.644989
308.631012 6.525
364.641998 5.335
371.18399 30.006001
373.21701 5.034
432.812988 5.601
END IONS
BEGIN IONS
SCANS=1034
PEPMASS=568.36401
CHARGE=1
COLLISION_ENERGY=0.0
64.515999 9.245
67.054001 6.643
81.061996 56.625999
95.084999 109.737999
123.068001 104.108002
124.074997 23.09
167.033005 63.923
173.496994 175.317001
189.054001 21.214001
193.048996 61.273998
205.048996 24.818001
263.126007 8.474
273.110992 21.725
278.247009 1137.541016
291.122009 121.718002
292.516998 6.024
328.299988 6.011
335.497009 3.291
400.863007 6.561
457.699005 4.477
472.81601 8.768
END IONS
BEGIN IONS
SCANS=1035
PEPMASS=568.54199
CHARGE=1
COLLISION_ENERGY=0.0
63.169998 73.563004
72.081001 40.169998
85.100998 97.920998
95.084999 8.561
112.112 10.014
113.096001 102.802002
170.154007 1143.444946
173.496994 292.743011
184.169006 77.852997
254.639999 7.423
299.794006 6.748
332.07901 6.393
334.789001 6.942
355.506989 8.389
382.367004 68.643997
403.963989 6.984
439.425995 9.96
494.747986 6.792
506.790985 9.782
526.95697 8.057
END IONS
BEGIN IONS
SCANS=1036
PEPMASS=569.27301
CHARGE=1
COLLISION_ENERGY=0.0
63.250999 412.123993
74.608002 9.881
81.07 11.883
99.080002 10.431
123.080002 16.473
135.080002 48.314999
173.496994 528.874023
181.085007 224.990005
203.067001 202.899002
204.074997 57.438
219.061996 52.585999
221.078003 116.906998
289.140015 552.125977
303.119995 97.077003
305.13501 77.136002
319.11499 685.257019
321.130005 374.239014
323.145996 480.487
397.126007 8.377
398.132996 23.091999
410.894989 10.67
411.140991 57.808998
418.123993 5.153
441.151001 51.669998
483.197998 21.551001
485.178986 7.297
487.635986 5.438
499.192993 19.080999
500.200989 450.415985
END IONS
BEGIN IONS
SCANS=1037
PEPMASS=569.34497
CHARGE=1
COLLISION_ENERGY=0.0
68.468002 21.657
71.045998 23.697001
73.758003 25.976
78.557999 22.482
137.585007 23.700001
145.755997 20.915001
173.496002 383.391998
182.113007 23.211
200.705002 19.143999
209.035995 21.962
280.428009 20.216
294.912994 20.594
313.105988 354.125
339.862 18.929001
END IONS
BEGIN IONS
SCANS=1038
PEPMASS=569.38098
CHARGE=1
COLLISION_ENERGY=0.0
86.875 38.941002
87.418999 38.602001
148.731995 127.643997
151.074997 75.788002
153.089996 100.192001
173.509995 53.027
181.085007 527.20697
351.029999 38.598999
END IONS
BEGIN IONS
SCANS=1039
PEPMASS=570.30701
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 5.204
69.07 116.322998
70.072998 7.121
89.058998 15.617
95.084999 26.871
121.064003 62.820999
123.080002 52.804001
173.496994 100.095001
179.070007 1034.529053
180.072998 143.572006
235.298996 2.33
247.132004 301.269012
248.136002 63.717999
276.231995 14.583
296.941986 2.401
307.785004 2.425
359.957001 2.801
371.22699 14.32
380.782013 3.894
453.363007 3.097
END IONS
BEGIN IONS
SCANS=1040
PEPMASS=570.45801
CHARGE=1
COLLISION_ENERGY=0.0
65.601997 5.341
75.144997 5.31
87.003998 12.44
89.057999 780.405029
91.143997 21.382999
133.085007 481.536987
148.729996 34.57
173.496002 362.13501
177.112 149.380005
179.070007 57.445999
221.136993 43.209
234.106003 8.594
275.606995 7.537
283.174011 22.540001
301.635986 8.518
319.069 5.591
327.200989 27.827999
339.963013 4.978
371.227997 877.773987
402.053986 5.882
422.01001 9.879
443.98999 9.85
444.669006 14.125
END IONS
BEGIN IONS
SCANS=1041
PEPMASS=571.28802
CHARGE=1
COLLISION_ENERGY=0.0
62.058998 19.195999
62.249001 18.806
63.449001 260.997009
64.773003 14.41
66.920998 14.378
85.102997 14.756
125.023003 103.938004
148.731995 527.416992
173.496002 859.432983
201.052002 190.570999
203.067001 821.848022
219.061996 755.424011
220.070007 283.778015
263.088013 80.719002
276.132996 154.115997
304.127991 48.492001
305.13501 178.451996
321.130005 161.050003
323.145996 395.890015
377.756989 13.371
413.153015 24.410999
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422.153015 21.959
443.165985 34.283001
485.213989 162.078995
487.192993 13.274
502.216003 169.235992
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503.226013 33.671001
END IONS
BEGIN IONS
SCANS=1042
PEPMASS=571.28802
CHARGE=1
COLLISION_ENERGY=0.0
70.283997 26.693001
71.848999 27.000999
86.973 27.487
95.084999 40.237
148.735001 192.085999
173.494995 172.737
179.069 45.678001
203.052002 61.546001
219.061996 56.699001
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287.126007 40.118999
353.332001 26.836
357.054993 26.294001
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493.929993 29.040001
517.221008 46.159
535.231995 67.061996
END IONS
BEGIN IONS
SCANS=1043
PEPMASS=574.242
CHARGE=1
COLLISION_ENERGY=0.0
63.804001 64.848
66.389 17.360001
74.122002 17.875
81.704002 17.336
98.136002 16.981001
148.731995 56.558998
173.496002 191.404999
206.630005 21.556999
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216.061996 25.436001
240.061996 30.905001
269.114014 20.82
284.125 62.335999
296.123993 21.341999
300.737 18.999001
313.104004 242.251007
401.049011 19.948999
419.60199 20.082001
504.161011 39.061001
505.170013 45.529999
506.178986 28.222
END IONS
BEGIN IONS
SCANS=1044
PEPMASS=574.33801
CHARGE=1
COLLISION_ENERGY=0.0
69.069 347.592987
85.065002 679.721985
91.054001 61.832001
95.084999 101.281998
121.064003 340.320007
123.080002 298.072998
173.498001 725.864014
179.070007 4793.141113
181.085007 1696.573975
195.065002 496.182007
233.153 213.901001
247.132004 899.393005
249.147995 9.231
263.127014 3690.042969
308.519989 0.834
312.21701 0.768
368.373993 0.559
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390.332001 1.531
411.920013 0.436
435.937012 0.383
438.612 0.409
461.960999 0.361
467.761993 0.89
471.072998 0.42
488.901001 0.311
END IONS
BEGIN IONS
SCANS=1045
PEPMASS=574.41101
CHARGE=0
COLLISION_ENERGY=0.0
69.07 11.69
109.064003 16.344999
121.064003 19.319
123.080002 16.724001
151.074997 33.528
173.494003 46.683998
179.070007 119.732002
181.085007 352.813995
195.065002 131.485992
224.091003 63.759998
247.132004 19.893
263.127014 35.492001
264.268005 14.348
266.10199 31.049
458.32901 6.402
470.321991 6.695
488.334991 5.708
506.346985 38.167
519.669983 3.559
END IONS
BEGIN IONS
SCANS=1046
PEPMASS=574.44702
CHARGE=1
COLLISION_ENERGY=0.0
81.07 33.216
99.925003 20.341
100.491997 19.645
100.692001 24.077999
151.074997 51.168999
165.089996 68.356003
173.494995 354.688995
177.091003 49.641998
189.089996 59.639999
216.453003 23.297001
361.459991 26.163
394.889008 22.92
415.348999 28.202999
421.737 28.132
425.303986 54.916
443.315002 135.595001
END IONS
BEGIN IONS
SCANS=1047
PEPMASS=576.29498
CHARGE=1
COLLISION_ENERGY=0.0
64.031998 43.303001
75.442001 21.268
148.731003 108.067001
173.498993 120.57
181.085007 141.186996
182.087997 98.910004
203.067001 52.068001
229.070007 56.441002
242.076996 27.087
260.088989 29.641001
297.132996 66.994003
328.151001 21.805
375.773987 20.207001
438.151001 60.737
439.160004 33.849998
492.197998 24.511
495.988007 21.35
506.21701 28.079
508.230011 23.924999
END IONS
BEGIN IONS
SCANS=1048
PEPMASS=576.33197
CHARGE=1
COLLISION_ENERGY=0.0
69.032997 22.573999
83.049004 34.370998
91.054001 56.116001
107.084999 35.451
119.084999 1180.230957
133.063995 145.485001
135.080002 43.800999
173.496002 217.468002
193.218002 5.956
235.147003 5.516
235.854004 6.018
237.162994 6.19
243.100006 3.869
263.127014 87.867996
307.117004 24.051001
319.083008 6.032
366.846008 6.097
397.200989 54.648998
401.192993 3.085
411.179993 9.012
462.261993 3.479
530.322998 39.525002
END IONS
BEGIN IONS
SCANS=1049
PEPMASS=577.24103
CHARGE=1
COLLISION_ENERGY=0.0
64.137001 41.271999
69.07 19.554001
93.07 8.776
109.065002 11.049
121.064003 46.634998
123.080002 32.724998
173.494995 87.704002
179.070007 377.304993
181.085007 165.095001
182.089005 71.065002
233.041 34.449001
293.919006 3.411
313.102997 41.269001
315.95401 3.698
329.098999 7.791
331.11499 1006.023987
374.016998 3.931
383.816986 9.283
519.460022 4.557
END IONS
BEGIN IONS
SCANS=1050
PEPMASS=577.27802
CHARGE=1
COLLISION_ENERGY=0.0
69.069 12.07
79.054001 13.909
91.054001 17.681
107.084999 17.118
121.064003 19.823999
135.080002 170.181
165.089996 463.890015
173.496994 373.230011
179.070007 293.518005
181.085007 69.772003
193.048996 24.995001
233.153 323.279999
242.807999 10.071
247.132004 8.639
273.740997 4.519
285.109009 22.124001
329.138 4.684
331.151001 61.506001
389.085999 6.695
397.210999 16.014999
468.444 17.735001
END IONS
BEGIN IONS
SCANS=1051
PEPMASS=578.34601
CHARGE=1
COLLISION_ENERGY=0.0
64.260002 11.397
80.458 10.689
81.143997 10.352
90.032997 11.055
90.617996 10.334
134.003998 12.529
148.695007 12.082
156.740005 10.527
165.091003 13.559
173.496994 158.039001
219.725998 11.567
298.213013 17.775999
303.119995 653.482971
368.76001 10.536
397.023987 11.04
399.513 10.549
414.425995 12.079
427.841003 12.407
END IONS
BEGIN IONS
SCANS=1052
PEPMASS=579.21997
CHARGE=1
COLLISION_ENERGY=0.0
69.888 31.402
75.276001 4.032
76.235001 35.166
80.407997 40.495998
85.962997 39.452999
87.651001 42.742001
148.731995 435.244995
173.498993 304.916992
216.039001 1.072
217.046997 2.398
222.563995 0.935
234.108002 52.950001
301.104004 1005.330017
END IONS
BEGIN IONS
SCANS=1053
PEPMASS=579.25702
CHARGE=0
COLLISION_ENERGY=0.0
63.23 13.624
64.361 268.528015
121.064003 75.841003
123.080002 28.436001
151.074997 113.355003
153.089996 33.681999
173.496994 1174.006958
181.085007 675.73999
188.044006 269.690002
216.039001 63.395
219.061996 222.395004
269.114014 27.243
289.140015 78.514
313.104004 642.340027
314.110992 42.803001
329.098999 461.959991
330.105988 30.487
331.11499 315.95401
449.191986 39.945
451.171997 38.990002
492.628998 5.732
493.182007 36.835999
510.184998 17.222
511.192993 95.468002
END IONS
BEGIN IONS
SCANS=1054
PEPMASS=579.33002
CHARGE=1
COLLISION_ENERGY=0.0
62.219002 8.533
64.939003 9.269
67.054001 15.782
81.069 20.663
122.449997 5.507
158.128998 9.561
173.498001 340.675995
178.684998 6.14
185.559998 5.901
201.339996 6.293
233.041 395.669006
259.743011 6.268
301.105011 2025.432007
302.218994 6.172
319.11499 16.431
335.871002 2.875
342.148987 32.262001
430.522003 7.182
456.938995 6.853
494.174988 3.418
501.980988 3.303
END IONS
BEGIN IONS
SCANS=1055
PEPMASS=581.23798
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 104.175003
81.065002 506.191986
93.07 96.669998
95.084999 560.060974
105.07 72.842003
123.057999 745.922974
167.033005 968.744995
173.496994 725.392029
193.048996 373.294006
195.028 355.688995
205.048996 463.287994
245.132004 113.674004
273.110992 304.394989
281.108002 17.632999
285.109985 42.639999
291.122009 1049.828979
293.063995 33.159
353.174011 28.801001
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367.190002 137.919998
371.184998 92.778
377.174988 72.471001
395.18399 331.621002
413.196014 275.540009
441.153992 29.427
477.19101 2.229
495.197998 3.563
517.226013 1.523
525.038025 5.184
END IONS
BEGIN IONS
SCANS=1056
PEPMASS=581.27502
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 17.125
81.069 100.084999
93.069 17.377001
95.084999 93.575996
99.080002 51.106998
151.074997 27.702999
165.089996 21.749001
173.494003 56.387001
181.085007 43.529999
189.016998 15.785
219.136993 16.018
270.088013 15.622
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355.117004 75.072998
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397.127991 13.484
451.210999 13.88
477.190002 47.509998
495.200989 53.993999
513.210022 12.339
545.254028 8.372
END IONS
BEGIN IONS
SCANS=1057
PEPMASS=581.34497
CHARGE=1
COLLISION_ENERGY=0.0
67.931 27.693001
69.069 13.549
72.893997 22.297001
93.07 29.219999
109.401001 11.414
121.064003 11.45
173.496994 936.416016
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247.132996 11.571
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315.191986 21.826
317.208008 31.621
319.223999 38.186001
335.218994 715.088989
388.811005 7.492
401.880005 11.429
410.574005 12.88
END IONS
BEGIN IONS
SCANS=1058
PEPMASS=582.30701
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 8.733
81.069 14.029
95.084999 19.594999
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127.764999 8.482
156.104996 9.762
173.498993 62.821999
189.016998 10.293
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446.100006 9.604
451.174988 149.186996
469.184998 109.264
505.653992 9.672
519.237 187.662003
537.247986 44.466
END IONS
BEGIN IONS
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PEPMASS=582.34302
CHARGE=1
COLLISION_ENERGY=0.0
62.702999 105.490997
81.069 32.573002
91.054001 92.834999
95.084999 76.055
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167.033005 149.306
173.498001 371.382996
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195.028 75.446999
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372.289001 108.273003
394.67099 9.236
404.583008 8.583
494.325989 13.903
522.320007 10.206
524.81897 18.082001
END IONS
BEGIN IONS
SCANS=1060
PEPMASS=582.55798
CHARGE=1
COLLISION_ENERGY=0.0
64.727997 103.848
70.821999 4.948
72.081001 63.062
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84.080002 27.025999
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382.367004 131.587006
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439.425995 31.106001
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473.591003 5.535
548.020996 6.004
END IONS
BEGIN IONS
SCANS=1061
PEPMASS=583.27502
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 22.833
79.054001 19.131001
87.080002 137.421005
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93.07 279.884003
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191.106003 64.795998
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417.153992 2.865
449.179993 5.69
461.463013 14.673
467.190002 3.817
487.230988 3.37
505.242004 4.977
END IONS
BEGIN IONS
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PEPMASS=583.32703
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 24.025
81.069 72.165001
95.084999 88.456001
123.066002 91.281998
167.033005 89.526001
173.496002 59.594002
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315.15799 14.217
333.169006 8.629
397.197998 5.829
415.285004 7.014
432.859009 5.739
504.563995 5.387
END IONS
BEGIN IONS
SCANS=1063
PEPMASS=583.36102
CHARGE=1
COLLISION_ENERGY=0.0
64.817001 36.938999
70.991997 12.424
109.064003 76.355003
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179.069 168.307007
181.085007 1086.213989
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319.225006 13.834
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377.156006 9.787
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425.562988 14.027
440.075012 6.256
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514.289978 7.933
END IONS
BEGIN IONS
SCANS=1064
PEPMASS=583.41101
CHARGE=1
COLLISION_ENERGY=0.0
69.563004 4.104
70.065002 567.512024
82.072998 1.254
96.080002 1.711
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112.074997 1.212
170.662003 0.515
173.496994 35.651001
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278.247009 1211.514038
306.169006 72.740997
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371.644012 1.043
418.104004 1.071
418.822998 0.802
END IONS
BEGIN IONS
SCANS=1065
PEPMASS=584.323
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 27.091
79.054001 4.61
81.060997 71.995003
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123.080002 36.397999
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173.496002 208.317001
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339.085999 30.971001
355.117004 55.098999
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417.170013 3.09
435.178986 77.734001
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489.22699 3.016
END IONS
BEGIN IONS
SCANS=1066
PEPMASS=584.35901
CHARGE=1
COLLISION_ENERGY=0.0
64.928001 31.385
81.013 88.274002
95.084999 131.416
123.080002 49.702999
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226.386002 37.91
238.106995 41.384998
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343.154999 32.007
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473.464996 32.105
END IONS
BEGIN IONS
SCANS=1067
PEPMASS=584.474
CHARGE=1
COLLISION_ENERGY=0.0
68.288002 12.004
68.825996 12.379
73.332001 14.48
87.043999 22.306999
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133.085007 150.764999
148.729996 91.890999
173.5 63.514999
177.112 48.116001
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296.830994 13.325
371.22699 292.885986
END IONS
BEGIN IONS
SCANS=1068
PEPMASS=585.26801
CHARGE=1
COLLISION_ENERGY=0.0
63.383999 23.773001
65.028999 708.674011
70.065002 185.113007
71.067001 44.787998
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148.731003 271.903015
173.498001 1712.473999
179.069 160.781998
181.085007 227.923004
203.067001 110.811996
219.061005 17.989
220.070007 71.660004
280.260986 558.481995
303.119995 428.93399
305.13501 1994.912964
319.11499 1002.963989
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500.200012 123.764999
501.260986 11.073
END IONS
BEGIN IONS
SCANS=1069
PEPMASS=585.37701
CHARGE=1
COLLISION_ENERGY=0.0
65.041 125.290001
109.064003 86.150002
121.064003 97.333
135.080002 96.688004
151.074997 148.535995
173.496994 636.455994
181.085007 983.737976
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377.602997 9.704
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419.213989 5.102
499.302002 51.48
516.304993 15.478
END IONS
BEGIN IONS
SCANS=1070
PEPMASS=586.41101
CHARGE=1
COLLISION_ENERGY=0.0
69.07 53.958
73.977997 3.961
74.377998 4.052
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149.059006 7.003
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173.496002 73.831001
177.089996 5.497
179.070007 603.642029
247.132004 206.147003
257.53299 3.96
END IONS
BEGIN IONS
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PEPMASS=587.28302
CHARGE=1
COLLISION_ENERGY=0.0
72.209 7.942
76.283997 14.629
76.806999 7.006
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135.080002 7.488
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177.009995 8.13
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305.13501 3586.541016
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401.144012 1.61
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485.201996 5.606
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
65.252998 50.980999
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92.305 14.184
129.485001 14.33
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502.21701 39.140999
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
65.257004 108.050003
69.07 9.232
121.064003 10.22
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195.009003 15.706
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483.144989 43.549999
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END IONS
BEGIN IONS
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PEPMASS=587.47101
CHARGE=1
COLLISION_ENERGY=0.0
71.084999 577.557007
73.028 464.002014
77.004997 252.764999
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105.0 3158.231934
148.731995 104.573997
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404.609985 5.327
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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181.085007 552.851013
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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95.084999 158.300003
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END IONS
BEGIN IONS
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PEPMASS=590.33301
CHARGE=1
COLLISION_ENERGY=0.0
69.069 38.731998
73.065002 7.12
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195.065002 9.974
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
67.054001 38.021999
79.054001 24.940001
81.069 103.671997
95.084999 162.427994
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173.498001 238.119995
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273.112 45.710999
276.312988 7.976
291.122009 573.314026
347.88501 9.645
354.533997 8.074
373.713989 6.431
376.210999 11.095
400.931 11.002
END IONS
BEGIN IONS
SCANS=1079
PEPMASS=590.44202
CHARGE=0
COLLISION_ENERGY=0.0
67.054001 16.663
72.546997 8.726
81.07 53.917999
85.064003 32.125
95.084999 68.973
123.058998 71.259003
167.033005 97.529999
173.496002 167.434006
181.085007 32.771999
193.048996 37.278
195.028 39.266998
249.147003 12.996
265.143005 64.970001
273.110992 18.035
291.122986 207.727997
296.554993 9.256
355.445007 8.553
416.820007 10.536
485.481995 8.469
509.362 13.361
END IONS
BEGIN IONS
SCANS=1080
PEPMASS=592.349
CHARGE=1
COLLISION_ENERGY=0.0
69.069 8.21
85.064003 10.953
91.054001 5.442
95.084999 9.44
121.064003 14.697
123.080002 21.492001
151.074997 14.839
179.070007 319.929993
181.085007 11.004
233.153 12.695
247.132004 15.737
263.127014 5.2
267.252014 1.646
281.138 529.559021
301.156006 1.762
325.449005 1.589
334.098999 2.059
370.313995 1.554
END IONS
BEGIN IONS
SCANS=1081
PEPMASS=592.42102
CHARGE=1
COLLISION_ENERGY=0.0
63.516998 27.259001
63.758999 24.459
66.644997 28.205
67.143997 24.372999
69.523003 27.118
80.598999 27.02
133.513 30.643999
167.033997 31.834
173.496994 528.627991
195.028 45.992001
233.360001 32.229
291.122009 172.238007
END IONS
BEGIN IONS
SCANS=1082
PEPMASS=593.26001
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 6.963
85.065002 19.525999
91.054001 6.919
109.065002 8.354
121.065002 9.957
123.080002 10.428
149.059006 12.199
151.074997 26.201
177.054001 19.166
195.065002 116.195999
207.065002 58.234001
217.121994 45.619999
219.065002 120.707001
261.112 266.598999
279.122009 272.929993
END IONS
BEGIN IONS
SCANS=1083
PEPMASS=593.34601
CHARGE=1
COLLISION_ENERGY=0.0
65.926003 198.688995
71.168999 8.815
76.149002 9.883
81.514999 5.704
106.811996 9.28
122.913002 10.088
148.335999 13.229
173.496002 250.973999
181.085007 18.209999
187.110001 9.625
191.031006 33.012001
209.363998 9.559
240.602005 8.941
274.903015 6.074
313.104004 1301.504028
349.002014 8.629
351.291992 8.645
354.131012 24.611
377.237 13.232
392.029999 7.241
396.761993 7.061
END IONS
BEGIN IONS
SCANS=1084
PEPMASS=594.30402
CHARGE=1
COLLISION_ENERGY=0.0
66.914001 12.233
70.362 8.507
82.101997 7.194
94.142998 8.294
103.733002 8.18
114.744003 7.34
168.511002 8.562
173.496994 196.804001
196.550995 9.518
201.369003 7.524
229.070007 9.759
259.080994 69.526001
260.088989 126.087997
289.140015 73.871002
307.768005 8.58
324.451996 7.898
328.151001 1358.376953
333.069 12.889
END IONS
BEGIN IONS
SCANS=1085
PEPMASS=595.25201
CHARGE=1
COLLISION_ENERGY=0.0
66.138 76.177002
69.248001 7.979
121.064003 77.787003
123.080002 52.506001
151.074997 136.820999
153.089996 87.071999
173.498993 62.283001
179.067993 68.152
181.085007 612.401978
219.061996 17.353001
233.041 17.957001
275.052002 12.45
280.261993 8.127
303.119995 20.788
305.13501 11.64
329.098999 41.551998
347.109009 300.455994
398.096985 13.997
411.105011 30.957001
413.119995 93.570999
415.171997 15.963
439.126007 52.806999
467.128998 11.262
479.098999 3.584
493.933014 8.886
509.162994 44.887001
END IONS
BEGIN IONS
SCANS=1086
PEPMASS=595.36102
CHARGE=1
COLLISION_ENERGY=0.0
66.150002 91.692001
68.392998 14.946
72.545998 14.546
97.271004 15.817
116.772003 15.153
118.432999 14.593
150.360001 14.295
173.496994 1037.745972
180.089005 13.152
193.910995 14.287
208.598999 14.398
209.167007 16.264
264.951996 12.842
270.076996 12.304
279.372009 15.654
286.39801 17.959999
313.104004 543.51001
388.929993 14.47
433.976013 20.195
458.695007 19.903999
END IONS
BEGIN IONS
SCANS=1087
PEPMASS=596.276
CHARGE=1
COLLISION_ENERGY=0.0
76.740997 6.253
77.615997 6.562
91.054001 65.374001
105.069 15.719
144.080002 30.440001
148.733002 18.183001
173.5 33.613998
192.065002 13.449
199.776001 7.119
227.134995 5.734
265.286011 6.1
281.105011 7.763
296.127014 214.151993
333.123993 8.197
334.131012 17.073
335.138 26.464001
364.190002 311.132996
392.184998 78.997002
403.200989 73.128998
431.196014 29.233
435.97699 6.058
455.653015 6.58
END IONS
BEGIN IONS
SCANS=1088
PEPMASS=597.341
CHARGE=1
COLLISION_ENERGY=0.0
70.442001 12.65
100.855003 14.978
148.733994 129.388
157.876999 14.026
173.496994 101.630997
217.046005 44.462002
233.041 34.908001
238.367004 17.084
247.130005 20.410999
285.109009 210.837006
301.104004 122.246002
303.119995 30.855
317.209015 65.709999
319.223999 27.833
335.218994 131.328995
351.213989 21.652
END IONS
BEGIN IONS
SCANS=1089
PEPMASS=598.26501
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 18.482
81.07 54.351002
93.07 28.66
95.084999 52.033001
107.084999 25.358999
123.043999 35.962002
167.033005 100.835999
173.498993 36.187
189.054001 18.924999
193.048996 28.146999
195.028 19.412001
205.048996 23.754999
265.121002 11.86
273.112 52.877998
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291.122986 28.534
349.178986 27.540001
357.132996 21.129999
367.190002 77.103996
377.174011 22.834
385.200989 23.294001
395.184998 96.292999
413.196014 119.070999
431.205994 8.038
452.614014 4.855
531.09198 4.378
535.232971 10.13
545.21698 4.464
553.242981 10.183
563.226013 22.753
END IONS
BEGIN IONS
SCANS=1090
PEPMASS=599.32202
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 62.811001
79.054001 66.753998
81.07 123.296997
95.084999 205.190002
123.065002 92.160004
148.731995 55.459999
167.033005 156.647995
173.498993 67.616997
193.048996 125.992996
205.048996 55.935001
251.162994 40.553001
273.122009 65.127998
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309.205994 346.308014
331.153015 33.695999
367.263 2.449
387.287994 2.997
395.256989 6.642
413.266998 49.584999
427.174011 1.455
431.278992 63.560001
445.183014 1.995
474.915985 1.188
489.138 1.373
553.789001 14.564
END IONS
BEGIN IONS
SCANS=1091
PEPMASS=600.21198
CHARGE=2
COLLISION_ENERGY=0.0
93.069 7.751
95.084999 115.905998
105.069 6.119
123.075996 99.642998
167.033005 18.597
193.048996 40.348999
195.028 15.335
205.048996 13.167
223.026993 5.557
267.067993 17.881001
285.07901 77.213997
291.122009 109.225998
303.089996 89.190002
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365.089996 44.375999
383.101013 4.335
453.121002 11.828
455.153015 605.724976
455.654999 109.323997
471.131989 8.078
497.110992 65.461998
515.120972 4.472
531.203979 10.831
549.215027 2.629
575.19397 11.356
619.182983 133.164001
620.187012 16.708
637.19397 13.436
638.197998 0.598
676.27002 0.874
878.244019 1.057
END IONS
BEGIN IONS
SCANS=1092
PEPMASS=600.46899
CHARGE=1
COLLISION_ENERGY=0.0
65.517998 16.142
67.32 14.794
69.939003 14.049
79.417999 14.053
89.058998 375.346985
89.271004 14.64
133.085007 230.809998
148.731995 102.393997
173.494003 61.636002
177.112 73.299004
205.576996 17.597
207.345993 16.704
221.138 34.055
252.192001 14.481
END IONS
BEGIN IONS
SCANS=1093
PEPMASS=602.37
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 13.923
69.07 9.398
70.065002 30.655001
88.074997 84.139
95.084999 16.400999
106.085999 516.343994
165.089996 5.401
173.496994 120.505997
179.070007 111.960999
193.048996 37.140999
238.569 5.097
247.132004 33.473999
279.233002 7.198
321.791992 4.265
364.911011 4.097
END IONS
BEGIN IONS
SCANS=1094
PEPMASS=602.40601
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 49.783001
81.07 73.299004
95.084999 71.525002
106.085999 16.337999
109.100998 22.75
123.115997 15.112
173.494003 14.803
193.048996 260.67099
209.153 11.223
211.059006 236.998993
243.210007 6.983
261.221008 8.438
279.200989 176.307007
323.085999 8.725
324.088989 7.857
332.811005 3.573
383.03299 3.071
393.998993 2.928
END IONS
BEGIN IONS
SCANS=1095
PEPMASS=603.21997
CHARGE=1
COLLISION_ENERGY=0.0
67.029999 9.47
78.276001 9.247
81.069 1.019
95.084999 15.75
123.080002 7.189
148.729996 0.907
167.033005 0.687
173.496994 15.496
191.031006 4.441
193.048996 2.773
205.048996 0.428
313.104004 1882.300049
323.145996 18.561001
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393.153992 0.544
411.165009 4.189
437.144989 0.852
455.153015 0.541
457.151001 0.619
457.652008 5.708
458.153015 4.246
515.22699 2.665
533.23999 0.499
END IONS
BEGIN IONS
SCANS=1096
PEPMASS=603.255
CHARGE=1
COLLISION_ENERGY=0.0
63.398998 19.468
67.028 43.292
72.080002 21.596001
79.332001 18.613001
88.759003 33.702999
148.729996 267.65799
173.496994 430.378998
179.069 145.964005
181.085007 78.943001
217.046005 107.742996
219.061996 106.242996
268.135986 26.052999
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287.123993 117.282997
289.140015 521.695984
353.919006 20.237
355.115997 265.721985
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397.125 19.639999
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430.52301 17.976
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484.605988 21.476999
517.184021 26.545
519.164978 15.649
532.049988 21.391001
534.187988 19.625999
535.192017 14.449
END IONS
BEGIN IONS
SCANS=1097
PEPMASS=609.31897
CHARGE=0
COLLISION_ENERGY=0.0
65.163002 18.396
67.709999 38.556
85.288002 18.127001
98.373001 17.733999
128.903 17.955
135.026993 19.323
169.764999 17.386999
173.498001 481.347992
215.432999 16.716
242.218002 17.250999
260.480988 17.122
271.522003 18.506001
341.210999 301.57901
END IONS
BEGIN IONS
SCANS=1098
PEPMASS=609.453
CHARGE=1
COLLISION_ENERGY=0.0
65.871002 54.98
67.716003 504.631989
75.977997 15.0
97.792 56.562
121.439003 20.643999
138.654007 22.280001
150.011993 20.013
173.498001 1697.697998
196.132004 19.98
202.136002 31.452999
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238.173004 20.634001
289.140015 581.911011
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299.106995 6.792
303.122986 20.125999
341.210999 2389.788086
343.223999 69.446999
386.660004 7.481
402.15799 6.83
418.252014 9.368
498.200989 8.394
END IONS
BEGIN IONS
SCANS=1099
PEPMASS=611.21002
CHARGE=1
COLLISION_ENERGY=0.0
66.199997 0.765
71.231003 0.752
79.275002 4.393
86.335999 0.757
121.859001 0.8
134.994995 0.758
156.578995 0.828
164.356995 0.805
173.496994 7.469
209.065002 1.985
221.371994 0.836
266.639008 0.869
317.098999 962.638
335.096985 7.393
353.108002 5.621
441.592987 0.981
494.265015 0.744
505.893005 0.817
544.512024 0.79
END IONS
BEGIN IONS
SCANS=1100
PEPMASS=611.33301
CHARGE=1
COLLISION_ENERGY=0.0
69.07 2.733
91.054001 2.725
121.064003 7.366
151.074997 12.844
173.501999 15.523
179.070007 17.849001
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220.095993 232.662003
237.098999 20.683001
238.106995 174.733002
288.15799 5.335
305.13501 1.847
306.169006 481.151001
370.041992 1.589
END IONS
BEGIN IONS
SCANS=1101
PEPMASS=611.42902
CHARGE=1
COLLISION_ENERGY=0.0
79.654999 2.496
80.941002 2.313
100.136002 2.971
113.496002 2.631
116.614998 2.506
144.332993 2.572
173.496994 43.407001
207.944 2.649
236.623993 2.72
252.014008 2.662
297.227997 2.709
315.742004 3.005
317.208008 911.914978
341.360992 2.755
382.261993 2.732
394.174011 2.444
483.177002 2.39
514.768005 2.722
END IONS
BEGIN IONS
SCANS=1102
PEPMASS=614.48499
CHARGE=1
COLLISION_ENERGY=0.0
70.390999 9.159
87.043999 48.846001
89.058998 647.715027
112.009003 9.667
133.085007 447.075989
173.496994 458.510986
177.112 156.714996
188.466003 8.201
201.362 7.089
218.973999 7.318
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283.174011 14.367
295.299011 7.996
303.335999 9.849
327.200012 27.577
328.47699 10.004
352.118011 11.135
371.227997 37.375999
END IONS
BEGIN IONS
SCANS=1103
PEPMASS=615.211
CHARGE=1
COLLISION_ENERGY=0.0
69.07 30.098
121.064003 51.875
123.080002 28.917999
151.074997 60.429001
173.496002 57.883999
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197.009995 71.862
247.132004 39.167
253.0 40.699001
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369.084991 32.862
402.994995 5.799
409.449005 4.775
END IONS
BEGIN IONS
SCANS=1104
PEPMASS=615.22699
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 27.197001
81.065002 123.574997
95.084999 176.373001
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123.061996 310.371002
167.033005 182.863007
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325.109009 22.632
365.118011 2.413
396.718994 2.183
418.808014 1.475
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440.285004 3.095
END IONS
BEGIN IONS
SCANS=1105
PEPMASS=615.242
CHARGE=1
COLLISION_ENERGY=0.0
65.642998 40.498001
67.385002 29.174999
79.778999 402.002014
81.75 29.605
99.003998 28.242001
157.427994 30.900999
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162.145004 30.313
173.496994 1177.737061
219.194 23.5
236.634003 25.743999
265.38501 48.099998
END IONS
BEGIN IONS
SCANS=1106
PEPMASS=615.46002
CHARGE=1
COLLISION_ENERGY=0.0
64.334999 37.082001
79.351997 28.535999
84.898003 27.472
85.07 28.049999
105.933998 30.542999
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173.498001 602.421021
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441.970001 26.753
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454.825012 29.683001
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531.859009 6.165
END IONS
BEGIN IONS
SCANS=1107
PEPMASS=615.46002
CHARGE=1
COLLISION_ENERGY=0.0
89.767998 59.523998
101.814003 57.5
110.033997 54.458
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112.982002 54.974998
148.727005 71.186996
173.496994 370.934998
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402.065002 61.103001
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END IONS
BEGIN IONS
SCANS=1108
PEPMASS=615.46002
CHARGE=1
COLLISION_ENERGY=0.0
64.510002 42.616001
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69.112999 44.478001
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173.496002 210.895996
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249.054993 36.643002
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501.324005 43.827
END IONS
BEGIN IONS
SCANS=1109
PEPMASS=616.349
CHARGE=1
COLLISION_ENERGY=0.0
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88.074997 92.705002
106.085999 627.560974
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173.496994 44.723
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310.584015 6.618
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327.355011 6.154
464.803009 6.46
END IONS
BEGIN IONS
SCANS=1110
PEPMASS=616.42102
CHARGE=1
COLLISION_ENERGY=0.0
65.556999 15.602
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494.079987 16.197001
END IONS
BEGIN IONS
SCANS=1111
PEPMASS=617.26001
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 4.936
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81.07 158.319
95.084999 25.256001
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308.109009 9.998
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396.415009 1.969
END IONS
BEGIN IONS
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PEPMASS=617.26398
CHARGE=1
COLLISION_ENERGY=0.0
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84.959 184.013
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438.830994 4.818
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END IONS
BEGIN IONS
SCANS=1113
PEPMASS=618.36401
CHARGE=1
COLLISION_ENERGY=0.0
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69.07 95.251999
70.065002 269.358002
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415.020996 0.552
419.010986 0.547
437.234985 1.565
446.190002 0.33
469.372009 0.177
538.890015 0.154
END IONS
BEGIN IONS
SCANS=1114
PEPMASS=618.43701
CHARGE=1
COLLISION_ENERGY=0.0
67.679001 31.747999
82.449997 32.257999
89.094002 28.445999
129.190994 34.505001
173.496994 599.616028
193.048996 49.367001
195.028 48.297001
264.141998 31.620001
291.122009 115.348
347.678986 28.794001
END IONS
BEGIN IONS
SCANS=1115
PEPMASS=619.27301
CHARGE=1
COLLISION_ENERGY=0.0
80.280998 3.418
123.041 7.52
157.016998 7.825
173.494995 19.194
175.026993 11.472
181.085007 5.206
203.067001 22.162001
237.042999 13.376
239.076004 4.368
255.052994 11.659
309.100006 15.149
319.084991 37.207001
321.130005 555.226013
337.095001 149.302994
339.127991 20.610001
355.105988 88.976997
415.083008 3.627
421.17099 1.827
433.093994 4.091
483.186005 3.345
499.136993 1.56
501.196991 4.776
583.224976 7.001
END IONS
BEGIN IONS
SCANS=1116
PEPMASS=620.29602
CHARGE=2
COLLISION_ENERGY=0.0
121.064003 3.903
123.080002 2.71
135.080002 6.279
151.074997 10.443
153.089996 7.843
159.031998 8.105
181.085007 124.579002
218.069 16.879
251.093002 26.774
255.052994 31.111
260.097992 86.880997
283.153015 85.722
320.138 329.001007
320.639008 35.202
339.110992 91.478996
357.122009 21.739
416.093994 1.099
460.115997 1.078
470.214996 74.413002
470.71701 9.958
639.267029 6.597
754.333984 1.116
986.552979 1.311
END IONS
BEGIN IONS
SCANS=1117
PEPMASS=620.38
CHARGE=1
COLLISION_ENERGY=0.0
70.065002 123.999001
78.093002 2.504
88.074997 318.950012
89.921997 2.397
106.085999 2190.375
151.074997 3.416
153.089996 4.555
173.496994 111.519997
179.070007 11.376
181.085007 200.570007
244.080002 1.247
246.102005 2.507
268.210999 1.313
281.139008 1.645
301.143005 8.183
313.843994 2.906
527.916992 1.882
535.513977 1.57
END IONS
BEGIN IONS
SCANS=1118
PEPMASS=621.26801
CHARGE=1
COLLISION_ENERGY=0.0
69.028999 136.244003
71.303001 12.136
109.064003 77.821999
121.064003 82.280998
135.080002 84.105003
151.074997 154.322998
173.498001 830.64801
181.085007 619.354004
205.082993 138.421997
219.061996 55.101002
246.608994 10.306
259.019012 10.331
275.052002 12.598
296.127014 13.601
307.113007 10.35
317.062012 52.709
329.13501 89.769997
355.11499 70.096001
373.125 883.341003
397.897003 10.957
411.102997 83.452003
439.147003 195.279007
470.36499 7.926
473.347992 12.658
493.144989 14.017
507.161987 13.456
535.192017 81.466003
545.804016 8.055
END IONS
BEGIN IONS
SCANS=1119
PEPMASS=622.263
CHARGE=1
COLLISION_ENERGY=0.0
74.257004 22.372999
78.397003 26.118
83.036003 22.784
83.999001 23.374001
86.322998 25.511999
106.085999 29.159
148.729996 225.287003
173.498001 145.272995
253.490997 25.973
258.072998 104.984001
276.084015 52.412998
301.104004 167.977005
326.135986 128.774002
END IONS
BEGIN IONS
SCANS=1120
PEPMASS=622.33801
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 25.981001
69.148003 142.720001
81.07 79.138
95.084999 71.637001
109.100998 51.884998
127.038002 30.782
173.496994 502.976013
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194.188995 13.09
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267.065002 14.335
276.230988 81.565002
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418.765991 12.089
425.290009 32.737999
462.371002 11.316
481.244995 45.486
482.252991 213.487
508.230988 194.287003
524.263 213.565002
562.312988 15.015
581.231995 10.778
586.315979 58.616001
END IONS
BEGIN IONS
SCANS=1121
PEPMASS=623.28302
CHARGE=1
COLLISION_ENERGY=0.0
69.252998 39.987
109.064003 32.008999
123.080002 25.775999
135.080002 34.647999
151.074997 30.242001
173.498001 223.488998
181.085007 149.664001
207.098007 30.207001
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267.687988 13.039
275.052002 22.99
331.151001 18.712
357.130005 16.152
365.513 9.591
375.140991 145.447998
376.406006 11.963
411.104004 31.031
439.13501 64.306999
467.130005 23.681999
509.177002 12.559
537.208008 17.351
555.218018 33.292999
END IONS
BEGIN IONS
SCANS=1122
PEPMASS=623.30402
CHARGE=1
COLLISION_ENERGY=0.0
80.785004 278.342987
108.153999 30.128
125.056999 29.049999
130.809998 30.691999
173.496002 473.042999
203.067001 98.536003
224.100998 25.997
243.834 34.210999
END IONS
BEGIN IONS
SCANS=1123
PEPMASS=623.30499
CHARGE=1
COLLISION_ENERGY=0.0
70.669998 11.403
74.123001 9.29
80.786003 3.906
93.535004 7.837
94.530998 8.651
110.197998 9.377
149.582001 0.422
173.496994 177.664993
203.067001 1.62
219.695999 0.194
235.542007 9.107
235.718994 7.675
323.145996 1736.81897
334.872009 14.65
END IONS
BEGIN IONS
SCANS=1124
PEPMASS=626.242
CHARGE=1
COLLISION_ENERGY=0.0
64.495003 5.212
68.282997 4.35
77.154999 5.2
148.729004 24.642
151.074997 9.526
163.061996 13.531
173.494003 22.289
191.057007 16.009001
206.080994 406.179993
234.074997 6.38
274.144012 283.458008
302.138 118.769997
336.126007 69.333
358.240997 4.651
373.238007 4.833
457.29599 5.638
END IONS
BEGIN IONS
SCANS=1125
PEPMASS=630.328
CHARGE=1
COLLISION_ENERGY=0.0
70.065002 50.106998
88.074997 120.376999
106.085999 716.43103
135.132004 3.511
173.496994 68.706001
179.070007 13.027
214.119003 3.516
223.427002 3.32
247.132004 4.218
263.071991 3.14
311.962006 3.78
374.759003 3.251
432.222992 3.35
534.424011 3.267
END IONS
BEGIN IONS
SCANS=1126
PEPMASS=631.17902
CHARGE=1
COLLISION_ENERGY=0.0
71.033997 2.771
81.771004 6.785
85.132004 2.691
90.434998 2.439
101.670998 2.368
151.748001 2.751
173.496002 35.994999
179.035004 2.791
226.699997 2.882
317.587006 2.633
327.084015 929.435974
511.475006 3.403
519.926025 3.056
END IONS
BEGIN IONS
SCANS=1127
PEPMASS=631.20502
CHARGE=1
COLLISION_ENERGY=0.0
73.545998 8.737
76.149002 8.773
81.069 9.955
85.064003 41.626999
121.064003 22.254
173.498001 169.738998
179.070007 101.628998
181.085007 211.393005
197.009995 24.077999
253.0 27.855
255.016006 50.422001
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283.010986 81.553001
301.020996 27.240999
367.067993 14.238
369.084015 52.738998
385.07901 17.097
396.42099 10.626
END IONS
BEGIN IONS
SCANS=1128
PEPMASS=632.25299
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 37.537998
81.064003 158.509003
95.084999 238.785995
115.056999 98.682999
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167.033005 280.967987
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280.263 5.556
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422.117004 1.279
447.183014 25.337
470.059998 1.582
520.275024 2.105
536.239014 2.02
597.20697 2.344
END IONS
BEGIN IONS
SCANS=1129
PEPMASS=633.315
CHARGE=1
COLLISION_ENERGY=0.0
65.001999 1.09
72.198997 0.796
82.038002 9.425
85.028 0.447
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112.379997 0.829
151.399994 0.445
171.690002 0.992
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229.070007 14.467
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313.127991 1.76
323.957001 0.931
328.151001 1698.261963
346.161987 6.309
369.178009 5.908
END IONS
BEGIN IONS
SCANS=1130
PEPMASS=634.15002
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 11.459
70.460999 22.597
81.069 41.257
95.084999 49.015999
123.080002 27.556
173.496002 90.353996
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248.983994 18.931
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423.015015 23.915001
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518.065002 10.196
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536.075012 66.935997
564.625977 6.795
END IONS
BEGIN IONS
SCANS=1131
PEPMASS=634.35901
CHARGE=1
COLLISION_ENERGY=0.0
69.07 62.799999
70.065002 566.447998
85.064003 88.933998
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106.085999 8718.739258
148.731003 66.896004
173.498001 648.41803
179.070007 1112.38501
181.085007 157.128998
233.160004 38.98
247.132004 368.058014
263.127014 678.760986
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393.026001 0.545
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472.425995 0.282
488.096985 0.767
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548.453979 0.267
END IONS
BEGIN IONS
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PEPMASS=634.38599
CHARGE=1
COLLISION_ENERGY=0.0
70.065002 15.563
70.486 17.648001
79.072998 9.448
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173.496002 46.632999
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232.095993 22.4
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248.126999 61.226002
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316.190002 19.524
395.367004 7.535
397.799011 6.504
427.183014 8.849
495.369995 7.309
496.242004 9.136
END IONS
BEGIN IONS
SCANS=1133
PEPMASS=635.15698
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 38.757999
70.572998 36.650002
79.054001 18.301001
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439.006012 50.618999
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485.125 19.936001
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513.083008 14.801
537.078979 33.805
573.208984 9.08
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600.322021 12.378
END IONS
BEGIN IONS
SCANS=1134
PEPMASS=635.211
CHARGE=1
COLLISION_ENERGY=0.0
65.614998 2.354
67.429001 29.292999
73.858002 29.650999
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82.275002 313.299011
93.857002 31.427999
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146.061005 25.620001
156.485001 29.669001
173.018997 26.114
173.498993 440.252014
219.582001 2.232
329.098999 862.961975
330.10199 82.705002
331.112 56.773998
END IONS
BEGIN IONS
SCANS=1135
PEPMASS=635.23798
CHARGE=1
COLLISION_ENERGY=0.0
68.580002 3.844
70.582001 3.975
151.074997 4.721
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335.057007 43.714001
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353.067993 66.072998
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415.082001 1.679
437.14801 3.801
497.123993 7.024
514.125977 3.496
515.132996 25.403
517.174011 20.559
533.142029 6.133
599.208008 9.35
END IONS
BEGIN IONS
SCANS=1136
PEPMASS=635.33301
CHARGE=0
COLLISION_ENERGY=0.0
69.07 5.706
70.065002 13.006
85.065002 5.649
88.075996 33.987
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107.089996 19.74
173.498001 68.313004
179.070007 20.913
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232.095993 11.427
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260.127991 111.802002
263.127014 11.301
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499.205994 18.291
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END IONS
BEGIN IONS
SCANS=1137
PEPMASS=636.32202
CHARGE=1
COLLISION_ENERGY=0.0
71.146004 14.309
71.690002 16.806999
86.069 15.711
103.044998 16.742001
126.483002 16.82
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173.496994 292.864014
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328.151001 82.341003
329.154999 181.283997
330.15799 157.548996
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END IONS
BEGIN IONS
SCANS=1138
PEPMASS=637.20898
CHARGE=1
COLLISION_ENERGY=0.0
66.126999 14.447
70.800003 98.742996
72.641998 9.972
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482.778992 14.6
END IONS
BEGIN IONS
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PEPMASS=637.30701
CHARGE=1
COLLISION_ENERGY=0.0
65.038002 3.929
70.811996 14.484
83.049004 89.511002
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469.117004 40.389999
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494.40799 3.783
525.179016 85.582001
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END IONS
BEGIN IONS
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PEPMASS=639.242
CHARGE=1
COLLISION_ENERGY=0.0
68.189003 1.744
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82.778 14.139
91.527 1.037
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399.088989 0.494
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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PEPMASS=647.19897
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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542.46698 8.286
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
75.345001 3.525
83.640999 3.434
89.792999 3.162
105.069 4.417
151.074997 7.637
173.496994 48.241001
179.069 16.865999
181.085007 16.261999
224.011993 30.094
235.005005 24.114
236.011993 56.23
250.998993 44.296001
252.007004 92.583
254.022995 20.669001
336.063995 6.191
384.063995 14.272
399.052002 26.694
414.075012 105.195
432.085999 170.807007
440.091003 37.522999
450.096008 113.047997
458.10199 63.700001
476.112 18.177999
498.134003 6.253
516.143005 35.942001
END IONS
BEGIN IONS
SCANS=1148
PEPMASS=654.33301
CHARGE=1
COLLISION_ENERGY=0.0
70.810997 24.153
83.049004 65.898003
91.054001 13.255
105.069 13.342
141.069 17.228001
147.115997 66.357002
163.014999 11.318
173.498001 82.120003
175.014999 16.024
221.035004 4.034
227.046005 12.953
239.046005 24.162001
252.203003 3.846
295.109009 7.097
312.96701 3.996
320.803986 3.747
337.02301 145.054993
368.942993 4.239
393.085999 82.443001
413.054993 8.502
469.117004 38.712002
484.337006 3.876
525.179016 136.042007
581.241028 208.022003
END IONS
BEGIN IONS
SCANS=1149
PEPMASS=655.43402
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 529.822021
79.054001 556.799011
81.069 710.146973
93.07 735.164001
95.084999 569.362976
135.115997 308.769012
149.132004 434.561005
163.147003 108.411003
173.496994 1162.410034
233.225998 59.730999
243.210007 372.858002
261.221008 1643.967041
279.231995 57.380001
319.11499 14.506
334.158997 2.982
337.022003 2.891
359.197998 2322.733887
377.209015 162.059006
393.085999 2.625
430.279999 2.431
446.792999 2.447
448.585999 2.505
458.614014 2.387
485.815002 2.351
506.428009 2.125
514.48999 2.292
526.184021 5.671
581.241028 2.383
END IONS
BEGIN IONS
SCANS=1150
PEPMASS=656.25299
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 38.167999
69.07 18.67
79.054001 44.823002
81.07 97.514999
95.084999 142.544006
123.065002 145.817001
167.033005 212.414001
173.494995 159.785004
193.048996 121.239998
194.080994 42.646999
206.080994 168.742996
218.080994 199.229996
252.067993 1014.747986
264.085999 93.299004
291.122009 148.649002
298.074005 226.595001
320.131012 1035.281982
332.148987 21.726999
348.126007 34.529999
366.135986 1836.886963
392.152008 16.034
404.656006 2.057
440.75 1.677
442.201996 1.261
455.147003 1.969
460.213989 62.215
496.783997 0.819
502.955994 0.639
544.90802 0.383
560.19397 6.373
END IONS
BEGIN IONS
SCANS=1151
PEPMASS=659.28802
CHARGE=1
COLLISION_ENERGY=0.0
73.252998 92.539001
75.225998 32.376999
77.136002 30.539
133.830994 34.835999
153.395004 35.259998
166.154007 33.368
173.496002 741.080994
END IONS
BEGIN IONS
SCANS=1152
PEPMASS=662.28802
CHARGE=2
COLLISION_ENERGY=0.0
98.974998 22.315001
135.080002 16.356001
151.074997 26.778
153.089996 19.73
158.996002 17.195
165.091003 13.165
181.085007 374.703003
219.016998 5.61
255.052994 4.001
279.053009 12.138
297.063995 11.37
323.115997 10.508
347.115997 27.853001
365.127014 24.582001
405.14801 14.63
407.136993 23.455
439.178986 32.344002
448.184998 80.851997
467.15799 33.092999
485.169006 46.328999
527.179016 141.522003
528.182007 8.869
542.143005 4.363
712.309021 2.014
809.286011 8.51
891.869019 1.715
895.359009 16.000999
END IONS
BEGIN IONS
SCANS=1153
PEPMASS=663.27802
CHARGE=1
COLLISION_ENERGY=0.0
73.695999 44.889999
121.064003 27.002001
135.080002 17.969999
138.067001 14.687
151.074997 35.526001
173.498993 174.449005
181.085007 128.455002
205.082993 25.983999
233.041 14.806
247.093002 44.146999
259.019989 56.785999
268.714996 13.254
275.052002 14.649
352.438995 9.008
397.78299 12.842
411.104004 30.504999
415.13501 138.75
421.088013 15.071
439.118011 104.32
448.072998 10.0
507.161987 66.899002
END IONS
BEGIN IONS
SCANS=1154
PEPMASS=664.22498
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 10.681
79.054001 18.961
81.069 32.723999
95.084999 64.531998
113.041 44.030998
123.064003 76.519997
167.033005 89.264
173.496994 32.877998
189.039001 27.028999
193.048996 47.713001
195.028 52.533001
245.117004 10.462
273.110992 74.934998
291.121002 302.391998
305.084991 11.736
323.093994 66.875999
479.156006 36.734001
END IONS
BEGIN IONS
SCANS=1155
PEPMASS=664.24402
CHARGE=1
COLLISION_ENERGY=0.0
68.488998 15.732
75.383003 20.169001
81.069 14.659
81.898003 16.597
95.084999 14.788
111.428001 18.450001
151.384995 15.309
173.496002 206.037994
206.080002 53.202999
220.113998 53.444
262.015015 22.709999
278.01001 43.362999
280.026001 120.236
291.121002 56.77
305.046997 22.333
339.087006 19.562
346.074005 15.922
348.089996 23.129999
417.449005 16.586
453.075989 19.686001
467.092987 18.226999
473.098999 51.875
497.098999 49.554001
535.10498 40.910999
565.161011 19.4
595.171997 31.348
END IONS
BEGIN IONS
SCANS=1156
PEPMASS=669.18103
CHARGE=1
COLLISION_ENERGY=0.0
74.351997 52.386002
76.771004 20.976
93.762001 22.561001
118.207001 22.591999
148.731003 162.022003
173.494995 138.485992
181.085007 91.258003
246.755997 22.862
271.514008 21.014999
308.317993 24.422001
313.104004 234.964005
371.770996 20.025999
379.063995 118.598999
421.493011 24.304001
591.773987 23.527
END IONS
BEGIN IONS
SCANS=1157
PEPMASS=670.17102
CHARGE=1
COLLISION_ENERGY=0.0
66.043999 2.482
74.461998 14.197
79.054001 8.816
81.069 63.728001
99.080002 36.638
139.990997 4.428
158.001999 37.659
170.001999 23.674
173.496002 51.756001
209.996002 59.256001
222.968002 91.102997
237.990997 79.485001
238.998993 128.447998
264.979004 122.971001
282.989014 49.926998
318.053986 52.848999
336.065002 101.222
362.044006 63.308998
363.052002 79.362999
380.054993 140.210999
381.062988 121.976997
394.013 15.167
438.002014 62.59
456.013 23.848
460.117004 122.167
474.026001 3.714
478.127991 153.350006
508.085999 3.164
552.664001 1.742
554.085999 177.906006
558.817993 2.043
572.096985 20.253
END IONS
BEGIN IONS
SCANS=1158
PEPMASS=671.39301
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 4.44
69.07 39.838001
91.054001 5.142
95.074997 55.889999
121.064003 72.191002
123.080002 47.192001
151.074997 24.006001
173.498001 291.54599
179.070007 817.515015
237.901993 5.711
243.735992 1.465
247.132004 55.000999
253.378006 5.126
266.229004 1.464
289.747009 4.983
322.910004 5.57
329.639008 5.261
372.84201 1.691
382.980988 5.255
425.265991 1511.28894
443.273987 1.758
466.291992 8.983
467.997986 1.564
528.539001 5.087
535.265991 4.656
548.163025 7.019
END IONS
BEGIN IONS
SCANS=1159
PEPMASS=675.28198
CHARGE=2
COLLISION_ENERGY=0.0
94.606003 0.637
133.927994 0.866
173.496994 18.579
195.065002 27.174999
207.031998 26.743
225.042999 24.326
251.022003 29.052
257.03299 12.627
269.03299 66.177002
287.042999 32.047001
320.072998 30.584999
329.078003 9.38
354.104004 11.065
388.13501 9.24
401.089996 23.007
408.096008 39.583
419.101013 12.155
427.070007 17.990999
445.079987 133.235001
463.091003 127.825996
476.15799 28.618
510.188995 50.368
510.69101 10.694
513.142029 12.416
544.221008 78.391998
544.721985 9.997
621.127014 11.121
639.137024 10.635
707.198975 21.429001
708.203979 2.829
757.252014 54.042999
758.255005 7.051
775.262024 29.136999
776.263 2.36
798.281006 1.402
END IONS
BEGIN IONS
SCANS=1160
PEPMASS=677.271
CHARGE=1
COLLISION_ENERGY=0.0
75.250999 30.046
81.056 69.565002
97.039001 98.116997
107.059998 18.961
133.076004 60.504002
167.033005 274.626007
175.121994 94.365997
189.054001 14.804
193.048996 17.895
195.028 95.237
269.105988 3.391
273.110992 10.03
291.122009 6.72
309.807007 3.254
369.144989 3.32
387.154999 175.315994
423.191986 5.016
428.04599 3.519
465.238007 15.313
END IONS
BEGIN IONS
SCANS=1161
PEPMASS=677.41602
CHARGE=1
COLLISION_ENERGY=0.0
68.600998 24.677
70.507004 17.860001
71.502998 18.135
75.267998 212.434006
90.672997 25.636
120.966003 467.127014
148.731003 509.30899
173.498001 368.23999
174.042007 15.205
184.712006 13.319
186.634003 13.795
212.496002 13.211
230.160995 12.996
249.376999 14.003
275.776001 11.113
289.102997 11.999
301.213989 50.852001
319.223999 92.377998
364.917999 13.5
369.792999 15.611
393.76001 13.998
397.403992 13.539
399.188995 965.215027
441.73999 13.682
459.010986 15.701
END IONS
BEGIN IONS
SCANS=1162
PEPMASS=678.23499
CHARGE=1
COLLISION_ENERGY=0.0
67.369003 22.223
75.359001 69.420998
77.984001 23.91
99.349998 21.624001
126.396004 19.783001
156.634003 21.250999
173.498001 421.118988
196.772003 20.094999
242.078003 61.192001
273.05899 30.377001
313.104004 135.770996
319.048004 58.594002
354.131012 52.955002
355.213989 20.497999
376.631989 21.188
END IONS
BEGIN IONS
SCANS=1163
PEPMASS=682.36401
CHARGE=1
COLLISION_ENERGY=0.0
80.834999 10.474
83.049004 42.664001
96.672997 11.319
123.366997 12.492
147.115997 28.816
148.733002 73.083
173.498001 64.047997
210.658005 9.62
337.02301 102.075996
339.910004 10.218
393.085999 54.521999
469.118011 30.549999
525.179016 90.934998
581.242004 128.589005
637.304016 320.209015
638.85498 10.386
END IONS
BEGIN IONS
SCANS=1164
PEPMASS=685.27502
CHARGE=1
COLLISION_ENERGY=0.0
78.290001 3.872
83.278999 4.16
84.959 23.323999
87.955002 4.098
115.005997 8.404
141.022003 6.284
159.031998 21.746
173.494995 68.765999
177.042999 20.645
181.085007 21.322001
237.042007 40.824001
255.052994 88.660004
273.063995 35.977001
281.069 36.993999
295.084991 56.083
321.100006 40.611
339.110992 126.266998
357.122009 21.413
385.115997 352.806
435.134003 4.176
437.417999 4.298
451.907013 4.848
472.332001 4.421
END IONS
BEGIN IONS
SCANS=1165
PEPMASS=688.22498
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 6.578
81.07 23.441
82.907997 7.197
95.084999 24.566999
113.042 11.502
148.733002 78.275002
173.494995 95.047997
177.054001 15.334
193.048996 55.826
206.080994 204.123001
250.057999 340.881012
273.112 88.376999
284.040009 24.681
291.122009 21.349001
296.058014 335.946014
330.04599 141.617004
352.102997 34.410999
364.121002 270.829987
377.123993 8.121
398.109009 130.651993
452.119995 20.607
592.164001 6.736
606.567017 11.098
END IONS
BEGIN IONS
SCANS=1166
PEPMASS=688.28699
CHARGE=1
COLLISION_ENERGY=0.0
76.474998 24.459999
81.063004 27.136999
95.059998 28.313
148.729004 25.677
167.033005 176.128998
173.498993 31.059
192.065002 34.092999
195.028 51.386002
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270.087006 17.127001
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284.102997 43.457001
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286.118011 155.820007
354.181 46.487999
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384.576996 6.142
516.859009 5.703
560.195007 7.045
574.218018 16.306
575.224976 25.834999
576.232971 53.929001
576.445007 6.258
620.221008 10.351
644.296021 102.349998
END IONS
BEGIN IONS
SCANS=1167
PEPMASS=689.49597
CHARGE=1
COLLISION_ENERGY=0.0
76.610001 35.140999
83.066002 20.573999
95.144997 24.434999
100.890999 20.070999
144.919998 22.087
157.731995 20.486
160.917999 20.919001
173.498993 566.978027
208.464005 19.684
215.759995 22.195
309.273987 22.591999
353.229004 41.481998
383.790009 21.511999
403.502991 22.034
409.253998 23.070999
534.901978 28.414
540.307983 21.584999
540.614014 24.231001
583.690979 22.51
END IONS
BEGIN IONS
SCANS=1168
PEPMASS=690.30298
CHARGE=1
COLLISION_ENERGY=0.0
76.698997 69.224998
81.07 34.521999
94.052002 25.311001
95.059998 166.863007
167.033005 344.231995
192.065002 37.327999
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195.028 103.987999
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284.10199 57.125999
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332.123993 70.945999
354.181 184.975006
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382.212006 12.143
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426.201996 10.497
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476.395996 1.535
498.684998 2.04
516.211975 1.254
518.229004 6.427
562.21698 14.946
574.216003 13.151
575.223999 32.75
576.231995 56.630001
578.249023 10.548
622.237976 26.247
END IONS
BEGIN IONS
SCANS=1169
PEPMASS=694.46899
CHARGE=1
COLLISION_ENERGY=0.0
67.054001 9.696
69.07 124.330002
93.07 28.549
95.084999 37.672001
121.064003 88.292
123.080002 79.723
151.074997 48.34
173.496994 185.192993
179.070007 1656.472046
245.345001 6.961
247.132004 661.551025
257.654999 3.557
282.141998 0.978
309.605011 0.951
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342.661011 1.039
381.769989 4.407
430.312012 1.175
436.471008 4.069
453.605988 3.866
474.67099 4.085
476.128998 1.072
497.45401 1.27
563.335999 1.914
569.583984 4.598
END IONS
BEGIN IONS
SCANS=1170
PEPMASS=697.32098
CHARGE=1
COLLISION_ENERGY=0.0
72.738998 15.851
77.480003 59.889
79.07 14.116
103.024002 17.091
165.089996 55.924
173.498993 200.011002
179.070007 51.43
203.052002 61.261002
248.643997 15.918
262.027008 15.359
274.779999 18.787001
287.125 29.587
315.128998 18.02
365.118988 110.611
374.75 19.194
381.114014 21.059
382.122986 31.919001
383.130005 47.085999
449.177002 39.737999
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491.61499 15.602
END IONS
BEGIN IONS
SCANS=1171
PEPMASS=698.5
CHARGE=1
COLLISION_ENERGY=0.0
77.101997 24.607
77.456001 21.577999
91.054001 44.890999
97.130997 21.132999
119.084999 532.611023
148.735001 175.128998
173.498001 154.235992
225.035995 25.816
END IONS
BEGIN IONS
SCANS=1172
PEPMASS=699.39801
CHARGE=1
COLLISION_ENERGY=0.0
69.762001 11.32
77.709999 13.914
95.084999 17.465
124.936996 93.334
142.947998 169.358994
158.585007 13.087
173.496002 263.541992
187.072006 20.732
199.524002 12.633
203.067993 14.743
222.371994 11.187
258.888 13.403
306.278992 17.82
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341.208008 12.418
395.682007 12.03
421.174988 290.446014
END IONS
BEGIN IONS
SCANS=1173
PEPMASS=702.258
CHARGE=1
COLLISION_ENERGY=0.0
81.07 103.258003
95.084999 112.802002
98.096001 144.552002
113.042 122.058998
123.043999 100.107002
167.033005 305.895996
185.063004 25.374001
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195.028 106.362999
202.089005 675.544983
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271.096008 9.337
273.112 35.013
291.122009 72.995003
305.084015 25.66
323.093994 80.250999
343.125 1.886
370.131989 24.915001
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412.141998 805.856018
425.899994 1.951
448.394012 0.974
492.20401 50.535999
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574.310974 2.639
575.208008 1.049
END IONS
BEGIN IONS
SCANS=1174
PEPMASS=706.297
CHARGE=1
COLLISION_ENERGY=0.0
76.474998 13.821
81.07 21.662001
94.052002 8.766
95.059998 32.181999
165.054001 8.235
167.033005 179.013
173.496002 30.521999
192.065002 37.750999
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644.294006 97.470001
END IONS
BEGIN IONS
SCANS=1175
PEPMASS=709.38098
CHARGE=1
COLLISION_ENERGY=0.0
93.069 34.391998
95.084999 47.555
105.069 30.714001
107.084999 48.453999
119.084999 40.098999
147.115997 58.839001
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201.162994 19.103001
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215.179001 15.431
231.138 6.95
339.268005 7.565
349.252014 18.298
367.263 43.261002
385.27301 566.29303
END IONS
BEGIN IONS
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PEPMASS=713.27502
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 23.186001
81.07 35.181999
95.084999 64.617996
113.042 40.873001
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167.033005 128.087006
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193.048996 48.203999
194.080002 34.879002
206.080002 87.121002
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291.122009 52.598
314.138 17.806999
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331.098999 52.987999
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585.130005 1.156
610.244019 148.600006
END IONS
BEGIN IONS
SCANS=1177
PEPMASS=713.33099
CHARGE=1
COLLISION_ENERGY=0.0
68.043999 13.872
74.221001 13.726
79.258003 75.885002
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104.696999 14.92
135.080002 19.990999
173.496994 858.146973
187.072006 30.643999
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219.061996 88.888
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401.721008 11.341
465.187988 21.917
467.203003 194.845001
498.078003 15.254
501.088013 13.896
627.013977 16.587
643.789001 19.023001
END IONS
BEGIN IONS
SCANS=1178
PEPMASS=715.34601
CHARGE=1
COLLISION_ENERGY=0.0
68.935997 9.316
79.482002 97.767998
94.495003 7.387
104.781998 5.924
105.300003 6.217
135.080002 42.286999
173.498001 289.363007
181.085007 102.741997
187.072006 81.476997
203.067001 94.153999
217.046005 126.693001
219.061996 184.636002
285.109009 48.882999
287.125 71.378998
289.140015 17.656
301.104004 55.702
317.626007 6.123
381.130005 20.931999
383.145996 130.427002
397.126007 9.272
399.140015 38.554001
400.128998 40.209
401.156006 93.718002
465.184998 6.942
467.203003 61.311001
469.218994 210.505005
471.171997 7.142
495.575989 7.361
577.203979 27.117001
601.23999 8.705
608.817993 12.629
END IONS
BEGIN IONS
SCANS=1179
PEPMASS=717.362
CHARGE=1
COLLISION_ENERGY=0.0
68.194 12.662
74.792 11.608
79.707001 91.446999
89.581001 10.403
95.084999 29.658001
102.484001 13.989
148.729996 29.195999
173.496994 426.928009
177.416 10.706
203.067001 79.670998
219.061996 188.947006
287.123993 75.782997
305.557007 11.256
306.278015 193.565994
307.282013 203.725006
313.27301 46.775002
314.276001 16.356001
383.145996 148.763
399.140991 67.438004
401.156006 88.787003
448.204987 9.147
467.203003 16.131001
469.220001 64.252998
576.507996 14.246
579.218994 65.121002
604.138 14.133
631.284973 16.599001
644.281982 12.498
END IONS
BEGIN IONS
SCANS=1180
PEPMASS=719.33398
CHARGE=1
COLLISION_ENERGY=0.0
80.752998 13.902
89.809998 14.204
131.0 54.799
169.014999 58.277
170.994003 57.513
174.988998 61.978001
185.009995 59.896
189.005005 144.778
225.042007 52.452999
239.057999 25.575001
255.416 15.256
308.295013 39.284
309.298004 51.176998
315.136993 14.053
323.089996 14.103
335.152008 22.537001
337.166992 300.213989
END IONS
BEGIN IONS
SCANS=1181
PEPMASS=724.51501
CHARGE=0
COLLISION_ENERGY=0.0
90.147003 35.698002
99.555 15.999
114.281998 53.872002
119.083 503.127014
129.054001 30.110001
159.720001 27.615
173.496994 994.856018
188.979996 26.503
209.356003 27.027
232.597 26.323
260.411987 16.271
285.858002 28.975
310.337006 29.003
364.615997 26.046
378.86499 48.318001
404.372009 29.597
461.575012 23.663
607.674011 24.173
END IONS
BEGIN IONS
SCANS=1182
PEPMASS=726.53003
CHARGE=1
COLLISION_ENERGY=0.0
81.794998 18.82
89.577003 17.737
99.466003 16.879999
119.084999 414.686005
119.787003 17.52
173.496994 408.605011
277.411011 17.207001
384.868988 18.271
413.325989 34.077999
444.006989 18.039
542.893005 18.156
END IONS
BEGIN IONS
SCANS=1183
PEPMASS=726.53101
CHARGE=1
COLLISION_ENERGY=0.0
71.707001 19.136
91.546997 20.396
109.065002 20.125
119.084999 51.922001
122.774002 20.105
128.798004 23.697001
173.498001 543.710999
222.233994 19.542
224.389999 23.209999
258.013 19.915001
413.325012 43.388
458.589996 21.434999
484.826996 21.872
547.400024 41.801998
548.400024 24.163
564.354004 21.281
635.148987 23.503
670.281982 22.544001
END IONS
BEGIN IONS
SCANS=1184
PEPMASS=731.341
CHARGE=1
COLLISION_ENERGY=0.0
77.275002 10.842
81.069 84.089996
81.260002 384.453003
95.084999 47.186001
121.064003 65.878998
135.080002 74.210999
151.074997 101.559998
173.496994 1432.562988
181.085007 592.018982
203.067001 187.440002
217.046005 882.070007
221.076996 434.591003
233.041 226.112
277.216003 82.414001
285.109009 622.484985
289.140015 29.91
301.104004 296.424988
339.289001 236.895996
397.125 117.749001
413.119995 107.499001
415.135986 140.363998
465.187012 108.918999
469.217987 19.344999
481.182007 196.992004
483.197998 207.380997
533.703003 4.271
537.14801 5.417
593.197998 70.502998
611.88501 4.431
615.495972 21.98
617.234985 20.775999
633.312012 4.417
636.671021 3.756
END IONS
BEGIN IONS
SCANS=1185
PEPMASS=735.27698
CHARGE=1
COLLISION_ENERGY=0.0
81.043999 73.753998
81.695999 23.152
83.059998 18.239
95.084999 20.219
111.055 50.720001
155.044998 73.600998
167.033005 225.367004
173.498993 15.591
189.054001 15.788
193.048996 32.168999
195.028 105.602997
259.106995 6.913
273.110992 9.288
291.122009 11.438
311.065002 4.513
317.196014 3.452
353.229004 18.073
381.144012 10.798
401.170013 11.213
405.096985 21.084999
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427.148987 20.257999
445.160004 172.199997
455.074005 9.888
495.247986 4.181
522.473022 3.102
671.26001 5.46
689.265991 7.357
699.252991 9.477
END IONS
BEGIN IONS
SCANS=1186
PEPMASS=736.40698
CHARGE=1
COLLISION_ENERGY=0.0
69.069 42.515999
91.054001 10.673
93.07 10.126
121.064003 25.704
123.080002 27.791
135.080002 22.724001
165.089996 35.152
173.498001 36.143002
179.070007 478.734009
233.153 120.910004
245.684006 5.945
247.132004 130.837997
302.247009 9.343
304.263 8.692
306.278992 15.685
397.201996 5.924
425.520996 7.109
489.115997 5.993
END IONS
BEGIN IONS
SCANS=1187
PEPMASS=737.29199
CHARGE=1
COLLISION_ENERGY=0.0
81.07 73.449997
81.939003 63.648998
83.059998 15.413
95.084999 23.865
111.055 212.427994
157.059998 268.769989
167.033005 613.789001
173.496994 150.729996
193.048996 12.901
195.028 242.863007
238.772995 7.829
249.789993 7.688
273.06601 13.241
274.446991 8.011
291.122986 7.266
303.044006 7.108
329.575012 6.465
446.164001 12.585
447.177002 217.042999
465.778015 5.624
547.250977 5.211
END IONS
BEGIN IONS
SCANS=1188
PEPMASS=738.422
CHARGE=1
COLLISION_ENERGY=0.0
69.07 29.306
91.054001 30.530001
95.084999 28.958
107.084999 10.973
121.064003 33.287998
135.080002 121.507004
165.089996 344.149994
173.494995 121.121002
179.070007 407.127991
181.085007 207.664993
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233.153 52.362999
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247.132004 115.057999
263.127014 50.352001
304.263 34.071999
306.278992 115.997002
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335.257996 34.75
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440.308014 2.626
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474.378998 3.391
486.786987 2.699
489.638 2.5
540.231018 2.844
559.880981 4.409
582.179993 2.836
END IONS
BEGIN IONS
SCANS=1189
PEPMASS=738.508
CHARGE=1
COLLISION_ENERGY=0.0
69.069 28.134001
81.07 87.158997
93.07 45.573002
95.084999 90.051003
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148.731003 66.831001
173.496994 481.145996
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233.664001 10.039
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243.123001 4.68
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304.263 336.391998
306.278015 964.409973
313.273987 15.164
335.257996 237.643997
337.27301 171.863998
377.122009 6.102
426.234985 28.354
433.231995 86.817001
456.368011 8.594
474.377014 35.735001
520.260986 6.573
END IONS
BEGIN IONS
SCANS=1190
PEPMASS=741.40002
CHARGE=1
COLLISION_ENERGY=0.0
69.07 101.288002
91.054001 8.9
93.07 27.055
95.084999 31.976999
121.064003 65.834999
123.080002 57.598
151.074997 59.582001
165.089996 58.671001
173.5 28.594
177.089996 8.25
179.070007 1185.213013
233.153 85.684998
244.632996 2.413
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306.278015 2.868
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341.138 15.637
343.153992 2.42
381.265015 2.107
397.200989 2.469
407.746002 2.223
409.200989 13.966
END IONS
BEGIN IONS
SCANS=1191
PEPMASS=742.539
CHARGE=1
COLLISION_ENERGY=0.0
69.069 57.457001
81.069 48.844002
83.084999 41.902
95.084999 36.159
98.059998 64.664001
148.731995 123.041
173.5 374.14801
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262.924011 8.244
298.621002 8.048
306.278015 1090.083984
308.294006 608.169983
337.27301 126.366997
339.289001 329.541992
395.032013 7.908
438.306 5.71
493.776001 5.021
END IONS
BEGIN IONS
SCANS=1192
PEPMASS=747.32501
CHARGE=1
COLLISION_ENERGY=0.0
81.07 16.278999
83.036003 31.909
84.019997 12.066
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148.731003 49.064999
167.033005 113.851997
173.498993 73.447998
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380.196014 12.5
385.174988 11.263
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546.468018 9.695
547.588989 11.108
575.223022 24.339001
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644.294983 106.904999
END IONS
BEGIN IONS
SCANS=1193
PEPMASS=754.41699
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 15.145
109.064003 130.141998
121.064003 135.518005
135.080002 162.182999
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173.496994 273.087006
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195.065002 803.468994
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263.127014 288.532013
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306.278992 90.016998
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362.016998 1.944
392.04599 4.021
453.596008 2.978
499.863007 2.123
582.859985 3.442
END IONS
BEGIN IONS
SCANS=1194
PEPMASS=754.48999
CHARGE=1
COLLISION_ENERGY=0.0
70.065002 44.398998
88.074997 118.127998
106.085999 747.802979
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173.498001 16.99
179.070007 22.613001
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303.919006 2.926
306.278015 10.33
320.259003 6.607
321.255005 2.608
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342.360992 2.41
519.153015 2.874
END IONS
BEGIN IONS
SCANS=1195
PEPMASS=761.34003
CHARGE=1
COLLISION_ENERGY=0.0
84.592003 22.742001
87.593002 10.59
96.072998 12.194
106.648003 11.455
110.070999 16.02
167.033005 31.365999
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220.095993 374.980011
248.091003 15.126
288.158997 257.48999
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321.257996 11.333
400.187012 15.772
END IONS
BEGIN IONS
SCANS=1196
PEPMASS=763.31897
CHARGE=1
COLLISION_ENERGY=0.0
72.615997 14.588
77.834999 13.127
81.069 21.913
90.847 15.134
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148.731995 74.833
167.033005 163.145996
173.5 86.617996
195.028 52.828999
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278.661987 15.86
286.118011 18.452
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353.095001 15.502
387.128998 45.722
400.186005 29.697001
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635.247986 14.207
677.244019 98.077003
END IONS
BEGIN IONS
SCANS=1197
PEPMASS=766.36603
CHARGE=2
COLLISION_ENERGY=0.0
95.084999 7.038
98.974998 24.919001
116.985001 7.976
173.496002 162.518997
181.848007 9.984
195.065002 29.322001
207.031998 27.907
225.042999 44.291
233.210007 10.458
249.042999 17.58
267.053009 17.427999
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339.153015 26.804001
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405.209991 18.660999
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423.221985 34.952999
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483.242004 20.473
495.23999 28.065001
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519.263 18.782
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675.148987 9.649
677.299988 12.304
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745.361023 48.805
842.827026 11.508
END IONS
BEGIN IONS
SCANS=1198
PEPMASS=777.33502
CHARGE=1
COLLISION_ENERGY=0.0
81.07 8.474
86.370003 60.007999
95.059998 4.633
101.651001 9.905
110.070999 77.829002
167.033005 123.324997
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454.548004 3.114
477.833008 3.372
525.901978 3.401
539.61499 8.658
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691.257019 21.653
END IONS
BEGIN IONS
SCANS=1199
PEPMASS=781.39301
CHARGE=1
COLLISION_ENERGY=0.0
74.813004 21.577999
77.246002 22.49
86.820999 123.827003
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376.354004 30.707001
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426.248993 29.427
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560.971985 27.854
END IONS
BEGIN IONS
SCANS=1200
PEPMASS=783.40802
CHARGE=1
COLLISION_ENERGY=0.0
76.594002 25.632
80.627998 32.116001
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173.496994 1258.32605
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580.554016 33.192001
END IONS
BEGIN IONS
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PEPMASS=783.40802
CHARGE=1
COLLISION_ENERGY=0.0
77.379997 28.014999
87.044998 31.589001
105.902 25.240999
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383.145996 46.261002
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END IONS
BEGIN IONS
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PEPMASS=787.35602
CHARGE=1
COLLISION_ENERGY=0.0
81.07 32.810001
87.484001 68.750999
94.052002 30.002001
95.059998 46.813999
167.033005 363.942993
173.496994 77.526001
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628.299988 25.434
636.278015 1.38
644.296021 597.544983
672.289978 105.593002
END IONS
BEGIN IONS
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PEPMASS=789.37097
CHARGE=1
COLLISION_ENERGY=0.0
76.819 9.26
81.07 8.142
87.708 40.59
89.126999 3.734
95.059998 18.771999
167.033005 76.353996
173.496002 211.292999
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610.695007 10.299
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
74.253998 10.861
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END IONS
BEGIN IONS
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PEPMASS=794.448
CHARGE=1
COLLISION_ENERGY=0.0
83.013 7.18
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153.089996 93.842003
173.496994 114.712997
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END IONS
BEGIN IONS
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PEPMASS=795.46802
CHARGE=1
COLLISION_ENERGY=0.0
81.07 19.747
93.07 18.289
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END IONS
BEGIN IONS
SCANS=1207
PEPMASS=797.388
CHARGE=1
COLLISION_ENERGY=0.0
71.872002 24.209
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535.267029 94.852997
551.26001 172.158005
557.236023 14.391
566.780029 10.948
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627.202026 6.906
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643.249023 40.166
655.646973 12.24
687.223999 3.936
718.05603 6.379
728.315002 44.442001
END IONS
BEGIN IONS
SCANS=1208
PEPMASS=797.38898
CHARGE=0
COLLISION_ENERGY=0.0
76.824997 35.643002
88.598999 105.194
109.649002 38.613998
129.429993 40.676998
130.806 85.014999
173.496994 246.988998
181.085007 82.059998
212.167999 47.432999
217.046005 110.436996
230.662994 39.709
250.957993 38.941002
275.32901 39.703999
551.262024 48.293999
642.330017 41.289001
END IONS
BEGIN IONS
SCANS=1209
PEPMASS=799.40302
CHARGE=1
COLLISION_ENERGY=0.0
88.820999 360.993011
89.043999 25.551001
121.064003 116.305
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173.496002 525.619019
181.085007 1150.968994
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221.078003 102.783997
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285.109009 458.347992
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287.125 51.926998
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481.182007 76.356003
483.197998 80.855003
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593.197998 62.826
616.22699 8.513
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661.26001 90.75
685.296021 81.934998
713.328979 25.481001
730.330994 50.249001
731.336975 6.728
END IONS
BEGIN IONS
SCANS=1210
PEPMASS=799.40399
CHARGE=1
COLLISION_ENERGY=0.0
100.183998 25.6
116.822998 26.382
135.080002 30.669001
173.494995 373.187988
181.085007 92.092003
203.067001 48.117001
217.046005 178.102005
221.076996 66.544998
285.109009 64.932999
289.140991 37.564999
292.605988 29.674
632.765991 27.132
END IONS
BEGIN IONS
SCANS=1211
PEPMASS=803.34998
CHARGE=1
COLLISION_ENERGY=0.0
81.069 13.229
86.397003 8.891
87.260002 38.938999
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111.043999 12.718
161.326004 12.324
167.033005 102.466003
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257.091003 18.333
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284.10199 282.609985
286.117004 57.679001
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352.164001 16.736
427.161011 46.335999
494.867004 9.873
508.466003 10.904
574.21698 53.588001
576.232971 39.594002
695.059998 14.551
717.275024 68.318001
END IONS
BEGIN IONS
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PEPMASS=803.38702
CHARGE=1
COLLISION_ENERGY=0.0
75.677002 3.724
81.07 5.812
89.264999 92.087997
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167.033005 86.657997
173.498001 85.603996
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206.080994 651.684998
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358.200989 93.844002
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446.191986 20.033001
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672.294006 0.702
673.320984 5.324
734.312988 3.614
735.322021 7.362
741.383972 0.613
END IONS
BEGIN IONS
SCANS=1213
PEPMASS=804.46899
CHARGE=1
COLLISION_ENERGY=0.0
82.574997 2.772
91.054001 4.721
95.084999 7.446
121.065002 11.916
123.080002 15.471
165.089996 40.500999
173.496002 68.714996
179.070007 591.429016
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233.153 106.800003
247.132004 121.299004
274.178986 3.236
285.221008 2.877
336.362 2.844
337.872009 3.192
338.856995 2.786
693.04303 2.763
END IONS
BEGIN IONS
SCANS=1214
PEPMASS=806.48401
CHARGE=1
COLLISION_ENERGY=0.0
93.220001 14.593
94.169998 14.394
101.339996 15.366
123.080002 20.628
165.089996 26.362
173.496002 377.101013
179.070007 201.447006
181.085007 59.738998
233.153 104.527
235.378998 15.345
247.132004 62.588001
270.977997 16.768
284.138 18.201
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574.883972 16.725
578.078003 20.562
END IONS
BEGIN IONS
SCANS=1215
PEPMASS=810.44299
CHARGE=1
COLLISION_ENERGY=0.0
85.064003 34.577
121.064003 24.921
151.074997 37.495998
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179.070007 124.402
181.085007 327.23999
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247.132996 18.666
263.127014 18.688999
265.143005 173.764008
267.433014 7.831
281.138 22.750999
324.562988 8.591
367.188995 8.16
385.200012 10.679
440.022003 8.649
END IONS
BEGIN IONS
SCANS=1216
PEPMASS=811.367
CHARGE=1
COLLISION_ENERGY=0.0
79.575996 21.039
81.456001 15.616
90.152 41.650002
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148.733002 121.425003
173.496994 669.499023
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414.962006 17.500999
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535.265991 34.814999
561.205994 22.825001
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565.23999 250.636002
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601.291992 23.362
END IONS
BEGIN IONS
SCANS=1217
PEPMASS=813.383
CHARGE=0
COLLISION_ENERGY=0.0
73.872002 23.900999
76.292 22.235001
90.375 22.302
92.399002 17.25
123.041 25.059999
148.731003 100.947998
173.498001 800.817017
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217.046005 161.587006
258.626007 17.316
285.109009 74.293999
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321.130005 39.242001
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367.35199 18.496
392.690002 15.703
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535.265015 21.547001
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551.258972 12.861
567.255005 626.731995
696.051025 17.181999
END IONS
BEGIN IONS
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PEPMASS=815.39801
CHARGE=1
COLLISION_ENERGY=0.0
73.948997 12.082
78.535004 10.974
85.064003 91.273003
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135.080002 185.960007
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173.496994 3861.477051
181.085007 2708.475098
203.067001 479.903015
217.046005 1429.290039
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285.109009 886.692993
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746.325989 1.376
747.700989 0.692
END IONS
BEGIN IONS
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PEPMASS=817.414
CHARGE=1
COLLISION_ENERGY=0.0
73.044998 10.788
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END IONS
BEGIN IONS
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PEPMASS=818.362
CHARGE=1
COLLISION_ENERGY=0.0
81.069 11.001
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94.052002 11.924
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690.297974 11.862
END IONS
BEGIN IONS
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PEPMASS=819.34497
CHARGE=1
COLLISION_ENERGY=0.0
73.443001 6.627
89.068001 6.839
91.037003 18.049999
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END IONS
BEGIN IONS
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PEPMASS=819.38098
CHARGE=1
COLLISION_ENERGY=0.0
81.07 14.939
86.096001 15.06
89.041 38.695
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END IONS
BEGIN IONS
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PEPMASS=820.46301
CHARGE=1
COLLISION_ENERGY=0.0
74.466003 11.972
85.046997 72.977997
91.054001 36.571999
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173.498001 699.880981
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509.252991 68.498001
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630.405029 5.006
END IONS
BEGIN IONS
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PEPMASS=821.396
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 12.639
85.028 16.242001
91.054001 42.18
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END IONS
BEGIN IONS
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PEPMASS=821.46698
CHARGE=1
COLLISION_ENERGY=0.0
95.049004 11.835
121.064003 20.611
123.080002 20.357
173.498001 66.461998
179.070007 364.075989
180.072998 85.459999
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END IONS
BEGIN IONS
SCANS=1226
PEPMASS=822.479
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 24.302999
83.012001 34.193001
109.064003 179.891998
121.064003 244.423004
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181.085007 3981.673096
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496.994995 0.966
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673.062012 0.222
END IONS
BEGIN IONS
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PEPMASS=825.383
CHARGE=1
COLLISION_ENERGY=0.0
85.917 17.667999
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
77.346001 2.167
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425.265015 928.445007
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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105.07 21.874001
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END IONS
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END IONS
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END IONS
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END IONS
BEGIN IONS
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PEPMASS=841.37799
CHARGE=1
COLLISION_ENERGY=0.0
79.100998 20.774
93.485001 94.903
109.064003 57.994999
123.080002 62.237
148.731995 247.382004
151.074997 85.918999
173.498001 437.132996
181.085007 691.830994
217.039001 199.237
233.041 68.827003
256.303009 16.787001
285.109009 194.964005
292.571014 14.1
301.104004 75.333
313.104004 202.018997
331.114014 174.490997
373.744995 18.028999
435.011993 7.602
495.078003 7.478
533.25 15.883
551.260986 9.374
575.221985 132.826996
579.255005 59.358002
END IONS
BEGIN IONS
SCANS=1237
PEPMASS=842.57703
CHARGE=0
COLLISION_ENERGY=0.0
75.297997 30.052
77.555 33.729
85.202003 26.656
148.731003 255.781006
151.494003 36.094002
173.496002 209.488998
215.072998 31.091
271.895996 36.055
278.247986 97.891998
280.261993 36.061001
315.59201 34.348999
324.877014 37.450001
335.64801 29.273001
414.700989 39.431999
456.360992 29.643999
465.289001 36.952999
END IONS
BEGIN IONS
SCANS=1238
PEPMASS=843.19598
CHARGE=1
COLLISION_ENERGY=0.0
116.362 2.884
148.731995 26.829
173.494003 17.393
191.029999 6.051
245.362 3.596
263.756989 3.507
266.984009 3.877
305.123993 3.91
313.102997 139.923996
361.106995 12.424
389.102997 6.973
415.080994 20.974001
433.09201 716.322021
451.10199 5.229
559.215027 4.722
603.208008 8.371
621.21698 11.995
705.184021 5.019
END IONS
BEGIN IONS
SCANS=1239
PEPMASS=844.37701
CHARGE=1
COLLISION_ENERGY=0.0
77.204002 5.597
82.509003 4.283
93.819 43.261002
95.529999 2.993
95.706001 4.71
110.070999 47.162998
163.061996 25.141001
167.033005 69.454002
173.496994 155.742004
195.028 35.092999
206.080994 691.726013
234.074997 50.098
253.804001 5.229
274.143005 516.426025
302.138 50.751999
312.122986 11.699
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380.184998 16.01
400.186005 129.953003
446.191986 22.604
512.213989 3.794
553.978027 4.415
648.827026 5.425
729.312012 42.007
747.320007 26.983999
END IONS
BEGIN IONS
SCANS=1240
PEPMASS=847.22699
CHARGE=1
COLLISION_ENERGY=0.0
81.07 1.279
82.640999 1.062
95.084999 4.601
108.777 4.45
144.992004 3.691
167.033005 2.636
173.496002 32.868
191.031006 3.889
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249.059998 3.308
269.114014 3.721
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313.104004 75.584999
331.10199 3.914
349.113007 7.734
373.108002 18.98
389.10199 56.324001
435.106995 735.669983
453.106995 8.63
515.229004 1.298
603.20697 8.811
621.218018 8.894
END IONS
BEGIN IONS
SCANS=1241
PEPMASS=853.36499
CHARGE=1
COLLISION_ENERGY=0.0
74.492996 10.605
83.809998 12.633
94.817001 12.896
107.049004 48.348
110.070999 11.992
121.064003 32.210999
167.033005 21.701
173.496994 126.666
192.065002 77.438004
195.028 19.709999
206.080002 32.346001
234.472 11.789
297.100006 12.231
308.54599 11.667
312.122009 272.164001
362.632996 13.72
380.184998 223.962997
409.041992 12.175
450.259003 11.581
494.160004 12.492
517.781006 11.673
END IONS
BEGIN IONS
SCANS=1242
PEPMASS=853.45001
CHARGE=1
COLLISION_ENERGY=0.0
84.125 19.173
86.844002 18.341
114.749001 20.806
148.731995 128.539001
173.498993 88.764999
313.104004 358.855988
462.489014 19.669001
522.710999 19.208
559.22998 306.330994
599.018982 20.311001
END IONS
BEGIN IONS
SCANS=1243
PEPMASS=853.56097
CHARGE=1
COLLISION_ENERGY=0.0
93.069 55.167999
95.084999 49.604
105.069 54.361
107.084999 57.331001
121.100998 52.771
159.115997 35.549999
173.498001 110.386002
199.147003 24.201
269.190002 10.106
281.188995 10.369
295.204987 8.951
327.231995 9.061
349.252014 18.148001
365.246002 14.764
367.263 30.851
421.309998 7.713
425.266998 9.58
433.309998 9.851
445.309998 8.972
447.325012 9.906
479.315002 9.721
481.329987 12.432
505.329987 10.35
507.346008 24.799
574.375977 5.386
583.450989 5.416
597.392029 4.834
687.513977 4.933
707.322021 3.917
715.507996 26.752001
733.517029 80.501999
751.530029 6.591
775.526978 49.365002
793.538025 155.356003
END IONS
BEGIN IONS
SCANS=1244
PEPMASS=854.46899
CHARGE=1
COLLISION_ENERGY=0.0
85.065002 10.434
101.058998 64.556999
109.064003 76.681
121.064003 103.413002
135.080002 121.389999
151.074997 150.925995
173.498993 317.631012
179.070007 140.113998
181.085007 1341.595947
233.153 41.433998
247.132004 17.728001
263.127014 73.584999
265.143005 51.623001
279.122009 18.191999
281.138 364.346985
340.225006 4.286
369.821014 3.634
380.212006 4.047
395.290009 3.81
395.850006 3.661
401.197998 3.679
409.23999 3.551
END IONS
BEGIN IONS
SCANS=1245
PEPMASS=857.41699
CHARGE=1
COLLISION_ENERGY=0.0
79.054001 8.315
85.028 10.845
91.054001 11.63
107.084999 16.455999
121.064003 21.125
135.080002 68.416
151.074997 65.699997
165.089996 249.610001
173.498001 71.501999
179.070007 124.810997
181.085007 195.863007
231.138 6.635
233.153 29.983999
241.121994 4.454
247.132004 21.586
299.127014 6.84
301.143005 38.851002
313.143005 6.693
315.158997 9.773
341.122009 7.411
369.204987 8.162
381.207001 2.823
411.21701 6.28
437.266998 3.045
451.195007 3.189
END IONS
BEGIN IONS
SCANS=1246
PEPMASS=860.37097
CHARGE=1
COLLISION_ENERGY=0.0
78.609001 10.209
93.596001 39.272999
110.070999 37.055
167.033005 102.352997
173.498993 211.141006
195.028 52.626999
206.080002 107.404999
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286.039001 10.353
289.394989 9.797
289.75 9.597
341.123993 21.943001
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400.186005 65.929001
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424.18399 14.65
468.174988 21.794001
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603.244019 23.229
617.572021 11.546
631.239014 47.801998
659.236023 15.405
677.242004 24.855
727.294006 21.413
730.187988 12.827
774.296021 27.832001
END IONS
BEGIN IONS
SCANS=1247
PEPMASS=861.297
CHARGE=1
COLLISION_ENERGY=0.0
84.801003 1.995
86.958 2.03
112.799004 6.059
114.827003 2.008
121.064003 3.267
173.492996 4.485
181.085007 10.703
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203.052002 42.825001
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305.122009 2.152
365.119995 9.635
381.11499 2.901
382.122986 65.980003
383.130005 53.773998
433.122986 14.879
451.192993 729.685974
511.178986 2.491
718.426025 2.088
741.294006 10.35
END IONS
BEGIN IONS
SCANS=1248
PEPMASS=861.48999
CHARGE=1
COLLISION_ENERGY=0.0
77.092003 10.476
81.089996 7.73
109.064003 29.249001
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123.080002 18.608999
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181.085007 483.238007
216.789001 8.312
220.095993 43.396999
286.739014 8.482
288.158997 42.889
327.596008 10.588
END IONS
BEGIN IONS
SCANS=1249
PEPMASS=862.27899
CHARGE=1
COLLISION_ENERGY=0.0
74.619003 4.323
79.938004 4.758
91.054001 19.172001
96.544998 5.033
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173.494995 27.871
206.080002 96.013
207.033997 83.358002
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233.091003 32.145
250.052002 235.975006
274.143005 23.917
314.138 74.311996
318.11499 23.857
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681.205994 7.406
689.229004 18.820999
745.002991 4.77
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794.211975 10.419
817.252991 5.758
END IONS
BEGIN IONS
SCANS=1250
PEPMASS=863.19202
CHARGE=1
COLLISION_ENERGY=0.0
74.086998 4.467
89.976997 4.067
96.382004 4.315
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469.083008 80.750999
488.203003 4.943
531.205994 6.158
619.182983 138.315994
637.19397 21.518999
657.132019 5.982
717.330994 5.15
END IONS
BEGIN IONS
SCANS=1251
PEPMASS=864.453
CHARGE=1
COLLISION_ENERGY=0.0
81.07 21.278
95.084999 12.513
97.100998 18.232
99.080002 22.459999
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291.122009 116.110001
303.618011 7.707
341.213989 7.486
485.179993 20.235001
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553.242004 37.488998
716.822998 8.434
END IONS
BEGIN IONS
SCANS=1252
PEPMASS=874.44397
CHARGE=1
COLLISION_ENERGY=0.0
83.012001 5.564
109.064003 25.011999
121.064003 32.529999
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179.070007 38.474998
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315.158997 6.042
343.153992 1.231
369.205994 6.306
383.221985 1.122
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411.216003 5.328
437.269012 1.889
447.830994 0.463
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479.278992 0.719
536.719971 0.388
END IONS
BEGIN IONS
SCANS=1253
PEPMASS=875.61603
CHARGE=1
COLLISION_ENERGY=0.0
78.496002 13.08
81.595001 15.491
81.985001 12.639
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89.417999 12.144
100.211998 13.421
173.494995 383.934998
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394.60199 14.101
396.105988 13.89
405.309998 18.239
419.701996 14.1
449.302002 382.928986
471.243011 16.898001
517.95697 14.483
631.887024 15.552
END IONS
BEGIN IONS
SCANS=1254
PEPMASS=876.38202
CHARGE=1
COLLISION_ENERGY=0.0
78.982002 11.16
81.07 8.534
95.059998 15.353
97.375 80.956001
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144.080002 100.708
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285.109985 82.928001
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403.200989 285.942993
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459.039001 1.998
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574.21698 35.171001
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622.241028 2.874
644.294006 275.446991
672.291992 46.283001
END IONS
BEGIN IONS
SCANS=1255
PEPMASS=878.15698
CHARGE=1
COLLISION_ENERGY=0.0
77.595001 2.297
79.054001 5.656
81.069 24.59
95.084999 21.021999
99.080002 8.29
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147.927002 3.933
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536.075012 21.514999
588.039978 7.5
634.14801 225.843002
652.158997 25.135
668.135986 67.100998
702.122009 7.53
END IONS
BEGIN IONS
SCANS=1256
PEPMASS=879.39801
CHARGE=1
COLLISION_ENERGY=0.0
74.547997 0.455
83.013 1.422
109.065002 4.72
121.065002 11.111
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151.074997 13.217
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382.122986 87.311996
383.131012 65.694
433.183014 2.77
451.192993 1464.707031
533.124023 0.287
760.320984 0.234
END IONS
BEGIN IONS
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PEPMASS=882.5
CHARGE=1
COLLISION_ENERGY=0.0
80.403999 16.243
88.074997 142.886993
106.085999 562.349976
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461.876007 8.503
529.70697 2.544
616.580994 10.404
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694.302002 11.517
END IONS
BEGIN IONS
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PEPMASS=883.461
CHARGE=1
COLLISION_ENERGY=0.0
76.110001 29.98
77.703003 30.601
82.821999 26.447001
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119.523003 35.992001
148.731995 209.289001
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END IONS
BEGIN IONS
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PEPMASS=890.41699
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COLLISION_ENERGY=0.0
157.056 25.511999
167.033005 27.559999
173.496002 213.154007
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236.091003 211.800995
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314.138 29.087
585.276978 133.427994
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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560.517029 11.455
END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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95.386002 3.136
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467.248993 844.794006
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END IONS
BEGIN IONS
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CHARGE=1
COLLISION_ENERGY=0.0
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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547.067017 6.479
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END IONS
BEGIN IONS
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COLLISION_ENERGY=0.0
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290.136993 16.09
330.204987 250.884995
352.441986 15.105
627.974976 14.689
631.825989 14.473
END IONS
BEGIN IONS
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PEPMASS=933.54498
CHARGE=1
COLLISION_ENERGY=0.0
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173.496994 55.339001
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384.976013 8.757
389.473999 8.481
407.255005 209.738998
429.235992 132.945007
489.259003 392.259003
546.367004 9.986
770.922974 9.678
END IONS
BEGIN IONS
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PEPMASS=938.47699
CHARGE=1
COLLISION_ENERGY=0.0
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121.050003 2.953
140.341003 2.642
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328.151001 885.765015
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450.618011 2.776
END IONS
BEGIN IONS
SCANS=1269
PEPMASS=947.41901
CHARGE=1
COLLISION_ENERGY=0.0
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110.070999 13.596
167.033005 36.354
173.498001 47.466
175.141998 10.061
179.070007 16.09
192.065002 10.885
220.095993 410.160004
248.091003 20.4
249.960999 8.906
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288.15799 298.028015
316.153992 12.158
362.548004 9.007
400.187012 15.624
441.174988 9.118
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831.911987 8.326
END IONS
BEGIN IONS
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PEPMASS=954.39001
CHARGE=1
COLLISION_ENERGY=0.0
134.072006 2.85
173.496994 52.368
179.069 13.879
224.011993 23.052999
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458.101013 75.990997
476.112 71.163002
498.131989 3.737
516.143005 71.350998
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560.169006 5.224
618.210999 23.645
636.221008 14.845
END IONS
BEGIN IONS
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PEPMASS=961.45599
CHARGE=1
COLLISION_ENERGY=0.0
84.314003 30.414
88.080002 18.909
91.889 26.382999
92.18 21.193001
106.827003 86.132004
148.733002 156.095993
173.496994 675.182007
181.085007 168.505997
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216.350006 14.179
217.046997 145.375
245.345001 13.497
263.850006 20.815001
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331.765015 24.530001
344.256989 13.047
379.100006 20.35
383.131989 106.315002
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414.68399 22.142
451.191986 114.113998
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559.179016 20.174
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END IONS
BEGIN IONS
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PEPMASS=978.29602
CHARGE=1
COLLISION_ENERGY=0.0
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80.171997 5.111
81.069 25.698
99.080002 27.736
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238.998993 89.202003
256.002014 21.773001
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438.002014 95.822998
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END IONS
BEGIN IONS
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PEPMASS=993.56897
CHARGE=1
COLLISION_ENERGY=0.0
88.031998 6.691
102.582001 6.039
141.084 6.541
172.487 6.77
173.498001 117.862
192.473999 5.741
213.820999 6.217
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363.480011 7.996
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481.290985 511.662994
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END IONS
BEGIN IONS
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PEPMASS=1031.75195
CHARGE=1
COLLISION_ENERGY=0.0
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87.385002 17.774
88.514999 21.681999
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102.146004 16.266001
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END IONS
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COLLISION_ENERGY=0.0
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94.734001 16.408001
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121.064003 26.591999
135.080002 56.063999
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173.498001 560.622009
179.069 46.965
181.085007 45.019001
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233.153 73.192001
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716.588989 15.791
END IONS
BEGIN IONS
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PEPMASS=1042.58899
CHARGE=1
COLLISION_ENERGY=0.0
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95.075996 67.361
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123.080002 102.801003
135.080002 84.405998
165.091003 215.707993
173.496994 159.481995
179.070007 1668.406006
181.085007 54.596001
233.153 741.643005
246.147995 4.488
247.132004 567.192017
301.143005 4.107
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460.912994 0.481
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773.590027 3.698
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884.789978 0.231
END IONS
BEGIN IONS
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PEPMASS=1045.52698
CHARGE=1
COLLISION_ENERGY=0.0
90.115997 20.763
92.193001 21.929001
117.564003 24.479
173.498993 787.060974
293.502991 22.336
510.428009 23.063999
557.046997 23.584999
585.817993 23.504999
677.15802 25.881001
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END IONS
BEGIN IONS
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PEPMASS=1045.59802
CHARGE=0
COLLISION_ENERGY=0.0
91.054001 11.032
95.07 16.969999
121.064003 25.804001
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165.089996 30.388
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BEGIN IONS
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PEPMASS=1047.54297
CHARGE=1
COLLISION_ENERGY=0.0
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102.098 7.945
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382.138 24.299999
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END IONS
BEGIN IONS
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PEPMASS=1051.57605
CHARGE=1
COLLISION_ENERGY=0.0
83.602997 3.098
90.085999 2.703
100.93 2.459
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289.140015 45.991001
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384.153992 4.394
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END IONS
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PEPMASS=1063.51697
CHARGE=1
COLLISION_ENERGY=0.0
87.657997 7.254
88.477997 12.51
114.501999 10.479
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166.429001 12.244
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285.109985 3.893
392.174988 4.372
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510.151001 10.804
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551.244019 1917.70105
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689.799011 5.882
780.059998 5.363
END IONS
BEGIN IONS
SCANS=1282
PEPMASS=1065.55396
CHARGE=1
COLLISION_ENERGY=0.0
97.382004 8.589
148.722 61.962002
173.494995 302.791992
201.052994 20.202
203.069 65.626999
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285.112 61.653999
287.127014 29.218
289.141998 38.719002
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400.153015 9.09
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END IONS
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CHARGE=1
COLLISION_ENERGY=0.0
87.405998 34.018002
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135.080994 41.193001
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155.056 50.695
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714.021973 40.902
END IONS
BEGIN IONS
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PEPMASS=1070.61902
CHARGE=1
COLLISION_ENERGY=0.0
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233.153 71.231003
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PEPMASS=1077.55396
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COLLISION_ENERGY=0.0
85.223 5.939
85.889 7.121
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315.121002 11.1
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END IONS
BEGIN IONS
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PEPMASS=1079.53406
CHARGE=1
COLLISION_ENERGY=0.0
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PEPMASS=1079.75098
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COLLISION_ENERGY=0.0
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684.10199 10.839
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PEPMASS=1086.55298
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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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nf_output/clustering/clustersummary.tsv 0000644 0000000 0000000 00000175155 14616264105 017636 0 ustar root root cluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean
1 1 155.07 1 155.07 1429790.0 2.5601
2 1 165.055 0 165.055 11954500.0 3.4620666666666664
3 1 165.091 1 165.091 2473890.0 3.692266666666667
4 1 167.034 0 167.034 4584140.0 3.452
5 1 169.049 1 169.049 24961500.0 3.500916666666667
6 1 170.118 1 170.118 2139080.0 2.50255
7 1 173.498 0 173.498 10247000.0 5.625983333333334
8 1 173.498 0 173.498 2423700.0 10.465916666666667
9 1 173.498 0 173.498 4382830.0 6.225216666666666
10 1 173.498 0 173.498 5485620.0 7.0592999999999995
11 1 175.039 1 175.039 1484430.0 3.11785
12 1 177.052 0 177.052 2395600.0 2.6388833333333332
13 1 177.055 1 177.055 79889000.0 4.7608500000000005
14 1 177.091 0 177.091 3028890.0 6.0684
15 1 179.07 0 179.07 4289610.0 1.9718666666666667
16 1 179.07 1 179.07 7954740.0 6.015333333333333
17 1 179.07 1 179.07 33878800.0 10.419649999999999
18 1 180.066 0 180.066 10145400.0 1.9380666666666668
19 1 180.074 0 180.074 670601000.0 5.4358
20 1 181.086 1 181.086 2127420.0 1.9218166666666667
21 1 182.962 0 182.962 4314640.0 1.046835
22 1 185.081 1 185.081 1431190.0 1.4884716666666666
23 1 189.055 1 189.055 62755700.0 4.764966666666667
24 1 189.055 1 189.055 1449790.0 2.3557166666666665
25 1 191.07 1 191.07 3418470.0 3.6971333333333334
26 1 191.07 1 191.07 1791220.0 3.3013
27 1 191.107 1 191.107 2741440.0 3.9370833333333333
28 1 385.093 2 193.046 2911290.0 3.05095
29 1 193.05 0 193.05 2417590.0 2.7761833333333334
30 1 193.05 1 193.05 150748000.0 4.7555
31 1 193.05 1 193.05 3520780.0 9.420516666666666
32 1 193.086 1 193.086 2028050.0 2.8552666666666666
33 1 194.081 0 194.081 11949300.0 5.856166666666667
34 1 195.029 0 195.029 7936170.0 3.450083333333333
35 1 195.065 1 195.065 12232300.0 2.794033333333333
36 1 200.972 1 200.972 5083500.0 1.042915
37 1 405.133 2 203.066 5548040.0 3.6170833333333334
38 1 205.05 1 205.05 29149800.0 4.7744
39 1 205.05 1 205.05 1920790.0 3.1523666666666665
40 1 205.122 1 205.122 5241700.0 5.0635
41 1 206.081 1 206.081 1626770.0 5.8649000000000004
42 1 207.065 0 207.065 4493990.0 5.06895
43 1 207.174 1 207.174 1716930.0 5.72755
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963 1 547.327 1 547.327 30138200.0 5.36835
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989 1 555.293 1 555.293 2577660.0 7.24815
990 1 555.293 1 555.293 53478500.0 5.36325
991 1 556.328 1 556.328 1712870.0 10.19345
992 1 556.364 1 556.364 1913700.0 7.69005
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994 1 557.346 1 557.346 2752950.0 9.628833333333334
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1007 1 562.411 0 562.411 2788700.0 10.382783333333332
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1061 1 583.275 1 583.275 14380600.0 4.982583333333333
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1107 1 615.46 1 615.46 1598620.0 10.94345
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nf_output/clustering/featuretable_reformatted_precursorintensity.csv 0000644 0000000 0000000 00000136071 14616264126 025625 0 ustar root root row ID,row m/z,row retention time,specs_ms.mgf Peak area
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8,173.498,10.465916666666669,2423700.0
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nf_resume_cmd.sh 0000644 0000000 0000000 00000001173 14616260244 012725 0 ustar root root nextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_parameters.yaml -w /data/nf_data/server/nf_work/3232258d36124077b4dc3e017a8103d6 -with-report /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/3232258d36124077b4dc3e017a8103d6/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/3232258d36124077b4dc3e017a8103d6 -c /app/launchserver/nextflow.config submission_parameters.yaml 0000644 0000000 0000000 00000001442 14616260244 015064 0 ustar root root create_time: 2024-05-06 15:57:12 PDT-0700
description: Test dataset
fragment_tolerance: '0.5'
input_libraries: LIBRARYLOCATION/LC/LIBRARY
input_spectra: USERUPLOAD/Xianghu/Corteva_dataset/specs_ms.mgf
library_analog_search: '0'
library_min_cosine: '0.7'
library_min_matched_peaks: '6'
library_topk: '1'
massql_filter: None
metadata_filename: ''
metadata_per_file_grouping: 'No'
min_cluster_size: '0'
min_peak_intensity: '0.0'
networking_max_shift: '1999'
networking_min_cosine: '0.5'
networking_min_matched_peaks: '4'
pm_tolerance: '2.0'
precursor_filter: 'yes'
redu_metadata_integration: 'No'
task: 3232258d36124077b4dc3e017a8103d6
topology_maxcomponent: '100'
topology_topk: '10'
usi: ''
window_filter: 'yes'
workflow_version: SERVER:0.1.2;WORKFLOW:0.5.11
workflowname: classical_networking_workflow
workflowdisplay.yaml 0000644 0000000 0000000 00000027221 14616260244 013711 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:GNPS2:TASK-[task]-nf_output/networking/network.graphml
- usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf
- name: Visualize Network w/ Singletons in Browser
displayname: Visualize Full Network w/ Singletons in Browser
viewname: visualizefullsingletonnetwork
displaytype: linkout
parameters:
baseurl: /dashboards/networkviewer
urlparam:
- usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network_singletons.graphml
- usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf
- name: Export Network in Cytoscape
displayname: Export Network in Cytoscape
viewname: visualizecytoscape
displaytype: linkout
parameters:
baseurl: https://cytoscape.gnps2.org/process
urlparam:
- task:[task]
- name: Export Network in Cytoscape with Singletons
displayname: Export Network in Cytoscape with Singletons
viewname: visualizecytoscapesingleton
displaytype: linkout
parameters:
baseurl: https://cytoscape.gnps2.org/process
urlparam:
- task:[task]
- override_path:nf_output/networking/network_singletons.graphml
- name: section
displayname: Downstream Analysis
viewname: section
displaytype: section
- name: Downstream Analysis - Run Transitive Alignments
displayname: Downstream Analysis - Run Transitive Alignments
viewname: downstreamtransitive
displaytype: linkout
parameters:
baseurl: /workflowinput
urlparam:
- workflowname:Transitive_alignment_workflow
hashparam:
- input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml
- input_pairs:TASKLOCATION/[task]/nf_output/networking/merged_pairs.tsv
- input_spectra:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf
- description:Downstream from [task] Classical Molecular Networking
- name: Downstream Analysis - Overlay Custom Network
displayname: Downstream Analysis - Overlay Custom Network
viewname: downstreamoverlay
displaytype: linkout
parameters:
baseurl: /workflowinput
urlparam:
- workflowname:gnps2_network_overlay_workflow
hashparam:
- input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml
- input_mgf:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf
- description:Downstream from [task] Classical Molecular Networking
- name: Downstream Analysis - Feature Augment Network
displayname: Downstream Analysis - Feature Augment Network
viewname: downstreamfeatureaugment
displaytype: linkout
parameters:
baseurl: /workflowinput
urlparam:
- workflowname:feature_augmentation_workflow
hashparam:
- input_features:TASKLOCATION/[task]/nf_output/clustering/featuretable_reformatted_presence.csv
- input_spectra:TASKLOCATION/[task]/input_spectra
- description:Downstream from [task] Classical Molecular Networking
- name: section
displayname: Download Network Files
viewname: section
displaytype: section
- name: Download Network GraphML
displayname: Download Network GraphML
viewname: graphml
displaytype: download
parameters:
filename: nf_output/networking/network.graphml
- name: Download Network with Singletons GraphML
displayname: Download Network with Singletons GraphML
viewname: graphmlsingletons
displaytype: download
parameters:
filename: nf_output/networking/network_singletons.graphml
- name: Download Consensus MS/MS MGF
displayname: Download Consensus MS/MS MGF
viewname: specms
displaytype: download
parameters:
filename: nf_output/clustering/specs_ms.mgf
- name: Download Merged Metadata File
displayname: Download Merged Metadata File
viewname: metadatadownload
displaytype: download
parameters:
filename: nf_output/metadata/merged_metadata.tsv