flow_filelinking.yaml 0000644 0000000 0000000 00000000701 14701257227 013767 0 ustar root root - parameter: input_spectra
target: input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf
- parameter: input_spectra
target: input_spectra/240807_pos_gutmls_working.mgf
- parameter: input_spectra
target: input_spectra/240807_pos_phytomls_working.mgf
- parameter: input_libraries
target: input_libraries/240820_posGlcA_standards_single_adduct_v2.mgf
- parameter: input_libraries
target: input_libraries/240807_pos_phytomls_working.mgf
input_libraries/ 0000755 0000000 0000000 00000000000 14701257227 012756 5 ustar root root input_libraries/240820_posGlcA_standards_single_adduct_v2.mgf 0000777 0000000 0000000 00000000000 14701257227 042651 2/data/nf_data/useruploads/nrb5391/myLibs/240820_posGlcA_standards_single_adduct_v2.mgf ustar root root input_libraries/240807_pos_phytomls_working.mgf 0000777 0000000 0000000 00000000000 14701257227 035705 2/data/nf_data/useruploads/nrb5391/myLibs/240807_pos_phytomls_working.mgf ustar root root input_spectra/ 0000755 0000000 0000000 00000000000 14701257227 012443 5 ustar root root input_spectra/240807_pos_gutmls_working.mgf 0000777 0000000 0000000 00000000000 14701257227 034462 2/data/nf_data/useruploads/nrb5391/myLibs/240807_pos_gutmls_working.mgf ustar root root input_spectra/240807_pos_phytomls_working.mgf 0000777 0000000 0000000 00000000000 14701257227 035372 2/data/nf_data/useruploads/nrb5391/myLibs/240807_pos_phytomls_working.mgf ustar root root input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 0000777 0000000 0000000 00000000000 14701257227 042336 2/data/nf_data/useruploads/nrb5391/myLibs/240820_posGlcA_standards_single_adduct_v2.mgf ustar root root job_dag.html 0000644 0000000 0000000 00000023143 14701261021 012024 0 ustar root root
Nextflow Cytoscape.js with Dagre
Nextflow Cytoscape.js with Dagre
job_parameters.yaml 0000644 0000000 0000000 00000002266 14701257227 013452 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: bf9e78402ce04ef39980605e94869fb6
OMETAUSER: nrb5391
create_time: 2024-10-08 09:32:22 PDT-0700
description: pos_GlcA_IROA_libs
fragment_tolerance: '0.005'
input_libraries: /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/input_libraries
input_spectra: /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/input_spectra
library_analog_search: '0'
library_min_cosine: '0.7'
library_min_matched_peaks: '4'
library_topk: '1'
massql_filter: None
metadata_filename: NO_FILE
metadata_per_file_grouping: 'Yes'
min_cluster_size: '0'
min_peak_intensity: '0.0'
networking_max_shift: '1999'
networking_min_cosine: '0.25'
networking_min_matched_peaks: '3'
pm_tolerance: '0.002'
precursor_filter: 'no'
publishdir: /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6
redu_metadata_integration: 'No'
task: bf9e78402ce04ef39980605e94869fb6
topology_maxcomponent: '25'
topology_topk: '5'
usi: ''
window_filter: 'no'
workflow_version: SERVER:2024.09.17;WORKFLOW:2024.09.20
workflowname: classical_networking_workflow
job_report.html 0000644 0000000 0000000 00013266742 14701261020 012625 0 ustar root root
[pensive_sammet] Nextflow Workflow Report
Nextflow Report
Nextflow workflow report
[pensive_sammet]
Workflow execution completed successfully!
Run times
08-Oct-2024 16:33:01 - 08-Oct-2024 16:47:03
( duration: 14m 2s )
20 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/bf9e78402ce04ef39980605e94869fb6/job_parameters.yaml -w /data/nf_data/server/nf_work/bf9e78402ce04ef39980605e94869fb6 -with-report /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/job_dag.html -with-weblog 'http://localhost:4000/nf_weblog/bf9e78402ce04ef39980605e94869fb6' -c /app/launchserver/nextflow.config
CPU-Hours
0.2
Launch directory
/data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6
Work directory
/data/nf_data/server/nf_work/bf9e78402ce04ef39980605e94869fb6
Project directory
/app/workflows_user/classical_networking_workflow
Script name
nf_workflow.nf
Script ID
018f935c3cecb0a19008241295bcdedc
Workflow session
5ae155b5-e47d-48c5-9063-8872bbfc0d4c
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 00000767215 14701261021 013116 0 ustar root root
Processes execution timeline
Launch time:
Elapsed time:
Legend: job wall time / memory usage (RAM)
metadata_filename/ 0000755 0000000 0000000 00000000000 14701257227 013203 5 ustar root root nextflow_stdout.log 0000644 0000000 0000000 00000200065 14701261024 013527 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` [pensive_sammet] - revision: 018f935c3c
[- ] process > prepInputFiles -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary -
[- ] process > librarygetGNPSAnnotations -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary -
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary -
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary -
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary -
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > createMetadataFile -
[- ] process > calculateGroupings -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary -
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > createMetadataFile -
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary -
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > createMetadataFile -
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > prepInputFiles -
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary -
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > createMetadataFile -
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
[- ] process > prepInputFiles [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary [ 0%] 0 of 2
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > createMetadataFile -
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
[- ] process > prepInputFiles [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[- ] process > summaryLibrary [ 0%] 0 of 2
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > createMetadataFile [ 0%] 0 of 1
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
[- ] process > prepInputFiles [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[ab/b8b60d] process > summaryLibrary (2) [ 0%] 0 of 2
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > createMetadataFile [ 0%] 0 of 1
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (1)
[- ] process > prepInputFiles [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [ 0%] 0 of 2
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > createMetadataFile [ 0%] 0 of 1
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (2)
[ca/876021] process > prepInputFiles (1) [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [ 0%] 0 of 2
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[- ] process > createMetadataFile [ 0%] 0 of 1
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (4)
[ca/876021] process > prepInputFiles (1) [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [ 0%] 0 of 2
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [ 0%] 0 of 1
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (4)
[ca/876021] process > prepInputFiles (1) [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [ 0%] 0 of 2
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [ 0%] 0 of 1
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (4)
[ca/876021] process > prepInputFiles (1) [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [ 0%] 0 of 2
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (4)
[ca/876021] process > prepInputFiles (1) [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[ab/b8b60d] process > summaryLibrary (2) [ 50%] 1 of 2
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (4)
[ca/876021] process > prepInputFiles (1) [ 0%] 0 of 1
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (4)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[- ] process > filesummary -
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (4)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[- ] process > filesummary [ 0%] 0 of 1
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (4)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (5)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[- ] process > mscluster -
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (6)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [ 0%] 0 of 1
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (6)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [ 0%] 0 of 1
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable -
[- ] process > PrepareForModiFinder -
executor > local (6)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[- ] process > calculateGroupings -
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[- ] process > createFeatureTable [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (7)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[- ] process > calculateGroupings [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (8)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams -
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (8)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[- ] process > librarySearchData -
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams [ 0%] 0 of 1
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (8)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[- ] process > librarySearchData [ 0%] 0 of 2
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[- ] process > networkingGNPSPrepParams [ 0%] 0 of 1
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (10)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [ 0%] 0 of 2
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (11)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[4f/01e157] process > librarySearchData (2) [ 0%] 0 of 2
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (11)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[4f/01e157] process > librarySearchData (2) [ 0%] 0 of 2
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [ 0%] 0 of 1
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (11)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[4f/01e157] process > librarySearchData (2) [ 0%] 0 of 2
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[- ] process > calculatePairs -
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (11)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[4f/01e157] process > librarySearchData (2) [ 0%] 0 of 2
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[- ] process > calculatePairs [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (12)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [ 0%] 0 of 1
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[4f/01e157] process > librarySearchData (2) [ 0%] 0 of 2
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (12)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[4f/01e157] process > librarySearchData (2) [ 0%] 0 of 2
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (12)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[4f/01e157] process > librarySearchData (2) [ 50%] 1 of 2
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (12)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[- ] process > librarymergeResults -
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (12)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[- ] process > librarymergeResults [ 0%] 0 of 1
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (13)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [ 0%] 0 of 1
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [ 0%] 0 of 1
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (13)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [ 0%] 0 of 1
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [ 0%] 0 of 1
[- ] process > PrepareForModiFinder -
executor > local (13)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [ 0%] 0 of 1
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[- ] process > filterNetwork -
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder -
executor > local (13)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [ 0%] 0 of 1
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[- ] process > filterNetwork [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder -
executor > local (14)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [ 0%] 0 of 1
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [ 0%] 0 of 1
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder -
executor > local (14)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [ 0%] 0 of 1
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder -
executor > local (14)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations -
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder -
executor > local (15)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[- ] process > librarygetGNPSAnnotations [ 0%] 0 of 1
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder -
executor > local (15)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [ 0%] 0 of 1
[- ] process > enrichNetworkEdges -
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder -
executor > local (15)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[- ] process > enrichNetworkEdges [ 0%] 0 of 1
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder -
executor > local (16)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [ 0%] 0 of 1
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder -
executor > local (16)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [ 0%] 0 of 1
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder -
executor > local (16)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary -
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder -
executor > local (16)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[- ] process > enrichClusterSummary [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[- ] process > PrepareForModiFinder [ 0%] 0 of 1
executor > local (18)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[49/ea4ba7] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[9d/2f823e] process > PrepareForModiFinder (1) [ 0%] 0 of 1
executor > local (18)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[49/ea4ba7] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[9d/2f823e] process > PrepareForModiFinder (1) [ 0%] 0 of 1
executor > local (18)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[49/ea4ba7] process > enrichClusterSummary (1) [ 0%] 0 of 1
[- ] process > createNetworkGraphML -
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[9d/2f823e] process > PrepareForModiFinder (1) [100%] 1 of 1 ✔
executor > local (18)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[49/ea4ba7] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[- ] process > createNetworkGraphML [ 0%] 0 of 1
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[9d/2f823e] process > PrepareForModiFinder (1) [100%] 1 of 1 ✔
executor > local (19)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[49/ea4ba7] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[dc/e43975] process > createNetworkGraphML (1) [ 0%] 0 of 1
[- ] process > splitNetworkComponents -
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[9d/2f823e] process > PrepareForModiFinder (1) [100%] 1 of 1 ✔
executor > local (19)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[49/ea4ba7] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[dc/e43975] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[- ] process > splitNetworkComponents [ 0%] 0 of 1
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[9d/2f823e] process > PrepareForModiFinder (1) [100%] 1 of 1 ✔
executor > local (20)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[49/ea4ba7] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[dc/e43975] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[21/b09c99] process > splitNetworkComponents (1) [ 0%] 0 of 1
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[9d/2f823e] process > PrepareForModiFinder (1) [100%] 1 of 1 ✔
executor > local (20)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[49/ea4ba7] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[dc/e43975] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[21/b09c99] process > splitNetworkComponents (1) [100%] 1 of 1 ✔
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[9d/2f823e] process > PrepareForModiFinder (1) [100%] 1 of 1 ✔
executor > local (20)
[ca/876021] process > prepInputFiles (1) [100%] 1 of 1 ✔
[6f/e3d49f] process > filesummary (1) [100%] 1 of 1 ✔
[5e/cb8f41] process > mscluster (1) [100%] 1 of 1 ✔
[ab/6e00b8] process > librarySearchData (1) [100%] 2 of 2 ✔
[ee/15ee1c] process > librarymergeResults [100%] 1 of 1 ✔
[22/e0bf17] process > summaryLibrary (1) [100%] 2 of 2 ✔
[74/ee91d9] process > librarygetGNPSAnnotations (1) [100%] 1 of 1 ✔
[46/448b32] process > networkingGNPSPrepParams (1) [100%] 1 of 1 ✔
[55/605222] process > calculatePairs (1) [100%] 1 of 1 ✔
[61/cee73e] process > filterNetwork (1) [100%] 1 of 1 ✔
[b4/6144db] process > enrichNetworkEdges (1) [100%] 1 of 1 ✔
[f8/8c3840] process > createMetadataFile (1) [100%] 1 of 1 ✔
[b2/9c4ead] process > calculateGroupings (1) [100%] 1 of 1 ✔
[49/ea4ba7] process > enrichClusterSummary (1) [100%] 1 of 1 ✔
[dc/e43975] process > createNetworkGraphML (1) [100%] 1 of 1 ✔
[21/b09c99] process > splitNetworkComponents (1) [100%] 1 of 1 ✔
[33/bbf178] process > createFeatureTable (1) [100%] 1 of 1 ✔
[9d/2f823e] process > PrepareForModiFinder (1) [100%] 1 of 1 ✔
Completed at: 08-Oct-2024 16:47:14
Duration : 14m 8s
CPU hours : 0.2
Succeeded : 20
nf_cmd.sh 0000644 0000000 0000000 00000001163 14701257227 011346 0 ustar root root nextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/job_parameters.yaml -w /data/nf_data/server/nf_work/bf9e78402ce04ef39980605e94869fb6 -with-report /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/job_dag.html -with-weblog http://localhost:4000/nf_weblog/bf9e78402ce04ef39980605e94869fb6 -c /app/launchserver/nextflow.config nf_output/ 0000755 0000000 0000000 00000000000 14701260723 011601 5 ustar root root nf_output/library/ 0000755 0000000 0000000 00000000000 14701260705 013245 5 ustar root root nf_output/library/merged_results_with_gnps.tsv 0000644 0000000 0000000 00002116303 14701260705 021117 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 LibMZ Adduct Charge Smiles INCHI INCHI_AUX Library_Class tags IonMode PI Data_Collector ExactMass CAS_Number Pubmed_ID Organism Compound_Source molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi
GNPS2-PRIVATE-88fbe96e7bc443178f4a3f0350ddf229 329 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 382685.0 0 0.0 19 0.0 611.161 1 temp/specs_ms.mgf329 1 Rutin nan nan 611.1606608800001 nan 1+ CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H30O16 IKGXIBQEEMLURG-UHFFFAOYSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-88fbe96e7bc443178f4a3f0350ddf229
GNPS2-PRIVATE-61140b5702f34187a681f3708f22b138 367 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 76663.9 0 0.0 9 0.0 431.131 1 temp/specs_ms.mgf367 1 Ginkgolide A nan nan 431.1312503479999 nan 1+ CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24O9 FPUXKXIZEIDQKW-UHFFFAOYSA-N FPUXKXIZEIDQKW Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61140b5702f34187a681f3708f22b138
GNPS2-PRIVATE-980d5c48dbcc42d48dfc315acd2e8cdd 689 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 209586.0 0 0.0 12 0.0 199.06 0 temp/specs_ms.mgf689 1 Syringic acid nan nan 199.06009942 nan 0+ COC1=CC(=CC(OC)=C1O)C(O)=O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O5 JMSVCTWVEWCHDZ-UHFFFAOYSA-N JMSVCTWVEWCHDZ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-980d5c48dbcc42d48dfc315acd2e8cdd
GNPS2-PRIVATE-5449061a7876470f97ac89d5e8e02670 370 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 130322.0 0 0.0 13 0.0 871.263 1 temp/specs_ms.mgf370 1 Ginkgolide B nan nan 871.2631119359997 nan 1+ CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24O10 SQOJOAFXDQDRGF-UHFFFAOYSA-N SQOJOAFXDQDRGF Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5449061a7876470f97ac89d5e8e02670
GNPS2-PRIVATE-573b5f7b53bc414b800490420a581b85 371 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10234.6 0 0.0 7 0.0 447.126 0 temp/specs_ms.mgf371 1 Ginkgolide B nan nan 447.12616496799984 nan 0+ CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24O10 SQOJOAFXDQDRGF-UHFFFAOYSA-N SQOJOAFXDQDRGF Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-573b5f7b53bc414b800490420a581b85
GNPS2-PRIVATE-44e93bc1173a45d1aedd514f4023a05a 372 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 167840.0 0 0.0 25 0.0 441.139 1 temp/specs_ms.mgf372 1 Ginkgolide C nan nan 441.1391375879999 nan 1+ CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24O11 AMOGMTLMADGEOQ-UHFFFAOYSA-N AMOGMTLMADGEOQ Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-44e93bc1173a45d1aedd514f4023a05a
GNPS2-PRIVATE-0272148e57be455cba57c2e19d1585b4 373 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 113356.0 0 0.0 20 0.0 903.253 1 temp/specs_ms.mgf373 1 Ginkgolide C nan nan 903.252941176 nan 1+ CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24O11 AMOGMTLMADGEOQ-UHFFFAOYSA-N AMOGMTLMADGEOQ Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0272148e57be455cba57c2e19d1585b4
GNPS2-PRIVATE-88f1b4cb74e045b5b775ebf85407aea7 374 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 32359.3 0 0.0 16 0.0 463.121 1 temp/specs_ms.mgf374 1 Ginkgolide C nan nan 463.12107958799993 nan 1+ CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24O11 AMOGMTLMADGEOQ-UHFFFAOYSA-N AMOGMTLMADGEOQ Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-88f1b4cb74e045b5b775ebf85407aea7
GNPS2-PRIVATE-e4b53755a70b4e16a8b575e6915e1e39 375 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 19537.8 0 0.0 11 0.0 479.095 1 temp/specs_ms.mgf375 1 Ginkgolide C nan nan 479.095019588 nan 1+ CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24O11 AMOGMTLMADGEOQ-UHFFFAOYSA-N AMOGMTLMADGEOQ Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e4b53755a70b4e16a8b575e6915e1e39
GNPS2-PRIVATE-6ef71286c81e49e581cd85469e627c16 376 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1436380.0 0 0.0 27 0.0 597.181 1 temp/specs_ms.mgf376 1 Eriocitrin nan nan 597.1813963239999 nan 1+ [H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1 InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H32O15 AZXIAVOSESIQNG-SCXABSQUSA-N AZXIAVOSESIQNG Benzenoids Naphthalenes Phenylnaphthalenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6ef71286c81e49e581cd85469e627c16
GNPS2-PRIVATE-3a48e916970c4113b65dae0f7dd2b630 377 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 63047.6 0 0.0 23 0.0 619.163 1 temp/specs_ms.mgf377 1 Eriocitrin nan nan 619.1633383239999 nan 1+ [H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1 InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H32O15 AZXIAVOSESIQNG-SCXABSQUSA-N AZXIAVOSESIQNG Benzenoids Naphthalenes Phenylnaphthalenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3a48e916970c4113b65dae0f7dd2b630
GNPS2-PRIVATE-fa2c1e2d5eb64d5184ad6d070842ee11 378 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27733.1 0 0.0 24 0.0 635.137 1 temp/specs_ms.mgf378 1 Eriocitrin nan nan 635.1372783239999 nan 1+ [H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1 InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H32O15 AZXIAVOSESIQNG-SCXABSQUSA-N AZXIAVOSESIQNG Benzenoids Naphthalenes Phenylnaphthalenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fa2c1e2d5eb64d5184ad6d070842ee11
GNPS2-PRIVATE-77fb55fa118b4051a4b11683a58ef611 379 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 29679.7 0 0.0 14 0.0 295.189 1 temp/specs_ms.mgf379 1 Tetramethylpyrazine nan nan 295.189314768 nan 1+ CC1=NC(C)=C(C)N=C1C InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H12N2 FINHMKGKINIASC-UHFFFAOYSA-N FINHMKGKINIASC Organoheterocyclic compounds Diazines Pyrazines Tetramate alkaloids|Peptide alkaloids Pyrazine and Piperazine alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-77fb55fa118b4051a4b11683a58ef611
GNPS2-PRIVATE-7ea8ada26bfe48b899e91b76d13a7630 380 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17275800.0 0 0.0 11 0.0 265.118 1 temp/specs_ms.mgf380 1 Phenylacetylglutamine nan nan 265.118282992 nan 1+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7ea8ada26bfe48b899e91b76d13a7630
GNPS2-PRIVATE-c0408dadb258485a98e6d75f681dbcf3 381 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 156714.0 0 0.0 8 0.0 247.107 0 temp/specs_ms.mgf381 1 Phenylacetylglutamine nan nan 247.107166992 nan 0+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c0408dadb258485a98e6d75f681dbcf3
GNPS2-PRIVATE-74bbc0807d834f198d2675ecd7b66be5 382 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 104084.0 0 0.0 15 0.0 551.211 1 temp/specs_ms.mgf382 1 Phenylacetylglutamine nan nan 551.211231984 nan 1+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-74bbc0807d834f198d2675ecd7b66be5
GNPS2-PRIVATE-ce43dd8dcdcf4303ae76d40f7423b915 384 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20164.3 0 0.0 11 0.0 529.229 1 temp/specs_ms.mgf384 1 Phenylacetylglutamine nan nan 529.229289984 nan 1+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ce43dd8dcdcf4303ae76d40f7423b915
GNPS2-PRIVATE-2d71efa31d5d403fa45dce4454bdfd4e 385 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 25795.2 0 0.0 12 0.0 303.074 1 temp/specs_ms.mgf385 1 Phenylacetylglutamine nan nan 303.074164992 nan 1+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2d71efa31d5d403fa45dce4454bdfd4e
GNPS2-PRIVATE-d49de2007fed43dfbb6fc0ebc78ae6eb 687 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21036.3 0 0.0 11 0.0 232.037 1 temp/specs_ms.mgf687 1 Phenylacetylglycine nan nan 232.037051212 nan 1+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d49de2007fed43dfbb6fc0ebc78ae6eb
GNPS2-PRIVATE-c17cd225be0741d8a367bf0b9610b34f 368 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13157.7 0 0.0 9 0.0 447.105 1 temp/specs_ms.mgf368 1 Ginkgolide A nan nan 447.1051903479999 nan 1+ CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24O9 FPUXKXIZEIDQKW-UHFFFAOYSA-N FPUXKXIZEIDQKW Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c17cd225be0741d8a367bf0b9610b34f
GNPS2-PRIVATE-53f239a7f8e04b0e90ead1a4f0623846 366 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 775879.0 0 0.0 11 0.0 839.273 1 temp/specs_ms.mgf366 1 Ginkgolide A nan nan 839.2732826959998 nan 1+ CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24O9 FPUXKXIZEIDQKW-UHFFFAOYSA-N FPUXKXIZEIDQKW Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-53f239a7f8e04b0e90ead1a4f0623846
GNPS2-PRIVATE-135c59c802ca46ef9776823f5c6530a1 692 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 222919.0 0 2.88983 8 0.000549316 190.086 1 temp/specs_ms.mgf692 1 Methyl 3-indolyacetate nan nan 190.086254592 nan 1+ COC(=O)CC1=CNC2=C1C=CC=C2 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H11NO2 KTHADMDGDNYQRX-UHFFFAOYSA-N KTHADMDGDNYQRX Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-135c59c802ca46ef9776823f5c6530a1
GNPS2-PRIVATE-17f752a7e7eb4916930e974a7d392f61 365 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 422033.0 0 0.0 22 0.0 409.149 1 temp/specs_ms.mgf365 1 Ginkgolide A nan nan 409.1493083479999 nan 1+ CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24O9 FPUXKXIZEIDQKW-UHFFFAOYSA-N FPUXKXIZEIDQKW Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-17f752a7e7eb4916930e974a7d392f61
GNPS2-PRIVATE-09660e1c7a7b488abd61c1569def9f07 346 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 401901.0 0 0.0 9 0.0 205.195 1 temp/specs_ms.mgf346 1 trans-Nerolidol nan nan 205.194525452 nan 1+ CC(C)=CCCC(C)=CCCC(C)(O)C=C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H26O FQTLCLSUCSAZDY-UHFFFAOYSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-09660e1c7a7b488abd61c1569def9f07
GNPS2-PRIVATE-649ac12a505043c2b853438d75d9594c 347 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4480410.0 0 0.111681 13 3.05176e-05 273.258 1 temp/specs_ms.mgf347 1 Terpinolene nan nan 273.257677024 nan 1+ CC(C)=C1CCC(C)=CC1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H16 MOYAFQVGZZPNRA-UHFFFAOYSA-N MOYAFQVGZZPNRA Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-649ac12a505043c2b853438d75d9594c
GNPS2-PRIVATE-c84dc9145fe24d9a948499e03c678d4e 348 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 148072.0 0 0.0 28 0.0 482.121 0 temp/specs_ms.mgf348 1 Silibinin nan nan 482.1212969039999 nan 0+ COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C25H22O10 SEBFKMXJBCUCAI-UHFFFAOYSA-N SEBFKMXJBCUCAI N/A N/A N/A Lignans|Flavonoids Dihydroflavonols|Flavonolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c84dc9145fe24d9a948499e03c678d4e
GNPS2-PRIVATE-8a02d3fe15f649a98a702748c257bde4 349 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 115843.0 0 0.0 25 0.0 483.129 0 temp/specs_ms.mgf349 1 Silibinin nan nan 483.1285729039999 nan 0+ COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C25H22O10 SEBFKMXJBCUCAI-UHFFFAOYSA-N SEBFKMXJBCUCAI N/A N/A N/A Lignans|Flavonoids Dihydroflavonols|Flavonolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8a02d3fe15f649a98a702748c257bde4
GNPS2-PRIVATE-22d4877bdb0443078ec9881937f0022f 350 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 25993.6 0 0.0 14 0.0 505.111 1 temp/specs_ms.mgf350 1 Silibinin nan nan 505.1105149039999 nan 1+ COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C25H22O10 SEBFKMXJBCUCAI-UHFFFAOYSA-N SEBFKMXJBCUCAI N/A N/A N/A Lignans|Flavonoids Dihydroflavonols|Flavonolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-22d4877bdb0443078ec9881937f0022f
GNPS2-PRIVATE-73c4f964ac6d42ef98c7e049b1b1e418 351 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 309458.0 0 0.0 25 0.0 564.127 0 temp/specs_ms.mgf351 1 Theaflavin nan nan 564.1267762079999 nan 0+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C29H24O12 IPMYMEWFZKHGAX-ZKSIBHASSA-N IPMYMEWFZKHGAX Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-73c4f964ac6d42ef98c7e049b1b1e418
GNPS2-PRIVATE-9b64eec47fd24da29160c0af123d252d 352 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 382475.0 0 0.0 24 0.0 565.134 1 temp/specs_ms.mgf352 1 Theaflavin nan nan 565.134052208 nan 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C29H24O12 IPMYMEWFZKHGAX-ZKSIBHASSA-N IPMYMEWFZKHGAX Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9b64eec47fd24da29160c0af123d252d
GNPS2-PRIVATE-0ca744c4bbcc46d586584b4dd8faabf3 353 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 273526.0 0 0.0 24 0.0 547.123 1 temp/specs_ms.mgf353 1 Theaflavin nan nan 547.1229362079999 nan 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C29H24O12 IPMYMEWFZKHGAX-ZKSIBHASSA-N IPMYMEWFZKHGAX Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0ca744c4bbcc46d586584b4dd8faabf3
GNPS2-PRIVATE-9bffcf361c9645a59004f26691903f88 354 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20860.6 0 0.0 10 0.0 587.116 1 temp/specs_ms.mgf354 1 Theaflavin nan nan 587.115994208 nan 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C29H24O12 IPMYMEWFZKHGAX-ZKSIBHASSA-N IPMYMEWFZKHGAX Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9bffcf361c9645a59004f26691903f88
GNPS2-PRIVATE-29d58676e07348bd866a30fc7dcc0d97 355 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 200320.0 0 0.0 24 0.0 687.286 1 temp/specs_ms.mgf355 1 Secoisolariciresinol diglucoside nan nan 687.285861392 nan 1+ COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C32H46O16 SBVBJPHMDABKJV-UHFFFAOYSA-N SBVBJPHMDABKJV N/A N/A N/A Lignans Arylnaphthalene and aryltetralin lignans|Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-29d58676e07348bd866a30fc7dcc0d97
GNPS2-PRIVATE-b6732f67f9c24c789c27a3a0af8adf98 356 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 373678.0 0 0.0 16 0.0 709.268 1 temp/specs_ms.mgf356 1 Secoisolariciresinol diglucoside nan nan 709.267803392 nan 1+ COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C32H46O16 SBVBJPHMDABKJV-UHFFFAOYSA-N SBVBJPHMDABKJV N/A N/A N/A Lignans Arylnaphthalene and aryltetralin lignans|Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b6732f67f9c24c789c27a3a0af8adf98
GNPS2-PRIVATE-8230586c758944ee9aa5144b48ba452a 357 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 24982.5 0 0.0 24 0.0 725.242 1 temp/specs_ms.mgf357 1 Secoisolariciresinol diglucoside nan nan 725.241743392 nan 1+ COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C32H46O16 SBVBJPHMDABKJV-UHFFFAOYSA-N SBVBJPHMDABKJV N/A N/A N/A Lignans Arylnaphthalene and aryltetralin lignans|Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8230586c758944ee9aa5144b48ba452a
GNPS2-PRIVATE-9844c1053f3d4395a8c8606baa865888 360 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 45867.2 0 0.0 12 0.0 227.177 1 temp/specs_ms.mgf360 1 β-Caryophyllene nan nan 227.177018768 nan 1+ [H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H24 NPNUFJAVOOONJE-GFUGXAQUSA-N NPNUFJAVOOONJE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Caryophyllane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9844c1053f3d4395a8c8606baa865888
GNPS2-PRIVATE-ac81a42b78d0431fa6707d2fa1e12b49 361 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 487102.0 0 0.0 14 0.0 273.076 1 temp/specs_ms.mgf361 1 Dihydrogenistein nan nan 273.075749484 nan 1+ OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H12O5 UQGVUYNHDKMLSE-UHFFFAOYSA-N UQGVUYNHDKMLSE Phenylpropanoids and polyketides Isoflavonoids Isoflavans Isoflavonoids Isoflavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac81a42b78d0431fa6707d2fa1e12b49
GNPS2-PRIVATE-73f64faf0c1d446bb2bb9e45511b2724 362 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 29453.0 0 0.0 14 0.0 285.221 0 temp/specs_ms.mgf362 1 Retinal nan nan 285.221291516 nan 0+ C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H28O NCYCYZXNIZJOKI-OVSJKPMPSA-N NCYCYZXNIZJOKI Lipids and lipid-like molecules Prenol lipids Retinoids Meroterpenoids|Apocarotenoids|Diterpenoids Apocarotenoids (β-)|Cyclophytane diterpenoids|Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-73f64faf0c1d446bb2bb9e45511b2724
GNPS2-PRIVATE-8ed83165e5b7416193651ca9d5f5e783 691 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 840562.0 0 0.0 8 0.0 208.097 0 temp/specs_ms.mgf691 1 Phenylpropionylglycine nan nan 208.096819276 nan 0+ OC(=O)CNC(=O)CCC1=CC=CC=C1 InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H13NO3 YEIQSAXUPKPPBN-UHFFFAOYSA-N YEIQSAXUPKPPBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8ed83165e5b7416193651ca9d5f5e783
GNPS2-PRIVATE-5dd6dfeacd214ec7802193cab547dbd2 364 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 31707.7 0 0.0 10 0.0 287.055 1 temp/specs_ms.mgf364 1 Luteolin nan nan 287.05501404 nan 1+ OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O6 IQPNAANSBPBGFQ-UHFFFAOYSA-N IQPNAANSBPBGFQ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5dd6dfeacd214ec7802193cab547dbd2
GNPS2-PRIVATE-02fe9ae34af2421ca0fcda8fc0f39567 686 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3392.78 0 0.0 6 0.0 387.155 1 temp/specs_ms.mgf686 1 Phenylacetylglycine nan nan 387.155062424 nan 1+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-02fe9ae34af2421ca0fcda8fc0f39567
GNPS2-PRIVATE-a88d2d225944490dade422603f6bfbfa 685 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4363.5 0 0.0 10 0.0 216.063 1 temp/specs_ms.mgf685 1 Phenylacetylglycine nan nan 216.063111212 nan 1+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a88d2d225944490dade422603f6bfbfa
GNPS2-PRIVATE-281d9f2888514b318f5dd6c8d81f9dd0 390 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 175864.0 0 0.0 14 0.0 307.081 1 temp/specs_ms.mgf390 1 (+)-Gallocatechin nan nan 307.081228788 nan 1+ O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O7 XMOCLSLCDHWDHP-SWLSCSKDSA-N XMOCLSLCDHWDHP Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-281d9f2888514b318f5dd6c8d81f9dd0
GNPS2-PRIVATE-4face8572b134194b5e4b7702f71436d 684 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 251226.0 0 0.0 19 0.0 409.137 0 temp/specs_ms.mgf684 1 Phenylacetylglycine nan nan 409.137004424 nan 0+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4face8572b134194b5e4b7702f71436d
GNPS2-PRIVATE-135c59c802ca46ef9776823f5c6530a1 681 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 222919.0 0 0.0 8 0.0 190.086 1 temp/specs_ms.mgf681 1 Methyl 3-indolyacetate nan nan 190.086254592 nan 1+ COC(=O)CC1=CNC2=C1C=CC=C2 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H11NO2 KTHADMDGDNYQRX-UHFFFAOYSA-N KTHADMDGDNYQRX Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-135c59c802ca46ef9776823f5c6530a1
GNPS2-PRIVATE-a6da226485d745679ae12df2a7f20ad3 420 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2534870.0 0 0.0 8 0.0 178.053 1 temp/specs_ms.mgf420 1 (R)C(S)S-Alliin nan nan 178.053240212 nan 1+ NC(CS(=O)CC=C)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H11NO3S XUHLIQGRKRUKPH-UHFFFAOYSA-N XUHLIQGRKRUKPH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a6da226485d745679ae12df2a7f20ad3
GNPS2-PRIVATE-1edceaad0be9403ea126d5d44394cf63 421 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 72551.1 0 0.0 14 0.0 377.081 1 temp/specs_ms.mgf421 1 (R)C(S)S-Alliin nan nan 377.081146424 nan 1+ NC(CS(=O)CC=C)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H11NO3S XUHLIQGRKRUKPH-UHFFFAOYSA-N XUHLIQGRKRUKPH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1edceaad0be9403ea126d5d44394cf63
GNPS2-PRIVATE-fe5b372e73b14feaac14e17618d862e1 422 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 385025.0 0 0.0 10 0.0 200.035 0 temp/specs_ms.mgf422 1 (R)C(S)S-Alliin nan nan 200.035182212 nan 0+ NC(CS(=O)CC=C)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H11NO3S XUHLIQGRKRUKPH-UHFFFAOYSA-N XUHLIQGRKRUKPH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fe5b372e73b14feaac14e17618d862e1
GNPS2-PRIVATE-63d0264b65644ca7a370efe6b7bfe0ea 423 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 30482.9 0 0.0 8 0.0 355.099 1 temp/specs_ms.mgf423 1 (R)C(S)S-Alliin nan nan 355.099204424 nan 1+ NC(CS(=O)CC=C)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H11NO3S XUHLIQGRKRUKPH-UHFFFAOYSA-N XUHLIQGRKRUKPH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-63d0264b65644ca7a370efe6b7bfe0ea
GNPS2-PRIVATE-c2cd46af5ce24c79ba62c73aee9ab06a 424 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1040810.0 0 0.0 12 0.0 232.118 1 temp/specs_ms.mgf424 1 Suberylglycine nan nan 232.117948644 nan 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c2cd46af5ce24c79ba62c73aee9ab06a
GNPS2-PRIVATE-6f858232932543b8b6ee200fa0b6c832 426 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 204945.0 0 0.0 12 0.0 485.211 1 temp/specs_ms.mgf426 1 Suberylglycine nan nan 485.210563288 nan 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6f858232932543b8b6ee200fa0b6c832
GNPS2-PRIVATE-be04d8009c6f4e16b2e74fa86e5e56f9 427 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 53509.3 0 0.0 12 0.0 254.1 1 temp/specs_ms.mgf427 1 Suberylglycine nan nan 254.099890644 nan 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-be04d8009c6f4e16b2e74fa86e5e56f9
GNPS2-PRIVATE-13ba7ce633724ec3a3f3f13d1c328551 428 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 94839.4 0 0.0 10 0.0 196.097 1 temp/specs_ms.mgf428 1 Suberylglycine nan nan 196.096808644 nan 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-13ba7ce633724ec3a3f3f13d1c328551
GNPS2-PRIVATE-6a5068c8057040cf8335d5a1321aef15 429 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20657.6 0 0.0 12 0.0 463.229 1 temp/specs_ms.mgf429 1 Suberylglycine nan nan 463.228621288 nan 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6a5068c8057040cf8335d5a1321aef15
GNPS2-PRIVATE-3310c80cf02d49ed9f79dc94cbc0de16 430 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 59424.2 0 0.0 14 0.0 270.074 1 temp/specs_ms.mgf430 1 Suberylglycine nan nan 270.073830644 nan 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3310c80cf02d49ed9f79dc94cbc0de16
GNPS2-PRIVATE-6ac2bd14680a4a0492599c3010b1674b 431 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 55194.5 0 0.0 14 0.0 360.042 1 temp/specs_ms.mgf431 1 Sinigrin nan nan 360.0417491239999 nan 1+ OC[C@H]1O[C@@H](S\C(=N\OS(O)(=O)=O)CC=C)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H17NO9S2 PHZOWSSBXJXFOR-PTGZALFTSA-N PHZOWSSBXJXFOR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Amino acid glycosides Glucosinolates Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6ac2bd14680a4a0492599c3010b1674b
GNPS2-PRIVATE-c6f8e9e28fda4383a68edadc3f9a9ef0 432 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 35527.4 0 0.0 10 0.0 156.99 1 temp/specs_ms.mgf432 1 2-Methylmalonic acid nan nan 156.989766672 nan 1+ CC(C(O)=O)C(O)=O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N ZIYVHBGGAOATLY Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6f8e9e28fda4383a68edadc3f9a9ef0
GNPS2-PRIVATE-f0ac64dbece04f6f8fe567c044d19746 680 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 173790.0 0 0.0 10 0.0 189.079 0 temp/specs_ms.mgf680 1 Methyl 3-indolyacetate nan nan 189.078978592 nan 0+ COC(=O)CC1=CNC2=C1C=CC=C2 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H11NO2 KTHADMDGDNYQRX-UHFFFAOYSA-N KTHADMDGDNYQRX Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f0ac64dbece04f6f8fe567c044d19746
GNPS2-PRIVATE-65ad2214da514e32ad4e3d474c7abf96 434 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4739810.0 0 0.0 6 0.0 129.066 1 temp/specs_ms.mgf434 1 Dihydrothymine nan nan 129.065853496 nan 1+ CC1CNC(=O)NC1=O InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H8N2O2 NBAKTGXDIBVZOO-UHFFFAOYSA-N NBAKTGXDIBVZOO Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-65ad2214da514e32ad4e3d474c7abf96
GNPS2-PRIVATE-2ccc5b2dc4784b5f9d23f4f7edf32ba7 436 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17123.7 0 0.0 10 0.0 177.016 0 temp/specs_ms.mgf436 1 3,5-Dihydroxybenzoic acid nan nan 177.015826672 nan 0+ OC(=O)C1=CC(O)=CC(O)=C1 InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H6O4 UYEMGAFJOZZIFP-UHFFFAOYSA-N UYEMGAFJOZZIFP Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2ccc5b2dc4784b5f9d23f4f7edf32ba7
GNPS2-PRIVATE-1759bfefd30d4eab88dbb6ac82e6002d 437 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14248.9 0 0.0 7 0.0 163.039 1 temp/specs_ms.mgf437 1 3-(3,4-Dihydroxyphenyl)lactic acid nan nan 163.03895942 nan 1+ OC(CC1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O5 PAFLSMZLRSPALU-UHFFFAOYSA-N PAFLSMZLRSPALU N/A N/A N/A Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1759bfefd30d4eab88dbb6ac82e6002d
GNPS2-PRIVATE-c9eefc115abf44e397dbf080570c30a3 414 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 52593.8 0 0.0 13 0.0 255.157 1 temp/specs_ms.mgf414 1 2-Ethylbutyric Acid nan nan 255.156677248 nan 1+ CCC(CC)C(O)=O InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H12O2 OXQGTIUCKGYOAA-UHFFFAOYSA-N OXQGTIUCKGYOAA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c9eefc115abf44e397dbf080570c30a3
GNPS2-PRIVATE-8317d3d9192e45f194f767e5b0131dc6 413 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21441.2 0 0.0 12 0.0 271.084 1 temp/specs_ms.mgf413 1 Melatonin nan nan 271.084335752 nan 1+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8317d3d9192e45f194f767e5b0131dc6
GNPS2-PRIVATE-3275da0ec74f470e9d1c3ac43c01d368 412 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 439692.0 0 0.0 17 0.0 465.25 1 temp/specs_ms.mgf412 1 Melatonin nan nan 465.249631504 nan 1+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3275da0ec74f470e9d1c3ac43c01d368
GNPS2-PRIVATE-dee5cb3b5c6f49639097cce50c917aaa 401 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 771409.0 0 0.0 20 0.0 901.561 1 temp/specs_ms.mgf401 1 Celastrol nan nan 901.561295392 nan 1+ [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C29H38O4 KQJSQWZMSAGSHN-JJWQIEBTSA-N KQJSQWZMSAGSHN Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dee5cb3b5c6f49639097cce50c917aaa
GNPS2-PRIVATE-f8c39ec7549e4742963240b34b2b4359 394 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1391770.0 0 0.0 13 0.0 771.19 1 temp/specs_ms.mgf394 1 Casticin nan nan 771.189553072 nan 1+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f8c39ec7549e4742963240b34b2b4359
GNPS2-PRIVATE-9fc951c7178a483294f51a3a7346bf15 395 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 16431.5 0 0.0 14 0.0 397.089 1 temp/specs_ms.mgf395 1 Casticin nan nan 397.089385536 nan 1+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9fc951c7178a483294f51a3a7346bf15
GNPS2-PRIVATE-f16f9a154a06417da48792c1a6aa93c0 396 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 6521.2 0 0.0 18 0.0 413.063 1 temp/specs_ms.mgf396 1 Casticin nan nan 413.063325536 nan 1+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f16f9a154a06417da48792c1a6aa93c0
GNPS2-PRIVATE-324c280885c64e11ac1ac6d1df34cc98 397 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21964.6 0 0.0 16 0.0 787.164 1 temp/specs_ms.mgf397 1 Casticin nan nan 787.1634930719999 nan 1+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-324c280885c64e11ac1ac6d1df34cc98
GNPS2-PRIVATE-e68569f79a9a4ac3a4959821ee564703 398 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1485250.0 0 0.0 18 0.0 451.284 1 temp/specs_ms.mgf398 1 Celastrol nan nan 451.2842856959999 nan 1+ [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C29H38O4 KQJSQWZMSAGSHN-JJWQIEBTSA-N KQJSQWZMSAGSHN Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e68569f79a9a4ac3a4959821ee564703
GNPS2-PRIVATE-58e36870e1f443f5995f079169939f9d 399 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 707269.0 0 0.0 22 0.0 923.543 1 temp/specs_ms.mgf399 1 Celastrol nan nan 923.543237392 nan 1+ [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C29H38O4 KQJSQWZMSAGSHN-JJWQIEBTSA-N KQJSQWZMSAGSHN Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-58e36870e1f443f5995f079169939f9d
GNPS2-PRIVATE-7ca4b6be7fdb488382b93a1d35b84fe8 400 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 56108.5 0 0.0 13 0.0 473.266 1 temp/specs_ms.mgf400 1 Celastrol nan nan 473.26622769599993 nan 1+ [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C29H38O4 KQJSQWZMSAGSHN-JJWQIEBTSA-N KQJSQWZMSAGSHN Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7ca4b6be7fdb488382b93a1d35b84fe8
GNPS2-PRIVATE-f7b6c21df4b3482a814d2b9caa5e03dd 402 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 37986.9 0 0.0 15 0.0 597.394 1 temp/specs_ms.mgf402 1 Astaxanthin nan nan 597.3938361439999 nan 1+ C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C40H52O4 MQZIGYBFDRPAKN-UWFIBFSHSA-N MQZIGYBFDRPAKN Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Carotenoids (C40) Carotenoids (C40, β-β) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f7b6c21df4b3482a814d2b9caa5e03dd
GNPS2-PRIVATE-3c40b0568b4d4a07af04b5d13e3d13b7 411 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 24940.3 0 0.0 10 0.0 255.11 1 temp/specs_ms.mgf411 1 Melatonin nan nan 255.110395752 nan 1+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3c40b0568b4d4a07af04b5d13e3d13b7
GNPS2-PRIVATE-89d9bf1a8fd54aeaa6e8a1be9c221dd8 403 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 194022.0 0 0.0 26 0.0 610.19 0 temp/specs_ms.mgf403 1 Hesperidine nan nan 610.1897703879999 nan 0+ COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O15 QUQPHWDTPGMPEX-UNZJSITISA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-89d9bf1a8fd54aeaa6e8a1be9c221dd8
GNPS2-PRIVATE-8c4537ec2cac47d6a8cd404ef550db54 404 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 107776.0 0 0.0 30 0.0 611.197 1 temp/specs_ms.mgf404 1 Hesperidine nan nan 611.197046388 nan 1+ COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O15 QUQPHWDTPGMPEX-UNZJSITISA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8c4537ec2cac47d6a8cd404ef550db54
GNPS2-PRIVATE-1bec4eb5117344c6950264fe6c2dbb84 405 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36770.8 0 0.0 11 0.0 633.179 1 temp/specs_ms.mgf405 1 Hesperidine nan nan 633.178988388 nan 1+ COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O15 QUQPHWDTPGMPEX-UNZJSITISA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1bec4eb5117344c6950264fe6c2dbb84
GNPS2-PRIVATE-b10dd8d12472490bacaa51dcd815bd06 406 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 62973.3 0 0.0 13 0.0 625.213 1 temp/specs_ms.mgf406 1 Acteoside nan nan 625.212696452 nan 1+ CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C29H36O15 FBSKJMQYURKNSU-QPJJXVBHSA-N FBSKJMQYURKNSU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylethanoids (C6-C2)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b10dd8d12472490bacaa51dcd815bd06
GNPS2-PRIVATE-8980b414fda7456589d90d12759298b1 407 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 34275.7 0 0.0 9 0.0 647.195 1 temp/specs_ms.mgf407 1 Acteoside nan nan 647.194638452 nan 1+ CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C29H36O15 FBSKJMQYURKNSU-QPJJXVBHSA-N FBSKJMQYURKNSU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylethanoids (C6-C2)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8980b414fda7456589d90d12759298b1
GNPS2-PRIVATE-88adea2234ef4c928c20d82d5e834743 409 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10033300.0 0 0.0 11 0.0 233.128 1 temp/specs_ms.mgf409 1 Melatonin nan nan 233.128453752 nan 1+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-88adea2234ef4c928c20d82d5e834743
GNPS2-PRIVATE-d68966f0d2c641f6a9b8dfdd10bfff30 410 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 93606.0 0 0.0 13 0.0 487.232 1 temp/specs_ms.mgf410 1 Melatonin nan nan 487.231573504 nan 1+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d68966f0d2c641f6a9b8dfdd10bfff30
GNPS2-PRIVATE-b6f61d97684947d9ad4036da0588ea6c 345 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17035.6 0 0.0 10 0.0 229.047 0 temp/specs_ms.mgf345 1 Scoparone nan nan 229.0471268 nan 0+ COC1=C(OC)C=C2C=CC(=O)OC2=C1 InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H10O4 GUAFOGOEJLSQBT-UHFFFAOYSA-N GUAFOGOEJLSQBT N/A N/A N/A Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b6f61d97684947d9ad4036da0588ea6c
GNPS2-PRIVATE-61809e8697cb4ff6b0319236534fbe2f 693 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10572.8 0 0.0 6 0.0 230.079 1 temp/specs_ms.mgf693 1 Phenylpropionylglycine nan nan 230.078761276 nan 1+ OC(=O)CNC(=O)CCC1=CC=CC=C1 InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H13NO3 YEIQSAXUPKPPBN-UHFFFAOYSA-N YEIQSAXUPKPPBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61809e8697cb4ff6b0319236534fbe2f
GNPS2-PRIVATE-d4a3a46296f04234aeb124d8f2ae58a7 237 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22709.2 0 0.0 13 0.0 309.052 1 temp/specs_ms.mgf237 1 Imperatorin nan nan 309.052366928 nan 1+ CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H14O4 OLOOJGVNMBJLLR-UHFFFAOYSA-N OLOOJGVNMBJLLR Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d4a3a46296f04234aeb124d8f2ae58a7
GNPS2-PRIVATE-c4ae0e1bd8534e71bd0f04dd722927d8 264 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 42063.3 0 0.0 12 0.0 581.188 1 temp/specs_ms.mgf264 1 L-N-(1H-Indol-3-ylacetyl)aspartic acid nan nan 581.187819096 nan 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c4ae0e1bd8534e71bd0f04dd722927d8
GNPS2-PRIVATE-a1da77ce544b4b569cf9e811f6ef5cd4 266 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 46332.2 0 0.0 20 0.0 619.144 1 temp/specs_ms.mgf266 1 L-N-(1H-Indol-3-ylacetyl)aspartic acid nan nan 619.143701096 nan 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a1da77ce544b4b569cf9e811f6ef5cd4
GNPS2-PRIVATE-419234054e7c450e98b4de49f9219c30 267 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 380550.0 0 0.0 16 0.0 302.079 0 temp/specs_ms.mgf267 1 Hesperetin nan nan 302.079038168 nan 0+ COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-419234054e7c450e98b4de49f9219c30
GNPS2-PRIVATE-6ee1ddd2ba5848ab9dd030a0d498794f 270 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 33354.0 0 0.0 14 0.0 393.131 1 temp/specs_ms.mgf270 1 Isoxanthohumol B nan nan 393.130856424 nan 1+ COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O6 JMHUVLCRYBTWKZ-RMKNXTFCSA-N JMHUVLCRYBTWKZ Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6ee1ddd2ba5848ab9dd030a0d498794f
GNPS2-PRIVATE-12d84b1fb4b2454482073c13f8855b89 271 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 560409.0 0 0.0 18 0.0 448.101 0 temp/specs_ms.mgf271 1 Luteolin-7-glucoside nan nan 448.1005614599999 nan 0+ OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O11 PEFNSGRTCBGNAN-QNDFHXLGSA-N PEFNSGRTCBGNAN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-12d84b1fb4b2454482073c13f8855b89
GNPS2-PRIVATE-b11bc34f8db04e669adecf2687ca8b5c 272 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2810670.0 0 0.0 19 0.0 449.108 1 temp/specs_ms.mgf272 1 Luteolin-7-glucoside nan nan 449.1078374599999 nan 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O11 PEFNSGRTCBGNAN-QNDFHXLGSA-N PEFNSGRTCBGNAN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b11bc34f8db04e669adecf2687ca8b5c
GNPS2-PRIVATE-46e627cafdc14d33beb863a2b5e15ee8 273 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 35256.4 0 0.0 10 0.0 897.208 1 temp/specs_ms.mgf273 1 Luteolin-7-glucoside nan nan 897.2083989199998 nan 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O11 PEFNSGRTCBGNAN-QNDFHXLGSA-N PEFNSGRTCBGNAN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-46e627cafdc14d33beb863a2b5e15ee8
GNPS2-PRIVATE-01303dff1f1f4b96aeb3cb524fbf564f 646 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36944.1 0 0.0 17 0.0 703.148 1 temp/specs_ms.mgf646 1 Aesculin nan nan 703.1480821839999 nan 1+ OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H16O9 XHCADAYNFIFUHF-UHFFFAOYSA-N XHCADAYNFIFUHF Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-01303dff1f1f4b96aeb3cb524fbf564f
GNPS2-PRIVATE-1b8a2ec059aa46699b6840848f795056 276 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 382839.0 0 0.0 27 0.0 957.505 1 temp/specs_ms.mgf276 1 Madecassoside nan nan 957.5048048960005 nan 1+ CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C48H78O20 BNMGUJRJUUDLHW-UHFFFAOYSA-N BNMGUJRJUUDLHW Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1b8a2ec059aa46699b6840848f795056
GNPS2-PRIVATE-db96b06ee9304953bd29f8a1f3b80c89 277 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1024440.0 0 0.0 35 0.0 997.498 1 temp/specs_ms.mgf277 1 Madecassoside nan nan 997.4978628960004 nan 1+ CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C48H78O20 BNMGUJRJUUDLHW-UHFFFAOYSA-N BNMGUJRJUUDLHW Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-db96b06ee9304953bd29f8a1f3b80c89
GNPS2-PRIVATE-62bc53e5124948f3a42619ed205695fc 706 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 730157.0 0 0.0 15 0.0 665.191 1 temp/specs_ms.mgf706 1 Sanguinarine nan nan 665.19074469618 nan 1+ C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A INVGWHRKADIJHF-UHFFFAOYSA-N INVGWHRKADIJHF Alkaloids and derivatives Benzophenanthridine alkaloids Quaternary benzophenanthridine alkaloids N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-62bc53e5124948f3a42619ed205695fc
GNPS2-PRIVATE-c2702702a670450782033edd74f05d96 282 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10855.7 0 0.0 6 0.0 161.096 0 temp/specs_ms.mgf282 1 Methyleugenol nan nan 161.095539688 nan 0+ COC1=C(OC)C=C(CC=C)C=C1 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H14O2 ZYEMGPIYFIJGTP-UHFFFAOYSA-N ZYEMGPIYFIJGTP Benzenoids Benzene and substituted derivatives Methoxybenzenes Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c2702702a670450782033edd74f05d96
GNPS2-PRIVATE-bfbd1faf7834477e8e2d8d02b8247707 283 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13492.9 0 0.0 8 0.0 225.149 1 temp/specs_ms.mgf283 1 Methyl Jasmonate nan nan 225.1485205 nan 1+ CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H20O3 GEWDNTWNSAZUDX-WQMVXFAESA-N GEWDNTWNSAZUDX Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Octadecanoids Jasmonic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bfbd1faf7834477e8e2d8d02b8247707
GNPS2-PRIVATE-ac8c2b030d3e4981bb9d5b2bfd747fbc 285 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 33872.6 0 0.0 12 0.0 271.06 1 temp/specs_ms.mgf285 1 Norizalpinin nan nan 271.06009942000003 nan 1+ OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1 InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O5 VCCRNZQBSJXYJD-UHFFFAOYSA-N VCCRNZQBSJXYJD Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac8c2b030d3e4981bb9d5b2bfd747fbc
GNPS2-PRIVATE-54832ab5f4e74dbe921743cf23758157 286 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 67210.7 0 0.0 15 0.0 286.048 0 temp/specs_ms.mgf286 1 Kaempferol nan nan 286.04773804 nan 0+ OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O6 IYRMWMYZSQPJKC-UHFFFAOYSA-N IYRMWMYZSQPJKC Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-54832ab5f4e74dbe921743cf23758157
GNPS2-PRIVATE-76e7a137ed504ab590f3413e8a9674dd 288 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 107969.0 0 0.0 17 0.0 319.045 1 temp/specs_ms.mgf288 1 Myricetin nan nan 319.04484327999995 nan 1+ OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1 InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O8 IKMDFBPHZNJCSN-UHFFFAOYSA-N IKMDFBPHZNJCSN Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-76e7a137ed504ab590f3413e8a9674dd
GNPS2-PRIVATE-d7a2006ee7704ca5b4a8f5058c4d9f4e 289 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 45438.6 0 0.0 12 0.0 354.095 0 temp/specs_ms.mgf289 1 Neochlorogenic acid nan nan 354.09508215599993 nan 0+ OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O9 CWVRJTMFETXNAD-DUXPYHPUSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d7a2006ee7704ca5b4a8f5058c4d9f4e
GNPS2-PRIVATE-daea0f03a4444a0584cdff3273f18c3a 290 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 106472.0 0 0.0 9 0.0 355.102 1 temp/specs_ms.mgf290 1 Neochlorogenic acid nan nan 355.1023581559999 nan 1+ OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O9 CWVRJTMFETXNAD-DUXPYHPUSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-daea0f03a4444a0584cdff3273f18c3a
GNPS2-PRIVATE-ae625be3614f4f619d2afaf44bb197df 265 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 51197.3 0 0.0 17 0.0 329.053 1 temp/specs_ms.mgf265 1 L-N-(1H-Indol-3-ylacetyl)aspartic acid nan nan 329.053429548 nan 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ae625be3614f4f619d2afaf44bb197df
GNPS2-PRIVATE-eb0467277b4449b48effe27d4b68949d 263 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36683.0 0 0.0 12 0.0 313.079 1 temp/specs_ms.mgf263 1 L-N-(1H-Indol-3-ylacetyl)aspartic acid nan nan 313.079489548 nan 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eb0467277b4449b48effe27d4b68949d
GNPS2-PRIVATE-299fe5d2c52a4857ac4f1be12d522230 342 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15275.6 0 0.0 9 0.0 215.031 1 temp/specs_ms.mgf342 1 Scopoletin nan nan 215.031476736 nan 1+ COC1=C(O)C=C2OC(=O)C=CC2=C1 InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H8O4 RODXRVNMMDRFIK-UHFFFAOYSA-N RODXRVNMMDRFIK Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-299fe5d2c52a4857ac4f1be12d522230
GNPS2-PRIVATE-191310e85725409095ee285789c0535d 262 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 306573.0 0 0.0 14 0.0 603.17 1 temp/specs_ms.mgf262 1 L-N-(1H-Indol-3-ylacetyl)aspartic acid nan nan 603.169761096 nan 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-191310e85725409095ee285789c0535d
GNPS2-PRIVATE-82cf918542154ce29e8664cc8dd7b4c0 241 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4368.77 0 0.0 8 0.0 317.172 1 temp/specs_ms.mgf241 1 Gingerol nan nan 317.172327312 nan 1+ CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N NLDDIKRKFXEWBK Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-82cf918542154ce29e8664cc8dd7b4c0
GNPS2-PRIVATE-633fdf3add4b4562bb266f648a69584a 243 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15711.4 0 0.0 9 0.0 333.146 1 temp/specs_ms.mgf243 1 Gingerol nan nan 333.146267312 nan 1+ CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N NLDDIKRKFXEWBK Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-633fdf3add4b4562bb266f648a69584a
GNPS2-PRIVATE-99e22e088be04ead9d997c6632a78b96 245 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 241683.0 0 0.0 26 0.0 453.336 1 temp/specs_ms.mgf245 1 Glycyrrhetinic acid nan nan 453.3357699519999 nan 1+ CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N MPDGHEJMBKOTSU Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-99e22e088be04ead9d997c6632a78b96
GNPS2-PRIVATE-ab6fdd86559446668281bd17054ee4de 246 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 876933.0 0 0.0 16 0.0 963.668 1 temp/specs_ms.mgf246 1 Glycyrrhetinic acid nan nan 963.668437904 nan 1+ CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N MPDGHEJMBKOTSU Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ab6fdd86559446668281bd17054ee4de
GNPS2-PRIVATE-b18755507f60417ab7a7345c40df1e52 247 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 28391.1 0 0.0 15 0.0 493.329 0 temp/specs_ms.mgf247 1 Glycyrrhetinic acid nan nan 493.3288279519999 nan 0+ CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N MPDGHEJMBKOTSU Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b18755507f60417ab7a7345c40df1e52
GNPS2-PRIVATE-4fb7508737b046209c8db8f33c9498b9 248 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5959970.0 0 0.0 27 0.0 941.687 1 temp/specs_ms.mgf248 1 Glycyrrhetinic acid nan nan 941.686495904 nan 1+ CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N MPDGHEJMBKOTSU Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4fb7508737b046209c8db8f33c9498b9
GNPS2-PRIVATE-4584c156cfd34764bc05906e2ad61868 249 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 274296.0 0 0.0 26 0.0 610.19 1 temp/specs_ms.mgf249 1 Hesperetin 7-neohesperidoside nan nan 610.1897703879999 nan 1+ COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O15 ARGKVCXINMKCAZ-UHFFFAOYSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4584c156cfd34764bc05906e2ad61868
GNPS2-PRIVATE-96308277eebc4d1faba242ebc59675a9 250 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 64365.2 0 0.0 27 0.0 611.197 1 temp/specs_ms.mgf250 1 Hesperetin 7-neohesperidoside nan nan 611.197046388 nan 1+ COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O15 ARGKVCXINMKCAZ-UHFFFAOYSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-96308277eebc4d1faba242ebc59675a9
GNPS2-PRIVATE-592b3eacef01472da6d12956c806c068 251 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 93900.4 0 0.0 29 0.0 593.186 1 temp/specs_ms.mgf251 1 Hesperetin 7-neohesperidoside nan nan 593.185930388 nan 1+ COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O15 ARGKVCXINMKCAZ-UHFFFAOYSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-592b3eacef01472da6d12956c806c068
GNPS2-PRIVATE-e08d991cba364354bb700d084764c44c 252 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 64316.8 0 0.0 23 0.0 633.179 1 temp/specs_ms.mgf252 1 Hesperetin 7-neohesperidoside nan nan 633.178988388 nan 1+ COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O15 ARGKVCXINMKCAZ-UHFFFAOYSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e08d991cba364354bb700d084764c44c
GNPS2-PRIVATE-03a7768448db4674ac0aa9a3bc1084d7 253 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 28518.5 0 0.0 13 0.0 649.153 1 temp/specs_ms.mgf253 1 Hesperetin 7-neohesperidoside nan nan 649.152928388 nan 1+ COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O15 ARGKVCXINMKCAZ-UHFFFAOYSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-03a7768448db4674ac0aa9a3bc1084d7
GNPS2-PRIVATE-52d842a66b3b476ab8a55f80159dd457 709 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8168140.0 0 0.0 13 0.0 767.231 1 temp/specs_ms.mgf709 1 Tangeretin nan nan 767.2310239599999 nan 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-52d842a66b3b476ab8a55f80159dd457
GNPS2-PRIVATE-812f9f9e99344bb8a7e482f7e7beaabe 255 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17134.6 0 0.0 10 0.0 367.094 1 temp/specs_ms.mgf255 1 Menadione nan nan 367.094076992 nan 1+ CC1=CC(=O)C2=CC=CC=C2C1=O InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H8O2 MJVAVZPDRWSRRC-UHFFFAOYSA-N MJVAVZPDRWSRRC Benzenoids Naphthalenes Naphthoquinones Naphthalenes Naphthoquinones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-812f9f9e99344bb8a7e482f7e7beaabe
GNPS2-PRIVATE-e770a25ba5544cc79a2bfb6a5794e24b 708 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 136057.0 0 0.0 14 0.0 355.117 1 temp/specs_ms.mgf708 1 Tangeretin nan nan 355.1170629799999 nan 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e770a25ba5544cc79a2bfb6a5794e24b
GNPS2-PRIVATE-30d6eb1996e6486987b9320988cf5002 257 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18063.3 0 0.0 10 0.0 383.068 1 temp/specs_ms.mgf257 1 Menadione nan nan 383.068016992 nan 1+ CC1=CC(=O)C2=CC=CC=C2C1=O InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H8O2 MJVAVZPDRWSRRC-UHFFFAOYSA-N MJVAVZPDRWSRRC Benzenoids Naphthalenes Naphthoquinones Naphthalenes Naphthoquinones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-30d6eb1996e6486987b9320988cf5002
GNPS2-PRIVATE-5290e5bd76e34529be77db720ce080fb 259 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 643346.0 0 0.0 15 0.0 290.09 0 temp/specs_ms.mgf259 1 L-N-(1H-Indol-3-ylacetyl)aspartic acid nan nan 290.090271548 nan 0+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5290e5bd76e34529be77db720ce080fb
GNPS2-PRIVATE-2d0f4e93b33840f7a653f5b4268a1129 260 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 443977.0 0 0.0 11 0.0 291.098 1 temp/specs_ms.mgf260 1 L-N-(1H-Indol-3-ylacetyl)aspartic acid nan nan 291.097547548 nan 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2d0f4e93b33840f7a653f5b4268a1129
GNPS2-PRIVATE-297c07ce908e4d5985f9efcb7b491e97 291 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27102.5 0 0.0 13 0.0 377.084 1 temp/specs_ms.mgf291 1 Neochlorogenic acid nan nan 377.0843001559999 nan 1+ OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O9 CWVRJTMFETXNAD-DUXPYHPUSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-297c07ce908e4d5985f9efcb7b491e97
GNPS2-PRIVATE-f510067acb3f44428a6e52b24d7263a7 292 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5236020.0 0 0.0 17 0.0 403.139 1 temp/specs_ms.mgf292 1 Nobiletin nan nan 403.138743664 nan 1+ COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N MRIAQLRQZPPODS Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f510067acb3f44428a6e52b24d7263a7
GNPS2-PRIVATE-c33b47d3e334421e877726260a1ded36 293 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2698400.0 0 0.0 15 0.0 827.252 1 temp/specs_ms.mgf293 1 Nobiletin nan nan 827.252153328 nan 1+ COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N MRIAQLRQZPPODS Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c33b47d3e334421e877726260a1ded36
GNPS2-PRIVATE-e3dcb4b532934531a5d8303ede37b479 295 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22158.7 0 0.0 12 0.0 441.095 1 temp/specs_ms.mgf295 1 Nobiletin nan nan 441.094625664 nan 1+ COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N MRIAQLRQZPPODS Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e3dcb4b532934531a5d8303ede37b479
GNPS2-PRIVATE-2b511a6cd6494f6eb854827649f25503 321 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36337.4 0 0.0 11 0.0 439.1 1 temp/specs_ms.mgf321 1 Puerarin nan nan 439.0999502199999 nan 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O9 HKEAFJYKMMKDOR-VPRICQMDSA-N HKEAFJYKMMKDOR Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2b511a6cd6494f6eb854827649f25503
GNPS2-PRIVATE-a7a730f45b0e4b089c2281d8f1d002f4 322 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 26396.5 0 0.0 14 0.0 833.229 1 temp/specs_ms.mgf322 1 Puerarin nan nan 833.2287404399999 nan 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O9 HKEAFJYKMMKDOR-VPRICQMDSA-N HKEAFJYKMMKDOR Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a7a730f45b0e4b089c2281d8f1d002f4
GNPS2-PRIVATE-c998cf3db1e141348504c721669ee682 323 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 24261.5 0 0.0 14 0.0 455.074 1 temp/specs_ms.mgf323 1 Puerarin nan nan 455.07389022 nan 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O9 HKEAFJYKMMKDOR-VPRICQMDSA-N HKEAFJYKMMKDOR Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c998cf3db1e141348504c721669ee682
GNPS2-PRIVATE-e379c60c4ac744f68a406a9911ab0a30 324 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 310122.0 0 0.0 17 0.0 449.108 1 temp/specs_ms.mgf324 1 Quercitrin nan nan 449.1078374599999 nan 1+ C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O11 OXGUCUVFOIWWQJ-HQBVPOQASA-N OXGUCUVFOIWWQJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e379c60c4ac744f68a406a9911ab0a30
GNPS2-PRIVATE-7e706bbb156345178d9085be327d9f4b 325 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 208310.0 0 0.0 16 0.0 919.19 1 temp/specs_ms.mgf325 1 Quercitrin nan nan 919.1903409199998 nan 1+ C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O11 OXGUCUVFOIWWQJ-HQBVPOQASA-N OXGUCUVFOIWWQJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7e706bbb156345178d9085be327d9f4b
GNPS2-PRIVATE-402ba41d31f842a496e274261e72df81 326 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 101842.0 0 0.0 15 0.0 471.09 1 temp/specs_ms.mgf326 1 Quercitrin nan nan 471.0897794599999 nan 1+ C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O11 OXGUCUVFOIWWQJ-HQBVPOQASA-N OXGUCUVFOIWWQJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-402ba41d31f842a496e274261e72df81
GNPS2-PRIVATE-5e99803c94304a9eae4ab6e1dfdbfd56 327 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21002.6 0 0.0 9 0.0 487.064 1 temp/specs_ms.mgf327 1 Quercitrin nan nan 487.0637194599999 nan 1+ C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O11 OXGUCUVFOIWWQJ-HQBVPOQASA-N OXGUCUVFOIWWQJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5e99803c94304a9eae4ab6e1dfdbfd56
GNPS2-PRIVATE-029dc9cca17649d28634244bd3e84f34 328 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 932267.0 0 0.0 22 0.0 479.082 1 temp/specs_ms.mgf328 1 Quercetin 3-O-glucuronide nan nan 479.0820166359998 nan 1+ OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O13 DUBCCGAQYVUYEU-UHFFFAOYSA-N DUBCCGAQYVUYEU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-029dc9cca17649d28634244bd3e84f34
GNPS2-PRIVATE-c1ac76403bcd41039f5cd02af72e88bd 699 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 16499.1 0 0.0 9 0.0 471.126 1 temp/specs_ms.mgf699 1 Sinapic acid nan nan 471.126164968 nan 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c1ac76403bcd41039f5cd02af72e88bd
GNPS2-PRIVATE-61ff05ddfcd14e459ad894d042fc52fe 330 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 93535.4 0 0.0 22 0.0 633.143 1 temp/specs_ms.mgf330 1 Rutin nan nan 633.1426028800001 nan 1+ CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H30O16 IKGXIBQEEMLURG-UHFFFAOYSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61ff05ddfcd14e459ad894d042fc52fe
GNPS2-PRIVATE-649ac12a505043c2b853438d75d9594c 331 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4480410.0 0 0.0 13 0.0 273.258 1 temp/specs_ms.mgf331 1 Terpinolene nan nan 273.257677024 nan 1+ CC(C)=C1CCC(C)=CC1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H16 MOYAFQVGZZPNRA-UHFFFAOYSA-N MOYAFQVGZZPNRA Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-649ac12a505043c2b853438d75d9594c
GNPS2-PRIVATE-b6c10f4bcd044e979670eef2767a0a5a 335 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 11913200.0 0 0.0 7 0.0 178.035 1 temp/specs_ms.mgf335 1 Sulforaphane nan nan 178.035481972 nan 1+ CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N SUVMJBTUFCVSAD N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b6c10f4bcd044e979670eef2767a0a5a
GNPS2-PRIVATE-192c90f7b31e47039a63e7ebdbbcd9c2 336 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22584.9 0 0.0 12 0.0 377.046 0 temp/specs_ms.mgf336 1 Sulforaphane nan nan 377.045629944 nan 0+ CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N SUVMJBTUFCVSAD N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-192c90f7b31e47039a63e7ebdbbcd9c2
GNPS2-PRIVATE-f4e7878a22b4401f8006698db636960c 695 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 44500.1 0 0.0 14 0.0 246.053 1 temp/specs_ms.mgf695 1 Phenylpropionylglycine nan nan 246.052701276 nan 1+ OC(=O)CNC(=O)CCC1=CC=CC=C1 InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H13NO3 YEIQSAXUPKPPBN-UHFFFAOYSA-N YEIQSAXUPKPPBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f4e7878a22b4401f8006698db636960c
GNPS2-PRIVATE-5b46855abd844ff6b52ca6bebda6bb5e 338 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 39328.6 0 0.0 13 0.0 355.064 1 temp/specs_ms.mgf338 1 Sulforaphane nan nan 355.063687944 nan 1+ CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N SUVMJBTUFCVSAD N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5b46855abd844ff6b52ca6bebda6bb5e
GNPS2-PRIVATE-512b3b3e148a4a838ce7e0c038d0fcc0 339 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8298.08 0 0.0 5 0.0 215.991 0 temp/specs_ms.mgf339 1 Sulforaphane nan nan 215.991363972 nan 0+ CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N SUVMJBTUFCVSAD N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-512b3b3e148a4a838ce7e0c038d0fcc0
GNPS2-PRIVATE-ac9910878c8d4f1d8bbf1578f30542c0 694 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 16096.7 0 0.0 9 0.0 415.186 1 temp/specs_ms.mgf694 1 Phenylpropionylglycine nan nan 415.186362552 nan 1+ OC(=O)CNC(=O)CCC1=CC=CC=C1 InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H13NO3 YEIQSAXUPKPPBN-UHFFFAOYSA-N YEIQSAXUPKPPBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac9910878c8d4f1d8bbf1578f30542c0
GNPS2-PRIVATE-724c52f47a7449a999c805f931bcb749 320 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 205820.0 0 0.0 16 0.0 855.211 1 temp/specs_ms.mgf320 1 Puerarin nan nan 855.2106824399999 nan 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O9 HKEAFJYKMMKDOR-VPRICQMDSA-N HKEAFJYKMMKDOR Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-724c52f47a7449a999c805f931bcb749
GNPS2-PRIVATE-dacc982f0fb8429dbfbb92534f687c83 318 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 135063.0 0 0.0 15 0.0 649.375 0 temp/specs_ms.mgf318 1 Quinine nan nan 649.374832016 nan 0+ [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24N2O2 LOUPRKONTZGTKE-WZBLMQSHSA-N LOUPRKONTZGTKE N/A N/A N/A Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dacc982f0fb8429dbfbb92534f687c83
GNPS2-PRIVATE-d3f5c80da10c4298a069373c2adf6250 316 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 12155.4 0 0.0 7 0.0 324.1 0 temp/specs_ms.mgf316 1 Piperine nan nan 324.09965146800005 nan 0+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d3f5c80da10c4298a069373c2adf6250
GNPS2-PRIVATE-ecd2a3e3f9c9424fbc66a0a40f579441 702 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1359990.0 0 0.0 11 0.0 275.091 1 temp/specs_ms.mgf702 1 Phloretin nan nan 275.091399548 nan 1+ OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O5 VGEREEWJJVICBM-UHFFFAOYSA-N VGEREEWJJVICBM Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ecd2a3e3f9c9424fbc66a0a40f579441
GNPS2-PRIVATE-bf92759f5a5f4a4f862e9a6b810bc99b 296 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 64697.4 0 0.0 19 0.0 843.226 0 temp/specs_ms.mgf296 1 Nobiletin nan nan 843.2260933279999 nan 0+ COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N MRIAQLRQZPPODS Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bf92759f5a5f4a4f862e9a6b810bc99b
GNPS2-PRIVATE-69c6c29accb640b09d8b26a5f042d0e0 297 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38199.2 0 0.0 14 0.0 457.368 1 temp/specs_ms.mgf297 1 Oleanolic acid nan nan 457.367621396 nan 1+ CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O3 MIJYXULNPSFWEK-GTOFXWBISA-N MIJYXULNPSFWEK Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-69c6c29accb640b09d8b26a5f042d0e0
GNPS2-PRIVATE-62270064613749d0a0780a6f64853378 298 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 764330.0 0 0.0 16 0.0 439.357 1 temp/specs_ms.mgf298 1 Oleanolic acid nan nan 439.35650539599993 nan 1+ CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O3 MIJYXULNPSFWEK-GTOFXWBISA-N MIJYXULNPSFWEK Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-62270064613749d0a0780a6f64853378
GNPS2-PRIVATE-ac8dc09cc04944cd98840585478626d3 299 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 256714.0 0 0.0 18 0.0 541.192 1 temp/specs_ms.mgf299 1 Oleuropein nan nan 541.1915670839999 nan 1+ [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C25H32O13 RFWGABANNQMHMZ-WLFYAOHHSA-N RFWGABANNQMHMZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Secoiridoid monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac8dc09cc04944cd98840585478626d3
GNPS2-PRIVATE-8bcf60beb3674c23aa2924282d853fb0 300 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 190954.0 0 0.0 10 0.0 523.18 1 temp/specs_ms.mgf300 1 Oleuropein nan nan 523.1804510839999 nan 1+ [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C25H32O13 RFWGABANNQMHMZ-WLFYAOHHSA-N RFWGABANNQMHMZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Secoiridoid monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8bcf60beb3674c23aa2924282d853fb0
GNPS2-PRIVATE-4e729ec8c5c94c188679085e2252a40f 301 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 304668.0 0 0.0 23 0.0 563.174 1 temp/specs_ms.mgf301 1 Oleuropein nan nan 563.1735090839999 nan 1+ [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C25H32O13 RFWGABANNQMHMZ-WLFYAOHHSA-N RFWGABANNQMHMZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Secoiridoid monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4e729ec8c5c94c188679085e2252a40f
GNPS2-PRIVATE-2e4fd2aea0b541a6a4ef95055955fb54 302 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 52951.6 0 0.0 17 0.0 579.147 1 temp/specs_ms.mgf302 1 Oleuropein nan nan 579.1474490839998 nan 1+ [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C25H32O13 RFWGABANNQMHMZ-WLFYAOHHSA-N RFWGABANNQMHMZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Secoiridoid monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2e4fd2aea0b541a6a4ef95055955fb54
GNPS2-PRIVATE-44fea6bbdfb74d4d861ef8f35b8a9be0 304 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 37808600.0 0 0.0 12 0.0 300.29 1 temp/specs_ms.mgf304 1 Sphingosine nan nan 300.289705424 nan 1+ CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N WWUZIQQURGPMPG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-44fea6bbdfb74d4d861ef8f35b8a9be0
GNPS2-PRIVATE-66da8f5011fb4226a6c17c89075ced75 315 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1121770.0 0 0.0 31 0.0 571.28 1 temp/specs_ms.mgf315 1 Piperine nan nan 571.2802629360001 nan 1+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-66da8f5011fb4226a6c17c89075ced75
GNPS2-PRIVATE-4589c32070014b339b103572656d71af 306 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21776.8 0 0.0 12 0.0 322.272 1 temp/specs_ms.mgf306 1 Sphingosine nan nan 322.271647424 nan 1+ CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N WWUZIQQURGPMPG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4589c32070014b339b103572656d71af
GNPS2-PRIVATE-777d96e6fc114a5884bf5a89f521f426 307 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 39483.4 0 0.0 7 0.0 167.034 0 temp/specs_ms.mgf307 1 Phthalic acid nan nan 167.033884672 nan 0+ OC(=O)C1=CC=CC=C1C(O)=O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H6O4 XNGIFLGASWRNHJ-UHFFFAOYSA-N XNGIFLGASWRNHJ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-777d96e6fc114a5884bf5a89f521f426
GNPS2-PRIVATE-8750b9534cdd4a13b961d8957e711058 701 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20151.3 0 0.0 9 0.0 274.084 1 temp/specs_ms.mgf701 1 Phloretin nan nan 274.08412354800004 nan 1+ OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O5 VGEREEWJJVICBM-UHFFFAOYSA-N VGEREEWJJVICBM Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8750b9534cdd4a13b961d8957e711058
GNPS2-PRIVATE-8bba26f4f95b498f9cfcec6dfd428b8e 700 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 81695.9 0 0.0 13 0.0 449.144 1 temp/specs_ms.mgf700 1 Sinapic acid nan nan 449.144222968 nan 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8bba26f4f95b498f9cfcec6dfd428b8e
GNPS2-PRIVATE-cfabf6f72a7c4b5394b6d2a82612d725 312 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38392100.0 0 0.0 14 0.0 286.144 1 temp/specs_ms.mgf312 1 Piperine nan nan 286.143769468 nan 1+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cfabf6f72a7c4b5394b6d2a82612d725
GNPS2-PRIVATE-203d77a02a204da085547643fcb16f2b 313 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1595910.0 0 0.0 17 0.0 593.262 1 temp/specs_ms.mgf313 1 Piperine nan nan 593.2622049360001 nan 1+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-203d77a02a204da085547643fcb16f2b
GNPS2-PRIVATE-eb34c3bef8664f98ae5886935b21b915 314 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 26799.9 0 0.0 11 0.0 308.126 1 temp/specs_ms.mgf314 1 Piperine nan nan 308.125711468 nan 1+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eb34c3bef8664f98ae5886935b21b915
GNPS2-PRIVATE-ce68ea7483014c42a43a80830605262a 439 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 406740.0 0 0.0 12 0.0 239.091 1 temp/specs_ms.mgf439 1 3,4,5-Trimethoxycinnamic acid nan nan 239.091399548 nan 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ce68ea7483014c42a43a80830605262a
GNPS2-PRIVATE-2fdba8a62aa3412fb52995d1dc32f746 678 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 851738.0 0 0.0 34 0.0 959.521 1 temp/specs_ms.mgf678 1 Asiaticoside nan nan 959.5210062760004 nan 1+ CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C48H78O19 WYQVAPGDARQUBT-UHFFFAOYSA-N WYQVAPGDARQUBT Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2fdba8a62aa3412fb52995d1dc32f746
GNPS2-PRIVATE-aaa2c7b9edd14e60aa90d5b1b1f7357b 676 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 75768.1 0 0.0 8 0.0 865.219 1 temp/specs_ms.mgf676 1 Cosmosiin nan nan 865.2185696799999 nan 1+ OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O10 KMOUJOKENFFTPU-QNDFHXLGSA-N KMOUJOKENFFTPU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aaa2c7b9edd14e60aa90d5b1b1f7357b
GNPS2-PRIVATE-d4d60b2d5bf9438d889bdb36e699b06d 570 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 279268.0 0 0.0 10 0.0 180.052 1 temp/specs_ms.mgf570 1 Isoxanthopterin nan nan 180.05160039999998 nan 1+ NC1=NC(=O)C2=C(N1)NC(=O)C=N2 InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H5N5O2 GLKCOBIIZKYKFN-UHFFFAOYSA-N GLKCOBIIZKYKFN Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d4d60b2d5bf9438d889bdb36e699b06d
GNPS2-PRIVATE-0267fa86c84d454ea733174b19d86f6f 572 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20082.2 0 0.0 11 0.0 347.149 1 temp/specs_ms.mgf572 1 Gibberellin A3 nan nan 347.14891442399994 nan 1+ [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H22O6 IXORZMNAPKEEDV-SNTJWBGVSA-N IXORZMNAPKEEDV Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Gibberellins Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0267fa86c84d454ea733174b19d86f6f
GNPS2-PRIVATE-e77b42212e2645b8b1703cff47d25f9a 654 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 433259.0 0 0.0 21 0.0 465.103 1 temp/specs_ms.mgf654 1 Quercetin 3-galactoside nan nan 465.1027520799999 nan 1+ OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O12 OVSQVDMCBVZWGM-DTGCRPNFSA-N OVSQVDMCBVZWGM Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e77b42212e2645b8b1703cff47d25f9a
GNPS2-PRIVATE-d3739809f51f4b7cb7fa2e68a2dc5c3e 574 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 196150.0 0 0.0 18 0.0 311.128 1 temp/specs_ms.mgf574 1 Gibberellin A3 nan nan 311.12777442399994 nan 1+ [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H22O6 IXORZMNAPKEEDV-SNTJWBGVSA-N IXORZMNAPKEEDV Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Gibberellins Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d3739809f51f4b7cb7fa2e68a2dc5c3e
GNPS2-PRIVATE-5aa95de3be3d444fa5009489d0353265 575 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 328454.0 0 0.0 27 0.0 581.186 1 temp/specs_ms.mgf575 1 Naringin nan nan 581.186481704 nan 1+ C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H32O14 DFPMSGMNTNDNHN-ZPHOTFPESA-N DFPMSGMNTNDNHN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5aa95de3be3d444fa5009489d0353265
GNPS2-PRIVATE-7503c14319af45a2af258bb0e3db5cab 576 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 57345.0 0 0.0 11 0.0 603.168 1 temp/specs_ms.mgf576 1 Naringin nan nan 603.168423704 nan 1+ C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H32O14 DFPMSGMNTNDNHN-ZPHOTFPESA-N DFPMSGMNTNDNHN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7503c14319af45a2af258bb0e3db5cab
GNPS2-PRIVATE-e93b300b78324fd8a51fefa033d6c97d 577 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15571.2 0 0.0 7 0.0 619.142 1 temp/specs_ms.mgf577 1 Naringin nan nan 619.142363704 nan 1+ C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H32O14 DFPMSGMNTNDNHN-ZPHOTFPESA-N DFPMSGMNTNDNHN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e93b300b78324fd8a51fefa033d6c97d
GNPS2-PRIVATE-ba7ce80d361c4076b774126209a473ca 578 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1001090.0 0 0.0 19 0.0 609.181 1 temp/specs_ms.mgf578 1 Diosmin nan nan 609.1813963239999 nan 1+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H32O15 GZSOSUNBTXMUFQ-UHFFFAOYSA-N GZSOSUNBTXMUFQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ba7ce80d361c4076b774126209a473ca
GNPS2-PRIVATE-9aaf82a57240471daf9eba4194bbefa5 579 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 41103.5 0 0.0 17 0.0 631.163 1 temp/specs_ms.mgf579 1 Diosmin nan nan 631.1633383239999 nan 1+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H32O15 GZSOSUNBTXMUFQ-UHFFFAOYSA-N GZSOSUNBTXMUFQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9aaf82a57240471daf9eba4194bbefa5
GNPS2-PRIVATE-707a407681bb41139357295d4a915145 583 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21939.1 0 0.0 11 0.0 355.087 1 temp/specs_ms.mgf583 1 7-Methylxanthine nan nan 355.087368864 nan 1+ CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6N4O2 PFWLFWPASULGAN-UHFFFAOYSA-N PFWLFWPASULGAN Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-707a407681bb41139357295d4a915145
GNPS2-PRIVATE-a7c33c698428478d9c2cfae225f8f92d 584 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15367.3 0 0.0 9 0.0 189.038 0 temp/specs_ms.mgf584 1 7-Methylxanthine nan nan 189.038293432 nan 0+ CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6N4O2 PFWLFWPASULGAN-UHFFFAOYSA-N PFWLFWPASULGAN Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a7c33c698428478d9c2cfae225f8f92d
GNPS2-PRIVATE-2570415726044e1c90c4e42aa677f203 585 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 30041.5 0 0.0 13 0.0 333.105 1 temp/specs_ms.mgf585 1 7-Methylxanthine nan nan 333.105426864 nan 1+ CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6N4O2 PFWLFWPASULGAN-UHFFFAOYSA-N PFWLFWPASULGAN Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2570415726044e1c90c4e42aa677f203
GNPS2-PRIVATE-30c7b64ba1f14ade95b16eecc6f4fcc3 586 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2060410.0 0 0.0 14 0.0 291.086 1 temp/specs_ms.mgf586 1 (-)-Epicatechin nan nan 291.086314168 nan 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-30c7b64ba1f14ade95b16eecc6f4fcc3
GNPS2-PRIVATE-49de851aae724e8fad0918c855ff01ba 587 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 83602.7 0 0.0 12 0.0 273.075 1 temp/specs_ms.mgf587 1 (-)-Epicatechin nan nan 273.075198168 nan 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-49de851aae724e8fad0918c855ff01ba
GNPS2-PRIVATE-49962c8ba958428f90f595a4b5c6436b 588 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 56200.0 0 0.0 12 0.0 603.147 1 temp/specs_ms.mgf588 1 (-)-Epicatechin nan nan 603.1472943360001 nan 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-49962c8ba958428f90f595a4b5c6436b
GNPS2-PRIVATE-07bb609f9aa44952bc50948f51d364a3 589 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 6981500.0 0 0.0 10 0.0 298.115 1 temp/specs_ms.mgf589 1 7-Methylguanosine nan nan 298.11459503209005 nan 1+ CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2 InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A OGHAROSJZRTIOK-KQYNXXCUSA-O OGHAROSJZRTIOK N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-07bb609f9aa44952bc50948f51d364a3
GNPS2-PRIVATE-213455cf77c840489a2d8f3c5caa7e8e 590 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 604609.0 0 0.0 21 0.0 423.092 1 temp/specs_ms.mgf590 1 Mangiferin nan nan 423.0921873959999 nan 1+ OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H18O11 AEDDIBAIWPIIBD-UHFFFAOYSA-N AEDDIBAIWPIIBD Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthones Plant xanthones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-213455cf77c840489a2d8f3c5caa7e8e
GNPS2-PRIVATE-5135f08b62b548a493766804537869c9 653 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 24650.6 0 0.0 13 0.0 457.09 1 temp/specs_ms.mgf653 1 Aloin nan nan 457.089540284 nan 1+ OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O9 AFHJQYHRLPMKHU-UHFFFAOYSA-N AFHJQYHRLPMKHU N/A N/A N/A Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5135f08b62b548a493766804537869c9
GNPS2-PRIVATE-fa3ef042b1d742d38c56614c21e15ee9 571 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 274568.0 0 0.0 8 0.0 202.034 0 temp/specs_ms.mgf571 1 Isoxanthopterin nan nan 202.0335424 nan 0+ NC1=NC(=O)C2=C(N1)NC(=O)C=N2 InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H5N5O2 GLKCOBIIZKYKFN-UHFFFAOYSA-N GLKCOBIIZKYKFN Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fa3ef042b1d742d38c56614c21e15ee9
GNPS2-PRIVATE-993588f127f641c08d81f06401db69e7 655 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 81160.2 0 0.0 13 0.0 487.085 1 temp/specs_ms.mgf655 1 Quercetin 3-galactoside nan nan 487.0846940799999 nan 1+ OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O12 OVSQVDMCBVZWGM-DTGCRPNFSA-N OVSQVDMCBVZWGM Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-993588f127f641c08d81f06401db69e7
GNPS2-PRIVATE-de87e19a07c943269180342621cd20f6 675 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22370.0 0 0.0 13 0.0 455.095 1 temp/specs_ms.mgf675 1 Cosmosiin nan nan 455.0948648399999 nan 1+ OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O10 KMOUJOKENFFTPU-QNDFHXLGSA-N KMOUJOKENFFTPU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-de87e19a07c943269180342621cd20f6
GNPS2-PRIVATE-64c093658ed341f582cf5f5491c662ab 566 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 185673.0 0 0.0 14 0.0 267.136 1 temp/specs_ms.mgf566 1 2-Phenylethanol nan nan 267.13554788 nan 1+ OCCC1=CC=CC=C1 InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H10O WRMNZCZEMHIOCP-UHFFFAOYSA-N WRMNZCZEMHIOCP N/A N/A N/A Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-64c093658ed341f582cf5f5491c662ab
GNPS2-PRIVATE-c33ac4c76c544511b282f28fccad5669 544 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14712.8 0 0.0 9 0.0 297.048 1 temp/specs_ms.mgf544 1 Ribothymidine nan nan 297.048344168 nan 1+ CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N DWRXFEITVBNRMK N/A N/A N/A Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c33ac4c76c544511b282f28fccad5669
GNPS2-PRIVATE-10175fdff53849ef85a889097807847f 545 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 285664.0 0 0.0 10 0.0 269.101 1 temp/specs_ms.mgf545 1 Salicin nan nan 269.101412916 nan 1+ OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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 N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-10175fdff53849ef85a889097807847f
GNPS2-PRIVATE-8252e89b5cd74e2a934fd3c6dd5796b0 546 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 121744.0 0 0.0 17 0.0 595.2 1 temp/specs_ms.mgf546 1 Salicin nan nan 595.199723832 nan 1+ OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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 N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8252e89b5cd74e2a934fd3c6dd5796b0
GNPS2-PRIVATE-6cf5db6d69424e54a181ca7ff8a72e02 659 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18920.0 0 0.0 11 0.0 411.027 1 temp/specs_ms.mgf659 1 Angelicin nan nan 411.026546104 nan 1+ [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H6O3 XDROKJSWHURZGO-UHFFFAOYSA-N XDROKJSWHURZGO Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6cf5db6d69424e54a181ca7ff8a72e02
GNPS2-PRIVATE-b8218f7f295442cfbbc49e20f891d68f 548 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10448.0 0 0.0 12 0.0 573.218 1 temp/specs_ms.mgf548 1 Salicin nan nan 573.217781832 nan 1+ OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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 N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b8218f7f295442cfbbc49e20f891d68f
GNPS2-PRIVATE-1166bd141bb546a9a75a09e32b76c82e 549 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10217.6 0 0.0 6 0.0 325.068 1 temp/specs_ms.mgf549 1 Salicin nan nan 325.068410916 nan 1+ OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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 N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1166bd141bb546a9a75a09e32b76c82e
GNPS2-PRIVATE-e11f034b8c31434b8f30a5b258e0919b 658 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 146875.0 0 0.0 24 0.0 373.071 1 temp/specs_ms.mgf658 1 Angelicin nan nan 373.070664104 nan 1+ [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H6O3 XDROKJSWHURZGO-UHFFFAOYSA-N XDROKJSWHURZGO Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e11f034b8c31434b8f30a5b258e0919b
GNPS2-PRIVATE-23b61f6d39f6433f9923b346f1218c73 657 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27286.3 0 0.0 10 0.0 395.053 1 temp/specs_ms.mgf657 1 Angelicin nan nan 395.052606104 nan 1+ [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H6O3 XDROKJSWHURZGO-UHFFFAOYSA-N XDROKJSWHURZGO Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-23b61f6d39f6433f9923b346f1218c73
GNPS2-PRIVATE-eb4725d51cce482fbe97be9508dbcb65 554 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 34953.5 0 0.0 11 0.0 371.19 0 temp/specs_ms.mgf554 1 L-Theanine nan nan 371.190102616 nan 0+ CCNC(=O)CC[C@H](N)C(O)=O InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H14N2O3 DATAGRPVKZEWHA-YFKPBYRVSA-N DATAGRPVKZEWHA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eb4725d51cce482fbe97be9508dbcb65
GNPS2-PRIVATE-acfc772791f54211bd21a580aa7f7e4e 557 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 29972.9 0 0.0 9 0.0 199.084 0 temp/specs_ms.mgf557 1 (−)-Cotinine nan nan 199.084181004 nan 0+ CN1C(CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H12N2O UIKROCXWUNQSPJ-UHFFFAOYSA-N UIKROCXWUNQSPJ Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-acfc772791f54211bd21a580aa7f7e4e
GNPS2-PRIVATE-65dd3dc622574f6b9a557c53449f3047 558 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13972.3 0 0.0 8 0.0 353.197 1 temp/specs_ms.mgf558 1 (−)-Cotinine nan nan 353.197202008 nan 1+ CN1C(CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H12N2O UIKROCXWUNQSPJ-UHFFFAOYSA-N UIKROCXWUNQSPJ Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-65dd3dc622574f6b9a557c53449f3047
GNPS2-PRIVATE-fdc70ba058ca40ce84e63ea6582d2bcb 560 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 79906.4 0 0.0 12 0.0 365.095 0 temp/specs_ms.mgf560 1 1-Methyluric acid nan nan 365.095256104 nan 0+ CN1C(=O)NC2=C(NC(=O)N2)C1=O InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6N4O3 QFDRTQONISXGJA-UHFFFAOYSA-N QFDRTQONISXGJA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fdc70ba058ca40ce84e63ea6582d2bcb
GNPS2-PRIVATE-9d0e6fdf96d640f791d09bd1421d99a5 561 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 951014.0 0 0.0 18 0.0 433.113 1 temp/specs_ms.mgf561 1 Genistin nan nan 433.1129228399999 nan 1+ OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O10 ZCOLJUOHXJRHDI-UHFFFAOYSA-N ZCOLJUOHXJRHDI Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9d0e6fdf96d640f791d09bd1421d99a5
GNPS2-PRIVATE-5139afe4e9d6484298af5877f1242ddb 562 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 114750.0 0 0.0 21 0.0 449.108 1 temp/specs_ms.mgf562 1 Orientin nan nan 449.1078374599999 nan 1+ OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1 InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O11 PLAPMLGJVGLZOV-UHFFFAOYSA-N PLAPMLGJVGLZOV Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5139afe4e9d6484298af5877f1242ddb
GNPS2-PRIVATE-6b5928645d9145d7a250883caf5f5daf 563 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 443401.0 0 0.0 23 0.0 465.103 1 temp/specs_ms.mgf563 1 Myricitrin nan nan 465.1027520799999 nan 1+ CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O12 DCYOADKBABEMIQ-UHFFFAOYSA-N DCYOADKBABEMIQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b5928645d9145d7a250883caf5f5daf
GNPS2-PRIVATE-54d0c0ccaddf4fb4a5c01b1e84ac6e2f 564 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 121909.0 0 0.0 16 0.0 951.18 1 temp/specs_ms.mgf564 1 Myricitrin nan nan 951.1801701599998 nan 1+ CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O12 DCYOADKBABEMIQ-UHFFFAOYSA-N DCYOADKBABEMIQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-54d0c0ccaddf4fb4a5c01b1e84ac6e2f
GNPS2-PRIVATE-83516cecb4784fb89fecf23e0c8584ef 565 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 91998.7 0 0.0 14 0.0 487.085 1 temp/specs_ms.mgf565 1 Myricitrin nan nan 487.0846940799999 nan 1+ CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O12 DCYOADKBABEMIQ-UHFFFAOYSA-N DCYOADKBABEMIQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-83516cecb4784fb89fecf23e0c8584ef
GNPS2-PRIVATE-9d8936521fac41d9968d04ba8ba0672a 593 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2606560.0 0 0.0 15 0.0 297.085 1 temp/specs_ms.mgf593 1 Trigonelline nan nan 297.084574928 nan 1+ C[N+]1=CC=CC(=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A WWNNZCOKKKDOPX-UHFFFAOYSA-N WWNNZCOKKKDOPX N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9d8936521fac41d9968d04ba8ba0672a
GNPS2-PRIVATE-c2843d27acbd48c8b817c6050956047e 652 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 19362.0 0 0.0 11 0.0 441.116 1 temp/specs_ms.mgf652 1 Aloin nan nan 441.1156002839999 nan 1+ OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O9 AFHJQYHRLPMKHU-UHFFFAOYSA-N AFHJQYHRLPMKHU N/A N/A N/A Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c2843d27acbd48c8b817c6050956047e
GNPS2-PRIVATE-dfff6ebe6c88454f9c2dced442c632e9 596 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2884040.0 0 0.0 12 0.0 275.103 1 temp/specs_ms.mgf596 1 Trigonelline nan nan 275.102632928 nan 1+ C[N+]1=CC=CC(=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A WWNNZCOKKKDOPX-UHFFFAOYSA-N WWNNZCOKKKDOPX N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dfff6ebe6c88454f9c2dced442c632e9
GNPS2-PRIVATE-a88639b82e7347228f0533f2470f65a5 597 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 95706.1 0 0.0 11 0.0 243.099 1 temp/specs_ms.mgf597 1 Ethyl propionate nan nan 243.09931712 nan 1+ CCOC(=O)CC InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H10O2 FKRCODPIKNYEAC-UHFFFAOYSA-N FKRCODPIKNYEAC Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a88639b82e7347228f0533f2470f65a5
GNPS2-PRIVATE-05e1cea405934350b912ee0c16c2383e 625 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3923360.0 0 0.0 10 0.0 201.984 0 temp/specs_ms.mgf625 1 Cysteine-S-sulfate nan nan 201.983840324 nan 0+ N[C@@H](CSS(O)(=O)=O)C(O)=O InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C3H7NO5S2 NOKPBJYHPHHWAN-REOHCLBHSA-N NOKPBJYHPHHWAN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-05e1cea405934350b912ee0c16c2383e
GNPS2-PRIVATE-ac33eae72ec1428399da2bb45ee0459e 626 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4008960.0 0 0.0 12 0.0 254.088 1 temp/specs_ms.mgf626 1 Neopterin nan nan 254.088379832 nan 1+ NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N BMQYVXCPAOLZOK Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac33eae72ec1428399da2bb45ee0459e
GNPS2-PRIVATE-1a5db2d920b943f6b81a8daad03e06e6 627 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36980.7 0 0.0 8 0.0 529.151 1 temp/specs_ms.mgf627 1 Neopterin nan nan 529.151425664 nan 1+ NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N BMQYVXCPAOLZOK Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1a5db2d920b943f6b81a8daad03e06e6
GNPS2-PRIVATE-aa61f07a1d0140ab89bb27b8324f8e7d 628 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 50312.7 0 0.0 10 0.0 276.07 0 temp/specs_ms.mgf628 1 Neopterin nan nan 276.070321832 nan 0+ NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N BMQYVXCPAOLZOK Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aa61f07a1d0140ab89bb27b8324f8e7d
GNPS2-PRIVATE-1195ecbfe05c4ac682433530d828e181 629 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 154606.0 0 0.0 10 0.0 218.067 0 temp/specs_ms.mgf629 1 Neopterin nan nan 218.067239832 nan 0+ NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N BMQYVXCPAOLZOK Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1195ecbfe05c4ac682433530d828e181
GNPS2-PRIVATE-2ba088e4a4aa4d2fb175535ca9384f1a 630 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 152703.0 0 0.0 19 0.0 507.169 1 temp/specs_ms.mgf630 1 Neopterin nan nan 507.169483664 nan 1+ NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N BMQYVXCPAOLZOK Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2ba088e4a4aa4d2fb175535ca9384f1a
GNPS2-PRIVATE-b1221d2c6b794f3f911e1498d5f68b7b 632 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 129569.0 0 0.0 11 0.0 539.182 1 temp/specs_ms.mgf632 1 AICA-riboside nan nan 539.1820570960001 nan 1+ NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H14N4O5 RTRQQBHATOEIAF-UUOKFMHZSA-N RTRQQBHATOEIAF N/A N/A N/A Nucleosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b1221d2c6b794f3f911e1498d5f68b7b
GNPS2-PRIVATE-a22ee0cbd7c8434282c70614e4cc1077 633 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 140857.0 0 0.0 14 0.0 281.086 1 temp/specs_ms.mgf633 1 AICA-riboside nan nan 281.085637548 nan 1+ NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H14N4O5 RTRQQBHATOEIAF-UUOKFMHZSA-N RTRQQBHATOEIAF N/A N/A N/A Nucleosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a22ee0cbd7c8434282c70614e4cc1077
GNPS2-PRIVATE-fcdc40cc29424b39b4a4c55ec2db60a5 634 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22177.8 0 0.0 15 0.0 517.2 1 temp/specs_ms.mgf634 1 AICA-riboside nan nan 517.2001150960001 nan 1+ NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H14N4O5 RTRQQBHATOEIAF-UUOKFMHZSA-N RTRQQBHATOEIAF N/A N/A N/A Nucleosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fcdc40cc29424b39b4a4c55ec2db60a5
GNPS2-PRIVATE-bfa8c3e2f4154562b454c7948a29e3aa 635 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1836130.0 0 0.0 31 0.0 823.411 1 temp/specs_ms.mgf635 1 Glycyrrhizin nan nan 823.4110619040002 nan 1+ CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C42H62O16 LPLVUJXQOOQHMX-UHFFFAOYSA-N LPLVUJXQOOQHMX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bfa8c3e2f4154562b454c7948a29e3aa
GNPS2-PRIVATE-9cbc5d56e9e34424a9dea756568ac64e 636 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 405887.0 0 0.0 42 0.0 845.393 1 temp/specs_ms.mgf636 1 Glycyrrhizin nan nan 845.3930039040002 nan 1+ CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C42H62O16 LPLVUJXQOOQHMX-UHFFFAOYSA-N LPLVUJXQOOQHMX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9cbc5d56e9e34424a9dea756568ac64e
GNPS2-PRIVATE-538aad88d6d542c8808a26f3753a92a8 649 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 709138.0 0 0.0 18 0.0 419.134 1 temp/specs_ms.mgf649 1 Aloin nan nan 419.1336582839999 nan 1+ OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O9 AFHJQYHRLPMKHU-UHFFFAOYSA-N AFHJQYHRLPMKHU N/A N/A N/A Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-538aad88d6d542c8808a26f3753a92a8
GNPS2-PRIVATE-ac7275c995ef4beaa8aa7f20c8c605ed 639 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 69814.9 0 0.0 12 0.0 387.105 1 temp/specs_ms.mgf639 1 2,6-Dimethoxybenzoic acid nan nan 387.1050356 nan 1+ COC1=CC=CC(OC)=C1C(O)=O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac7275c995ef4beaa8aa7f20c8c605ed
GNPS2-PRIVATE-c82a9c3f41d54f219b636ddd2626af2f 648 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 30630.9 0 0.0 14 0.0 681.166 1 temp/specs_ms.mgf648 1 Aesculin nan nan 681.1661401839999 nan 1+ OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H16O9 XHCADAYNFIFUHF-UHFFFAOYSA-N XHCADAYNFIFUHF Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c82a9c3f41d54f219b636ddd2626af2f
GNPS2-PRIVATE-f5338c735e804312b7e10b5314f32c1c 647 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5772.68 0 0.0 10 0.0 363.069 1 temp/specs_ms.mgf647 1 Aesculin nan nan 363.0686500919999 nan 1+ OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H16O9 XHCADAYNFIFUHF-UHFFFAOYSA-N XHCADAYNFIFUHF Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f5338c735e804312b7e10b5314f32c1c
GNPS2-PRIVATE-8b7f9705dfd44001b06147b871d0daa2 643 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 26682.0 0 0.0 13 0.0 403.21 1 temp/specs_ms.mgf643 1 5-Methoxytryptamine nan nan 403.210444136 nan 1+ COC1=CC2=C(NC=C2CCN)C=C1 InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H14N2O JTEJPPKMYBDEMY-UHFFFAOYSA-N JTEJPPKMYBDEMY Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8b7f9705dfd44001b06147b871d0daa2
GNPS2-PRIVATE-a26ff6902ee440a5854c616686f24d51 644 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 116509.0 0 0.0 11 0.0 381.229 1 temp/specs_ms.mgf644 1 5-Methoxytryptamine nan nan 381.228502136 nan 1+ COC1=CC2=C(NC=C2CCN)C=C1 InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H14N2O JTEJPPKMYBDEMY-UHFFFAOYSA-N JTEJPPKMYBDEMY Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a26ff6902ee440a5854c616686f24d51
GNPS2-PRIVATE-e417e35eff144e6493b5fb3ddecf1fbe 624 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 70529.2 0 0.0 7 0.0 196.074 1 temp/specs_ms.mgf624 1 Homoveratric acid nan nan 196.073558864 nan 1+ COC1=CC=C(CC(O)=O)C=C1OC InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H12O4 WUAXWQRULBZETB-UHFFFAOYSA-N WUAXWQRULBZETB Benzenoids Benzene and substituted derivatives Methoxybenzenes Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e417e35eff144e6493b5fb3ddecf1fbe
GNPS2-PRIVATE-8f91b42733c945379db83a2d80025f78 622 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 79241.9 0 0.0 19 0.0 411.075 1 temp/specs_ms.mgf622 1 Pectic acid nan nan 411.07452332 nan 1+ O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H10O7 AEMOLEFTQBMNLQ-BKBMJHBISA-N AEMOLEFTQBMNLQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8f91b42733c945379db83a2d80025f78
GNPS2-PRIVATE-bdeb05b3b1c045ab9bd451580fe0f884 621 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 770832.0 0 0.0 10 0.0 188.176 1 temp/specs_ms.mgf621 1 N1-Acetylspermidine nan nan 188.175738292 nan 1+ CC(=O)NCCCNCCCCN InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H21N3O MQTAVJHICJWXBR-UHFFFAOYSA-N MQTAVJHICJWXBR Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bdeb05b3b1c045ab9bd451580fe0f884
GNPS2-PRIVATE-77f2e44c3bc24b98a38bef7c123c1ec9 609 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15348.5 0 0.0 9 0.0 283.033 0 temp/specs_ms.mgf609 1 Pseudouridine nan nan 283.03269410400003 nan 0+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW N/A N/A N/A Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-77f2e44c3bc24b98a38bef7c123c1ec9
GNPS2-PRIVATE-5898d24934f14912a628d27a2cfb0444 600 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 477610.0 0 0.0 7 0.0 143.106 0 temp/specs_ms.mgf600 1 7-Hydroxyoctanoic acid nan nan 143.106104372 nan 0+ CC(O)CCCCCC(O)=O InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H16O3 OFCMTSZRXXFMBQ-UHFFFAOYSA-N OFCMTSZRXXFMBQ Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5898d24934f14912a628d27a2cfb0444
GNPS2-PRIVATE-1666b92c8c6d40a08759bcb01d3e7913 601 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 47609.2 0 0.0 7 0.0 151.037 1 temp/specs_ms.mgf601 1 3-Hydroxy-4,5-dimethyl-2(5H)-furanone nan nan 151.036562116 nan 1+ CC1OC(=O)C(O)=C1C InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H8O3 UNYNVICDCJHOPO-UHFFFAOYSA-N UNYNVICDCJHOPO Organoheterocyclic compounds Dihydrofurans Furanones mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1666b92c8c6d40a08759bcb01d3e7913
GNPS2-PRIVATE-eaea85f342bd484996cfd357d92527e3 604 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2633280.0 0 0.0 11 0.0 245.077 1 temp/specs_ms.mgf604 1 Pseudouridine nan nan 245.076812104 nan 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW N/A N/A N/A Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eaea85f342bd484996cfd357d92527e3
GNPS2-PRIVATE-cc4b90b5ddaf468f9057e41182f21e0a 605 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 93547.3 0 0.0 10 0.0 227.066 0 temp/specs_ms.mgf605 1 Pseudouridine nan nan 227.065696104 nan 0+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW N/A N/A N/A Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cc4b90b5ddaf468f9057e41182f21e0a
GNPS2-PRIVATE-2e415b28a91e409e81e6abb31f8c9b64 606 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18042.0 0 0.0 19 0.0 511.128 1 temp/specs_ms.mgf606 1 Pseudouridine nan nan 511.128290208 nan 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW N/A N/A N/A Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2e415b28a91e409e81e6abb31f8c9b64
GNPS2-PRIVATE-574a6d6352b043519b3bb72f8b2e3b84 607 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18101.6 0 0.0 9 0.0 267.059 1 temp/specs_ms.mgf607 1 Pseudouridine nan nan 267.058754104 nan 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW N/A N/A N/A Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-574a6d6352b043519b3bb72f8b2e3b84
GNPS2-PRIVATE-3a86a324036746edaec2b60b2bd70297 608 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2528540.0 0 0.0 10 0.0 209.056 1 temp/specs_ms.mgf608 1 Pseudouridine nan nan 209.055672104 nan 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW N/A N/A N/A Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3a86a324036746edaec2b60b2bd70297
GNPS2-PRIVATE-f0ee105d84e24f9dbbee8ca5b2cbb38e 610 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 369611.0 0 0.0 12 0.0 373.112 1 temp/specs_ms.mgf610 1 Monotropein nan nan 373.1123715239999 nan 1+ OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H22O11 HPWWQPXTUDMRBI-UHFFFAOYSA-N HPWWQPXTUDMRBI Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f0ee105d84e24f9dbbee8ca5b2cbb38e
GNPS2-PRIVATE-ea3683e25c264655aade240f1c62207c 650 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 251635.0 0 0.0 16 0.0 401.123 1 temp/specs_ms.mgf650 1 Aloin nan nan 401.1225422839999 nan 1+ OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O9 AFHJQYHRLPMKHU-UHFFFAOYSA-N AFHJQYHRLPMKHU N/A N/A N/A Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ea3683e25c264655aade240f1c62207c
GNPS2-PRIVATE-7999e5a80daa4e60840f72f98a00bdac 612 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21983.0 0 0.0 12 0.0 429.079 1 temp/specs_ms.mgf612 1 Monotropein nan nan 429.0793695239999 nan 1+ OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H22O11 HPWWQPXTUDMRBI-UHFFFAOYSA-N HPWWQPXTUDMRBI Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7999e5a80daa4e60840f72f98a00bdac
GNPS2-PRIVATE-2e706c676b1b4cbfa6363a642f859c87 613 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 262236.0 0 0.0 19 0.0 667.229 1 temp/specs_ms.mgf613 1 Maltotetraose nan nan 667.229134364 nan 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H42O21 LUEWUZLMQUOBSB-AYQJAVFRSA-N LUEWUZLMQUOBSB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2e706c676b1b4cbfa6363a642f859c87
GNPS2-PRIVATE-794b7e3f02314330b51397a775b6a5f4 614 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 184975.0 0 0.0 15 0.0 649.218 1 temp/specs_ms.mgf614 1 Maltotetraose nan nan 649.2180183639999 nan 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H42O21 LUEWUZLMQUOBSB-AYQJAVFRSA-N LUEWUZLMQUOBSB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-794b7e3f02314330b51397a775b6a5f4
GNPS2-PRIVATE-c4289937f24447149a977bdd6d10d072 615 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 178083.0 0 0.0 17 0.0 689.211 1 temp/specs_ms.mgf615 1 Maltotetraose nan nan 689.211076364 nan 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H42O21 LUEWUZLMQUOBSB-AYQJAVFRSA-N LUEWUZLMQUOBSB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c4289937f24447149a977bdd6d10d072
GNPS2-PRIVATE-1c575261d04845089c2f0b6264b19ec5 616 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 54505.6 0 0.0 12 0.0 255.157 1 temp/specs_ms.mgf616 1 n-Butyl acetate nan nan 255.156677248 nan 1+ CCCCOC(C)=O InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H12O2 DKPFZGUDAPQIHT-UHFFFAOYSA-N DKPFZGUDAPQIHT Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1c575261d04845089c2f0b6264b19ec5
GNPS2-PRIVATE-0b8e795840974a479e3be2e1be796c6a 651 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 103778.0 0 0.0 10 0.0 859.242 1 temp/specs_ms.mgf651 1 Aloin nan nan 859.2419825679999 nan 1+ OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O9 AFHJQYHRLPMKHU-UHFFFAOYSA-N AFHJQYHRLPMKHU N/A N/A N/A Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0b8e795840974a479e3be2e1be796c6a
GNPS2-PRIVATE-efcbf1a91ebd4d468c6f5011b7c5633f 619 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2120510.0 0 0.0 11 0.0 168.102 1 temp/specs_ms.mgf619 1 D-synephrine nan nan 168.101904656 nan 1+ CNC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H13NO2 YRCWQPVGYLYSOX-VIFPVBQESA-N YRCWQPVGYLYSOX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-efcbf1a91ebd4d468c6f5011b7c5633f
GNPS2-PRIVATE-1402d92c1b854c0592d9a6e55e382f65 543 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13014.9 0 0.0 13 0.0 517.178 1 temp/specs_ms.mgf543 1 Ribothymidine nan nan 517.1776483360001 nan 1+ CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N DWRXFEITVBNRMK N/A N/A N/A Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1402d92c1b854c0592d9a6e55e382f65
GNPS2-PRIVATE-662e6789897c485682e57b5809092a01 542 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 54319.5 0 0.0 10 0.0 281.074 1 temp/specs_ms.mgf542 1 Ribothymidine nan nan 281.074404168 nan 1+ CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N DWRXFEITVBNRMK N/A N/A N/A Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-662e6789897c485682e57b5809092a01
GNPS2-PRIVATE-1ab7bef23fc24c3f8ef19ee823d2fb59 541 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 83105.6 0 0.0 19 0.0 539.16 1 temp/specs_ms.mgf541 1 Ribothymidine nan nan 539.1595903360001 nan 1+ CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N DWRXFEITVBNRMK N/A N/A N/A Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1ab7bef23fc24c3f8ef19ee823d2fb59
GNPS2-PRIVATE-77048ccda60d4a769edea39c7a7dcf99 489 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4519350.0 0 0.0 19 0.0 537.195 1 temp/specs_ms.mgf489 1 Glycerophosphocholine nan nan 537.19486598 nan 1+ C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-77048ccda60d4a769edea39c7a7dcf99
GNPS2-PRIVATE-513176938b014644930d6102811b808a 467 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15528.1 0 0.0 9 0.0 195.003 1 temp/specs_ms.mgf467 1 beta-Glycerophosphoric acid nan nan 195.002892638 nan 1+ OCC(CO)OP(O)(O)=O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C3H9O6P DHCLVCXQIBBOPH-UHFFFAOYSA-N DHCLVCXQIBBOPH Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-513176938b014644930d6102811b808a
GNPS2-PRIVATE-3fed12b92aed423d98164b3cfbd246ef 468 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 144201.0 0 0.0 10 0.0 345.035 1 temp/specs_ms.mgf468 1 beta-Glycerophosphoric acid nan nan 345.034625276 nan 1+ OCC(CO)OP(O)(O)=O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C3H9O6P DHCLVCXQIBBOPH-UHFFFAOYSA-N DHCLVCXQIBBOPH Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3fed12b92aed423d98164b3cfbd246ef
GNPS2-PRIVATE-62f1337da7e34174a3e7343703bc21fa 470 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 861998.0 0 0.0 8 0.0 159.087 0 temp/specs_ms.mgf470 1 Canavanine nan nan 159.087100244 nan 0+ N[C@@H](CCONC(N)=N)C(O)=O InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H12N4O3 FSBIGDSBMBYOPN-VKHMYHEASA-N FSBIGDSBMBYOPN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-62f1337da7e34174a3e7343703bc21fa
GNPS2-PRIVATE-ecda69cdcf3843a29257edfd0b6dfe61 669 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 228916.0 0 0.0 8 0.0 267.138 1 temp/specs_ms.mgf669 1 Enterodiol nan nan 267.137945184 nan 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ecda69cdcf3843a29257edfd0b6dfe61
GNPS2-PRIVATE-fa9965c26b50450081b612c128211232 472 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 665247.0 0 0.0 13 0.0 229.089 2 temp/specs_ms.mgf472 1 Ergothioneine nan nan 229.08849772 nan 2+ C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A SSISHJJTAXXQAX-ZETCQYMHSA-N SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fa9965c26b50450081b612c128211232
GNPS2-PRIVATE-34863973f6304449b8a68eeb93193c44 474 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 130716.0 0 0.0 13 0.0 481.166 1 temp/specs_ms.mgf474 1 Ergothioneine nan nan 481.16621344 nan 1+ C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A SSISHJJTAXXQAX-ZETCQYMHSA-N SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-34863973f6304449b8a68eeb93193c44
GNPS2-PRIVATE-20e8763e90964ec38f1483989ebb3d17 475 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 132629.0 0 0.0 16 0.0 252.078 1 temp/specs_ms.mgf475 1 Ergothioneine nan nan 252.07771572 nan 1+ C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A SSISHJJTAXXQAX-ZETCQYMHSA-N SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-20e8763e90964ec38f1483989ebb3d17
GNPS2-PRIVATE-33dd6fa5617f4bfab68f3a1fbcdb59b5 476 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1717310.0 0 0.0 18 0.0 459.184 1 temp/specs_ms.mgf476 1 Ergothioneine nan nan 459.18427144 nan 1+ C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A SSISHJJTAXXQAX-ZETCQYMHSA-N SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-33dd6fa5617f4bfab68f3a1fbcdb59b5
GNPS2-PRIVATE-46b25673bc984f5aa370b0b88b39efab 477 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 98634.0 0 0.0 8 0.0 253.093 1 temp/specs_ms.mgf477 1 Deoxyinosine nan nan 253.093130864 nan 1+ OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H12N4O4 VGONTNSXDCQUGY-RRKCRQDMSA-N VGONTNSXDCQUGY Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-46b25673bc984f5aa370b0b88b39efab
GNPS2-PRIVATE-42eb25420b69440ca53de32147b624a7 478 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 37765.9 0 0.0 13 0.0 275.075 1 temp/specs_ms.mgf478 1 Deoxyinosine nan nan 275.075072864 nan 1+ OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H12N4O4 VGONTNSXDCQUGY-RRKCRQDMSA-N VGONTNSXDCQUGY Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-42eb25420b69440ca53de32147b624a7
GNPS2-PRIVATE-7306e0f28f804fe08e510f3aeab62fb6 479 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36399.1 0 0.0 9 0.0 217.072 1 temp/specs_ms.mgf479 1 Deoxyinosine nan nan 217.071990864 nan 1+ OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H12N4O4 VGONTNSXDCQUGY-RRKCRQDMSA-N VGONTNSXDCQUGY Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7306e0f28f804fe08e510f3aeab62fb6
GNPS2-PRIVATE-a7798cf1682145c88e5133872f39107b 668 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17432.2 0 0.0 10 0.0 325.141 1 temp/specs_ms.mgf668 1 Enterodiol nan nan 325.141027184 nan 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a7798cf1682145c88e5133872f39107b
GNPS2-PRIVATE-9093f03ca03b423aaccb433927bba3c7 667 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 63195.8 0 0.0 7 0.0 627.293 1 temp/specs_ms.mgf667 1 Enterodiol nan nan 627.292836368 nan 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9093f03ca03b423aaccb433927bba3c7
GNPS2-PRIVATE-b38809a1241d4de3af0f46de0dddc640 482 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 29173700.0 0 0.0 6 0.0 120.066 1 temp/specs_ms.mgf482 1 L-Allothreonine nan nan 120.065519148 nan 1+ C[C@H](O)[C@H](N)C(O)=O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C4H9NO3 AYFVYJQAPQTCCC-HRFVKAFMSA-N AYFVYJQAPQTCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b38809a1241d4de3af0f46de0dddc640
GNPS2-PRIVATE-e53cf963394648ddbaf20ca1079094a6 485 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 52426.8 0 0.0 11 0.0 180.99 0 temp/specs_ms.mgf485 1 Kojic acid nan nan 180.989766672 nan 0+ OCC1=CC(=O)C(O)=CO1 InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6O4 BEJNERDRQOWKJM-UHFFFAOYSA-N BEJNERDRQOWKJM Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e53cf963394648ddbaf20ca1079094a6
GNPS2-PRIVATE-6125151ad41e4aaf945835282f885643 666 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 167720.0 0 0.0 11 0.0 285.148 1 temp/specs_ms.mgf666 1 Enterodiol nan nan 285.147969184 nan 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6125151ad41e4aaf945835282f885643
GNPS2-PRIVATE-043983c250424e7891e1f8788ed29718 487 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17698.7 0 0.0 10 0.0 219.048 0 temp/specs_ms.mgf487 1 Galactonic acid nan nan 219.047520724 nan 0+ OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H12O7 RGHNJXZEOKUKBD-MGCNEYSASA-N RGHNJXZEOKUKBD Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-043983c250424e7891e1f8788ed29718
GNPS2-PRIVATE-d5ad852bf1a04f40acc69cefc24d1605 465 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 108306.0 0 0.0 14 0.0 357.142 0 temp/specs_ms.mgf465 1 Betonicine nan nan 357.142244552 nan 0+ C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A MUNWAHDYFVYIKH-RITPCOANSA-N MUNWAHDYFVYIKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d5ad852bf1a04f40acc69cefc24d1605
GNPS2-PRIVATE-a0859eadef634e8688032691f38b4618 464 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 7461180.0 0 0.0 14 0.0 319.186 1 temp/specs_ms.mgf464 1 Betonicine nan nan 319.186362552 nan 1+ C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A MUNWAHDYFVYIKH-RITPCOANSA-N MUNWAHDYFVYIKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a0859eadef634e8688032691f38b4618
GNPS2-PRIVATE-2c2c6c9f3f1243bd869e17ba6f3bb7b3 670 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1354880.0 0 0.0 10 0.0 605.311 1 temp/specs_ms.mgf670 1 Enterodiol nan nan 605.310894368 nan 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2c2c6c9f3f1243bd869e17ba6f3bb7b3
GNPS2-PRIVATE-1db0499debd4407c9b1bb29664e3f609 453 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21009.0 0 0.0 11 0.0 295.079 1 temp/specs_ms.mgf453 1 Arbutin nan nan 295.07882085200004 nan 1+ OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H16O7 BJRNKVDFDLYUGJ-UHFFFAOYSA-N BJRNKVDFDLYUGJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1db0499debd4407c9b1bb29664e3f609
GNPS2-PRIVATE-61b349ffd07f4b51a66507ec2f5700d9 674 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 288044.0 0 0.0 13 0.0 887.201 1 temp/specs_ms.mgf674 1 Cosmosiin nan nan 887.2005116799999 nan 1+ OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O10 KMOUJOKENFFTPU-QNDFHXLGSA-N KMOUJOKENFFTPU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61b349ffd07f4b51a66507ec2f5700d9
GNPS2-PRIVATE-b4ba84dfeee84636b4892c4dea98d46f 447 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 9867.11 0 0.0 6 0.0 189.038 0 temp/specs_ms.mgf447 1 3-Methylxanthine nan nan 189.038293432 nan 0+ CN1C2=C(NC=N2)C(=O)NC1=O InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6N4O2 GMSNIKWWOQHZGF-UHFFFAOYSA-N GMSNIKWWOQHZGF Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b4ba84dfeee84636b4892c4dea98d46f
GNPS2-PRIVATE-30aed93ef6e94ffe89b22ad6282f803b 448 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 78020.1 0 0.0 14 0.0 333.105 1 temp/specs_ms.mgf448 1 3-Methylxanthine nan nan 333.105426864 nan 1+ CN1C2=C(NC=N2)C(=O)NC1=O InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6N4O2 GMSNIKWWOQHZGF-UHFFFAOYSA-N GMSNIKWWOQHZGF Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-30aed93ef6e94ffe89b22ad6282f803b
GNPS2-PRIVATE-3462b1df93e5456e842fa00ac3cb9842 449 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 9931.95 0 0.0 6 0.0 168.042 0 temp/specs_ms.mgf449 1 5-Methoxysalicylic acid nan nan 168.042258736 nan 0+ COC1=CC(C(O)=O)=C(O)C=C1 InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H8O4 IZZIWIAOVZOBLF-UHFFFAOYSA-N IZZIWIAOVZOBLF Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3462b1df93e5456e842fa00ac3cb9842
GNPS2-PRIVATE-824d7441d43e4c56b302098a12b975ff 450 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 28664.0 0 0.0 12 0.0 375.053 1 temp/specs_ms.mgf450 1 D-Glucurono-6,3-lactone nan nan 375.053393952 nan 1+ O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H8O6 OGLCQHRZUSEXNB-WHDMSYDLSA-N OGLCQHRZUSEXNB Organoheterocyclic compounds Furofurans Isosorbides Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-824d7441d43e4c56b302098a12b975ff
GNPS2-PRIVATE-0df0f99fdd0343999eb6579e5d8484ab 451 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 23856.3 0 0.0 7 0.0 199.021 0 temp/specs_ms.mgf451 1 D-Glucurono-6,3-lactone nan nan 199.021305976 nan 0+ O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H8O6 OGLCQHRZUSEXNB-WHDMSYDLSA-N OGLCQHRZUSEXNB Organoheterocyclic compounds Furofurans Isosorbides Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0df0f99fdd0343999eb6579e5d8484ab
GNPS2-PRIVATE-0a1e5512451543b6b02bfef690c7bc5f 452 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 57312.9 0 0.0 10 0.0 567.168 1 temp/specs_ms.mgf452 1 Arbutin nan nan 567.1684237040001 nan 1+ OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H16O7 BJRNKVDFDLYUGJ-UHFFFAOYSA-N BJRNKVDFDLYUGJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0a1e5512451543b6b02bfef690c7bc5f
GNPS2-PRIVATE-785f63ca46fb432d8b09990a73f8b614 454 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 235837.0 0 0.0 18 0.0 458.166 1 temp/specs_ms.mgf454 1 Amygdalin nan nan 458.1656866839999 nan 1+ OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A XUCIJNAGGSZNQT-UHFFFAOYSA-N XUCIJNAGGSZNQT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-785f63ca46fb432d8b09990a73f8b614
GNPS2-PRIVATE-b702aadd06a14197a5d9679c296f4c06 462 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3973640.0 0 0.0 14 0.0 341.168 1 temp/specs_ms.mgf462 1 Betonicine nan nan 341.168304552 nan 1+ C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A MUNWAHDYFVYIKH-RITPCOANSA-N MUNWAHDYFVYIKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b702aadd06a14197a5d9679c296f4c06
GNPS2-PRIVATE-057b8b52d3794cdfbe77309d3212a574 455 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 598824.0 0 0.0 11 0.0 937.306 1 temp/specs_ms.mgf455 1 Amygdalin nan nan 937.3060393679998 nan 1+ OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A XUCIJNAGGSZNQT-UHFFFAOYSA-N XUCIJNAGGSZNQT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-057b8b52d3794cdfbe77309d3212a574
GNPS2-PRIVATE-1fc4b5b57299491aa6b171f6fa348157 456 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 134659.0 0 0.0 24 0.0 480.148 1 temp/specs_ms.mgf456 1 Amygdalin nan nan 480.1476286839999 nan 1+ OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A XUCIJNAGGSZNQT-UHFFFAOYSA-N XUCIJNAGGSZNQT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1fc4b5b57299491aa6b171f6fa348157
GNPS2-PRIVATE-a9ff5535ccda497d86ed9cc78254fda9 457 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21396.2 0 0.0 11 0.0 496.122 1 temp/specs_ms.mgf457 1 Amygdalin nan nan 496.1215686839999 nan 1+ OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A XUCIJNAGGSZNQT-UHFFFAOYSA-N XUCIJNAGGSZNQT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a9ff5535ccda497d86ed9cc78254fda9
GNPS2-PRIVATE-6890864418eb4e6a853e139d3b2fbb15 458 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 33312.1 0 0.0 6 0.0 197.154 1 temp/specs_ms.mgf458 1 Cyclohexanone nan nan 197.15360588 nan 1+ O=C1CCCCC1 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H10O JHIVVAPYMSGYDF-UHFFFAOYSA-N JHIVVAPYMSGYDF Organic oxygen compounds Organooxygen compounds Carbonyl compounds mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6890864418eb4e6a853e139d3b2fbb15
GNPS2-PRIVATE-b15ad3b142434ee88e71af3a5bea36c6 459 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 64918.3 0 0.0 10 0.0 279.157 0 temp/specs_ms.mgf459 1 Cyclohexanecarboxylic Acid nan nan 279.156677248 nan 0+ OC(=O)C1CCCCC1 InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H12O2 NZNMSOFKMUBTKW-UHFFFAOYSA-N NZNMSOFKMUBTKW Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b15ad3b142434ee88e71af3a5bea36c6
GNPS2-PRIVATE-f301df2a633b4e8ba3021faf9e4b23bf 673 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1215380.0 0 0.0 16 0.0 433.113 1 temp/specs_ms.mgf673 1 Cosmosiin nan nan 433.1129228399999 nan 1+ OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O10 KMOUJOKENFFTPU-QNDFHXLGSA-N KMOUJOKENFFTPU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f301df2a633b4e8ba3021faf9e4b23bf
GNPS2-PRIVATE-9dbaac7fc28f4584b5463e33f3f50130 672 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 546542.0 0 0.0 13 0.0 301.109 1 temp/specs_ms.mgf672 1 Berberine nan nan 301.10917047609 nan 1+ COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A YBHILYKTIRIUTE-UHFFFAOYSA-N YBHILYKTIRIUTE N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9dbaac7fc28f4584b5463e33f3f50130
GNPS2-PRIVATE-916cff962736480bb3cc5868a0720e0d 488 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27736300.0 0 0.0 16 0.0 258.11 1 temp/specs_ms.mgf488 1 Glycerophosphocholine nan nan 258.11009999 nan 1+ C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-916cff962736480bb3cc5868a0720e0d
GNPS2-PRIVATE-55cad79b08dc4ce59be281e46e5aa259 490 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1358530.0 0 0.0 14 0.0 280.092 1 temp/specs_ms.mgf490 1 Glycerophosphocholine nan nan 280.09204199 nan 1+ C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-55cad79b08dc4ce59be281e46e5aa259
GNPS2-PRIVATE-9c1ea16de9fd43f78d9cd8b0c84f3ca3 540 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2198900.0 0 0.0 11 0.0 259.092 1 temp/specs_ms.mgf540 1 Ribothymidine nan nan 259.092462168 nan 1+ CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N DWRXFEITVBNRMK N/A N/A N/A Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9c1ea16de9fd43f78d9cd8b0c84f3ca3
GNPS2-PRIVATE-50a82279147246efaef0bb43306c7717 491 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10196100.0 0 0.0 19 0.0 515.213 1 temp/specs_ms.mgf491 1 Glycerophosphocholine nan nan 515.21292398 nan 1+ C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-50a82279147246efaef0bb43306c7717
GNPS2-PRIVATE-4858a3d4a41f49a2b067309b96e27a01 518 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5977490.0 0 0.0 18 0.0 493.281 1 temp/specs_ms.mgf518 1 Lenticin nan nan 493.280931632 nan 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4858a3d4a41f49a2b067309b96e27a01
GNPS2-PRIVATE-c9f36e2554fd4ea89402afb8ebc63682 519 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10755.8 0 0.0 11 0.0 285.1 1 temp/specs_ms.mgf519 1 Lenticin nan nan 285.099985816 nan 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c9f36e2554fd4ea89402afb8ebc63682
GNPS2-PRIVATE-b2279e4cd0d447acb46f75d767af49c0 520 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 98570.3 0 0.0 26 0.0 531.237 1 temp/specs_ms.mgf520 1 Lenticin nan nan 531.236813632 nan 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b2279e4cd0d447acb46f75d767af49c0
GNPS2-PRIVATE-6b8825aab60f4a5cb8283fa58b41215f 521 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 93136.9 0 0.0 17 0.0 505.176 1 temp/specs_ms.mgf521 1 Maltotriose nan nan 505.1763109439998 nan 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H32O16 FYGDTMLNYKFZSV-DZOUCCHMSA-N FYGDTMLNYKFZSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b8825aab60f4a5cb8283fa58b41215f
GNPS2-PRIVATE-ffe3594090b348f68f5ea3a402aacfba 522 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 167058.0 0 0.0 14 0.0 487.165 1 temp/specs_ms.mgf522 1 Maltotriose nan nan 487.1651949439998 nan 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H32O16 FYGDTMLNYKFZSV-DZOUCCHMSA-N FYGDTMLNYKFZSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ffe3594090b348f68f5ea3a402aacfba
GNPS2-PRIVATE-6066e326ca174635b1a5522c9683499e 523 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 101893.0 0 0.0 18 0.0 527.158 1 temp/specs_ms.mgf523 1 Maltotriose nan nan 527.1582529439999 nan 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H32O16 FYGDTMLNYKFZSV-DZOUCCHMSA-N FYGDTMLNYKFZSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6066e326ca174635b1a5522c9683499e
GNPS2-PRIVATE-24525e90cba14055a6f8fe478eb4151d 524 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8587830.0 0 0.0 7 0.0 165.069 1 temp/specs_ms.mgf524 1 S-(2-Aminoethyl)-L-cysteine nan nan 165.069224624 nan 1+ NCCSCC(N)C(O)=O InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H12N2O2S GHSJKUNUIHUPDF-UHFFFAOYSA-N GHSJKUNUIHUPDF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-24525e90cba14055a6f8fe478eb4151d
GNPS2-PRIVATE-4d2340a4f2ed491880f37c1be6c3505f 525 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 82008.8 0 0.0 8 0.0 187.051 0 temp/specs_ms.mgf525 1 S-(2-Aminoethyl)-L-cysteine nan nan 187.051166624 nan 0+ NCCSCC(N)C(O)=O InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H12N2O2S GHSJKUNUIHUPDF-UHFFFAOYSA-N GHSJKUNUIHUPDF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4d2340a4f2ed491880f37c1be6c3505f
GNPS2-PRIVATE-9c6af862a9434d13a3890df45de2589b 527 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27116.3 0 0.0 8 0.0 149.059 1 temp/specs_ms.mgf527 1 Tropate nan nan 149.05915418 nan 1+ OCC(C(O)=O)C1=CC=CC=C1 InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O3 JACRWUWPXAESPB-UHFFFAOYSA-N JACRWUWPXAESPB Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9c6af862a9434d13a3890df45de2589b
GNPS2-PRIVATE-a6c79f7d899d4008b00ab86f08022abf 529 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 732359.0 0 0.0 7 0.0 162.021 0 temp/specs_ms.mgf529 1 S-Carboxymethyl-L-cysteine nan nan 162.021388768 nan 0+ NC(CSCC(O)=O)C(O)=O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H9NO4S GBFLZEXEOZUWRN-UHFFFAOYSA-N GBFLZEXEOZUWRN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a6c79f7d899d4008b00ab86f08022abf
GNPS2-PRIVATE-c2cb48adaef841bf84dbfad91dda22ae 530 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 51655.7 0 0.0 8 0.0 202.014 0 temp/specs_ms.mgf530 1 S-Carboxymethyl-L-cysteine nan nan 202.014446768 nan 0+ NC(CSCC(O)=O)C(O)=O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H9NO4S GBFLZEXEOZUWRN-UHFFFAOYSA-N GBFLZEXEOZUWRN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c2cb48adaef841bf84dbfad91dda22ae
GNPS2-PRIVATE-4e2755e5599e482491b160885512ea8e 531 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 809572.0 0 0.0 9 0.0 183.086 0 temp/specs_ms.mgf531 1 L-Iditol nan nan 183.086314168 nan 0+ OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H14O6 FBPFZTCFMRRESA-UNTFVMJOSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4e2755e5599e482491b160885512ea8e
GNPS2-PRIVATE-2129a854d10346c3a8218b516e4e6013 533 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38148.7 0 0.0 10 0.0 387.147 1 temp/specs_ms.mgf533 1 L-Iditol nan nan 387.147294336 nan 1+ OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H14O6 FBPFZTCFMRRESA-UNTFVMJOSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2129a854d10346c3a8218b516e4e6013
GNPS2-PRIVATE-e10a25e30dd84c4ab8780b4578c01211 534 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 31713.7 0 0.0 8 0.0 205.068 1 temp/specs_ms.mgf534 1 L-Iditol nan nan 205.068256168 nan 1+ OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H14O6 FBPFZTCFMRRESA-UNTFVMJOSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e10a25e30dd84c4ab8780b4578c01211
GNPS2-PRIVATE-fcf83263a6f048c09593f753aff0705f 535 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 180008.0 0 0.0 9 0.0 147.065 0 temp/specs_ms.mgf535 1 L-Iditol nan nan 147.065174168 nan 0+ OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H14O6 FBPFZTCFMRRESA-UNTFVMJOSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fcf83263a6f048c09593f753aff0705f
GNPS2-PRIVATE-d46fa990d1a844f7a75f42e78d94d5b2 538 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13789.6 0 0.0 8 0.0 231.11 0 temp/specs_ms.mgf538 1 Pilocarpine nan nan 231.110395752 nan 0+ CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H16N2O2 QCHFTSOMWOSFHM-WPRPVWTQSA-N QCHFTSOMWOSFHM N/A N/A N/A Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d46fa990d1a844f7a75f42e78d94d5b2
GNPS2-PRIVATE-ed017c2db2c74ddfb4ccb65ef8a1d7af 539 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 78095.8 0 0.0 14 0.0 417.25 1 temp/specs_ms.mgf539 1 Pilocarpine nan nan 417.249631504 nan 1+ CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H16N2O2 QCHFTSOMWOSFHM-WPRPVWTQSA-N QCHFTSOMWOSFHM N/A N/A N/A Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ed017c2db2c74ddfb4ccb65ef8a1d7af
GNPS2-PRIVATE-104b557a3679417d88b278cbee7841d1 517 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 200487.0 0 0.0 10 0.0 269.126 1 temp/specs_ms.mgf517 1 Lenticin nan nan 269.126045816 nan 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-104b557a3679417d88b278cbee7841d1
GNPS2-PRIVATE-e241aa66c3744e09b36ab7e9dd249e5e 516 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2211250.0 0 0.0 16 0.0 515.263 1 temp/specs_ms.mgf516 1 Lenticin nan nan 515.262873632 nan 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e241aa66c3744e09b36ab7e9dd249e5e
GNPS2-PRIVATE-2121e666dbe34850bf539e93352eb69d 515 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3509650.0 0 0.0 10 0.0 247.144 1 temp/specs_ms.mgf515 1 Lenticin nan nan 247.144103816 nan 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2121e666dbe34850bf539e93352eb69d
GNPS2-PRIVATE-82362259f07640af9172c338f494c654 501 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 57141.3 0 0.0 11 0.0 245.103 1 temp/specs_ms.mgf501 1 Niacinamide nan nan 245.103301624 nan 1+ NC(=O)C1=CC=CN=C1 InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6N2O DFPAKSUCGFBDDF-UHFFFAOYSA-N DFPAKSUCGFBDDF Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-82362259f07640af9172c338f494c654
GNPS2-PRIVATE-363a8f10ca6040468818db3533e45fc5 492 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 192750.0 0 0.0 16 0.0 375.129 1 temp/specs_ms.mgf492 1 Geniposidic acid nan nan 375.1285729039999 nan 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-363a8f10ca6040468818db3533e45fc5
GNPS2-PRIVATE-0474fb995cdc453687c17bba1748a851 493 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 42442.0 0 0.0 14 0.0 357.117 1 temp/specs_ms.mgf493 1 Geniposidic acid nan nan 357.1174569039999 nan 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0474fb995cdc453687c17bba1748a851
GNPS2-PRIVATE-d9f39d98579a4edb9c67c2c10369b03b 494 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 57921.9 0 0.0 8 0.0 771.232 1 temp/specs_ms.mgf494 1 Geniposidic acid nan nan 771.2318118079999 nan 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d9f39d98579a4edb9c67c2c10369b03b
GNPS2-PRIVATE-56b30e3f0b974d8e94199cb092a65313 495 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 176440.0 0 0.0 18 0.0 397.111 1 temp/specs_ms.mgf495 1 Geniposidic acid nan nan 397.1105149039999 nan 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-56b30e3f0b974d8e94199cb092a65313
GNPS2-PRIVATE-f0edf5aeeabc4cdba9d81fe56b1fe48b 496 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 31735.1 0 0.0 8 0.0 749.25 1 temp/specs_ms.mgf496 1 Geniposidic acid nan nan 749.2498698079999 nan 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f0edf5aeeabc4cdba9d81fe56b1fe48b
GNPS2-PRIVATE-0f148f57c69a4837baf106a551727eef 497 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 16530.7 0 0.0 9 0.0 413.084 1 temp/specs_ms.mgf497 1 Geniposidic acid nan nan 413.0844549039999 nan 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0f148f57c69a4837baf106a551727eef
GNPS2-PRIVATE-00d74ec343b34cac8a69e30f35aa4c4a 499 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 31220.6 0 0.0 16 0.0 479.094 1 temp/specs_ms.mgf499 1 Flavin mononucleotide nan nan 479.093832882 nan 1+ CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H21N4O9P FVTCRASFADXXNN-SCRDCRAPSA-N FVTCRASFADXXNN N/A N/A N/A Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-00d74ec343b34cac8a69e30f35aa4c4a
GNPS2-PRIVATE-eeb57f60063f42ea865e382b74b9b877 665 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 12619.1 0 0.0 14 0.0 303.159 1 temp/specs_ms.mgf665 1 Enterodiol nan nan 303.159085184 nan 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eeb57f60063f42ea865e382b74b9b877
GNPS2-PRIVATE-03685af1ba3a4a84999ef9de5997193a 514 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5787280.0 0 0.0 12 0.0 246.137 0 temp/specs_ms.mgf514 1 Lenticin nan nan 246.136827816 nan 0+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-03685af1ba3a4a84999ef9de5997193a
GNPS2-PRIVATE-e3b184ea85b5476a854e62d615b723c1 505 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18801.5 0 0.0 8 0.0 181.026 0 temp/specs_ms.mgf505 1 Mesifurane nan nan 181.02615218 nan 0+ COC1=C(C)OC(C)C1=O InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H10O3 SIMKGHMLPVDSJE-UHFFFAOYSA-N SIMKGHMLPVDSJE Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e3b184ea85b5476a854e62d615b723c1
GNPS2-PRIVATE-3bb3864f2c804a8b871556a50e036153 506 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21724.5 0 0.0 10 0.0 347.095 1 temp/specs_ms.mgf506 1 Levoglucosan nan nan 347.09486484 nan 1+ [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H10O5 TWNIBLMWSKIRAT-VFUOTHLCSA-N TWNIBLMWSKIRAT N/A N/A N/A Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3bb3864f2c804a8b871556a50e036153
GNPS2-PRIVATE-12e7027177da48179b7d8ba6120ddc1c 664 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18935.2 0 0.0 11 0.0 291.026 1 temp/specs_ms.mgf664 1 Coumesterol nan nan 291.02639135600003 nan 1+ OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H8O5 ZZIALNLLNHEQPJ-UHFFFAOYSA-N ZZIALNLLNHEQPJ Phenylpropanoids and polyketides Isoflavonoids Coumestans Isoflavonoids Coumestan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-12e7027177da48179b7d8ba6120ddc1c
GNPS2-PRIVATE-f4d242e29cdf473b859571ead0cd25a6 663 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 39444.5 0 0.0 15 0.0 559.064 1 temp/specs_ms.mgf663 1 Coumesterol nan nan 559.0635647120001 nan 1+ OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H8O5 ZZIALNLLNHEQPJ-UHFFFAOYSA-N ZZIALNLLNHEQPJ Phenylpropanoids and polyketides Isoflavonoids Coumestans Isoflavonoids Coumestan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f4d242e29cdf473b859571ead0cd25a6
GNPS2-PRIVATE-d265cda92e12406a90ddb914b193abee 509 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 127380.0 0 0.0 14 0.0 325.113 1 temp/specs_ms.mgf509 1 Levoglucosan nan nan 325.11292284 nan 1+ [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H10O5 TWNIBLMWSKIRAT-VFUOTHLCSA-N TWNIBLMWSKIRAT N/A N/A N/A Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d265cda92e12406a90ddb914b193abee
GNPS2-PRIVATE-2335d2256aaf4c148a124fc6637ebe41 512 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38726.3 0 0.0 10 0.0 197.09 1 temp/specs_ms.mgf512 1 N2-Acetylornithine nan nan 197.089660308 nan 1+ CC(=O)N[C@@H](CCCN)C(O)=O InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N JRLGPAXAGHMNOL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2335d2256aaf4c148a124fc6637ebe41
GNPS2-PRIVATE-311e940ee2c544738908d4fe0afd0e82 513 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13265.3 0 0.0 6 0.0 203.053 0 temp/specs_ms.mgf513 1 scyllo-Inositol nan nan 203.052606104 nan 0+ O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H12O6 CDAISMWEOUEBRE-CDRYSYESSA-N CDAISMWEOUEBRE Organic oxygen compounds Organooxygen compounds Alcohols and polyols Polyols Cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-311e940ee2c544738908d4fe0afd0e82
GNPS2-PRIVATE-adbf84d845354fbb9d289cfdb6a2f5c7 238 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14944.9 0 0.0 8 0.0 579.142 1 temp/specs_ms.mgf238 1 Imperatorin nan nan 579.141575856 nan 1+ CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H14O4 OLOOJGVNMBJLLR-UHFFFAOYSA-N OLOOJGVNMBJLLR Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-adbf84d845354fbb9d289cfdb6a2f5c7
GNPS2-PRIVATE-dd0bbc6a360a49c0aa9af590b1e3570b 275 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4173.78 0 0.0 9 0.0 493.183 1 temp/specs_ms.mgf275 1 Limonin nan nan 493.1832859199999 nan 1+ CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C26H30O8 KBDSLGBFQAGHBE-UHFFFAOYSA-N KBDSLGBFQAGHBE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dd0bbc6a360a49c0aa9af590b1e3570b
GNPS2-PRIVATE-8f144c5eb9554d78ae43823ea3c7b9c3 236 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 447195.0 0 0.0 13 0.0 293.078 1 temp/specs_ms.mgf236 1 Imperatorin nan nan 293.078426928 nan 1+ CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H14O4 OLOOJGVNMBJLLR-UHFFFAOYSA-N OLOOJGVNMBJLLR Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8f144c5eb9554d78ae43823ea3c7b9c3
GNPS2-PRIVATE-1261c95d2206410d965bcb951aef0d06 40 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 61580.3 0 0.0 11 0.0 511.339 1 temp/specs_ms.mgf40 1 Asiatic acid nan nan 511.3393926359999 nan 1+ OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O5 JXSVIVRDWWRQRT-UYDOISQJSA-N JXSVIVRDWWRQRT Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1261c95d2206410d965bcb951aef0d06
GNPS2-PRIVATE-688ba40334d6432485c4a216a75445f0 859 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 6984880.0 0 0.0 21 0.0 585.327 1 temp/specs_ms.mgf859 1 Cholic Acid Acyl Glucuronide nan nan 585.3269384 nan 1+ C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O11 AIUGVBWFKAVAIZ-SXYQVCRBSA-N AIUGVBWFKAVAIZ Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-688ba40334d6432485c4a216a75445f0
GNPS2-PRIVATE-6325124ee3cd4e3ebebf8169111e31a9 860 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 6946400.0 0 0.0 21 0.0 586.358 1 temp/specs_ms.mgf860 1 Ursodeoxycholic Acid-3-O-Beta-D-glucuronide nan nan 586.3582153 nan 1+ C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O10 GDNGOAUIUTXUES-HRDSWUDVSA-N GDNGOAUIUTXUES N/A N/A N/A Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6325124ee3cd4e3ebebf8169111e31a9
GNPS2-PRIVATE-272a490acd0c4261b9da00648f1c395c 861 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 3930660.0 0 0.0 22 0.0 598.213 1 temp/specs_ms.mgf861 1 BisphenolABis-(b-D-glucuronide) nan nan 598.2126465 nan 1+ CC(C)(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=C(C=C3)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C27H32O14/c1-27(2,11-3-7-13(8-4-11)38-25-19(32)15(28)17(30)21(40-25)23(34)35)12-5-9-14(10-6-12)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h3-10,15-22,25-26,28-33H,1-2H3,(H,34,35)(H,36,37)/t15-,16?,17-,18-,19+,20?,21-,22-,25+,26+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H32O14 ABSNOFSDPWIKPP-PLDRNLQLSA-N ABSNOFSDPWIKPP N/A N/A N/A Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-272a490acd0c4261b9da00648f1c395c
GNPS2-PRIVATE-53ea507d28a4492ebcaacf1dc1106c14 862 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 9156650.0 0 0.0 23 0.0 602.353 1 temp/specs_ms.mgf862 1 Beta-Muricholic Acid Glucuronide Conjugate 4 nan nan 602.353088 nan 1+ C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23+,24+,25-,26+,28-,29-,30-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O11 XPBXRQXFXJGCIA-DVHZWPHASA-N XPBXRQXFXJGCIA N/A N/A N/A Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-53ea507d28a4492ebcaacf1dc1106c14
GNPS2-PRIVATE-3078a4755e804105abf95e78abaf3798 863 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2453230.0 0 0.0 19 0.0 620.128 1 temp/specs_ms.mgf863 1 Bisphenol S Bis-b-d-Glucuronide nan nan 620.1277466 nan 1+ C1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)S(=O)(=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C24H26O16S/c25-13-15(27)19(21(31)32)39-23(17(13)29)37-9-1-5-11(6-2-9)41(35,36)12-7-3-10(4-8-12)38-24-18(30)14(26)16(28)20(40-24)22(33)34/h1-8,13-20,23-30H,(H,31,32)(H,33,34)/t13-,14-,15-,16-,17+,18+,19-,20-,23+,24+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H26O16S BYULAZKNHSDKSB-BLIYCHAISA-N BYULAZKNHSDKSB N/A N/A N/A Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3078a4755e804105abf95e78abaf3798
GNPS2-PRIVATE-c70a15bf1b734acf879345de2cac6701 864 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 299323.0 0 0.0 25 0.0 626.353 1 temp/specs_ms.mgf864 1 Glycohyodeoxycholic Acid 3-O-Beta-Glucuronide Disodium Salt nan nan 626.3534546 nan 1+ C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C32H51NO11/c1-15(4-7-23(35)33-14-24(36)37)18-5-6-19-17-13-22(34)21-12-16(8-10-32(21,3)20(17)9-11-31(18,19)2)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16?,17+,18-,19+,20+,21+,22+,25+,26+,27-,28+,30-,31-,32-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C32H51NO11 PWPUUBCOUBVDJN-PJISRTLRSA-N PWPUUBCOUBVDJN N/A N/A N/A Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c70a15bf1b734acf879345de2cac6701
GNPS2-PRIVATE-ef707e3b83e44859a1cf05dc199efbdb 865 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 326814.0 0 0.0 24 0.0 626.354 1 temp/specs_ms.mgf865 1 Glycochenodeoxycholic Acid-3-O-Beta-glucuronide nan nan 626.3534875 nan 1+ C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C32H51NO11 ABFZMYIIUREPLL-ASWJIRIHSA-N ABFZMYIIUREPLL Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ef707e3b83e44859a1cf05dc199efbdb
GNPS2-PRIVATE-124c5e7f9127400ca85bdfb1817182b8 866 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1142660.0 0 0.0 22 0.0 626.354 1 temp/specs_ms.mgf866 1 Glycodeoxycholic Acid-3-O-Beta-glucuronide nan nan 626.3534875 nan 1+ C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H](C([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16-,17-,18+,19-,20+,21+,22+,25?,26+,27-,28+,30-,31+,32-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C32H51NO11 MAOYDRTVUKYHRQ-XIYMWUFISA-N MAOYDRTVUKYHRQ N/A N/A N/A Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-124c5e7f9127400ca85bdfb1817182b8
GNPS2-PRIVATE-0631ab45af2f4a479f6a686922b5e0e7 867 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 9368400.0 0 0.0 26 0.0 647.379 1 temp/specs_ms.mgf867 1 18alpha-Glycyrrhetinic Acid 3-O-beta-D-Glucuronide nan nan 647.3789739 nan 1+ C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21+,22+,23+,24+,25-,26+,27-,29-,32-,33+,34+,35-,36-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C36H54O10 HLDYLAJAWSKPFZ-QHTHLUDZSA-N HLDYLAJAWSKPFZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0631ab45af2f4a479f6a686922b5e0e7
GNPS2-PRIVATE-633c1315cf9348f2b158b79a136b4194 868 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 6679090.0 0 0.0 28 0.0 647.379 1 temp/specs_ms.mgf868 1 Glycyrrhetic Acid 3-O-Beta-D-Glucuronide nan nan 647.3789739 nan 1+ C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C36H54O10 HLDYLAJAWSKPFZ-QDPIGISRSA-N HLDYLAJAWSKPFZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-633c1315cf9348f2b158b79a136b4194
GNPS2-PRIVATE-f4b609b53f9243eb81039029f15f839d 869 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 779508.0 0 0.0 21 0.0 661.395 1 temp/specs_ms.mgf869 1 Gypsogenin-3-O-glucuronide nan nan 661.394624 nan 1+ C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O InChI=1S/C37H56O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,19,21-28,30,39-41H,9-18H2,1-7H3,(H,43,44)/t21-,22+,23+,24-,25-,26-,27+,28-,30+,33-,34-,35+,36+,37-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C37H56O10 LHZZULHOQSQSJN-UPGAAKEKSA-N LHZZULHOQSQSJN Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f4b609b53f9243eb81039029f15f839d
GNPS2-PRIVATE-e8278c6807034f40be90a371f0ad318b 870 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5039520.0 0 0.0 44 0.0 827.829 1 temp/specs_ms.mgf870 1 3,3',5'-Triiodo-L-thyronine O-Beta-D-Glucuronide nan nan 827.8294158 nan 1+ C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I InChI=1S/C21H20I3NO10/c22-9-3-7(4-12(25)19(29)30)1-2-13(9)33-8-5-10(23)17(11(24)6-8)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-3,5-6,12,14-16,18,21,26-28H,4,25H2,(H,29,30)(H,31,32)/t12-,14-,15-,16+,18-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20I3NO10 JEHVAYWAGFSNHA-ZDXOGFQLSA-N JEHVAYWAGFSNHA N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e8278c6807034f40be90a371f0ad318b
GNPS2-PRIVATE-4ce8001f2b014843ac396c2d4df00847 871 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 10095600.0 0 0.0 48 0.0 953.726 1 temp/specs_ms.mgf871 1 Thyroxine 4’-O-beta-D-Glucuronide nan nan 953.7260638 nan 1+ C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I)I)C[C@@H](C(=O)O)N InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H19I4NO10 RGHRJBIKIYUHEV-OBOXGAGSSA-N RGHRJBIKIYUHEV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4ce8001f2b014843ac396c2d4df00847
GNPS2-PRIVATE-aeab8c9975c44a1fa88e4621c1f03a40 747 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 11045.1 0 0.0 5 0.0 597.282 1 temp/specs_ms.mgf747 1 Cucurbitacin B nan nan 597.282426432 nan 1+ CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C32H46O8 IXQKXEUSCPEQRD-OUKQBFOZSA-N IXQKXEUSCPEQRD Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins Triterpenoids Cucurbitane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aeab8c9975c44a1fa88e4621c1f03a40
GNPS2-PRIVATE-bbf42d0edf214b429dfbbb563c8f894a 746 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1450160.0 0 0.0 14 0.0 581.308 1 temp/specs_ms.mgf746 1 Cucurbitacin B nan nan 581.308486432 nan 1+ CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C32H46O8 IXQKXEUSCPEQRD-OUKQBFOZSA-N IXQKXEUSCPEQRD Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins Triterpenoids Cucurbitane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bbf42d0edf214b429dfbbb563c8f894a
GNPS2-PRIVATE-538538dbc2f84295afb58fbd91c56728 745 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 651929.0 0 0.0 26 0.0 559.327 1 temp/specs_ms.mgf745 1 Cucurbitacin B nan nan 559.326544432 nan 1+ CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C32H46O8 IXQKXEUSCPEQRD-OUKQBFOZSA-N IXQKXEUSCPEQRD Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins Triterpenoids Cucurbitane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-538538dbc2f84295afb58fbd91c56728
GNPS2-PRIVATE-509266ef5606437a82776d3cd28a696d 744 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14879.4 0 0.0 8 0.0 553.183 1 temp/specs_ms.mgf744 1 Nomilin nan nan 553.183440668 nan 1+ CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O9 KPDOJFFZKAUIOE-UHFFFAOYSA-N KPDOJFFZKAUIOE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-509266ef5606437a82776d3cd28a696d
GNPS2-PRIVATE-b8d4cf7259bf42bc8c79b894a858b9ac 743 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 32159.4 0 0.0 27 0.0 537.209 1 temp/specs_ms.mgf743 1 Nomilin nan nan 537.209500668 nan 1+ CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O9 KPDOJFFZKAUIOE-UHFFFAOYSA-N KPDOJFFZKAUIOE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b8d4cf7259bf42bc8c79b894a858b9ac
GNPS2-PRIVATE-a3bd42d10d6e41418f0f7374a0e89ad2 38 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 54826.4 0 0.0 21 0.0 489.357 1 temp/specs_ms.mgf38 1 Asiatic acid nan nan 489.3574506359999 nan 1+ OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O5 JXSVIVRDWWRQRT-UYDOISQJSA-N JXSVIVRDWWRQRT Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a3bd42d10d6e41418f0f7374a0e89ad2
GNPS2-PRIVATE-82ada241cd95419199fe199c7f598249 858 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1830550.0 0 0.0 26 0.0 585.327 1 temp/specs_ms.mgf858 1 Cholic Acid 3-O-Beta-Glucuronide nan nan 585.3269384 nan 1+ C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)O)C InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-82ada241cd95419199fe199c7f598249
GNPS2-PRIVATE-f927118f5c85460fa7bb08dc3d4721ca 857 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 833533.0 0 0.0 19 0.0 577.373 1 temp/specs_ms.mgf857 1 25-Hydroxyvitamin D3 3-Glucuronide nan nan 577.3734946 nan 1+ C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=C/C=C\3/C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C InChI=1S/C33H52O8/c1-19-10-13-23(40-31-28(36)26(34)27(35)29(41-31)30(37)38)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)39/h11-12,20,23-29,31,34-36,39H,1,6-10,13-18H2,2-5H3,(H,37,38)/b21-11?,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31-,33-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C33H52O8 RYOQRDXVFJRWFJ-VSPJZSAXSA-N RYOQRDXVFJRWFJ N/A N/A N/A Steroids Vitamin D3 and derivatives Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f927118f5c85460fa7bb08dc3d4721ca
GNPS2-PRIVATE-240969b55da048378a5a310d677ea636 856 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 179900.0 0 0.0 21 0.0 569.332 1 temp/specs_ms.mgf856 1 Chenodeoxycholic Acid 24-Acyl-β-D-Glucuronide nan nan 569.3320237 nan 1+ C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O10 ZTJBLIAPAIPNJE-BWGRGVIUSA-N ZTJBLIAPAIPNJE Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-240969b55da048378a5a310d677ea636
GNPS2-PRIVATE-fe4b853966d244768a92d5a600c4d9b2 845 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 3425160.0 0 0.0 22 0.0 512.285 1 temp/specs_ms.mgf845 1 Steviol Acyl Glucuronide nan nan 512.2851563 nan 1+ C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O InChI=1S/C26H38O9/c1-13-11-25-9-5-14-23(2,15(25)6-10-26(13,33)12-25)7-4-8-24(14,3)22(32)35-21-18(29)16(27)17(28)19(34-21)20(30)31/h14-19,21,27-29,33H,1,4-12H2,2-3H3,(H,30,31)/t14-,15-,16?,17?,18?,19?,21?,23+,24+,25+,26-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C26H38O9 UWKMRMSZJBDGGY-OEVVWQNPSA-N UWKMRMSZJBDGGY Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fe4b853966d244768a92d5a600c4d9b2
GNPS2-PRIVATE-55a3f6f90fc94d7f8d4aba6277979b7e 837 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1077640.0 0 0.0 26 0.0 480.223 1 temp/specs_ms.mgf837 1 16a-Hydroxyestrone 16-b-D-Glucuronide Sodium Salt nan nan 480.2229004 nan 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H30O9 JLYJQBHANCHTOW-OWYKRJLGSA-N JLYJQBHANCHTOW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-55a3f6f90fc94d7f8d4aba6277979b7e
GNPS2-PRIVATE-2ba1dde3b97c4480a6b523628026977a 838 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 93298.3 0 0.0 17 0.0 486.972 1 temp/specs_ms.mgf838 1 Triclosan O-beta-D-Glucuronide nan nan 486.97247 nan 1+ C1=CC(=C(C=C1Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC3=C(C=C(C=C3)Cl)Cl InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H15Cl3O8 DNYVWBJVOYZRCX-RNGZQALNSA-N DNYVWBJVOYZRCX Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2ba1dde3b97c4480a6b523628026977a
GNPS2-PRIVATE-18468c91f9994f73a36523f90ef51036 839 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1356740.0 0 0.0 22 0.0 495.077 1 temp/specs_ms.mgf839 1 Hibifolin CRS nan nan 495.0769313 nan 1+ C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O14 KHVMAMXQPVHXTJ-ORYXKJSJSA-N KHVMAMXQPVHXTJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-18468c91f9994f73a36523f90ef51036
GNPS2-PRIVATE-4c3720d7c7514ec59c421f504892eb6d 840 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 326045.0 0 0.0 17 0.0 501.248 1 temp/specs_ms.mgf840 1 Etonogestrel beta-D-Glucuronide nan nan 501.2482941 nan 1+ CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35 InChI=1S/C28H36O8/c1-4-27-13-14(3)20-17-9-7-16(29)12-15(17)6-8-18(20)19(27)10-11-28(27,5-2)36-26-23(32)21(30)22(31)24(35-26)25(33)34/h2,12,17-24,26,30-32H,3-4,6-11,13H2,1H3,(H,33,34)/t17-,18-,19-,20+,21-,22-,23+,24-,26-,27-,28-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A ZEIPQROXKPESNS-UYWVDHFESA-N ZEIPQROXKPESNS Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4c3720d7c7514ec59c421f504892eb6d
GNPS2-PRIVATE-fd13dc0012e940c4b5515c086cd8d9e9 841 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 546164.0 0 0.0 22 0.0 507.259 1 temp/specs_ms.mgf841 1 11Alpha-Hydroxy Progesterone Beta-D-Glucuronide nan nan 507.2588588 nan 1+ CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H38O9 WVTMNZAPPOMZST-RKCIHFDFSA-N WVTMNZAPPOMZST Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fd13dc0012e940c4b5515c086cd8d9e9
GNPS2-PRIVATE-3daa28efcde14720b1c9dad78b376405 842 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 368642.0 0 0.0 17 0.0 511.054 1 temp/specs_ms.mgf842 1 Daidzein7-Beta-D-Glucuronide4’-SulfateDisodiumSalt nan nan 511.0540876 nan 1+ C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O InChI=1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O13S GFHHFNZYJNKWPT-ZFORQUDYSA-N GFHHFNZYJNKWPT Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3daa28efcde14720b1c9dad78b376405
GNPS2-PRIVATE-90d016e89eab4e91b6d170798e5ee603 843 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 24060200.0 0 0.0 18 0.0 512.227 1 temp/specs_ms.mgf843 1 4’-O-BenzylBisphenolABeta-D-Glucuronide nan nan 512.227417 nan 1+ CC(C)(C1=CC=C(C=C1)OCC2=CC=CC=C2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C28H30O8/c1-28(2,18-8-12-20(13-9-18)34-16-17-6-4-3-5-7-17)19-10-14-21(15-11-19)35-27-24(31)22(29)23(30)25(36-27)26(32)33/h3-15,22-25,27,29-31H,16H2,1-2H3,(H,32,33)/t22-,23-,24+,25-,27+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H30O8 IPNOLPOOJSMDMO-GAYSTUHSSA-N IPNOLPOOJSMDMO N/A N/A N/A Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-90d016e89eab4e91b6d170798e5ee603
GNPS2-PRIVATE-48996bfb2f3f4222a89621a496001157 844 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 17535800.0 0 0.0 23 0.0 512.285 1 temp/specs_ms.mgf844 1 isosteviol acyl-b-D-glucuronide nan nan 512.2850952 nan 1+ C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C InChI=1S/C26H38O9/c1-23-9-5-14-24(2)7-4-8-25(3,13(24)6-10-26(14,12-23)11-15(23)27)22(33)35-21-18(30)16(28)17(29)19(34-21)20(31)32/h13-14,16-19,21,28-30H,4-12H2,1-3H3,(H,31,32)/t13-,14-,16-,17-,18+,19-,21-,23-,24+,25+,26-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C26H38O9 HIZZTUWFGBYLHI-QNMZKQGNSA-N HIZZTUWFGBYLHI Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Norkaurane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-48996bfb2f3f4222a89621a496001157
GNPS2-PRIVATE-b2c2e6572e734dad920609c893c8d203 846 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5503810.0 0 0.0 22 0.0 512.322 1 temp/specs_ms.mgf846 1 pregnanolone 3-b-D-glucuronide nan nan 512.3217163 nan 1+ CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C InChI=1S/C27H42O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h14-23,25,29-31H,4-12H2,1-3H3,(H,32,33)/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23+,25-,26+,27-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H42O8 MTPPQBWTGIHMPB-IAIFGNTJSA-N MTPPQBWTGIHMPB Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b2c2e6572e734dad920609c893c8d203
GNPS2-PRIVATE-f6561a9d46a848479306b55804dbd93f 855 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 49276.0 0 0.0 13 0.0 569.332 1 temp/specs_ms.mgf855 1 Ursodeoxycholic Acid Acyl-Beta-D-glucuronide nan nan 569.3320237 nan 1+ C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O10 ZTJBLIAPAIPNJE-HRDSWUDVSA-N ZTJBLIAPAIPNJE N/A N/A N/A Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f6561a9d46a848479306b55804dbd93f
GNPS2-PRIVATE-a3f2d29449684e33867b03ef8a1295aa 847 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 467829.0 0 0.0 18 0.0 514.338 1 temp/specs_ms.mgf847 1 Pregnanediol-3-Glucuronide nan nan 514.3375244 nan 1+ C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C)O InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H44O8 ZFFFJLDTCLJDHL-JQYCEVDMSA-N ZFFFJLDTCLJDHL Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a3f2d29449684e33867b03ef8a1295aa
GNPS2-PRIVATE-c3436a57f305436696ff51c1b1a65ac0 848 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 245997.0 0 0.0 19 0.0 527.049 1 temp/specs_ms.mgf848 1 Genistein 7-Beta-D-Glucuronide 4’-Sulfate nan nan 527.0490023 nan 1+ C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O InChI=1S/C21H18O14S/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O14S KYWPDPYIBFQJOX-ZFORQUDYSA-N KYWPDPYIBFQJOX N/A N/A N/A Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c3436a57f305436696ff51c1b1a65ac0
GNPS2-PRIVATE-77e48d7249e14219b4483fe279db529a 849 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 50741.1 0 0.0 16 0.0 527.049 1 temp/specs_ms.mgf849 1 Genistein-7-sulfate 4’-b-D-glucuronide nan nan 527.0490023 nan 1+ C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O14S SQCSMLZKGFBVFL-ZFORQUDYSA-N SQCSMLZKGFBVFL Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-77e48d7249e14219b4483fe279db529a
GNPS2-PRIVATE-edfc82d1307841f291f62e10043f7953 850 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2603980.0 0 0.0 23 0.0 539.249 1 temp/specs_ms.mgf850 1 Cortisol 21-Beta-D-Glucuronide nan nan 539.248688 nan 1+ C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C)O InChI=1S/C27H38O11/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35/h9,14-16,18-22,24,29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35)/t14-,15-,16-,18+,19-,20-,21+,22-,24+,25-,26-,27-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H38O11 SXDBDFVHISOKJP-YXSMBZLISA-N SXDBDFVHISOKJP Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-edfc82d1307841f291f62e10043f7953
GNPS2-PRIVATE-350ed9314822476790526e8344eecd29 851 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 10177800.0 0 0.0 20 0.0 545.165 1 temp/specs_ms.mgf851 1 Curcumin Beta-D-Glucuronide nan nan 545.1653523 nan 1+ COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC)O InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H28O12 BNSAVBGHRVFVNN-XSCLDSQRSA-N BNSAVBGHRVFVNN Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-350ed9314822476790526e8344eecd29
GNPS2-PRIVATE-06fa192c5ba6418586d3c2db837593b3 852 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 189772.0 0 0.0 20 0.0 553.337 1 temp/specs_ms.mgf852 1 lithocholic acid 3-O-glucuronide nan nan 553.3371091 nan 1+ C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O9 GIQXKAXWRLHLDD-VOJQCDQYSA-N GIQXKAXWRLHLDD Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-06fa192c5ba6418586d3c2db837593b3
GNPS2-PRIVATE-063e415981f143d581d8abba236afa6c 853 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 360651.0 0 0.0 21 0.0 553.337 1 temp/specs_ms.mgf853 1 lithocholic Acid 24-Acyl-O-beta-D-glucuronide nan nan 553.3371091 nan 1+ C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O9 YRGNGOBHHWKRFH-VYACWCJYSA-N YRGNGOBHHWKRFH Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-063e415981f143d581d8abba236afa6c
GNPS2-PRIVATE-d2e315de68ec4513a08ad44ed263f3f2 854 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1127510.0 0 0.0 23 0.0 569.332 1 temp/specs_ms.mgf854 1 Deoxycholic Acid 3-O-Beta-D-Glucuronide nan nan 569.3320237 nan 1+ C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](CC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17?,18-,19+,20?,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O10 NNEIBJNHWVDJBA-SOCHZDMXSA-N NNEIBJNHWVDJBA N/A N/A N/A Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d2e315de68ec4513a08ad44ed263f3f2
GNPS2-PRIVATE-8f88046b550548119228b7286cf4cf32 39 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 54451.4 0 0.0 20 0.0 471.346 1 temp/specs_ms.mgf39 1 Asiatic acid nan nan 471.3463346359999 nan 1+ OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O5 JXSVIVRDWWRQRT-UYDOISQJSA-N JXSVIVRDWWRQRT Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8f88046b550548119228b7286cf4cf32
GNPS2-PRIVATE-f491e1dd4d654867b235226f91d14c90 41 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 432621.0 0 0.0 21 0.0 453.336 1 temp/specs_ms.mgf41 1 Asiatic acid nan nan 453.3363106359999 nan 1+ OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O5 JXSVIVRDWWRQRT-UYDOISQJSA-N JXSVIVRDWWRQRT Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f491e1dd4d654867b235226f91d14c90
GNPS2-PRIVATE-e4dab709f2b14d179442b46314be2c91 88 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 19558.1 0 0.0 11 0.0 303.099 1 temp/specs_ms.mgf88 1 (S)-Abscisic acid nan nan 303.09931712 nan 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e4dab709f2b14d179442b46314be2c91
GNPS2-PRIVATE-034239806537441ea8bd8b8664eef300 42 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22753.2 0 0.0 7 0.0 197.154 1 temp/specs_ms.mgf42 1 (-)-Bornyl acetate nan nan 197.15360588 nan 1+ CC(=O)O[C@@H]1CC2CC[C@@]1(C)C2(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H20O2 KGEKLUUHTZCSIP-GTFYECCDSA-N KGEKLUUHTZCSIP Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Camphane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-034239806537441ea8bd8b8664eef300
GNPS2-PRIVATE-44a7b6cc2e5d4ebcbe7412d8b093392a 67 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20086.0 0 0.0 11 0.0 433.105 0 temp/specs_ms.mgf67 1 Rotenone nan nan 433.104796424 nan 0+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-44a7b6cc2e5d4ebcbe7412d8b093392a
GNPS2-PRIVATE-dbc7b51b3126499ca9e8dcdf175244d4 68 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1300690.0 0 0.0 19 0.0 443.097 1 temp/specs_ms.mgf68 1 (−)-Epicatechin gallate nan nan 443.0972727759999 nan 1+ OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H18O10 LSHVYAFMTMFKBA-TZIWHRDSSA-N LSHVYAFMTMFKBA Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dbc7b51b3126499ca9e8dcdf175244d4
GNPS2-PRIVATE-23a1c9f81af244e39c836b2accb6174b 69 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 207200.0 0 0.0 22 0.0 581.186 1 temp/specs_ms.mgf69 1 Narirutin nan nan 581.1864817039999 nan 1+ CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H32O14 HXTFHSYLYXVTHC-UHFFFAOYSA-N HXTFHSYLYXVTHC Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-23a1c9f81af244e39c836b2accb6174b
GNPS2-PRIVATE-466d344ad1af47a3958d553bcd72c4d7 71 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36133.0 0 0.0 16 0.0 619.142 1 temp/specs_ms.mgf71 1 Narirutin nan nan 619.1423637039999 nan 1+ CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H32O14 HXTFHSYLYXVTHC-UHFFFAOYSA-N HXTFHSYLYXVTHC Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-466d344ad1af47a3958d553bcd72c4d7
GNPS2-PRIVATE-9472caa98c0d487581e066a7d0f8b3f7 741 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 39702.4 0 0.0 19 0.0 515.228 1 temp/specs_ms.mgf741 1 Nomilin nan nan 515.227558668 nan 1+ CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O9 KPDOJFFZKAUIOE-UHFFFAOYSA-N KPDOJFFZKAUIOE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9472caa98c0d487581e066a7d0f8b3f7
GNPS2-PRIVATE-3949686779b9454289082e5692679290 73 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2349820.0 0 0.0 14 0.0 309.178 1 temp/specs_ms.mgf73 1 Proline Beta nan nan 309.178475312 nan 1+ C[N+]1(C)CCC[C@H]1C([O-])=O InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A CMUNUTVVOOHQPW-LURJTMIESA-N CMUNUTVVOOHQPW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3949686779b9454289082e5692679290
GNPS2-PRIVATE-565c07852e4943a7926f6cb30cab6bbe 74 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 39023.4 0 0.0 8 0.0 166.084 1 temp/specs_ms.mgf74 1 Proline Beta nan nan 166.083846656 nan 1+ C[N+]1(C)CCC[C@H]1C([O-])=O InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A CMUNUTVVOOHQPW-LURJTMIESA-N CMUNUTVVOOHQPW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-565c07852e4943a7926f6cb30cab6bbe
GNPS2-PRIVATE-0290d2faf9944f4f86efa2b4ad3db3c3 75 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8202510.0 0 0.0 12 0.0 287.197 1 temp/specs_ms.mgf75 1 Proline Beta nan nan 287.196533312 nan 1+ C[N+]1(C)CCC[C@H]1C([O-])=O InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A CMUNUTVVOOHQPW-LURJTMIESA-N CMUNUTVVOOHQPW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0290d2faf9944f4f86efa2b4ad3db3c3
GNPS2-PRIVATE-1945110a62ad485bbf484b5dbfa4a0d4 740 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15387.6 0 0.0 8 0.0 485.084 1 temp/specs_ms.mgf740 1 Trifolirhizin nan nan 485.0844549039999 nan 1+ OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 N/A N/A N/A N/A N/A Isoflavonoids Pterocarpan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1945110a62ad485bbf484b5dbfa4a0d4
GNPS2-PRIVATE-d09d1896558d49079d5a5290f54f8a25 77 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 274909.0 0 0.0 17 0.0 359.147 1 temp/specs_ms.mgf77 1 1,3,5-Trimethoxybenzene nan nan 359.146506488 nan 1+ COC1=CC(OC)=CC(OC)=C1 InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H12O3 LKUDPHPHKOZXCD-UHFFFAOYSA-N LKUDPHPHKOZXCD Benzenoids Phenol ethers Anisoles Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d09d1896558d49079d5a5290f54f8a25
GNPS2-PRIVATE-c3ae3d8da7d44e80806e7a8b328d8928 739 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 26709.2 0 0.0 14 0.0 469.111 1 temp/specs_ms.mgf739 1 Trifolirhizin nan nan 469.1105149039999 nan 1+ OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 VGSYCWGXBYZLLE-UHFFFAOYSA-N VGSYCWGXBYZLLE Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Isoflavonoids Pterocarpan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c3ae3d8da7d44e80806e7a8b328d8928
GNPS2-PRIVATE-d1b52790b9ea4fcfb830342498608505 79 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 88517.0 0 0.0 10 0.0 206.044 1 temp/specs_ms.mgf79 1 (R)-lipoic acid nan nan 206.043521688 nan 1+ OC(=O)CCCC[C@@H]1CCSS1 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H14O2S2 AGBQKNBQESQNJD-SSDOTTSWSA-N AGBQKNBQESQNJD Organoheterocyclic compounds Dithiolanes Lipoic acids and derivatives Fatty Acids and Conjugates Thia fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d1b52790b9ea4fcfb830342498608505
GNPS2-PRIVATE-d91b0c2d9a1f4f9f9427d2d9d819871d 80 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 69031.9 0 0.0 9 0.0 205.195 0 temp/specs_ms.mgf80 1 (±)-α-Bisabolol nan nan 205.194525452 nan 0+ [H][C@@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H26O RGZSQWQPBWRIAQ-CABCVRRESA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d91b0c2d9a1f4f9f9427d2d9d819871d
GNPS2-PRIVATE-3dc51a7578d945d58c8d8ad0633ef7b1 81 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 33362.6 0 0.0 11 0.0 445.404 1 temp/specs_ms.mgf81 1 (±)-α-Bisabolol nan nan 445.404006904 nan 1+ [H][C@@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H26O RGZSQWQPBWRIAQ-CABCVRRESA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3dc51a7578d945d58c8d8ad0633ef7b1
GNPS2-PRIVATE-3a21aa42cd29461a80583938e60766ec 82 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 194565.0 0 0.0 14 0.0 265.143 1 temp/specs_ms.mgf82 1 (S)-Abscisic acid nan nan 265.14343512 nan 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3a21aa42cd29461a80583938e60766ec
GNPS2-PRIVATE-775fcf61a2ae465691db55c816bdbdf0 83 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 702670.0 0 0.0 11 0.0 247.132 1 temp/specs_ms.mgf83 1 (S)-Abscisic acid nan nan 247.13231912 nan 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-775fcf61a2ae465691db55c816bdbdf0
GNPS2-PRIVATE-3cf304437566476bb24c29e34d873436 84 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1596110.0 0 0.0 15 0.0 551.262 1 temp/specs_ms.mgf84 1 (S)-Abscisic acid nan nan 551.26153624 nan 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3cf304437566476bb24c29e34d873436
GNPS2-PRIVATE-2877bcd61cad4bd78f0fcd2d53955ef4 85 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22384.9 0 0.0 12 0.0 287.125 1 temp/specs_ms.mgf85 1 (S)-Abscisic acid nan nan 287.12537712 nan 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2877bcd61cad4bd78f0fcd2d53955ef4
GNPS2-PRIVATE-b4b075c4bfd24940b6a494db5010bd1d 738 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 753618.0 0 0.0 17 0.0 915.232 1 temp/specs_ms.mgf738 1 Trifolirhizin nan nan 915.231811808 nan 1+ OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 VGSYCWGXBYZLLE-UHFFFAOYSA-N VGSYCWGXBYZLLE Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Isoflavonoids Pterocarpan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b4b075c4bfd24940b6a494db5010bd1d
GNPS2-PRIVATE-30cfb122420f4e65b2ad2d2f2c62184d 66 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 7235.85 0 0.0 17 0.0 789.291 1 temp/specs_ms.mgf66 1 Rotenone nan nan 789.290552848 nan 1+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-30cfb122420f4e65b2ad2d2f2c62184d
GNPS2-PRIVATE-faeeceb080eb48c0bfd15e3b68196584 65 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27173.2 0 0.0 9 0.0 417.131 0 temp/specs_ms.mgf65 1 Rotenone nan nan 417.130856424 nan 0+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-faeeceb080eb48c0bfd15e3b68196584
GNPS2-PRIVATE-91e2d2ee194c4dce805308b44b8cc4fa 64 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 119487.0 0 0.0 18 0.0 811.273 1 temp/specs_ms.mgf64 1 Rotenone nan nan 811.272494848 nan 1+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-91e2d2ee194c4dce805308b44b8cc4fa
GNPS2-PRIVATE-6b6c07d0b84c44fc9dc4ff3b92ef9649 52 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 11246.2 0 0.0 7 0.0 293.042 0 temp/specs_ms.mgf52 1 Genistein nan nan 293.04204142 nan 0+ OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N TZBJGXHYKVUXJN Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b6c07d0b84c44fc9dc4ff3b92ef9649
GNPS2-PRIVATE-3f77cf72c62745de86b8349d5c6588ae 742 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 12353.7 0 0.0 7 0.0 497.216 1 temp/specs_ms.mgf742 1 Nomilin nan nan 497.216442668 nan 1+ CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C28H34O9 KPDOJFFZKAUIOE-UHFFFAOYSA-N KPDOJFFZKAUIOE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3f77cf72c62745de86b8349d5c6588ae
GNPS2-PRIVATE-dd8259c19097484e8b3ae50adb069e2b 44 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 291286.0 0 0.0 9 0.0 206.067 1 temp/specs_ms.mgf44 1 Lipoamide nan nan 206.0667821 nan 1+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dd8259c19097484e8b3ae50adb069e2b
GNPS2-PRIVATE-03cbd3e77bef418484cca05e757a4779 45 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20086.0 0 0.0 11 0.0 433.108 0 temp/specs_ms.mgf45 1 Lipoamide nan nan 433.1082302 nan 0+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-03cbd3e77bef418484cca05e757a4779
GNPS2-PRIVATE-bd823381d2264988a75887241c97c2c7 46 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5077.56 0 0.0 11 0.0 228.049 1 temp/specs_ms.mgf46 1 Lipoamide nan nan 228.0487241 nan 1+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bd823381d2264988a75887241c97c2c7
GNPS2-PRIVATE-e8110ab806f743d7af58207c4eac9010 47 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 45956.3 0 0.0 12 0.0 411.126 1 temp/specs_ms.mgf47 1 Lipoamide nan nan 411.1262882 nan 1+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e8110ab806f743d7af58207c4eac9010
GNPS2-PRIVATE-251caf443ca4429fb4539710c59b81cb 48 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18306.0 0 0.0 10 0.0 244.023 0 temp/specs_ms.mgf48 1 Lipoamide nan nan 244.0226641 nan 0+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-251caf443ca4429fb4539710c59b81cb
GNPS2-PRIVATE-485308145a6d4a4faa6ba56457a9e560 50 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 131326.0 0 0.0 14 0.0 271.06 1 temp/specs_ms.mgf50 1 Genistein nan nan 271.06009942 nan 1+ OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N TZBJGXHYKVUXJN Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-485308145a6d4a4faa6ba56457a9e560
GNPS2-PRIVATE-1613e8c26ed343d09ea6bf692099461d 51 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22123.5 0 0.0 12 0.0 563.095 1 temp/specs_ms.mgf51 1 Genistein nan nan 563.09486484 nan 1+ OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N TZBJGXHYKVUXJN Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1613e8c26ed343d09ea6bf692099461d
GNPS2-PRIVATE-9987aada581b450b968ed0d811b4b546 53 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 73809.1 0 0.0 11 0.0 273.076 1 temp/specs_ms.mgf53 1 (±)-Naringenin nan nan 273.075749484 nan 1+ [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9987aada581b450b968ed0d811b4b546
GNPS2-PRIVATE-a69afca962844d1fadc1afedf26ac480 63 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 33609500.0 0 0.0 17 0.0 395.149 1 temp/specs_ms.mgf63 1 Rotenone nan nan 395.148914424 nan 1+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a69afca962844d1fadc1afedf26ac480
GNPS2-PRIVATE-4229d49af95b45f39904ba6d7a49eaea 54 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14379.8 0 0.0 7 0.0 255.065 0 temp/specs_ms.mgf54 1 (±)-Naringenin nan nan 255.06463348400004 nan 0+ [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4229d49af95b45f39904ba6d7a49eaea
GNPS2-PRIVATE-1a9f2977fcc447c0933f295e3110f741 55 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 996564.0 0 0.0 14 0.0 291.086 1 temp/specs_ms.mgf55 1 (−)-Catechin nan nan 291.086314168 nan 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O6 PFTAWBLQPZVEMU-HIFRSBDPSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1a9f2977fcc447c0933f295e3110f741
GNPS2-PRIVATE-9987aada581b450b968ed0d811b4b546 56 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 73809.1 0 2.01159 11 0.000549316 273.075 1 temp/specs_ms.mgf56 1 (±)-Naringenin nan nan 273.075749484 nan 1+ [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9987aada581b450b968ed0d811b4b546
GNPS2-PRIVATE-4229d49af95b45f39904ba6d7a49eaea 57 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14379.8 0 2.09381 7 0.000534058 255.065 0 temp/specs_ms.mgf57 1 (±)-Naringenin nan nan 255.06463348400004 nan 0+ [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4229d49af95b45f39904ba6d7a49eaea
GNPS2-PRIVATE-9cd3a74481284c18aeb7d929d5940420 58 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1627450.0 0 0.0 14 0.0 307.081 1 temp/specs_ms.mgf58 1 (-)-Epigallocatechin nan nan 307.081228788 nan 1+ O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O7 XMOCLSLCDHWDHP-IUODEOHRSA-N XMOCLSLCDHWDHP Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9cd3a74481284c18aeb7d929d5940420
GNPS2-PRIVATE-31bd72b6b9754f50b6946d3c574ffcce 60 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 28506.8 0 0.0 15 0.0 635.137 1 temp/specs_ms.mgf60 1 (-)-Epigallocatechin nan nan 635.137123576 nan 1+ O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O7 XMOCLSLCDHWDHP-IUODEOHRSA-N XMOCLSLCDHWDHP Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-31bd72b6b9754f50b6946d3c574ffcce
GNPS2-PRIVATE-485308145a6d4a4faa6ba56457a9e560 61 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 131326.0 0 0.0 14 0.0 271.06 1 temp/specs_ms.mgf61 1 Genistein nan nan 271.06009942 nan 1+ OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N TZBJGXHYKVUXJN Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-485308145a6d4a4faa6ba56457a9e560
GNPS2-PRIVATE-450f089ca9d14a5d9192ac171e3ac718 62 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1185100.0 0 0.0 16 0.0 394.142 0 temp/specs_ms.mgf62 1 Rotenone nan nan 394.141638424 nan 0+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-450f089ca9d14a5d9192ac171e3ac718
GNPS2-PRIVATE-13604e4fe60d45e9a8573f055a1bd16e 836 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 950559.0 0 0.0 25 0.0 479.118 1 temp/specs_ms.mgf836 1 Hesperetin 3’-O-Beta-D-Glucuronide nan nan 479.1184021 nan 1+ COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O12 PJAUEKWZQWLQSU-WDXLFLMVSA-N PJAUEKWZQWLQSU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-13604e4fe60d45e9a8573f055a1bd16e
GNPS2-PRIVATE-f813c5faca2c488789927438ec896ace 835 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 646189.0 0 0.0 24 0.0 479.118 1 temp/specs_ms.mgf835 1 rac-Hesperetin 3’-O-Beta-D-Glucuronide (Mixture of Diastereomers) nan nan 479.1184021 nan 1+ COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O12 PJAUEKWZQWLQSU-WDXLFLMVSA-N PJAUEKWZQWLQSU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f813c5faca2c488789927438ec896ace
GNPS2-PRIVATE-9d40e3d48ce549b68fa9890055a7efbf 834 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 7930970.0 0 0.0 18 0.0 479.118 1 temp/specs_ms.mgf834 1 rac-Hesperetin 7-O-beta-D-Glucuronide nan nan 479.1184021 nan 1+ COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t14-,17-,18-,19+,20-,22+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O12 NEAWXAXVQDDFJL-QBUJOIIVSA-N NEAWXAXVQDDFJL Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9d40e3d48ce549b68fa9890055a7efbf
GNPS2-PRIVATE-aae4b5652ad94af7bb45101ff7999038 833 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1139080.0 0 0.0 20 0.0 479.082 1 temp/specs_ms.mgf833 1 Quercetin 3-O-glucuronide nan nan 479.0820166 nan 1+ C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O13 DUBCCGAQYVUYEU-ZUGPOPFOSA-N DUBCCGAQYVUYEU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aae4b5652ad94af7bb45101ff7999038
GNPS2-PRIVATE-52cb025bd64b416c8ef8c3eb7e8d60ec 770 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2698530.0 0 0.0 15 0.0 353.087 1 temp/specs_ms.mgf770 1 7-Hydroxy-4-Methyl Coumarin Glucuronide nan nan 353.0867081 nan 1+ CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H16O9 ARQXEQLMMNGFDU-JHZZJYKESA-N ARQXEQLMMNGFDU Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-52cb025bd64b416c8ef8c3eb7e8d60ec
GNPS2-PRIVATE-32a0f4fb46b6495a9da1503c83efabf1 771 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 12608200.0 0 0.0 15 0.0 353.134 1 temp/specs_ms.mgf771 1 Cotinine N-Alpha-D-Glucuronide nan nan 353.1342468 nan 1+ CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@@H]3C(C([C@@H](C(O3)C(=O)[O-])O)O)O InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11?,12-,13?,14?,15-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A XWZCZWKUGIQPJD-OIJXMVKESA-N XWZCZWKUGIQPJD N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-32a0f4fb46b6495a9da1503c83efabf1
GNPS2-PRIVATE-6d43d43a2d644d6385845fb39742c86a 772 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 27796700.0 0 0.0 13 0.0 353.134 1 temp/specs_ms.mgf772 1 Cotinine N-Beta-D-Glucuronide nan nan 353.134327 nan 1+ CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11-,12-,13+,14-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A XWZCZWKUGIQPJD-LKUTUIMVSA-N XWZCZWKUGIQPJD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6d43d43a2d644d6385845fb39742c86a
GNPS2-PRIVATE-151faa120cbc4cad8702bae12583211e 773 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 17325200.0 0 0.0 8 0.0 353.134 1 temp/specs_ms.mgf773 1 Serotonin beta-D-Glucuronide nan nan 353.134327 nan 1+ C1=CC2=C(C=C1O[C@H]3C(C([C@@H](C(O3)C(=O)O)O)O)O)C(C=N2)CCN InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-7,11-14,16,19-21H,3-4,17H2,(H,22,23)/t7?,11?,12-,13?,14?,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H20N2O7 ZOLMBASFTBXCAZ-YKXCNYLDSA-N ZOLMBASFTBXCAZ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-151faa120cbc4cad8702bae12583211e
GNPS2-PRIVATE-a7e986eb4dcb487498e6b2c5d2dbcbc0 774 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1117610.0 0 0.0 18 0.0 354.118 1 temp/specs_ms.mgf774 1 5-HydroxyTryptophol beta-D-Glucuronide nan nan 354.1183426 nan 1+ C1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=CN2)CCO InChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H19NO8 NFLHLWRXDOXSCF-UHFFFAOYSA-N NFLHLWRXDOXSCF Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a7e986eb4dcb487498e6b2c5d2dbcbc0
GNPS2-PRIVATE-703f90d706fd4e65bdc290544e8e3eaa 775 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 233275.0 0 0.0 16 0.0 357.082 1 temp/specs_ms.mgf775 1 Caffeic Acid 3-beta-D-Glucuronide nan nan 357.0816227 nan 1+ C1=CC(=C(C=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H16O10 BSOMSDFTZKNUHY-ZYZFHZPYSA-N BSOMSDFTZKNUHY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-703f90d706fd4e65bdc290544e8e3eaa
GNPS2-PRIVATE-ac78760d9a5747b2b9c220d178b5e6ba 776 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 137658.0 0 0.0 17 0.0 359.097 1 temp/specs_ms.mgf776 1 3,5-Dihydroxyphenylpropanoic Acid 3-O-Beta-D-Glucuronide nan nan 359.0972728 nan 1+ C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CCC(=O)O InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H18O10 IITQLVPAMWYCDQ-DKBOKBLXSA-N IITQLVPAMWYCDQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac78760d9a5747b2b9c220d178b5e6ba
GNPS2-PRIVATE-b8f4ea375f0849caa1266e257215b790 777 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 572321.0 0 0.0 17 0.0 364.139 1 temp/specs_ms.mgf777 1 o-phenylphenol glucuronide nan nan 364.139038 nan 1+ C1=CC=C(C=C1)C2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H18O7 AKSKFIDXFDAABG-RNGZQALNSA-N AKSKFIDXFDAABG N/A N/A N/A Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b8f4ea375f0849caa1266e257215b790
GNPS2-PRIVATE-d8f0f0028a7b4c3781aa1c04f39be3dc 778 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1022740.0 0 0.0 8 0.0 369.129 1 temp/specs_ms.mgf778 1 trans-3'-Hydroxy Cotinine N-b-D-Glucuronide nan nan 369.1292416 nan 1+ CN1[C@@H](C[C@H](C1=O)O)C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O InChI=1S/C16H20N2O8/c1-17-8(5-9(19)14(17)23)7-3-2-4-18(6-7)15-12(22)10(20)11(21)13(26-15)16(24)25/h2-4,6,8-13,15,19-22H,5H2,1H3/t8-,9+,10-,11-,12+,13-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A RQZAUCJAFHEEEZ-QYPXCVPJSA-N RQZAUCJAFHEEEZ N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d8f0f0028a7b4c3781aa1c04f39be3dc
GNPS2-PRIVATE-faffd0628cb84b8e8f65e986a07a1c6a 779 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 11076900.0 0 0.0 9 0.0 369.129 1 temp/specs_ms.mgf779 1 trans-3'-Hydroxy Cotinine O-b-D-Glucuronide nan nan 369.1292416 nan 1+ CN1[C@@H](C[C@H](C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CN=CC=C3 InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9+,10-,11-,12+,13-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H20N2O8 WALNNKZUGHYSCT-MGKNELHOSA-N WALNNKZUGHYSCT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Ornithine alkaloids Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-faffd0628cb84b8e8f65e986a07a1c6a
GNPS2-PRIVATE-01f26e85188f4f618dac7cbaf313d8f1 780 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 93951.6 0 0.0 12 0.0 371.097 1 temp/specs_ms.mgf780 1 Isoferulic Acid 3-O-beta-D-Glucuronide nan nan 371.0972728 nan 1+ COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O10 SHJZLGVIOYFHCB-UHFFFAOYSA-N SHJZLGVIOYFHCB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-01f26e85188f4f618dac7cbaf313d8f1
GNPS2-PRIVATE-483cf912dbdf471b98eccaaa2e8c7e93 781 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5498000.0 0 0.0 12 0.0 374.108 1 temp/specs_ms.mgf781 1 Acetylsalicylic AcidAcyl-Beta-D-glucuronide nan nan 374.1079712 nan 1+ CC(=O)OC1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C15H16O10/c1-6(16)23-8-5-3-2-4-7(8)14(22)25-15-11(19)9(17)10(18)12(24-15)13(20)21/h2-5,9-12,15,17-19H,1H3,(H,20,21)/t9-,10-,11+,12-,15-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H16O10 VHJPVKQXMOFZPM-HJHSNUOESA-N VHJPVKQXMOFZPM Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-483cf912dbdf471b98eccaaa2e8c7e93
GNPS2-PRIVATE-fd8f520c992a4a10826a90b13c0890c7 782 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1216980.0 0 0.0 13 0.0 374.108 1 temp/specs_ms.mgf782 1 monomethyl phthalate O-beta-D-Glucuronide nan nan 374.1080933 nan 1+ COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C15H16O10/c1-23-13(21)6-4-2-3-5-7(6)14(22)25-15-10(18)8(16)9(17)11(24-15)12(19)20/h2-5,8-11,15-18H,1H3,(H,19,20)/t8-,9-,10+,11-,15-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H16O10 HIJXKMHXOVKBEK-AOVQSLKQSA-N HIJXKMHXOVKBEK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fd8f520c992a4a10826a90b13c0890c7
GNPS2-PRIVATE-a25dd2f628294faba48668de712f7642 783 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 4241000.0 0 0.0 18 0.0 376.124 1 temp/specs_ms.mgf783 1 Dihydro Caffeic Acid3-O-Beta-D-Glucuronide nan nan 376.1235352 nan 1+ C1=CC(=C(C=C1CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H18O10 AELQNMHOLDHBFA-DKBOKBLXSA-N AELQNMHOLDHBFA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a25dd2f628294faba48668de712f7642
GNPS2-PRIVATE-e7b4a60c6d2b41ae8ce7341e1b4a31b5 784 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 388118.0 0 0.0 22 0.0 377.101 1 temp/specs_ms.mgf784 1 1-Hydroxypyrene beta-D-Glucuronide nan nan 377.1014129 nan 1+ C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H18O7 BUCREAQPYGLZLI-SXFAUFNYSA-N BUCREAQPYGLZLI N/A N/A N/A Phenanthrenoids Phenanthrenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e7b4a60c6d2b41ae8ce7341e1b4a31b5
GNPS2-PRIVATE-c6351516784e49cdacb71a0081902607 785 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 850653.0 0 0.0 11 0.0 388.124 1 temp/specs_ms.mgf785 1 Ferulic Acid 4-O-beta-D-Glucuronide nan nan 388.12387 nan 1+ COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O10 TWSIWBHKRJLZCF-MBAOVNHDSA-N TWSIWBHKRJLZCF Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6351516784e49cdacb71a0081902607
GNPS2-PRIVATE-426c2aa5cbed4000b520c5325f950c72 786 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 984257.0 0 0.0 17 0.0 390.135 1 temp/specs_ms.mgf786 1 Dihydro Isoferulic Acid 3-O-beta-D-Glucuronide nan nan 390.1349585 nan 1+ COC1=C(C=C(C=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C16H20O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H20O10 OSJGZCUHTGTJHT-JHZZJYKESA-N OSJGZCUHTGTJHT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-426c2aa5cbed4000b520c5325f950c72
GNPS2-PRIVATE-abd19f5a69464d62aefc2e391ddaf12c 787 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1776120.0 0 0.0 15 0.0 390.139 1 temp/specs_ms.mgf787 1 Dihydro Ferulic Acid 4-O-b-D-Glucuronide nan nan 390.1393433 nan 1+ COC1=C(C=CC(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H20O10 KYERCTIKYSSKPA-JHZZJYKESA-N KYERCTIKYSSKPA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-abd19f5a69464d62aefc2e391ddaf12c
GNPS2-PRIVATE-783608befd874309b55c30ffaceaec5a 788 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 90945.2 0 0.0 8 0.0 394.15 1 temp/specs_ms.mgf788 1 Bisphenol F Mono-beta-D-glucuronide nan nan 394.1495972 nan 1+ C1=CC(=CC=C1CC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O InChI=1S/C19H20O8/c20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/t14-,15-,16+,17-,19+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H20O8 UPPHHXZHRRBUKA-YUAHOQAQSA-N UPPHHXZHRRBUKA N/A N/A N/A Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-783608befd874309b55c30ffaceaec5a
GNPS2-PRIVATE-da7f3812d7f94ebda15c9ab434d40f60 769 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 171623.0 0 0.0 16 0.0 348.129 1 temp/specs_ms.mgf769 1 3’-Hydroxytyrosol 3’-Glucuronide nan nan 348.1289063 nan 1+ C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H18O9 CPHMFZSEPDNJAZ-BYNIDDHOSA-N CPHMFZSEPDNJAZ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-da7f3812d7f94ebda15c9ab434d40f60
GNPS2-PRIVATE-0d46e38f8dbd4143b175dfb78635fcfc 768 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1632690.0 0 0.0 18 0.0 348.129 1 temp/specs_ms.mgf768 1 3’-Hydroxytyrosol4’-Glucuronide nan nan 348.1287537 nan 1+ C1=CC(=C(C=C1CCO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H18O9 JMDNSUMWVYKARS-BYNIDDHOSA-N JMDNSUMWVYKARS Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0d46e38f8dbd4143b175dfb78635fcfc
GNPS2-PRIVATE-435030269709406697c4b55d3670b0dd 767 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 46680.5 0 0.0 12 0.0 348.093 1 temp/specs_ms.mgf767 1 3,5-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide nan nan 348.0925598 nan 1+ C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)O InChI=1S/C13H14O10/c14-5-1-4(11(18)19)2-6(3-5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H14O10 LEONNYUSLXUBTI-CDHFTJPESA-N LEONNYUSLXUBTI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-435030269709406697c4b55d3670b0dd
GNPS2-PRIVATE-f240ae8600534a1fb1fc29f6a3d0bddc 756 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 22146.4 0 0.0 10 0.0 316.103 1 temp/specs_ms.mgf756 1 Benzoic Acid Acyl-b-D-glucuronide nan nan 316.1026611 nan 1+ C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H14O8 NLOPFVNXNMEEDI-UNLLLRGISA-N NLOPFVNXNMEEDI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f240ae8600534a1fb1fc29f6a3d0bddc
GNPS2-PRIVATE-eaa9a02d03f54f62b5c27d01b2800d48 748 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 67358.3 0 0.0 9 0.0 245.063 1 temp/specs_ms.mgf748 1 Ethyl glucuronide nan nan 245.06317 nan 1+ CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H14O7 IWJBVMJWSPZNJH-UQGZVRACSA-N IWJBVMJWSPZNJH Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eaa9a02d03f54f62b5c27d01b2800d48
GNPS2-PRIVATE-e673b8a2bba64035977e41725952a4d0 749 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 76983.2 0 0.0 12 0.0 259.079 1 temp/specs_ms.mgf749 1 Propyl Beta-D-Glucuronide nan nan 259.07882 nan 1+ CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O InChI=1S/C9H16O7/c1-2-3-15-9-6(12)4(10)5(11)7(16-9)8(13)14/h4-7,9-12H,2-3H2,1H3,(H,13,14)/t4-,5-,6+,7-,9+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H16O7 ICIZNQNCGFFJFO-KPRJIFDWSA-N ICIZNQNCGFFJFO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e673b8a2bba64035977e41725952a4d0
GNPS2-PRIVATE-ef6e70630f344a6a9b91601f85774da2 750 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1182700.0 0 0.0 13 0.0 270.118 1 temp/specs_ms.mgf750 1 Propylene Glycol 1-Glucuronide (MixtureofDiastereomers) nan nan 270.1183167 nan 1+ CC(COC1C(C(C(C(O1)C(=O)O)O)O)O)O InChI=1S/C9H16O8/c1-3(10)2-16-9-6(13)4(11)5(12)7(17-9)8(14)15/h3-7,9-13H,2H2,1H3,(H,14,15) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H16O8 SQNRTZKRWIBXSJ-UHFFFAOYSA-N SQNRTZKRWIBXSJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ef6e70630f344a6a9b91601f85774da2
GNPS2-PRIVATE-d8f48dff5b2e4e3682f8f78092db320c 751 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 6378760.0 0 0.0 11 0.0 286.092 1 temp/specs_ms.mgf751 1 2-Aminophenyl Beta-D-Glucuronide nan nan 286.0921278 nan 1+ C1=CC=C(C(=C1)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C12H15NO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H15NO7 ZVFVTBSWJWONEI-GOVZDWNOSA-N ZVFVTBSWJWONEI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d8f48dff5b2e4e3682f8f78092db320c
GNPS2-PRIVATE-14833e0a97064435803dd53091aef342 752 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2475060.0 0 0.0 9 0.0 300.071 1 temp/specs_ms.mgf752 1 nicotinic acid acyl-b-D-Glucuronide nan nan 300.0713924 nan 1+ C1=CC(=CN=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-2-1-3-13-4-5/h1-4,6-9,12,14-16H,(H,17,18)/t6-,7-,8+,9-,12-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H13NO8 RRZLIYOEGIYOQP-YIQYQHPQSA-N RRZLIYOEGIYOQP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-14833e0a97064435803dd53091aef342
GNPS2-PRIVATE-a224b3ceed22495ebf58cbe0c2148cab 753 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 25508.2 0 0.0 13 0.0 302.123 1 temp/specs_ms.mgf753 1 P-cresol glucuronide nan nan 302.1234436 nan 1+ CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16O7 JPAUCQAJHLSMQW-XPORZQOISA-N JPAUCQAJHLSMQW Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a224b3ceed22495ebf58cbe0c2148cab
GNPS2-PRIVATE-393566e3ffb94dc4afa3588a54fe51c2 754 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 491695.0 0 0.0 14 0.0 310.092 1 temp/specs_ms.mgf754 1 4-HydroxyindoleO-b-D-Glucuronide nan nan 310.0921278 nan 1+ C1=CC2=C(C=CN2)C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-3-1-2-7-6(8)4-5-15-7/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H15NO7 YNPLGCCMELCZSQ-BYNIDDHOSA-N YNPLGCCMELCZSQ N/A N/A N/A Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-393566e3ffb94dc4afa3588a54fe51c2
GNPS2-PRIVATE-4e61b86a34e7419cbc053e61ac14c9d2 755 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 114267.0 0 0.0 16 0.0 310.092 1 temp/specs_ms.mgf755 1 Indoxyl glucuronide nan nan 310.0921278 nan 1+ C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H15NO7 KUYNOZVWCFXSNE-BYNIDDHOSA-N KUYNOZVWCFXSNE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4e61b86a34e7419cbc053e61ac14c9d2
GNPS2-PRIVATE-288af9b7d29a4c08b0d9d832991944d4 757 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 105404.0 0 0.0 17 0.0 321.097 0 temp/specs_ms.mgf757 1 1-Naphthol Beta-D-Glucuronide nan nan 321.0968789 nan 0+ C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H16O7 KEQWBZWOGRCILF-JHZZJYKESA-N KEQWBZWOGRCILF Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-288af9b7d29a4c08b0d9d832991944d4
GNPS2-PRIVATE-a5d08f815043436e897c950f22accbf9 766 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 62029.1 0 0.0 13 0.0 348.083 1 temp/specs_ms.mgf766 1 3,4-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide nan nan 348.0825598 nan 1+ C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H14O10 CXNFDJSOAJNKSU-CDHFTJPESA-N CXNFDJSOAJNKSU Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a5d08f815043436e897c950f22accbf9
GNPS2-PRIVATE-c73aaa6b901b4ed1a70593ee0b44e8ba 758 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2426450.0 0 0.0 11 0.0 328.103 1 temp/specs_ms.mgf758 1 Acetaminophen glucuronide nan nan 328.1026925 nan 1+ CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H17NO8 IPROLSVTVHAQLE-BYNIDDHOSA-N IPROLSVTVHAQLE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c73aaa6b901b4ed1a70593ee0b44e8ba
GNPS2-PRIVATE-22dba204bf6449df806814e757c15784 759 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2424590.0 0 0.0 11 0.0 330.118 1 temp/specs_ms.mgf759 1 Dopamine 3-Beta-D-Glucuronide nan nan 330.1183426 nan 1+ C1=CC(=C(C=C1CCN)O[C@H]2C(C([C@@H](C(O2)C(=O)O)O)O)O)O InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9?,10-,11?,12?,14+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H19NO8 VFNIABIHYUQGBJ-YDDOZKBNSA-N VFNIABIHYUQGBJ N/A N/A N/A Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-22dba204bf6449df806814e757c15784
GNPS2-PRIVATE-85f4e48617474874bfca46be8bb890d8 760 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 30603800.0 0 0.0 14 0.0 330.118 1 temp/specs_ms.mgf760 1 Dopamine 4-Beta-D-Glucuronide nan nan 330.1183426 nan 1+ C1=CC(=C(C=C1CCN)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H19NO8 CQASRCDNLNMIJY-BYNIDDHOSA-N CQASRCDNLNMIJY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-85f4e48617474874bfca46be8bb890d8
GNPS2-PRIVATE-c6fc98a25c9e4209bae9cb52743c2e23 761 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1953160.0 0 0.0 15 0.0 332.134 1 temp/specs_ms.mgf761 1 Tyrosol Glucuronide nan nan 332.1337891 nan 1+ C1=CC(=CC=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H18O8 HEIHXCBRTPYOMU-BYNIDDHOSA-N HEIHXCBRTPYOMU Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6fc98a25c9e4209bae9cb52743c2e23
GNPS2-PRIVATE-8865d2a5b30f4f279606bdd522c385ae 762 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 67265.8 0 0.0 11 0.0 337.053 1 temp/specs_ms.mgf762 1 1-Salicylate Glucuronide nan nan 337.053 nan 1+ C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H14O9 JSCWDKKMLIQCMR-CDHFTJPESA-N JSCWDKKMLIQCMR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8865d2a5b30f4f279606bdd522c385ae
GNPS2-PRIVATE-78b5619521494966a59bd1dd24d2a9ac 763 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 496255.0 0 0.0 14 0.0 339.071 1 temp/specs_ms.mgf763 1 7-hydroxy Coumarin Glucuronide - aka Umbelliferone nan nan 339.071058 nan 1+ C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O9 PRYLPCLGPXGILY-DKBOKBLXSA-N PRYLPCLGPXGILY Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-78b5619521494966a59bd1dd24d2a9ac
GNPS2-PRIVATE-cca4bac6b79c4dd5a2f75baf90b132ba 764 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 4917430.0 0 0.0 12 0.0 339.155 1 temp/specs_ms.mgf764 1 nicotine N-b-D-Glucuronide nan nan 339.1550624 nan 1+ CN1CCC[C@H]1C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A SAWAIULJDYFLPD-CTTWBBHYSA-N SAWAIULJDYFLPD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cca4bac6b79c4dd5a2f75baf90b132ba
GNPS2-PRIVATE-8c14ea3146bc4c81b7409b912e7b68db 765 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 81492.6 0 0.0 13 0.0 344.17 1 temp/specs_ms.mgf765 1 Thymol O-(beta)-D-Glucuronide nan nan 344.1703491 nan 1+ CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H22O7 ADQJSAVCKZSGMK-UHFFFAOYSA-N ADQJSAVCKZSGMK Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Menthane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8c14ea3146bc4c81b7409b912e7b68db
GNPS2-PRIVATE-586fdb39ccbc4f5d978688e3acaaa76e 789 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 447787.0 0 0.0 17 0.0 395.145 1 temp/specs_ms.mgf789 1 N-Acetyl Serotonin Beta-D-Glucuronide nan nan 395.1448917 nan 1+ CC(=O)NCCC1=CNC2=C1C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15+,16-,18+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H22N2O8 DRKQFNYKSNWOTC-RNGZQALNSA-N DRKQFNYKSNWOTC Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-586fdb39ccbc4f5d978688e3acaaa76e
GNPS2-PRIVATE-edf93ba18f754736849d6532f21739f8 790 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 570897.0 0 0.0 14 0.0 400.196 1 temp/specs_ms.mgf790 1 Ibuprofen Acyl-Beta-D-glucuronide (mixture of diastereomers) nan nan 400.1964722 nan 1+ CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H26O8 ABOLXXZAJIAUGR-JPMMFUSZSA-N ABOLXXZAJIAUGR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-edf93ba18f754736849d6532f21739f8
GNPS2-PRIVATE-65200f0daa5149158e4cd72e96a1f872 791 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5215050.0 0 0.0 14 0.0 402.139 1 temp/specs_ms.mgf791 1 monopropyl phthalate O-beta-D-glucuronide nan nan 402.1392822 nan 1+ CCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C17H20O10/c1-2-7-25-15(23)8-5-3-4-6-9(8)16(24)27-17-12(20)10(18)11(19)13(26-17)14(21)22/h3-6,10-13,17-20H,2,7H2,1H3,(H,21,22)/t10?,11-,12?,13-,17-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H20O10 XRZYBZZNZLUFDV-VUDHNODVSA-N XRZYBZZNZLUFDV N/A N/A N/A Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-65200f0daa5149158e4cd72e96a1f872
GNPS2-PRIVATE-72dc5459f7384bdcafc3c88f5a49f97b 823 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 343830.0 0 0.0 17 0.0 465.212 1 temp/specs_ms.mgf823 1 Estriol 16α-(β-D-Glucuronide) nan nan 465.2119086 nan 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H32O9 FQYGGFDZJFIDPU-JRSYHJKYSA-N FQYGGFDZJFIDPU Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-72dc5459f7384bdcafc3c88f5a49f97b
GNPS2-PRIVATE-0982dc3cdae243cd9c5038a9613d4262 815 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 132096.0 0 0.0 25 0.0 449.217 1 temp/specs_ms.mgf815 1 Estradiol 3-(β-D-Glucuronide) nan nan 449.216994 nan 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H32O8 MUOHJTRCBBDUOW-QXYWQCSFSA-N MUOHJTRCBBDUOW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0982dc3cdae243cd9c5038a9613d4262
GNPS2-PRIVATE-6b8cf1f91f62423d9e10ebd674d6c832 816 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 3443300.0 0 0.0 16 0.0 450.139 1 temp/specs_ms.mgf816 1 monobenzyl phthalate b-D-glucuronide nan nan 450.1394348 nan 1+ C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C21H20O10/c22-14-15(23)17(18(25)26)30-21(16(14)24)31-20(28)13-9-5-4-8-12(13)19(27)29-10-11-6-2-1-3-7-11/h1-9,14-17,21-24H,10H2,(H,25,26)/t14-,15-,16+,17-,21-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O10 XRYVIGQHAGBRFV-QYRAFCHESA-N XRYVIGQHAGBRFV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b8cf1f91f62423d9e10ebd674d6c832
GNPS2-PRIVATE-8e2d71c7b7fb4cec8f7e14e5a3123fca 817 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 14213100.0 0 0.0 17 0.0 454.15 1 temp/specs_ms.mgf817 1 Desacetyl Bisacodyl b-D-Glucuronide nan nan 454.1496427 nan 1+ C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C24H23NO8/c26-15-8-4-13(5-9-15)18(17-3-1-2-12-25-17)14-6-10-16(11-7-14)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h1-12,18-22,24,26-29H,(H,30,31)/t18?,19-,20-,21+,22-,24+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H23NO8 RRVPDCNRRXUDQK-JZOWGYKDSA-N RRVPDCNRRXUDQK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8e2d71c7b7fb4cec8f7e14e5a3123fca
GNPS2-PRIVATE-e7c2b84c677a4573b53d22e905997bc3 818 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 226257.0 0 0.0 21 0.0 461.108 1 temp/specs_ms.mgf818 1 Wogonoside nan nan 461.1078375 nan 1+ COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H20O11 LNOHXHDWGCMVCO-NTKSAMNMSA-N LNOHXHDWGCMVCO Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e7c2b84c677a4573b53d22e905997bc3
GNPS2-PRIVATE-c401d1b7c9ae481a8174ca00a6e9ca08 819 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 145721.0 0 0.0 18 0.0 462.113 0 temp/specs_ms.mgf819 1 Formononetin 7-O-Beta-D-Glucuronide nan nan 462.1126616 nan 0+ COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H20O10 UMBVLOHYPOQARY-SXFAUFNYSA-N UMBVLOHYPOQARY Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c401d1b7c9ae481a8174ca00a6e9ca08
GNPS2-PRIVATE-3b9ede91cb934cec99d382122f41bf11 820 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1140550.0 0 0.0 19 0.0 463.087 1 temp/specs_ms.mgf820 1 Scutellarin nan nan 463.087102 nan 1+ C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O12 DJSISFGPUUYILV-ZFORQUDYSA-N DJSISFGPUUYILV Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3b9ede91cb934cec99d382122f41bf11
GNPS2-PRIVATE-0bc6d87249d94980b411dafedf27ffa3 821 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1853050.0 0 0.0 16 0.0 463.087 1 temp/specs_ms.mgf821 1 Luteolin 7-O-Glucuronide nan nan 463.087102 nan 1+ C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O12 VSUOKLTVXQRUSG-ZFORQUDYSA-N VSUOKLTVXQRUSG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0bc6d87249d94980b411dafedf27ffa3
GNPS2-PRIVATE-bf93f68f000449ba9782493aa8ea1d77 822 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1274520.0 0 0.0 18 0.0 463.087 1 temp/specs_ms.mgf822 1 Kaempferol 3-glucuronide nan nan 463.087102 nan 1+ C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O12 FNTJVYCFNVUBOL-ZUGPOPFOSA-N FNTJVYCFNVUBOL Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bf93f68f000449ba9782493aa8ea1d77
GNPS2-PRIVATE-c6c97d1e9fc24f40b67532f3698189ec 824 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 127261.0 0 0.0 26 0.0 465.212 1 temp/specs_ms.mgf824 1 4-hydroxyestradiol 4-O-beta-D-Glucuronide nan nan 465.2119086 nan 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O InChI=1S/C24H32O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,16-19,21,23,25-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,16+,17+,18+,19-,21+,23-,24+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H32O9 YQYZVYZSWJLJHS-WJXPAFDLSA-N YQYZVYZSWJLJHS Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6c97d1e9fc24f40b67532f3698189ec
GNPS2-PRIVATE-15b318df833145d5abecf3558bf54953 813 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1026080.0 0 0.0 22 0.0 449.108 1 temp/specs_ms.mgf813 1 naringenin 4'-O-b-D-glucuronide nan nan 449.1078375 nan 1+ C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O11 DFIUUCDSSKATFP-DNPGXZAYSA-N DFIUUCDSSKATFP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-15b318df833145d5abecf3558bf54953
GNPS2-PRIVATE-753cf040d6524415bda1e03bc1171c57 825 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 346631.0 0 0.0 15 0.0 471.222 1 temp/specs_ms.mgf825 1 (S)-6-Gingerol-4'-O-Beta-glucuronide nan nan 471.2224733 nan 1+ CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC)O InChI=1S/C23H34O10/c1-3-4-5-6-14(24)12-15(25)9-7-13-8-10-16(17(11-13)31-2)32-23-20(28)18(26)19(27)21(33-23)22(29)30/h8,10-11,14,18-21,23-24,26-28H,3-7,9,12H2,1-2H3,(H,29,30)/t14-,18-,19-,20+,21-,23+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C23H34O10 KMTDSRGINFRYEZ-RTAUHAPSSA-N KMTDSRGINFRYEZ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-753cf040d6524415bda1e03bc1171c57
GNPS2-PRIVATE-79a524fe6a80453c9fa727c10dc129e3 826 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 14922500.0 0 0.0 17 0.0 472.217 1 temp/specs_ms.mgf826 1 monooctyl phthalate b-D-glucuronide nan nan 472.2174683 nan 1+ CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C22H30O10/c1-2-3-4-5-6-9-12-30-20(28)13-10-7-8-11-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h7-8,10-11,15-18,22-25H,2-6,9,12H2,1H3,(H,26,27)/t15?,16-,17?,18-,22-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H30O10 KXDPQGGKTQGLOW-CPJVMOPHSA-N KXDPQGGKTQGLOW N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-79a524fe6a80453c9fa727c10dc129e3
GNPS2-PRIVATE-62b281bb7c2a4209ab5004c24e604ab7 827 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 15704000.0 0 0.0 21 0.0 472.218 1 temp/specs_ms.mgf827 1 mono-2-ethylhexyl phthalate glucuronide nan nan 472.2175598 nan 1+ CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C22H30O10/c1-3-5-8-12(4-2)11-30-20(28)13-9-6-7-10-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h6-7,9-10,12,15-18,22-25H,3-5,8,11H2,1-2H3,(H,26,27)/t12?,15-,16-,17+,18-,22-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H30O10 UDJLVIABEVCMKC-OUTMRZRFSA-N UDJLVIABEVCMKC Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-62b281bb7c2a4209ab5004c24e604ab7
GNPS2-PRIVATE-df019d18d578457d92b9a26274dec8a6 828 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 4681290.0 0 0.0 16 0.0 475.233 1 temp/specs_ms.mgf828 1 norethindrone b-D-Glucuronide nan nan 475.232644 nan 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35 InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,12,15-22,24,28-30H,4-11H2,2H3,(H,31,32)/t15-,16+,17+,18-,19-,20-,21+,22-,24-,25-,26-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A CQOHDQNOAACQBL-GBJMIENCSA-N CQOHDQNOAACQBL N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-df019d18d578457d92b9a26274dec8a6
GNPS2-PRIVATE-22ed2f86063b41f09ea46a28ec12c6cb 829 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 84279.3 0 0.0 20 0.0 475.269 1 temp/specs_ms.mgf829 1 Tetrahydro 11-Deoxycorticosterone 3 Alpha-Beta-D-Glucuronide nan nan 475.26902 nan 1+ C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O InChI=1S/C27H42O9/c1-26-9-7-14(35-25-22(32)20(30)21(31)23(36-25)24(33)34)11-13(26)3-4-15-16-5-6-18(19(29)12-28)27(16,2)10-8-17(15)26/h13-18,20-23,25,28,30-32H,3-12H2,1-2H3,(H,33,34)/t13-,14-,15+,16+,17+,18-,20+,21+,22-,23+,25-,26+,27+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H42O9 FHNOSGJSTZJIRI-RVBRMEHISA-N FHNOSGJSTZJIRI Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-22ed2f86063b41f09ea46a28ec12c6cb
GNPS2-PRIVATE-51d632c6161741b99e6e314fef3b0d58 830 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2270970.0 0 0.0 21 0.0 477.103 1 temp/specs_ms.mgf830 1 Diosmetin 7-O-Beta-D-Glucuronide nan nan 477.1027521 nan 1+ COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H20O12 XCKMDTYMOHXUHG-SXFAUFNYSA-N XCKMDTYMOHXUHG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-51d632c6161741b99e6e314fef3b0d58
GNPS2-PRIVATE-6c219e4804134da08f61a53fbee49c8b 831 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1134470.0 0 0.0 18 0.0 477.103 1 temp/specs_ms.mgf831 1 Diosmetin 3-O-Beta-D-Glucuronide nan nan 477.1027521 nan 1+ COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C22H20O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H20O12 VATVKLJSQQBZTF-SXFAUFNYSA-N VATVKLJSQQBZTF Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6c219e4804134da08f61a53fbee49c8b
GNPS2-PRIVATE-7ed2d87d531d4a3798ceb2c837ad0077 832 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 710258.0 0 0.0 18 0.0 479.082 1 temp/specs_ms.mgf832 1 Quercetin7-O-Beta-D-Glucuronide nan nan 479.0820166 nan 1+ C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O13 JXWGCVLNCGCZRU-JENRNSKYSA-N JXWGCVLNCGCZRU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7ed2d87d531d4a3798ceb2c837ad0077
GNPS2-PRIVATE-514717f4be244dcab9ffd073906b4516 814 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1120660.0 0 0.0 16 0.0 449.108 1 temp/specs_ms.mgf814 1 Naringenin-7-O-β-D-Glucuronide nan nan 449.1078375 nan 1+ C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13-,16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O11 BDCRTIDKZGEVEN-CGXGPNJMSA-N BDCRTIDKZGEVEN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-514717f4be244dcab9ffd073906b4516
GNPS2-PRIVATE-61e8f2a542ee403186ae7e35a64f65d4 812 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 355655.0 0 0.0 20 0.0 448.209 1 temp/specs_ms.mgf812 1 Estradiol 17-(B-D-Glucuronide) nan nan 448.2093811 nan 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H32O8 MTKNDAQYHASLID-QXYWQCSFSA-N MTKNDAQYHASLID Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61e8f2a542ee403186ae7e35a64f65d4
GNPS2-PRIVATE-0b663cb623b14ca3a60b4a8b6b00ac6e 792 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2829250.0 0 0.0 15 0.0 405.082 1 temp/specs_ms.mgf792 1 isourolithin A-9 Glucuronide nan nan 405.0816227 nan 1+ C1=CC2=C(C=C1O)OC(=O)C3=C2C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C19H16O10/c20-7-1-3-9-11-6-8(2-4-10(11)18(26)28-12(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H16O10 PXDJLSGBCUXAJB-KSPMYQCISA-N PXDJLSGBCUXAJB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0b663cb623b14ca3a60b4a8b6b00ac6e
GNPS2-PRIVATE-57f6c27671504dc7bb034af7472362c8 801 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1671460.0 0 0.0 15 0.0 431.097 1 temp/specs_ms.mgf801 1 Daidzein 7-beta-D-Glucuronide nan nan 431.0972728 nan 1+ C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O10 MMIBOZXVZLENRZ-ZFORQUDYSA-N MMIBOZXVZLENRZ Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-57f6c27671504dc7bb034af7472362c8
GNPS2-PRIVATE-f228c516c324496791ac5455701c6cdb 793 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 741612.0 0 0.0 21 0.0 405.118 1 temp/specs_ms.mgf793 1 trans-Resveratrol-4'-O-D-Glucuronide nan nan 405.1180082 nan 1+ C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O9 CDEBVTGYVFHDMA-OTPOQTMVSA-N CDEBVTGYVFHDMA Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f228c516c324496791ac5455701c6cdb
GNPS2-PRIVATE-c315111a053847f9aa7bdfa4a053fddf 794 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 411776.0 0 0.0 20 0.0 405.118 1 temp/specs_ms.mgf794 1 trans-Resveratrol-3-O-β-D-Glucuronide nan nan 405.1180082 nan 1+ C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O9 QWSAYEBSTMCFKY-OTPOQTMVSA-N QWSAYEBSTMCFKY Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c315111a053847f9aa7bdfa4a053fddf
GNPS2-PRIVATE-c7974043e302442cbd7944ec13dd4f5b 795 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2659520.0 0 0.0 21 0.0 405.118 1 temp/specs_ms.mgf795 1 cis Resveratrol 4’-O-Beta-D-Glucuronide nan nan 405.1180082 nan 1+ C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O9 CDEBVTGYVFHDMA-BMPGWQKJSA-N CDEBVTGYVFHDMA Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c7974043e302442cbd7944ec13dd4f5b
GNPS2-PRIVATE-085ea89a2a48419d9ff27bd74917ab0a 796 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 199988.0 0 0.0 20 0.0 405.118 1 temp/specs_ms.mgf796 1 cis-Resveratrol 3-O-Beta-D-Glucuronide nan nan 405.1180082 nan 1+ C1=CC=C(C=C1)O[C@H]2[C@@H](C([C@@H]([C@@](O2)(/C=C\C3=CC=C(C=C3)O)C(=O)O)O)(O)O)O InChI=1S/C20H20O9/c21-13-8-6-12(7-9-13)10-11-19(18(24)25)17(23)20(26,27)15(22)16(29-19)28-14-4-2-1-3-5-14/h1-11,15-17,21-23,26-27H,(H,24,25)/b11-10-/t15-,16+,17+,19-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O9 VKKGFSNFUTUJOD-SUQLGZLMSA-N VKKGFSNFUTUJOD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-085ea89a2a48419d9ff27bd74917ab0a
GNPS2-PRIVATE-adade620b3b74d499be76ae221bc0690 797 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1386510.0 0 0.0 15 0.0 406.126 1 temp/specs_ms.mgf797 1 (S)-Naproxen Acyl-Beta-D-glucuronide nan nan 406.1263823 nan 1+ C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14-,15-,16+,17-,20-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H22O9 XRHIELLXTVJOKM-ODXKUVGNSA-N XRHIELLXTVJOKM Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-adade620b3b74d499be76ae221bc0690
GNPS2-PRIVATE-c33bd89f8da44b40851b4e09f9fbd66d 798 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 4920170.0 0 0.0 15 0.0 416.155 1 temp/specs_ms.mgf798 1 monobutyl phthalate acyl-b-D-glucuronide nan nan 416.1550293 nan 1+ CCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C18H22O10/c1-2-3-8-26-16(24)9-6-4-5-7-10(9)17(25)28-18-13(21)11(19)12(20)14(27-18)15(22)23/h4-7,11-14,18-21H,2-3,8H2,1H3,(H,22,23)/t11-,12-,13+,14-,18-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H22O10 SCTNBUBWGRBAFE-PCBYGDGMSA-N SCTNBUBWGRBAFE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c33bd89f8da44b40851b4e09f9fbd66d
GNPS2-PRIVATE-1f162388ceaf4cfa8bece7707d8e7219 799 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 418004.0 0 0.0 23 0.0 419.134 1 temp/specs_ms.mgf799 1 R,S Equol 7-β-D-Glucuronide nan nan 419.1336583 nan 1+ C1[C@H](COC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O9 XDPLKWRSVXUQBN-LVEHSUOCSA-N XDPLKWRSVXUQBN Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1f162388ceaf4cfa8bece7707d8e7219
GNPS2-PRIVATE-f6c60ffa2011433ea7cb289005a11d55 800 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2977240.0 0 0.0 17 0.0 422.181 1 temp/specs_ms.mgf800 1 BisphenolABeta-D-Glucuronide nan nan 422.180603 nan 1+ CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O8 KHZOXXYQSBJDHB-HBWRTXEVSA-N KHZOXXYQSBJDHB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f6c60ffa2011433ea7cb289005a11d55
GNPS2-PRIVATE-314428fc4a764cc68a9ab0bf3b5df98d 802 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 21383300.0 0 0.0 20 0.0 431.097 1 temp/specs_ms.mgf802 1 Daidzein 4’-Beta-D-Glucuronide nan nan 431.0972728 nan 1+ C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O10 ATUYSKUVHUPXBV-ZFORQUDYSA-N ATUYSKUVHUPXBV Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-314428fc4a764cc68a9ab0bf3b5df98d
GNPS2-PRIVATE-ecb1f9577ca4432d98dcc9cf1cf049c4 811 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 36349.9 0 0.0 14 0.0 447.201 1 temp/specs_ms.mgf811 1 Estrone-3-Glucuronide nan nan 447.2013439 nan 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H30O8 FJAZVHYPASAQKM-JBAURARKSA-N FJAZVHYPASAQKM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ecb1f9577ca4432d98dcc9cf1cf049c4
GNPS2-PRIVATE-79e01e4ddf1540f8ab37b6a7be478113 803 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2631490.0 0 0.0 13 0.0 431.097 1 temp/specs_ms.mgf803 1 Chrysin 7-Glucuronide nan nan 431.0972728 nan 1+ C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O10 IDRSJGHHZXBATQ-ZFORQUDYSA-N IDRSJGHHZXBATQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-79e01e4ddf1540f8ab37b6a7be478113
GNPS2-PRIVATE-be356fbc14f24dbdb5501a68c5b66894 804 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2049000.0 0 0.0 19 0.0 432.202 1 temp/specs_ms.mgf804 1 Diphenhydramine N-Beta-D-Glucuronide nan nan 432.2016783 nan 1+ C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O InChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3/t17-,18-,19+,21-,22+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A OAIGZXXQYIJBLR-WJJPVSRMSA-N OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-be356fbc14f24dbdb5501a68c5b66894
GNPS2-PRIVATE-cda0de275eaa4b8c9017e00e792d8eba 805 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 3980210.0 0 0.0 22 0.0 436.196 1 temp/specs_ms.mgf805 1 Bisphenol B Mono-b-D-glucuronide nan nan 436.196228 nan 1+ CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O InChI=1S/C22H26O8/c1-3-22(2,12-4-8-14(23)9-5-12)13-6-10-15(11-7-13)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h4-11,16-19,21,23-26H,3H2,1-2H3,(H,27,28) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H26O8 BQAKSRYZEJBTTA-UHFFFAOYSA-N BQAKSRYZEJBTTA N/A N/A N/A Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cda0de275eaa4b8c9017e00e792d8eba
GNPS2-PRIVATE-0cb76d81cb814a6ba58010eb2908f2a5 806 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5518280.0 0 0.0 18 0.0 447.092 1 temp/specs_ms.mgf806 1 Apigenin4'-O-b-D-Glucuronide nan nan 447.0921874 nan 1+ C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H18O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O11 NKRGFKAFZUDVES-ZFORQUDYSA-N NKRGFKAFZUDVES Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0cb76d81cb814a6ba58010eb2908f2a5
GNPS2-PRIVATE-f6a90ff5c863428bb0892bc8f486ee01 807 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5692460.0 0 0.0 18 0.0 447.092 1 temp/specs_ms.mgf807 1 Genistein 7-Beta-D-Glucuronide nan nan 447.0921874 nan 1+ C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O11 JIVINIISUDEORF-ZFORQUDYSA-N JIVINIISUDEORF Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f6a90ff5c863428bb0892bc8f486ee01
GNPS2-PRIVATE-a677d17f542b4226bf5b20010bffd496 808 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1167240.0 0 0.0 16 0.0 447.092 1 temp/specs_ms.mgf808 1 Genistein 4’-Beta-D-Glucuronide nan nan 447.0921874 nan 1+ C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O11 NHEBJNCJBWUPCK-ZFORQUDYSA-N NHEBJNCJBWUPCK Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a677d17f542b4226bf5b20010bffd496
GNPS2-PRIVATE-83297e08a13a48a9995848114027b92d 809 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 17151300.0 0 0.0 18 0.0 447.092 1 temp/specs_ms.mgf809 1 Apigenin 7-O-Glucuronide nan nan 447.0921874 nan 1+ C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O11 JBFOLLJCGUCDQP-ZFORQUDYSA-N JBFOLLJCGUCDQP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-83297e08a13a48a9995848114027b92d
GNPS2-PRIVATE-f08367607bb842118419930e2551f95f 810 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 3059420.0 0 0.0 13 0.0 447.092 1 temp/specs_ms.mgf810 1 Baicalin nan nan 447.0921874 nan 1+ C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O11 IKIIZLYTISPENI-ZFORQUDYSA-N IKIIZLYTISPENI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f08367607bb842118419930e2551f95f
GNPS2-PRIVATE-1fa932496a3445238ba76549a6ce5097 87 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 414860.0 0 0.0 14 0.0 529.28 1 temp/specs_ms.mgf87 1 (S)-Abscisic acid nan nan 529.27959424 nan 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1fa932496a3445238ba76549a6ce5097
GNPS2-PRIVATE-e008877fb266402e972c87bc365f9ecf 70 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 71862.4 0 0.0 21 0.0 603.168 1 temp/specs_ms.mgf70 1 Narirutin nan nan 603.1684237039999 nan 1+ CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H32O14 HXTFHSYLYXVTHC-UHFFFAOYSA-N HXTFHSYLYXVTHC Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e008877fb266402e972c87bc365f9ecf
GNPS2-PRIVATE-17515eb2b04842df8a5341d776deef3a 645 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8510310.0 0 0.0 12 0.0 341.087 1 temp/specs_ms.mgf645 1 Aesculin nan nan 341.0867080919999 nan 1+ OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H16O9 XHCADAYNFIFUHF-UHFFFAOYSA-N XHCADAYNFIFUHF Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-17515eb2b04842df8a5341d776deef3a
GNPS2-PRIVATE-7d27445b75154ec1ad6d2c026e9a0480 156 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 97912500.0 0 0.0 14 0.0 306.206 1 temp/specs_ms.mgf156 1 Capsaicin nan nan 306.206369724 nan 1+ COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7d27445b75154ec1ad6d2c026e9a0480
GNPS2-PRIVATE-92b215018bfc407aaf56e8e6f2967e6c 207 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27418.8 0 0.0 10 0.0 445.143 1 temp/specs_ms.mgf207 1 Flavone nan nan 445.14343512 nan 1+ O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O2 VHBFFQKBGNRLFZ-UHFFFAOYSA-N VHBFFQKBGNRLFZ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-92b215018bfc407aaf56e8e6f2967e6c
GNPS2-PRIVATE-6b3f77f80bb947f99935277aa371044b 206 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13429.7 0 0.0 8 0.0 245.057 0 temp/specs_ms.mgf206 1 Flavone nan nan 245.05729756 nan 0+ O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O2 VHBFFQKBGNRLFZ-UHFFFAOYSA-N VHBFFQKBGNRLFZ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b3f77f80bb947f99935277aa371044b
GNPS2-PRIVATE-41eec93919004f7da18d12ef33cad6c2 720 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 226069.0 0 0.0 18 0.0 429.117 1 temp/specs_ms.mgf720 1 Calycosin 7-galactoside nan nan 429.1174569039999 nan 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-41eec93919004f7da18d12ef33cad6c2
GNPS2-PRIVATE-6b1887d681f3447d94d26b10c8b36866 725 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 46221.3 0 0.0 11 0.0 931.206 1 temp/specs_ms.mgf725 1 Calycosin 7-galactoside nan nan 931.2057518079998 nan 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b1887d681f3447d94d26b10c8b36866
GNPS2-PRIVATE-959002d1e8cf4a21a48cb541ec6ccceb 154 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 26963.2 0 0.0 12 0.0 591.126 1 temp/specs_ms.mgf154 1 Biochanin A nan nan 591.126164968 nan 1+ COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O5 WUADCCWRTIWANL-UHFFFAOYSA-N WUADCCWRTIWANL Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-959002d1e8cf4a21a48cb541ec6ccceb
GNPS2-PRIVATE-c3f132368f834fa8891bc2469691da7c 155 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 28813.4 0 0.0 17 0.0 307.058 0 temp/specs_ms.mgf155 1 Biochanin A nan nan 307.057691484 nan 0+ COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O5 WUADCCWRTIWANL-UHFFFAOYSA-N WUADCCWRTIWANL Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c3f132368f834fa8891bc2469691da7c
GNPS2-PRIVATE-528b1e85ce424104a4ea258fe8bf880c 721 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 841075.0 0 0.0 19 0.0 915.232 1 temp/specs_ms.mgf721 1 Calycosin 7-galactoside nan nan 915.231811808 nan 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-528b1e85ce424104a4ea258fe8bf880c
GNPS2-PRIVATE-43c3273bdf6f45ad8433ecda6b6583ca 202 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21612.7 0 0.0 12 0.0 455.074 1 temp/specs_ms.mgf202 1 Daidzin nan nan 455.07389022 nan 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-43c3273bdf6f45ad8433ecda6b6583ca
GNPS2-PRIVATE-9f6260921ae442d39ed2a1cf9dad318e 157 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 164667.0 0 0.0 10 0.0 633.387 1 temp/specs_ms.mgf157 1 Capsaicin nan nan 633.3874054480001 nan 1+ COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9f6260921ae442d39ed2a1cf9dad318e
GNPS2-PRIVATE-b1b40baf83324f3b91eb7b1b7c2b0481 158 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17699.7 0 0.0 10 0.0 328.188 1 temp/specs_ms.mgf158 1 Capsaicin nan nan 328.188311724 nan 1+ COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b1b40baf83324f3b91eb7b1b7c2b0481
GNPS2-PRIVATE-1fe372f8b6464ec7a8afd5bd9ed0e990 159 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2922420.0 0 0.0 14 0.0 611.405 1 temp/specs_ms.mgf159 1 Capsaicin nan nan 611.4054634480001 nan 1+ COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1fe372f8b6464ec7a8afd5bd9ed0e990
GNPS2-PRIVATE-3fab8ccca8174442a511eb1320db8f64 160 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17456.6 0 0.0 10 0.0 344.162 0 temp/specs_ms.mgf160 1 Capsaicin nan nan 344.16225172400004 nan 0+ COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H27NO3 N/A N/A N/A N/A N/A Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3fab8ccca8174442a511eb1320db8f64
GNPS2-PRIVATE-3f7bdcecbc6f424fbf3dc5975ab432e5 161 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 24937.5 0 0.0 12 0.0 327.107 1 temp/specs_ms.mgf161 1 Bilobalide nan nan 327.10744353599995 nan 1+ [H][C@]12C[C@@](O)(C(C)(C)C)[C@]34[C@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H18O8 MOLPUWBMSBJXER-NRSGSQFTSA-N MOLPUWBMSBJXER Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3f7bdcecbc6f424fbf3dc5975ab432e5
GNPS2-PRIVATE-f550ae7879bc482f9db21e1dc46c9bca 162 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 40809.0 0 0.0 13 0.0 675.19 1 temp/specs_ms.mgf162 1 Bilobalide nan nan 675.189553072 nan 1+ [H][C@]12C[C@@](O)(C(C)(C)C)[C@]34[C@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H18O8 MOLPUWBMSBJXER-NRSGSQFTSA-N MOLPUWBMSBJXER Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f550ae7879bc482f9db21e1dc46c9bca
GNPS2-PRIVATE-c24681e7e59d413d8ff4b3622e7c8709 151 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 50628.1 0 0.0 9 0.0 163.075 1 temp/specs_ms.mgf151 1 Cassiastearoptene nan nan 163.07535556 nan 1+ COC1=CC=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 N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H10O2 KKVZAVRSVHUSPL-GQCTYLIASA-N KKVZAVRSVHUSPL N/A N/A N/A Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c24681e7e59d413d8ff4b3622e7c8709
GNPS2-PRIVATE-2c9df879df004599b12b702cc7a3d859 150 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 100527.0 0 0.0 7 0.0 153.127 0 temp/specs_ms.mgf150 1 Camphor nan nan 153.127391132 nan 0+ [H][C@@]12CC[C@@](C)(C(=O)C1)C2(C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H16O DSSYKIVIOFKYAU-XCBNKYQSSA-N DSSYKIVIOFKYAU Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Camphane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2c9df879df004599b12b702cc7a3d859
GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2 149 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 90080.8 0 0.0 9 0.0 184.986 1 temp/specs_ms.mgf149 1 Di-2-propenyl disulfide, 9CI nan nan 184.98555032 nan 1+ C=CCSSCC=C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H10S2 PFRGXCVKLLPLIP-UHFFFAOYSA-N PFRGXCVKLLPLIP N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2
GNPS2-PRIVATE-ee8718d864fb459b9ffd40433af0679f 719 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2163000.0 0 0.0 20 0.0 447.129 1 temp/specs_ms.mgf719 1 Calycosin 7-galactoside nan nan 447.1285729039999 nan 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ee8718d864fb459b9ffd40433af0679f
GNPS2-PRIVATE-55a2c3524cab45c4b6e101ed322c2806 718 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2345530.0 0 0.0 21 0.0 446.121 0 temp/specs_ms.mgf718 1 Calycosin 7-galactoside nan nan 446.1212969039999 nan 0+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-55a2c3524cab45c4b6e101ed322c2806
GNPS2-PRIVATE-90b4b9c040b64256b34ac99d13e6e9e7 147 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5601.31 0 0.0 15 0.0 505.111 1 temp/specs_ms.mgf147 1 Agnuside nan nan 505.1106696519999 nan 1+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-90b4b9c040b64256b34ac99d13e6e9e7
GNPS2-PRIVATE-b6d7fb6a537843cbb0b8e0ab53071c5e 146 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 69669.2 0 0.0 16 0.0 431.134 0 temp/specs_ms.mgf146 1 Agnuside nan nan 431.1336476519999 nan 0+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b6d7fb6a537843cbb0b8e0ab53071c5e
GNPS2-PRIVATE-200540d1f5084350ac181cb7df4d9c6c 717 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 19183.7 0 0.0 10 0.0 475.1 1 temp/specs_ms.mgf717 1 Phloridzin nan nan 475.1001049679999 nan 1+ OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-200540d1f5084350ac181cb7df4d9c6c
GNPS2-PRIVATE-4454cc5f17244ffa9e202fe8a19d7006 211 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4670680.0 0 0.0 13 0.0 295.129 1 temp/specs_ms.mgf211 1 gamma-Glutamylphenylalanine nan nan 295.128847676 nan 1+ N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H18N2O5 XHHOHZPNYFQJKL-QWRGUYRKSA-N XHHOHZPNYFQJKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4454cc5f17244ffa9e202fe8a19d7006
GNPS2-PRIVATE-813c576ab358418a91af49c70a791d90 144 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 105893.0 0 0.0 9 0.0 955.284 1 temp/specs_ms.mgf144 1 Agnuside nan nan 955.2842413039998 nan 1+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-813c576ab358418a91af49c70a791d90
GNPS2-PRIVATE-cff31941d54b4dc59b046d59f21065e4 143 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 997013.0 0 0.0 16 0.0 449.144 1 temp/specs_ms.mgf143 1 Agnuside nan nan 449.1436716519999 nan 1+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cff31941d54b4dc59b046d59f21065e4
GNPS2-PRIVATE-c74655246d924f168cc572d97bb594f7 142 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22204.6 0 0.0 12 0.0 466.148 1 temp/specs_ms.mgf142 1 Agnuside nan nan 466.1475116519999 nan 1+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c74655246d924f168cc572d97bb594f7
GNPS2-PRIVATE-8a0af0a02d5e4397a33f9640050a107d 141 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 123867.0 0 0.0 14 0.0 469.074 1 temp/specs_ms.mgf141 1 Baicalin nan nan 469.0741293959999 nan 1+ O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O11 IKIIZLYTISPENI-UNJWAJPSSA-N IKIIZLYTISPENI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8a0af0a02d5e4397a33f9640050a107d
GNPS2-PRIVATE-024dcc292cdf49b59d9bcdaf8f9b3635 212 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 35655.3 0 0.0 12 0.0 317.111 0 temp/specs_ms.mgf212 1 gamma-Glutamylphenylalanine nan nan 317.110789676 nan 0+ N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H18N2O5 XHHOHZPNYFQJKL-QWRGUYRKSA-N XHHOHZPNYFQJKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-024dcc292cdf49b59d9bcdaf8f9b3635
GNPS2-PRIVATE-f33e644c208643fe83faaae5340b3b69 140 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 122159.0 0 0.0 12 0.0 915.159 1 temp/specs_ms.mgf140 1 Baicalin nan nan 915.1590407919998 nan 1+ O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O11 IKIIZLYTISPENI-UNJWAJPSSA-N IKIIZLYTISPENI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f33e644c208643fe83faaae5340b3b69
GNPS2-PRIVATE-ede81497dfbe45d39a2eb4d4836f1125 139 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1438330.0 0 0.0 16 0.0 447.092 1 temp/specs_ms.mgf139 1 Baicalin nan nan 447.0921873959999 nan 1+ O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O11 IKIIZLYTISPENI-UNJWAJPSSA-N IKIIZLYTISPENI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ede81497dfbe45d39a2eb4d4836f1125
GNPS2-PRIVATE-4d13a5b1650b4513b6d7a9953aedc1e4 185 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 12167100.0 0 0.0 11 0.0 308.222 1 temp/specs_ms.mgf185 1 Dihydrocapsaicin nan nan 308.222019788 nan 1+ COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H29NO3 XJQPQKLURWNAAH-UHFFFAOYSA-N XJQPQKLURWNAAH Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4d13a5b1650b4513b6d7a9953aedc1e4
GNPS2-PRIVATE-d4e99fdbe3da4694939185d95c764f76 203 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38036.4 0 0.0 11 0.0 187.993 0 temp/specs_ms.mgf203 1 Benzyl isothiocyanate nan nan 187.993078224 nan 0+ S=C=NCC1=CC=CC=C1 InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H7NS MDKCFLQDBWCQCV-UHFFFAOYSA-N MDKCFLQDBWCQCV N/A N/A N/A Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d4e99fdbe3da4694939185d95c764f76
GNPS2-PRIVATE-d9a1915827a14ee892eaf79760a30f1f 201 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15323.3 0 0.0 11 0.0 833.229 1 temp/specs_ms.mgf201 1 Daidzin nan nan 833.2287404399999 nan 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d9a1915827a14ee892eaf79760a30f1f
GNPS2-PRIVATE-872b44518b894f909f4f9c17d56a10ae 213 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 44704.6 0 0.0 21 0.0 589.25 1 temp/specs_ms.mgf213 1 gamma-Glutamylphenylalanine nan nan 589.250419352 nan 1+ N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H18N2O5 XHHOHZPNYFQJKL-QWRGUYRKSA-N XHHOHZPNYFQJKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-872b44518b894f909f4f9c17d56a10ae
GNPS2-PRIVATE-b77589e071394a1c8516c80344e6405d 191 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 25245.8 0 0.0 13 0.0 377.084 1 temp/specs_ms.mgf191 1 Cryptochlorogenic acid nan nan 377.0843001559999 nan 1+ O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O9 GYFFKZTYYAFCTR-JUHZACGLSA-N GYFFKZTYYAFCTR Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b77589e071394a1c8516c80344e6405d
GNPS2-PRIVATE-f398b76e3bbc43bba0482a29de4d47e5 722 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 250555.0 0 0.0 11 0.0 469.111 1 temp/specs_ms.mgf722 1 Calycosin 7-galactoside nan nan 469.1105149039999 nan 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f398b76e3bbc43bba0482a29de4d47e5
GNPS2-PRIVATE-e7998d59d70849fc89e40a4346c08bb0 178 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27357.2 0 0.0 12 0.0 341.269 1 temp/specs_ms.mgf178 1 delta-Decalactone nan nan 341.268635632 nan 1+ CCCCCC1CCCC(=O)O1 InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H18O2 GHBSPIPJMLAMEP-UHFFFAOYSA-N GHBSPIPJMLAMEP Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e7998d59d70849fc89e40a4346c08bb0
GNPS2-PRIVATE-b7259969b3594a98a9e24a88df34696c 179 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 61222.8 0 0.0 10 0.0 219.174 1 temp/specs_ms.mgf179 1 Curcumol nan nan 219.173790008 nan 1+ CC(C)C1CC23OC1(O)CC(=C)C2CCC3C InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H24O2 QRMPRVXWPCLVNI-UHFFFAOYSA-N QRMPRVXWPCLVNI Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Guaiane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b7259969b3594a98a9e24a88df34696c
GNPS2-PRIVATE-5e67be9f0ce34a6096519466e9f19035 195 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4534.3 0 0.0 8 0.0 391.115 1 temp/specs_ms.mgf195 1 Curcumin nan nan 391.11520636 nan 1+ COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5e67be9f0ce34a6096519466e9f19035
GNPS2-PRIVATE-67af94580b8f47dd8362a7340aa56c8b 194 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 193924.0 0 0.0 11 0.0 759.241 1 temp/specs_ms.mgf194 1 Curcumin nan nan 759.24119472 nan 1+ COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-67af94580b8f47dd8362a7340aa56c8b
GNPS2-PRIVATE-babe834d488444cdb0b974ce40d9cf7b 193 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4265800.0 0 0.0 19 0.0 369.133 1 temp/specs_ms.mgf193 1 Curcumin nan nan 369.13326436 nan 1+ COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-babe834d488444cdb0b974ce40d9cf7b
GNPS2-PRIVATE-fe311167887f49509dfa5bb1db04246f 190 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 101659.0 0 0.0 14 0.0 355.102 1 temp/specs_ms.mgf190 1 Cryptochlorogenic acid nan nan 355.1023581559999 nan 1+ O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O9 GYFFKZTYYAFCTR-JUHZACGLSA-N GYFFKZTYYAFCTR Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fe311167887f49509dfa5bb1db04246f
GNPS2-PRIVATE-0556796b8674432eb6fecdfac616aa65 163 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 182166.0 0 0.0 17 0.0 354.095 0 temp/specs_ms.mgf163 1 Chlorogenic acid nan nan 354.09508215599993 nan 0+ O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0556796b8674432eb6fecdfac616aa65
GNPS2-PRIVATE-31df540290f845e1815559d305e70183 189 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 80576.1 0 0.0 12 0.0 354.095 0 temp/specs_ms.mgf189 1 Cryptochlorogenic acid nan nan 354.09508215599993 nan 0+ O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O9 GYFFKZTYYAFCTR-JUHZACGLSA-N GYFFKZTYYAFCTR Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-31df540290f845e1815559d305e70183
GNPS2-PRIVATE-d67a34aecea8448d8232509aa912bae9 188 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8433750.0 0 0.0 13 0.0 615.437 1 temp/specs_ms.mgf188 1 Dihydrocapsaicin nan nan 615.4367635760001 nan 1+ COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H29NO3 XJQPQKLURWNAAH-UHFFFAOYSA-N XJQPQKLURWNAAH Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d67a34aecea8448d8232509aa912bae9
GNPS2-PRIVATE-459f22d29820486d8fb838f67ae501bd 182 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 199482.0 0 0.0 13 0.0 531.105 1 temp/specs_ms.mgf182 1 Daidzein nan nan 531.1050356000001 nan 1+ OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N ZQSIJRDFPHDXIC Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-459f22d29820486d8fb838f67ae501bd
GNPS2-PRIVATE-ae97d51c9a094a7dafb148b0e0afc5dc 187 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18275.5 0 0.0 10 0.0 330.204 1 temp/specs_ms.mgf187 1 Dihydrocapsaicin nan nan 330.203961788 nan 1+ COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H29NO3 XJQPQKLURWNAAH-UHFFFAOYSA-N XJQPQKLURWNAAH Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ae97d51c9a094a7dafb148b0e0afc5dc
GNPS2-PRIVATE-3467de561f6b4e6587960bb355963fa3 183 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36378.6 0 0.0 13 0.0 277.047 0 temp/specs_ms.mgf183 1 Daidzein nan nan 277.0471268 nan 0+ OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N ZQSIJRDFPHDXIC Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3467de561f6b4e6587960bb355963fa3
GNPS2-PRIVATE-bffc60e667bf4842ad2a128f0e619b7e 184 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17743.8 0 0.0 11 0.0 293.021 1 temp/specs_ms.mgf184 1 Daidzein nan nan 293.0210668 nan 1+ OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N ZQSIJRDFPHDXIC Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bffc60e667bf4842ad2a128f0e619b7e
GNPS2-PRIVATE-747de01a79524c0f843ee590c6dea220 176 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 97294.8 0 0.0 9 0.0 171.138 1 temp/specs_ms.mgf176 1 delta-Decalactone nan nan 171.137955816 nan 1+ CCCCCC1CCCC(=O)O1 InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H18O2 GHBSPIPJMLAMEP-UHFFFAOYSA-N GHBSPIPJMLAMEP Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-747de01a79524c0f843ee590c6dea220
GNPS2-PRIVATE-ffa72d44372943b9bfbefe19b0ff481c 196 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21256.2 0 0.0 12 0.0 407.089 1 temp/specs_ms.mgf196 1 Curcumin nan nan 407.08914636 nan 1+ COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ffa72d44372943b9bfbefe19b0ff481c
GNPS2-PRIVATE-5c25d4ae67944f45b014f31b4e9deb97 723 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 59497.7 0 0.0 10 0.0 893.25 1 temp/specs_ms.mgf723 1 Calycosin 7-galactoside nan nan 893.2498698079999 nan 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5c25d4ae67944f45b014f31b4e9deb97
GNPS2-PRIVATE-5b32380160ee4ad9a3df59d0c6e0aa52 197 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 7167810.0 0 0.0 15 0.0 417.118 1 temp/specs_ms.mgf197 1 Daidzin nan nan 417.1180082199999 nan 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5b32380160ee4ad9a3df59d0c6e0aa52
GNPS2-PRIVATE-99f1bea92d6f40d9b4cf3ddb7aeb94b5 174 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 105414.0 0 0.0 19 0.0 657.07 1 temp/specs_ms.mgf174 1 Corilagin nan nan 657.069831864 nan 1+ O[C@@H]1[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2 InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H22O18 TUSDEZXZIZRFGC-XIGLUPEJSA-N TUSDEZXZIZRFGC Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Gallotannins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-99f1bea92d6f40d9b4cf3ddb7aeb94b5
GNPS2-PRIVATE-3d63bd8b41dd4e7c8a0a237445784a8b 173 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 6871.9 0 0.0 10 0.0 411.12 1 temp/specs_ms.mgf173 1 Arctigenin nan nan 411.120446488 nan 1+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3d63bd8b41dd4e7c8a0a237445784a8b
GNPS2-PRIVATE-21d79fb8273c4941b6ce2fc5d4eb28b6 724 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 12707.8 0 0.0 7 0.0 485.084 1 temp/specs_ms.mgf724 1 Calycosin 7-galactoside nan nan 485.0844549039999 nan 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-21d79fb8273c4941b6ce2fc5d4eb28b6
GNPS2-PRIVATE-f95889c246d84ca28889c7b072d72052 171 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 43558.7 0 0.0 17 0.0 395.147 1 temp/specs_ms.mgf171 1 Arctigenin nan nan 395.146506488 nan 1+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f95889c246d84ca28889c7b072d72052
GNPS2-PRIVATE-f6bd7d89472d47c99b885042c272f108 170 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 159275.0 0 0.0 20 0.0 767.304 1 temp/specs_ms.mgf170 1 Arctigenin nan nan 767.303794976 nan 1+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f6bd7d89472d47c99b885042c272f108
GNPS2-PRIVATE-10fc976c7ba649c39a427c07ba96e19c 198 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 302477.0 0 0.0 9 0.0 855.211 1 temp/specs_ms.mgf198 1 Daidzin nan nan 855.2106824399999 nan 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-10fc976c7ba649c39a427c07ba96e19c
GNPS2-PRIVATE-1fa102b1ed7e43c2b27d78df8c069053 169 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2998400.0 0 0.0 16 0.0 355.153 1 temp/specs_ms.mgf169 1 Arctigenin nan nan 355.1534484879999 nan 1+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1fa102b1ed7e43c2b27d78df8c069053
GNPS2-PRIVATE-0a0b65d457e14b2aabfb28d22c17c3c7 167 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3646600.0 0 0.0 18 0.0 372.157 0 temp/specs_ms.mgf167 1 Arctigenin nan nan 372.157288488 nan 0+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0a0b65d457e14b2aabfb28d22c17c3c7
GNPS2-PRIVATE-b269c29f59234b68a6a41e4a15fa438c 199 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 141695.0 0 0.0 10 0.0 439.1 1 temp/specs_ms.mgf199 1 Daidzin nan nan 439.0999502199999 nan 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b269c29f59234b68a6a41e4a15fa438c
GNPS2-PRIVATE-0d4e880b7b6a4384bb053c40120634ff 166 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 42740.9 0 0.0 11 0.0 377.084 1 temp/specs_ms.mgf166 1 Chlorogenic acid nan nan 377.0843001559999 nan 1+ O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0d4e880b7b6a4384bb053c40120634ff
GNPS2-PRIVATE-cbb322c9551a482d90b33eb9d84e0bbb 165 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 47098.8 0 0.0 8 0.0 731.179 1 temp/specs_ms.mgf165 1 Chlorogenic acid nan nan 731.1793823119999 nan 1+ O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cbb322c9551a482d90b33eb9d84e0bbb
GNPS2-PRIVATE-0090e40d620e4c6893604fe5c768993f 164 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 662673.0 0 0.0 11 0.0 355.102 1 temp/specs_ms.mgf164 1 Chlorogenic acid nan nan 355.1023581559999 nan 1+ O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0090e40d620e4c6893604fe5c768993f
GNPS2-PRIVATE-baec9f8ef929411e82b8599366d6013f 200 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 23048.7 0 0.0 11 0.0 381.097 0 temp/specs_ms.mgf200 1 Daidzin nan nan 381.0968682199999 nan 0+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-baec9f8ef929411e82b8599366d6013f
GNPS2-PRIVATE-c46a10fc68ce4570864dc5179a6017c3 137 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10485000.0 0 0.0 14 0.0 411.18 1 temp/specs_ms.mgf137 1 alpha-Mangostin nan nan 411.180214552 nan 1+ COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H26O6 GNRIZKKCNOBBMO-UHFFFAOYSA-N GNRIZKKCNOBBMO Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthones Plant xanthones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c46a10fc68ce4570864dc5179a6017c3
GNPS2-PRIVATE-022f6cad2e11404690401de4c4790e22 138 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1323180.0 0 0.0 20 0.0 446.085 1 temp/specs_ms.mgf138 1 Baicalin nan nan 446.0849113959999 nan 1+ O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H18O11 IKIIZLYTISPENI-UNJWAJPSSA-N IKIIZLYTISPENI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-022f6cad2e11404690401de4c4790e22
GNPS2-PRIVATE-051b856271c04a7fb92bd323f1c45d5b 136 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 9142090.0 0 0.0 18 0.0 410.173 0 temp/specs_ms.mgf136 1 alpha-Mangostin nan nan 410.172938552 nan 0+ COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C24H26O6 GNRIZKKCNOBBMO-UHFFFAOYSA-N GNRIZKKCNOBBMO Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthones Plant xanthones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-051b856271c04a7fb92bd323f1c45d5b
GNPS2-PRIVATE-09435cf4ecc847caa71cae7f9de2506f 223 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 697754.0 0 0.0 27 0.0 499.305 1 temp/specs_ms.mgf223 1 Ganoderic acid A nan nan 499.304863748 nan 1+ CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H44O7 DYOKDAQBNHPJFD-UHFFFAOYSA-N DYOKDAQBNHPJFD Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-09435cf4ecc847caa71cae7f9de2506f
GNPS2-PRIVATE-46eb8266a12949c6b6bd6cbb1f187743 733 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4754630.0 0 0.0 13 0.0 413.329 0 temp/specs_ms.mgf733 1 Solasodine nan nan 413.329379616 nan 0+ CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H43NO2 KWVISVAMQJWJSZ-UHFFFAOYSA-N KWVISVAMQJWJSZ Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-46eb8266a12949c6b6bd6cbb1f187743
GNPS2-PRIVATE-72592f13961d4e8a975d05d6b72ee2c7 111 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 86625.4 0 0.0 13 0.0 435.245 0 temp/specs_ms.mgf111 1 7-Isopropyl-1,4-dimethylazulene nan nan 435.244859152 nan 0+ CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1 InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H18 FWKQNCXZGNBPFD-UHFFFAOYSA-N FWKQNCXZGNBPFD Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Guaiane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-72592f13961d4e8a975d05d6b72ee2c7
GNPS2-PRIVATE-edd2fb4a590649d0b51382c166357f6c 135 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15954500.0 0 0.0 16 0.0 328.154 1 temp/specs_ms.mgf135 1 Boldine nan nan 328.154334152 nan 1+ COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34 InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H21NO4 LZJRNLRASBVRRX-UHFFFAOYSA-N LZJRNLRASBVRRX N/A N/A N/A Tyrosine alkaloids Aporphine alkaloids|Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-edd2fb4a590649d0b51382c166357f6c
GNPS2-PRIVATE-49b533aff68f418492102895df6800e5 226 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 25450.7 0 0.0 12 0.0 555.272 1 temp/specs_ms.mgf226 1 Ganoderic acid A nan nan 555.271861748 nan 1+ CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H44O7 DYOKDAQBNHPJFD-UHFFFAOYSA-N DYOKDAQBNHPJFD Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-49b533aff68f418492102895df6800e5
GNPS2-PRIVATE-a4b4b889aac54d8aa981f7bd01314eaf 714 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15936.8 0 0.0 9 0.0 436.137 0 temp/specs_ms.mgf714 1 Phloridzin nan nan 436.1369469679999 nan 0+ OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a4b4b889aac54d8aa981f7bd01314eaf
GNPS2-PRIVATE-0230768962d64859850d1229c0f74026 108 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3489650.0 0 0.0 6 0.0 164.02 1 temp/specs_ms.mgf108 1 3-Methylsulfinylpropyl isothiocyanate nan nan 164.019831908 nan 1+ CS(=O)CCCN=C=S InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H9NOS2 LELAOEBVZLPXAZ-UHFFFAOYSA-N LELAOEBVZLPXAZ N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0230768962d64859850d1229c0f74026
GNPS2-PRIVATE-3f32cd28de144daabc79e49195047544 713 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 82188.9 0 0.0 12 0.0 783.205 1 temp/specs_ms.mgf713 1 Tangeretin nan nan 783.2049639599999 nan 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3f32cd28de144daabc79e49195047544
GNPS2-PRIVATE-bb8bcac752ba404fa0bd170dd233c0c0 107 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 86568.5 0 0.0 15 0.0 313.145 1 temp/specs_ms.mgf107 1 3-Indoleacetonitrile nan nan 313.144772512 nan 1+ N#CCC1=CNC2=C1C=CC=C2 InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A H3N DMCPFOBLJMLSNX-UHFFFAOYSA-N DMCPFOBLJMLSNX Organoheterocyclic compounds Indoles and derivatives Indoles Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bb8bcac752ba404fa0bd170dd233c0c0
GNPS2-PRIVATE-2d21968d586144fd82b57d22dc8144b0 736 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 891386.0 0 0.0 20 0.0 446.121 1 temp/specs_ms.mgf736 1 Trifolirhizin nan nan 446.1212969039999 nan 1+ OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 VGSYCWGXBYZLLE-UHFFFAOYSA-N VGSYCWGXBYZLLE Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Isoflavonoids Pterocarpan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2d21968d586144fd82b57d22dc8144b0
GNPS2-PRIVATE-5f44b4b1862f4330b26be3f936c3870c 105 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36399.8 0 0.0 11 0.0 265.05 1 temp/specs_ms.mgf105 1 3,3',4',7-Tetrahydroxyflavone nan nan 265.049524104 nan 1+ COC1=CC=C(C=C1O)C1=C(O)C(=O)C2=CC=C(O)C=C2O1 InChI=1S/C16H12O6/c1-21-12-5-2-8(6-11(12)18)16-15(20)14(19)10-4-3-9(17)7-13(10)22-16/h2-7,17-18,20H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O6 QVYSSMFEUBQBEU-UHFFFAOYSA-N QVYSSMFEUBQBEU Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5f44b4b1862f4330b26be3f936c3870c
GNPS2-PRIVATE-1ede2b7285644bd8a418f296f67189d3 712 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 16957.6 0 0.0 9 0.0 411.084 1 temp/specs_ms.mgf712 1 Tangeretin nan nan 411.08406098 nan 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1ede2b7285644bd8a418f296f67189d3
GNPS2-PRIVATE-b78556f072a34ee69d881c863e8f5fab 711 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20094.1 0 0.0 11 0.0 337.107 1 temp/specs_ms.mgf711 1 Tangeretin nan nan 337.1070389799999 nan 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b78556f072a34ee69d881c863e8f5fab
GNPS2-PRIVATE-6987b0226a3546e2b2040bca54777171 104 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 25479.4 0 0.0 10 0.0 245.081 1 temp/specs_ms.mgf104 1 3,3',4'5-Tetrahydroxystilbene nan nan 245.080834864 nan 1+ OC1=CC(\C=C\C2=CC(O)=C(O)C=C2)=CC(O)=C1 InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H12O4 CDRPUGZCRXZLFL-OWOJBTEDSA-N CDRPUGZCRXZLFL N/A N/A N/A Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6987b0226a3546e2b2040bca54777171
GNPS2-PRIVATE-2e3f6b76892a40b590736445f8d9e7f4 103 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 359109.0 0 0.0 21 0.0 387.195 1 temp/specs_ms.mgf103 1 3-(Dimethylaminomethyl)indole nan nan 387.194554896 nan 1+ CN(C)CC1=CNC2=CC=CC=C12 InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H14N2 OCDGBSUVYYVKQZ-UHFFFAOYSA-N OCDGBSUVYYVKQZ Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2e3f6b76892a40b590736445f8d9e7f4
GNPS2-PRIVATE-1f6b6829ecb248aa83e5ced7142b64da 102 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 149570.0 0 0.0 9 0.0 175.123 1 temp/specs_ms.mgf102 1 3-(Dimethylaminomethyl)indole nan nan 175.12297444799998 nan 1+ CN(C)CC1=CNC2=CC=CC=C12 InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H14N2 OCDGBSUVYYVKQZ-UHFFFAOYSA-N OCDGBSUVYYVKQZ Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1f6b6829ecb248aa83e5ced7142b64da
GNPS2-PRIVATE-02872b5561b84123b894891a074c5142 232 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18372.0 0 0.0 10 0.0 214.111 0 temp/specs_ms.mgf232 1 Harmaline nan nan 214.110613068 nan 0+ COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H14N2O RERZNCLIYCABFS-UHFFFAOYSA-N RERZNCLIYCABFS N/A N/A N/A Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-02872b5561b84123b894891a074c5142
GNPS2-PRIVATE-45dd994da4204b8aa1de1a6fffbcc3e4 100 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 45120.0 0 0.0 10 0.0 197.154 1 temp/specs_ms.mgf100 1 2-Hexenal nan nan 197.15360588 nan 1+ CCCC=CC=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H10O MBDOYVRWFFCFHM-UHFFFAOYSA-N MBDOYVRWFFCFHM Organic oxygen compounds Organooxygen compounds Carbonyl compounds Fatty acyls Fatty aldehydes Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-45dd994da4204b8aa1de1a6fffbcc3e4
GNPS2-PRIVATE-a9dbaec5e62d406bb7f5ccab576376c6 737 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 120980.0 0 0.0 17 0.0 447.129 1 temp/specs_ms.mgf737 1 Trifolirhizin nan nan 447.1285729039999 nan 1+ OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H22O10 VGSYCWGXBYZLLE-UHFFFAOYSA-N VGSYCWGXBYZLLE Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Isoflavonoids Pterocarpan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a9dbaec5e62d406bb7f5ccab576376c6
GNPS2-PRIVATE-6ca8a88c52e74e11864287765295ac59 98 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 95266.9 0 0.0 16 0.0 519.201 1 temp/specs_ms.mgf98 1 (-)-Gossypol nan nan 519.20134392 nan 1+ CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H30O8 QBKSWRVVCFFDOT-UHFFFAOYSA-N QBKSWRVVCFFDOT Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Cadinane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6ca8a88c52e74e11864287765295ac59
GNPS2-PRIVATE-45beeb94ed424642ac05b9723aa7cb5c 97 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 259083.0 0 0.0 19 0.0 459.092 1 temp/specs_ms.mgf97 1 (-)-Epigallocatechin-3-gallate nan nan 459.0921873959999 nan 1+ OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H18O11 WMBWREPUVVBILR-WIYYLYMNSA-N WMBWREPUVVBILR Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-45beeb94ed424642ac05b9723aa7cb5c
GNPS2-PRIVATE-ba4a2524d4224246a8b8eaf82476ab9f 96 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18405.7 0 0.0 10 0.0 397.105 1 temp/specs_ms.mgf96 1 (-)-Matairesinol nan nan 397.104796424 nan 1+ [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N MATGKVZWFZHCLI Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ba4a2524d4224246a8b8eaf82476ab9f
GNPS2-PRIVATE-23d3b4e7ea514b258973d7b9ad18b8c7 95 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18602.7 0 0.0 9 0.0 381.131 1 temp/specs_ms.mgf95 1 (-)-Matairesinol nan nan 381.130856424 nan 1+ [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N MATGKVZWFZHCLI Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-23d3b4e7ea514b258973d7b9ad18b8c7
GNPS2-PRIVATE-f14edc4016344a40b6f5376523ac9a4c 94 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 347688.0 0 0.0 13 0.0 341.138 1 temp/specs_ms.mgf94 1 (-)-Matairesinol nan nan 341.1377984239999 nan 1+ [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N MATGKVZWFZHCLI Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f14edc4016344a40b6f5376523ac9a4c
GNPS2-PRIVATE-09f60d42fc5441e5a24797e845c6bc30 93 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 274909.0 0 0.0 17 0.0 359.149 1 temp/specs_ms.mgf93 1 (-)-Matairesinol nan nan 359.14891442399994 nan 1+ [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N MATGKVZWFZHCLI Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-09f60d42fc5441e5a24797e845c6bc30
GNPS2-PRIVATE-bb72aabfe4c348e6aa7a8e7145207d3c 92 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 218316.0 0 0.0 20 0.0 358.142 0 temp/specs_ms.mgf92 1 (-)-Matairesinol nan nan 358.14163842399995 nan 0+ [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N MATGKVZWFZHCLI Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bb72aabfe4c348e6aa7a8e7145207d3c
GNPS2-PRIVATE-5294053bffc04d669bcb58fe7cdf14e1 91 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 7499860.0 0 0.0 10 0.0 325.143 1 temp/specs_ms.mgf91 1 (R)-Glabridin nan nan 325.14343512 nan 1+ CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2 InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O4 LBQIJVLKGVZRIW-UHFFFAOYSA-N LBQIJVLKGVZRIW Phenylpropanoids and polyketides Isoflavonoids Pyranoisoflavonoids Isoflavonoids Isoflavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5294053bffc04d669bcb58fe7cdf14e1
GNPS2-PRIVATE-aa1ef6aaaafa4f5abfca62fbf1b9cf45 90 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 493743.0 0 0.0 13 0.0 324.136 0 temp/specs_ms.mgf90 1 (R)-Glabridin nan nan 324.13615912 nan 0+ CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2 InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O4 LBQIJVLKGVZRIW-UHFFFAOYSA-N LBQIJVLKGVZRIW Phenylpropanoids and polyketides Isoflavonoids Pyranoisoflavonoids Isoflavonoids Isoflavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aa1ef6aaaafa4f5abfca62fbf1b9cf45
GNPS2-PRIVATE-743ede030ddf4a0fbdccab3bbecfd504 89 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 42512.3 0 0.0 23 0.0 567.235 1 temp/specs_ms.mgf89 1 (S)-Abscisic acid nan nan 567.23547624 nan 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-743ede030ddf4a0fbdccab3bbecfd504
GNPS2-PRIVATE-061c042ef84a40cc8f2a3be601d9d0d2 235 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 97314.0 0 0.0 12 0.0 563.168 1 temp/specs_ms.mgf235 1 Imperatorin nan nan 563.1676358560001 nan 1+ CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H14O4 OLOOJGVNMBJLLR-UHFFFAOYSA-N OLOOJGVNMBJLLR Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-061c042ef84a40cc8f2a3be601d9d0d2
GNPS2-PRIVATE-14861989cee44644a7059606036ec0e9 224 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 41234.9 0 0.0 12 0.0 539.298 0 temp/specs_ms.mgf224 1 Ganoderic acid A nan nan 539.297921748 nan 0+ CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H44O7 DYOKDAQBNHPJFD-UHFFFAOYSA-N DYOKDAQBNHPJFD Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-14861989cee44644a7059606036ec0e9
GNPS2-PRIVATE-e0ec85b2f9fc43ea8c451fb545ae6097 734 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8979390.0 0 0.0 15 0.0 414.337 1 temp/specs_ms.mgf734 1 Solasodine nan nan 414.336655616 nan 1+ CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H43NO2 KWVISVAMQJWJSZ-UHFFFAOYSA-N KWVISVAMQJWJSZ Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e0ec85b2f9fc43ea8c451fb545ae6097
GNPS2-PRIVATE-0aa1d2e974ab4d539fe9748ca0dc2b84 222 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 91332.0 0 0.0 31 0.0 517.316 1 temp/specs_ms.mgf222 1 Ganoderic acid A nan nan 517.315979748 nan 1+ CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H44O7 DYOKDAQBNHPJFD-UHFFFAOYSA-N DYOKDAQBNHPJFD Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0aa1d2e974ab4d539fe9748ca0dc2b84
GNPS2-PRIVATE-13dd1b5f7ee84c1bb0f624fa9f51a448 122 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1143860.0 0 0.0 17 0.0 499.123 1 temp/specs_ms.mgf122 1 4,5-Di-O-caffeoylquinic acid nan nan 499.1229362079999 nan 1+ O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C25H24O12 UFCLZKMFXSILNL-RVXRWRFUSA-N UFCLZKMFXSILNL Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-13dd1b5f7ee84c1bb0f624fa9f51a448
GNPS2-PRIVATE-a0439897f3ab4207870dbd616c87c3cc 214 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 35310.7 0 0.0 15 0.0 333.085 0 temp/specs_ms.mgf214 1 gamma-Glutamylphenylalanine nan nan 333.084729676 nan 0+ N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H18N2O5 XHHOHZPNYFQJKL-QWRGUYRKSA-N XHHOHZPNYFQJKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a0439897f3ab4207870dbd616c87c3cc
GNPS2-PRIVATE-a7a9070863274293a91ece08f0dc13ff 716 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 63032.9 0 0.0 19 0.0 459.126 1 temp/specs_ms.mgf716 1 Phloridzin nan nan 459.1261649679999 nan 1+ OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a7a9070863274293a91ece08f0dc13ff
GNPS2-PRIVATE-b65021c42ff44646aa9100987fbde5e9 216 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 165598.0 0 0.0 7 0.0 301.071 1 temp/specs_ms.mgf216 1 Diosmetin nan nan 301.070664104 nan 1+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O6 MBNGWHIJMBWFHU-UHFFFAOYSA-N MBNGWHIJMBWFHU Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b65021c42ff44646aa9100987fbde5e9
GNPS2-PRIVATE-48e39e0cc4ed47d7af8d2baece5f77a9 134 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2594310.0 0 0.0 14 0.0 327.147 0 temp/specs_ms.mgf134 1 Boldine nan nan 327.147058152 nan 0+ COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34 InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H21NO4 LZJRNLRASBVRRX-UHFFFAOYSA-N LZJRNLRASBVRRX N/A N/A N/A Tyrosine alkaloids Aporphine alkaloids|Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-48e39e0cc4ed47d7af8d2baece5f77a9
GNPS2-PRIVATE-c9e54a803073410ca79f632804172e91 133 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 153937.0 0 0.0 15 0.0 272.164 2 temp/specs_ms.mgf133 1 Atropine nan nan 272.163953596 nan 2+ CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H23NO3 RKUNBYITZUJHSG-SPUOUPEWSA-N RKUNBYITZUJHSG N/A N/A N/A Ornithine alkaloids Tropane alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c9e54a803073410ca79f632804172e91
GNPS2-PRIVATE-2cff8bd9f55048d7ba76a7bffb705f44 132 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5898540.0 0 0.0 11 0.0 290.175 1 temp/specs_ms.mgf132 1 Atropine nan nan 290.175069596 nan 1+ CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H23NO3 RKUNBYITZUJHSG-SPUOUPEWSA-N RKUNBYITZUJHSG N/A N/A N/A Ornithine alkaloids Tropane alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2cff8bd9f55048d7ba76a7bffb705f44
GNPS2-PRIVATE-17cd8fc2ad314333a1aba07f75a3220f 131 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 367662.0 0 0.0 11 0.0 271.06 1 temp/specs_ms.mgf131 1 Apigenin nan nan 271.06009942 nan 1+ OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O5 KZNIFHPLKGYRTM-UHFFFAOYSA-N KZNIFHPLKGYRTM Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-17cd8fc2ad314333a1aba07f75a3220f
GNPS2-PRIVATE-4c4b32f5f77e44dd924430c1f9aaf07e 130 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 43916.4 0 0.0 13 0.0 433.092 0 temp/specs_ms.mgf130 1 Bergapten nan nan 433.091793472 nan 0+ COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H8O4 BGEBZHIAGXMEMV-UHFFFAOYSA-N BGEBZHIAGXMEMV Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4c4b32f5f77e44dd924430c1f9aaf07e
GNPS2-PRIVATE-aae3957690904bc4acd7b8de8a7bbb6c 728 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 167948.0 0 0.0 6 0.0 559.136 1 temp/specs_ms.mgf728 1 Formononetin nan nan 559.1363357280001 nan 1+ COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N HKQYGTCOTHHOMP Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aae3957690904bc4acd7b8de8a7bbb6c
GNPS2-PRIVATE-6f5fd114e75b4698bcc46b38ab094918 729 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 11618.0 0 0.0 9 0.0 291.063 1 temp/specs_ms.mgf729 1 Formononetin nan nan 291.062776864 nan 1+ COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N HKQYGTCOTHHOMP Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6f5fd114e75b4698bcc46b38ab094918
GNPS2-PRIVATE-0b1d2b8dab4c4004b2fddacbb41cf829 127 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 50175.6 0 0.0 9 0.0 227.177 1 temp/specs_ms.mgf127 1 beta-Elemene nan nan 227.177018768 nan 1+ CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H24 OPFTUNCRGUEPRZ-QLFBSQMISA-N OPFTUNCRGUEPRZ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Elemane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0b1d2b8dab4c4004b2fddacbb41cf829
GNPS2-PRIVATE-970c42cbe5834dacb7ff590f235a85ea 126 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38398.8 0 0.0 9 0.0 163.038 1 temp/specs_ms.mgf126 1 Aspirin nan nan 163.038418736 nan 1+ CC(=O)OC1=CC=CC=C1C(O)=O InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H8O4 BSYNRYMUTXBXSQ-UHFFFAOYSA-N BSYNRYMUTXBXSQ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-970c42cbe5834dacb7ff590f235a85ea
GNPS2-PRIVATE-91e186aee76c4923bd7f8f7ef1009abd 730 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 19333.0 0 0.0 11 0.0 307.037 1 temp/specs_ms.mgf730 1 Formononetin nan nan 307.036716864 nan 1+ COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N HKQYGTCOTHHOMP Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-91e186aee76c4923bd7f8f7ef1009abd
GNPS2-PRIVATE-c1d01d2900464fe09b41f81eac0e214a 715 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 194677.0 0 0.0 23 0.0 437.144 1 temp/specs_ms.mgf715 1 Phloridzin nan nan 437.1442229679999 nan 1+ OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c1d01d2900464fe09b41f81eac0e214a
GNPS2-PRIVATE-66fa5c1fcb83486a943e4110f57abd27 123 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 84310.6 0 0.0 18 0.0 539.116 1 temp/specs_ms.mgf123 1 4,5-Di-O-caffeoylquinic acid nan nan 539.115994208 nan 1+ O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C25H24O12 UFCLZKMFXSILNL-RVXRWRFUSA-N UFCLZKMFXSILNL Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-66fa5c1fcb83486a943e4110f57abd27
GNPS2-PRIVATE-4a3589c5752b4f1499eeaf9499e1885b 121 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 420675.0 0 0.0 19 0.0 517.134 1 temp/specs_ms.mgf121 1 4,5-Di-O-caffeoylquinic acid nan nan 517.134052208 nan 1+ O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C25H24O12 UFCLZKMFXSILNL-RVXRWRFUSA-N UFCLZKMFXSILNL Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4a3589c5752b4f1499eeaf9499e1885b
GNPS2-PRIVATE-d6a9bb66a4324a6987c0e87a307b73e7 218 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15013.1 0 0.0 9 0.0 323.053 0 temp/specs_ms.mgf218 1 Diosmetin nan nan 323.052606104 nan 0+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O6 MBNGWHIJMBWFHU-UHFFFAOYSA-N MBNGWHIJMBWFHU Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d6a9bb66a4324a6987c0e87a307b73e7
GNPS2-PRIVATE-a4646909104f4fb984221d7be10f177d 221 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 90418.0 0 0.0 18 0.0 379.3 1 temp/specs_ms.mgf221 1 Diosgenin nan nan 379.299531204 nan 1+ CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H42O3 WQLVFSAGQJTQCK-UHFFFAOYSA-N WQLVFSAGQJTQCK Lipids and lipid-like molecules Prenol lipids Triterpenoids Steroids Spirostane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a4646909104f4fb984221d7be10f177d
GNPS2-PRIVATE-490eb24cde55434b9fed8d62d1576a9e 220 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1435110.0 0 0.0 21 0.0 397.31 1 temp/specs_ms.mgf220 1 Diosgenin nan nan 397.30955520399993 nan 1+ CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H42O3 WQLVFSAGQJTQCK-UHFFFAOYSA-N WQLVFSAGQJTQCK Lipids and lipid-like molecules Prenol lipids Triterpenoids Steroids Spirostane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-490eb24cde55434b9fed8d62d1576a9e
GNPS2-PRIVATE-75c388d3374e4c50a8d0985e832e0406 731 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1190830.0 0 0.0 13 0.0 291.086 1 temp/specs_ms.mgf731 1 (+)-Catechin nan nan 291.086314168 nan 1+ O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-75c388d3374e4c50a8d0985e832e0406
GNPS2-PRIVATE-5de94f6eeced48608ae58ce92421546f 219 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1934180.0 0 0.0 19 0.0 415.321 1 temp/specs_ms.mgf219 1 Diosgenin nan nan 415.320671204 nan 1+ CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H42O3 WQLVFSAGQJTQCK-UHFFFAOYSA-N WQLVFSAGQJTQCK Lipids and lipid-like molecules Prenol lipids Triterpenoids Steroids Spirostane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5de94f6eeced48608ae58ce92421546f
GNPS2-PRIVATE-c63d50885fd44b79bbea0bfbb33691f1 117 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 309002.0 0 0.0 24 0.0 487.341 1 temp/specs_ms.mgf117 1 6beta-Hydroxyasiatic acid nan nan 487.3412492559999 nan 1+ [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O6 PRAUVHZJPXOEIF-VGKQSNDQSA-N PRAUVHZJPXOEIF Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c63d50885fd44b79bbea0bfbb33691f1
GNPS2-PRIVATE-4985d4172fdf450a9a8d584c01893a29 118 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38794.6 0 0.0 11 0.0 527.334 1 temp/specs_ms.mgf118 1 6beta-Hydroxyasiatic acid nan nan 527.3343072559999 nan 1+ [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O6 PRAUVHZJPXOEIF-VGKQSNDQSA-N PRAUVHZJPXOEIF Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4985d4172fdf450a9a8d584c01893a29
GNPS2-PRIVATE-3d1f25545aac4c198084135f09dd5937 119 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 156681.0 0 0.0 21 0.0 469.331 1 temp/specs_ms.mgf119 1 6beta-Hydroxyasiatic acid nan nan 469.3312252559999 nan 1+ [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H48O6 PRAUVHZJPXOEIF-VGKQSNDQSA-N PRAUVHZJPXOEIF Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3d1f25545aac4c198084135f09dd5937
GNPS2-PRIVATE-7bbbec1cc17242f6a1866392b4a8a942 186 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 122078.0 0 0.0 18 0.0 637.419 1 temp/specs_ms.mgf186 1 Dihydrocapsaicin nan nan 637.4187055760001 nan 1+ COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H29NO3 XJQPQKLURWNAAH-UHFFFAOYSA-N XJQPQKLURWNAAH Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7bbbec1cc17242f6a1866392b4a8a942
GNPS2-PRIVATE-0e7a6cc2db4642b4bd949eb3eb82d4eb 120 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 228080.0 0 0.0 24 0.0 516.127 0 temp/specs_ms.mgf120 1 4,5-Di-O-caffeoylquinic acid nan nan 516.1267762079999 nan 0+ O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C25H24O12 UFCLZKMFXSILNL-RVXRWRFUSA-N UFCLZKMFXSILNL Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0e7a6cc2db4642b4bd949eb3eb82d4eb
GNPS2-PRIVATE-d2c9e9ec1c6443a3a1239b277af54b55 168 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.999351 2638240.0 0 0.0 16 0.0 373.165 1 temp/specs_ms.mgf168 1 Arctigenin nan nan 373.164564488 nan 1+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d2c9e9ec1c6443a3a1239b277af54b55
GNPS2-PRIVATE-85d66f2fcb954b7e997f32cfc555113c 268 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.999211 732710.0 0 0.0 14 0.0 303.086 1 temp/specs_ms.mgf268 1 Hesperetin nan nan 303.086314168 nan 1+ COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-85d66f2fcb954b7e997f32cfc555113c
GNPS2-PRIVATE-2ee80508d4aa4ec18714d2299eb84f10 444 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.999157 13768600.0 0 0.0 8 0.0 156.102 0 temp/specs_ms.mgf444 1 Arecoline nan nan 156.101904656 nan 0+ COC(=O)C1=CCCN(C)C1 InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H13NO2 HJJPJSXJAXAIPN-UHFFFAOYSA-N HJJPJSXJAXAIPN N/A N/A N/A Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2ee80508d4aa4ec18714d2299eb84f10
GNPS2-PRIVATE-98bd2e9bb1cb478ab2240ff8ca02a833 311 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.999089 7133220.0 0 0.0 12 0.0 285.137 0 temp/specs_ms.mgf311 1 Piperine nan nan 285.136493468 nan 0+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW N/A N/A N/A Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-98bd2e9bb1cb478ab2240ff8ca02a833
GNPS2-PRIVATE-8b49a247ab464b89be591d09933efbd0 697 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.998687 153151.0 0 0.0 13 0.0 225.076 1 temp/specs_ms.mgf697 1 Sinapic acid nan nan 225.075749484 nan 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8b49a247ab464b89be591d09933efbd0
GNPS2-PRIVATE-8f96165ce3444f11bb5e6824fbea937c 682 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.998474 600029.0 0 0.0 8 0.0 194.081 1 temp/specs_ms.mgf682 1 Phenylacetylglycine nan nan 194.081169212 nan 1+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8f96165ce3444f11bb5e6824fbea937c
GNPS2-PRIVATE-e3c7282acec74e78b520b704b59e8abf 536 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.998005 6433760.0 0 0.0 10 0.0 198.003 1 temp/specs_ms.mgf536 1 Selenomethionine nan nan 198.002775892 nan 1+ C[Se]CCC(N)C(O)=O InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H11NO2Se RJFAYQIBOAGBLC-UHFFFAOYSA-N RJFAYQIBOAGBLC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e3c7282acec74e78b520b704b59e8abf
GNPS2-PRIVATE-113633a47af440e099e75149acdc03be 642 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997797 2192690.0 0 0.0 10 0.0 191.118 1 temp/specs_ms.mgf642 1 5-Methoxytryptamine nan nan 191.117889068 nan 1+ COC1=CC2=C(NC=C2CCN)C=C1 InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H14N2O JTEJPPKMYBDEMY-UHFFFAOYSA-N JTEJPPKMYBDEMY Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-113633a47af440e099e75149acdc03be
GNPS2-PRIVATE-afb83695edce4c8c86ce320f8c98a312 617 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997794 4830350.0 0 0.0 5 0.0 122.027 0 temp/specs_ms.mgf617 1 D-Cysteine nan nan 122.027025464 nan 0+ N[C@H](CS)C(O)=O InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C3H7NO2S XUJNEKJLAYXESH-UWTATZPHSA-N XUJNEKJLAYXESH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-afb83695edce4c8c86ce320f8c98a312
GNPS2-PRIVATE-1e4c58572ced46089449cb0090215550 234 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99773 9125910.0 0 0.0 13 0.0 271.096 1 temp/specs_ms.mgf234 1 Imperatorin nan nan 271.096484928 nan 1+ CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H14O4 OLOOJGVNMBJLLR-UHFFFAOYSA-N OLOOJGVNMBJLLR Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1e4c58572ced46089449cb0090215550
GNPS2-PRIVATE-a318e5e211f6418aa0ac23ff949d60eb 679 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997642 1179580.0 0 0.0 24 0.0 981.503 1 temp/specs_ms.mgf679 1 Asiaticoside nan nan 981.5029482760004 nan 1+ CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C48H78O19 WYQVAPGDARQUBT-UHFFFAOYSA-N WYQVAPGDARQUBT Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a318e5e211f6418aa0ac23ff949d60eb
GNPS2-PRIVATE-1523f53bb0314c15b7fda61581ee9545 240 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997598 338672.0 0 0.0 14 0.0 277.179 1 temp/specs_ms.mgf240 1 Gingerol nan nan 277.179269312 nan 1+ CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N NLDDIKRKFXEWBK Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1523f53bb0314c15b7fda61581ee9545
GNPS2-PRIVATE-4b1a13d29f6b40118930c7da60b06876 473 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997524 746011.0 0 0.0 12 0.0 230.096 1 temp/specs_ms.mgf473 1 Ergothioneine nan nan 230.09577372 nan 1+ C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A SSISHJJTAXXQAX-ZETCQYMHSA-N SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4b1a13d29f6b40118930c7da60b06876
GNPS2-PRIVATE-0a6addbc2a8b4e638e4621bd311b8539 417 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997521 1404940.0 0 0.0 7 0.0 138.091 1 temp/specs_ms.mgf417 1 2-Hydroxyphenethylamine nan nan 138.091339972 nan 1+ NCC(O)C1=CC=CC=C1 InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H11NO ULSIYEODSMZIPX-UHFFFAOYSA-N ULSIYEODSMZIPX Organic nitrogen compounds Organonitrogen compounds Amines Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0a6addbc2a8b4e638e4621bd311b8539
GNPS2-PRIVATE-18d8cdc5778e46edacf163304e2d6889 498 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997465 241124.0 0 0.0 26 0.0 457.112 1 temp/specs_ms.mgf498 1 Flavin mononucleotide nan nan 457.111890882 nan 1+ CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H21N4O9P FVTCRASFADXXNN-SCRDCRAPSA-N FVTCRASFADXXNN N/A N/A N/A Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-18d8cdc5778e46edacf163304e2d6889
GNPS2-PRIVATE-ea51a1ad135b4ce285c4e9d4b51c95f5 319 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997215 9094890.0 0 0.0 22 0.0 417.118 1 temp/specs_ms.mgf319 1 Puerarin nan nan 417.1180082199999 nan 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O9 HKEAFJYKMMKDOR-VPRICQMDSA-N HKEAFJYKMMKDOR Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ea51a1ad135b4ce285c4e9d4b51c95f5
GNPS2-PRIVATE-143ba05c5d9d4903a641944cd37a01bc 258 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997185 889455.0 0 0.0 9 0.0 257.081 1 temp/specs_ms.mgf258 1 Isoliquiritigenin nan nan 257.080834864 nan 1+ OC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O)C=C2)C=C1 InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H12O4 DXDRHHKMWQZJHT-FPYGCLRLSA-N DXDRHHKMWQZJHT Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-143ba05c5d9d4903a641944cd37a01bc
GNPS2-PRIVATE-d4c89effb90d40efa8389bc418ed45c5 581 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997107 3052490.0 0 0.0 11 0.0 160.133 0 temp/specs_ms.mgf581 1 DL-2-Aminooctanoic acid nan nan 160.133204784 nan 0+ CCCCCCC(N)C(O)=O InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H17NO2 AKVBCGQVQXPRLD-UHFFFAOYSA-N AKVBCGQVQXPRLD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates|Small peptides Amino fatty acids|Aminoacids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d4c89effb90d40efa8389bc418ed45c5
GNPS2-PRIVATE-defa58afaa4642bcb6c42f9006947d8c 113 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99692 4796020.0 0 0.0 13 0.0 204.102 1 temp/specs_ms.mgf113 1 3-Indolebutyric acid nan nan 204.101904656 nan 1+ OC(=O)CCCC1=CNC2=C1C=CC=C2 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-defa58afaa4642bcb6c42f9006947d8c
GNPS2-PRIVATE-51878595d94b4b6badbda22e0136a11e 637 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996869 1103670.0 0 0.0 8 0.0 183.065 1 temp/specs_ms.mgf637 1 2,6-Dimethoxybenzoic acid nan nan 183.0651848 nan 1+ COC1=CC=CC(OC)=C1C(O)=O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-51878595d94b4b6badbda22e0136a11e
GNPS2-PRIVATE-874caf5ec3934b72a2641c7312ed03a7 567 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996776 435726.0 0 0.0 7 0.0 159.026 0 temp/specs_ms.mgf567 1 Threonic acid nan nan 159.026391356 nan 0+ C(C(C(C(=O)O)O)O)O InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C4H8O5 JPIJQSOTBSSVTP-UHFFFAOYSA-N JPIJQSOTBSSVTP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Fatty Acids and Conjugates|Saccharides Hydroxy fatty acids|Monosaccharides Carbohydrates|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-874caf5ec3934b72a2641c7312ed03a7
GNPS2-PRIVATE-3ef17e25e3dd49309a2d09ccfb9104d4 408 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996615 3081200.0 0 0.0 6 0.0 232.121 0 temp/specs_ms.mgf408 1 Melatonin nan nan 232.121177752 nan 0+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3ef17e25e3dd49309a2d09ccfb9104d4
GNPS2-PRIVATE-4725a1c1c6c447dab3003dd9e2c1220d 239 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99656 388935.0 0 0.0 15 0.0 294.183 0 temp/specs_ms.mgf239 1 Gingerol nan nan 294.183109312 nan 0+ CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N NLDDIKRKFXEWBK Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4725a1c1c6c447dab3003dd9e2c1220d
GNPS2-PRIVATE-a9309aa03b3440f198a17395f69c5d9e 425 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996495 4374890.0 0 0.0 11 0.0 214.107 1 temp/specs_ms.mgf425 1 Suberylglycine nan nan 214.106832644 nan 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a9309aa03b3440f198a17395f69c5d9e
GNPS2-PRIVATE-7a1725f8d940447697a2beb26631533d 192 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99649 261561.0 0 0.0 20 0.0 368.126 0 temp/specs_ms.mgf192 1 Curcumin nan nan 368.12598836 nan 0+ COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7a1725f8d940447697a2beb26631533d
GNPS2-PRIVATE-d3e1b5ed764f466fa9d7162ff8e2fbe8 662 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996369 443826.0 0 0.0 13 0.0 269.044 1 temp/specs_ms.mgf662 1 Coumesterol nan nan 269.04444935600003 nan 1+ OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H8O5 ZZIALNLLNHEQPJ-UHFFFAOYSA-N ZZIALNLLNHEQPJ Phenylpropanoids and polyketides Isoflavonoids Coumestans Isoflavonoids Coumestan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d3e1b5ed764f466fa9d7162ff8e2fbe8
GNPS2-PRIVATE-3003a11fe86e488a9e36d91f01385989 466 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996159 509818.0 0 0.0 8 0.0 173.021 0 temp/specs_ms.mgf466 1 beta-Glycerophosphoric acid nan nan 173.020950638 nan 0+ OCC(CO)OP(O)(O)=O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C3H9O6P DHCLVCXQIBBOPH-UHFFFAOYSA-N DHCLVCXQIBBOPH Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3003a11fe86e488a9e36d91f01385989
GNPS2-PRIVATE-08623e6a1bc0422692d6d7d99cc84d81 594 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996113 476301.0 0 0.0 9 0.0 160.037 0 temp/specs_ms.mgf594 1 Trigonelline nan nan 160.036896464 nan 0+ C[N+]1=CC=CC(=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A WWNNZCOKKKDOPX-UHFFFAOYSA-N WWNNZCOKKKDOPX N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-08623e6a1bc0422692d6d7d99cc84d81
GNPS2-PRIVATE-8e48ee6eea754a2dbb8ee93d331d3062 59 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996002 404491.0 0 0.0 14 0.0 289.07 0 temp/specs_ms.mgf59 1 (-)-Epigallocatechin nan nan 289.070112788 nan 0+ O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O7 XMOCLSLCDHWDHP-IUODEOHRSA-N XMOCLSLCDHWDHP Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8e48ee6eea754a2dbb8ee93d331d3062
GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2 19 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99575 90097.2 0 4.70172 8 0.000869751 184.985 1 temp/specs_ms.mgf19 1 Di-2-propenyl disulfide, 9CI nan nan 184.98555032 nan 1+ C=CCSSCC=C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H10S2 PFRGXCVKLLPLIP-UHFFFAOYSA-N PFRGXCVKLLPLIP N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2
GNPS2-PRIVATE-f97d8638f244470587dcd9ac38153e3a 591 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.995201 32602.2 0 0.0 19 0.0 445.074 1 temp/specs_ms.mgf591 1 Mangiferin nan nan 445.0741293959999 nan 1+ OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H18O11 AEDDIBAIWPIIBD-UHFFFAOYSA-N AEDDIBAIWPIIBD Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthones Plant xanthones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f97d8638f244470587dcd9ac38153e3a
GNPS2-PRIVATE-1ff79a2060174c179bf9cfa4e26be444 598 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.995149 587680.0 0 0.0 6 0.0 115.038 0 temp/specs_ms.mgf598 1 Methylsuccinic acid nan nan 115.038418736 nan 0+ CC(CC(O)=O)C(O)=O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H8O4 WXUAQHNMJWJLTG-UHFFFAOYSA-N WXUAQHNMJWJLTG Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1ff79a2060174c179bf9cfa4e26be444
GNPS2-PRIVATE-5206777dffb34492a52a6a9f4be996d9 688 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99506 35718.5 0 0.0 8 0.0 198.053 0 temp/specs_ms.mgf688 1 Syringic acid nan nan 198.05282342 nan 0+ COC1=CC(=CC(OC)=C1O)C(O)=O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O5 JMSVCTWVEWCHDZ-UHFFFAOYSA-N JMSVCTWVEWCHDZ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5206777dffb34492a52a6a9f4be996d9
GNPS2-PRIVATE-b2b929e656b5479cbc5ffb0705e4aca5 415 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994669 681933.0 0 0.0 5 0.0 103.038 1 temp/specs_ms.mgf415 1 2,4-Dihydroxybutanoic acid nan nan 103.038418736 nan 1+ OCCC(O)C(O)=O InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C4H8O4 UFYGCFHQAXXBCF-UHFFFAOYSA-N UFYGCFHQAXXBCF Organic acids and derivatives Hydroxy acids and derivatives Short-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b2b929e656b5479cbc5ffb0705e4aca5
GNPS2-PRIVATE-535ac09078584d0e8a7bfa32a682d3ba 469 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994655 6590060.0 0 0.0 9 0.0 177.098 0 temp/specs_ms.mgf469 1 Canavanine nan nan 177.098216244 nan 0+ N[C@@H](CCONC(N)=N)C(O)=O InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H12N4O3 FSBIGDSBMBYOPN-VKHMYHEASA-N FSBIGDSBMBYOPN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-535ac09078584d0e8a7bfa32a682d3ba
GNPS2-PRIVATE-c3e06e00de3f48faafdd6811cf79c588 269 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994591 150019.0 0 0.0 18 0.0 371.149 1 temp/specs_ms.mgf269 1 Isoxanthohumol B nan nan 371.148914424 nan 1+ COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O6 JMHUVLCRYBTWKZ-RMKNXTFCSA-N JMHUVLCRYBTWKZ Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c3e06e00de3f48faafdd6811cf79c588
GNPS2-PRIVATE-620edbb33ef8425790a84f06f90a0359 553 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994512 4215640.0 0 0.0 7 0.0 175.108 1 temp/specs_ms.mgf553 1 L-Theanine nan nan 175.107718308 nan 1+ CCNC(=O)CC[C@H](N)C(O)=O InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H14N2O3 DATAGRPVKZEWHA-YFKPBYRVSA-N DATAGRPVKZEWHA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-620edbb33ef8425790a84f06f90a0359
GNPS2-PRIVATE-54345af98dbb4aecbc754669e36a3c3a 242 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994497 183608.0 0 0.0 13 0.0 259.169 1 temp/specs_ms.mgf242 1 Gingerol nan nan 259.169245312 nan 1+ CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N NLDDIKRKFXEWBK Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-54345af98dbb4aecbc754669e36a3c3a
GNPS2-PRIVATE-ba9fb55d576d454b8ca5cd2fd80285fa 503 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994396 6111340.0 0 0.0 6 0.0 136.043 1 temp/specs_ms.mgf503 1 Methylcysteine nan nan 136.042675528 nan 1+ CSC[C@@H](N)C(O)=O InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C4H9NO2S IDIDJDIHTAOVLG-GSVOUGTGSA-N IDIDJDIHTAOVLG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ba9fb55d576d454b8ca5cd2fd80285fa
GNPS2-PRIVATE-c5efed3e8d974c9cbec91f42e025cf08 244 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99438 1082800.0 0 0.0 21 0.0 471.347 1 temp/specs_ms.mgf244 1 Glycyrrhetinic acid nan nan 471.3468859519999 nan 1+ CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N MPDGHEJMBKOTSU Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c5efed3e8d974c9cbec91f42e025cf08
GNPS2-PRIVATE-774f6a801f9f4a46b5d36b32100581ae 274 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994307 128761.0 0 0.0 25 0.0 471.201 1 temp/specs_ms.mgf274 1 Limonin nan nan 471.2013439199999 nan 1+ CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C26H30O8 KBDSLGBFQAGHBE-UHFFFAOYSA-N KBDSLGBFQAGHBE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-774f6a801f9f4a46b5d36b32100581ae
GNPS2-PRIVATE-6c7a22930136436ea36c69233052a5d7 631 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994233 2059220.0 0 0.0 12 0.0 259.104 0 temp/specs_ms.mgf631 1 AICA-riboside nan nan 259.103695548 nan 0+ NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H14N4O5 RTRQQBHATOEIAF-UUOKFMHZSA-N RTRQQBHATOEIAF N/A N/A N/A Nucleosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6c7a22930136436ea36c69233052a5d7
GNPS2-PRIVATE-915a9897cef64900baa2548029af7f7b 735 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994215 207761.0 0 0.0 15 0.0 396.326 1 temp/specs_ms.mgf735 1 Solasodine nan nan 396.325539616 nan 1+ CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C27H43NO2 KWVISVAMQJWJSZ-UHFFFAOYSA-N KWVISVAMQJWJSZ Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-915a9897cef64900baa2548029af7f7b
GNPS2-PRIVATE-9fab7cb8ad9c42d2af5599850257fb0b 704 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994083 179547.0 0 0.0 17 0.0 303.05 1 temp/specs_ms.mgf704 1 Morin nan nan 303.04992866 nan 1+ OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O7 YXOLAZRVSSWPPT-UHFFFAOYSA-N YXOLAZRVSSWPPT Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9fab7cb8ad9c42d2af5599850257fb0b
GNPS2-PRIVATE-1e2c7e47549249a8aa610fd7ee45b44b 305 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994014 9765670.0 0 0.0 10 0.0 282.279 1 temp/specs_ms.mgf305 1 Sphingosine nan nan 282.278589424 nan 1+ CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N WWUZIQQURGPMPG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1e2c7e47549249a8aa610fd7ee45b44b
GNPS2-PRIVATE-76aa450d364b4b538273ba355b4900d9 317 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.993978 23460800.0 0 0.0 17 0.0 325.191 1 temp/specs_ms.mgf317 1 Quinine nan nan 325.191054008 nan 1+ [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24N2O2 LOUPRKONTZGTKE-WZBLMQSHSA-N LOUPRKONTZGTKE N/A N/A N/A Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-76aa450d364b4b538273ba355b4900d9
GNPS2-PRIVATE-2f4c96e689cd4c1d85b245d57e0d044f 225 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99376 410375.0 0 0.0 27 0.0 481.295 1 temp/specs_ms.mgf225 1 Ganoderic acid A nan nan 481.294839748 nan 1+ CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H44O7 DYOKDAQBNHPJFD-UHFFFAOYSA-N DYOKDAQBNHPJFD Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2f4c96e689cd4c1d85b245d57e0d044f
GNPS2-PRIVATE-b282c9972c104e1e84d6836ae63976d0 710 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.993576 566131.0 0 0.0 11 0.0 395.11 1 temp/specs_ms.mgf710 1 Tangeretin nan nan 395.1101209799999 nan 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b282c9972c104e1e84d6836ae63976d0
GNPS2-PRIVATE-0fd8a5cfd33746d7b8b9a080c0e86a46 261 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.993408 355511.0 0 0.0 12 0.0 273.086 1 temp/specs_ms.mgf261 1 L-N-(1H-Indol-3-ylacetyl)aspartic acid nan nan 273.08643154799995 nan 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0fd8a5cfd33746d7b8b9a080c0e86a46
GNPS2-PRIVATE-f416d799a01e483c95b1b009d088e188 180 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.993134 660335.0 0 0.0 13 0.0 254.058 0 temp/specs_ms.mgf180 1 Daidzein nan nan 254.0579088 nan 0+ OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N ZQSIJRDFPHDXIC Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f416d799a01e483c95b1b009d088e188
GNPS2-PRIVATE-3a928d29d7e84fb39044bfb6285f84dd 683 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992654 100421.0 0 0.0 11 0.0 176.07 1 temp/specs_ms.mgf683 1 Phenylacetylglycine nan nan 176.070053212 nan 1+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3a928d29d7e84fb39044bfb6285f84dd
GNPS2-PRIVATE-d1add538510e48d99b79dc62cd84d69b 310 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992639 84264.1 0 0.0 12 0.0 229.086 1 temp/specs_ms.mgf310 1 Resveratrol nan nan 229.085920244 nan 1+ OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H12O3 LUKBXSAWLPMMSZ-OWOJBTEDSA-N LUKBXSAWLPMMSZ N/A N/A N/A Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d1add538510e48d99b79dc62cd84d69b
GNPS2-PRIVATE-b5dcc3d4a14e462db764dd28ef8a8122 555 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992409 60586.3 0 0.0 10 0.0 197.09 0 temp/specs_ms.mgf555 1 L-Theanine nan nan 197.089660308 nan 0+ CCNC(=O)CC[C@H](N)C(O)=O InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H14N2O3 DATAGRPVKZEWHA-YFKPBYRVSA-N DATAGRPVKZEWHA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b5dcc3d4a14e462db764dd28ef8a8122
GNPS2-PRIVATE-39aa70d769f540ba8f123e9b47bc962a 181 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992267 376200.0 0 0.0 13 0.0 255.065 1 temp/specs_ms.mgf181 1 Daidzein nan nan 255.0651848 nan 1+ OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N ZQSIJRDFPHDXIC Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-39aa70d769f540ba8f123e9b47bc962a
GNPS2-PRIVATE-047e4487016646f59c133b3e90b8569e 603 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992202 1364850.0 0 0.0 9 0.0 211.083 1 temp/specs_ms.mgf603 1 1,3,7-Trimethyluric acid nan nan 211.08256618 nan 1+ CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H10N4O3 BYXCFUMGEBZDDI-UHFFFAOYSA-N BYXCFUMGEBZDDI Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-047e4487016646f59c133b3e90b8569e
GNPS2-PRIVATE-b7ba9369b23d402eb16ebd537beeea63 145 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992018 204421.0 0 0.0 17 0.0 489.137 1 temp/specs_ms.mgf145 1 Agnuside nan nan 489.1367296519999 nan 1+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b7ba9369b23d402eb16ebd537beeea63
GNPS2-PRIVATE-f1c697e82f0649cca783134b54cba5d7 677 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991921 632606.0 0 0.0 31 0.0 539.097 1 temp/specs_ms.mgf677 1 Amentoflavone nan nan 539.097272776 nan 1+ OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H18O10 YUSWMAULDXZHPY-UHFFFAOYSA-N YUSWMAULDXZHPY Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f1c697e82f0649cca783134b54cba5d7
GNPS2-PRIVATE-dc93972df39940d381ae87d43e735eed 623 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991595 118174.0 0 0.0 13 0.0 217.032 1 temp/specs_ms.mgf623 1 Pectic acid nan nan 217.03187066 nan 1+ O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H10O7 AEMOLEFTQBMNLQ-BKBMJHBISA-N AEMOLEFTQBMNLQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dc93972df39940d381ae87d43e735eed
GNPS2-PRIVATE-3419982468784eca9346e1b3c3d780b2 703 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991424 182983.0 0 0.0 16 0.0 302.043 0 temp/specs_ms.mgf703 1 Morin nan nan 302.04265266 nan 0+ OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O7 YXOLAZRVSSWPPT-UHFFFAOYSA-N YXOLAZRVSSWPPT Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3419982468784eca9346e1b3c3d780b2
GNPS2-PRIVATE-32f58ee648ca4c48b203c7fa7deaf110 707 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991382 4339740.0 0 0.0 18 0.0 373.128 1 temp/specs_ms.mgf707 1 Tangeretin nan nan 373.1281789799999 nan 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-32f58ee648ca4c48b203c7fa7deaf110
GNPS2-PRIVATE-4fa39c44b25b4afabc1849ff28c61611 552 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991279 93198.0 0 0.0 11 0.0 193.099 1 temp/specs_ms.mgf552 1 (S)-Citronellal nan nan 193.098923196 nan 1+ C[C@H](CCC=C(C)C)CC=O InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H18O NEHNMFOYXAPHSD-SNVBAGLBSA-N NEHNMFOYXAPHSD Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Acyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4fa39c44b25b4afabc1849ff28c61611
GNPS2-PRIVATE-87e4f32e08194a62b8d04ef1c0676162 435 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99127 1708380.0 0 0.0 4 0.0 139.039 1 temp/specs_ms.mgf435 1 3,4-Dihydroxybenzaldehyde nan nan 139.038970052 nan 1+ OC1=CC=C(C=O)C=C1O InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H6O3 IBGBGRVKPALMCQ-UHFFFAOYSA-N IBGBGRVKPALMCQ Organic oxygen compounds Organooxygen compounds Carbonyl compounds Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-87e4f32e08194a62b8d04ef1c0676162
GNPS2-PRIVATE-31d6f425d9fa4dd3bc33acf0307f613c 582 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991115 2527950.0 0 0.0 8 0.0 167.056 1 temp/specs_ms.mgf582 1 7-Methylxanthine nan nan 167.056351432 nan 1+ CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6N4O2 PFWLFWPASULGAN-UHFFFAOYSA-N PFWLFWPASULGAN Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-31d6f425d9fa4dd3bc33acf0307f613c
GNPS2-PRIVATE-61aa29f683b847379d1c710058aad8a5 294 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991087 528651.0 0 0.0 19 0.0 425.121 1 temp/specs_ms.mgf294 1 Nobiletin nan nan 425.120685664 nan 1+ COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N MRIAQLRQZPPODS Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61aa29f683b847379d1c710058aad8a5
GNPS2-PRIVATE-171912b102db4e15ba47022af5902d9f 727 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990826 1923240.0 0 0.0 12 0.0 269.081 1 temp/specs_ms.mgf727 1 Formononetin nan nan 269.080834864 nan 1+ COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N HKQYGTCOTHHOMP Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-171912b102db4e15ba47022af5902d9f
GNPS2-PRIVATE-dda9d0226d6c4b1b96cd3f5f9082bb2c 511 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990814 2746460.0 0 0.0 7 0.0 157.097 0 temp/specs_ms.mgf511 1 N2-Acetylornithine nan nan 157.096602308 nan 0+ CC(=O)N[C@@H](CCCN)C(O)=O InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N JRLGPAXAGHMNOL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dda9d0226d6c4b1b96cd3f5f9082bb2c
GNPS2-PRIVATE-9c9c7cd017a9417dba8669f6d51630e8 49 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990685 540494.0 0 0.0 13 0.0 270.053 0 temp/specs_ms.mgf49 1 Genistein nan nan 270.05282342 nan 0+ OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N TZBJGXHYKVUXJN Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9c9c7cd017a9417dba8669f6d51630e8
GNPS2-PRIVATE-f2d92c6074fe4159a3d04d36f1b11aa9 483 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99063 6632150.0 0 0.0747581 5 7.62939e-06 102.054 1 temp/specs_ms.mgf483 1 L-Allothreonine nan nan 102.054403148 nan 1+ C[C@H](O)[C@H](N)C(O)=O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C4H9NO3 AYFVYJQAPQTCCC-HRFVKAFMSA-N AYFVYJQAPQTCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f2d92c6074fe4159a3d04d36f1b11aa9
GNPS2-PRIVATE-a3179e7a3050466ebefa04907d1e4f77 602 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990567 754723.0 0 0.0 9 0.0 210.075 0 temp/specs_ms.mgf602 1 1,3,7-Trimethyluric acid nan nan 210.07529018 nan 0+ CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H10N4O3 BYXCFUMGEBZDDI-UHFFFAOYSA-N BYXCFUMGEBZDDI Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a3179e7a3050466ebefa04907d1e4f77
GNPS2-PRIVATE-12b83b9c493c445ebabc350779b6ba4a 556 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990535 1925850.0 0 0.0 8 0.0 177.102 1 temp/specs_ms.mgf556 1 (−)-Cotinine nan nan 177.10223900399998 nan 1+ CN1C(CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H12N2O UIKROCXWUNQSPJ-UHFFFAOYSA-N UIKROCXWUNQSPJ Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-12b83b9c493c445ebabc350779b6ba4a
GNPS2-PRIVATE-f993797d270649bfb41ddee82c72f2a0 230 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990457 90291.0 0 0.0 7 0.0 165.055 0 temp/specs_ms.mgf230 1 m-Coumaric acid nan nan 165.054620116 nan 0+ OC(=O)\C=C\C1=CC(O)=CC=C1 InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H8O3 KKSDGJDHHZEWEP-SNAWJCMRSA-N KKSDGJDHHZEWEP Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f993797d270649bfb41ddee82c72f2a0
GNPS2-PRIVATE-db65a2f404814cd698323e46c1ec5d85 278 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990428 1116220.0 0 0.0 5 0.0 149.107 1 temp/specs_ms.mgf278 1 Nornicotine nan nan 149.10732438399998 nan 1+ C1CNC(C1)C1=CC=CN=C1 InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H12N2 MYKUKUCHPMASKF-UHFFFAOYSA-N MYKUKUCHPMASKF Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-db65a2f404814cd698323e46c1ec5d85
GNPS2-PRIVATE-1c4b4201f4974d32a57c7e33e425341d 726 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990282 602292.0 0 0.0 14 0.0 268.074 0 temp/specs_ms.mgf726 1 Formononetin nan nan 268.073558864 nan 0+ COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N HKQYGTCOTHHOMP Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1c4b4201f4974d32a57c7e33e425341d
GNPS2-PRIVATE-5a1cb8aca9e74529aa6eae67011cde63 698 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99019 614899.0 0 0.0 8 0.0 207.065 1 temp/specs_ms.mgf698 1 Sinapic acid nan nan 207.064633484 nan 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5a1cb8aca9e74529aa6eae67011cde63
GNPS2-PRIVATE-962a358d452a46cdae137ba33fe626d1 484 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990187 1739480.0 0 0.0 7 0.0 143.034 0 temp/specs_ms.mgf484 1 Kojic acid nan nan 143.033884672 nan 0+ OCC1=CC(=O)C(O)=CO1 InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6O4 BEJNERDRQOWKJM-UHFFFAOYSA-N BEJNERDRQOWKJM Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-962a358d452a46cdae137ba33fe626d1
GNPS2-PRIVATE-fe3a8b801cb7442f91551c77de1500ed 611 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.989704 370396.0 0 0.0 14 0.0 413.105 1 temp/specs_ms.mgf611 1 Monotropein nan nan 413.1054295239999 nan 1+ OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H22O11 HPWWQPXTUDMRBI-UHFFFAOYSA-N HPWWQPXTUDMRBI Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fe3a8b801cb7442f91551c77de1500ed
GNPS2-PRIVATE-c6b5e5e88eb04d29b58d42150a40169e 358 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.989654 508595.0 0 0.0 9 0.0 162.032 0 temp/specs_ms.mgf358 1 Umbelliferone nan nan 162.031694052 nan 0+ OC1=CC2=C(C=C1)C=CC(=O)O2 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6b5e5e88eb04d29b58d42150a40169e
GNPS2-PRIVATE-c955947acdff449cba8e809e950725e4 114 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.989411 244276.0 0 0.0 11 0.0 186.091 1 temp/specs_ms.mgf114 1 3-Indolebutyric acid nan nan 186.090788656 nan 1+ OC(=O)CCCC1=CNC2=C1C=CC=C2 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c955947acdff449cba8e809e950725e4
GNPS2-PRIVATE-bbad97e60d42457ab3ee2e83b96278f5 419 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.989344 50217.2 0 0.0 8 0.0 187.058 0 temp/specs_ms.mgf419 1 1,5-Anhydrosorbitol nan nan 187.057691484 nan 0+ OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H12O5 MPCAJMNYNOGXPB-SLPGGIOYSA-N MPCAJMNYNOGXPB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bbad97e60d42457ab3ee2e83b96278f5
GNPS2-PRIVATE-7585c583a28345958bcf74759f629dee 528 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.989052 4302150.0 0 0.0 8 0.0 180.033 1 temp/specs_ms.mgf528 1 S-Carboxymethyl-L-cysteine nan nan 180.032504768 nan 1+ NC(CSCC(O)=O)C(O)=O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H9NO4S GBFLZEXEOZUWRN-UHFFFAOYSA-N GBFLZEXEOZUWRN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7585c583a28345958bcf74759f629dee
GNPS2-PRIVATE-edb76803d943499695f61c545fcb8231 341 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.988961 3426100.0 0 0.0 9 0.0 193.05 1 temp/specs_ms.mgf341 1 Scopoletin nan nan 193.049534736 nan 1+ COC1=C(O)C=C2OC(=O)C=CC2=C1 InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H8O4 RODXRVNMMDRFIK-UHFFFAOYSA-N RODXRVNMMDRFIK Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-edb76803d943499695f61c545fcb8231
GNPS2-PRIVATE-108bf74337244fdda264d4be4eb906c7 383 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.988802 299990.0 0 0.0 12 0.0 287.1 1 temp/specs_ms.mgf383 1 Phenylacetylglutamine nan nan 287.100224992 nan 1+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-108bf74337244fdda264d4be4eb906c7
GNPS2-PRIVATE-669b088532c94169885fd25fb8bbb08a 537 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.988683 3436750.0 0 0.0 8 0.0 209.128 1 temp/specs_ms.mgf537 1 Pilocarpine nan nan 209.128453752 nan 1+ CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H16N2O2 QCHFTSOMWOSFHM-WPRPVWTQSA-N QCHFTSOMWOSFHM N/A N/A N/A Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-669b088532c94169885fd25fb8bbb08a
GNPS2-PRIVATE-a344ef5b955848228e35333145b39a53 732 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.988183 101649.0 0 0.0 10 0.0 255.065 1 temp/specs_ms.mgf732 1 (+)-Catechin nan nan 255.065174168 nan 1+ O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a344ef5b955848228e35333145b39a53
GNPS2-PRIVATE-dbf3df609e6643959482545d1d10ada2 705 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.988032 6364400.0 0 0.0 13 0.0 332.092 1 temp/specs_ms.mgf705 1 Sanguinarine nan nan 332.09173434809 nan 1+ C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A INVGWHRKADIJHF-UHFFFAOYSA-N INVGWHRKADIJHF Alkaloids and derivatives Benzophenanthridine alkaloids Quaternary benzophenanthridine alkaloids N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dbf3df609e6643959482545d1d10ada2
GNPS2-PRIVATE-2c4c120cecaa49d0a8e9958c163e7c84 656 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.987079 312783.0 0 0.0 8 0.0 187.039 1 temp/specs_ms.mgf656 1 Angelicin nan nan 187.038970052 nan 1+ [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H6O3 XDROKJSWHURZGO-UHFFFAOYSA-N XDROKJSWHURZGO Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2c4c120cecaa49d0a8e9958c163e7c84
GNPS2-PRIVATE-485ae933b55643c68bbd94dddf5b2c4e 559 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.987023 899658.0 0 0.0 10 0.0 183.051 0 temp/specs_ms.mgf559 1 1-Methyluric acid nan nan 183.051266052 nan 0+ CN1C(=O)NC2=C(NC(=O)N2)C1=O InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6N4O3 QFDRTQONISXGJA-UHFFFAOYSA-N QFDRTQONISXGJA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-485ae933b55643c68bbd94dddf5b2c4e
GNPS2-PRIVATE-1e46cbbe8820465dace1861fd19aa4e7 532 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.98612 1314890.0 0 0.0 9 0.0 165.075 1 temp/specs_ms.mgf532 1 L-Iditol nan nan 165.075198168 nan 1+ OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H14O6 FBPFZTCFMRRESA-UNTFVMJOSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1e46cbbe8820465dace1861fd19aa4e7
GNPS2-PRIVATE-805ffbf77f19477798a33b92dc4830f6 333 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.986082 20358300.0 0 0.0 4 0.0 136.075 1 temp/specs_ms.mgf333 1 p-Octopamine nan nan 136.075138592 nan 1+ NC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H11NO2 QHGUCRYDKWKLMG-QMMMGPOBSA-N QHGUCRYDKWKLMG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-805ffbf77f19477798a33b92dc4830f6
GNPS2-PRIVATE-f4710244dccb4f479cde59332f0786b4 510 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.985819 8147240.0 0 0.0 10 0.0 175.108 0 temp/specs_ms.mgf510 1 N2-Acetylornithine nan nan 175.107718308 nan 0+ CC(=O)N[C@@H](CCCN)C(O)=O InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N JRLGPAXAGHMNOL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f4710244dccb4f479cde59332f0786b4
GNPS2-PRIVATE-dab8369a23c644eaa79eabf38c4d6844 418 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.985775 2108840.0 0 0.0 4 0.0 120.08 1 temp/specs_ms.mgf418 1 2-Hydroxyphenethylamine nan nan 120.080223972 nan 1+ NCC(O)C1=CC=CC=C1 InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H11NO ULSIYEODSMZIPX-UHFFFAOYSA-N ULSIYEODSMZIPX Organic nitrogen compounds Organonitrogen compounds Amines Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dab8369a23c644eaa79eabf38c4d6844
GNPS2-PRIVATE-6b3a3394a3404d4589db21c9d754883b 446 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.985723 622678.0 0 0.0 9 0.0 167.056 1 temp/specs_ms.mgf446 1 3-Methylxanthine nan nan 167.056351432 nan 1+ CN1C2=C(NC=N2)C(=O)NC1=O InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6N4O2 GMSNIKWWOQHZGF-UHFFFAOYSA-N GMSNIKWWOQHZGF Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b3a3394a3404d4589db21c9d754883b
GNPS2-PRIVATE-23d683a9e7a7474aafdd8081f19ba882 599 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.985632 273515.0 0 0.0 8 0.0 155.034 0 temp/specs_ms.mgf599 1 2,4-Dihydroxybenzoic Acid nan nan 155.033884672 nan 0+ OC(=O)C1=C(O)C=C(O)C=C1 InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H6O4 UIAFKZKHHVMJGS-UHFFFAOYSA-N UIAFKZKHHVMJGS Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-23d683a9e7a7474aafdd8081f19ba882
GNPS2-PRIVATE-e758932b49034397986924437bf8054e 359 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.985431 82933.7 0 0.0 8 0.0 163.039 1 temp/specs_ms.mgf359 1 Umbelliferone nan nan 163.038970052 nan 1+ OC1=CC2=C(C=C1)C=CC(=O)O2 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e758932b49034397986924437bf8054e
GNPS2-PRIVATE-666387c3a3a549a5a2a0d78745d54149 573 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.984997 196315.0 0 0.0 17 0.0 329.138 1 temp/specs_ms.mgf573 1 Gibberellin A3 nan nan 329.1377984239999 nan 1+ [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H22O6 IXORZMNAPKEEDV-SNTJWBGVSA-N IXORZMNAPKEEDV Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Gibberellins Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-666387c3a3a549a5a2a0d78745d54149
GNPS2-PRIVATE-7d81eedd7ee845d6a859f20190c589bb 153 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.984269 2515030.0 0 0.0 14 0.0 285.076 1 temp/specs_ms.mgf153 1 Biochanin A nan nan 285.075749484 nan 1+ COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O5 WUADCCWRTIWANL-UHFFFAOYSA-N WUADCCWRTIWANL Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7d81eedd7ee845d6a859f20190c589bb
GNPS2-PRIVATE-548d56921af04573b68e1fcaa43dc263 78 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.984163 112354.0 0 0.0 6 0.0 133.065 1 temp/specs_ms.mgf78 1 1,3,5-Trimethoxybenzene nan nan 133.064780244 nan 1+ COC1=CC(OC)=CC(OC)=C1 InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H12O3 LKUDPHPHKOZXCD-UHFFFAOYSA-N LKUDPHPHKOZXCD Benzenoids Phenol ethers Anisoles Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-548d56921af04573b68e1fcaa43dc263
GNPS2-PRIVATE-23d6a89d1a5643bebcd7eb80ccb77e53 481 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.983786 279146.0 0 0.0 5 0.0 110.037 0 temp/specs_ms.mgf481 1 Hydroquinone nan nan 110.036779432 nan 0+ OC1=CC=C(O)C=C1 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6O2 QIGBRXMKCJKVMJ-UHFFFAOYSA-N QIGBRXMKCJKVMJ Benzenoids Phenols Benzenediols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-23d6a89d1a5643bebcd7eb80ccb77e53
GNPS2-PRIVATE-f23baa5c77fe409db44301d86dc8d0c0 389 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.982644 247967.0 0 0.0 15 0.0 303.05 1 temp/specs_ms.mgf389 1 Quercetin nan nan 303.04992866 nan 1+ OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f23baa5c77fe409db44301d86dc8d0c0
GNPS2-PRIVATE-c7172cf0dcf3458ba00a7abac2a1e409 209 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.982625 124436.0 0 0.0 9 0.0 215.142 1 temp/specs_ms.mgf209 1 Costunolide nan nan 215.14248988 nan 1+ C\C1=C\CC\C(C)=C/C2OC(=O)C(=C)C2CC1 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9- N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H20O2 HRYLQFBHBWLLLL-GYIATTAWSA-N HRYLQFBHBWLLLL Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Germacrane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c7172cf0dcf3458ba00a7abac2a1e409
GNPS2-PRIVATE-f184cc07763b457b8ee6a3a1a5ebf5a1 284 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.982514 81474.0 0 0.0 12 0.0 270.053 0 temp/specs_ms.mgf284 1 Norizalpinin nan nan 270.05282342000004 nan 0+ OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1 InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O5 VCCRNZQBSJXYJD-UHFFFAOYSA-N VCCRNZQBSJXYJD Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f184cc07763b457b8ee6a3a1a5ebf5a1
GNPS2-PRIVATE-ecce461b6d944b65ad27b63aecf9e189 129 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.982474 149691.0 0 0.0 7 0.0 217.05 1 temp/specs_ms.mgf129 1 Bergapten nan nan 217.049534736 nan 1+ COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H8O4 BGEBZHIAGXMEMV-UHFFFAOYSA-N BGEBZHIAGXMEMV Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ecce461b6d944b65ad27b63aecf9e189
GNPS2-PRIVATE-16da4e0a62c94134acf336ef6980f44d 208 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.982247 511274.0 0 0.0 10 0.0 233.154 1 temp/specs_ms.mgf208 1 Costunolide nan nan 233.15360588 nan 1+ C\C1=C\CC\C(C)=C/C2OC(=O)C(=C)C2CC1 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9- N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H20O2 HRYLQFBHBWLLLL-GYIATTAWSA-N HRYLQFBHBWLLLL Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Germacrane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-16da4e0a62c94134acf336ef6980f44d
GNPS2-PRIVATE-2089b1c80ebe4e6ab2bdf2c268947903 256 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.980951 106219.0 0 0.0 17 0.0 345.112 1 temp/specs_ms.mgf256 1 Menadione nan nan 345.112134992 nan 1+ CC1=CC(=O)C2=CC=CC=C2C1=O InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H8O2 MJVAVZPDRWSRRC-UHFFFAOYSA-N MJVAVZPDRWSRRC Benzenoids Naphthalenes Naphthoquinones Naphthalenes Naphthoquinones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2089b1c80ebe4e6ab2bdf2c268947903
GNPS2-PRIVATE-6dd479ab19194eddb1b6c97a20dee02a 254 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.9806 40548.4 0 0.0 10 0.0 163.075 0 temp/specs_ms.mgf254 1 Methyl cinnamate nan nan 163.07535556 nan 0+ COC(=O)\C=C/C1=CC=CC=C1 InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7- N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H10O2 CCRCUPLGCSFEDV-FPLPWBNLSA-N CCRCUPLGCSFEDV Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6dd479ab19194eddb1b6c97a20dee02a
GNPS2-PRIVATE-5bfe698ce3c347d49df7e231f406f2fd 461 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.980397 1904760.0 0 0.0 6 0.0 160.097 1 temp/specs_ms.mgf461 1 Betonicine nan nan 160.096819276 nan 1+ C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A MUNWAHDYFVYIKH-RITPCOANSA-N MUNWAHDYFVYIKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5bfe698ce3c347d49df7e231f406f2fd
GNPS2-PRIVATE-fa994364c12a488ab26314cd35094d38 471 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.980075 148127.0 0 0.0 8 0.0 199.08 0 temp/specs_ms.mgf471 1 Canavanine nan nan 199.080158244 nan 0+ N[C@@H](CCONC(N)=N)C(O)=O InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H12N4O3 FSBIGDSBMBYOPN-VKHMYHEASA-N FSBIGDSBMBYOPN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fa994364c12a488ab26314cd35094d38
GNPS2-PRIVATE-5b51ebd5b92b41e4b23830f1691a77d0 86 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.979801 581264.0 0 0.0 11 0.0 229.122 1 temp/specs_ms.mgf86 1 (S)-Abscisic acid nan nan 229.12229512 nan 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5b51ebd5b92b41e4b23830f1691a77d0
GNPS2-PRIVATE-30314d708351465da8dae2adcc63a3e7 690 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.979496 77622.8 0 0.0 9 0.0 163.039 1 temp/specs_ms.mgf690 1 Syringic acid nan nan 163.03895942 nan 1+ COC1=CC(=CC(OC)=C1O)C(O)=O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O5 JMSVCTWVEWCHDZ-UHFFFAOYSA-N JMSVCTWVEWCHDZ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-30314d708351465da8dae2adcc63a3e7
GNPS2-PRIVATE-701a5e3024f3475caaef8922f8c98c15 547 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.979341 64993.8 0 0.0 11 0.0 309.094 1 temp/specs_ms.mgf547 1 Salicin nan nan 309.094470916 nan 1+ OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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 N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-701a5e3024f3475caaef8922f8c98c15
GNPS2-PRIVATE-34279731d1b04df5868bf687737c150a 148 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.978725 398864.0 0 0.0 5 0.0 135.08 0 temp/specs_ms.mgf148 1 Cinnamyl alcohol nan nan 135.08044094 nan 0+ OCC=CC1=CC=CC=C1 InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O OOCCDEMITAIZTP-UHFFFAOYSA-N OOCCDEMITAIZTP N/A N/A N/A Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-34279731d1b04df5868bf687737c150a
GNPS2-PRIVATE-53f63cfd47cc4216b9b7256c7b1248d7 109 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.978661 33847.8 0 0.0 8 0.0 186.002 1 temp/specs_ms.mgf109 1 3-Methylsulfinylpropyl isothiocyanate nan nan 186.001773908 nan 1+ CS(=O)CCCN=C=S InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H9NOS2 LELAOEBVZLPXAZ-UHFFFAOYSA-N LELAOEBVZLPXAZ N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-53f63cfd47cc4216b9b7256c7b1248d7
GNPS2-PRIVATE-94998b8529884f2ab8a0338715a0fa13 507 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.977957 36561.0 0 0.0 10 0.0 185.042 0 temp/specs_ms.mgf507 1 Levoglucosan nan nan 185.04204142 nan 0+ [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H10O5 TWNIBLMWSKIRAT-VFUOTHLCSA-N TWNIBLMWSKIRAT N/A N/A N/A Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-94998b8529884f2ab8a0338715a0fa13
GNPS2-PRIVATE-87705a85a36245c79715c8cd0fc01cfc 112 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.977049 1397580.0 0 0.0 9 0.0 203.095 0 temp/specs_ms.mgf112 1 3-Indolebutyric acid nan nan 203.094628656 nan 0+ OC(=O)CCCC1=CNC2=C1C=CC=C2 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-87705a85a36245c79715c8cd0fc01cfc
GNPS2-PRIVATE-9c5d34c36de5437b80d3902abaf10ac9 204 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.9766 655187.0 0 0.0 9 0.0 222.068 0 temp/specs_ms.mgf204 1 Flavone nan nan 222.06807956 nan 0+ O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O2 VHBFFQKBGNRLFZ-UHFFFAOYSA-N VHBFFQKBGNRLFZ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9c5d34c36de5437b80d3902abaf10ac9
GNPS2-PRIVATE-dfe1cc8ef4ba437680f9e64c7ebd55f7 343 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.976194 556569.0 0 0.0 8 0.0 206.058 0 temp/specs_ms.mgf343 1 Scoparone nan nan 206.0579088 nan 0+ COC1=C(OC)C=C2C=CC(=O)OC2=C1 InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H10O4 GUAFOGOEJLSQBT-UHFFFAOYSA-N GUAFOGOEJLSQBT N/A N/A N/A Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dfe1cc8ef4ba437680f9e64c7ebd55f7
GNPS2-PRIVATE-9e76bfa8880446c3a812dd54dd52da1c 526 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.975272 70204.8 0 0.0 8 0.0 167.07 1 temp/specs_ms.mgf526 1 Tropate nan nan 167.07027018 nan 1+ OCC(C(O)=O)C1=CC=CC=C1 InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O3 JACRWUWPXAESPB-UHFFFAOYSA-N JACRWUWPXAESPB Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9e76bfa8880446c3a812dd54dd52da1c
GNPS2-PRIVATE-c0b14edf57a547b3beb7343e613b08b7 671 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.974369 17941400.0 0 0.0 10 0.0 336.123 1 temp/specs_ms.mgf671 1 Berberine nan nan 336.12303447609 nan 1+ COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A YBHILYKTIRIUTE-UHFFFAOYSA-N YBHILYKTIRIUTE N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c0b14edf57a547b3beb7343e613b08b7
GNPS2-PRIVATE-b71d315a94ca417e8a7dadfe544606af 550 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.973753 92888.4 0 0.0 5 0.0 121.064 1 temp/specs_ms.mgf550 1 Tyrosol nan nan 121.06423956 nan 1+ OCCC1=CC=C(O)C=C1 InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H10O2 YCCILVSKPBXVIP-UHFFFAOYSA-N YCCILVSKPBXVIP Benzenoids Phenols Tyrosols and derivatives Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b71d315a94ca417e8a7dadfe544606af
GNPS2-PRIVATE-3f5cce293cb0445e854abf04db535236 287 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.973167 110322.0 0 0.0 15 0.0 287.055 1 temp/specs_ms.mgf287 1 Kaempferol nan nan 287.05501404 nan 1+ OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O6 IYRMWMYZSQPJKC-UHFFFAOYSA-N IYRMWMYZSQPJKC Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3f5cce293cb0445e854abf04db535236
GNPS2-PRIVATE-59edab051a634cc29b63e30156c48199 308 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.97302 213737.0 0 0.0 7 0.0 149.023 1 temp/specs_ms.mgf308 1 Phthalic acid nan nan 149.022768672 nan 1+ OC(=O)C1=CC=CC=C1C(O)=O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H6O4 XNGIFLGASWRNHJ-UHFFFAOYSA-N XNGIFLGASWRNHJ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-59edab051a634cc29b63e30156c48199
GNPS2-PRIVATE-d561727b6b8b4740a5ce916ce4ab2188 551 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.972885 30632.7 0 0.0 7 0.0 149.06 1 temp/specs_ms.mgf551 1 1-Phenyl-1,2-propanedione nan nan 149.059705496 nan 1+ CC(=O)C(=O)C1=CC=CC=C1 InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H8O2 BVQVLAIMHVDZEL-UHFFFAOYSA-N BVQVLAIMHVDZEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d561727b6b8b4740a5ce916ce4ab2188
GNPS2-PRIVATE-6e9438664ab943dc863f3cd581b8bc45 231 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.971976 103140.0 0 0.0 5 0.0 147.044 1 temp/specs_ms.mgf231 1 m-Coumaric acid nan nan 147.043504116 nan 1+ OC(=O)\C=C\C1=CC(O)=CC=C1 InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H8O3 KKSDGJDHHZEWEP-SNAWJCMRSA-N KKSDGJDHHZEWEP Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6e9438664ab943dc863f3cd581b8bc45
GNPS2-PRIVATE-97bb967f22db4b208a2dc3b8e21c1e50 152 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.971205 1090170.0 0 0.0 14 0.0 284.068 0 temp/specs_ms.mgf152 1 Biochanin A nan nan 284.068473484 nan 0+ COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O5 WUADCCWRTIWANL-UHFFFAOYSA-N WUADCCWRTIWANL Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-97bb967f22db4b208a2dc3b8e21c1e50
GNPS2-PRIVATE-c96178807f6b43a6b40afe9cfbd33597 43 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.970535 212309.0 0 0.0 8 0.0 205.06 0 temp/specs_ms.mgf43 1 Lipoamide nan nan 205.0595061 nan 0+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c96178807f6b43a6b40afe9cfbd33597
GNPS2-PRIVATE-b1f6581efa5341769c40e6c692d2f1fd 281 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.970493 26408.9 0 0.0 10 0.0 179.107 1 temp/specs_ms.mgf281 1 Methyleugenol nan nan 179.106655688 nan 1+ COC1=C(OC)C=C(CC=C)C=C1 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H14O2 ZYEMGPIYFIJGTP-UHFFFAOYSA-N ZYEMGPIYFIJGTP Benzenoids Benzene and substituted derivatives Methoxybenzenes Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b1f6581efa5341769c40e6c692d2f1fd
GNPS2-PRIVATE-83b927ab755f4cbba7020c35d33c2c6e 696 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.970094 91336.9 0 0.0 10 0.0 224.068 0 temp/specs_ms.mgf696 1 Sinapic acid nan nan 224.068473484 nan 0+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-83b927ab755f4cbba7020c35d33c2c6e
GNPS2-PRIVATE-80bfa0ef844448faa14a79b5d212c10f 445 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.969053 774506.0 0 0.0 7 0.0 159.04 0 temp/specs_ms.mgf445 1 4,5-Dihydroorotic acid nan nan 159.040032672 nan 0+ OC(=O)C1CC(=O)NC(=O)N1 InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H6N2O4 UFIVEPVSAGBUSI-UHFFFAOYSA-N UFIVEPVSAGBUSI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-80bfa0ef844448faa14a79b5d212c10f
GNPS2-PRIVATE-67e56220f356474296e6004a2c82ebd3 233 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.968926 15003900.0 0 0.0 10 0.0 215.118 1 temp/specs_ms.mgf233 1 Harmaline nan nan 215.117889068 nan 1+ COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C13H14N2O RERZNCLIYCABFS-UHFFFAOYSA-N RERZNCLIYCABFS N/A N/A N/A Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-67e56220f356474296e6004a2c82ebd3
GNPS2-PRIVATE-3c2714bc1612488eba5b8eb2de701763 215 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.968919 240120.0 0 0.0 12 0.0 300.063 0 temp/specs_ms.mgf215 1 Diosmetin nan nan 300.063388104 nan 0+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O6 MBNGWHIJMBWFHU-UHFFFAOYSA-N MBNGWHIJMBWFHU Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3c2714bc1612488eba5b8eb2de701763
GNPS2-PRIVATE-c6ad86635b8642ec81ccf8149e938d1a 640 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.96872 8494.24 0 0.0 11 0.0 205.047 0 temp/specs_ms.mgf640 1 2,6-Dimethoxybenzoic acid nan nan 205.0471268 nan 0+ COC1=CC=CC(OC)=C1C(O)=O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6ad86635b8642ec81ccf8149e938d1a
GNPS2-PRIVATE-83826189a2d44fc6a2d4b275c43c4fc2 443 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.968558 23356.8 0 0.0 7 0.0 152.047 1 temp/specs_ms.mgf443 1 4-hydroxy-3-methylbenzoic acid nan nan 152.047344116 nan 1+ CC1=CC(=CC=C1O)C(O)=O InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H8O3 LTFHNKUKQYVHDX-UHFFFAOYSA-N LTFHNKUKQYVHDX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-83826189a2d44fc6a2d4b275c43c4fc2
GNPS2-PRIVATE-609a61d6283e4cfe9e98f4240e69f0d8 660 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.967539 52001.3 0 0.0 8 0.0 173.096 0 temp/specs_ms.mgf660 1 (S)-3-Butyl-1(3H)-isobenzofuranone nan nan 173.095539688 nan 0+ CCCCC1OC(=O)C2=C1C=CC=C2 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H14O2 HJXMNVQARNZTEE-UHFFFAOYSA-N HJXMNVQARNZTEE Organoheterocyclic compounds Benzofurans Benzofuranones Cyclic polyketides Phthalide derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-609a61d6283e4cfe9e98f4240e69f0d8
GNPS2-PRIVATE-22b53f62e6484d21abef55cc8b92e689 661 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.967264 134132.0 0 0.0 12 0.0 268.037 0 temp/specs_ms.mgf661 1 Coumesterol nan nan 268.03717335600004 nan 0+ OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H8O5 ZZIALNLLNHEQPJ-UHFFFAOYSA-N ZZIALNLLNHEQPJ Phenylpropanoids and polyketides Isoflavonoids Coumestans Isoflavonoids Coumestan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-22b53f62e6484d21abef55cc8b92e689
GNPS2-PRIVATE-feae9f1bda8e4568ba96dd84a866a423 416 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.9668 47166.0 0 0.0 8 0.0 143.031 0 temp/specs_ms.mgf416 1 2,4-Dihydroxybutanoic acid nan nan 143.031476736 nan 0+ OCCC(O)C(O)=O InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C4H8O4 UFYGCFHQAXXBCF-UHFFFAOYSA-N UFYGCFHQAXXBCF Organic acids and derivatives Hydroxy acids and derivatives Short-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-feae9f1bda8e4568ba96dd84a866a423
GNPS2-PRIVATE-389febd71bda4047baf0b1f9179d30dc 217 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.966476 13578.5 0 0.0 21 0.0 623.116 1 temp/specs_ms.mgf217 1 Diosmetin nan nan 623.1159942080001 nan 1+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O6 MBNGWHIJMBWFHU-UHFFFAOYSA-N MBNGWHIJMBWFHU Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-389febd71bda4047baf0b1f9179d30dc
GNPS2-PRIVATE-ad2f639d6c9a438b9e84829008ec187b 433 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.966223 23604.9 0 0.0 6 0.0 124.039 1 temp/specs_ms.mgf433 1 2-Picolinic acid nan nan 124.0393044 nan 1+ OC(=O)C1=CC=CC=N1 InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H5NO2 SIOXPEMLGUPBBT-UHFFFAOYSA-N SIOXPEMLGUPBBT Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ad2f639d6c9a438b9e84829008ec187b
GNPS2-PRIVATE-e1c5501b5b734c25979d4fab3c843d1a 568 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.964347 23108.5 0 0.0 9 0.0 152.047 1 temp/specs_ms.mgf568 1 2',4'-Dihydroxyacetophenone nan nan 152.047344116 nan 1+ OCC(=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H8O3 KLAKIAVEMQMVBT-UHFFFAOYSA-N KLAKIAVEMQMVBT Organic oxygen compounds Organooxygen compounds Carbonyl compounds Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e1c5501b5b734c25979d4fab3c843d1a
GNPS2-PRIVATE-f699b04b65b544d4aacf24cddf2aaa7e 210 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.964119 63722.0 0 0.0 13 0.0 271.06 1 temp/specs_ms.mgf210 1 Emodin nan nan 271.06009942 nan 1+ CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O5 RHMXXJGYXNZAPX-UHFFFAOYSA-N RHMXXJGYXNZAPX Benzenoids Anthracenes Anthraquinones Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f699b04b65b544d4aacf24cddf2aaa7e
GNPS2-PRIVATE-ca618bd331384b7e862af582deebc502 172 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.963368 283525.0 0 0.0 15 0.0 337.143 0 temp/specs_ms.mgf172 1 Arctigenin nan nan 337.14342448799994 nan 0+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ca618bd331384b7e862af582deebc502
GNPS2-PRIVATE-ac500022bd14420f86cb5175a2ad2b15 227 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.96323 56599.0 0 0.0 9 0.0 147.068 1 temp/specs_ms.mgf227 1 Indole-3-carbinol nan nan 147.068413908 nan 1+ OCC1=CNC2=CC=CC=C12 InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H9NO IVYPNXXAYMYVSP-UHFFFAOYSA-N IVYPNXXAYMYVSP Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac500022bd14420f86cb5175a2ad2b15
GNPS2-PRIVATE-a31a1a8c001547c9adae3e07029b57ff 388 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.961701 61852.6 0 0.0 14 0.0 302.043 0 temp/specs_ms.mgf388 1 Quercetin nan nan 302.04265266 nan 0+ OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a31a1a8c001547c9adae3e07029b57ff
GNPS2-PRIVATE-8bcde2c4cc38472da0f881324e14c72c 332 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.961397 104321.0 0 0.0 7 0.0 154.086 0 temp/specs_ms.mgf332 1 p-Octopamine nan nan 154.086254592 nan 0+ NC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H11NO2 QHGUCRYDKWKLMG-QMMMGPOBSA-N QHGUCRYDKWKLMG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8bcde2c4cc38472da0f881324e14c72c
GNPS2-PRIVATE-2dd1c08faff14fe19556df147291f03a 177 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.960815 41486.9 0 0.0 8 0.0 153.127 1 temp/specs_ms.mgf177 1 delta-Decalactone nan nan 153.126839816 nan 1+ CCCCCC1CCCC(=O)O1 InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H18O2 GHBSPIPJMLAMEP-UHFFFAOYSA-N GHBSPIPJMLAMEP Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2dd1c08faff14fe19556df147291f03a
GNPS2-PRIVATE-52768d4e217b4299a0977f1a16111a50 106 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.960006 24111.2 0 0.0 8 0.0 156.069 0 temp/specs_ms.mgf106 1 3-Indoleacetonitrile nan nan 156.068748256 nan 0+ N#CCC1=CNC2=C1C=CC=C2 InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A H3N DMCPFOBLJMLSNX-UHFFFAOYSA-N DMCPFOBLJMLSNX Organoheterocyclic compounds Indoles and derivatives Indoles Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-52768d4e217b4299a0977f1a16111a50
GNPS2-PRIVATE-4403847a82644bf6b69c60e1b1c40fa3 116 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.959881 67579.8 0 0.0 10 0.0 255.065 1 temp/specs_ms.mgf116 1 5,7-Dihydroxyflavone nan nan 255.0651848 nan 1+ OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O4 RTIXKCRFFJGDFG-UHFFFAOYSA-N RTIXKCRFFJGDFG Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4403847a82644bf6b69c60e1b1c40fa3
GNPS2-PRIVATE-20aff6f7f8b7452db74e0af92f38d95e 463 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.957834 71293.2 0 0.0 7 0.0 182.079 1 temp/specs_ms.mgf463 1 Betonicine nan nan 182.078761276 nan 1+ C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A MUNWAHDYFVYIKH-RITPCOANSA-N MUNWAHDYFVYIKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-20aff6f7f8b7452db74e0af92f38d95e
GNPS2-PRIVATE-74348408caeb41bfac4f678f0edaad1a 99 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.957568 96374.7 0 0.0 22 0.0 501.19 1 temp/specs_ms.mgf99 1 (-)-Gossypol nan nan 501.1902279199999 nan 1+ CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C30H30O8 QBKSWRVVCFFDOT-UHFFFAOYSA-N QBKSWRVVCFFDOT Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Cadinane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-74348408caeb41bfac4f678f0edaad1a
GNPS2-PRIVATE-cda070e230af4ce98c009347bf7b61a1 592 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.956511 1272400.0 0 0.0 5 0.0 138.055 1 temp/specs_ms.mgf592 1 Trigonelline nan nan 138.054954464 nan 1+ C[N+]1=CC=CC(=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A WWNNZCOKKKDOPX-UHFFFAOYSA-N WWNNZCOKKKDOPX N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cda070e230af4ce98c009347bf7b61a1
GNPS2-PRIVATE-1d03ff1d9ddc436bbaef058295b52266 279 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.956175 37041.8 0 0.0 9 0.0 152.047 1 temp/specs_ms.mgf279 1 Methylparaben nan nan 152.047344116 nan 1+ COC(=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H8O3 LXCFILQKKLGQFO-UHFFFAOYSA-N LXCFILQKKLGQFO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1d03ff1d9ddc436bbaef058295b52266
GNPS2-PRIVATE-bb1cb457451e44f3b31de9bff291f661 441 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.955697 234993.0 0 0.0 4 0.0 104.071 1 temp/specs_ms.mgf441 1 3-Aminoisobutanoic acid nan nan 104.070604528 nan 1+ CC(CN)C(O)=O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C4H9NO2 QCHPKSFMDHPSNR-UHFFFAOYSA-N QCHPKSFMDHPSNR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bb1cb457451e44f3b31de9bff291f661
GNPS2-PRIVATE-14d39a1529bd4b5aa5094dac1bd551c2 76 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.955525 15008.4 0 0.0 8 0.0 169.086 0 temp/specs_ms.mgf76 1 1,3,5-Trimethoxybenzene nan nan 169.085920244 nan 0+ COC1=CC(OC)=CC(OC)=C1 InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H12O3 LKUDPHPHKOZXCD-UHFFFAOYSA-N LKUDPHPHKOZXCD Benzenoids Phenol ethers Anisoles Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-14d39a1529bd4b5aa5094dac1bd551c2
GNPS2-PRIVATE-8bafee8a85354294a2b6f001e5ca88a4 369 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.953684 398145.0 0 0.0 20 0.0 425.144 0 temp/specs_ms.mgf369 1 Ginkgolide B nan nan 425.14422296799984 nan 0+ CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C20H24O10 SQOJOAFXDQDRGF-UHFFFAOYSA-N SQOJOAFXDQDRGF Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8bafee8a85354294a2b6f001e5ca88a4
GNPS2-PRIVATE-84347fd5a9a14887830d60f51ac30466 480 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.953576 16171.3 0 0.0 8 0.0 163.039 1 temp/specs_ms.mgf480 1 3-Hydroxycoumarin nan nan 163.038970052 nan 1+ OC1=CC2=CC=CC=C2OC1=O InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H6O3 MJKVTPMWOKAVMS-UHFFFAOYSA-N MJKVTPMWOKAVMS Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-84347fd5a9a14887830d60f51ac30466
GNPS2-PRIVATE-c359420e0d7543e18d6298edfb990507 460 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.953302 42429.7 0 0.0 7 0.0 171.026 1 temp/specs_ms.mgf460 1 Citramalic acid nan nan 171.026391356 nan 1+ CC(O)(CC(O)=O)C(O)=O InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H8O5 XFTRTWQBIOMVPK-UHFFFAOYSA-N XFTRTWQBIOMVPK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c359420e0d7543e18d6298edfb990507
GNPS2-PRIVATE-bacd737cf44e43e79453621bb07cd5c3 391 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.952708 19185.1 0 0.0 11 0.0 271.06 1 temp/specs_ms.mgf391 1 (+)-Gallocatechin nan nan 271.060088788 nan 1+ O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H14O7 XMOCLSLCDHWDHP-SWLSCSKDSA-N XMOCLSLCDHWDHP Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bacd737cf44e43e79453621bb07cd5c3
GNPS2-PRIVATE-c359420e0d7543e18d6298edfb990507 29 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.952668 44497.1 0 0.0 7 0.0 171.026 1 temp/specs_ms.mgf29 1 Citramalic acid nan nan 171.026391356 nan 1+ CC(O)(CC(O)=O)C(O)=O InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C5H8O5 XFTRTWQBIOMVPK-UHFFFAOYSA-N XFTRTWQBIOMVPK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c359420e0d7543e18d6298edfb990507
GNPS2-PRIVATE-8fa0e3c14f94470895e90064e09ca976 486 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.950531 58132.3 0 0.0 8 0.0 154.027 0 temp/specs_ms.mgf486 1 Gentisic acid nan nan 154.026608672 nan 0+ OC(=O)C1=C(O)C=CC(O)=C1 InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H6O4 WXTMDXOMEHJXQO-UHFFFAOYSA-N WXTMDXOMEHJXQO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8fa0e3c14f94470895e90064e09ca976
GNPS2-PRIVATE-0e506802643f431ca57f3aed41c1e4ed 175 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.949665 30235.4 0 0.0 8 0.0 147.044 1 temp/specs_ms.mgf175 1 Coumarin nan nan 147.044055432 nan 1+ O=C1OC2=CC=CC=C2C=C1 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H6O2 ZYGHJZDHTFUPRJ-UHFFFAOYSA-N ZYGHJZDHTFUPRJ N/A N/A N/A Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0e506802643f431ca57f3aed41c1e4ed
GNPS2-PRIVATE-0637f8e4d45b4b51a6c630554f0a6ba7 280 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.949281 28516.8 0 0.0 6 0.0 153.055 0 temp/specs_ms.mgf280 1 Methylparaben nan nan 153.054620116 nan 0+ COC(=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H8O3 LXCFILQKKLGQFO-UHFFFAOYSA-N LXCFILQKKLGQFO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0637f8e4d45b4b51a6c630554f0a6ba7
GNPS2-PRIVATE-af8ac2759e4e4182b6ec8b50ebc6fff5 337 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.94895 23475.8 0 0.0 12 0.0 200.017 0 temp/specs_ms.mgf337 1 Sulforaphane nan nan 200.017423972 nan 0+ CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N SUVMJBTUFCVSAD N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-af8ac2759e4e4182b6ec8b50ebc6fff5
GNPS2-PRIVATE-2160e403aa7f4d7aa53663bd9023b8ad 228 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.948072 32602.3 0 0.0 6 0.0 130.065 0 temp/specs_ms.mgf228 1 Indole-3-carbinol nan nan 130.064573908 nan 0+ OCC1=CNC2=CC=CC=C12 InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H9NO IVYPNXXAYMYVSP-UHFFFAOYSA-N IVYPNXXAYMYVSP Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2160e403aa7f4d7aa53663bd9023b8ad
GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4 502 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.944384 78056.1 0 0.0 7 0.0 127.039 0 temp/specs_ms.mgf502 1 Maltol nan nan 127.038970052 nan 0+ CC1=C(O)C(=O)C=CO1 InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6O3 XPCTZQVDEJYUGT-UHFFFAOYSA-N XPCTZQVDEJYUGT Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4
GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4 508 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.944384 78056.1 0 0.0600555 7 7.62939e-06 127.039 0 temp/specs_ms.mgf508 1 Maltol nan nan 127.038970052 nan 0+ CC1=C(O)C(=O)C=CO1 InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6O3 XPCTZQVDEJYUGT-UHFFFAOYSA-N XPCTZQVDEJYUGT Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4
GNPS2-PRIVATE-3c3b8c23cdd04369a3a0f99daff384a8 344 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.939263 925248.0 0 0.0 10 0.0 207.065 1 temp/specs_ms.mgf344 1 Scoparone nan nan 207.0651848 nan 1+ COC1=C(OC)C=C2C=CC(=O)OC2=C1 InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H10O4 GUAFOGOEJLSQBT-UHFFFAOYSA-N GUAFOGOEJLSQBT N/A N/A N/A Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3c3b8c23cdd04369a3a0f99daff384a8
GNPS2-PRIVATE-499cc85fdfba46aea3daa4d502b7afee 386 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.937981 141208.0 0 0.0 11 0.0 300.063 0 temp/specs_ms.mgf386 1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one nan nan 300.063388104 nan 0+ COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O6 IHFBPDAQLQOCBX-UHFFFAOYSA-N IHFBPDAQLQOCBX Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-499cc85fdfba46aea3daa4d502b7afee
GNPS2-PRIVATE-7b697106e4e1499e89064438d511bc58 363 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.934868 92192.5 0 0.0 10 0.0 286.048 0 temp/specs_ms.mgf363 1 Luteolin nan nan 286.04773804 nan 0+ OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O6 IQPNAANSBPBGFQ-UHFFFAOYSA-N IQPNAANSBPBGFQ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7b697106e4e1499e89064438d511bc58
GNPS2-PRIVATE-a55d1c560e924ceb91f2f4a8e5457fdc 387 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.934657 53720.3 0 0.0 9 0.0 301.071 1 temp/specs_ms.mgf387 1 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one nan nan 301.070664104 nan 1+ COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C16H12O6 IHFBPDAQLQOCBX-UHFFFAOYSA-N IHFBPDAQLQOCBX Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a55d1c560e924ceb91f2f4a8e5457fdc
GNPS2-PRIVATE-ffc1d07e366f48359c5e9ed666380afc 569 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.931316 50756.7 0 0.0 6 0.0 153.055 0 temp/specs_ms.mgf569 1 2',4'-Dihydroxyacetophenone nan nan 153.054620116 nan 0+ OCC(=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H8O3 KLAKIAVEMQMVBT-UHFFFAOYSA-N KLAKIAVEMQMVBT Organic oxygen compounds Organooxygen compounds Carbonyl compounds Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ffc1d07e366f48359c5e9ed666380afc
GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4 12 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.928297 61874.5 0 0.0600555 6 7.62939e-06 127.039 0 temp/specs_ms.mgf12 1 Maltol nan nan 127.038970052 nan 0+ CC1=C(O)C(=O)C=CO1 InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6O3 XPCTZQVDEJYUGT-UHFFFAOYSA-N XPCTZQVDEJYUGT Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4
GNPS2-PRIVATE-e4772e211c004253a80496ac8b99a42b 618 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.928051 23265.1 0 0.0 5 0.0 124.076 1 temp/specs_ms.mgf618 1 p-Anisidine nan nan 124.075689908 nan 1+ COC1=CC=C(N)C=C1 InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C7H9NO BHAAPTBBJKJZER-UHFFFAOYSA-N BHAAPTBBJKJZER Benzenoids Phenol ethers Aminophenyl ethers Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e4772e211c004253a80496ac8b99a42b
GNPS2-PRIVATE-81f72c622c06469bafb4b78bdb10dc3e 438 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.927776 106842.0 0 0.0 12 0.0 238.084 0 temp/specs_ms.mgf438 1 3,4,5-Trimethoxycinnamic acid nan nan 238.084123548 nan 0+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-81f72c622c06469bafb4b78bdb10dc3e
GNPS2-PRIVATE-8a925c31d82a420db11c341638d69e73 334 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.921962 201775.0 0 0.0 8 0.0 192.042 0 temp/specs_ms.mgf334 1 p-Octopamine nan nan 192.042136592 nan 0+ NC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H11NO2 QHGUCRYDKWKLMG-QMMMGPOBSA-N QHGUCRYDKWKLMG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8a925c31d82a420db11c341638d69e73
GNPS2-PRIVATE-8a925c31d82a420db11c341638d69e73 340 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.921962 201775.0 0 0.635643 8 0.00012207 192.042 0 temp/specs_ms.mgf340 1 p-Octopamine nan nan 192.042136592 nan 0+ NC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H11NO2 QHGUCRYDKWKLMG-QMMMGPOBSA-N QHGUCRYDKWKLMG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8a925c31d82a420db11c341638d69e73
GNPS2-PRIVATE-b902ec4fa8a34653a16f5c3ef60d8557 638 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.919778 74844.2 0 0.0 5 0.0 165.054 1 temp/specs_ms.mgf638 1 2,6-Dimethoxybenzoic acid nan nan 165.0540688 nan 1+ COC1=CC=CC(OC)=C1C(O)=O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b902ec4fa8a34653a16f5c3ef60d8557
GNPS2-PRIVATE-73580e6a119b458f80f7e4d75f17929a 595 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.912412 965664.0 0 0.0 4 0.0 102.034 0 temp/specs_ms.mgf595 1 Trigonelline nan nan 102.033814464 nan 0+ C[N+]1=CC=CC(=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A WWNNZCOKKKDOPX-UHFFFAOYSA-N WWNNZCOKKKDOPX N/A N/A N/A N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-73580e6a119b458f80f7e4d75f17929a
GNPS2-PRIVATE-5d564f059fb34db6b95f4ed9c1a45ecd 72 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.908484 713348.0 0 0.0 4 0.0 144.102 0 temp/specs_ms.mgf72 1 Proline Beta nan nan 144.101904656 nan 0+ C[N+]1(C)CCC[C@H]1C([O-])=O InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A N/A CMUNUTVVOOHQPW-LURJTMIESA-N CMUNUTVVOOHQPW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues N/A N/A N/A mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5d564f059fb34db6b95f4ed9c1a45ecd
GNPS2-PRIVATE-7c901fbd73954453925160fb09c45934 115 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.907534 171171.0 0 0.0 9 0.0 254.058 0 temp/specs_ms.mgf115 1 5,7-Dihydroxyflavone nan nan 254.0579088 nan 0+ OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O4 RTIXKCRFFJGDFG-UHFFFAOYSA-N RTIXKCRFFJGDFG Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7c901fbd73954453925160fb09c45934
GNPS2-PRIVATE-9c5d9474367e4ecc9134d4a52ea435b3 620 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.90685 5582960.0 0 0.0 5 0.0 150.091 1 temp/specs_ms.mgf620 1 D-synephrine nan nan 150.090788656 nan 1+ CNC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H13NO2 YRCWQPVGYLYSOX-VIFPVBQESA-N YRCWQPVGYLYSOX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9c5d9474367e4ecc9134d4a52ea435b3
GNPS2-PRIVATE-f86be237a39b4c3bbd52c9da0e0ec375 205 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.89857 529200.0 0 0.0 7 0.0 223.075 1 temp/specs_ms.mgf205 1 Flavone nan nan 223.07535556 nan 1+ O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H10O2 VHBFFQKBGNRLFZ-UHFFFAOYSA-N VHBFFQKBGNRLFZ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f86be237a39b4c3bbd52c9da0e0ec375
GNPS2-PRIVATE-e49ffa974ed1449aa60d9e8be2aad57a 309 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.896408 41245.9 0 0.0 10 0.0 228.079 1 temp/specs_ms.mgf309 1 Resveratrol nan nan 228.078644244 nan 1+ OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C14H12O3 LUKBXSAWLPMMSZ-OWOJBTEDSA-N LUKBXSAWLPMMSZ N/A N/A N/A Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e49ffa974ed1449aa60d9e8be2aad57a
GNPS2-PRIVATE-fe4a847375874104a9ac01f04ea05101 124 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.896185 179418.0 0 0.0 4 0.0 121.065 1 temp/specs_ms.mgf124 1 Acetophenone nan nan 121.064790876 nan 1+ CC(=O)C1=CC=CC=C1 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H8O KWOLFJPFCHCOCG-UHFFFAOYSA-N KWOLFJPFCHCOCG Organic oxygen compounds Organooxygen compounds Carbonyl compounds Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fe4a847375874104a9ac01f04ea05101
GNPS2-PRIVATE-3937be6f63dc48b49c7ff53e425ade64 110 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.893947 14103.9 0 0.0 7 0.0 198.141 1 temp/specs_ms.mgf110 1 7-Isopropyl-1,4-dimethylazulene nan nan 198.140850576 nan 1+ CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1 InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C15H18 FWKQNCXZGNBPFD-UHFFFAOYSA-N FWKQNCXZGNBPFD Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Guaiane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3937be6f63dc48b49c7ff53e425ade64
GNPS2-PRIVATE-9d4db53f5ec344558b87e55106898962 303 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.891873 49298.9 0 0.0 6 0.0 127.039 1 temp/specs_ms.mgf303 1 Pyrogallol nan nan 127.038970052 nan 1+ [H]OC1=CC=CC(O[H])=C1O[H] InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6O3 WQGWDDDVZFFDIG-UHFFFAOYSA-N WQGWDDDVZFFDIG Benzenoids Phenols Benzenetriols and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9d4db53f5ec344558b87e55106898962
GNPS2-PRIVATE-dcafaec6d9bd468daa80048ca562afb2 440 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.888591 533308.0 0 0.0 4 0.0 221.08 1 temp/specs_ms.mgf440 1 3,4,5-Trimethoxycinnamic acid nan nan 221.080283548 nan 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dcafaec6d9bd468daa80048ca562afb2
GNPS2-PRIVATE-1e89b820a03143c398b805e2be19b4a0 442 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.887584 82479.4 0 0.0 4 0.0 126.053 1 temp/specs_ms.mgf442 1 3-Aminoisobutanoic acid nan nan 126.052546528 nan 1+ CC(CN)C(O)=O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C4H9NO2 QCHPKSFMDHPSNR-UHFFFAOYSA-N QCHPKSFMDHPSNR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1e89b820a03143c398b805e2be19b4a0
GNPS2-PRIVATE-5ce780d1bcee4c0298ac4baaa0a6144a 128 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.880959 121705.0 0 0.0 10 0.0 216.042 0 temp/specs_ms.mgf128 1 Bergapten nan nan 216.042258736 nan 0+ COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C12H8O4 BGEBZHIAGXMEMV-UHFFFAOYSA-N BGEBZHIAGXMEMV Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5ce780d1bcee4c0298ac4baaa0a6144a
GNPS2-PRIVATE-9e76bfa8880446c3a812dd54dd52da1c 35 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.867022 57283.7 0 0.0 4 0.0 167.07 1 temp/specs_ms.mgf35 1 Tropate nan nan 167.07027018 nan 1+ OCC(C(O)=O)C1=CC=CC=C1 InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C9H10O3 JACRWUWPXAESPB-UHFFFAOYSA-N JACRWUWPXAESPB Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9e76bfa8880446c3a812dd54dd52da1c
GNPS2-PRIVATE-ab9d967deb3649dd97551ee5c8e3c8ba 641 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.851267 32435.6 0 0.0 9 0.0 190.111 0 temp/specs_ms.mgf641 1 5-Methoxytryptamine nan nan 190.110613068 nan 0+ COC1=CC2=C(NC=C2CCN)C=C1 InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C11H14N2O JTEJPPKMYBDEMY-UHFFFAOYSA-N JTEJPPKMYBDEMY Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ab9d967deb3649dd97551ee5c8e3c8ba
GNPS2-PRIVATE-13f688822a9d40b094f97d4eb99b6383 392 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.84283 3525250.0 0 0.0 15 0.0 374.1 0 temp/specs_ms.mgf392 1 Casticin nan nan 374.100167536 nan 0+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-13f688822a9d40b094f97d4eb99b6383
GNPS2-PRIVATE-5d917ffb5017458982c31944776f2ffc 229 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.835177 43998.2 0 0.0 4 0.0 137.059 1 temp/specs_ms.mgf229 1 Hydroxytyrosol nan nan 137.05915418 nan 1+ OCCC1=CC=C(O)C(O)=C1 InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C8H10O3 JUUBCHWRXWPFFH-UHFFFAOYSA-N JUUBCHWRXWPFFH Benzenoids Phenols Tyrosols and derivatives Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5d917ffb5017458982c31944776f2ffc
GNPS2-PRIVATE-766b6422be4c45f9b7984e50e2e6df15 393 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.83153 1394730.0 0 0.0 9 0.0 375.107 1 temp/specs_ms.mgf393 1 Casticin nan nan 375.107443536 nan 1+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-766b6422be4c45f9b7984e50e2e6df15
GNPS2-PRIVATE-acfc772791f54211bd21a580aa7f7e4e 6 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.793148 30952.5 0 8.12436 5 0.00161743 199.083 0 temp/specs_ms.mgf6 1 (−)-Cotinine nan nan 199.084181004 nan 0+ CN1C(CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C10H12N2O UIKROCXWUNQSPJ-UHFFFAOYSA-N UIKROCXWUNQSPJ Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-acfc772791f54211bd21a580aa7f7e4e
GNPS2-PRIVATE-e53cf963394648ddbaf20ca1079094a6 10 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.746581 49098.9 0 0.0 4 0.0 180.99 0 temp/specs_ms.mgf10 1 Kojic acid nan nan 180.989766672 nan 0+ OCC1=CC(=O)C(O)=CO1 InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H6O4 BEJNERDRQOWKJM-UHFFFAOYSA-N BEJNERDRQOWKJM Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e53cf963394648ddbaf20ca1079094a6
GNPS2-PRIVATE-1c575261d04845089c2f0b6264b19ec5 28 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.733384 48654.3 0 0.0 5 0.0 255.157 1 temp/specs_ms.mgf28 1 n-Butyl acetate nan nan 255.156677248 nan 1+ CCCCOC(C)=O InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 N/A N/A N/A N/A N/A N/A 0 N/A N/A N/A N/A C6H12O2 DKPFZGUDAPQIHT-UHFFFAOYSA-N DKPFZGUDAPQIHT Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1c575261d04845089c2f0b6264b19ec5
nf_output/temp_pairs/ 0000755 0000000 0000000 00000000000 14701257431 013746 5 ustar root root nf_output/temp_pairs/0.params_aligns.tsv 0000644 0000000 0000000 00000361764 14701257431 017503 0 ustar root root CLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3
2 107 78.139 0.000 0.4957 0.3388 1
2 791 -10.855 0.000 0.7550 0.4498 1
2 798 -24.871 0.000 0.8043 0.5511 1
2 826 -80.933 0.000 0.8737 0.5962 1
2 827 -80.933 0.000 0.9150 0.6680 1
5 528 18.043 0.000 0.5133 0.3767 1
6 451 0.061 0.000 0.7351 0.5943 1
6 557 -0.002 0.000 0.7931 0.6534 1
8 454 -163.049 0.000 0.5993 0.3043 1
8 509 -29.996 0.000 0.2793 0.2619 1
8 645 -45.970 0.000 0.8280 0.4592 1
8 649 -124.017 0.000 0.2950 0.1676 1
8 654 -169.986 0.000 0.7835 0.4099 1
9 63 -96.024 0.000 0.2733 0.2089 1
9 82 33.982 0.000 0.2898 0.2740 1
9 98 -220.076 0.000 0.3271 0.2194 1
9 151 136.050 0.000 0.5092 0.5123 1
9 193 -70.008 0.000 0.4165 0.3700 1
9 222 -218.191 0.000 0.2756 0.2187 1
9 310 70.039 0.000 0.3540 0.3003 1
9 482 179.060 0.000 0.3119 0.2298 1
9 597 56.026 0.000 0.5109 0.3561 1
9 626 45.037 0.000 0.2679 0.2298 1
9 665 -4.034 0.000 0.6840 0.4955 1
9 666 13.977 0.000 0.7853 0.5780 1
9 670 -306.186 0.000 0.5929 0.4564 1
9 702 24.034 0.000 0.5291 0.3234 1
9 715 -138.019 0.000 0.4532 0.2783 1
9 799 -120.008 0.000 0.4984 0.2375 1
9 811 -148.076 0.000 0.2627 0.2131 1
9 812 -149.084 0.000 0.3065 0.2965 1
10 485 0.000 0.000 0.7466 0.5519 1
10 601 29.953 0.000 0.6276 0.5406 1
12 303 -0.000 0.000 0.9155 0.8636 1
12 442 0.986 0.000 0.6868 0.5924 1
12 502 -0.000 0.000 0.9830 0.9357 1
12 508 0.000 0.000 0.9830 0.9357 1
15 312 3.010 0.000 0.5769 0.4137 1
16 510 -71.037 0.000 0.3668 0.3641 1
16 511 -53.026 0.000 0.7555 0.5657 1
19 26 -151.068 0.000 0.3877 0.2511 1
19 149 -0.001 0.000 0.9957 0.9748 1
19 507 -0.057 0.000 0.5207 0.3928 1
20 109 0.981 0.000 0.6565 0.6060 1
20 203 -1.010 0.000 0.8048 0.6302 1
20 332 32.896 0.000 0.4880 0.4424 1
20 337 -13.035 0.000 0.7235 0.5191 1
20 416 43.951 0.000 0.3373 0.3273 1
20 419 -0.075 0.000 0.4019 0.4140 1
20 463 4.904 0.000 0.4637 0.4307 1
20 486 32.956 0.000 0.4974 0.4424 1
20 599 31.949 0.000 0.4004 0.4171 1
21 416 41.953 0.000 0.5824 0.4570 1
21 507 -0.057 0.000 0.5513 0.4352 1
22 279 0.000 0.000 0.6553 0.4968 1
24 31 14.014 0.000 0.8008 0.5638 1
24 446 14.014 0.000 0.6321 0.4618 1
24 559 -1.981 0.000 0.5220 0.4070 1
24 582 14.014 0.000 0.7863 0.6224 1
24 602 -29.005 0.000 0.4832 0.4031 1
24 603 -30.012 0.000 0.6781 0.5158 1
26 149 151.067 0.000 0.3937 0.2511 1
28 116 0.091 0.000 0.4221 0.3133 1
28 414 0.000 0.000 0.6854 0.5027 1
28 616 0.000 0.000 0.7334 0.5491 1
29 176 -0.112 0.000 0.5382 0.4532 1
29 460 0.000 0.000 0.9993 1.0000 1
31 559 -15.995 0.000 0.6626 0.4154 1
32 554 -16.103 0.000 0.2679 0.2461 1
35 204 -54.998 0.000 0.4509 0.4550 1
35 361 -106.005 0.000 0.3152 0.2136 1
35 526 0.000 0.000 0.8890 0.7109 1
35 689 -31.990 0.000 0.4023 0.3199 1
37 234 -39.975 0.000 0.3801 0.3050 1
37 454 -227.044 0.000 0.5869 0.4236 1
37 509 -93.991 0.000 0.5267 0.4510 1
37 521 -274.054 0.000 0.4565 0.3528 1
37 522 -256.043 0.000 0.5420 0.5125 1
37 613 -436.107 0.000 0.4792 0.3528 1
37 614 -418.096 0.000 0.4603 0.3528 1
37 654 -233.981 0.000 0.5655 0.4510 1
38 39 18.011 0.000 0.5360 0.4894 1
38 41 36.021 0.000 0.4735 0.3783 1
38 117 2.016 0.000 0.4474 0.4072 1
38 119 20.026 0.000 0.4161 0.4152 1
38 244 18.011 0.000 0.2896 0.2957 1
38 245 36.022 0.000 0.2522 0.2405 1
38 298 50.001 0.000 0.3041 0.2006 1
38 635 -334.054 0.000 0.3239 0.2957 1
38 678 -470.164 0.000 0.3909 0.3466 1
38 867 -158.022 0.000 0.3018 0.2495 1
38 868 -158.022 0.000 0.3406 0.2957 1
38 869 -172.037 0.000 0.3550 0.3505 1
39 41 18.010 0.000 0.4367 0.3774 1
39 82 206.203 0.000 0.3487 0.2719 1
39 117 -15.995 0.000 0.4192 0.3629 1
39 119 2.015 0.000 0.5609 0.5359 1
39 208 238.193 0.000 0.3441 0.2032 1
39 209 256.204 0.000 0.3231 0.2032 1
39 222 -45.970 0.000 0.2953 0.2478 1
39 223 -27.959 0.000 0.2599 0.2178 1
39 244 -0.001 0.000 0.2977 0.3041 1
39 245 18.011 0.000 0.3425 0.3040 1
39 298 31.990 0.000 0.2598 0.1557 1
39 304 171.057 0.000 0.2829 0.1611 1
39 482 351.281 0.000 0.3240 0.1663 1
39 626 217.258 0.000 0.2747 0.1663 1
39 635 -352.065 0.000 0.3818 0.3685 1
39 678 -488.175 0.000 0.5242 0.4536 1
39 867 -176.033 0.000 0.3651 0.3151 1
39 868 -176.033 0.000 0.3988 0.3685 1
39 869 -190.048 0.000 0.4559 0.4323 1
41 117 -34.005 0.000 0.4441 0.3955 1
41 119 -15.995 0.000 0.6040 0.5503 1
41 177 300.209 0.000 0.2512 0.1621 1
41 179 234.163 0.000 0.3671 0.2513 1
41 208 220.183 0.000 0.4102 0.2524 1
41 209 238.194 0.000 0.3302 0.2283 1
41 230 288.282 0.000 0.3140 0.1444 1
41 244 -18.011 0.000 0.4401 0.4052 1
41 245 0.001 0.000 0.4431 0.3883 1
41 256 108.224 0.000 0.2628 0.1800 1
41 297 -4.031 0.000 0.3151 0.1905 1
41 298 13.980 0.000 0.4454 0.3972 1
41 482 333.271 0.000 0.3822 0.1671 1
41 484 310.302 0.000 0.2823 0.1444 1
41 566 186.201 0.000 0.3005 0.1532 1
41 600 310.230 0.000 0.3166 0.1906 1
41 635 -370.075 0.000 0.2721 0.2916 1
41 678 -506.185 0.000 0.5581 0.4629 1
41 857 -124.037 0.000 0.3321 0.2800 1
41 867 -194.043 0.000 0.2556 0.3065 1
41 868 -194.043 0.000 0.3124 0.3473 1
41 869 -208.058 0.000 0.4718 0.4055 1
43 44 -1.007 0.000 0.4599 0.4754 1
43 79 -0.984 0.000 0.5692 0.5784 1
44 47 -205.059 0.000 0.6606 0.3958 1
44 555 8.977 0.000 0.3244 0.2763 1
45 67 0.003 0.000 1.0000 1.0000 1
49 50 -1.007 0.000 0.9796 0.9098 1
49 61 -1.007 0.000 0.9796 0.9098 1
49 115 15.995 0.000 0.4589 0.3086 1
49 116 14.988 0.000 0.3059 0.1918 1
49 131 -1.007 0.000 0.3842 0.2238 1
49 152 -14.016 0.000 0.5315 0.4370 1
49 153 -15.023 0.000 0.2976 0.2587 1
49 180 15.995 0.000 0.8717 0.7241 1
49 267 -32.026 0.000 0.4389 0.3122 1
49 268 -33.033 0.000 0.3173 0.2407 1
49 284 0.000 0.000 0.3674 0.2848 1
49 286 -15.995 0.000 0.3130 0.2687 1
49 309 41.974 0.000 0.3096 0.3084 1
49 343 63.995 0.000 0.5630 0.3545 1
49 348 -212.068 0.000 0.3046 0.1665 1
49 358 108.021 0.000 0.5362 0.4224 1
49 391 -1.007 0.000 0.4494 0.3181 1
49 661 2.016 0.000 0.5476 0.3581 1
49 703 -31.990 0.000 0.3900 0.3818 1
50 53 -2.016 0.000 0.4719 0.2532 1
50 56 -2.015 0.000 0.4719 0.2532 1
50 61 0.000 0.000 1.0000 1.0000 1
50 99 -230.130 0.000 0.3639 0.3160 1
50 107 -42.085 0.000 0.2788 0.2007 1
50 131 0.000 0.000 0.3973 0.2238 1
50 151 107.985 0.000 0.3371 0.3185 1
50 152 -13.008 0.000 0.3081 0.2776 1
50 153 -14.016 0.000 0.5108 0.3826 1
50 181 15.995 0.000 0.8257 0.6355 1
50 230 106.005 0.000 0.3494 0.1887 1
50 268 -32.026 0.000 0.4580 0.3045 1
50 284 1.007 0.000 0.5928 0.4937 1
50 287 -15.995 0.000 0.5038 0.4166 1
50 288 -47.985 0.000 0.4177 0.3217 1
50 310 41.974 0.000 0.3674 0.4165 1
50 348 -211.061 0.000 0.3483 0.1912 1
50 359 108.021 0.000 0.5230 0.3678 1
50 361 -2.016 0.000 0.3500 0.3132 1
50 363 -14.988 0.000 0.6060 0.4237 1
50 388 -30.983 0.000 0.4575 0.2865 1
50 389 -31.990 0.000 0.4330 0.3620 1
50 391 0.000 0.000 0.4453 0.2895 1
50 550 149.996 0.000 0.4898 0.2675 1
50 598 156.022 0.000 0.2690 0.3310 1
50 619 102.958 0.000 0.3313 0.1828 1
50 658 -102.011 0.000 0.4765 0.3219 1
50 662 2.016 0.000 0.5535 0.3310 1
50 682 76.979 0.000 0.4314 0.2433 1
50 683 94.990 0.000 0.4255 0.3251 1
50 703 -30.983 0.000 0.4658 0.3569 1
50 704 -31.990 0.000 0.4879 0.3806 1
50 732 15.995 0.000 0.8358 0.6355 1
53 56 0.001 0.000 1.0000 1.0000 1
53 61 2.016 0.000 0.4719 0.2532 1
53 258 15.995 0.000 0.8257 0.5278 1
53 391 2.016 0.000 0.6839 0.4506 1
53 672 -28.033 0.000 0.8631 0.5278 1
53 814 -176.032 0.000 0.3920 0.2425 1
54 57 -0.001 0.000 1.0000 1.0000 1
55 58 -15.995 0.000 0.8032 0.7039 1
55 59 2.016 0.000 0.8166 0.7738 1
55 68 -152.011 0.000 0.7612 0.5456 1
55 90 -33.050 0.000 0.2776 0.2294 1
55 91 -34.057 0.000 0.3452 0.2988 1
55 258 34.005 0.000 0.2547 0.3563 1
55 353 -256.037 0.000 0.6374 0.3220 1
55 361 18.011 0.000 0.3967 0.3880 1
55 390 -15.995 0.000 0.7994 0.6757 1
55 586 0.000 0.000 0.9925 0.9581 1
55 587 18.011 0.000 0.5049 0.3917 1
55 610 -82.026 0.000 0.2840 0.3723 1
55 672 -10.023 0.000 0.2672 0.4451 1
55 702 15.995 0.000 0.4698 0.3122 1
55 731 0.000 0.000 0.9912 0.9422 1
55 776 -68.011 0.000 0.2811 0.2923 1
55 783 -85.037 0.000 0.4715 0.3553 1
56 61 2.015 0.000 0.4719 0.2532 1
56 258 15.994 0.000 0.8257 0.5278 1
56 391 2.015 0.000 0.6839 0.4506 1
56 672 -28.034 0.000 0.8631 0.5278 1
56 814 -176.033 0.000 0.3920 0.2425 1
58 59 18.011 0.000 0.5388 0.5222 1
58 68 -136.016 0.000 0.4656 0.2548 1
58 97 -152.011 0.000 0.8483 0.5918 1
58 122 -192.042 0.000 0.2532 0.2619 1
58 351 -257.046 0.000 0.7139 0.3230 1
58 352 -258.053 0.000 0.7952 0.4546 1
58 353 -240.042 0.000 0.7760 0.4456 1
58 390 0.000 0.000 0.9884 0.9173 1
58 586 15.995 0.000 0.8004 0.7229 1
58 702 31.990 0.000 0.8764 0.6310 1
58 731 15.995 0.000 0.8155 0.7269 1
59 68 -154.027 0.000 0.7075 0.4511 1
59 90 -35.066 0.000 0.3978 0.2319 1
59 97 -170.022 0.000 0.5411 0.5420 1
59 121 -228.064 0.000 0.3623 0.2008 1
59 122 -210.053 0.000 0.3497 0.2370 1
59 189 -65.025 0.000 0.3831 0.3090 1
59 268 -14.016 0.000 0.2713 0.2706 1
59 287 2.015 0.000 0.3153 0.2536 1
59 288 -29.975 0.000 0.4383 0.3851 1
59 351 -275.057 0.000 0.4113 0.3193 1
59 352 -276.064 0.000 0.4588 0.4175 1
59 353 -258.053 0.000 0.4688 0.4197 1
59 361 15.994 0.000 0.5529 0.4392 1
59 389 -13.980 0.000 0.5264 0.4971 1
59 390 -18.011 0.000 0.5341 0.5224 1
59 574 -22.058 0.000 0.2562 0.2587 1
59 586 -2.016 0.000 0.8256 0.7738 1
59 587 15.995 0.000 0.7622 0.5311 1
59 704 -13.980 0.000 0.5749 0.5124 1
59 731 -2.016 0.000 0.8111 0.7485 1
61 99 -230.130 0.000 0.3639 0.3160 1
61 107 -42.085 0.000 0.2788 0.2007 1
61 131 0.000 0.000 0.3973 0.2238 1
61 151 107.985 0.000 0.3371 0.3185 1
61 152 -13.008 0.000 0.3081 0.2776 1
61 153 -14.016 0.000 0.5108 0.3826 1
61 181 15.995 0.000 0.8257 0.6355 1
61 230 106.005 0.000 0.3494 0.1887 1
61 268 -32.026 0.000 0.4580 0.3045 1
61 284 1.007 0.000 0.5928 0.4937 1
61 287 -15.995 0.000 0.5038 0.4166 1
61 288 -47.985 0.000 0.4177 0.3217 1
61 310 41.974 0.000 0.3674 0.4165 1
61 348 -211.061 0.000 0.3483 0.1912 1
61 359 108.021 0.000 0.5230 0.3678 1
61 361 -2.016 0.000 0.3500 0.3132 1
61 363 -14.988 0.000 0.6060 0.4237 1
61 388 -30.983 0.000 0.4575 0.2865 1
61 389 -31.990 0.000 0.4330 0.3620 1
61 391 0.000 0.000 0.4453 0.2895 1
61 550 149.996 0.000 0.4898 0.2675 1
61 598 156.022 0.000 0.2690 0.3310 1
61 619 102.958 0.000 0.3313 0.1828 1
61 658 -102.011 0.000 0.4765 0.3219 1
61 662 2.016 0.000 0.5535 0.3310 1
61 682 76.979 0.000 0.4314 0.2433 1
61 683 94.990 0.000 0.4255 0.3251 1
61 703 -30.983 0.000 0.4658 0.3569 1
61 704 -31.990 0.000 0.4879 0.3806 1
61 732 15.995 0.000 0.8358 0.6355 1
62 63 -1.007 0.000 0.8906 0.7733 1
63 672 94.040 0.000 0.2565 0.3149 1
68 97 -15.995 0.000 0.8414 0.7007 1
68 349 -40.031 0.000 0.3131 0.1701 1
68 351 -121.030 0.000 0.3856 0.2514 1
68 352 -122.037 0.000 0.4140 0.2632 1
68 353 -104.026 0.000 0.3931 0.2818 1
68 361 170.022 0.000 0.5434 0.4380 1
68 390 136.016 0.000 0.4583 0.2548 1
68 586 152.011 0.000 0.7666 0.5456 1
68 587 170.022 0.000 0.5926 0.3101 1
68 731 152.011 0.000 0.7633 0.5456 1
68 783 66.974 0.000 0.4646 0.2889 1
68 813 -6.011 0.000 0.3131 0.2166 1
68 814 -6.011 0.000 0.2758 0.4147 1
69 249 -29.003 0.000 0.4470 0.4090 1
69 250 -30.011 0.000 0.6966 0.4970 1
69 251 -11.999 0.000 0.3212 0.3538 1
69 324 132.079 0.000 0.3536 0.2467 1
69 329 -29.974 0.000 0.7138 0.3966 1
69 376 -15.995 0.000 0.9174 0.7590 1
69 404 -30.011 0.000 0.6608 0.4608 1
69 509 256.074 0.000 0.3242 0.1570 1
69 563 116.084 0.000 0.3984 0.3452 1
69 575 0.000 0.000 0.8784 0.6994 1
69 578 -27.995 0.000 0.6316 0.3966 1
69 813 132.079 0.000 0.6886 0.4769 1
69 814 132.079 0.000 0.4017 0.2527 1
70 252 -30.011 0.000 0.5225 0.3951 1
70 330 -29.974 0.000 0.4556 0.2492 1
70 377 -15.995 0.000 0.5337 0.3801 1
70 405 -30.011 0.000 0.5017 0.3354 1
70 576 0.000 0.000 0.6945 0.4247 1
71 378 -15.995 0.000 0.4233 0.3148 1
73 75 21.982 0.000 0.9819 0.7219 1
77 82 94.003 0.000 0.2899 0.2709 1
77 92 1.005 0.000 0.8221 0.5710 1
77 93 -0.002 0.000 1.0000 1.0000 1
77 94 18.009 0.000 0.8011 0.8095 1
77 167 -13.011 0.000 0.7151 0.4386 1
77 168 -14.018 0.000 0.8327 0.6113 1
77 169 3.993 0.000 0.4313 0.5008 1
77 239 64.963 0.000 0.3947 0.2381 1
77 240 81.967 0.000 0.3026 0.2433 1
77 348 -122.975 0.000 0.2811 0.1495 1
77 349 -123.982 0.000 0.4103 0.2507 1
77 355 -328.139 0.000 0.5928 0.3158 1
77 760 29.028 0.000 0.7436 0.3734 1
78 114 -53.026 0.000 0.4934 0.4094 1
78 151 -30.011 0.000 0.6015 0.5163 1
78 550 12.001 0.000 0.7063 0.6569 1
78 597 -110.035 0.000 0.2750 0.1859 1
79 177 52.917 0.000 0.3323 0.3634 1
79 208 -27.110 0.000 0.2787 0.2828 1
79 209 -9.099 0.000 0.2787 0.3050 1
79 304 -94.246 0.000 0.2654 0.3634 1
79 305 -76.235 0.000 0.3027 0.3184 1
79 317 -119.148 0.000 0.2578 0.2614 1
79 857 -371.330 0.000 0.2795 0.1953 1
80 150 52.067 0.000 0.5408 0.5199 1
80 176 34.057 0.000 0.2540 0.2462 1
80 177 52.068 0.000 0.5190 0.5199 1
80 179 -13.979 0.000 0.5081 0.4178 1
80 242 -53.975 0.000 0.6139 0.4821 1
80 244 -266.152 0.000 0.2850 0.1713 1
80 245 -248.141 0.000 0.4610 0.2445 1
80 298 -234.162 0.000 0.3365 0.2550 1
80 305 -77.084 0.000 0.2526 0.2885 1
80 331 -68.063 0.000 0.5977 0.5838 1
80 346 0.000 0.000 0.5079 0.4976 1
80 347 -68.063 0.000 0.5977 0.5838 1
80 847 -309.143 0.000 0.3422 0.3028 1
80 852 -348.143 0.000 0.2851 0.2248 1
80 853 -348.143 0.000 0.3662 0.2919 1
80 857 -372.179 0.000 0.4509 0.2923 1
82 83 18.011 0.000 0.7324 0.6307 1
82 86 36.021 0.000 0.4270 0.3248 1
82 87 -264.136 0.000 0.8954 0.8827 1
82 93 -94.005 0.000 0.2899 0.2709 1
82 94 -75.994 0.000 0.4099 0.3369 1
82 113 61.042 0.000 0.4870 0.2585 1
82 119 -204.188 0.000 0.4765 0.3385 1
82 176 94.005 0.000 0.4720 0.3466 1
82 179 45.970 0.000 0.2839 0.2435 1
82 222 -252.173 0.000 0.3611 0.1913 1
82 225 -216.151 0.000 0.4911 0.3164 1
82 245 -188.192 0.000 0.2982 0.2091 1
82 256 -79.969 0.000 0.3533 0.2482 1
82 365 -144.006 0.000 0.3810 0.3081 1
82 424 33.025 0.000 0.3168 0.2572 1
82 482 145.078 0.000 0.5123 0.3060 1
82 498 -191.968 0.000 0.3189 0.1955 1
82 531 82.057 0.000 0.3756 0.3927 1
82 532 100.068 0.000 0.3943 0.3927 1
82 535 118.078 0.000 0.5284 0.4499 1
82 604 20.067 0.000 0.2502 0.2908 1
82 626 11.055 0.000 0.4263 0.3060 1
82 665 -38.016 0.000 0.2573 0.2544 1
82 774 -88.975 0.000 0.2873 0.2058 1
83 86 18.010 0.000 0.7139 0.5746 1
83 87 -282.147 0.000 0.6475 0.5904 1
83 113 43.030 0.000 0.6324 0.5500 1
83 119 -222.199 0.000 0.3456 0.2026 1
83 169 -108.021 0.000 0.2510 0.1974 1
83 179 27.959 0.000 0.3117 0.2967 1
83 208 13.979 0.000 0.4360 0.3367 1
83 225 -234.163 0.000 0.2759 0.1645 1
83 230 82.078 0.000 0.5885 0.3583 1
83 245 -206.203 0.000 0.2814 0.1527 1
83 256 -97.980 0.000 0.3984 0.2710 1
83 288 -71.913 0.000 0.3805 0.2988 1
83 365 -162.017 0.000 0.2512 0.1360 1
83 389 -55.918 0.000 0.4013 0.3069 1
83 482 127.067 0.000 0.4873 0.3367 1
83 484 104.098 0.000 0.6183 0.5111 1
83 535 100.067 0.000 0.2757 0.2534 1
83 566 -20.003 0.000 0.4014 0.3367 1
83 600 104.026 0.000 0.6195 0.4894 1
83 666 -38.016 0.000 0.3251 0.3287 1
83 704 -55.918 0.000 0.3364 0.2389 1
86 87 -300.157 0.000 0.5068 0.4212 1
86 114 43.032 0.000 0.5778 0.5082 1
86 151 66.047 0.000 0.4608 0.3320 1
86 153 -55.953 0.000 0.2794 0.2570 1
86 209 13.980 0.000 0.3818 0.3341 1
86 344 22.057 0.000 0.5626 0.3542 1
90 91 -1.007 0.000 0.8628 0.7342 1
90 152 40.068 0.000 0.3047 0.1968 1
90 492 -50.992 0.000 0.2617 0.2008 1
90 586 33.050 0.000 0.2853 0.2319 1
90 731 33.050 0.000 0.2730 0.2319 1
91 169 -30.010 0.000 0.2522 0.3277 1
91 242 65.974 0.000 0.3670 0.2825 1
91 492 -49.985 0.000 0.2810 0.2454 1
91 586 34.057 0.000 0.3537 0.3080 1
91 587 52.068 0.000 0.5842 0.3548 1
91 731 34.057 0.000 0.3412 0.3117 1
92 93 -1.007 0.000 0.8221 0.5710 1
92 94 17.004 0.000 0.5521 0.4336 1
92 167 -14.016 0.000 0.7593 0.4987 1
92 168 -15.023 0.000 0.6391 0.3059 1
92 240 80.962 0.000 0.3667 0.2478 1
92 242 98.972 0.000 0.3081 0.3100 1
92 349 -124.987 0.000 0.3103 0.1662 1
92 355 -329.144 0.000 0.5571 0.2902 1
93 94 18.011 0.000 0.8011 0.8095 1
93 167 -13.008 0.000 0.7151 0.4386 1
93 168 -14.016 0.000 0.8327 0.6113 1
93 169 3.995 0.000 0.4313 0.5008 1
93 239 64.966 0.000 0.3947 0.2381 1
93 240 81.970 0.000 0.3026 0.2433 1
93 348 -122.972 0.000 0.2811 0.1495 1
93 349 -123.980 0.000 0.4103 0.2507 1
93 355 -328.137 0.000 0.5928 0.3158 1
93 760 29.031 0.000 0.7436 0.3734 1
94 167 -31.020 0.000 0.4240 0.3318 1
94 168 -32.027 0.000 0.5259 0.5189 1
94 169 -14.016 0.000 0.5950 0.5271 1
94 172 3.994 0.000 0.2672 0.2312 1
94 176 170.000 0.000 0.2547 0.2091 1
94 242 81.969 0.000 0.2630 0.2868 1
94 348 -140.984 0.000 0.2794 0.1495 1
94 349 -141.991 0.000 0.4900 0.2905 1
94 355 -346.148 0.000 0.4399 0.3158 1
94 535 194.073 0.000 0.2734 0.2369 1
97 349 -24.036 0.000 0.3424 0.1701 1
97 351 -105.035 0.000 0.6440 0.2960 1
97 352 -106.042 0.000 0.7817 0.4495 1
97 353 -88.031 0.000 0.6477 0.3369 1
97 390 152.011 0.000 0.8397 0.5918 1
98 99 18.011 0.000 0.6974 0.3933 1
98 113 315.099 0.000 0.7722 0.4501 1
98 119 49.870 0.000 0.4085 0.2025 1
98 222 1.885 0.000 0.5313 0.1898 1
98 225 37.907 0.000 0.4328 0.1795 1
98 230 354.147 0.000 0.7232 0.3471 1
98 256 174.089 0.000 0.4652 0.2895 1
98 349 36.073 0.000 0.2524 0.1335 1
98 365 110.052 0.000 0.2532 0.1577 1
98 424 287.083 0.000 0.3695 0.2428 1
98 439 280.110 0.000 0.6715 0.3389 1
98 482 399.136 0.000 0.6160 0.3923 1
98 600 376.095 0.000 0.4528 0.3923 1
98 619 351.099 0.000 0.7377 0.3517 1
98 637 336.136 0.000 0.7747 0.3517 1
99 361 228.114 0.000 0.2972 0.2276 1
99 658 128.120 0.000 0.2973 0.2412 1
104 309 17.002 0.000 0.2804 0.2954 1
104 310 15.995 0.000 0.4554 0.3642 1
106 432 -0.921 0.000 0.4894 0.3981 1
107 798 -103.010 0.000 0.4799 0.3464 1
107 816 -136.995 0.000 0.7853 0.5123 1
107 826 -159.073 0.000 0.4744 0.3130 1
109 203 -1.991 0.000 0.6232 0.4432 1
109 337 -14.016 0.000 0.5662 0.3696 1
109 416 42.970 0.000 0.3451 0.3116 1
109 419 -1.056 0.000 0.4176 0.4482 1
109 788 -208.148 0.000 0.4876 0.4548 1
112 113 -1.007 0.000 0.6984 0.6256 1
112 114 17.004 0.000 0.5449 0.4774 1
113 114 18.011 0.000 0.7954 0.7690 1
113 119 -265.229 0.000 0.4445 0.2025 1
113 169 -151.052 0.000 0.2519 0.1383 1
113 208 -29.052 0.000 0.4663 0.3955 1
113 222 -313.214 0.000 0.5458 0.2146 1
113 225 -277.193 0.000 0.4670 0.2177 1
113 230 39.047 0.000 0.7919 0.4710 1
113 260 -86.996 0.000 0.3556 0.5326 1
113 309 -23.977 0.000 0.4473 0.4239 1
113 349 -279.027 0.000 0.2718 0.1335 1
113 365 -205.047 0.000 0.2715 0.1577 1
113 424 -28.016 0.000 0.4115 0.2428 1
113 482 84.036 0.000 0.7070 0.6556 1
113 484 61.068 0.000 0.4005 0.6017 1
113 498 -253.010 0.000 0.4992 0.2303 1
113 532 39.027 0.000 0.2675 0.3453 1
113 535 57.037 0.000 0.3040 0.3753 1
113 537 -5.027 0.000 0.3220 0.3890 1
113 566 -63.034 0.000 0.3663 0.3949 1
113 600 60.996 0.000 0.6765 0.7791 1
113 608 -4.954 0.000 0.4595 0.3225 1
113 626 -49.986 0.000 0.5542 0.4155 1
113 754 -105.990 0.000 0.3023 0.1926 1
114 151 23.015 0.000 0.6988 0.6112 1
114 209 -29.052 0.000 0.5258 0.3908 1
114 486 32.064 0.000 0.2863 0.2848 1
114 498 -271.021 0.000 0.2969 0.1936 1
114 599 31.057 0.000 0.4279 0.2848 1
114 608 -22.965 0.000 0.3793 0.3181 1
115 116 -1.007 0.000 0.6702 0.5424 1
115 204 31.990 0.000 0.5858 0.4304 1
115 268 -49.028 0.000 0.4954 0.3046 1
115 391 -17.002 0.000 0.5922 0.3711 1
115 575 -327.129 0.000 0.2665 0.1270 1
115 813 -195.050 0.000 0.4390 0.2661 1
115 814 -195.050 0.000 0.3477 0.2524 1
116 268 -48.021 0.000 0.5441 0.3853 1
116 391 -15.995 0.000 0.5167 0.3788 1
116 414 -0.091 0.000 0.3813 0.3133 1
116 616 -0.091 0.000 0.4223 0.3133 1
117 119 18.010 0.000 0.6117 0.5602 1
117 179 268.167 0.000 0.2886 0.1886 1
117 208 254.188 0.000 0.4397 0.2658 1
117 209 272.199 0.000 0.4390 0.2658 1
117 222 -29.975 0.000 0.3101 0.3005 1
117 225 6.046 0.000 0.2637 0.2888 1
117 244 15.994 0.000 0.3366 0.3512 1
117 245 34.005 0.000 0.2897 0.2772 1
117 276 -470.164 0.000 0.6654 0.6438 1
117 678 -472.180 0.000 0.2926 0.2575 1
117 857 -90.032 0.000 0.2778 0.2492 1
117 869 -174.053 0.000 0.3019 0.3144 1
119 150 316.204 0.000 0.3675 0.1722 1
119 176 298.193 0.000 0.3009 0.1730 1
119 177 316.204 0.000 0.3622 0.2133 1
119 179 250.157 0.000 0.2828 0.1805 1
119 208 236.178 0.000 0.4922 0.3120 1
119 209 254.189 0.000 0.3910 0.2552 1
119 222 -47.985 0.000 0.3564 0.2494 1
119 225 -11.964 0.000 0.3935 0.2985 1
119 244 -2.016 0.000 0.5074 0.4952 1
119 245 15.995 0.000 0.5093 0.4335 1
119 256 124.219 0.000 0.3789 0.2276 1
119 276 -488.174 0.000 0.4956 0.3965 1
119 297 11.964 0.000 0.3318 0.2074 1
119 298 29.975 0.000 0.2858 0.2404 1
119 304 169.042 0.000 0.4632 0.2462 1
119 365 60.182 0.000 0.3937 0.3463 1
119 424 237.213 0.000 0.3699 0.2731 1
119 482 349.266 0.000 0.6050 0.2731 1
119 535 322.266 0.000 0.2750 0.2049 1
119 566 202.196 0.000 0.2866 0.2322 1
119 573 140.193 0.000 0.3109 0.2276 1
119 600 326.225 0.000 0.3600 0.2064 1
119 605 242.266 0.000 0.3174 0.1711 1
119 626 215.243 0.000 0.4585 0.2417 1
119 734 54.995 0.000 0.2696 0.1805 1
119 857 -108.042 0.000 0.3176 0.3011 1
119 869 -192.063 0.000 0.3505 0.3468 1
120 121 -1.007 0.000 0.8724 0.5328 1
120 122 17.004 0.000 0.8343 0.4902 1
120 163 162.032 0.000 0.6447 0.3756 1
120 164 161.024 0.000 0.8592 0.4585 1
120 189 162.032 0.000 0.4982 0.3141 1
120 190 161.024 0.000 0.7412 0.3277 1
120 290 161.024 0.000 0.7948 0.3277 1
120 438 278.043 0.000 0.4695 0.3462 1
120 775 159.045 0.000 0.6794 0.3605 1
121 122 18.011 0.000 0.9240 0.7250 1
121 123 -21.982 0.000 0.4531 0.2837 1
121 163 163.039 0.000 0.6522 0.3060 1
121 164 162.032 0.000 0.9434 0.6488 1
121 166 140.050 0.000 0.3867 0.4332 1
121 190 162.032 0.000 0.8308 0.4579 1
121 268 214.048 0.000 0.2602 0.2528 1
121 290 162.032 0.000 0.8906 0.5194 1
121 438 279.050 0.000 0.4602 0.5163 1
121 587 244.059 0.000 0.3097 0.2339 1
121 775 160.052 0.000 0.7552 0.4080 1
122 123 -39.993 0.000 0.4930 0.2393 1
122 163 145.028 0.000 0.6403 0.3538 1
122 164 144.021 0.000 0.9099 0.6442 1
122 190 144.021 0.000 0.8038 0.4579 1
122 290 144.021 0.000 0.8620 0.5224 1
122 390 192.042 0.000 0.2548 0.2496 1
122 438 261.039 0.000 0.3977 0.2522 1
122 720 70.005 0.000 0.7125 0.3799 1
122 775 142.041 0.000 0.7515 0.5417 1
123 166 162.032 0.000 0.6410 0.3857 1
123 191 162.032 0.000 0.3202 0.2524 1
123 677 0.019 0.000 0.3839 0.2361 1
127 360 0.000 0.000 0.7308 0.4820 1
128 129 -1.007 0.000 0.7685 0.6474 1
129 181 -38.016 0.000 0.3279 0.3199 1
129 389 -86.000 0.000 0.2588 0.2443 1
129 574 -94.078 0.000 0.2907 0.1881 1
129 656 30.011 0.000 0.5908 0.5247 1
129 662 -51.995 0.000 0.3786 0.3486 1
129 732 -38.016 0.000 0.3318 0.3570 1
131 391 0.000 0.000 0.6656 0.4380 1
131 677 -268.037 0.000 0.2652 0.1456 1
132 133 -253.146 0.000 0.7893 0.5473 1
134 135 -1.007 0.000 0.9857 0.8523 1
136 137 -1.007 0.000 0.9568 0.7799 1
138 139 -1.007 0.000 0.9194 0.6412 1
138 328 -32.997 0.000 0.4514 0.5920 1
138 561 12.972 0.000 0.9009 0.5595 1
138 673 12.972 0.000 0.9227 0.6320 1
138 751 159.993 0.000 0.2947 0.2443 1
138 755 135.993 0.000 0.2836 0.2443 1
138 758 117.982 0.000 0.3235 0.2335 1
138 764 106.930 0.000 0.3178 0.2141 1
138 771 92.951 0.000 0.4020 0.6881 1
138 792 41.003 0.000 0.4330 0.6419 1
138 793 40.967 0.000 0.2735 0.2702 1
138 794 40.967 0.000 0.2533 0.2702 1
138 795 40.967 0.000 0.2774 0.2702 1
138 802 14.988 0.000 0.4568 0.5756 1
138 803 14.988 0.000 0.4430 0.6397 1
138 806 -1.007 0.000 0.9216 0.6320 1
138 807 -1.007 0.000 0.9046 0.5798 1
138 808 -1.007 0.000 0.8435 0.6040 1
138 809 -1.007 0.000 0.9189 0.6174 1
138 810 -1.007 0.000 0.9246 0.6566 1
138 813 -3.023 0.000 0.2769 0.2667 1
138 814 -3.023 0.000 0.7898 0.4727 1
138 820 -17.002 0.000 0.4398 0.6314 1
138 822 -17.002 0.000 0.4574 0.6831 1
138 831 -31.018 0.000 0.4172 0.5283 1
138 833 -32.997 0.000 0.4566 0.6127 1
138 834 -33.034 0.000 0.3555 0.3420 1
138 839 -48.992 0.000 0.4715 0.5443 1
138 848 -80.964 0.000 0.9210 0.6810 1
138 849 -80.964 0.000 0.6321 0.4161 1
139 328 -31.990 0.000 0.9119 0.5321 1
139 561 13.979 0.000 0.9615 0.6093 1
139 673 13.979 0.000 0.9840 0.7601 1
139 751 161.000 0.000 0.7608 0.4372 1
139 755 137.000 0.000 0.7327 0.3449 1
139 757 125.995 0.000 0.3409 0.1893 1
139 758 118.990 0.000 0.8581 0.5215 1
139 759 116.974 0.000 0.3747 0.2843 1
139 760 116.974 0.000 0.2922 0.2354 1
139 770 94.005 0.000 0.9603 0.6268 1
139 771 93.958 0.000 0.9419 0.6152 1
139 774 92.974 0.000 0.3389 0.2720 1
139 775 90.011 0.000 0.4525 0.5282 1
139 792 42.011 0.000 0.9732 0.7266 1
139 793 41.974 0.000 0.7122 0.3734 1
139 794 41.974 0.000 0.6434 0.3527 1
139 795 41.974 0.000 0.7266 0.3751 1
139 796 41.974 0.000 0.6005 0.2520 1
139 797 40.966 0.000 0.3485 0.3199 1
139 801 15.995 0.000 0.9704 0.7088 1
139 802 15.995 0.000 0.9256 0.5265 1
139 803 15.995 0.000 0.9768 0.7013 1
139 804 14.891 0.000 0.2802 0.2515 1
139 806 0.000 0.000 0.9768 0.7185 1
139 807 0.000 0.000 0.9656 0.6651 1
139 808 0.000 0.000 0.8934 0.5420 1
139 809 0.000 0.000 0.9797 0.7448 1
139 810 0.000 0.000 0.9854 0.7944 1
139 813 -2.016 0.000 0.7120 0.3100 1
139 815 -2.125 0.000 0.2826 0.1682 1
139 820 -15.995 0.000 0.9815 0.7470 1
139 821 -15.995 0.000 0.9762 0.7013 1
139 822 -15.995 0.000 0.9273 0.6158 1
139 824 -18.120 0.000 0.4696 0.1951 1
139 828 -28.140 0.000 0.4243 0.3897 1
139 830 -30.011 0.000 0.9091 0.5268 1
139 831 -30.011 0.000 0.9134 0.5601 1
139 832 -31.990 0.000 0.9484 0.5378 1
139 833 -31.990 0.000 0.9145 0.5544 1
139 834 -32.026 0.000 0.7550 0.3740 1
139 835 -32.026 0.000 0.6185 0.2421 1
139 836 -32.026 0.000 0.5798 0.2257 1
139 839 -47.985 0.000 0.9432 0.5054 1
139 840 -54.156 0.000 0.3181 0.3330 1
139 841 -60.167 0.000 0.5116 0.2858 1
139 848 -79.957 0.000 0.7621 0.4431 1
139 849 -79.957 0.000 0.5088 0.2499 1
139 850 -92.157 0.000 0.4151 0.2920 1
139 851 -98.073 0.000 0.4525 0.1700 1
140 141 446.085 0.000 0.4612 0.3419 1
143 146 18.010 0.000 0.4014 0.2487 1
143 418 329.063 0.000 0.5567 0.2873 1
143 492 74.015 0.000 0.5448 0.5078 1
143 493 92.026 0.000 0.3796 0.3440 1
143 550 328.079 0.000 0.5188 0.2873 1
145 301 -74.037 0.000 0.3242 0.2713 1
145 495 92.026 0.000 0.4872 0.3194 1
145 523 -38.022 0.000 0.3441 0.2713 1
145 611 76.031 0.000 0.4874 0.3596 1
148 358 -26.951 0.000 0.3603 0.3522 1
149 507 -0.056 0.000 0.5216 0.3928 1
150 177 0.001 0.000 0.7615 0.6710 1
150 179 -66.046 0.000 0.5337 0.4182 1
150 208 -80.026 0.000 0.3466 0.2706 1
150 209 -62.015 0.000 0.5275 0.4273 1
150 219 -262.193 0.000 0.2638 0.1881 1
150 220 -244.182 0.000 0.3937 0.2331 1
150 245 -300.208 0.000 0.3335 0.1531 1
150 304 -147.162 0.000 0.6298 0.4452 1
150 305 -129.151 0.000 0.4533 0.3319 1
150 317 -172.064 0.000 0.4757 0.2629 1
150 331 -120.130 0.000 0.5259 0.4973 1
150 346 -52.067 0.000 0.6090 0.5141 1
150 347 -120.130 0.000 0.5259 0.4973 1
150 550 32.063 0.000 0.5730 0.4795 1
150 600 10.021 0.000 0.3842 0.3192 1
150 734 -261.209 0.000 0.4201 0.2413 1
150 735 -243.198 0.000 0.4599 0.3076 1
150 853 -400.210 0.000 0.3063 0.1774 1
150 856 -416.205 0.000 0.2630 0.1713 1
150 857 -424.246 0.000 0.4728 0.3358 1
151 181 -91.990 0.000 0.3302 0.3185 1
151 209 -52.067 0.000 0.5359 0.4874 1
151 309 -65.003 0.000 0.3088 0.3103 1
151 310 -66.011 0.000 0.3442 0.3094 1
151 359 0.036 0.000 0.3975 0.3824 1
151 361 -110.000 0.000 0.2997 0.2438 1
151 415 60.037 0.000 0.3665 0.3444 1
151 550 42.011 0.000 0.5300 0.3443 1
151 597 -80.024 0.000 0.4032 0.5492 1
151 608 -45.980 0.000 0.2938 0.3574 1
151 658 -209.995 0.000 0.3840 0.2558 1
151 660 -10.020 0.000 0.4847 0.3773 1
151 666 -122.073 0.000 0.4809 0.3554 1
151 690 0.036 0.000 0.4421 0.3494 1
151 691 -45.021 0.000 0.2960 0.2979 1
151 702 -112.016 0.000 0.5011 0.3444 1
151 705 -169.016 0.000 0.5007 0.3506 1
151 732 -91.990 0.000 0.3324 0.3185 1
152 153 -1.007 0.000 0.9467 0.8611 1
152 268 -19.018 0.000 0.2786 0.3520 1
152 284 14.016 0.000 0.4523 0.3686 1
152 361 10.993 0.000 0.3282 0.2607 1
152 726 15.995 0.000 0.8245 0.7660 1
153 285 14.016 0.000 0.3269 0.2604 1
153 361 12.000 0.000 0.3096 0.2274 1
153 677 -254.022 0.000 0.3045 0.2394 1
153 704 -17.974 0.000 0.2635 0.2332 1
153 727 15.995 0.000 0.7273 0.6077 1
156 159 -305.199 0.000 0.9020 0.6156 1
156 185 -2.016 0.000 0.9653 0.7328 1
156 188 -309.230 0.000 0.8434 0.5037 1
159 185 303.183 0.000 0.8598 0.4720 1
163 164 -1.007 0.000 0.7660 0.4711 1
163 189 0.000 0.000 0.7744 0.5294 1
163 190 -1.007 0.000 0.6962 0.4233 1
163 289 0.000 0.000 0.7042 0.4403 1
163 290 -1.007 0.000 0.7446 0.4233 1
163 775 -2.987 0.000 0.5862 0.3410 1
164 190 0.000 0.000 0.8762 0.5139 1
164 290 0.000 0.000 0.9486 0.7656 1
164 438 117.018 0.000 0.4273 0.2522 1
164 720 -74.015 0.000 0.7342 0.3980 1
164 775 -1.979 0.000 0.8026 0.4863 1
166 191 0.000 0.000 0.4099 0.2524 1
166 361 104.009 0.000 0.2807 0.2867 1
166 439 137.993 0.000 0.4195 0.3023 1
167 168 -1.007 0.000 0.9702 0.8710 1
167 169 17.004 0.000 0.6972 0.7835 1
167 192 4.031 0.000 0.2769 0.3902 1
167 240 94.978 0.000 0.3928 0.3153 1
167 267 70.078 0.000 0.3266 0.3372 1
167 355 -315.129 0.000 0.5384 0.2973 1
168 169 18.011 0.000 0.6666 0.7783 1
168 172 36.021 0.000 0.2927 0.2769 1
168 341 180.115 0.000 0.3712 0.3485 1
168 349 -109.964 0.000 0.2985 0.1789 1
168 355 -314.121 0.000 0.5470 0.2973 1
169 172 18.010 0.000 0.4229 0.3158 1
169 341 162.104 0.000 0.3491 0.2127 1
169 355 -332.132 0.000 0.2648 0.2676 1
169 492 -19.975 0.000 0.3526 0.2296 1
169 493 -1.964 0.000 0.2577 0.2121 1
169 496 -394.096 0.000 0.3160 0.2121 1
169 619 187.052 0.000 0.2566 0.1495 1
169 666 70.005 0.000 0.2807 0.1996 1
169 698 148.089 0.000 0.3061 0.1656 1
172 698 130.079 0.000 0.5288 0.3469 1
176 179 -48.036 0.000 0.3861 0.3133 1
176 208 -62.016 0.000 0.3393 0.3008 1
176 220 -226.172 0.000 0.3320 0.2223 1
176 304 -129.152 0.000 0.4638 0.4200 1
176 346 -34.057 0.000 0.3643 0.3466 1
176 360 -56.039 0.000 0.3303 0.2836 1
176 424 -60.980 0.000 0.3833 0.3297 1
176 460 0.112 0.000 0.5505 0.4532 1
176 537 -37.990 0.000 0.2937 0.3174 1
176 600 28.032 0.000 0.4640 0.5225 1
177 179 -66.047 0.000 0.4786 0.3449 1
177 208 -80.027 0.000 0.3020 0.2828 1
177 209 -62.016 0.000 0.5001 0.4222 1
177 219 -262.194 0.000 0.3139 0.2237 1
177 220 -244.183 0.000 0.3797 0.2290 1
177 244 -318.220 0.000 0.2775 0.1659 1
177 245 -300.209 0.000 0.3896 0.2254 1
177 304 -147.163 0.000 0.5559 0.5045 1
177 305 -129.152 0.000 0.4959 0.4217 1
177 317 -172.064 0.000 0.3901 0.2629 1
177 331 -120.131 0.000 0.5639 0.5575 1
177 346 -52.068 0.000 0.5950 0.5141 1
177 347 -120.131 0.000 0.5639 0.5575 1
177 600 10.021 0.000 0.3477 0.3192 1
177 853 -400.210 0.000 0.2607 0.1798 1
177 857 -424.247 0.000 0.3723 0.2682 1
179 208 -13.980 0.000 0.3246 0.3552 1
179 209 4.031 0.000 0.5854 0.5043 1
179 219 -196.147 0.000 0.2956 0.2565 1
179 220 -178.136 0.000 0.2870 0.2409 1
179 244 -252.173 0.000 0.3274 0.2046 1
179 245 -234.162 0.000 0.3170 0.1873 1
179 298 -220.183 0.000 0.2560 0.2237 1
179 331 -54.084 0.000 0.2681 0.2916 1
179 346 13.979 0.000 0.4900 0.4075 1
179 347 -54.084 0.000 0.2681 0.2916 1
179 600 76.068 0.000 0.2528 0.3045 1
179 734 -195.163 0.000 0.3734 0.3078 1
179 857 -358.200 0.000 0.4611 0.3483 1
180 181 -1.007 0.000 0.9229 0.7832 1
180 309 25.979 0.000 0.4660 0.4306 1
180 343 48.000 0.000 0.6324 0.4011 1
180 358 92.026 0.000 0.5049 0.4011 1
180 661 -13.979 0.000 0.5198 0.3952 1
180 703 -47.985 0.000 0.3069 0.3391 1
180 726 -14.016 0.000 0.5271 0.3770 1
180 732 -1.007 0.000 0.9235 0.7778 1
181 258 -2.016 0.000 0.4728 0.2899 1
181 288 -63.980 0.000 0.3527 0.3214 1
181 363 -30.983 0.000 0.4581 0.4052 1
181 388 -46.977 0.000 0.5045 0.2977 1
181 389 -47.985 0.000 0.4705 0.4162 1
181 597 11.966 0.000 0.2851 0.2899 1
181 598 140.027 0.000 0.2912 0.3413 1
181 658 -118.005 0.000 0.5452 0.3693 1
181 662 -13.979 0.000 0.5408 0.3879 1
181 703 -46.977 0.000 0.3643 0.2729 1
181 704 -47.985 0.000 0.3618 0.2694 1
181 732 0.000 0.000 0.9329 0.7930 1
185 188 -307.215 0.000 0.9111 0.6426 1
186 188 21.982 0.000 0.3109 0.2093 1
189 289 0.000 0.000 0.6878 0.4403 1
189 587 81.020 0.000 0.3830 0.3090 1
190 290 0.000 0.000 0.8911 0.5725 1
190 775 -1.979 0.000 0.7104 0.3733 1
192 193 -1.007 0.000 0.9726 0.9193 1
192 267 66.047 0.000 0.5960 0.4259 1
192 268 65.040 0.000 0.4550 0.3548 1
192 785 -19.998 0.000 0.5255 0.2844 1
192 834 -110.992 0.000 0.2803 0.2172 1
192 851 -177.039 0.000 0.8427 0.7583 1
193 267 67.054 0.000 0.4378 0.3057 1
193 268 66.047 0.000 0.6392 0.5559 1
193 597 126.034 0.000 0.2725 0.1869 1
193 785 -18.991 0.000 0.5594 0.3182 1
193 834 -109.985 0.000 0.2964 0.2172 1
193 851 -176.032 0.000 0.8628 0.8050 1
197 271 -30.983 0.000 0.3749 0.5960 1
197 272 -31.990 0.000 0.9593 0.6239 1
197 561 -15.995 0.000 0.9800 0.7447 1
197 645 76.031 0.000 0.9484 0.6306 1
197 650 15.995 0.000 0.8100 0.5080 1
197 654 -47.985 0.000 0.8978 0.4379 1
197 673 -15.995 0.000 0.9797 0.7609 1
197 719 -30.011 0.000 0.9157 0.5346 1
197 801 -13.979 0.000 0.9865 0.8491 1
197 802 -13.979 0.000 0.9323 0.5521 1
197 803 -13.979 0.000 0.9792 0.7458 1
203 332 33.907 0.000 0.4225 0.3184 1
203 337 -12.024 0.000 0.6399 0.5191 1
203 416 44.962 0.000 0.3090 0.3184 1
203 419 0.935 0.000 0.3534 0.3184 1
203 463 5.914 0.000 0.4445 0.3698 1
203 486 33.966 0.000 0.4342 0.3184 1
203 599 32.959 0.000 0.3536 0.3184 1
204 205 -1.007 0.000 0.7414 0.6165 1
204 689 23.008 0.000 0.2856 0.3157 1
205 389 -79.975 0.000 0.2564 0.1653 1
208 209 18.011 0.000 0.8945 0.8537 1
208 220 -164.156 0.000 0.3195 0.3033 1
208 245 -220.182 0.000 0.3629 0.2071 1
208 304 -67.136 0.000 0.3458 0.2828 1
208 305 -49.125 0.000 0.2672 0.2828 1
208 365 -175.996 0.000 0.2644 0.1408 1
208 482 113.088 0.000 0.5464 0.3955 1
208 537 24.025 0.000 0.5011 0.4158 1
208 566 -33.982 0.000 0.7539 0.6495 1
208 574 -77.974 0.000 0.2656 0.1762 1
208 597 -9.946 0.000 0.3255 0.3119 1
208 600 90.048 0.000 0.6489 0.4938 1
208 660 60.058 0.000 0.2968 0.2965 1
208 666 -51.994 0.000 0.2640 0.2828 1
208 857 -344.220 0.000 0.3361 0.3373 1
209 220 -182.167 0.000 0.2977 0.2460 1
209 304 -85.147 0.000 0.4064 0.3050 1
209 305 -67.136 0.000 0.2916 0.3050 1
209 361 -57.933 0.000 0.2509 0.2177 1
209 660 42.047 0.000 0.4061 0.3917 1
209 857 -362.231 0.000 0.3063 0.2709 1
210 726 2.987 0.000 0.3527 0.2182 1
211 212 -21.982 0.000 0.3328 0.2793 1
211 380 30.011 0.000 0.4262 0.4744 1
211 553 120.021 0.000 0.5978 0.4768 1
215 286 14.016 0.000 0.4979 0.2883 1
215 363 14.016 0.000 0.7713 0.5190 1
219 220 18.011 0.000 0.6027 0.5138 1
219 733 1.991 0.000 0.6258 0.6237 1
219 734 0.984 0.000 0.7241 0.7045 1
219 735 18.995 0.000 0.4063 0.3662 1
219 841 -91.938 0.000 0.2504 0.1966 1
220 221 18.010 0.000 0.3158 0.2735 1
220 298 -42.047 0.000 0.3068 0.2339 1
220 304 97.020 0.000 0.3353 0.2450 1
220 305 115.031 0.000 0.2948 0.2290 1
220 398 -53.975 0.000 0.3347 0.2673 1
220 733 -16.020 0.000 0.4580 0.3422 1
220 734 -17.027 0.000 0.5937 0.4334 1
220 735 0.984 0.000 0.5538 0.3855 1
220 846 -115.012 0.000 0.2570 0.2662 1
220 857 -180.064 0.000 0.3043 0.3252 1
221 735 -17.026 0.000 0.2769 0.2775 1
222 223 18.011 0.000 0.6422 0.6623 1
222 225 36.021 0.000 0.6370 0.4940 1
222 230 352.261 0.000 0.5271 0.1615 1
222 319 100.198 0.000 0.3347 0.2187 1
222 424 285.198 0.000 0.2702 0.1938 1
222 498 60.204 0.000 0.3491 0.1913 1
222 531 334.230 0.000 0.3820 0.2809 1
222 532 352.241 0.000 0.3258 0.2435 1
222 535 370.251 0.000 0.2736 0.1913 1
222 562 68.208 0.000 0.3005 0.1930 1
222 604 272.239 0.000 0.2662 0.2187 1
222 619 349.214 0.000 0.5258 0.1615 1
222 745 -42.011 0.000 0.5495 0.4891 1
222 774 163.198 0.000 0.3052 0.2115 1
223 225 18.010 0.000 0.4351 0.3762 1
223 745 -60.022 0.000 0.3784 0.3295 1
225 245 27.959 0.000 0.2560 0.2219 1
225 256 136.183 0.000 0.3012 0.1563 1
225 319 64.177 0.000 0.2542 0.1714 1
225 424 249.177 0.000 0.3253 0.2701 1
225 482 361.229 0.000 0.4733 0.2095 1
225 484 338.261 0.000 0.2894 0.1645 1
225 498 24.183 0.000 0.2909 0.1846 1
225 531 298.208 0.000 0.2640 0.2097 1
225 532 316.220 0.000 0.2813 0.2097 1
225 535 334.230 0.000 0.3234 0.2147 1
225 573 152.157 0.000 0.3006 0.1966 1
225 600 338.189 0.000 0.3050 0.1795 1
225 626 227.206 0.000 0.3289 0.1764 1
225 734 66.958 0.000 0.2640 0.1599 1
225 745 -78.032 0.000 0.3215 0.2462 1
225 774 127.176 0.000 0.2533 0.2015 1
227 309 -81.010 0.000 0.7367 0.5236 1
230 256 -180.057 0.000 0.5914 0.2710 1
230 269 -206.094 0.000 0.4038 0.1919 1
230 288 -153.990 0.000 0.4236 0.2606 1
230 309 -63.024 0.000 0.5834 0.5349 1
230 310 -64.031 0.000 0.4220 0.3485 1
230 333 28.979 0.000 0.5852 0.7181 1
230 389 -137.995 0.000 0.5010 0.3069 1
230 484 22.021 0.000 0.5626 0.6261 1
230 610 -208.058 0.000 0.5060 0.3042 1
230 619 -3.047 0.000 0.8882 0.6600 1
230 658 -208.016 0.000 0.2748 0.1548 1
230 672 -136.055 0.000 0.5871 0.3756 1
230 696 -59.014 0.000 0.5456 0.4821 1
230 697 -60.021 0.000 0.3382 0.3770 1
230 698 -42.010 0.000 0.6796 0.5634 1
230 704 -137.995 0.000 0.4092 0.2389 1
230 814 -284.053 0.000 0.2702 0.1929 1
233 409 -18.011 0.000 0.8822 0.6807 1
239 760 -35.935 0.000 0.3931 0.2381 1
240 825 -194.043 0.000 0.5115 0.3499 1
242 346 53.975 0.000 0.4683 0.3498 1
242 355 -428.117 0.000 0.3743 0.3323 1
242 600 116.063 0.000 0.2548 0.2061 1
244 245 18.011 0.000 0.5620 0.5075 1
244 248 -470.340 0.000 0.3753 0.5102 1
244 297 13.979 0.000 0.2747 0.2011 1
244 298 31.990 0.000 0.4537 0.3536 1
244 482 351.281 0.000 0.2992 0.1264 1
244 635 -352.064 0.000 0.4515 0.5650 1
244 678 -488.174 0.000 0.2879 0.2734 1
244 867 -176.032 0.000 0.3190 0.3629 1
244 868 -176.032 0.000 0.4676 0.5871 1
244 869 -190.048 0.000 0.2904 0.3230 1
245 256 108.224 0.000 0.2817 0.1524 1
245 297 -4.032 0.000 0.2551 0.1447 1
245 298 13.979 0.000 0.3806 0.2845 1
245 304 153.046 0.000 0.3214 0.1562 1
245 331 180.078 0.000 0.3503 0.2705 1
245 346 248.141 0.000 0.3424 0.1926 1
245 347 180.078 0.000 0.3503 0.2705 1
245 424 221.218 0.000 0.2549 0.1524 1
245 482 333.270 0.000 0.4044 0.1524 1
245 600 310.230 0.000 0.2985 0.1634 1
245 635 -370.075 0.000 0.3995 0.4846 1
245 678 -506.185 0.000 0.2685 0.2246 1
245 847 -61.002 0.000 0.2790 0.2474 1
245 857 -124.038 0.000 0.3385 0.2596 1
245 867 -194.043 0.000 0.3688 0.4749 1
245 868 -194.043 0.000 0.4475 0.5315 1
246 636 118.275 0.000 0.4895 0.2135 1
248 635 118.275 0.000 0.3717 0.5881 1
248 636 96.294 0.000 0.3552 0.1644 1
248 678 -17.834 0.000 0.2549 0.3392 1
248 867 294.308 0.000 0.2620 0.4660 1
248 868 294.308 0.000 0.3230 0.5784 1
249 250 -1.007 0.000 0.8092 0.7206 1
249 251 17.004 0.000 0.4022 0.4445 1
249 268 307.103 0.000 0.3360 0.1399 1
249 329 -0.971 0.000 0.2670 0.3741 1
249 376 13.008 0.000 0.4073 0.4032 1
249 404 -1.007 0.000 0.6490 0.4992 1
249 563 145.087 0.000 0.2819 0.2650 1
249 575 29.003 0.000 0.4636 0.4352 1
249 813 161.082 0.000 0.2572 0.3240 1
249 834 131.071 0.000 0.6353 0.3303 1
249 835 131.071 0.000 0.7060 0.5059 1
249 836 131.071 0.000 0.6935 0.5059 1
250 251 18.011 0.000 0.3400 0.3471 1
250 329 0.036 0.000 0.6558 0.4878 1
250 376 14.016 0.000 0.7025 0.5199 1
250 403 1.007 0.000 0.4059 0.2963 1
250 404 0.000 0.000 0.5078 0.4297 1
250 509 286.084 0.000 0.2598 0.1043 1
250 554 240.007 0.000 0.2533 0.1347 1
250 575 30.011 0.000 0.6809 0.5029 1
250 578 2.016 0.000 0.4577 0.2306 1
250 834 132.079 0.000 0.5242 0.2393 1
250 835 132.079 0.000 0.5545 0.3465 1
250 836 132.079 0.000 0.5374 0.3465 1
251 376 -3.995 0.000 0.3215 0.3787 1
251 563 128.083 0.000 0.2917 0.1391 1
251 575 11.999 0.000 0.3484 0.3712 1
251 835 114.068 0.000 0.3393 0.3714 1
251 836 114.068 0.000 0.3547 0.3714 1
252 330 0.036 0.000 0.7749 0.5673 1
252 377 14.016 0.000 0.5188 0.3801 1
252 405 0.000 0.000 0.6521 0.4536 1
252 576 30.011 0.000 0.6127 0.3746 1
256 288 26.067 0.000 0.3699 0.3101 1
256 361 72.036 0.000 0.2956 0.2588 1
256 365 -64.037 0.000 0.3331 0.2534 1
256 389 42.062 0.000 0.3973 0.3101 1
256 424 112.994 0.000 0.4389 0.3268 1
256 439 106.021 0.000 0.5462 0.2895 1
256 482 225.047 0.000 0.6111 0.2935 1
256 484 202.078 0.000 0.4135 0.2710 1
256 535 198.047 0.000 0.2710 0.2482 1
256 566 77.977 0.000 0.4200 0.3186 1
256 573 15.974 0.000 0.3676 0.2976 1
256 600 202.006 0.000 0.4279 0.2530 1
256 626 91.024 0.000 0.4007 0.2641 1
256 704 42.062 0.000 0.3803 0.3505 1
258 269 -114.068 0.000 0.4084 0.2826 1
258 288 -61.964 0.000 0.2610 0.2135 1
258 309 29.002 0.000 0.2637 0.2617 1
258 310 27.995 0.000 0.4100 0.5379 1
258 361 -15.995 0.000 0.4244 0.5550 1
258 389 -45.969 0.000 0.4386 0.3636 1
258 439 17.989 0.000 0.2561 0.2392 1
258 569 104.026 0.000 0.5313 0.3933 1
258 574 -54.047 0.000 0.3134 0.2311 1
258 587 -15.994 0.000 0.3207 0.4501 1
258 597 13.982 0.000 0.6821 0.5556 1
258 610 -116.032 0.000 0.2875 0.3015 1
258 672 -44.028 0.000 0.9026 0.6706 1
258 704 -45.969 0.000 0.4198 0.3915 1
258 732 2.016 0.000 0.4706 0.3140 1
259 260 -1.007 0.000 0.9601 0.7477 1
259 261 17.004 0.000 0.8278 0.5046 1
259 264 -291.098 0.000 0.7793 0.4452 1
260 261 18.011 0.000 0.8418 0.5914 1
260 264 -290.090 0.000 0.7940 0.4452 1
261 754 -37.006 0.000 0.2677 0.2562 1
267 268 -1.007 0.000 0.9056 0.7261 1
267 348 -180.042 0.000 0.3345 0.1670 1
267 388 0.036 0.000 0.2903 0.2320 1
267 703 0.036 0.000 0.3103 0.3210 1
267 785 -86.045 0.000 0.4985 0.3057 1
267 834 -177.039 0.000 0.5779 0.4978 1
267 835 -177.039 0.000 0.4784 0.2457 1
267 836 -177.039 0.000 0.4705 0.2324 1
268 288 -15.959 0.000 0.3480 0.2289 1
268 361 30.011 0.000 0.2726 0.3002 1
268 389 0.036 0.000 0.2797 0.2502 1
268 391 32.026 0.000 0.6083 0.4528 1
268 704 0.036 0.000 0.2932 0.1982 1
268 780 -68.011 0.000 0.5418 0.3417 1
268 785 -85.038 0.000 0.5221 0.3389 1
268 813 -146.022 0.000 0.3093 0.2127 1
268 834 -176.032 0.000 0.6255 0.5570 1
268 835 -176.032 0.000 0.5012 0.2457 1
268 836 -176.032 0.000 0.4931 0.2324 1
268 851 -242.079 0.000 0.3691 0.2541 1
269 309 143.070 0.000 0.2871 0.2212 1
269 361 98.073 0.000 0.3503 0.3314 1
269 591 -73.925 0.000 0.3398 0.1884 1
269 619 203.047 0.000 0.4401 0.2335 1
269 666 86.001 0.000 0.4130 0.4084 1
269 672 70.040 0.000 0.3467 0.2095 1
271 561 14.988 0.000 0.3883 0.5724 1
271 654 -17.002 0.000 0.3395 0.4008 1
271 718 1.979 0.000 0.8698 0.4778 1
271 719 0.972 0.000 0.4004 0.4985 1
271 736 1.979 0.000 0.3759 0.3984 1
271 737 0.972 0.000 0.3570 0.2376 1
272 301 -114.066 0.000 0.6692 0.2411 1
272 561 15.995 0.000 0.9647 0.6500 1
272 654 -15.995 0.000 0.9051 0.4761 1
272 673 15.995 0.000 0.9833 0.7326 1
272 719 1.979 0.000 0.9205 0.5344 1
272 736 2.987 0.000 0.8236 0.3518 1
272 737 1.979 0.000 0.3442 0.2933 1
272 820 -13.979 0.000 0.9782 0.7259 1
272 821 -13.979 0.000 0.9840 0.7576 1
272 822 -13.979 0.000 0.9093 0.4868 1
274 741 -44.026 0.000 0.2594 0.1955 1
276 678 -2.016 0.000 0.8127 0.7062 1
277 679 15.995 0.000 0.8618 0.6173 1
278 764 -190.048 0.000 0.3308 0.3260 1
284 285 -1.007 0.000 0.5651 0.4403 1
284 286 -15.995 0.000 0.6934 0.5039 1
284 287 -17.002 0.000 0.3846 0.3044 1
284 288 -48.992 0.000 0.3984 0.3109 1
284 388 -31.990 0.000 0.5445 0.3706 1
284 389 -32.997 0.000 0.3639 0.3072 1
284 662 1.008 0.000 0.3792 0.2607 1
284 703 -31.990 0.000 0.5115 0.3666 1
284 704 -32.997 0.000 0.3357 0.2565 1
285 287 -15.995 0.000 0.5983 0.4684 1
285 288 -47.985 0.000 0.4212 0.3040 1
285 388 -30.983 0.000 0.3230 0.2389 1
285 389 -31.990 0.000 0.5001 0.3916 1
285 704 -31.990 0.000 0.4613 0.3338 1
286 287 -1.007 0.000 0.7457 0.6233 1
286 288 -32.997 0.000 0.3101 0.2365 1
286 388 -15.995 0.000 0.7115 0.5681 1
286 389 -17.002 0.000 0.3994 0.3919 1
286 703 -15.995 0.000 0.6424 0.5398 1
286 704 -17.002 0.000 0.3183 0.2849 1
287 288 -31.990 0.000 0.7866 0.7221 1
287 361 13.979 0.000 0.3879 0.3427 1
287 363 1.007 0.000 0.4753 0.2772 1
287 388 -14.988 0.000 0.2949 0.2389 1
287 389 -15.995 0.000 0.8633 0.8141 1
287 484 144.021 0.000 0.3952 0.2101 1
287 658 -86.016 0.000 0.2772 0.2548 1
287 661 19.018 0.000 0.3204 0.2306 1
287 662 18.011 0.000 0.3019 0.1877 1
287 704 -15.995 0.000 0.8319 0.7263 1
288 348 -163.076 0.000 0.2912 0.1923 1
288 349 -164.084 0.000 0.3654 0.2375 1
288 361 45.969 0.000 0.3829 0.3369 1
288 363 32.997 0.000 0.2826 0.2191 1
288 376 -278.137 0.000 0.2569 0.2000 1
288 388 17.002 0.000 0.3273 0.3079 1
288 389 15.995 0.000 0.9041 0.8276 1
288 484 176.011 0.000 0.5660 0.3353 1
288 574 7.917 0.000 0.3079 0.2183 1
288 575 -262.142 0.000 0.2582 0.2013 1
288 658 -54.026 0.000 0.2968 0.2592 1
288 703 17.002 0.000 0.2867 0.2845 1
288 704 15.995 0.000 0.8369 0.7599 1
288 732 63.980 0.000 0.3540 0.3214 1
288 835 -160.074 0.000 0.2837 0.2309 1
288 836 -160.074 0.000 0.2721 0.2118 1
290 438 117.018 0.000 0.4376 0.2727 1
290 775 -1.979 0.000 0.7622 0.3733 1
292 294 -21.982 0.000 0.8613 0.4459 1
292 707 30.011 0.000 0.9673 0.7623 1
293 294 402.131 0.000 0.5115 0.3167 1
298 331 166.099 0.000 0.3544 0.3797 1
298 347 166.099 0.000 0.3544 0.3797 1
298 398 -11.928 0.000 0.5943 0.5220 1
298 847 -74.981 0.000 0.3252 0.2939 1
298 869 -222.038 0.000 0.3035 0.2039 1
299 300 18.011 0.000 0.9390 0.6722 1
299 759 211.073 0.000 0.7904 0.4800 1
299 760 211.073 0.000 0.8529 0.4965 1
299 769 193.063 0.000 0.7632 0.3737 1
299 783 165.068 0.000 0.3073 0.2909 1
300 759 193.062 0.000 0.8138 0.5465 1
300 760 193.062 0.000 0.8697 0.6184 1
300 768 175.052 0.000 0.7315 0.3416 1
300 769 175.052 0.000 0.7886 0.4326 1
300 783 147.057 0.000 0.3256 0.3162 1
301 356 -146.094 0.000 0.3610 0.2557 1
301 495 166.063 0.000 0.5199 0.3027 1
301 523 36.015 0.000 0.5136 0.3027 1
301 610 190.061 0.000 0.3834 0.2926 1
301 611 150.068 0.000 0.4902 0.3027 1
301 654 98.071 0.000 0.6180 0.2411 1
301 673 130.061 0.000 0.6703 0.2422 1
301 719 116.045 0.000 0.6920 0.3387 1
303 442 0.986 0.000 0.6684 0.5923 1
303 484 -15.995 0.000 0.3487 0.4715 1
303 502 0.000 0.000 0.9392 0.8699 1
303 508 0.000 0.000 0.9392 0.8699 1
304 305 18.011 0.000 0.8025 0.8912 1
304 317 -24.901 0.000 0.4940 0.2724 1
304 349 -182.839 0.000 0.2601 0.1230 1
304 424 68.172 0.000 0.3922 0.2590 1
304 482 180.224 0.000 0.6586 0.4923 1
304 535 153.225 0.000 0.2993 0.2788 1
304 600 157.184 0.000 0.4914 0.5250 1
304 605 73.224 0.000 0.5534 0.4509 1
304 626 46.201 0.000 0.6181 0.5101 1
304 735 -96.036 0.000 0.4457 0.2466 1
304 857 -277.084 0.000 0.2892 0.2210 1
305 317 -42.912 0.000 0.3534 0.2724 1
305 331 9.021 0.000 0.2618 0.2767 1
305 347 9.021 0.000 0.2618 0.2767 1
305 424 50.161 0.000 0.2630 0.2290 1
305 555 85.189 0.000 0.3207 0.2571 1
305 600 139.172 0.000 0.3860 0.3455 1
305 735 -114.047 0.000 0.2865 0.2466 1
308 435 9.984 0.000 0.8349 0.6359 1
308 658 -224.048 0.000 0.6849 0.3115 1
308 732 -106.042 0.000 0.5570 0.4495 1
309 310 -1.007 0.000 0.5022 0.6022 1
309 333 92.004 0.000 0.2666 0.2793 1
309 358 66.047 0.000 0.3421 0.3341 1
309 359 65.040 0.000 0.3378 0.2954 1
309 438 -10.005 0.000 0.5616 0.4701 1
309 619 59.977 0.000 0.5234 0.5349 1
309 696 4.010 0.000 0.4133 0.4028 1
309 697 3.003 0.000 0.5296 0.3770 1
309 703 -73.964 0.000 0.4490 0.2551 1
309 793 -177.039 0.000 0.2691 0.2704 1
309 795 -177.039 0.000 0.2602 0.2621 1
310 333 93.011 0.000 0.4775 0.2910 1
310 358 67.054 0.000 0.7361 0.5850 1
310 359 66.047 0.000 0.7448 0.5850 1
310 361 -43.990 0.000 0.5017 0.4066 1
310 438 -8.998 0.000 0.3530 0.4021 1
310 482 109.020 0.000 0.3281 0.2037 1
310 569 76.031 0.000 0.7417 0.4858 1
310 574 -82.042 0.000 0.3381 0.3408 1
310 597 -14.013 0.000 0.3914 0.3818 1
310 619 60.984 0.000 0.3385 0.3485 1
310 682 35.005 0.000 0.3760 0.4184 1
310 696 5.017 0.000 0.2908 0.2791 1
310 697 4.010 0.000 0.2889 0.4016 1
310 702 -46.005 0.000 0.4736 0.4328 1
310 793 -176.032 0.000 0.4607 0.3079 1
310 794 -176.032 0.000 0.3750 0.2355 1
310 795 -176.032 0.000 0.4437 0.2996 1
310 796 -176.032 0.000 0.4244 0.2359 1
311 312 -1.007 0.000 0.9876 0.9130 1
311 315 -286.144 0.000 0.3194 0.2480 1
312 315 -285.137 0.000 0.7042 0.3953 1
317 735 -71.134 0.000 0.3087 0.2440 1
317 774 -28.927 0.000 0.4154 0.2901 1
319 532 252.043 0.000 0.3727 0.3440 1
319 535 270.053 0.000 0.2620 0.2737 1
319 562 -31.990 0.000 0.8575 0.6120 1
319 573 87.980 0.000 0.3079 0.2537 1
319 590 -5.974 0.000 0.7908 0.6014 1
319 591 -27.956 0.000 0.4931 0.3599 1
319 604 172.041 0.000 0.5981 0.5026 1
319 715 -20.026 0.000 0.3093 0.2076 1
319 774 63.000 0.000 0.2683 0.2751 1
321 562 -10.008 0.000 0.5212 0.2622 1
321 591 -5.974 0.000 0.4492 0.3236 1
321 604 194.023 0.000 0.4668 0.3236 1
324 328 -29.974 0.000 0.8072 0.5074 1
324 329 -162.053 0.000 0.8843 0.5858 1
324 376 -148.074 0.000 0.3529 0.2441 1
324 509 123.995 0.000 0.2707 0.2049 1
324 563 -15.995 0.000 0.9154 0.6227 1
324 575 -132.079 0.000 0.3574 0.2322 1
324 578 -160.074 0.000 0.4293 0.3163 1
324 590 26.016 0.000 0.3948 0.1735 1
324 654 -15.995 0.000 0.7978 0.4976 1
324 833 -29.974 0.000 0.7993 0.4950 1
325 330 286.048 0.000 0.2519 0.1395 1
326 330 -162.053 0.000 0.4425 0.2939 1
326 565 -15.995 0.000 0.7680 0.4257 1
328 329 -132.079 0.000 0.8478 0.4504 1
328 590 55.990 0.000 0.4583 0.2425 1
328 654 13.979 0.000 0.9207 0.6959 1
328 751 192.990 0.000 0.8026 0.5507 1
328 754 168.990 0.000 0.4759 0.2405 1
328 755 168.990 0.000 0.7626 0.4410 1
328 757 157.985 0.000 0.3920 0.2285 1
328 758 150.979 0.000 0.9043 0.6195 1
328 759 148.964 0.000 0.4291 0.4486 1
328 760 148.964 0.000 0.3139 0.3080 1
328 761 146.948 0.000 0.3294 0.4499 1
328 764 139.927 0.000 0.8313 0.4525 1
328 771 125.948 0.000 0.9360 0.6562 1
328 772 125.948 0.000 0.5446 0.3269 1
328 774 124.964 0.000 0.3599 0.3291 1
328 775 122.000 0.000 0.5230 0.6098 1
328 779 109.953 0.000 0.2956 0.3187 1
328 780 107.985 0.000 0.4027 0.3835 1
328 790 78.886 0.000 0.3303 0.3828 1
328 792 74.000 0.000 0.8951 0.4504 1
328 793 73.964 0.000 0.7663 0.5093 1
328 794 73.964 0.000 0.6950 0.4300 1
328 795 73.964 0.000 0.7776 0.5149 1
328 796 73.964 0.000 0.6256 0.3390 1
328 797 72.956 0.000 0.4920 0.6112 1
328 802 47.985 0.000 0.9366 0.6995 1
328 803 47.985 0.000 0.8937 0.4008 1
328 804 46.880 0.000 0.3283 0.3693 1
328 806 31.990 0.000 0.8932 0.4008 1
328 807 31.990 0.000 0.8902 0.4601 1
328 808 31.990 0.000 0.9462 0.7221 1
328 809 31.990 0.000 0.8893 0.4008 1
328 810 31.990 0.000 0.8983 0.4504 1
328 813 29.974 0.000 0.7805 0.5705 1
328 814 29.974 0.000 0.5271 0.4008 1
328 815 29.865 0.000 0.3316 0.2074 1
328 819 16.969 0.000 0.4248 0.2476 1
328 820 15.995 0.000 0.9123 0.5603 1
328 821 15.995 0.000 0.8994 0.4290 1
328 822 15.995 0.000 0.9838 0.8698 1
328 824 13.870 0.000 0.4515 0.1951 1
328 828 3.849 0.000 0.5505 0.5348 1
328 830 1.979 0.000 0.8439 0.4231 1
328 831 1.979 0.000 0.8583 0.5526 1
328 832 0.000 0.000 0.9013 0.5146 1
328 833 0.000 0.000 0.9753 0.8379 1
328 834 -0.036 0.000 0.7372 0.5235 1
328 835 -0.036 0.000 0.6411 0.3669 1
328 836 -0.036 0.000 0.6223 0.3817 1
328 839 -15.995 0.000 0.9174 0.6320 1
328 840 -22.166 0.000 0.4684 0.5221 1
328 841 -28.177 0.000 0.4877 0.2858 1
328 848 -47.967 0.000 0.5579 0.3340 1
328 849 -47.967 0.000 0.4803 0.2826 1
328 850 -60.167 0.000 0.4810 0.3905 1
328 851 -66.083 0.000 0.4298 0.1804 1
328 861 -119.131 0.000 0.3106 0.3981 1
328 870 -348.747 0.000 0.4566 0.2655 1
328 871 -474.644 0.000 0.4617 0.2737 1
329 330 -21.982 0.000 0.3003 0.1780 1
329 376 13.979 0.000 0.6960 0.3547 1
329 404 -0.036 0.000 0.5314 0.3097 1
329 563 146.058 0.000 0.2727 0.2601 1
329 575 29.974 0.000 0.6419 0.3264 1
329 578 1.979 0.000 0.8501 0.6454 1
329 654 146.058 0.000 0.8514 0.4834 1
329 833 132.079 0.000 0.8491 0.4563 1
330 377 13.979 0.000 0.4546 0.2450 1
330 405 -0.036 0.000 0.6078 0.4286 1
330 576 29.974 0.000 0.5723 0.3213 1
330 578 23.961 0.000 0.3455 0.1780 1
330 655 146.058 0.000 0.6201 0.3445 1
331 346 68.063 0.000 0.7672 0.6592 1
331 347 0.000 0.000 1.0000 1.0000 1
331 847 -241.080 0.000 0.2810 0.3005 1
331 852 -280.079 0.000 0.3185 0.2215 1
331 853 -280.079 0.000 0.3687 0.2742 1
331 857 -304.116 0.000 0.2825 0.2862 1
332 337 -45.931 0.000 0.3424 0.2738 1
332 416 11.055 0.000 0.3753 0.3273 1
332 419 -32.971 0.000 0.5134 0.4140 1
332 470 -5.001 0.000 0.4912 0.3746 1
332 486 0.060 0.000 0.7972 0.7172 1
332 567 -4.940 0.000 0.6897 0.5605 1
332 599 -0.948 0.000 0.6892 0.6642 1
332 640 -50.961 0.000 0.4365 0.2953 1
334 340 -0.000 0.000 1.0000 1.0000 1
334 341 -1.007 0.000 0.9183 0.6750 1
337 463 17.939 0.000 0.4211 0.3424 1
337 599 44.984 0.000 0.2804 0.2738 1
340 341 -1.007 0.000 0.9183 0.6750 1
341 344 -14.016 0.000 0.4614 0.3700 1
341 359 30.011 0.000 0.4535 0.4328 1
341 656 6.011 0.000 0.4951 0.4328 1
341 662 -75.995 0.000 0.4464 0.4328 1
343 344 -1.007 0.000 0.8782 0.7297 1
343 358 44.026 0.000 0.5438 0.5127 1
344 705 -125.027 0.000 0.5133 0.3706 1
346 347 -68.063 0.000 0.7672 0.6592 1
346 414 -49.962 0.000 0.2505 0.2443 1
346 616 -49.962 0.000 0.2564 0.2613 1
346 847 -309.143 0.000 0.2631 0.1794 1
346 852 -348.143 0.000 0.2561 0.1607 1
346 853 -348.143 0.000 0.3524 0.2247 1
347 847 -241.080 0.000 0.2810 0.3005 1
347 852 -280.079 0.000 0.3185 0.2215 1
347 853 -280.079 0.000 0.3687 0.2742 1
347 857 -304.116 0.000 0.2825 0.2862 1
348 349 -1.007 0.000 0.6705 0.5616 1
348 389 179.071 0.000 0.3464 0.2044 1
348 703 180.079 0.000 0.3735 0.2886 1
348 704 179.071 0.000 0.3797 0.2434 1
349 355 -204.157 0.000 0.2765 0.1662 1
349 389 180.079 0.000 0.3557 0.2099 1
349 482 363.063 0.000 0.2967 0.1335 1
349 605 256.063 0.000 0.2993 0.1606 1
349 626 229.040 0.000 0.2586 0.1230 1
349 704 180.079 0.000 0.3313 0.2099 1
351 352 -1.007 0.000 0.8250 0.6044 1
351 353 17.004 0.000 0.7583 0.4991 1
351 390 257.046 0.000 0.7095 0.3230 1
352 353 18.011 0.000 0.8482 0.6301 1
352 390 258.053 0.000 0.7886 0.4546 1
353 390 240.042 0.000 0.7690 0.4456 1
353 586 256.037 0.000 0.6352 0.3220 1
353 731 256.037 0.000 0.6461 0.3220 1
355 521 182.110 0.000 0.3274 0.1977 1
355 522 200.121 0.000 0.3129 0.1977 1
355 786 297.151 0.000 0.4649 0.2486 1
355 787 297.147 0.000 0.5457 0.2486 1
358 359 -1.007 0.000 0.9253 0.7495 1
358 620 11.941 0.000 0.6128 0.4608 1
358 661 -106.005 0.000 0.7404 0.6467 1
358 696 -62.037 0.000 0.3328 0.2721 1
358 698 -45.033 0.000 0.4696 0.4274 1
358 793 -243.086 0.000 0.3557 0.2348 1
358 794 -243.086 0.000 0.2876 0.1755 1
358 795 -243.086 0.000 0.3402 0.2270 1
358 796 -243.086 0.000 0.3901 0.2359 1
359 598 48.001 0.000 0.2593 0.4073 1
359 656 -24.000 0.000 0.8614 0.7495 1
359 662 -106.005 0.000 0.7945 0.7495 1
359 683 -13.031 0.000 0.6122 0.5022 1
359 698 -44.026 0.000 0.4620 0.4274 1
359 793 -242.079 0.000 0.3627 0.2348 1
359 794 -242.079 0.000 0.2931 0.1755 1
359 795 -242.079 0.000 0.3469 0.2270 1
359 796 -242.079 0.000 0.3951 0.2359 1
361 386 -26.988 0.000 0.2949 0.2180 1
361 389 -29.974 0.000 0.5160 0.4340 1
361 526 106.005 0.000 0.3307 0.2136 1
361 550 152.012 0.000 0.3239 0.2232 1
361 586 -18.011 0.000 0.4006 0.3880 1
361 645 -68.011 0.000 0.4683 0.3944 1
361 672 -28.033 0.000 0.3028 0.4839 1
361 689 74.016 0.000 0.2804 0.2786 1
361 702 -2.016 0.000 0.3391 0.4217 1
361 704 -29.974 0.000 0.4619 0.3209 1
361 731 -18.011 0.000 0.3898 0.3880 1
363 364 -1.007 0.000 0.4420 0.3683 1
363 388 -15.995 0.000 0.5495 0.3792 1
363 389 -17.002 0.000 0.2615 0.2527 1
363 703 -15.995 0.000 0.5870 0.3221 1
363 704 -17.002 0.000 0.2616 0.2223 1
363 732 30.983 0.000 0.4706 0.4052 1
364 391 15.995 0.000 0.6080 0.4105 1
365 369 -15.995 0.000 0.8533 0.8064 1
365 372 -31.990 0.000 0.2807 0.2362 1
365 424 177.031 0.000 0.3502 0.2814 1
365 482 289.084 0.000 0.5277 0.2538 1
365 535 262.084 0.000 0.3393 0.2456 1
365 573 80.012 0.000 0.2650 0.1996 1
365 600 266.043 0.000 0.2608 0.1577 1
365 626 155.061 0.000 0.3122 0.1919 1
369 573 96.006 0.000 0.2579 0.2037 1
376 404 -14.016 0.000 0.6596 0.4800 1
376 509 272.068 0.000 0.3845 0.2174 1
376 563 132.079 0.000 0.4016 0.3561 1
376 575 15.995 0.000 0.9309 0.8546 1
376 578 -12.000 0.000 0.6195 0.3547 1
377 405 -14.016 0.000 0.5055 0.3315 1
377 576 15.995 0.000 0.5056 0.2935 1
380 381 18.011 0.000 0.6987 0.6836 1
380 383 -21.982 0.000 0.4555 0.5401 1
380 553 90.011 0.000 0.5823 0.5933 1
380 682 71.037 0.000 0.3750 0.2376 1
383 471 88.020 0.000 0.4180 0.2913 1
383 555 90.011 0.000 0.4735 0.4361 1
386 387 -1.007 0.000 0.5218 0.3876 1
386 389 -2.987 0.000 0.3235 0.2402 1
388 389 -1.007 0.000 0.7704 0.6866 1
388 658 -71.028 0.000 0.4073 0.2603 1
388 703 0.000 0.000 0.5870 0.4995 1
388 704 -1.007 0.000 0.6829 0.5388 1
388 732 46.977 0.000 0.5516 0.3530 1
389 484 160.016 0.000 0.6081 0.3731 1
389 574 -8.078 0.000 0.3582 0.2808 1
389 587 29.975 0.000 0.4057 0.2690 1
389 597 59.951 0.000 0.2983 0.3240 1
389 658 -70.021 0.000 0.3195 0.2592 1
389 703 1.007 0.000 0.6892 0.6856 1
389 704 0.000 0.000 0.8088 0.6971 1
389 732 47.985 0.000 0.4724 0.4162 1
390 586 15.995 0.000 0.7961 0.6872 1
390 702 31.990 0.000 0.8720 0.6037 1
390 731 15.995 0.000 0.8119 0.6964 1
391 677 -268.037 0.000 0.3377 0.2232 1
391 814 -178.048 0.000 0.2764 0.1781 1
391 834 -208.058 0.000 0.3004 0.2149 1
392 393 -1.007 0.000 0.9466 0.7312 1
398 401 -450.277 0.000 0.9094 0.6778 1
403 423 255.091 0.000 0.2607 0.1812 1
403 554 239.000 0.000 0.3375 0.1812 1
404 509 286.084 0.000 0.2535 0.1016 1
404 563 146.094 0.000 0.2780 0.2252 1
404 575 30.011 0.000 0.6315 0.4800 1
404 578 2.016 0.000 0.4451 0.3097 1
404 834 132.079 0.000 0.5207 0.3159 1
404 835 132.079 0.000 0.4962 0.3065 1
404 836 132.079 0.000 0.4846 0.3065 1
405 576 30.011 0.000 0.4678 0.3093 1
408 409 -1.007 0.000 0.9376 0.6979 1
408 412 -233.128 0.000 0.8055 0.4680 1
408 642 41.003 0.000 0.9538 0.7216 1
409 412 -232.121 0.000 0.8498 0.5887 1
409 642 42.011 0.000 0.9415 0.6568 1
412 642 274.132 0.000 0.8094 0.4351 1
414 616 0.000 0.000 0.7505 0.5747 1
415 483 0.984 0.000 0.9399 0.8795 1
416 419 -44.026 0.000 0.3144 0.3273 1
416 486 -10.995 0.000 0.3766 0.3273 1
416 507 -42.011 0.000 0.6027 0.4352 1
416 567 -15.995 0.000 0.3427 0.2836 1
416 599 -12.002 0.000 0.3062 0.3273 1
417 418 18.011 0.000 0.2657 0.2242 1
417 486 -15.935 0.000 0.4800 0.4806 1
417 599 -16.943 0.000 0.7373 0.5579 1
417 619 -30.011 0.000 0.8311 0.4915 1
419 445 28.018 0.000 0.4370 0.4091 1
419 470 27.971 0.000 0.4053 0.3985 1
419 486 33.031 0.000 0.4834 0.4140 1
419 525 0.007 0.000 0.7090 0.5933 1
419 567 28.031 0.000 0.5634 0.4091 1
419 599 32.024 0.000 0.3901 0.4140 1
420 422 -21.982 0.000 0.6848 0.5049 1
420 524 12.984 0.000 0.4153 0.6507 1
421 422 177.046 0.000 0.5734 0.3139 1
421 423 21.982 0.000 0.5912 0.4142 1
423 554 -16.091 0.000 0.3769 0.3682 1
424 425 18.011 0.000 0.7587 0.7470 1
424 427 -21.982 0.000 0.3648 0.2880 1
424 428 36.021 0.000 0.4546 0.3947 1
424 482 112.052 0.000 0.5945 0.3512 1
424 535 85.053 0.000 0.3082 0.3147 1
424 573 -97.020 0.000 0.3201 0.2545 1
424 581 71.985 0.000 0.3427 0.2043 1
424 600 89.012 0.000 0.6352 0.4813 1
424 626 -21.970 0.000 0.3453 0.2572 1
425 428 18.010 0.000 0.6291 0.6250 1
425 581 53.974 0.000 0.3920 0.2444 1
425 600 71.001 0.000 0.5300 0.4217 1
428 529 34.075 0.000 0.3637 0.2979 1
430 695 24.021 0.000 0.5526 0.3444 1
434 582 -37.990 0.000 0.5619 0.4786 1
438 439 -1.007 0.000 0.6834 0.4622 1
438 696 14.016 0.000 0.5302 0.4625 1
438 763 -100.987 0.000 0.4167 0.2525 1
439 440 18.011 0.000 0.5622 0.4356 1
439 704 -63.959 0.000 0.2972 0.1894 1
445 470 -0.047 0.000 0.4346 0.3985 1
445 483 56.986 0.000 0.4263 0.3764 1
445 567 0.014 0.000 0.6019 0.4528 1
446 582 0.000 0.000 0.6971 0.5751 1
451 557 -0.063 0.000 0.7150 0.5360 1
454 509 133.053 0.000 0.6778 0.5844 1
454 521 -47.011 0.000 0.5188 0.4077 1
454 522 -29.000 0.000 0.6851 0.6500 1
454 523 -68.993 0.000 0.4347 0.2802 1
454 532 293.090 0.000 0.2693 0.2082 1
454 610 85.053 0.000 0.3235 0.2922 1
454 613 -209.063 0.000 0.4958 0.3135 1
454 614 -191.052 0.000 0.5730 0.4338 1
454 615 -231.045 0.000 0.4558 0.2802 1
454 645 117.079 0.000 0.6861 0.4397 1
454 649 39.032 0.000 0.4268 0.5398 1
454 654 -6.937 0.000 0.7303 0.5844 1
454 754 148.074 0.000 0.3677 0.3781 1
454 755 148.074 0.000 0.3317 0.3013 1
456 523 -47.011 0.000 0.3545 0.2210 1
462 464 21.982 0.000 0.9830 0.7420 1
469 470 18.011 0.000 0.5747 0.5196 1
469 471 -21.982 0.000 0.7000 0.6891 1
469 482 57.033 0.000 0.3244 0.2247 1
469 536 -20.905 0.000 0.4083 0.3870 1
469 553 1.991 0.000 0.2757 0.3176 1
470 567 0.061 0.000 0.6303 0.4804 1
470 599 4.053 0.000 0.3365 0.3650 1
470 640 -45.960 0.000 0.3306 0.2953 1
472 476 -2.015 0.000 0.2723 0.2598 1
472 797 51.043 0.000 0.5214 0.3074 1
473 476 -229.088 0.000 0.2738 0.3257 1
474 475 229.088 0.000 0.3324 0.3320 1
474 476 21.982 0.000 0.7742 0.5044 1
476 797 53.058 0.000 0.2820 0.1976 1
482 483 18.011 0.000 0.7483 0.6386 1
482 498 -337.046 0.000 0.3677 0.1886 1
482 528 -59.967 0.000 0.3276 0.3123 1
482 535 -27.000 0.000 0.4202 0.3276 1
482 536 -77.937 0.000 0.6378 0.5057 1
482 553 -55.042 0.000 0.3813 0.4076 1
482 566 -147.070 0.000 0.4761 0.3731 1
482 573 -209.072 0.000 0.5129 0.2545 1
482 581 -40.068 0.000 0.5479 0.5549 1
482 600 -23.041 0.000 0.5936 0.5339 1
482 626 -134.023 0.000 0.5518 0.4348 1
482 774 -234.053 0.000 0.3411 0.2058 1
482 784 -257.036 0.000 0.2514 0.1454 1
483 536 -95.948 0.000 0.4531 0.2564 1
484 502 15.995 0.000 0.2639 0.3840 1
484 508 15.995 0.000 0.2639 0.3840 1
484 566 -124.102 0.000 0.4113 0.2886 1
484 569 -10.021 0.000 0.4365 0.4188 1
484 574 -168.094 0.000 0.3198 0.1746 1
484 600 -0.072 0.000 0.5014 0.5170 1
484 608 -66.022 0.000 0.2944 0.3225 1
484 658 -230.037 0.000 0.3591 0.2023 1
484 704 -160.016 0.000 0.4776 0.2389 1
485 601 29.953 0.000 0.5422 0.4523 1
486 567 -5.000 0.000 0.5713 0.4278 1
486 599 -1.007 0.000 0.8602 0.8559 1
488 489 -279.085 0.000 0.4472 0.2939 1
488 490 -21.982 0.000 0.6282 0.6891 1
488 491 -257.103 0.000 0.7468 0.5964 1
489 490 257.103 0.000 0.7249 0.5381 1
489 491 21.982 0.000 0.8125 0.7599 1
490 491 -235.121 0.000 0.4416 0.3671 1
492 493 18.011 0.000 0.6690 0.4247 1
492 496 -374.121 0.000 0.7696 0.5503 1
492 509 50.016 0.000 0.3077 0.2792 1
492 610 2.016 0.000 0.7467 0.5941 1
492 649 -44.005 0.000 0.4527 0.3766 1
492 770 22.042 0.000 0.4247 0.2849 1
492 780 4.031 0.000 0.6130 0.5441 1
492 869 -286.266 0.000 0.2646 0.1729 1
493 496 -392.132 0.000 0.6564 0.4247 1
493 649 -62.016 0.000 0.6123 0.3497 1
493 654 -107.985 0.000 0.4899 0.3210 1
493 776 -1.980 0.000 0.2546 0.1739 1
493 780 -13.980 0.000 0.5307 0.3497 1
495 523 -130.048 0.000 0.5788 0.3206 1
495 611 -15.995 0.000 0.8466 0.6193 1
496 780 378.153 0.000 0.5763 0.4891 1
498 531 274.026 0.000 0.2996 0.2769 1
498 532 292.037 0.000 0.2579 0.2234 1
498 535 310.047 0.000 0.3239 0.2490 1
498 774 102.994 0.000 0.3186 0.2382 1
502 508 0.000 0.000 1.0000 1.0000 1
503 536 -61.960 0.000 0.6011 0.4938 1
509 521 -180.063 0.000 0.8215 0.6038 1
509 522 -162.052 0.000 0.9009 0.7617 1
509 531 142.027 0.000 0.3803 0.3339 1
509 532 160.038 0.000 0.4306 0.3847 1
509 575 -256.074 0.000 0.3438 0.2083 1
509 610 -47.999 0.000 0.4769 0.4560 1
509 611 -87.993 0.000 0.3927 0.2886 1
509 613 -342.116 0.000 0.8217 0.6347 1
509 614 -324.105 0.000 0.8635 0.6917 1
509 645 -15.974 0.000 0.3103 0.4318 1
509 649 -94.021 0.000 0.5248 0.5625 1
509 654 -139.990 0.000 0.4220 0.5957 1
510 511 18.011 0.000 0.8634 0.7583 1
510 512 -21.982 0.000 0.6813 0.4684 1
510 536 -22.895 0.000 0.2630 0.2525 1
512 555 0.000 0.000 0.3455 0.3260 1
514 515 -1.007 0.000 0.9912 0.9104 1
514 518 -247.144 0.000 0.8369 0.6667 1
515 518 -246.137 0.000 0.8402 0.6961 1
516 517 246.137 0.000 0.6465 0.4300 1
516 518 21.982 0.000 0.7139 0.4900 1
516 520 -15.974 0.000 0.9063 0.5097 1
518 520 -37.956 0.000 0.6701 0.4433 1
521 522 18.011 0.000 0.8675 0.6457 1
521 532 340.101 0.000 0.3125 0.2422 1
521 613 -162.053 0.000 0.8249 0.5553 1
521 614 -144.042 0.000 0.8259 0.6052 1
522 532 322.090 0.000 0.3472 0.3051 1
522 613 -180.064 0.000 0.9091 0.7615 1
522 614 -162.053 0.000 0.9341 0.8056 1
522 615 -202.046 0.000 0.3369 0.2743 1
522 654 22.062 0.000 0.3714 0.6471 1
523 611 114.053 0.000 0.5588 0.3206 1
523 615 -162.053 0.000 0.5605 0.3772 1
524 528 -14.963 0.000 0.2699 0.3630 1
524 536 -32.934 0.000 0.3114 0.3501 1
524 553 -10.038 0.000 0.5195 0.5575 1
524 617 43.042 0.000 0.3530 0.4442 1
524 625 -36.915 0.000 0.8060 0.6224 1
528 529 18.011 0.000 0.6557 0.5569 1
528 536 -17.970 0.000 0.5084 0.4721 1
528 617 58.005 0.000 0.5723 0.4311 1
529 617 39.994 0.000 0.4636 0.3388 1
531 532 18.011 0.000 0.7849 0.7786 1
531 535 36.021 0.000 0.8366 0.7675 1
531 757 -138.011 0.000 0.3390 0.2792 1
531 815 -266.131 0.000 0.3717 0.2519 1
532 535 18.010 0.000 0.8066 0.7482 1
532 562 -284.033 0.000 0.3187 0.2527 1
532 563 -300.028 0.000 0.2568 0.2844 1
532 590 -258.017 0.000 0.3791 0.2929 1
532 604 -80.002 0.000 0.2692 0.2689 1
532 754 -145.017 0.000 0.2591 0.2691 1
532 755 -145.017 0.000 0.2620 0.2746 1
532 757 -156.022 0.000 0.3024 0.2565 1
535 600 3.959 0.000 0.2948 0.2788 1
535 604 -98.012 0.000 0.3988 0.3937 1
535 626 -107.023 0.000 0.3472 0.3276 1
536 553 22.895 0.000 0.4996 0.4558 1
536 581 37.870 0.000 0.4103 0.4110 1
536 617 75.976 0.000 0.6116 0.4409 1
537 566 -58.007 0.000 0.4903 0.3678 1
537 600 66.022 0.000 0.5327 0.4214 1
540 589 -39.022 0.000 0.9080 0.6378 1
540 631 -0.011 0.000 0.6800 0.5774 1
548 726 305.144 0.000 0.3184 0.2951 1
548 727 304.137 0.000 0.3519 0.3382 1
550 658 -252.006 0.000 0.5848 0.2558 1
550 690 -41.975 0.000 0.7091 0.5935 1
552 556 15.997 0.000 0.7218 0.4688 1
552 779 -176.030 0.000 0.3851 0.3280 1
553 581 14.975 0.000 0.3394 0.3659 1
556 772 -176.032 0.000 0.6503 0.5118 1
559 602 -27.024 0.000 0.5070 0.4154 1
559 603 -28.031 0.000 0.6599 0.4154 1
561 645 92.026 0.000 0.9404 0.5661 1
561 650 31.990 0.000 0.8093 0.5080 1
561 654 -31.990 0.000 0.8931 0.4446 1
561 673 0.000 0.000 0.9691 0.6500 1
561 719 -14.016 0.000 0.9154 0.5637 1
561 736 -13.008 0.000 0.8301 0.4416 1
561 806 -13.979 0.000 0.9672 0.6500 1
561 807 -13.979 0.000 0.9859 0.7976 1
561 808 -13.979 0.000 0.8875 0.5098 1
561 809 -13.979 0.000 0.9655 0.6500 1
561 810 -13.979 0.000 0.9638 0.6093 1
561 848 -93.936 0.000 0.7692 0.5118 1
562 573 119.970 0.000 0.2955 0.2537 1
562 590 26.016 0.000 0.7240 0.5265 1
562 591 4.034 0.000 0.5177 0.4237 1
562 604 204.031 0.000 0.6031 0.4235 1
562 715 11.964 0.000 0.2818 0.2076 1
563 565 -21.982 0.000 0.7024 0.3926 1
563 575 -116.084 0.000 0.4067 0.3451 1
563 578 -144.079 0.000 0.4273 0.3163 1
563 839 -29.974 0.000 0.7692 0.4255 1
566 573 -62.002 0.000 0.4660 0.3643 1
566 574 -43.992 0.000 0.2783 0.2557 1
566 600 124.029 0.000 0.6345 0.4959 1
566 608 58.080 0.000 0.2885 0.2886 1
567 599 3.993 0.000 0.5057 0.4314 1
567 640 -46.021 0.000 0.4629 0.2953 1
569 597 -90.045 0.000 0.6012 0.3666 1
570 631 -79.052 0.000 0.3344 0.3632 1
573 574 18.010 0.000 0.2604 0.2691 1
573 591 -115.936 0.000 0.2659 0.1687 1
573 629 111.071 0.000 0.2583 0.2039 1
573 784 -47.964 0.000 0.2883 0.2740 1
574 592 173.073 0.000 0.3589 0.1592 1
574 597 68.028 0.000 0.5704 0.3639 1
574 704 8.078 0.000 0.2576 0.2162 1
575 578 -27.995 0.000 0.5738 0.3264 1
575 813 132.079 0.000 0.7013 0.5165 1
575 814 132.079 0.000 0.3859 0.2445 1
575 835 102.068 0.000 0.2817 0.3125 1
575 836 102.068 0.000 0.2975 0.3357 1
578 830 132.079 0.000 0.8600 0.4990 1
578 831 132.079 0.000 0.8638 0.5538 1
581 600 17.027 0.000 0.6259 0.5052 1
586 587 18.011 0.000 0.5157 0.4022 1
586 702 15.995 0.000 0.4824 0.3194 1
586 731 0.000 0.000 0.9970 0.9722 1
586 776 -68.011 0.000 0.2855 0.2923 1
586 783 -85.037 0.000 0.4783 0.3684 1
586 799 -128.047 0.000 0.2506 0.1691 1
587 597 29.976 0.000 0.3130 0.2898 1
587 704 -29.975 0.000 0.4434 0.2625 1
587 731 -18.011 0.000 0.4993 0.4082 1
587 799 -146.058 0.000 0.2914 0.2048 1
589 631 39.011 0.000 0.6815 0.6276 1
590 591 -21.982 0.000 0.3655 0.3599 1
590 604 178.015 0.000 0.5034 0.3711 1
590 654 -42.011 0.000 0.4482 0.1910 1
590 715 -14.052 0.000 0.4221 0.3888 1
590 745 -136.234 0.000 0.2524 0.1676 1
590 832 -55.990 0.000 0.4779 0.2273 1
590 833 -55.990 0.000 0.4654 0.2425 1
591 604 199.997 0.000 0.3408 0.3818 1
592 656 -48.984 0.000 0.4099 0.3610 1
593 596 21.982 0.000 0.9492 0.8051 1
597 608 34.044 0.000 0.4369 0.3405 1
597 666 -42.049 0.000 0.4474 0.3516 1
597 691 35.003 0.000 0.3317 0.3719 1
597 704 -59.951 0.000 0.2545 0.2850 1
597 732 -11.966 0.000 0.2852 0.3140 1
597 823 -222.113 0.000 0.3359 0.1894 1
598 658 -258.032 0.000 0.3803 0.2882 1
598 732 -140.027 0.000 0.3015 0.3413 1
599 640 -50.013 0.000 0.2982 0.2953 1
600 608 -65.950 0.000 0.3766 0.3225 1
600 626 -110.982 0.000 0.3894 0.4155 1
602 603 -1.007 0.000 0.7224 0.4955 1
604 605 18.011 0.000 0.7228 0.6415 1
604 608 36.021 0.000 0.6301 0.5157 1
605 608 18.010 0.000 0.4795 0.3407 1
605 626 -27.023 0.000 0.6014 0.4509 1
610 611 -39.993 0.000 0.5306 0.4115 1
610 645 32.026 0.000 0.3781 0.2288 1
610 649 -46.021 0.000 0.4577 0.4182 1
610 672 72.003 0.000 0.3560 0.4777 1
610 696 149.044 0.000 0.4818 0.4532 1
610 697 148.037 0.000 0.2832 0.2580 1
610 698 166.048 0.000 0.7161 0.4681 1
610 700 -76.032 0.000 0.3874 0.2976 1
610 736 -73.009 0.000 0.4199 0.3994 1
610 737 -74.016 0.000 0.2849 0.2574 1
613 614 18.011 0.000 0.9253 0.7780 1
619 620 18.011 0.000 0.3559 0.3353 1
619 637 -14.963 0.000 0.8934 0.5740 1
619 666 -117.046 0.000 0.3003 0.2949 1
619 697 -56.974 0.000 0.2538 0.3770 1
626 630 -253.081 0.000 0.6097 0.4177 1
626 774 -100.030 0.000 0.2922 0.2058 1
629 751 -68.025 0.000 0.3287 0.4225 1
629 754 -92.025 0.000 0.3310 0.2728 1
629 755 -92.025 0.000 0.2596 0.2796 1
629 774 -136.051 0.000 0.3459 0.2957 1
629 784 -159.034 0.000 0.6546 0.3953 1
631 634 -258.096 0.000 0.6997 0.3872 1
635 636 -21.982 0.000 0.3418 0.4249 1
635 678 -136.110 0.000 0.6220 0.4144 1
635 867 176.032 0.000 0.9243 0.7576 1
635 868 176.032 0.000 0.9635 0.8714 1
635 869 162.016 0.000 0.3019 0.2889 1
636 762 508.340 0.000 0.5112 0.2145 1
636 801 414.296 0.000 0.6138 0.1888 1
636 802 414.296 0.000 0.5857 0.1888 1
636 803 414.296 0.000 0.6154 0.1816 1
636 832 366.311 0.000 0.6050 0.1888 1
636 833 366.311 0.000 0.5725 0.1888 1
636 838 358.421 0.000 0.3729 0.2145 1
636 839 350.316 0.000 0.6107 0.2093 1
636 841 338.134 0.000 0.3105 0.1694 1
636 868 198.014 0.000 0.2580 0.2753 1
645 649 -78.047 0.000 0.4092 0.4457 1
645 650 -60.036 0.000 0.8132 0.5080 1
645 654 -124.016 0.000 0.9187 0.5291 1
645 715 -96.058 0.000 0.3023 0.1408 1
645 736 -105.035 0.000 0.8250 0.3998 1
645 737 -106.042 0.000 0.3657 0.3386 1
649 650 18.011 0.000 0.8105 0.4509 1
649 654 -45.969 0.000 0.4010 0.4709 1
650 715 -36.022 0.000 0.2828 0.1908 1
654 673 31.990 0.000 0.8988 0.4245 1
654 715 27.959 0.000 0.2852 0.1349 1
654 719 17.974 0.000 0.8571 0.4648 1
654 736 18.981 0.000 0.7741 0.3998 1
654 832 -13.979 0.000 0.9136 0.5820 1
654 833 -13.979 0.000 0.9232 0.7146 1
656 662 -82.005 0.000 0.7968 0.7548 1
658 662 104.026 0.000 0.5423 0.2664 1
658 690 210.032 0.000 0.5639 0.2680 1
658 705 40.979 0.000 0.5579 0.2790 1
658 732 118.006 0.000 0.5929 0.4152 1
661 662 -1.007 0.000 0.9261 0.6895 1
665 666 18.011 0.000 0.8156 0.5743 1
665 670 -302.152 0.000 0.7977 0.5743 1
665 799 -115.975 0.000 0.4574 0.2402 1
666 670 -320.163 0.000 0.9128 0.8379 1
666 702 10.057 0.000 0.6313 0.3875 1
666 812 -163.061 0.000 0.3399 0.2986 1
670 812 157.102 0.000 0.3025 0.2899 1
672 696 77.041 0.000 0.5672 0.4636 1
672 698 94.045 0.000 0.4146 0.4143 1
672 799 -118.025 0.000 0.2762 0.2648 1
673 719 -14.016 0.000 0.9239 0.5344 1
673 736 -13.008 0.000 0.8257 0.3518 1
673 806 -13.979 0.000 0.9892 0.8136 1
673 807 -13.979 0.000 0.9742 0.7173 1
673 808 -13.979 0.000 0.8798 0.4370 1
673 809 -13.979 0.000 0.9907 0.8022 1
673 810 -13.979 0.000 0.9927 0.8747 1
673 848 -93.936 0.000 0.7642 0.4467 1
678 867 312.142 0.000 0.5996 0.3788 1
678 868 312.142 0.000 0.6236 0.4314 1
678 869 298.126 0.000 0.4526 0.4260 1
681 692 0.001 0.000 1.0000 1.0000 1
682 683 18.011 0.000 0.6303 0.4789 1
689 743 -338.149 0.000 0.2713 0.1781 1
690 705 -169.053 0.000 0.6326 0.4265 1
696 697 -1.007 0.000 0.7070 0.6088 1
696 698 17.004 0.000 0.6438 0.4532 1
696 700 -225.076 0.000 0.6107 0.4858 1
697 698 18.011 0.000 0.2550 0.1778 1
697 819 -237.037 0.000 0.5089 0.4557 1
698 700 -242.080 0.000 0.4856 0.2976 1
702 715 -162.053 0.000 0.6901 0.2993 1
702 731 -15.995 0.000 0.4628 0.3209 1
703 704 -1.007 0.000 0.7115 0.6863 1
703 732 46.977 0.000 0.3704 0.2729 1
704 732 47.985 0.000 0.3658 0.2694 1
709 710 372.121 0.000 0.4788 0.2890 1
715 799 18.011 0.000 0.3524 0.1978 1
715 815 -12.073 0.000 0.2575 0.2747 1
715 824 -28.068 0.000 0.3024 0.2064 1
718 719 -1.007 0.000 0.9739 0.8260 1
719 736 1.007 0.000 0.7894 0.4336 1
719 818 -13.979 0.000 0.8694 0.4395 1
721 738 0.000 0.000 0.8118 0.4611 1
726 727 -1.007 0.000 0.9022 0.7663 1
731 776 -68.011 0.000 0.2819 0.2923 1
731 783 -85.037 0.000 0.4679 0.3706 1
733 734 -1.007 0.000 0.9463 0.8782 1
733 735 17.004 0.000 0.4529 0.4664 1
734 735 18.011 0.000 0.7395 0.6265 1
734 857 -163.037 0.000 0.3305 0.3546 1
735 857 -181.048 0.000 0.2551 0.1966 1
736 737 -1.007 0.000 0.4742 0.4976 1
737 814 -1.979 0.000 0.2688 0.2554 1
737 818 -13.979 0.000 0.2929 0.1834 1
737 819 -14.984 0.000 0.2975 0.2978 1
748 749 -14.016 0.000 0.8003 0.4934 1
750 753 -32.005 0.000 0.5595 0.4205 1
750 756 -45.984 0.000 0.5801 0.4695 1
750 761 -62.015 0.000 0.8013 0.6666 1
750 765 -74.052 0.000 0.3665 0.2959 1
750 768 -78.010 0.000 0.6862 0.5420 1
750 769 -78.011 0.000 0.6319 0.5073 1
750 777 -94.021 0.000 0.5123 0.4402 1
750 783 -106.005 0.000 0.5827 0.4700 1
750 785 -118.006 0.000 0.5385 0.5461 1
750 786 -120.017 0.000 0.4376 0.4099 1
750 787 -120.021 0.000 0.4108 0.4234 1
750 790 -130.078 0.000 0.2924 0.2969 1
750 795 -135.000 0.000 0.2550 0.2049 1
750 800 -152.062 0.000 0.4655 0.4317 1
750 805 -166.078 0.000 0.4486 0.3595 1
750 823 -195.094 0.000 0.3156 0.1909 1
750 837 -210.105 0.000 0.4549 0.2624 1
750 843 -242.109 0.000 0.2774 0.2635 1
750 846 -242.203 0.000 0.4395 0.2456 1
750 861 -328.094 0.000 0.5389 0.4013 1
751 754 -24.000 0.000 0.7506 0.6483 1
751 755 -24.000 0.000 0.8627 0.6615 1
751 757 -35.005 0.000 0.6386 0.5271 1
751 758 -42.011 0.000 0.8369 0.7398 1
751 759 -44.026 0.000 0.3807 0.3731 1
751 760 -44.026 0.000 0.2837 0.2823 1
751 761 -46.042 0.000 0.3264 0.3843 1
751 764 -53.063 0.000 0.7160 0.4199 1
751 771 -67.042 0.000 0.7901 0.4918 1
751 772 -67.042 0.000 0.4842 0.3269 1
751 774 -68.026 0.000 0.6590 0.6328 1
751 775 -70.990 0.000 0.4413 0.3786 1
751 790 -114.104 0.000 0.3151 0.3405 1
751 793 -119.026 0.000 0.7829 0.5415 1
751 794 -119.026 0.000 0.7909 0.5605 1
751 795 -119.026 0.000 0.7963 0.5589 1
751 796 -119.026 0.000 0.7354 0.4849 1
751 797 -120.034 0.000 0.4159 0.3772 1
751 799 -133.042 0.000 0.3544 0.2822 1
751 802 -145.005 0.000 0.8438 0.6536 1
751 804 -146.110 0.000 0.2839 0.2794 1
751 808 -161.000 0.000 0.8448 0.6643 1
751 813 -163.016 0.000 0.7249 0.4725 1
751 815 -163.125 0.000 0.5170 0.3757 1
751 820 -176.995 0.000 0.7574 0.4372 1
751 822 -176.995 0.000 0.8235 0.6241 1
751 824 -179.120 0.000 0.5283 0.2898 1
751 828 -189.141 0.000 0.4939 0.3813 1
751 831 -191.011 0.000 0.7122 0.4199 1
751 833 -192.990 0.000 0.7967 0.5507 1
751 835 -193.026 0.000 0.6365 0.3365 1
751 836 -193.026 0.000 0.6318 0.3586 1
751 839 -208.985 0.000 0.7319 0.3889 1
751 840 -215.156 0.000 0.4097 0.3298 1
751 849 -240.957 0.000 0.4192 0.2301 1
751 850 -253.157 0.000 0.4227 0.2547 1
751 851 -259.073 0.000 0.3605 0.1525 1
751 861 -312.121 0.000 0.3097 0.3257 1
751 870 -541.737 0.000 0.4081 0.1896 1
751 871 -667.634 0.000 0.4043 0.1878 1
752 764 -39.084 0.000 0.8857 0.4916 1
752 770 -53.015 0.000 0.9713 0.6430 1
752 771 -53.063 0.000 0.9448 0.5281 1
752 792 -105.010 0.000 0.9771 0.6868 1
752 842 -210.983 0.000 0.5878 0.3046 1
753 756 -13.979 0.000 0.6812 0.4855 1
753 759 -27.995 0.000 0.4834 0.5348 1
753 760 -27.995 0.000 0.3928 0.2800 1
753 761 -30.010 0.000 0.4442 0.3911 1
753 765 -42.047 0.000 0.5717 0.5067 1
753 768 -46.005 0.000 0.4627 0.4448 1
753 769 -46.005 0.000 0.4151 0.4623 1
753 777 -62.016 0.000 0.7490 0.6623 1
753 783 -74.000 0.000 0.3732 0.3373 1
753 785 -86.000 0.000 0.3850 0.4024 1
753 786 -88.012 0.000 0.2589 0.2527 1
753 787 -88.016 0.000 0.3018 0.2813 1
753 790 -98.073 0.000 0.3828 0.3306 1
753 797 -104.003 0.000 0.2576 0.2839 1
753 800 -120.057 0.000 0.4944 0.4569 1
753 805 -134.073 0.000 0.4938 0.4033 1
753 808 -144.969 0.000 0.2531 0.2698 1
753 823 -163.088 0.000 0.3344 0.2249 1
753 828 -173.109 0.000 0.2999 0.2495 1
753 837 -178.099 0.000 0.4870 0.3262 1
753 840 -199.125 0.000 0.3407 0.2856 1
753 843 -210.104 0.000 0.2985 0.2589 1
753 845 -210.162 0.000 0.3058 0.2259 1
753 861 -296.089 0.000 0.4416 0.2719 1
754 755 0.000 0.000 0.7241 0.6591 1
754 757 -11.005 0.000 0.7455 0.6703 1
754 758 -18.011 0.000 0.5201 0.4248 1
754 764 -29.063 0.000 0.4718 0.2927 1
754 771 -43.042 0.000 0.5331 0.3593 1
754 772 -43.042 0.000 0.4637 0.3593 1
754 774 -44.026 0.000 0.6426 0.6216 1
754 775 -46.990 0.000 0.2523 0.2405 1
754 776 -49.005 0.000 0.3737 0.2846 1
754 784 -67.009 0.000 0.3190 0.3348 1
754 793 -95.026 0.000 0.6086 0.5058 1
754 794 -95.026 0.000 0.6904 0.5448 1
754 795 -95.026 0.000 0.6115 0.5093 1
754 796 -95.026 0.000 0.7318 0.5751 1
754 797 -96.034 0.000 0.2591 0.2405 1
754 799 -109.042 0.000 0.4734 0.3751 1
754 802 -121.005 0.000 0.5408 0.4765 1
754 808 -137.000 0.000 0.5260 0.4248 1
754 813 -139.016 0.000 0.5363 0.4559 1
754 815 -139.125 0.000 0.5260 0.3502 1
754 822 -152.995 0.000 0.5183 0.4351 1
754 824 -155.120 0.000 0.5188 0.3498 1
754 828 -165.141 0.000 0.3079 0.2405 1
754 831 -167.011 0.000 0.4368 0.2405 1
754 833 -168.990 0.000 0.4768 0.2405 1
754 835 -169.026 0.000 0.5478 0.3894 1
754 836 -169.026 0.000 0.5522 0.3842 1
754 840 -191.156 0.000 0.2542 0.2405 1
754 870 -517.737 0.000 0.2664 0.1476 1
754 871 -643.634 0.000 0.2664 0.1489 1
755 757 -11.005 0.000 0.5957 0.5679 1
755 758 -18.011 0.000 0.7603 0.4967 1
755 759 -20.026 0.000 0.3455 0.3230 1
755 760 -20.026 0.000 0.2727 0.2823 1
755 764 -29.063 0.000 0.7123 0.3637 1
755 771 -43.042 0.000 0.7883 0.4515 1
755 772 -43.042 0.000 0.5334 0.3872 1
755 774 -44.026 0.000 0.5508 0.5681 1
755 775 -46.990 0.000 0.3915 0.3172 1
755 776 -49.005 0.000 0.2544 0.2710 1
755 790 -90.104 0.000 0.2585 0.2456 1
755 793 -95.026 0.000 0.6892 0.4684 1
755 794 -95.026 0.000 0.7167 0.5301 1
755 795 -95.026 0.000 0.7055 0.4835 1
755 796 -95.026 0.000 0.6429 0.4403 1
755 797 -96.034 0.000 0.3925 0.3772 1
755 799 -109.042 0.000 0.2973 0.2492 1
755 802 -121.005 0.000 0.7898 0.5386 1
755 804 -122.110 0.000 0.2697 0.2794 1
755 808 -137.000 0.000 0.7831 0.5386 1
755 813 -139.016 0.000 0.6665 0.4317 1
755 815 -139.125 0.000 0.4328 0.3184 1
755 820 -152.995 0.000 0.7301 0.3449 1
755 822 -152.995 0.000 0.7795 0.4976 1
755 824 -155.120 0.000 0.4913 0.2884 1
755 828 -165.141 0.000 0.4659 0.3813 1
755 831 -167.011 0.000 0.6851 0.3218 1
755 833 -168.990 0.000 0.7496 0.3861 1
755 835 -169.026 0.000 0.6170 0.3661 1
755 836 -169.026 0.000 0.6148 0.3902 1
755 840 -191.156 0.000 0.3852 0.3298 1
755 849 -216.957 0.000 0.4021 0.2301 1
755 850 -229.157 0.000 0.3727 0.2093 1
755 851 -235.073 0.000 0.3457 0.1525 1
755 870 -517.737 0.000 0.3832 0.1757 1
755 871 -643.634 0.000 0.3754 0.1709 1
756 759 -14.016 0.000 0.7478 0.6158 1
756 760 -14.016 0.000 0.6987 0.5185 1
756 761 -16.031 0.000 0.5600 0.5725 1
756 765 -28.068 0.000 0.7102 0.5589 1
756 767 -31.990 0.000 0.7374 0.4942 1
756 768 -32.026 0.000 0.6124 0.5777 1
756 769 -32.026 0.000 0.5419 0.5311 1
756 777 -48.036 0.000 0.8682 0.6240 1
756 783 -60.021 0.000 0.7691 0.6114 1
756 785 -72.021 0.000 0.7155 0.7274 1
756 786 -74.032 0.000 0.4605 0.4514 1
756 787 -74.037 0.000 0.3467 0.3782 1
756 790 -84.094 0.000 0.4670 0.4044 1
756 791 -86.037 0.000 0.3452 0.3200 1
756 798 -100.052 0.000 0.3281 0.2933 1
756 800 -106.078 0.000 0.3644 0.3885 1
756 805 -120.094 0.000 0.3478 0.3187 1
756 837 -164.120 0.000 0.6963 0.3806 1
756 843 -196.125 0.000 0.2765 0.2595 1
756 844 -196.182 0.000 0.6384 0.3696 1
756 845 -196.182 0.000 0.5856 0.3316 1
756 846 -196.219 0.000 0.4510 0.2936 1
756 861 -282.110 0.000 0.3924 0.3393 1
756 870 -511.727 0.000 0.2717 0.0973 1
757 758 -7.006 0.000 0.4243 0.3528 1
757 764 -18.058 0.000 0.3355 0.1875 1
757 771 -32.037 0.000 0.3776 0.2285 1
757 772 -32.037 0.000 0.2567 0.1875 1
757 774 -33.021 0.000 0.5396 0.5121 1
757 776 -38.000 0.000 0.4564 0.3977 1
757 792 -83.985 0.000 0.3492 0.2112 1
757 793 -84.021 0.000 0.5043 0.4975 1
757 794 -84.021 0.000 0.6258 0.5901 1
757 795 -84.021 0.000 0.5101 0.5102 1
757 796 -84.021 0.000 0.6115 0.5310 1
757 797 -85.029 0.000 0.2682 0.2285 1
757 799 -98.037 0.000 0.4502 0.3793 1
757 802 -110.000 0.000 0.4200 0.4091 1
757 808 -125.995 0.000 0.4258 0.3528 1
757 813 -128.011 0.000 0.4241 0.4398 1
757 815 -128.120 0.000 0.6162 0.4859 1
757 820 -141.990 0.000 0.3358 0.1893 1
757 822 -141.990 0.000 0.4102 0.2913 1
757 824 -144.115 0.000 0.4223 0.3238 1
757 828 -154.136 0.000 0.3207 0.2285 1
757 831 -156.006 0.000 0.3175 0.1875 1
757 833 -157.985 0.000 0.3901 0.2285 1
757 834 -158.022 0.000 0.2794 0.2054 1
757 835 -158.022 0.000 0.4299 0.3557 1
757 836 -158.022 0.000 0.4860 0.4157 1
757 840 -180.151 0.000 0.2823 0.2285 1
758 759 -2.016 0.000 0.4302 0.4486 1
758 760 -2.016 0.000 0.3029 0.2885 1
758 761 -4.031 0.000 0.3641 0.4499 1
758 764 -11.052 0.000 0.8225 0.5275 1
758 771 -25.032 0.000 0.8942 0.6908 1
758 772 -25.032 0.000 0.5417 0.3469 1
758 774 -26.016 0.000 0.3896 0.3578 1
758 775 -28.979 0.000 0.4720 0.3786 1
758 790 -72.094 0.000 0.3451 0.3828 1
758 793 -77.015 0.000 0.7669 0.5132 1
758 794 -77.015 0.000 0.6921 0.4688 1
758 795 -77.015 0.000 0.7784 0.5202 1
758 796 -77.015 0.000 0.6463 0.4104 1
758 797 -78.024 0.000 0.4632 0.4887 1
758 802 -102.995 0.000 0.9203 0.7147 1
758 804 -104.099 0.000 0.3105 0.3160 1
758 808 -118.990 0.000 0.9248 0.7486 1
758 813 -121.005 0.000 0.7496 0.4673 1
758 815 -121.114 0.000 0.3440 0.2148 1
758 820 -134.984 0.000 0.8569 0.5215 1
758 822 -134.984 0.000 0.9224 0.7328 1
758 824 -137.109 0.000 0.4434 0.1912 1
758 828 -147.130 0.000 0.5308 0.4432 1
758 831 -149.000 0.000 0.8077 0.4790 1
758 833 -150.979 0.000 0.8993 0.6235 1
758 834 -151.016 0.000 0.6786 0.3261 1
758 835 -151.016 0.000 0.5895 0.2528 1
758 836 -151.016 0.000 0.5793 0.2762 1
758 839 -166.974 0.000 0.8349 0.4493 1
758 840 -173.146 0.000 0.4363 0.3919 1
758 849 -198.946 0.000 0.4431 0.2301 1
758 850 -211.146 0.000 0.4642 0.2788 1
758 851 -217.063 0.000 0.4175 0.1636 1
758 861 -270.110 0.000 0.3492 0.3981 1
758 870 -499.727 0.000 0.4103 0.1662 1
758 871 -625.623 0.000 0.4042 0.1607 1
759 760 0.000 0.000 0.9649 0.8856 1
759 761 -2.015 0.000 0.3201 0.4784 1
759 763 -8.953 0.000 0.3851 0.2807 1
759 764 -9.037 0.000 0.3652 0.2943 1
759 765 -14.052 0.000 0.6044 0.4991 1
759 767 -17.974 0.000 0.6265 0.3995 1
759 768 -18.010 0.000 0.7844 0.5638 1
759 769 -18.011 0.000 0.7968 0.5535 1
759 771 -23.016 0.000 0.4095 0.3985 1
759 777 -34.021 0.000 0.7682 0.6288 1
759 783 -46.005 0.000 0.4434 0.5922 1
759 785 -58.006 0.000 0.6298 0.6778 1
759 786 -60.017 0.000 0.7879 0.7477 1
759 787 -60.021 0.000 0.8638 0.7305 1
759 789 -65.027 0.000 0.3918 0.3373 1
759 790 -70.078 0.000 0.5989 0.7871 1
759 791 -72.021 0.000 0.3731 0.3200 1
759 793 -75.000 0.000 0.3975 0.4784 1
759 794 -75.000 0.000 0.3573 0.4189 1
759 795 -75.000 0.000 0.3993 0.4784 1
759 796 -75.000 0.000 0.3399 0.3888 1
759 797 -76.008 0.000 0.2636 0.3985 1
759 798 -86.037 0.000 0.3622 0.2933 1
759 802 -100.979 0.000 0.4177 0.4486 1
759 808 -116.974 0.000 0.4356 0.4486 1
759 813 -118.990 0.000 0.3575 0.4398 1
759 816 -120.021 0.000 0.3904 0.4800 1
759 820 -132.969 0.000 0.3777 0.3472 1
759 822 -132.969 0.000 0.4359 0.4486 1
759 828 -145.114 0.000 0.2948 0.3562 1
759 831 -146.984 0.000 0.3488 0.2610 1
759 833 -148.964 0.000 0.4250 0.4486 1
759 835 -149.000 0.000 0.2654 0.2165 1
759 836 -149.000 0.000 0.2642 0.2364 1
759 837 -150.105 0.000 0.6066 0.3806 1
759 839 -164.959 0.000 0.3587 0.2446 1
759 840 -171.130 0.000 0.2547 0.3562 1
759 843 -182.109 0.000 0.2572 0.4220 1
759 844 -182.167 0.000 0.8032 0.5106 1
759 845 -182.167 0.000 0.6922 0.4035 1
759 846 -182.203 0.000 0.3381 0.2936 1
759 870 -497.711 0.000 0.4180 0.2138 1
759 871 -623.608 0.000 0.2923 0.1688 1
760 763 -8.953 0.000 0.3104 0.2867 1
760 764 -9.037 0.000 0.2824 0.2412 1
760 765 -14.052 0.000 0.5696 0.3167 1
760 768 -18.010 0.000 0.7660 0.4248 1
760 769 -18.011 0.000 0.8034 0.4541 1
760 771 -23.016 0.000 0.3143 0.3080 1
760 777 -34.021 0.000 0.7274 0.4655 1
760 783 -46.005 0.000 0.4080 0.5086 1
760 785 -58.006 0.000 0.6193 0.6255 1
760 786 -60.017 0.000 0.8026 0.7006 1
760 787 -60.021 0.000 0.8629 0.6923 1
760 789 -65.027 0.000 0.3614 0.3373 1
760 790 -70.078 0.000 0.5541 0.6499 1
760 791 -72.021 0.000 0.3979 0.3200 1
760 793 -75.000 0.000 0.2840 0.3346 1
760 794 -75.000 0.000 0.2648 0.3346 1
760 795 -75.000 0.000 0.2832 0.3346 1
760 796 -75.000 0.000 0.2543 0.3237 1
760 798 -86.037 0.000 0.3867 0.2933 1
760 802 -100.979 0.000 0.3054 0.2885 1
760 808 -116.974 0.000 0.3084 0.2885 1
760 813 -118.990 0.000 0.2527 0.3094 1
760 816 -120.021 0.000 0.4295 0.6127 1
760 820 -132.969 0.000 0.2964 0.3086 1
760 822 -132.969 0.000 0.3151 0.2885 1
760 831 -146.984 0.000 0.2720 0.2142 1
760 833 -148.964 0.000 0.3108 0.2885 1
760 837 -150.105 0.000 0.6123 0.3337 1
760 844 -182.167 0.000 0.8518 0.5348 1
760 845 -182.167 0.000 0.7272 0.4035 1
760 870 -497.711 0.000 0.3732 0.1784 1
761 765 -12.037 0.000 0.3339 0.4484 1
761 768 -15.995 0.000 0.8820 0.7084 1
761 769 -15.995 0.000 0.8082 0.5931 1
761 771 -21.000 0.000 0.2534 0.3011 1
761 775 -24.948 0.000 0.2653 0.4097 1
761 777 -32.005 0.000 0.5428 0.5723 1
761 783 -43.990 0.000 0.7172 0.5627 1
761 785 -55.990 0.000 0.6693 0.5766 1
761 786 -58.001 0.000 0.5658 0.4792 1
761 787 -58.006 0.000 0.4426 0.4669 1
761 790 -68.063 0.000 0.3058 0.4549 1
761 793 -72.984 0.000 0.3442 0.4362 1
761 794 -72.984 0.000 0.2648 0.3011 1
761 795 -72.984 0.000 0.3487 0.4423 1
761 796 -72.984 0.000 0.2598 0.3035 1
761 797 -73.993 0.000 0.2522 0.3011 1
761 800 -90.047 0.000 0.4453 0.5727 1
761 802 -98.963 0.000 0.3084 0.4499 1
761 805 -104.062 0.000 0.4296 0.4768 1
761 808 -114.958 0.000 0.3630 0.4499 1
761 813 -116.974 0.000 0.3196 0.4419 1
761 822 -130.953 0.000 0.3383 0.4499 1
761 823 -133.078 0.000 0.2672 0.2510 1
761 828 -143.099 0.000 0.2599 0.2355 1
761 833 -146.948 0.000 0.3155 0.4499 1
761 837 -148.089 0.000 0.4836 0.2732 1
761 843 -180.094 0.000 0.2645 0.3359 1
761 845 -180.151 0.000 0.3145 0.2228 1
761 846 -180.188 0.000 0.5055 0.2371 1
761 847 -182.204 0.000 0.2886 0.1683 1
761 850 -207.115 0.000 0.3972 0.3033 1
761 861 -266.079 0.000 0.4583 0.4728 1
762 838 -149.919 0.000 0.7585 0.5199 1
763 770 -14.016 0.000 0.9507 0.6088 1
763 792 -66.011 0.000 0.9577 0.6176 1
763 793 -66.047 0.000 0.7263 0.3332 1
763 794 -66.047 0.000 0.6411 0.2648 1
763 795 -66.047 0.000 0.7393 0.3348 1
763 796 -66.047 0.000 0.6337 0.3062 1
763 819 -123.042 0.000 0.4535 0.2065 1
764 771 -13.979 0.000 0.9099 0.6733 1
764 772 -13.979 0.000 0.7215 0.7030 1
764 774 -14.963 0.000 0.2995 0.1483 1
764 775 -17.927 0.000 0.3921 0.2594 1
764 789 -55.990 0.000 0.5179 0.2778 1
764 793 -65.963 0.000 0.6543 0.2971 1
764 794 -65.963 0.000 0.5935 0.2723 1
764 795 -65.963 0.000 0.6655 0.2962 1
764 796 -65.963 0.000 0.5613 0.2385 1
764 797 -66.971 0.000 0.3503 0.2942 1
764 802 -91.942 0.000 0.8435 0.4789 1
764 804 -93.047 0.000 0.2662 0.2274 1
764 808 -107.937 0.000 0.8174 0.4736 1
764 813 -109.953 0.000 0.6641 0.2960 1
764 822 -123.932 0.000 0.8450 0.4983 1
764 828 -136.078 0.000 0.4126 0.2966 1
764 831 -137.948 0.000 0.8195 0.4790 1
764 833 -139.927 0.000 0.8321 0.4646 1
764 836 -139.963 0.000 0.5351 0.1933 1
764 840 -162.093 0.000 0.3154 0.2475 1
764 850 -200.094 0.000 0.3708 0.1675 1
764 851 -206.010 0.000 0.4093 0.1525 1
765 768 -3.958 0.000 0.4478 0.4510 1
765 769 -3.959 0.000 0.2907 0.3225 1
765 777 -19.969 0.000 0.7492 0.6844 1
765 783 -31.953 0.000 0.3558 0.3138 1
765 785 -43.954 0.000 0.4312 0.4329 1
765 786 -45.965 0.000 0.2686 0.2901 1
765 790 -56.026 0.000 0.4053 0.4366 1
765 800 -78.010 0.000 0.3292 0.4484 1
765 805 -92.026 0.000 0.3166 0.3847 1
765 828 -131.062 0.000 0.2752 0.2709 1
765 837 -136.053 0.000 0.5582 0.3395 1
765 840 -157.078 0.000 0.2552 0.2430 1
765 844 -168.115 0.000 0.5017 0.2991 1
765 845 -168.115 0.000 0.4445 0.2621 1
765 846 -168.151 0.000 0.2553 0.1556 1
765 861 -254.042 0.000 0.3319 0.3783 1
766 767 -0.010 0.000 0.6891 0.4942 1
767 768 -0.036 0.000 0.4087 0.3900 1
767 769 -0.036 0.000 0.4002 0.3995 1
767 777 -16.046 0.000 0.6383 0.3889 1
767 783 -28.031 0.000 0.3940 0.3763 1
767 785 -40.031 0.000 0.5580 0.3995 1
767 786 -42.042 0.000 0.3571 0.3746 1
767 837 -132.130 0.000 0.5916 0.3505 1
767 846 -164.229 0.000 0.3890 0.2936 1
768 769 -0.000 0.000 0.9303 0.7784 1
768 777 -16.010 0.000 0.6176 0.8099 1
768 783 -27.995 0.000 0.7526 0.6281 1
768 785 -39.995 0.000 0.7904 0.5872 1
768 786 -42.006 0.000 0.7895 0.6441 1
768 787 -42.011 0.000 0.8738 0.6155 1
768 790 -52.068 0.000 0.2552 0.3897 1
768 791 -54.011 0.000 0.2548 0.3200 1
768 800 -74.052 0.000 0.3411 0.4662 1
768 805 -88.067 0.000 0.3416 0.4937 1
768 825 -123.094 0.000 0.5934 0.3626 1
768 837 -132.094 0.000 0.5586 0.3915 1
768 844 -164.156 0.000 0.4092 0.4687 1
768 845 -164.156 0.000 0.4769 0.4526 1
768 846 -164.193 0.000 0.5690 0.3112 1
768 847 -166.209 0.000 0.2584 0.1683 1
768 861 -250.084 0.000 0.3016 0.3298 1
769 777 -16.010 0.000 0.5324 0.6912 1
769 783 -27.995 0.000 0.7103 0.5067 1
769 785 -39.995 0.000 0.7450 0.4928 1
769 786 -42.006 0.000 0.7721 0.6057 1
769 787 -42.010 0.000 0.8496 0.5746 1
769 791 -54.010 0.000 0.2507 0.3200 1
769 800 -74.052 0.000 0.2553 0.3997 1
769 805 -88.067 0.000 0.2603 0.3716 1
769 816 -102.011 0.000 0.2558 0.3847 1
769 825 -123.094 0.000 0.6177 0.3981 1
769 837 -132.094 0.000 0.6016 0.4838 1
769 844 -164.156 0.000 0.3978 0.4763 1
769 845 -164.156 0.000 0.4909 0.4997 1
769 846 -164.193 0.000 0.6621 0.4850 1
769 847 -166.209 0.000 0.3520 0.3469 1
769 860 -238.229 0.000 0.2650 0.3415 1
769 862 -254.224 0.000 0.3619 0.2492 1
770 792 -51.995 0.000 0.9732 0.6861 1
770 801 -78.011 0.000 0.9586 0.6613 1
770 802 -78.011 0.000 0.9130 0.4616 1
770 807 -94.005 0.000 0.9530 0.6079 1
770 808 -94.005 0.000 0.8696 0.4139 1
770 809 -94.005 0.000 0.9602 0.6263 1
770 810 -94.005 0.000 0.9631 0.6268 1
770 818 -108.021 0.000 0.8277 0.3910 1
770 832 -125.995 0.000 0.9443 0.5280 1
770 833 -125.995 0.000 0.8878 0.4043 1
770 839 -141.990 0.000 0.9370 0.4956 1
770 841 -154.172 0.000 0.4846 0.1841 1
770 842 -157.967 0.000 0.5825 0.3046 1
771 772 -0.000 0.000 0.6707 0.7153 1
771 774 -0.984 0.000 0.3210 0.1535 1
771 775 -3.947 0.000 0.4398 0.3172 1
771 779 -15.995 0.000 0.3392 0.3914 1
771 790 -47.062 0.000 0.2852 0.2880 1
771 792 -51.947 0.000 0.9356 0.5560 1
771 793 -51.984 0.000 0.7273 0.3780 1
771 794 -51.984 0.000 0.6699 0.3701 1
771 795 -51.984 0.000 0.7402 0.3811 1
771 796 -51.984 0.000 0.6083 0.2684 1
771 797 -52.992 0.000 0.4417 0.5513 1
771 802 -77.963 0.000 0.9340 0.6366 1
771 804 -79.067 0.000 0.3143 0.3693 1
771 808 -93.958 0.000 0.9221 0.6970 1
771 810 -93.958 0.000 0.9363 0.5560 1
771 813 -95.974 0.000 0.7411 0.3947 1
771 815 -96.083 0.000 0.2940 0.1296 1
771 820 -109.953 0.000 0.9404 0.6152 1
771 822 -109.953 0.000 0.9502 0.7551 1
771 828 -122.098 0.000 0.4941 0.4432 1
771 831 -123.969 0.000 0.8834 0.5283 1
771 833 -125.948 0.000 0.9374 0.6809 1
771 834 -125.984 0.000 0.7285 0.3420 1
771 835 -125.984 0.000 0.6173 0.2165 1
771 836 -125.984 0.000 0.5917 0.2364 1
771 839 -141.943 0.000 0.9081 0.4944 1
771 840 -148.114 0.000 0.4069 0.4456 1
771 841 -154.125 0.000 0.4757 0.1679 1
771 849 -173.915 0.000 0.4747 0.2826 1
771 850 -186.114 0.000 0.4258 0.2334 1
771 851 -192.031 0.000 0.4416 0.1694 1
771 870 -474.695 0.000 0.4215 0.1818 1
771 871 -600.592 0.000 0.4051 0.1485 1
772 775 -3.947 0.000 0.2867 0.2594 1
772 779 -15.995 0.000 0.4970 0.3914 1
772 793 -51.984 0.000 0.4412 0.2971 1
772 794 -51.984 0.000 0.4139 0.2723 1
772 795 -51.984 0.000 0.4439 0.2962 1
772 796 -51.984 0.000 0.3825 0.2385 1
772 797 -52.992 0.000 0.2928 0.2942 1
772 802 -77.963 0.000 0.5421 0.3269 1
772 808 -93.958 0.000 0.5414 0.3269 1
772 813 -95.974 0.000 0.4364 0.2960 1
772 822 -109.953 0.000 0.5553 0.3269 1
772 828 -122.098 0.000 0.3477 0.2966 1
772 831 -123.968 0.000 0.5023 0.3269 1
772 833 -125.948 0.000 0.5456 0.3269 1
772 836 -125.984 0.000 0.3511 0.1933 1
772 840 -148.114 0.000 0.2859 0.2475 1
772 850 -186.114 0.000 0.2691 0.1675 1
772 851 -192.031 0.000 0.2568 0.1525 1
773 789 -42.011 0.000 0.6709 0.3608 1
773 837 -127.089 0.000 0.5774 0.3069 1
774 775 -2.963 0.000 0.5786 0.3291 1
774 776 -4.979 0.000 0.4003 0.3639 1
774 779 -15.011 0.000 0.3015 0.2410 1
774 784 -22.983 0.000 0.3366 0.3184 1
774 789 -41.027 0.000 0.6404 0.3708 1
774 793 -51.000 0.000 0.4885 0.5770 1
774 794 -51.000 0.000 0.5334 0.5918 1
774 795 -51.000 0.000 0.4965 0.5940 1
774 796 -51.000 0.000 0.4597 0.4763 1
774 799 -65.015 0.000 0.2827 0.3020 1
774 802 -76.979 0.000 0.3911 0.3578 1
774 808 -92.974 0.000 0.3901 0.3578 1
774 811 -93.083 0.000 0.4150 0.3011 1
774 813 -94.990 0.000 0.3664 0.4725 1
774 815 -95.099 0.000 0.4843 0.4142 1
774 817 -100.031 0.000 0.3145 0.1659 1
774 820 -108.969 0.000 0.3416 0.2720 1
774 822 -108.969 0.000 0.3517 0.2653 1
774 823 -111.094 0.000 0.3525 0.3862 1
774 824 -111.094 0.000 0.4880 0.3560 1
774 828 -121.114 0.000 0.3739 0.2917 1
774 829 -121.151 0.000 0.3561 0.2258 1
774 831 -122.984 0.000 0.2887 0.1296 1
774 833 -124.964 0.000 0.3749 0.3291 1
774 834 -125.000 0.000 0.2799 0.2481 1
774 835 -125.000 0.000 0.4204 0.3897 1
774 836 -125.000 0.000 0.4170 0.4084 1
774 839 -140.959 0.000 0.3384 0.2794 1
774 840 -147.130 0.000 0.3189 0.2917 1
774 841 -153.141 0.000 0.3963 0.2481 1
774 850 -185.130 0.000 0.4262 0.3291 1
774 852 -199.219 0.000 0.3422 0.2388 1
774 853 -199.219 0.000 0.3519 0.2504 1
774 870 -473.711 0.000 0.2750 0.2419 1
774 871 -599.608 0.000 0.2707 0.2247 1
775 779 -12.048 0.000 0.4447 0.3187 1
775 780 -14.016 0.000 0.7867 0.4778 1
775 793 -48.036 0.000 0.5566 0.5347 1
775 794 -48.036 0.000 0.4931 0.4293 1
775 795 -48.036 0.000 0.5548 0.5326 1
775 796 -48.036 0.000 0.3735 0.3560 1
775 797 -49.045 0.000 0.3416 0.4012 1
775 802 -74.016 0.000 0.4563 0.3786 1
775 808 -90.011 0.000 0.4776 0.3786 1
775 812 -91.128 0.000 0.2638 0.1954 1
775 813 -92.026 0.000 0.3900 0.3786 1
775 815 -92.135 0.000 0.3523 0.2074 1
775 820 -106.005 0.000 0.4603 0.5591 1
775 822 -106.005 0.000 0.4832 0.4296 1
775 823 -108.130 0.000 0.5400 0.4212 1
775 824 -108.130 0.000 0.4396 0.1951 1
775 828 -118.151 0.000 0.6299 0.5194 1
775 831 -120.021 0.000 0.3783 0.2594 1
775 832 -122.000 0.000 0.4499 0.4431 1
775 833 -122.000 0.000 0.5456 0.6247 1
775 834 -122.037 0.000 0.4083 0.3770 1
775 835 -122.037 0.000 0.3729 0.2421 1
775 836 -122.037 0.000 0.3639 0.2449 1
775 839 -137.995 0.000 0.4594 0.5188 1
775 840 -144.167 0.000 0.5493 0.4450 1
775 841 -150.177 0.000 0.6476 0.3620 1
775 849 -169.967 0.000 0.2551 0.2301 1
775 850 -182.167 0.000 0.7049 0.4435 1
775 851 -188.084 0.000 0.2701 0.2316 1
775 852 -196.255 0.000 0.5031 0.2722 1
775 853 -196.255 0.000 0.5110 0.2727 1
775 861 -241.131 0.000 0.2552 0.3257 1
775 866 -269.272 0.000 0.3782 0.2945 1
775 867 -290.297 0.000 0.7152 0.3235 1
775 868 -290.297 0.000 0.6881 0.2875 1
775 870 -470.748 0.000 0.2790 0.2222 1
775 871 -596.644 0.000 0.2964 0.2471 1
776 794 -46.021 0.000 0.2719 0.2649 1
776 796 -46.021 0.000 0.2750 0.2618 1
776 799 -60.036 0.000 0.4840 0.4205 1
776 815 -90.120 0.000 0.3548 0.3072 1
776 824 -106.115 0.000 0.3163 0.3126 1
776 835 -120.021 0.000 0.3094 0.3000 1
776 836 -120.021 0.000 0.3661 0.3520 1
777 783 -11.984 0.000 0.5247 0.6281 1
777 785 -23.985 0.000 0.6755 0.6288 1
777 786 -25.996 0.000 0.4441 0.5482 1
777 787 -26.000 0.000 0.3645 0.5210 1
777 790 -36.057 0.000 0.4966 0.4953 1
777 791 -38.000 0.000 0.3362 0.3200 1
777 797 -41.987 0.000 0.2760 0.3601 1
777 798 -52.016 0.000 0.3230 0.2933 1
777 800 -58.042 0.000 0.4462 0.6109 1
777 805 -72.057 0.000 0.4411 0.5836 1
777 837 -116.084 0.000 0.6694 0.4272 1
777 843 -148.088 0.000 0.2930 0.3361 1
777 844 -148.146 0.000 0.6611 0.3998 1
777 845 -148.146 0.000 0.5866 0.3473 1
777 846 -148.183 0.000 0.3951 0.3112 1
777 861 -234.074 0.000 0.4007 0.4331 1
777 870 -463.690 0.000 0.3013 0.1462 1
779 780 -1.968 0.000 0.4495 0.3187 1
779 789 -26.016 0.000 0.4302 0.3401 1
779 793 -35.989 0.000 0.2758 0.2697 1
779 795 -35.989 0.000 0.2790 0.2756 1
779 832 -109.953 0.000 0.3195 0.3187 1
779 833 -109.953 0.000 0.3101 0.3187 1
779 839 -125.948 0.000 0.3160 0.3187 1
779 870 -458.700 0.000 0.4196 0.2799 1
779 871 -584.597 0.000 0.3371 0.2374 1
780 793 -34.021 0.000 0.3875 0.2697 1
780 794 -34.021 0.000 0.3490 0.2220 1
780 795 -34.021 0.000 0.3916 0.2756 1
780 829 -104.172 0.000 0.4821 0.2420 1
780 832 -107.985 0.000 0.4446 0.4891 1
780 833 -107.985 0.000 0.4319 0.4061 1
780 834 -108.021 0.000 0.6578 0.5084 1
780 839 -123.980 0.000 0.4390 0.4776 1
780 851 -174.068 0.000 0.5721 0.2804 1
781 783 -2.016 0.000 0.6240 0.4807 1
781 786 -16.027 0.000 0.7232 0.4702 1
781 787 -16.031 0.000 0.8643 0.6102 1
782 791 -28.031 0.000 0.8842 0.7414 1
782 798 -42.047 0.000 0.8596 0.6917 1
782 816 -76.031 0.000 0.2973 0.2578 1
782 826 -98.109 0.000 0.7908 0.5638 1
783 785 -12.000 0.000 0.7053 0.5517 1
783 786 -14.011 0.000 0.9423 0.7963 1
783 787 -14.016 0.000 0.8242 0.7616 1
783 790 -24.073 0.000 0.3648 0.4217 1
783 799 -43.010 0.000 0.2930 0.1894 1
783 824 -89.088 0.000 0.2842 0.2119 1
783 837 -104.099 0.000 0.5104 0.3915 1
783 844 -136.162 0.000 0.4717 0.5352 1
783 845 -136.162 0.000 0.4418 0.4193 1
783 846 -136.198 0.000 0.4968 0.3112 1
783 861 -222.089 0.000 0.2601 0.2990 1
785 786 -2.011 0.000 0.6128 0.4944 1
785 787 -2.015 0.000 0.3645 0.4472 1
785 790 -12.073 0.000 0.3014 0.4232 1
785 791 -14.015 0.000 0.3692 0.3200 1
785 798 -28.031 0.000 0.3330 0.2933 1
785 834 -90.995 0.000 0.3521 0.2375 1
785 835 -90.995 0.000 0.3085 0.1551 1
785 836 -90.995 0.000 0.3160 0.1722 1
785 837 -92.099 0.000 0.6662 0.3806 1
785 844 -124.161 0.000 0.6120 0.3971 1
785 845 -124.161 0.000 0.5878 0.2954 1
785 846 -124.198 0.000 0.5797 0.2936 1
785 851 -157.041 0.000 0.4453 0.2334 1
786 787 -0.004 0.000 0.8970 0.8494 1
786 790 -10.062 0.000 0.3146 0.3694 1
786 837 -90.088 0.000 0.4703 0.4440 1
786 844 -122.150 0.000 0.4676 0.5115 1
786 845 -122.150 0.000 0.4199 0.4193 1
786 846 -122.187 0.000 0.4299 0.2936 1
787 790 -10.057 0.000 0.2858 0.4288 1
787 800 -32.041 0.000 0.2573 0.3593 1
787 805 -46.057 0.000 0.2521 0.3281 1
787 825 -81.083 0.000 0.6485 0.3721 1
787 837 -90.084 0.000 0.2997 0.3841 1
787 844 -122.146 0.000 0.2778 0.5115 1
787 861 -208.073 0.000 0.2669 0.3250 1
789 870 -432.685 0.000 0.4706 0.1747 1
789 871 -558.581 0.000 0.3266 0.1204 1
790 793 -4.922 0.000 0.3131 0.3828 1
790 794 -4.922 0.000 0.2627 0.2880 1
790 795 -4.922 0.000 0.3165 0.3828 1
790 800 -21.984 0.000 0.2709 0.3707 1
790 802 -30.901 0.000 0.3136 0.3828 1
790 805 -36.000 0.000 0.2610 0.3707 1
790 808 -46.896 0.000 0.3472 0.3828 1
790 813 -48.911 0.000 0.2896 0.3828 1
790 822 -62.891 0.000 0.3371 0.3828 1
790 833 -78.886 0.000 0.3215 0.3828 1
790 837 -80.026 0.000 0.3229 0.3072 1
790 844 -112.089 0.000 0.6226 0.4646 1
790 845 -112.089 0.000 0.5269 0.3545 1
790 846 -112.125 0.000 0.2724 0.1795 1
790 861 -198.016 0.000 0.3157 0.4549 1
790 870 -427.633 0.000 0.3343 0.2374 1
791 798 -14.016 0.000 0.9730 0.7680 1
791 816 -48.000 0.000 0.2652 0.2578 1
791 826 -70.078 0.000 0.9437 0.6469 1
791 827 -70.078 0.000 0.8105 0.4361 1
791 837 -78.084 0.000 0.3245 0.2932 1
791 844 -110.146 0.000 0.3669 0.3484 1
791 845 -110.146 0.000 0.3354 0.3166 1
792 797 -1.045 0.000 0.3292 0.2448 1
792 801 -26.016 0.000 0.9696 0.7088 1
792 802 -26.016 0.000 0.9233 0.5142 1
792 803 -26.016 0.000 0.9777 0.7240 1
792 804 -27.120 0.000 0.2685 0.1995 1
792 806 -42.011 0.000 0.9750 0.6967 1
792 807 -42.011 0.000 0.9569 0.5989 1
792 808 -42.011 0.000 0.8747 0.4569 1
792 809 -42.011 0.000 0.9768 0.7046 1
792 810 -42.011 0.000 0.9817 0.7842 1
792 820 -58.005 0.000 0.9747 0.6880 1
792 821 -58.005 0.000 0.9757 0.7099 1
792 822 -58.005 0.000 0.9118 0.5522 1
792 831 -72.021 0.000 0.9109 0.5404 1
792 833 -74.000 0.000 0.8960 0.4634 1
792 834 -74.037 0.000 0.7496 0.3420 1
792 841 -102.177 0.000 0.4795 0.1679 1
792 850 -134.167 0.000 0.3787 0.1546 1
792 851 -140.084 0.000 0.4494 0.1590 1
793 794 0.000 0.000 0.9184 0.8936 1
793 795 0.000 0.000 0.9932 0.9695 1
793 796 0.000 0.000 0.8982 0.8513 1
793 797 -1.008 0.000 0.4036 0.4135 1
793 799 -14.016 0.000 0.5647 0.6111 1
793 802 -25.979 0.000 0.7667 0.5317 1
793 804 -27.084 0.000 0.2558 0.2794 1
793 805 -31.078 0.000 0.2844 0.3114 1
793 807 -41.974 0.000 0.6950 0.3028 1
793 808 -41.974 0.000 0.7747 0.5132 1
793 810 -41.974 0.000 0.6965 0.2923 1
793 811 -42.083 0.000 0.3954 0.2492 1
793 813 -43.990 0.000 0.6693 0.5637 1
793 815 -44.099 0.000 0.5188 0.5792 1
793 817 -49.032 0.000 0.6094 0.3561 1
793 819 -56.995 0.000 0.4889 0.2970 1
793 820 -57.969 0.000 0.7098 0.4038 1
793 822 -57.969 0.000 0.7904 0.6117 1
793 823 -60.094 0.000 0.2744 0.3596 1
793 824 -60.094 0.000 0.4968 0.4507 1
793 828 -70.115 0.000 0.4842 0.3783 1
793 831 -71.985 0.000 0.6516 0.2971 1
793 832 -73.964 0.000 0.6859 0.2697 1
793 833 -73.964 0.000 0.7636 0.5093 1
793 834 -74.000 0.000 0.5465 0.2933 1
793 835 -74.000 0.000 0.5690 0.4219 1
793 836 -74.000 0.000 0.5647 0.4497 1
793 839 -89.959 0.000 0.6935 0.3673 1
793 840 -96.130 0.000 0.4019 0.3783 1
793 841 -102.141 0.000 0.4179 0.2678 1
793 849 -121.931 0.000 0.3769 0.2301 1
793 850 -134.131 0.000 0.4519 0.3664 1
793 851 -140.047 0.000 0.3670 0.2251 1
793 861 -193.095 0.000 0.3387 0.3981 1
793 870 -422.711 0.000 0.4179 0.2741 1
793 871 -548.608 0.000 0.4307 0.2979 1
794 795 0.000 0.000 0.9231 0.9066 1
794 796 0.000 0.000 0.9055 0.8323 1
794 797 -1.008 0.000 0.4169 0.4013 1
794 799 -14.016 0.000 0.6055 0.6141 1
794 802 -25.979 0.000 0.6951 0.4905 1
794 807 -41.974 0.000 0.6196 0.2549 1
794 808 -41.974 0.000 0.7020 0.4688 1
794 810 -41.974 0.000 0.6253 0.2685 1
794 811 -42.083 0.000 0.3640 0.2162 1
794 813 -43.990 0.000 0.6296 0.5025 1
794 815 -44.099 0.000 0.5925 0.6248 1
794 817 -49.032 0.000 0.5189 0.3024 1
794 819 -56.995 0.000 0.4521 0.2901 1
794 820 -57.969 0.000 0.6356 0.3626 1
794 822 -57.969 0.000 0.7203 0.5409 1
794 824 -60.094 0.000 0.5305 0.4565 1
794 828 -70.115 0.000 0.4899 0.3565 1
794 831 -71.985 0.000 0.5836 0.2723 1
794 832 -73.964 0.000 0.6260 0.2699 1
794 833 -73.964 0.000 0.6953 0.4300 1
794 834 -74.000 0.000 0.4898 0.2608 1
794 835 -74.000 0.000 0.5709 0.3938 1
794 836 -74.000 0.000 0.5990 0.4710 1
794 839 -89.959 0.000 0.6099 0.2648 1
794 840 -96.130 0.000 0.4157 0.3565 1
794 841 -102.141 0.000 0.3827 0.2608 1
794 849 -121.931 0.000 0.3618 0.2301 1
794 850 -134.131 0.000 0.3990 0.3210 1
794 851 -140.047 0.000 0.3515 0.2251 1
794 861 -193.095 0.000 0.2586 0.2640 1
794 870 -422.711 0.000 0.3580 0.2455 1
794 871 -548.608 0.000 0.3717 0.2738 1
795 796 0.000 0.000 0.8974 0.8523 1
795 797 -1.008 0.000 0.4020 0.4163 1
795 799 -14.016 0.000 0.5604 0.6372 1
795 802 -25.979 0.000 0.7799 0.5435 1
795 804 -27.084 0.000 0.2556 0.2794 1
795 805 -31.078 0.000 0.2838 0.3106 1
795 807 -41.974 0.000 0.7101 0.3079 1
795 808 -41.974 0.000 0.7861 0.5202 1
795 810 -41.974 0.000 0.7116 0.2953 1
795 811 -42.083 0.000 0.4002 0.2534 1
795 813 -43.990 0.000 0.6810 0.5637 1
795 815 -44.099 0.000 0.5304 0.6182 1
795 817 -49.032 0.000 0.6039 0.3572 1
795 819 -56.995 0.000 0.4831 0.2985 1
795 820 -57.969 0.000 0.7242 0.4020 1
795 822 -57.969 0.000 0.8018 0.6159 1
795 823 -60.094 0.000 0.2746 0.3596 1
795 824 -60.094 0.000 0.5119 0.4846 1
795 828 -70.115 0.000 0.4780 0.3761 1
795 831 -71.985 0.000 0.6652 0.2962 1
795 832 -73.964 0.000 0.7012 0.2756 1
795 833 -73.964 0.000 0.7745 0.5149 1
795 834 -74.000 0.000 0.5580 0.2970 1
795 835 -74.000 0.000 0.5784 0.4219 1
795 836 -74.000 0.000 0.5763 0.4710 1
795 839 -89.959 0.000 0.7080 0.3712 1
795 840 -96.130 0.000 0.3944 0.3761 1
795 841 -102.141 0.000 0.4232 0.2678 1
795 849 -121.931 0.000 0.3807 0.2301 1
795 850 -134.131 0.000 0.4530 0.3664 1
795 851 -140.047 0.000 0.3743 0.2251 1
795 861 -193.095 0.000 0.3439 0.3981 1
795 870 -422.711 0.000 0.4261 0.2792 1
795 871 -548.608 0.000 0.4388 0.3044 1
796 797 -1.008 0.000 0.3134 0.2684 1
796 799 -14.016 0.000 0.6481 0.6111 1
796 802 -25.979 0.000 0.6582 0.4450 1
796 807 -41.974 0.000 0.5996 0.2621 1
796 808 -41.974 0.000 0.6542 0.4104 1
796 810 -41.974 0.000 0.5998 0.2520 1
796 813 -43.990 0.000 0.6042 0.5213 1
796 815 -44.099 0.000 0.5470 0.4794 1
796 817 -49.032 0.000 0.5424 0.2932 1
796 819 -56.995 0.000 0.4559 0.2754 1
796 820 -57.969 0.000 0.5934 0.2606 1
796 822 -57.969 0.000 0.6645 0.4744 1
796 824 -60.094 0.000 0.5033 0.3845 1
796 828 -70.115 0.000 0.3470 0.2385 1
796 831 -71.985 0.000 0.5562 0.2385 1
796 832 -73.964 0.000 0.5911 0.2257 1
796 833 -73.964 0.000 0.6228 0.3390 1
796 835 -74.000 0.000 0.5468 0.3702 1
796 836 -74.000 0.000 0.5534 0.3980 1
796 839 -89.959 0.000 0.5800 0.2510 1
796 840 -96.130 0.000 0.2805 0.2385 1
796 850 -134.131 0.000 0.3096 0.2129 1
796 851 -140.047 0.000 0.3376 0.2141 1
796 861 -193.095 0.000 0.2525 0.3035 1
796 870 -422.711 0.000 0.3014 0.1729 1
796 871 -548.608 0.000 0.2884 0.1568 1
797 802 -24.971 0.000 0.4399 0.5307 1
797 808 -40.966 0.000 0.5039 0.5933 1
797 813 -42.981 0.000 0.3847 0.3947 1
797 820 -56.961 0.000 0.3410 0.3199 1
797 822 -56.961 0.000 0.4913 0.5513 1
797 828 -69.106 0.000 0.4821 0.4559 1
797 831 -70.976 0.000 0.3189 0.2942 1
797 833 -72.956 0.000 0.4908 0.5753 1
797 834 -72.992 0.000 0.2662 0.2369 1
797 835 -72.992 0.000 0.2809 0.2421 1
797 836 -72.992 0.000 0.3003 0.2593 1
797 839 -88.951 0.000 0.3207 0.2084 1
797 840 -95.122 0.000 0.4821 0.5185 1
797 841 -101.132 0.000 0.2612 0.2911 1
797 849 -120.923 0.000 0.3037 0.2826 1
797 850 -133.122 0.000 0.3226 0.3450 1
797 861 -192.086 0.000 0.2587 0.2640 1
798 816 -33.984 0.000 0.3619 0.7085 1
798 826 -56.062 0.000 0.9587 0.7168 1
798 827 -56.063 0.000 0.8599 0.6910 1
798 837 -64.068 0.000 0.3026 0.2932 1
798 844 -96.130 0.000 0.3518 0.3159 1
798 845 -96.130 0.000 0.3164 0.3159 1
799 813 -29.974 0.000 0.4931 0.6306 1
799 815 -30.083 0.000 0.4493 0.4684 1
799 824 -46.078 0.000 0.4220 0.5056 1
799 835 -59.985 0.000 0.3297 0.3872 1
799 836 -59.985 0.000 0.3737 0.4674 1
800 805 -14.016 0.000 0.9412 0.8155 1
800 843 -90.047 0.000 0.7853 0.5635 1
800 861 -176.032 0.000 0.9403 0.8318 1
801 802 0.000 0.000 0.9269 0.5206 1
801 803 0.000 0.000 0.9705 0.6974 1
801 806 -15.995 0.000 0.9717 0.7163 1
801 807 -15.995 0.000 0.9846 0.7994 1
801 808 -15.995 0.000 0.8922 0.5098 1
801 809 -15.995 0.000 0.9733 0.7470 1
801 810 -15.995 0.000 0.9728 0.7088 1
801 820 -31.990 0.000 0.9584 0.6254 1
801 821 -31.990 0.000 0.9604 0.6293 1
801 830 -46.005 0.000 0.9010 0.5268 1
801 831 -46.005 0.000 0.9015 0.5196 1
801 832 -47.985 0.000 0.9472 0.5624 1
801 833 -47.985 0.000 0.8927 0.4332 1
801 839 -63.980 0.000 0.9419 0.5266 1
802 803 0.000 0.000 0.9205 0.4554 1
802 804 -1.104 0.000 0.3108 0.3371 1
802 806 -15.995 0.000 0.9222 0.4793 1
802 807 -15.995 0.000 0.9266 0.5349 1
802 808 -15.995 0.000 0.9779 0.8983 1
802 809 -15.995 0.000 0.9166 0.4793 1
802 810 -15.995 0.000 0.9246 0.5142 1
802 813 -18.011 0.000 0.7585 0.4941 1
802 815 -18.120 0.000 0.3358 0.2589 1
802 820 -31.990 0.000 0.9216 0.5265 1
802 822 -31.990 0.000 0.9544 0.7492 1
802 824 -34.115 0.000 0.4734 0.2272 1
802 828 -44.135 0.000 0.4982 0.4432 1
802 831 -46.005 0.000 0.8684 0.5283 1
802 832 -47.985 0.000 0.9070 0.4998 1
802 833 -47.985 0.000 0.9437 0.7532 1
802 834 -48.021 0.000 0.7156 0.3420 1
802 835 -48.021 0.000 0.6180 0.2933 1
802 836 -48.021 0.000 0.5983 0.3086 1
802 839 -63.980 0.000 0.9138 0.6005 1
802 840 -70.151 0.000 0.3984 0.3919 1
802 841 -76.162 0.000 0.4682 0.1679 1
802 849 -95.952 0.000 0.4466 0.2301 1
802 850 -108.151 0.000 0.4511 0.2949 1
802 851 -114.068 0.000 0.4355 0.1694 1
802 861 -167.115 0.000 0.2848 0.3981 1
802 870 -396.732 0.000 0.4143 0.1752 1
802 871 -522.629 0.000 0.4112 0.1688 1
803 806 -15.995 0.000 0.9866 0.7698 1
803 807 -15.995 0.000 0.9711 0.6949 1
803 808 -15.995 0.000 0.8789 0.4370 1
803 809 -15.995 0.000 0.9834 0.7377 1
803 810 -15.995 0.000 0.9848 0.7894 1
803 814 -18.011 0.000 0.5447 0.5484 1
803 820 -31.990 0.000 0.9704 0.6254 1
803 821 -31.990 0.000 0.9747 0.6957 1
803 822 -31.990 0.000 0.9063 0.4577 1
803 830 -46.005 0.000 0.9119 0.5268 1
803 831 -46.005 0.000 0.9148 0.5393 1
803 832 -47.985 0.000 0.9508 0.5344 1
803 834 -48.021 0.000 0.7653 0.4669 1
803 839 -63.980 0.000 0.9429 0.4909 1
803 848 -95.952 0.000 0.6036 0.3340 1
804 808 -14.891 0.000 0.3295 0.3693 1
804 810 -14.891 0.000 0.2714 0.1995 1
804 813 -16.906 0.000 0.2544 0.3160 1
804 820 -30.885 0.000 0.2751 0.2515 1
804 822 -30.885 0.000 0.3338 0.3693 1
804 828 -43.031 0.000 0.2622 0.3160 1
804 831 -44.901 0.000 0.2601 0.2485 1
804 833 -46.880 0.000 0.3305 0.3693 1
804 839 -62.875 0.000 0.2638 0.1802 1
805 843 -76.031 0.000 0.4406 0.4378 1
805 861 -162.016 0.000 0.4190 0.4130 1
806 807 0.000 0.000 0.9725 0.7173 1
806 808 0.000 0.000 0.8788 0.4370 1
806 809 0.000 0.000 0.9835 0.7613 1
806 810 0.000 0.000 0.9858 0.7817 1
806 814 -2.016 0.000 0.5598 0.5484 1
806 820 -15.995 0.000 0.9796 0.7036 1
806 821 -15.995 0.000 0.9851 0.7698 1
806 822 -15.995 0.000 0.9111 0.4868 1
806 830 -30.011 0.000 0.9101 0.5268 1
806 831 -30.011 0.000 0.9131 0.5393 1
806 832 -31.990 0.000 0.9514 0.5611 1
806 833 -31.990 0.000 0.8918 0.4043 1
806 834 -32.026 0.000 0.7698 0.4669 1
806 839 -47.985 0.000 0.9421 0.4909 1
806 848 -79.957 0.000 0.7635 0.4479 1
807 808 0.000 0.000 0.8922 0.5098 1
807 809 0.000 0.000 0.9703 0.7173 1
807 810 0.000 0.000 0.9679 0.6651 1
807 813 -2.016 0.000 0.7452 0.4251 1
807 814 -2.016 0.000 0.5752 0.6341 1
807 820 -15.995 0.000 0.9632 0.6427 1
807 821 -15.995 0.000 0.9714 0.6949 1
807 822 -15.995 0.000 0.9082 0.5301 1
807 830 -30.011 0.000 0.8998 0.5268 1
807 831 -30.011 0.000 0.9039 0.5393 1
807 832 -31.990 0.000 0.9513 0.6357 1
807 833 -31.990 0.000 0.8887 0.4634 1
807 834 -32.026 0.000 0.7974 0.6292 1
807 835 -32.026 0.000 0.6504 0.3719 1
807 836 -32.026 0.000 0.6116 0.3522 1
807 839 -47.985 0.000 0.9398 0.5487 1
807 848 -79.957 0.000 0.7753 0.5303 1
807 851 -98.073 0.000 0.4535 0.2133 1
808 809 0.000 0.000 0.8759 0.4370 1
808 810 0.000 0.000 0.8834 0.4830 1
808 813 -2.016 0.000 0.7989 0.5979 1
808 814 -2.016 0.000 0.5194 0.4109 1
808 815 -2.125 0.000 0.3462 0.2148 1
808 820 -15.995 0.000 0.8869 0.5420 1
808 821 -15.995 0.000 0.8797 0.4370 1
808 822 -15.995 0.000 0.9664 0.8351 1
808 824 -18.120 0.000 0.4518 0.1912 1
808 828 -28.140 0.000 0.5415 0.4432 1
808 830 -30.011 0.000 0.8198 0.4018 1
808 831 -30.011 0.000 0.8354 0.5480 1
808 832 -31.990 0.000 0.8636 0.4491 1
808 833 -31.990 0.000 0.9433 0.7327 1
808 834 -32.026 0.000 0.7206 0.4871 1
808 835 -32.026 0.000 0.6312 0.3403 1
808 836 -32.026 0.000 0.6182 0.3587 1
808 839 -47.985 0.000 0.8716 0.5548 1
808 840 -54.156 0.000 0.4658 0.4456 1
808 841 -60.167 0.000 0.4544 0.1679 1
808 848 -79.957 0.000 0.7024 0.4912 1
808 849 -79.957 0.000 0.5369 0.3024 1
808 850 -92.157 0.000 0.4693 0.2788 1
808 851 -98.073 0.000 0.4196 0.1694 1
808 861 -151.120 0.000 0.3477 0.3981 1
808 870 -380.737 0.000 0.4202 0.1814 1
808 871 -506.634 0.000 0.4170 0.1812 1
809 810 0.000 0.000 0.9872 0.7764 1
809 814 -2.016 0.000 0.5349 0.5484 1
809 820 -15.995 0.000 0.9772 0.7036 1
809 821 -15.995 0.000 0.9825 0.7377 1
809 822 -15.995 0.000 0.9078 0.4868 1
809 830 -30.011 0.000 0.9085 0.5268 1
809 831 -30.011 0.000 0.9107 0.5393 1
809 832 -31.990 0.000 0.9466 0.5344 1
809 834 -32.026 0.000 0.7634 0.4669 1
809 839 -47.985 0.000 0.9378 0.4909 1
809 848 -79.957 0.000 0.7616 0.4479 1
810 820 -15.995 0.000 0.9820 0.7255 1
810 821 -15.995 0.000 0.9831 0.7564 1
810 822 -15.995 0.000 0.9177 0.5522 1
810 830 -30.011 0.000 0.9108 0.5268 1
810 831 -30.011 0.000 0.9134 0.5404 1
810 833 -31.990 0.000 0.8993 0.4634 1
810 834 -32.026 0.000 0.7502 0.3420 1
810 841 -60.167 0.000 0.4814 0.1679 1
810 848 -79.957 0.000 0.7600 0.4168 1
810 850 -92.157 0.000 0.3801 0.1546 1
810 851 -98.073 0.000 0.4501 0.1590 1
811 812 -1.008 0.000 0.3494 0.3596 1
811 815 -2.016 0.000 0.3225 0.1963 1
811 823 -18.011 0.000 0.4920 0.3915 1
811 824 -18.011 0.000 0.3729 0.2008 1
811 829 -28.068 0.000 0.3532 0.2284 1
811 835 -31.917 0.000 0.3650 0.2079 1
811 836 -31.917 0.000 0.3550 0.1997 1
812 815 -1.008 0.000 0.2722 0.1769 1
812 823 -17.003 0.000 0.4033 0.3648 1
812 841 -59.049 0.000 0.2573 0.3126 1
812 867 -199.170 0.000 0.2746 0.2714 1
812 868 -199.170 0.000 0.2660 0.2714 1
813 814 0.000 0.000 0.5723 0.4230 1
813 815 -0.109 0.000 0.3769 0.4224 1
813 820 -13.979 0.000 0.7103 0.3100 1
813 822 -13.979 0.000 0.7954 0.5985 1
813 824 -16.104 0.000 0.4632 0.3540 1
813 828 -26.125 0.000 0.4324 0.3588 1
813 831 -27.995 0.000 0.6852 0.4266 1
813 833 -29.974 0.000 0.7442 0.4398 1
813 834 -30.011 0.000 0.8622 0.5617 1
813 835 -30.011 0.000 0.8740 0.7894 1
813 836 -30.011 0.000 0.8654 0.8117 1
813 839 -45.969 0.000 0.7059 0.4172 1
813 840 -52.140 0.000 0.3549 0.3588 1
813 849 -77.941 0.000 0.3746 0.2301 1
813 850 -90.141 0.000 0.3808 0.2788 1
813 851 -96.057 0.000 0.3357 0.1525 1
813 861 -149.105 0.000 0.2969 0.3981 1
813 870 -378.722 0.000 0.3470 0.1825 1
813 871 -504.618 0.000 0.3430 0.1800 1
814 819 -13.005 0.000 0.2596 0.2434 1
814 820 -13.979 0.000 0.5278 0.4377 1
814 821 -13.979 0.000 0.5422 0.5484 1
814 822 -13.979 0.000 0.5320 0.4577 1
814 824 -16.104 0.000 0.2742 0.2183 1
814 831 -27.995 0.000 0.5112 0.5066 1
814 832 -29.974 0.000 0.5371 0.5344 1
814 834 -30.011 0.000 0.6724 0.6672 1
814 835 -30.011 0.000 0.5057 0.3347 1
814 836 -30.011 0.000 0.4838 0.3123 1
814 839 -45.969 0.000 0.5629 0.5407 1
814 848 -77.941 0.000 0.3646 0.3340 1
815 820 -13.870 0.000 0.2795 0.1682 1
815 822 -13.870 0.000 0.3384 0.2105 1
815 823 -15.995 0.000 0.3277 0.3647 1
815 824 -15.995 0.000 0.6744 0.6525 1
815 828 -26.016 0.000 0.2936 0.1682 1
815 833 -29.865 0.000 0.3322 0.2074 1
815 835 -29.901 0.000 0.4344 0.4591 1
815 836 -29.901 0.000 0.4797 0.4916 1
815 839 -45.860 0.000 0.2671 0.1316 1
815 840 -52.031 0.000 0.2586 0.1682 1
815 850 -90.032 0.000 0.3440 0.2533 1
815 852 -104.120 0.000 0.2771 0.2342 1
815 853 -104.120 0.000 0.2983 0.2732 1
818 830 -15.995 0.000 0.8971 0.4395 1
818 831 -15.995 0.000 0.8927 0.4395 1
818 842 -49.946 0.000 0.4976 0.3046 1
818 848 -65.941 0.000 0.5246 0.3246 1
819 820 -0.974 0.000 0.4515 0.2070 1
819 832 -16.969 0.000 0.4938 0.3981 1
819 833 -16.969 0.000 0.4513 0.3447 1
819 834 -17.006 0.000 0.3863 0.2268 1
819 835 -17.006 0.000 0.3221 0.2268 1
819 836 -17.006 0.000 0.3027 0.2268 1
819 839 -32.964 0.000 0.4615 0.3447 1
820 821 0.000 0.000 0.9825 0.7259 1
820 822 0.000 0.000 0.9210 0.6158 1
820 824 -2.125 0.000 0.4715 0.1951 1
820 828 -12.146 0.000 0.4171 0.3897 1
820 830 -14.016 0.000 0.9204 0.6031 1
820 831 -14.016 0.000 0.9174 0.5802 1
820 832 -15.995 0.000 0.9559 0.5752 1
820 833 -15.995 0.000 0.9208 0.6141 1
820 834 -16.031 0.000 0.7638 0.4206 1
820 835 -16.031 0.000 0.6183 0.2421 1
820 836 -16.031 0.000 0.5793 0.2257 1
820 839 -31.990 0.000 0.9434 0.5054 1
820 840 -38.161 0.000 0.3101 0.3330 1
820 841 -44.172 0.000 0.5127 0.2858 1
820 849 -63.962 0.000 0.4324 0.2301 1
820 850 -76.162 0.000 0.4192 0.3081 1
820 851 -82.078 0.000 0.4520 0.1700 1
821 822 0.000 0.000 0.9114 0.4868 1
821 830 -14.016 0.000 0.9399 0.7668 1
821 831 -14.016 0.000 0.9368 0.7359 1
821 832 -15.995 0.000 0.9619 0.6149 1
821 833 -15.995 0.000 0.9033 0.4448 1
821 834 -16.031 0.000 0.7767 0.5134 1
821 839 -31.990 0.000 0.9427 0.4909 1
821 848 -63.962 0.000 0.6038 0.3340 1
822 824 -2.125 0.000 0.4574 0.1891 1
822 828 -12.146 0.000 0.5400 0.4432 1
822 830 -14.016 0.000 0.8511 0.4591 1
822 831 -14.016 0.000 0.8703 0.5853 1
822 832 -15.995 0.000 0.9002 0.5170 1
822 833 -15.995 0.000 0.9757 0.8386 1
822 834 -16.031 0.000 0.7413 0.5103 1
822 835 -16.031 0.000 0.6490 0.3798 1
822 836 -16.031 0.000 0.6311 0.4020 1
822 839 -31.990 0.000 0.9009 0.5969 1
822 840 -38.161 0.000 0.4620 0.4456 1
822 841 -44.172 0.000 0.4721 0.1679 1
822 848 -63.962 0.000 0.5655 0.3340 1
822 849 -63.962 0.000 0.4883 0.2826 1
822 850 -76.162 0.000 0.4643 0.2788 1
822 851 -82.078 0.000 0.4346 0.1694 1
822 861 -135.126 0.000 0.3197 0.3981 1
822 870 -364.742 0.000 0.4357 0.2694 1
822 871 -490.639 0.000 0.4353 0.2891 1
823 828 -10.021 0.000 0.3661 0.3718 1
823 837 -15.011 0.000 0.3307 0.3501 1
823 840 -36.036 0.000 0.3452 0.3965 1
823 841 -42.047 0.000 0.4600 0.3722 1
823 850 -74.037 0.000 0.4840 0.4017 1
823 852 -88.125 0.000 0.4952 0.4054 1
823 853 -88.125 0.000 0.4879 0.3797 1
823 854 -104.120 0.000 0.4034 0.3024 1
823 856 -104.120 0.000 0.3498 0.2130 1
823 857 -112.162 0.000 0.3739 0.3240 1
823 858 -120.115 0.000 0.2507 0.2121 1
823 861 -133.001 0.000 0.2814 0.2510 1
823 864 -161.142 0.000 0.4023 0.2843 1
823 865 -161.142 0.000 0.3946 0.2554 1
823 866 -161.142 0.000 0.4372 0.3220 1
823 867 -182.167 0.000 0.4471 0.3159 1
823 868 -182.167 0.000 0.4099 0.2803 1
824 828 -10.021 0.000 0.3253 0.1951 1
824 829 -10.057 0.000 0.3792 0.2711 1
824 833 -13.870 0.000 0.4631 0.1951 1
824 834 -13.906 0.000 0.3773 0.1951 1
824 835 -13.906 0.000 0.4367 0.3574 1
824 836 -13.906 0.000 0.4477 0.4229 1
824 840 -36.036 0.000 0.2636 0.1951 1
824 841 -42.047 0.000 0.3759 0.1951 1
824 850 -74.037 0.000 0.3416 0.1951 1
824 851 -79.953 0.000 0.2752 0.2139 1
824 852 -88.125 0.000 0.2829 0.2278 1
824 853 -88.125 0.000 0.3176 0.2618 1
824 867 -182.167 0.000 0.3393 0.2190 1
824 868 -182.167 0.000 0.3736 0.2950 1
826 827 -0.000 0.000 0.9037 0.7180 1
826 844 -40.068 0.000 0.2828 0.2026 1
828 831 -1.870 0.000 0.3741 0.2966 1
828 833 -3.849 0.000 0.5627 0.5348 1
828 834 -3.886 0.000 0.3334 0.3050 1
828 835 -3.886 0.000 0.3574 0.2421 1
828 836 -3.886 0.000 0.3808 0.2593 1
828 839 -19.844 0.000 0.3947 0.2764 1
828 840 -26.016 0.000 0.8722 0.7979 1
828 841 -32.026 0.000 0.5360 0.4727 1
828 849 -51.816 0.000 0.3160 0.2301 1
828 850 -64.016 0.000 0.5858 0.4498 1
828 861 -122.980 0.000 0.2543 0.1917 1
828 866 -151.121 0.000 0.2530 0.2395 1
828 867 -172.146 0.000 0.4059 0.3532 1
828 868 -172.146 0.000 0.3740 0.2984 1
829 834 -3.849 0.000 0.3370 0.2420 1
829 841 -31.990 0.000 0.3754 0.2265 1
829 852 -78.068 0.000 0.2696 0.1822 1
829 853 -78.068 0.000 0.2833 0.1822 1
829 867 -172.110 0.000 0.3724 0.2265 1
829 868 -172.110 0.000 0.3897 0.2792 1
830 831 0.000 0.000 0.9796 0.7718 1
830 832 -1.979 0.000 0.8938 0.5299 1
830 833 -1.979 0.000 0.8473 0.4448 1
830 834 -2.016 0.000 0.7241 0.5306 1
830 839 -17.974 0.000 0.9009 0.5930 1
830 851 -68.063 0.000 0.4350 0.2862 1
831 832 -1.979 0.000 0.8969 0.5418 1
831 833 -1.979 0.000 0.8624 0.5727 1
831 834 -2.016 0.000 0.7297 0.5337 1
831 835 -2.016 0.000 0.5857 0.2780 1
831 836 -2.016 0.000 0.5520 0.2758 1
831 839 -17.974 0.000 0.8979 0.5813 1
831 840 -24.146 0.000 0.2750 0.2475 1
831 841 -30.156 0.000 0.4521 0.1679 1
831 848 -49.946 0.000 0.5658 0.3340 1
831 850 -62.146 0.000 0.3587 0.1675 1
831 851 -68.063 0.000 0.4242 0.1694 1
832 833 0.000 0.000 0.9143 0.5917 1
832 834 -0.036 0.000 0.7715 0.5222 1
832 835 -0.036 0.000 0.6353 0.3047 1
832 836 -0.036 0.000 0.5971 0.2851 1
832 839 -15.995 0.000 0.9705 0.7644 1
832 841 -28.177 0.000 0.5029 0.2558 1
832 848 -47.967 0.000 0.5927 0.3340 1
832 851 -66.083 0.000 0.4421 0.1561 1
833 834 -0.036 0.000 0.7187 0.4206 1
833 835 -0.036 0.000 0.6186 0.2793 1
833 836 -0.036 0.000 0.6011 0.2992 1
833 839 -15.995 0.000 0.9260 0.7038 1
833 840 -22.166 0.000 0.4847 0.5221 1
833 841 -28.177 0.000 0.5061 0.2858 1
833 849 -47.967 0.000 0.4820 0.2826 1
833 850 -60.167 0.000 0.4940 0.3905 1
833 851 -66.083 0.000 0.4319 0.1804 1
833 861 -119.131 0.000 0.2950 0.3981 1
833 870 -348.747 0.000 0.4477 0.2524 1
833 871 -474.644 0.000 0.4565 0.2737 1
834 835 0.000 0.000 0.8030 0.4361 1
834 836 0.000 0.000 0.7674 0.4064 1
834 839 -15.959 0.000 0.7611 0.5454 1
834 841 -28.140 0.000 0.4156 0.2858 1
834 848 -47.931 0.000 0.4921 0.3340 1
834 850 -60.130 0.000 0.3353 0.2502 1
834 851 -66.047 0.000 0.6995 0.5432 1
835 836 0.000 0.000 0.9664 0.9003 1
835 839 -15.959 0.000 0.6053 0.2674 1
835 840 -22.130 0.000 0.2874 0.2421 1
835 841 -28.140 0.000 0.3611 0.2160 1
835 849 -47.931 0.000 0.3160 0.2165 1
835 850 -60.130 0.000 0.3294 0.2421 1
835 851 -66.047 0.000 0.5882 0.4361 1
835 870 -348.711 0.000 0.2727 0.1337 1
835 871 -474.608 0.000 0.2768 0.1428 1
836 839 -15.959 0.000 0.5706 0.2645 1
836 840 -22.130 0.000 0.3145 0.2593 1
836 841 -28.140 0.000 0.3378 0.1969 1
836 849 -47.931 0.000 0.3017 0.2028 1
836 850 -60.130 0.000 0.3284 0.2593 1
836 851 -66.047 0.000 0.5692 0.4256 1
836 870 -348.711 0.000 0.2578 0.1202 1
836 871 -474.608 0.000 0.2651 0.1356 1
837 844 -32.062 0.000 0.6482 0.4760 1
837 845 -32.062 0.000 0.5684 0.3457 1
837 846 -32.099 0.000 0.6953 0.5326 1
837 847 -34.115 0.000 0.4349 0.3513 1
837 860 -106.135 0.000 0.3902 0.3173 1
837 861 -117.990 0.000 0.2800 0.2456 1
837 862 -122.130 0.000 0.3314 0.2299 1
839 840 -6.171 0.000 0.2894 0.2187 1
839 841 -12.182 0.000 0.4998 0.2558 1
839 848 -31.972 0.000 0.5875 0.3340 1
839 850 -44.172 0.000 0.4058 0.2744 1
839 851 -50.088 0.000 0.4412 0.1665 1
839 870 -332.752 0.000 0.4182 0.1968 1
839 871 -458.649 0.000 0.4284 0.2220 1
840 841 -6.011 0.000 0.4448 0.4163 1
840 849 -25.801 0.000 0.3120 0.2826 1
840 850 -38.000 0.000 0.4942 0.4221 1
840 867 -146.131 0.000 0.3276 0.2332 1
840 868 -146.131 0.000 0.2971 0.1842 1
841 850 -31.990 0.000 0.6483 0.4633 1
841 852 -46.078 0.000 0.3719 0.2434 1
841 853 -46.078 0.000 0.3928 0.2434 1
841 854 -62.073 0.000 0.3501 0.2434 1
841 857 -70.115 0.000 0.3441 0.2808 1
841 865 -119.095 0.000 0.4203 0.3124 1
841 866 -119.095 0.000 0.4646 0.3321 1
841 867 -140.120 0.000 0.5757 0.4181 1
841 868 -140.120 0.000 0.5558 0.3860 1
842 848 -15.995 0.000 0.9418 0.5908 1
843 861 -85.985 0.000 0.7619 0.5951 1
844 845 -0.000 0.000 0.8760 0.7447 1
844 846 -0.037 0.000 0.4261 0.3933 1
844 870 -315.544 0.000 0.2707 0.1650 1
845 846 -0.037 0.000 0.4582 0.3753 1
845 857 -65.088 0.000 0.2815 0.2922 1
845 862 -90.068 0.000 0.2977 0.4121 1
846 847 -2.016 0.000 0.7315 0.6863 1
846 860 -74.036 0.000 0.6365 0.5661 1
846 862 -90.031 0.000 0.5886 0.4545 1
847 852 -39.000 0.000 0.3028 0.3041 1
847 853 -39.000 0.000 0.3392 0.3587 1
847 860 -72.021 0.000 0.8141 0.6644 1
847 862 -88.016 0.000 0.4856 0.3636 1
850 852 -14.088 0.000 0.4737 0.2996 1
850 853 -14.088 0.000 0.4753 0.2996 1
850 854 -30.083 0.000 0.3950 0.2917 1
850 858 -46.078 0.000 0.4121 0.3442 1
850 859 -46.078 0.000 0.3950 0.2077 1
850 861 -58.964 0.000 0.2532 0.2547 1
850 866 -87.105 0.000 0.4179 0.3113 1
850 867 -108.130 0.000 0.5071 0.2771 1
850 868 -108.130 0.000 0.4839 0.2771 1
852 853 0.000 0.000 0.8976 0.8457 1
852 854 -15.995 0.000 0.4853 0.4821 1
852 856 -15.995 0.000 0.3515 0.2912 1
852 857 -24.036 0.000 0.3878 0.3696 1
852 858 -31.990 0.000 0.3937 0.3735 1
852 859 -31.990 0.000 0.3568 0.1926 1
852 864 -73.016 0.000 0.3836 0.3223 1
852 865 -73.016 0.000 0.3962 0.3343 1
852 866 -73.016 0.000 0.4061 0.3705 1
852 867 -94.042 0.000 0.6374 0.5180 1
852 868 -94.042 0.000 0.6153 0.4691 1
853 854 -15.995 0.000 0.5296 0.5163 1
853 856 -15.995 0.000 0.4308 0.3846 1
853 857 -24.036 0.000 0.4592 0.4276 1
853 858 -31.990 0.000 0.4017 0.4045 1
853 859 -31.990 0.000 0.3641 0.2185 1
853 864 -73.016 0.000 0.4197 0.3223 1
853 865 -73.016 0.000 0.4622 0.3669 1
853 866 -73.016 0.000 0.4418 0.3705 1
853 867 -94.042 0.000 0.6467 0.5190 1
853 868 -94.042 0.000 0.6293 0.4691 1
854 856 0.000 0.000 0.8201 0.6507 1
854 857 -8.041 0.000 0.5154 0.4190 1
854 858 -15.995 0.000 0.5931 0.4876 1
854 859 -15.995 0.000 0.6407 0.5107 1
854 860 -17.026 0.000 0.8621 0.7583 1
854 864 -57.021 0.000 0.7543 0.5519 1
854 865 -57.021 0.000 0.8050 0.6406 1
854 866 -57.021 0.000 0.8220 0.6562 1
854 867 -78.047 0.000 0.3466 0.4217 1
854 868 -78.047 0.000 0.3084 0.3793 1
855 858 -15.995 0.000 0.3499 0.1672 1
856 857 -8.041 0.000 0.5797 0.5160 1
856 858 -15.995 0.000 0.4904 0.3725 1
856 859 -15.995 0.000 0.5565 0.4092 1
856 860 -17.026 0.000 0.8035 0.6257 1
856 864 -57.021 0.000 0.6909 0.4543 1
856 865 -57.021 0.000 0.7311 0.5226 1
856 866 -57.021 0.000 0.7238 0.5114 1
856 867 -78.047 0.000 0.2517 0.2316 1
857 858 -7.953 0.000 0.3177 0.2482 1
857 859 -7.953 0.000 0.2996 0.2398 1
857 864 -48.980 0.000 0.4356 0.3207 1
857 865 -48.980 0.000 0.5222 0.3972 1
857 866 -48.980 0.000 0.4991 0.4165 1
857 867 -70.005 0.000 0.4273 0.4417 1
857 868 -70.005 0.000 0.3827 0.3734 1
858 859 0.000 0.000 0.9241 0.7839 1
858 862 -17.026 0.000 0.8038 0.6617 1
858 864 -41.026 0.000 0.3500 0.2476 1
858 865 -41.027 0.000 0.3373 0.2016 1
858 866 -41.027 0.000 0.3957 0.4011 1
859 862 -17.026 0.000 0.8139 0.6440 1
859 864 -41.026 0.000 0.3894 0.3060 1
859 865 -41.027 0.000 0.3582 0.2105 1
859 866 -41.027 0.000 0.4291 0.3220 1
860 861 -11.854 0.000 0.3172 0.2524 1
860 862 -15.995 0.000 0.6486 0.5715 1
860 864 -39.995 0.000 0.3116 0.3723 1
860 865 -39.995 0.000 0.2850 0.4222 1
861 863 -21.915 0.000 0.4107 0.3963 1
864 865 -0.000 0.000 0.8777 0.7251 1
864 866 -0.000 0.000 0.8877 0.7436 1
864 867 -21.026 0.000 0.3923 0.3429 1
864 868 -21.026 0.000 0.3535 0.2977 1
865 866 0.000 0.000 0.8719 0.7049 1
865 867 -21.025 0.000 0.4262 0.4119 1
865 868 -21.025 0.000 0.3951 0.3778 1
866 867 -21.025 0.000 0.4194 0.3915 1
866 868 -21.025 0.000 0.3806 0.3581 1
867 868 0.000 0.000 0.9347 0.8212 1
867 869 -14.016 0.000 0.2976 0.2889 1
868 869 -14.016 0.000 0.3484 0.3498 1
870 871 -125.897 0.000 0.8364 0.7668 1
nf_output/library_intermediate/ 0000755 0000000 0000000 00000000000 14701257445 016006 5 ustar root root nf_output/library_intermediate/merged_results.tsv 0000644 0000000 0000000 00000556551 14701257445 021611 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
329 specs_ms.mgf *..* :2469 292 -1 0 611.161 1 1.0 0 0 382685.0 382685.0 Rutin temp/specs_ms.mgf329 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 611.161 0 GNPS2-PRIVATE-88fbe96e7bc443178f4a3f0350ddf229
367 specs_ms.mgf *..* :3597 330 -1 0 431.131 1 1.0 0 0 76663.9 76663.9 Ginkgolide A temp/specs_ms.mgf367 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 431.131 0 GNPS2-PRIVATE-61140b5702f34187a681f3708f22b138
689 specs_ms.mgf *..* :1997 652 -1 0 199.06 0 1.0 0 0 209586.0 209586.0 Syringic acid temp/specs_ms.mgf689 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 199.06 0 GNPS2-PRIVATE-980d5c48dbcc42d48dfc315acd2e8cdd
370 specs_ms.mgf *..* :3593 333 -1 0 871.263 1 1.0 0 0 130322.0 130322.0 Ginkgolide B temp/specs_ms.mgf370 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 871.263 0 GNPS2-PRIVATE-5449061a7876470f97ac89d5e8e02670
371 specs_ms.mgf *..* :3581 334 -1 0 447.126 0 1.0 0 0 10234.6 10234.6 Ginkgolide B temp/specs_ms.mgf371 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 447.126 0 GNPS2-PRIVATE-573b5f7b53bc414b800490420a581b85
372 specs_ms.mgf *..* :2782 335 -1 0 441.139 1 1.0 0 0 167840.0 167840.0 Ginkgolide C temp/specs_ms.mgf372 -1 240807_pos_phytomls_working.mgf 0.0 25 0 0.0 441.139 0 GNPS2-PRIVATE-44e93bc1173a45d1aedd514f4023a05a
373 specs_ms.mgf *..* :2807 336 -1 0 903.253 1 1.0 0 0 113356.0 113356.0 Ginkgolide C temp/specs_ms.mgf373 -1 240807_pos_phytomls_working.mgf 0.0 20 0 0.0 903.253 0 GNPS2-PRIVATE-0272148e57be455cba57c2e19d1585b4
374 specs_ms.mgf *..* :2784 337 -1 0 463.121 1 1.0 0 0 32359.3 32359.3 Ginkgolide C temp/specs_ms.mgf374 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 463.121 0 GNPS2-PRIVATE-88f1b4cb74e045b5b775ebf85407aea7
375 specs_ms.mgf *..* :2788 338 -1 0 479.095 1 1.0 0 0 19537.8 19537.8 Ginkgolide C temp/specs_ms.mgf375 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 479.095 0 GNPS2-PRIVATE-e4b53755a70b4e16a8b575e6915e1e39
376 specs_ms.mgf *..* :2531 339 -1 0 597.181 1 1.0 0 0 1436380.0 1436380.0 Eriocitrin temp/specs_ms.mgf376 -1 240807_pos_phytomls_working.mgf 0.0 27 0 0.0 597.181 0 GNPS2-PRIVATE-6ef71286c81e49e581cd85469e627c16
377 specs_ms.mgf *..* :2566 340 -1 0 619.163 1 1.0 0 0 63047.6 63047.6 Eriocitrin temp/specs_ms.mgf377 -1 240807_pos_phytomls_working.mgf 0.0 23 0 0.0 619.163 0 GNPS2-PRIVATE-3a48e916970c4113b65dae0f7dd2b630
378 specs_ms.mgf *..* :2551 341 -1 0 635.137 1 1.0 0 0 27733.1 27733.1 Eriocitrin temp/specs_ms.mgf378 -1 240807_pos_phytomls_working.mgf 0.0 24 0 0.0 635.137 0 GNPS2-PRIVATE-fa2c1e2d5eb64d5184ad6d070842ee11
379 specs_ms.mgf *..* :5848 342 -1 0 295.189 1 1.0 0 0 29679.7 29679.7 Tetramethylpyrazine temp/specs_ms.mgf379 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 295.189 0 GNPS2-PRIVATE-77fb55fa118b4051a4b11683a58ef611
380 specs_ms.mgf *..* :2001 343 -1 0 265.118 1 1.0 0 0 17275800.0 17275800.0 Phenylacetylglutamine temp/specs_ms.mgf380 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 265.118 0 GNPS2-PRIVATE-7ea8ada26bfe48b899e91b76d13a7630
381 specs_ms.mgf *..* :1977 344 -1 0 247.107 0 1.0 0 0 156714.0 156714.0 Phenylacetylglutamine temp/specs_ms.mgf381 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 247.107 0 GNPS2-PRIVATE-c0408dadb258485a98e6d75f681dbcf3
382 specs_ms.mgf *..* :1972 345 -1 0 551.211 1 1.0 0 0 104084.0 104084.0 Phenylacetylglutamine temp/specs_ms.mgf382 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 551.211 0 GNPS2-PRIVATE-74bbc0807d834f198d2675ecd7b66be5
384 specs_ms.mgf *..* :1999 347 -1 0 529.229 1 1.0 0 0 20164.3 20164.3 Phenylacetylglutamine temp/specs_ms.mgf384 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 529.229 0 GNPS2-PRIVATE-ce43dd8dcdcf4303ae76d40f7423b915
385 specs_ms.mgf *..* :1973 348 -1 0 303.074 1 1.0 0 0 25795.2 25795.2 Phenylacetylglutamine temp/specs_ms.mgf385 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 303.074 0 GNPS2-PRIVATE-2d71efa31d5d403fa45dce4454bdfd4e
687 specs_ms.mgf *..* :2217 650 -1 0 232.037 1 1.0 0 0 21036.3 21036.3 Phenylacetylglycine temp/specs_ms.mgf687 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 232.037 0 GNPS2-PRIVATE-d49de2007fed43dfbb6fc0ebc78ae6eb
368 specs_ms.mgf *..* :3601 331 -1 0 447.105 1 1.0 0 0 13157.7 13157.7 Ginkgolide A temp/specs_ms.mgf368 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 447.105 0 GNPS2-PRIVATE-c17cd225be0741d8a367bf0b9610b34f
366 specs_ms.mgf *..* :3562 329 -1 0 839.273 1 1.0 0 0 775879.0 775879.0 Ginkgolide A temp/specs_ms.mgf366 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 839.273 0 GNPS2-PRIVATE-53f239a7f8e04b0e90ead1a4f0623846
692 specs_ms.mgf *..* :4416 644 -1 0 190.086 1 1.0 0 0 222919.0 222919.0 Methyl 3-indolyacetate temp/specs_ms.mgf692 -1 240807_pos_phytomls_working.mgf 2.88983 8 0 0.000549316 190.086 0 GNPS2-PRIVATE-135c59c802ca46ef9776823f5c6530a1
365 specs_ms.mgf *..* :3551 328 -1 0 409.149 1 1.0 0 0 422033.0 422033.0 Ginkgolide A temp/specs_ms.mgf365 -1 240807_pos_phytomls_working.mgf 0.0 22 0 0.0 409.149 0 GNPS2-PRIVATE-17f752a7e7eb4916930e974a7d392f61
346 specs_ms.mgf *..* :6523 309 -1 0 205.195 1 1.0 0 0 401901.0 401901.0 trans-Nerolidol temp/specs_ms.mgf346 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 205.195 0 GNPS2-PRIVATE-09660e1c7a7b488abd61c1569def9f07
347 specs_ms.mgf *..* :6616 294 -1 0 273.258 1 1.0 0 0 4480410.0 4480410.0 Terpinolene temp/specs_ms.mgf347 -1 240807_pos_phytomls_working.mgf 0.111681 13 0 3.05176e-05 273.258 0 GNPS2-PRIVATE-649ac12a505043c2b853438d75d9594c
348 specs_ms.mgf *..* :3963 311 -1 0 482.121 0 1.0 0 0 148072.0 148072.0 Silibinin temp/specs_ms.mgf348 -1 240807_pos_phytomls_working.mgf 0.0 28 0 0.0 482.121 0 GNPS2-PRIVATE-c84dc9145fe24d9a948499e03c678d4e
349 specs_ms.mgf *..* :3948 312 -1 0 483.129 0 1.0 0 0 115843.0 115843.0 Silibinin temp/specs_ms.mgf349 -1 240807_pos_phytomls_working.mgf 0.0 25 0 0.0 483.129 0 GNPS2-PRIVATE-8a02d3fe15f649a98a702748c257bde4
350 specs_ms.mgf *..* :3992 313 -1 0 505.111 1 1.0 0 0 25993.6 25993.6 Silibinin temp/specs_ms.mgf350 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 505.111 0 GNPS2-PRIVATE-22d4877bdb0443078ec9881937f0022f
351 specs_ms.mgf *..* :3388 314 -1 0 564.127 0 1.0 0 0 309458.0 309458.0 Theaflavin temp/specs_ms.mgf351 -1 240807_pos_phytomls_working.mgf 0.0 25 0 0.0 564.127 0 GNPS2-PRIVATE-73c4f964ac6d42ef98c7e049b1b1e418
352 specs_ms.mgf *..* :3374 315 -1 0 565.134 1 1.0 0 0 382475.0 382475.0 Theaflavin temp/specs_ms.mgf352 -1 240807_pos_phytomls_working.mgf 0.0 24 0 0.0 565.134 0 GNPS2-PRIVATE-9b64eec47fd24da29160c0af123d252d
353 specs_ms.mgf *..* :3387 316 -1 0 547.123 1 1.0 0 0 273526.0 273526.0 Theaflavin temp/specs_ms.mgf353 -1 240807_pos_phytomls_working.mgf 0.0 24 0 0.0 547.123 0 GNPS2-PRIVATE-0ca744c4bbcc46d586584b4dd8faabf3
354 specs_ms.mgf *..* :3393 317 -1 0 587.116 1 1.0 0 0 20860.6 20860.6 Theaflavin temp/specs_ms.mgf354 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 587.116 0 GNPS2-PRIVATE-9bffcf361c9645a59004f26691903f88
355 specs_ms.mgf *..* :2516 318 -1 0 687.286 1 1.0 0 0 200320.0 200320.0 Secoisolariciresinol diglucoside temp/specs_ms.mgf355 -1 240807_pos_phytomls_working.mgf 0.0 24 0 0.0 687.286 0 GNPS2-PRIVATE-29d58676e07348bd866a30fc7dcc0d97
356 specs_ms.mgf *..* :2511 319 -1 0 709.268 1 1.0 0 0 373678.0 373678.0 Secoisolariciresinol diglucoside temp/specs_ms.mgf356 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 709.268 0 GNPS2-PRIVATE-b6732f67f9c24c789c27a3a0af8adf98
357 specs_ms.mgf *..* :2501 320 -1 0 725.242 1 1.0 0 0 24982.5 24982.5 Secoisolariciresinol diglucoside temp/specs_ms.mgf357 -1 240807_pos_phytomls_working.mgf 0.0 24 0 0.0 725.242 0 GNPS2-PRIVATE-8230586c758944ee9aa5144b48ba452a
360 specs_ms.mgf *..* :1447 323 -1 0 227.177 1 1.0 0 0 45867.2 45867.2 β-Caryophyllene temp/specs_ms.mgf360 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 227.177 0 GNPS2-PRIVATE-9844c1053f3d4395a8c8606baa865888
361 specs_ms.mgf *..* :3787 324 -1 0 273.076 1 1.0 0 0 487102.0 487102.0 Dihydrogenistein temp/specs_ms.mgf361 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 273.076 0 GNPS2-PRIVATE-ac81a42b78d0431fa6707d2fa1e12b49
362 specs_ms.mgf *..* :8248 325 -1 0 285.221 0 1.0 0 0 29453.0 29453.0 Retinal temp/specs_ms.mgf362 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 285.221 0 GNPS2-PRIVATE-73f64faf0c1d446bb2bb9e45511b2724
691 specs_ms.mgf *..* :2823 654 -1 0 208.097 0 1.0 0 0 840562.0 840562.0 Phenylpropionylglycine temp/specs_ms.mgf691 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 208.097 0 GNPS2-PRIVATE-8ed83165e5b7416193651ca9d5f5e783
364 specs_ms.mgf *..* :3509 327 -1 0 287.055 1 1.0 0 0 31707.7 31707.7 Luteolin temp/specs_ms.mgf364 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 287.055 0 GNPS2-PRIVATE-5dd6dfeacd214ec7802193cab547dbd2
686 specs_ms.mgf *..* :2216 649 -1 0 387.155 1 1.0 0 0 3392.78 3392.78 Phenylacetylglycine temp/specs_ms.mgf686 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 387.155 0 GNPS2-PRIVATE-02fe9ae34af2421ca0fcda8fc0f39567
685 specs_ms.mgf *..* :2206 648 -1 0 216.063 1 1.0 0 0 4363.5 4363.5 Phenylacetylglycine temp/specs_ms.mgf685 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 216.063 0 GNPS2-PRIVATE-a88d2d225944490dade422603f6bfbfa
390 specs_ms.mgf *..* :991 353 -1 0 307.081 1 1.0 0 0 175864.0 175864.0 (+)-Gallocatechin temp/specs_ms.mgf390 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 307.081 0 GNPS2-PRIVATE-281d9f2888514b318f5dd6c8d81f9dd0
684 specs_ms.mgf *..* :5357 647 -1 0 409.137 0 1.0 0 0 251226.0 251226.0 Phenylacetylglycine temp/specs_ms.mgf684 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 409.137 0 GNPS2-PRIVATE-4face8572b134194b5e4b7702f71436d
681 specs_ms.mgf *..* :4416 644 -1 0 190.086 1 1.0 0 0 222919.0 222919.0 Methyl 3-indolyacetate temp/specs_ms.mgf681 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 190.086 0 GNPS2-PRIVATE-135c59c802ca46ef9776823f5c6530a1
420 specs_ms.mgf *..* :501 383 -1 0 178.053 1 1.0 0 0 2534870.0 2534870.0 (R)C(S)S-Alliin temp/specs_ms.mgf420 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 178.053 0 GNPS2-PRIVATE-a6da226485d745679ae12df2a7f20ad3
421 specs_ms.mgf *..* :512 384 -1 0 377.081 1 1.0 0 0 72551.1 72551.1 (R)C(S)S-Alliin temp/specs_ms.mgf421 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 377.081 0 GNPS2-PRIVATE-1edceaad0be9403ea126d5d44394cf63
422 specs_ms.mgf *..* :506 385 -1 0 200.035 0 1.0 0 0 385025.0 385025.0 (R)C(S)S-Alliin temp/specs_ms.mgf422 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 200.035 0 GNPS2-PRIVATE-fe5b372e73b14feaac14e17618d862e1
423 specs_ms.mgf *..* :511 386 -1 0 355.099 1 1.0 0 0 30482.9 30482.9 (R)C(S)S-Alliin temp/specs_ms.mgf423 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 355.099 0 GNPS2-PRIVATE-63d0264b65644ca7a370efe6b7bfe0ea
424 specs_ms.mgf *..* :1909 387 -1 0 232.118 1 1.0 0 0 1040810.0 1040810.0 Suberylglycine temp/specs_ms.mgf424 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 232.118 0 GNPS2-PRIVATE-c2cd46af5ce24c79ba62c73aee9ab06a
426 specs_ms.mgf *..* :1916 389 -1 0 485.211 1 1.0 0 0 204945.0 204945.0 Suberylglycine temp/specs_ms.mgf426 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 485.211 0 GNPS2-PRIVATE-6f858232932543b8b6ee200fa0b6c832
427 specs_ms.mgf *..* :1912 390 -1 0 254.1 1 1.0 0 0 53509.3 53509.3 Suberylglycine temp/specs_ms.mgf427 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 254.1 0 GNPS2-PRIVATE-be04d8009c6f4e16b2e74fa86e5e56f9
428 specs_ms.mgf *..* :1936 391 -1 0 196.097 1 1.0 0 0 94839.4 94839.4 Suberylglycine temp/specs_ms.mgf428 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 196.097 0 GNPS2-PRIVATE-13ba7ce633724ec3a3f3f13d1c328551
429 specs_ms.mgf *..* :1922 392 -1 0 463.229 1 1.0 0 0 20657.6 20657.6 Suberylglycine temp/specs_ms.mgf429 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 463.229 0 GNPS2-PRIVATE-6a5068c8057040cf8335d5a1321aef15
430 specs_ms.mgf *..* :1923 393 -1 0 270.074 1 1.0 0 0 59424.2 59424.2 Suberylglycine temp/specs_ms.mgf430 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 270.074 0 GNPS2-PRIVATE-3310c80cf02d49ed9f79dc94cbc0de16
431 specs_ms.mgf *..* :602 394 -1 0 360.042 1 1.0 0 0 55194.5 55194.5 Sinigrin temp/specs_ms.mgf431 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 360.042 0 GNPS2-PRIVATE-6ac2bd14680a4a0492599c3010b1674b
432 specs_ms.mgf *..* :4739 395 -1 0 156.99 1 1.0 0 0 35527.4 35527.4 2-Methylmalonic acid temp/specs_ms.mgf432 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 156.99 0 GNPS2-PRIVATE-c6f8e9e28fda4383a68edadc3f9a9ef0
680 specs_ms.mgf *..* :4378 643 -1 0 189.079 0 1.0 0 0 173790.0 173790.0 Methyl 3-indolyacetate temp/specs_ms.mgf680 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 189.079 0 GNPS2-PRIVATE-f0ac64dbece04f6f8fe567c044d19746
434 specs_ms.mgf *..* :716 397 -1 0 129.066 1 1.0 0 0 4739810.0 4739810.0 Dihydrothymine temp/specs_ms.mgf434 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 129.066 0 GNPS2-PRIVATE-65ad2214da514e32ad4e3d474c7abf96
436 specs_ms.mgf *..* :1559 399 -1 0 177.016 0 1.0 0 0 17123.7 17123.7 3,5-Dihydroxybenzoic acid temp/specs_ms.mgf436 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 177.016 0 GNPS2-PRIVATE-2ccc5b2dc4784b5f9d23f4f7edf32ba7
437 specs_ms.mgf *..* :4084 400 -1 0 163.039 1 1.0 0 0 14248.9 14248.9 3-(3,4-Dihydroxyphenyl)lactic acid temp/specs_ms.mgf437 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 163.039 0 GNPS2-PRIVATE-1759bfefd30d4eab88dbb6ac82e6002d
414 specs_ms.mgf *..* :5193 377 -1 0 255.157 1 1.0 0 0 52593.8 52593.8 2-Ethylbutyric Acid temp/specs_ms.mgf414 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 255.157 0 GNPS2-PRIVATE-c9eefc115abf44e397dbf080570c30a3
413 specs_ms.mgf *..* :3124 376 -1 0 271.084 1 1.0 0 0 21441.2 21441.2 Melatonin temp/specs_ms.mgf413 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 271.084 0 GNPS2-PRIVATE-8317d3d9192e45f194f767e5b0131dc6
412 specs_ms.mgf *..* :3061 375 -1 0 465.25 1 1.0 0 0 439692.0 439692.0 Melatonin temp/specs_ms.mgf412 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 465.25 0 GNPS2-PRIVATE-3275da0ec74f470e9d1c3ac43c01d368
401 specs_ms.mgf *..* :6927 364 -1 0 901.561 1 1.0 0 0 771409.0 771409.0 Celastrol temp/specs_ms.mgf401 -1 240807_pos_phytomls_working.mgf 0.0 20 0 0.0 901.561 0 GNPS2-PRIVATE-dee5cb3b5c6f49639097cce50c917aaa
394 specs_ms.mgf *..* :5221 357 -1 0 771.19 1 1.0 0 0 1391770.0 1391770.0 Casticin temp/specs_ms.mgf394 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 771.19 0 GNPS2-PRIVATE-f8c39ec7549e4742963240b34b2b4359
395 specs_ms.mgf *..* :5216 358 -1 0 397.089 1 1.0 0 0 16431.5 16431.5 Casticin temp/specs_ms.mgf395 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 397.089 0 GNPS2-PRIVATE-9fc951c7178a483294f51a3a7346bf15
396 specs_ms.mgf *..* :5231 359 -1 0 413.063 1 1.0 0 0 6521.2 6521.2 Casticin temp/specs_ms.mgf396 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 413.063 0 GNPS2-PRIVATE-f16f9a154a06417da48792c1a6aa93c0
397 specs_ms.mgf *..* :5226 360 -1 0 787.164 1 1.0 0 0 21964.6 21964.6 Casticin temp/specs_ms.mgf397 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 787.164 0 GNPS2-PRIVATE-324c280885c64e11ac1ac6d1df34cc98
398 specs_ms.mgf *..* :6986 361 -1 0 451.284 1 1.0 0 0 1485250.0 1485250.0 Celastrol temp/specs_ms.mgf398 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 451.284 0 GNPS2-PRIVATE-e68569f79a9a4ac3a4959821ee564703
399 specs_ms.mgf *..* :6932 362 -1 0 923.543 1 1.0 0 0 707269.0 707269.0 Celastrol temp/specs_ms.mgf399 -1 240807_pos_phytomls_working.mgf 0.0 22 0 0.0 923.543 0 GNPS2-PRIVATE-58e36870e1f443f5995f079169939f9d
400 specs_ms.mgf *..* :6938 363 -1 0 473.266 1 1.0 0 0 56108.5 56108.5 Celastrol temp/specs_ms.mgf400 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 473.266 0 GNPS2-PRIVATE-7ca4b6be7fdb488382b93a1d35b84fe8
402 specs_ms.mgf *..* :8828 365 -1 0 597.394 1 1.0 0 0 37986.9 37986.9 Astaxanthin temp/specs_ms.mgf402 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 597.394 0 GNPS2-PRIVATE-f7b6c21df4b3482a814d2b9caa5e03dd
411 specs_ms.mgf *..* :3116 374 -1 0 255.11 1 1.0 0 0 24940.3 24940.3 Melatonin temp/specs_ms.mgf411 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 255.11 0 GNPS2-PRIVATE-3c40b0568b4d4a07af04b5d13e3d13b7
403 specs_ms.mgf *..* :6382 366 -1 0 610.19 0 1.0 0 0 194022.0 194022.0 Hesperidine temp/specs_ms.mgf403 -1 240807_pos_phytomls_working.mgf 0.0 26 0 0.0 610.19 0 GNPS2-PRIVATE-89d9bf1a8fd54aeaa6e8a1be9c221dd8
404 specs_ms.mgf *..* :3096 367 -1 0 611.197 1 1.0 0 0 107776.0 107776.0 Hesperidine temp/specs_ms.mgf404 -1 240807_pos_phytomls_working.mgf 0.0 30 0 0.0 611.197 0 GNPS2-PRIVATE-8c4537ec2cac47d6a8cd404ef550db54
405 specs_ms.mgf *..* :3087 368 -1 0 633.179 1 1.0 0 0 36770.8 36770.8 Hesperidine temp/specs_ms.mgf405 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 633.179 0 GNPS2-PRIVATE-1bec4eb5117344c6950264fe6c2dbb84
406 specs_ms.mgf *..* :2704 369 -1 0 625.213 1 1.0 0 0 62973.3 62973.3 Acteoside temp/specs_ms.mgf406 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 625.213 0 GNPS2-PRIVATE-b10dd8d12472490bacaa51dcd815bd06
407 specs_ms.mgf *..* :2707 370 -1 0 647.195 1 1.0 0 0 34275.7 34275.7 Acteoside temp/specs_ms.mgf407 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 647.195 0 GNPS2-PRIVATE-8980b414fda7456589d90d12759298b1
409 specs_ms.mgf *..* :3126 372 -1 0 233.128 1 1.0 0 0 10033300.0 10033300.0 Melatonin temp/specs_ms.mgf409 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 233.128 0 GNPS2-PRIVATE-88adea2234ef4c928c20d82d5e834743
410 specs_ms.mgf *..* :3067 373 -1 0 487.232 1 1.0 0 0 93606.0 93606.0 Melatonin temp/specs_ms.mgf410 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 487.232 0 GNPS2-PRIVATE-d68966f0d2c641f6a9b8dfdd10bfff30
345 specs_ms.mgf *..* :3273 308 -1 0 229.047 0 1.0 0 0 17035.6 17035.6 Scoparone temp/specs_ms.mgf345 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 229.047 0 GNPS2-PRIVATE-b6f61d97684947d9ad4036da0588ea6c
693 specs_ms.mgf *..* :2832 656 -1 0 230.079 1 1.0 0 0 10572.8 10572.8 Phenylpropionylglycine temp/specs_ms.mgf693 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 230.079 0 GNPS2-PRIVATE-61809e8697cb4ff6b0319236534fbe2f
237 specs_ms.mgf *..* :5789 200 -1 0 309.052 1 1.0 0 0 22709.2 22709.2 Imperatorin temp/specs_ms.mgf237 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 309.052 0 GNPS2-PRIVATE-d4a3a46296f04234aeb124d8f2ae58a7
264 specs_ms.mgf *..* :2336 227 -1 0 581.188 1 1.0 0 0 42063.3 42063.3 L-N-(1H-Indol-3-ylacetyl)aspartic acid temp/specs_ms.mgf264 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 581.188 0 GNPS2-PRIVATE-c4ae0e1bd8534e71bd0f04dd722927d8
266 specs_ms.mgf *..* :2354 229 -1 0 619.144 1 1.0 0 0 46332.2 46332.2 L-N-(1H-Indol-3-ylacetyl)aspartic acid temp/specs_ms.mgf266 -1 240807_pos_phytomls_working.mgf 0.0 20 0 0.0 619.144 0 GNPS2-PRIVATE-a1da77ce544b4b569cf9e811f6ef5cd4
267 specs_ms.mgf *..* :4213 230 -1 0 302.079 0 1.0 0 0 380550.0 380550.0 Hesperetin temp/specs_ms.mgf267 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 302.079 0 GNPS2-PRIVATE-419234054e7c450e98b4de49f9219c30
270 specs_ms.mgf *..* :3977 233 -1 0 393.131 1 1.0 0 0 33354.0 33354.0 Isoxanthohumol B temp/specs_ms.mgf270 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 393.131 0 GNPS2-PRIVATE-6ee1ddd2ba5848ab9dd030a0d498794f
271 specs_ms.mgf *..* :2668 234 -1 0 448.101 0 1.0 0 0 560409.0 560409.0 Luteolin-7-glucoside temp/specs_ms.mgf271 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 448.101 0 GNPS2-PRIVATE-12d84b1fb4b2454482073c13f8855b89
272 specs_ms.mgf *..* :2671 235 -1 0 449.108 1 1.0 0 0 2810670.0 2810670.0 Luteolin-7-glucoside temp/specs_ms.mgf272 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 449.108 0 GNPS2-PRIVATE-b11bc34f8db04e669adecf2687ca8b5c
273 specs_ms.mgf *..* :2662 236 -1 0 897.208 1 1.0 0 0 35256.4 35256.4 Luteolin-7-glucoside temp/specs_ms.mgf273 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 897.208 0 GNPS2-PRIVATE-46e627cafdc14d33beb863a2b5e15ee8
646 specs_ms.mgf *..* :1489 609 -1 0 703.148 1 1.0 0 0 36944.1 36944.1 Aesculin temp/specs_ms.mgf646 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 703.148 0 GNPS2-PRIVATE-01303dff1f1f4b96aeb3cb524fbf564f
276 specs_ms.mgf *..* :3628 239 -1 0 957.505 1 1.0 0 0 382839.0 382839.0 Madecassoside temp/specs_ms.mgf276 -1 240807_pos_phytomls_working.mgf 0.0 27 0 0.0 957.505 0 GNPS2-PRIVATE-1b8a2ec059aa46699b6840848f795056
277 specs_ms.mgf *..* :3626 240 -1 0 997.498 1 1.0 0 0 1024440.0 1024440.0 Madecassoside temp/specs_ms.mgf277 -1 240807_pos_phytomls_working.mgf 0.0 35 0 0.0 997.498 0 GNPS2-PRIVATE-db96b06ee9304953bd29f8a1f3b80c89
706 specs_ms.mgf *..* :3323 669 -1 0 665.191 1 1.0 0 0 730157.0 730157.0 Sanguinarine temp/specs_ms.mgf706 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 665.191 0 GNPS2-PRIVATE-62bc53e5124948f3a42619ed205695fc
282 specs_ms.mgf *..* :399 245 -1 0 161.096 0 1.0 0 0 10855.7 10855.7 Methyleugenol temp/specs_ms.mgf282 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 161.096 0 GNPS2-PRIVATE-c2702702a670450782033edd74f05d96
283 specs_ms.mgf *..* :5189 246 -1 0 225.149 1 1.0 0 0 13492.9 13492.9 Methyl Jasmonate temp/specs_ms.mgf283 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 225.149 0 GNPS2-PRIVATE-bfbd1faf7834477e8e2d8d02b8247707
285 specs_ms.mgf *..* :5294 248 -1 0 271.06 1 1.0 0 0 33872.6 33872.6 Norizalpinin temp/specs_ms.mgf285 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 271.06 0 GNPS2-PRIVATE-ac8c2b030d3e4981bb9d5b2bfd747fbc
286 specs_ms.mgf *..* :4053 249 -1 0 286.048 0 1.0 0 0 67210.7 67210.7 Kaempferol temp/specs_ms.mgf286 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 286.048 0 GNPS2-PRIVATE-54832ab5f4e74dbe921743cf23758157
288 specs_ms.mgf *..* :3016 251 -1 0 319.045 1 1.0 0 0 107969.0 107969.0 Myricetin temp/specs_ms.mgf288 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 319.045 0 GNPS2-PRIVATE-76e7a137ed504ab590f3413e8a9674dd
289 specs_ms.mgf *..* :1314 252 -1 0 354.095 0 1.0 0 0 45438.6 45438.6 Neochlorogenic acid temp/specs_ms.mgf289 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 354.095 0 GNPS2-PRIVATE-d7a2006ee7704ca5b4a8f5058c4d9f4e
290 specs_ms.mgf *..* :1326 253 -1 0 355.102 1 1.0 0 0 106472.0 106472.0 Neochlorogenic acid temp/specs_ms.mgf290 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 355.102 0 GNPS2-PRIVATE-daea0f03a4444a0584cdff3273f18c3a
265 specs_ms.mgf *..* :2337 228 -1 0 329.053 1 1.0 0 0 51197.3 51197.3 L-N-(1H-Indol-3-ylacetyl)aspartic acid temp/specs_ms.mgf265 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 329.053 0 GNPS2-PRIVATE-ae625be3614f4f619d2afaf44bb197df
263 specs_ms.mgf *..* :2322 226 -1 0 313.079 1 1.0 0 0 36683.0 36683.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid temp/specs_ms.mgf263 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 313.079 0 GNPS2-PRIVATE-eb0467277b4449b48effe27d4b68949d
342 specs_ms.mgf *..* :2532 305 -1 0 215.031 1 1.0 0 0 15275.6 15275.6 Scopoletin temp/specs_ms.mgf342 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 215.031 0 GNPS2-PRIVATE-299fe5d2c52a4857ac4f1be12d522230
262 specs_ms.mgf *..* :2333 225 -1 0 603.17 1 1.0 0 0 306573.0 306573.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid temp/specs_ms.mgf262 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 603.17 0 GNPS2-PRIVATE-191310e85725409095ee285789c0535d
241 specs_ms.mgf *..* :5436 204 -1 0 317.172 1 1.0 0 0 4368.77 4368.77 Gingerol temp/specs_ms.mgf241 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 317.172 0 GNPS2-PRIVATE-82cf918542154ce29e8664cc8dd7b4c0
243 specs_ms.mgf *..* :5462 206 -1 0 333.146 1 1.0 0 0 15711.4 15711.4 Gingerol temp/specs_ms.mgf243 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 333.146 0 GNPS2-PRIVATE-633fdf3add4b4562bb266f648a69584a
245 specs_ms.mgf *..* :6459 208 -1 0 453.336 1 1.0 0 0 241683.0 241683.0 Glycyrrhetinic acid temp/specs_ms.mgf245 -1 240807_pos_phytomls_working.mgf 0.0 26 0 0.0 453.336 0 GNPS2-PRIVATE-99e22e088be04ead9d997c6632a78b96
246 specs_ms.mgf *..* :6463 209 -1 0 963.668 1 1.0 0 0 876933.0 876933.0 Glycyrrhetinic acid temp/specs_ms.mgf246 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 963.668 0 GNPS2-PRIVATE-ab6fdd86559446668281bd17054ee4de
247 specs_ms.mgf *..* :6473 210 -1 0 493.329 0 1.0 0 0 28391.1 28391.1 Glycyrrhetinic acid temp/specs_ms.mgf247 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 493.329 0 GNPS2-PRIVATE-b18755507f60417ab7a7345c40df1e52
248 specs_ms.mgf *..* :6454 211 -1 0 941.687 1 1.0 0 0 5959970.0 5959970.0 Glycyrrhetinic acid temp/specs_ms.mgf248 -1 240807_pos_phytomls_working.mgf 0.0 27 0 0.0 941.687 0 GNPS2-PRIVATE-4fb7508737b046209c8db8f33c9498b9
249 specs_ms.mgf *..* :3174 212 -1 0 610.19 1 1.0 0 0 274296.0 274296.0 Hesperetin 7-neohesperidoside temp/specs_ms.mgf249 -1 240807_pos_phytomls_working.mgf 0.0 26 0 0.0 610.19 0 GNPS2-PRIVATE-4584c156cfd34764bc05906e2ad61868
250 specs_ms.mgf *..* :3236 213 -1 0 611.197 1 1.0 0 0 64365.2 64365.2 Hesperetin 7-neohesperidoside temp/specs_ms.mgf250 -1 240807_pos_phytomls_working.mgf 0.0 27 0 0.0 611.197 0 GNPS2-PRIVATE-96308277eebc4d1faba242ebc59675a9
251 specs_ms.mgf *..* :3207 214 -1 0 593.186 1 1.0 0 0 93900.4 93900.4 Hesperetin 7-neohesperidoside temp/specs_ms.mgf251 -1 240807_pos_phytomls_working.mgf 0.0 29 0 0.0 593.186 0 GNPS2-PRIVATE-592b3eacef01472da6d12956c806c068
252 specs_ms.mgf *..* :3181 215 -1 0 633.179 1 1.0 0 0 64316.8 64316.8 Hesperetin 7-neohesperidoside temp/specs_ms.mgf252 -1 240807_pos_phytomls_working.mgf 0.0 23 0 0.0 633.179 0 GNPS2-PRIVATE-e08d991cba364354bb700d084764c44c
253 specs_ms.mgf *..* :3199 216 -1 0 649.153 1 1.0 0 0 28518.5 28518.5 Hesperetin 7-neohesperidoside temp/specs_ms.mgf253 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 649.153 0 GNPS2-PRIVATE-03a7768448db4674ac0aa9a3bc1084d7
709 specs_ms.mgf *..* :5651 672 -1 0 767.231 1 1.0 0 0 8168140.0 8168140.0 Tangeretin temp/specs_ms.mgf709 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 767.231 0 GNPS2-PRIVATE-52d842a66b3b476ab8a55f80159dd457
255 specs_ms.mgf *..* :4858 218 -1 0 367.094 1 1.0 0 0 17134.6 17134.6 Menadione temp/specs_ms.mgf255 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 367.094 0 GNPS2-PRIVATE-812f9f9e99344bb8a7e482f7e7beaabe
708 specs_ms.mgf *..* :6173 671 -1 0 355.117 1 1.0 0 0 136057.0 136057.0 Tangeretin temp/specs_ms.mgf708 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 355.117 0 GNPS2-PRIVATE-e770a25ba5544cc79a2bfb6a5794e24b
257 specs_ms.mgf *..* :4869 220 -1 0 383.068 1 1.0 0 0 18063.3 18063.3 Menadione temp/specs_ms.mgf257 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 383.068 0 GNPS2-PRIVATE-30d6eb1996e6486987b9320988cf5002
259 specs_ms.mgf *..* :2329 222 -1 0 290.09 0 1.0 0 0 643346.0 643346.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid temp/specs_ms.mgf259 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 290.09 0 GNPS2-PRIVATE-5290e5bd76e34529be77db720ce080fb
260 specs_ms.mgf *..* :2313 223 -1 0 291.098 1 1.0 0 0 443977.0 443977.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid temp/specs_ms.mgf260 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 291.098 0 GNPS2-PRIVATE-2d0f4e93b33840f7a653f5b4268a1129
291 specs_ms.mgf *..* :1293 254 -1 0 377.084 1 1.0 0 0 27102.5 27102.5 Neochlorogenic acid temp/specs_ms.mgf291 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 377.084 0 GNPS2-PRIVATE-297c07ce908e4d5985f9efcb7b491e97
292 specs_ms.mgf *..* :5376 255 -1 0 403.139 1 1.0 0 0 5236020.0 5236020.0 Nobiletin temp/specs_ms.mgf292 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 403.139 0 GNPS2-PRIVATE-f510067acb3f44428a6e52b24d7263a7
293 specs_ms.mgf *..* :5331 256 -1 0 827.252 1 1.0 0 0 2698400.0 2698400.0 Nobiletin temp/specs_ms.mgf293 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 827.252 0 GNPS2-PRIVATE-c33b47d3e334421e877726260a1ded36
295 specs_ms.mgf *..* :5334 258 -1 0 441.095 1 1.0 0 0 22158.7 22158.7 Nobiletin temp/specs_ms.mgf295 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 441.095 0 GNPS2-PRIVATE-e3dcb4b532934531a5d8303ede37b479
321 specs_ms.mgf *..* :1956 284 -1 0 439.1 1 1.0 0 0 36337.4 36337.4 Puerarin temp/specs_ms.mgf321 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 439.1 0 GNPS2-PRIVATE-2b511a6cd6494f6eb854827649f25503
322 specs_ms.mgf *..* :1964 285 -1 0 833.229 1 1.0 0 0 26396.5 26396.5 Puerarin temp/specs_ms.mgf322 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 833.229 0 GNPS2-PRIVATE-a7a730f45b0e4b089c2281d8f1d002f4
323 specs_ms.mgf *..* :1823 286 -1 0 455.074 1 1.0 0 0 24261.5 24261.5 Puerarin temp/specs_ms.mgf323 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 455.074 0 GNPS2-PRIVATE-c998cf3db1e141348504c721669ee682
324 specs_ms.mgf *..* :2873 287 -1 0 449.108 1 1.0 0 0 310122.0 310122.0 Quercitrin temp/specs_ms.mgf324 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 449.108 0 GNPS2-PRIVATE-e379c60c4ac744f68a406a9911ab0a30
325 specs_ms.mgf *..* :2887 288 -1 0 919.19 1 1.0 0 0 208310.0 208310.0 Quercitrin temp/specs_ms.mgf325 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 919.19 0 GNPS2-PRIVATE-7e706bbb156345178d9085be327d9f4b
326 specs_ms.mgf *..* :2877 289 -1 0 471.09 1 1.0 0 0 101842.0 101842.0 Quercitrin temp/specs_ms.mgf326 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 471.09 0 GNPS2-PRIVATE-402ba41d31f842a496e274261e72df81
327 specs_ms.mgf *..* :2907 290 -1 0 487.064 1 1.0 0 0 21002.6 21002.6 Quercitrin temp/specs_ms.mgf327 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 487.064 0 GNPS2-PRIVATE-5e99803c94304a9eae4ab6e1dfdbfd56
328 specs_ms.mgf *..* :2558 291 -1 0 479.082 1 1.0 0 0 932267.0 932267.0 Quercetin 3-O-glucuronide temp/specs_ms.mgf328 -1 240807_pos_phytomls_working.mgf 0.0 22 0 0.0 479.082 0 GNPS2-PRIVATE-029dc9cca17649d28634244bd3e84f34
699 specs_ms.mgf *..* :2548 662 -1 0 471.126 1 1.0 0 0 16499.1 16499.1 Sinapic acid temp/specs_ms.mgf699 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 471.126 0 GNPS2-PRIVATE-c1ac76403bcd41039f5cd02af72e88bd
330 specs_ms.mgf *..* :2531 293 -1 0 633.143 1 1.0 0 0 93535.4 93535.4 Rutin temp/specs_ms.mgf330 -1 240807_pos_phytomls_working.mgf 0.0 22 0 0.0 633.143 0 GNPS2-PRIVATE-61ff05ddfcd14e459ad894d042fc52fe
331 specs_ms.mgf *..* :6616 294 -1 0 273.258 1 1.0 0 0 4480410.0 4480410.0 Terpinolene temp/specs_ms.mgf331 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 273.258 0 GNPS2-PRIVATE-649ac12a505043c2b853438d75d9594c
335 specs_ms.mgf *..* :2726 298 -1 0 178.035 1 1.0 0 0 11913200.0 11913200.0 Sulforaphane temp/specs_ms.mgf335 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 178.035 0 GNPS2-PRIVATE-b6c10f4bcd044e979670eef2767a0a5a
336 specs_ms.mgf *..* :2723 299 -1 0 377.046 0 1.0 0 0 22584.9 22584.9 Sulforaphane temp/specs_ms.mgf336 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 377.046 0 GNPS2-PRIVATE-192c90f7b31e47039a63e7ebdbbcd9c2
695 specs_ms.mgf *..* :2838 658 -1 0 246.053 1 1.0 0 0 44500.1 44500.1 Phenylpropionylglycine temp/specs_ms.mgf695 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 246.053 0 GNPS2-PRIVATE-f4e7878a22b4401f8006698db636960c
338 specs_ms.mgf *..* :2698 301 -1 0 355.064 1 1.0 0 0 39328.6 39328.6 Sulforaphane temp/specs_ms.mgf338 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 355.064 0 GNPS2-PRIVATE-5b46855abd844ff6b52ca6bebda6bb5e
339 specs_ms.mgf *..* :2718 302 -1 0 215.991 0 1.0 0 0 8298.08 8298.08 Sulforaphane temp/specs_ms.mgf339 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 215.991 0 GNPS2-PRIVATE-512b3b3e148a4a838ce7e0c038d0fcc0
694 specs_ms.mgf *..* :2858 657 -1 0 415.186 1 1.0 0 0 16096.7 16096.7 Phenylpropionylglycine temp/specs_ms.mgf694 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 415.186 0 GNPS2-PRIVATE-ac9910878c8d4f1d8bbf1578f30542c0
320 specs_ms.mgf *..* :1943 283 -1 0 855.211 1 1.0 0 0 205820.0 205820.0 Puerarin temp/specs_ms.mgf320 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 855.211 0 GNPS2-PRIVATE-724c52f47a7449a999c805f931bcb749
318 specs_ms.mgf *..* :2243 281 -1 0 649.375 0 1.0 0 0 135063.0 135063.0 Quinine temp/specs_ms.mgf318 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 649.375 0 GNPS2-PRIVATE-dacc982f0fb8429dbfbb92534f687c83
316 specs_ms.mgf *..* :5643 279 -1 0 324.1 0 1.0 0 0 12155.4 12155.4 Piperine temp/specs_ms.mgf316 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 324.1 0 GNPS2-PRIVATE-d3f5c80da10c4298a069373c2adf6250
702 specs_ms.mgf *..* :3131 665 -1 0 275.091 1 1.0 0 0 1359990.0 1359990.0 Phloretin temp/specs_ms.mgf702 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 275.091 0 GNPS2-PRIVATE-ecd2a3e3f9c9424fbc66a0a40f579441
296 specs_ms.mgf *..* :5346 259 -1 0 843.226 0 1.0 0 0 64697.4 64697.4 Nobiletin temp/specs_ms.mgf296 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 843.226 0 GNPS2-PRIVATE-bf92759f5a5f4a4f862e9a6b810bc99b
297 specs_ms.mgf *..* :7268 260 -1 0 457.368 1 1.0 0 0 38199.2 38199.2 Oleanolic acid temp/specs_ms.mgf297 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 457.368 0 GNPS2-PRIVATE-69c6c29accb640b09d8b26a5f042d0e0
298 specs_ms.mgf *..* :7306 261 -1 0 439.357 1 1.0 0 0 764330.0 764330.0 Oleanolic acid temp/specs_ms.mgf298 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 439.357 0 GNPS2-PRIVATE-62270064613749d0a0780a6f64853378
299 specs_ms.mgf *..* :3361 262 -1 0 541.192 1 1.0 0 0 256714.0 256714.0 Oleuropein temp/specs_ms.mgf299 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 541.192 0 GNPS2-PRIVATE-ac8dc09cc04944cd98840585478626d3
300 specs_ms.mgf *..* :3368 263 -1 0 523.18 1 1.0 0 0 190954.0 190954.0 Oleuropein temp/specs_ms.mgf300 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 523.18 0 GNPS2-PRIVATE-8bcf60beb3674c23aa2924282d853fb0
301 specs_ms.mgf *..* :3353 264 -1 0 563.174 1 1.0 0 0 304668.0 304668.0 Oleuropein temp/specs_ms.mgf301 -1 240807_pos_phytomls_working.mgf 0.0 23 0 0.0 563.174 0 GNPS2-PRIVATE-4e729ec8c5c94c188679085e2252a40f
302 specs_ms.mgf *..* :3367 265 -1 0 579.147 1 1.0 0 0 52951.6 52951.6 Oleuropein temp/specs_ms.mgf302 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 579.147 0 GNPS2-PRIVATE-2e4fd2aea0b541a6a4ef95055955fb54
304 specs_ms.mgf *..* :5866 267 -1 0 300.29 1 1.0 0 0 37808600.0 37808600.0 Sphingosine temp/specs_ms.mgf304 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 300.29 0 GNPS2-PRIVATE-44fea6bbdfb74d4d861ef8f35b8a9be0
315 specs_ms.mgf *..* :6246 278 -1 0 571.28 1 1.0 0 0 1121770.0 1121770.0 Piperine temp/specs_ms.mgf315 -1 240807_pos_phytomls_working.mgf 0.0 31 0 0.0 571.28 0 GNPS2-PRIVATE-66da8f5011fb4226a6c17c89075ced75
306 specs_ms.mgf *..* :6343 269 -1 0 322.272 1 1.0 0 0 21776.8 21776.8 Sphingosine temp/specs_ms.mgf306 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 322.272 0 GNPS2-PRIVATE-4589c32070014b339b103572656d71af
307 specs_ms.mgf *..* :1903 270 -1 0 167.034 0 1.0 0 0 39483.4 39483.4 Phthalic acid temp/specs_ms.mgf307 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 167.034 0 GNPS2-PRIVATE-777d96e6fc114a5884bf5a89f521f426
701 specs_ms.mgf *..* :4188 664 -1 0 274.084 1 1.0 0 0 20151.3 20151.3 Phloretin temp/specs_ms.mgf701 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 274.084 0 GNPS2-PRIVATE-8750b9534cdd4a13b961d8957e711058
700 specs_ms.mgf *..* :2527 663 -1 0 449.144 1 1.0 0 0 81695.9 81695.9 Sinapic acid temp/specs_ms.mgf700 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 449.144 0 GNPS2-PRIVATE-8bba26f4f95b498f9cfcec6dfd428b8e
312 specs_ms.mgf *..* :5691 275 -1 0 286.144 1 1.0 0 0 38392100.0 38392100.0 Piperine temp/specs_ms.mgf312 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 286.144 0 GNPS2-PRIVATE-cfabf6f72a7c4b5394b6d2a82612d725
313 specs_ms.mgf *..* :5586 276 -1 0 593.262 1 1.0 0 0 1595910.0 1595910.0 Piperine temp/specs_ms.mgf313 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 593.262 0 GNPS2-PRIVATE-203d77a02a204da085547643fcb16f2b
314 specs_ms.mgf *..* :5686 277 -1 0 308.126 1 1.0 0 0 26799.9 26799.9 Piperine temp/specs_ms.mgf314 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 308.126 0 GNPS2-PRIVATE-eb34c3bef8664f98ae5886935b21b915
439 specs_ms.mgf *..* :3688 402 -1 0 239.091 1 1.0 0 0 406740.0 406740.0 3,4,5-Trimethoxycinnamic acid temp/specs_ms.mgf439 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 239.091 0 GNPS2-PRIVATE-ce68ea7483014c42a43a80830605262a
678 specs_ms.mgf *..* :3926 641 -1 0 959.521 1 1.0 0 0 851738.0 851738.0 Asiaticoside temp/specs_ms.mgf678 -1 240807_pos_phytomls_working.mgf 0.0 34 0 0.0 959.521 0 GNPS2-PRIVATE-2fdba8a62aa3412fb52995d1dc32f746
676 specs_ms.mgf *..* :2968 639 -1 0 865.219 1 1.0 0 0 75768.1 75768.1 Cosmosiin temp/specs_ms.mgf676 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 865.219 0 GNPS2-PRIVATE-aaa2c7b9edd14e60aa90d5b1b1f7357b
570 specs_ms.mgf *..* :576 533 -1 0 180.052 1 1.0 0 0 279268.0 279268.0 Isoxanthopterin temp/specs_ms.mgf570 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 180.052 0 GNPS2-PRIVATE-d4d60b2d5bf9438d889bdb36e699b06d
572 specs_ms.mgf *..* :2673 535 -1 0 347.149 1 1.0 0 0 20082.2 20082.2 Gibberellin A3 temp/specs_ms.mgf572 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 347.149 0 GNPS2-PRIVATE-0267fa86c84d454ea733174b19d86f6f
654 specs_ms.mgf *..* :2511 617 -1 0 465.103 1 1.0 0 0 433259.0 433259.0 Quercetin 3-galactoside temp/specs_ms.mgf654 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 465.103 0 GNPS2-PRIVATE-e77b42212e2645b8b1703cff47d25f9a
574 specs_ms.mgf *..* :2663 537 -1 0 311.128 1 1.0 0 0 196150.0 196150.0 Gibberellin A3 temp/specs_ms.mgf574 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 311.128 0 GNPS2-PRIVATE-d3739809f51f4b7cb7fa2e68a2dc5c3e
575 specs_ms.mgf *..* :2951 538 -1 0 581.186 1 1.0 0 0 328454.0 328454.0 Naringin temp/specs_ms.mgf575 -1 240807_pos_phytomls_working.mgf 0.0 27 0 0.0 581.186 0 GNPS2-PRIVATE-5aa95de3be3d444fa5009489d0353265
576 specs_ms.mgf *..* :2958 539 -1 0 603.168 1 1.0 0 0 57345.0 57345.0 Naringin temp/specs_ms.mgf576 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 603.168 0 GNPS2-PRIVATE-7503c14319af45a2af258bb0e3db5cab
577 specs_ms.mgf *..* :2974 540 -1 0 619.142 1 1.0 0 0 15571.2 15571.2 Naringin temp/specs_ms.mgf577 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 619.142 0 GNPS2-PRIVATE-e93b300b78324fd8a51fefa033d6c97d
578 specs_ms.mgf *..* :3032 541 -1 0 609.181 1 1.0 0 0 1001090.0 1001090.0 Diosmin temp/specs_ms.mgf578 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 609.181 0 GNPS2-PRIVATE-ba7ce80d361c4076b774126209a473ca
579 specs_ms.mgf *..* :3038 542 -1 0 631.163 1 1.0 0 0 41103.5 41103.5 Diosmin temp/specs_ms.mgf579 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 631.163 0 GNPS2-PRIVATE-9aaf82a57240471daf9eba4194bbefa5
583 specs_ms.mgf *..* :727 546 -1 0 355.087 1 1.0 0 0 21939.1 21939.1 7-Methylxanthine temp/specs_ms.mgf583 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 355.087 0 GNPS2-PRIVATE-707a407681bb41139357295d4a915145
584 specs_ms.mgf *..* :734 547 -1 0 189.038 0 1.0 0 0 15367.3 15367.3 7-Methylxanthine temp/specs_ms.mgf584 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 189.038 0 GNPS2-PRIVATE-a7c33c698428478d9c2cfae225f8f92d
585 specs_ms.mgf *..* :722 548 -1 0 333.105 1 1.0 0 0 30041.5 30041.5 7-Methylxanthine temp/specs_ms.mgf585 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 333.105 0 GNPS2-PRIVATE-2570415726044e1c90c4e42aa677f203
586 specs_ms.mgf *..* :1936 549 -1 0 291.086 1 1.0 0 0 2060410.0 2060410.0 (-)-Epicatechin temp/specs_ms.mgf586 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 291.086 0 GNPS2-PRIVATE-30c7b64ba1f14ade95b16eecc6f4fcc3
587 specs_ms.mgf *..* :1954 550 -1 0 273.075 1 1.0 0 0 83602.7 83602.7 (-)-Epicatechin temp/specs_ms.mgf587 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 273.075 0 GNPS2-PRIVATE-49de851aae724e8fad0918c855ff01ba
588 specs_ms.mgf *..* :1952 551 -1 0 603.147 1 1.0 0 0 56200.0 56200.0 (-)-Epicatechin temp/specs_ms.mgf588 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 603.147 0 GNPS2-PRIVATE-49962c8ba958428f90f595a4b5c6436b
589 specs_ms.mgf *..* :496 552 -1 0 298.115 1 1.0 0 0 6981500.0 6981500.0 7-Methylguanosine temp/specs_ms.mgf589 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 298.115 0 GNPS2-PRIVATE-07bb609f9aa44952bc50948f51d364a3
590 specs_ms.mgf *..* :1912 553 -1 0 423.092 1 1.0 0 0 604609.0 604609.0 Mangiferin temp/specs_ms.mgf590 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 423.092 0 GNPS2-PRIVATE-213455cf77c840489a2d8f3c5caa7e8e
653 specs_ms.mgf *..* :3412 616 -1 0 457.09 1 1.0 0 0 24650.6 24650.6 Aloin temp/specs_ms.mgf653 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 457.09 0 GNPS2-PRIVATE-5135f08b62b548a493766804537869c9
571 specs_ms.mgf *..* :589 534 -1 0 202.034 0 1.0 0 0 274568.0 274568.0 Isoxanthopterin temp/specs_ms.mgf571 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 202.034 0 GNPS2-PRIVATE-fa3ef042b1d742d38c56614c21e15ee9
655 specs_ms.mgf *..* :2513 618 -1 0 487.085 1 1.0 0 0 81160.2 81160.2 Quercetin 3-galactoside temp/specs_ms.mgf655 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 487.085 0 GNPS2-PRIVATE-993588f127f641c08d81f06401db69e7
675 specs_ms.mgf *..* :2977 638 -1 0 455.095 1 1.0 0 0 22370.0 22370.0 Cosmosiin temp/specs_ms.mgf675 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 455.095 0 GNPS2-PRIVATE-de87e19a07c943269180342621cd20f6
566 specs_ms.mgf *..* :2666 529 -1 0 267.136 1 1.0 0 0 185673.0 185673.0 2-Phenylethanol temp/specs_ms.mgf566 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 267.136 0 GNPS2-PRIVATE-64c093658ed341f582cf5f5491c662ab
544 specs_ms.mgf *..* :747 507 -1 0 297.048 1 1.0 0 0 14712.8 14712.8 Ribothymidine temp/specs_ms.mgf544 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 297.048 0 GNPS2-PRIVATE-c33ac4c76c544511b282f28fccad5669
545 specs_ms.mgf *..* :1482 508 -1 0 269.101 1 1.0 0 0 285664.0 285664.0 Salicin temp/specs_ms.mgf545 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 269.101 0 GNPS2-PRIVATE-10175fdff53849ef85a889097807847f
546 specs_ms.mgf *..* :1481 509 -1 0 595.2 1 1.0 0 0 121744.0 121744.0 Salicin temp/specs_ms.mgf546 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 595.2 0 GNPS2-PRIVATE-8252e89b5cd74e2a934fd3c6dd5796b0
659 specs_ms.mgf *..* :5609 622 -1 0 411.027 1 1.0 0 0 18920.0 18920.0 Angelicin temp/specs_ms.mgf659 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 411.027 0 GNPS2-PRIVATE-6cf5db6d69424e54a181ca7ff8a72e02
548 specs_ms.mgf *..* :1486 511 -1 0 573.218 1 1.0 0 0 10448.0 10448.0 Salicin temp/specs_ms.mgf548 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 573.218 0 GNPS2-PRIVATE-b8218f7f295442cfbbc49e20f891d68f
549 specs_ms.mgf *..* :1477 512 -1 0 325.068 1 1.0 0 0 10217.6 10217.6 Salicin temp/specs_ms.mgf549 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 325.068 0 GNPS2-PRIVATE-1166bd141bb546a9a75a09e32b76c82e
658 specs_ms.mgf *..* :5528 621 -1 0 373.071 1 1.0 0 0 146875.0 146875.0 Angelicin temp/specs_ms.mgf658 -1 240807_pos_phytomls_working.mgf 0.0 24 0 0.0 373.071 0 GNPS2-PRIVATE-e11f034b8c31434b8f30a5b258e0919b
657 specs_ms.mgf *..* :5602 620 -1 0 395.053 1 1.0 0 0 27286.3 27286.3 Angelicin temp/specs_ms.mgf657 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 395.053 0 GNPS2-PRIVATE-23b61f6d39f6433f9923b346f1218c73
554 specs_ms.mgf *..* :547 517 -1 0 371.19 0 1.0 0 0 34953.5 34953.5 L-Theanine temp/specs_ms.mgf554 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 371.19 0 GNPS2-PRIVATE-eb4725d51cce482fbe97be9508dbcb65
557 specs_ms.mgf *..* :612 520 -1 0 199.084 0 1.0 0 0 29972.9 29972.9 (−)-Cotinine temp/specs_ms.mgf557 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 199.084 0 GNPS2-PRIVATE-acfc772791f54211bd21a580aa7f7e4e
558 specs_ms.mgf *..* :617 521 -1 0 353.197 1 1.0 0 0 13972.3 13972.3 (−)-Cotinine temp/specs_ms.mgf558 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 353.197 0 GNPS2-PRIVATE-65dd3dc622574f6b9a557c53449f3047
560 specs_ms.mgf *..* :718 523 -1 0 365.095 0 1.0 0 0 79906.4 79906.4 1-Methyluric acid temp/specs_ms.mgf560 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 365.095 0 GNPS2-PRIVATE-fdc70ba058ca40ce84e63ea6582d2bcb
561 specs_ms.mgf *..* :2662 524 -1 0 433.113 1 1.0 0 0 951014.0 951014.0 Genistin temp/specs_ms.mgf561 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 433.113 0 GNPS2-PRIVATE-9d0e6fdf96d640f791d09bd1421d99a5
562 specs_ms.mgf *..* :2313 525 -1 0 449.108 1 1.0 0 0 114750.0 114750.0 Orientin temp/specs_ms.mgf562 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 449.108 0 GNPS2-PRIVATE-5139afe4e9d6484298af5877f1242ddb
563 specs_ms.mgf *..* :2466 526 -1 0 465.103 1 1.0 0 0 443401.0 443401.0 Myricitrin temp/specs_ms.mgf563 -1 240807_pos_phytomls_working.mgf 0.0 23 0 0.0 465.103 0 GNPS2-PRIVATE-6b5928645d9145d7a250883caf5f5daf
564 specs_ms.mgf *..* :2482 527 -1 0 951.18 1 1.0 0 0 121909.0 121909.0 Myricitrin temp/specs_ms.mgf564 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 951.18 0 GNPS2-PRIVATE-54d0c0ccaddf4fb4a5c01b1e84ac6e2f
565 specs_ms.mgf *..* :2469 528 -1 0 487.085 1 1.0 0 0 91998.7 91998.7 Myricitrin temp/specs_ms.mgf565 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 487.085 0 GNPS2-PRIVATE-83516cecb4784fb89fecf23e0c8584ef
593 specs_ms.mgf *..* :436 556 -1 0 297.085 1 1.0 0 0 2606560.0 2606560.0 Trigonelline temp/specs_ms.mgf593 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 297.085 0 GNPS2-PRIVATE-9d8936521fac41d9968d04ba8ba0672a
652 specs_ms.mgf *..* :3402 615 -1 0 441.116 1 1.0 0 0 19362.0 19362.0 Aloin temp/specs_ms.mgf652 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 441.116 0 GNPS2-PRIVATE-c2843d27acbd48c8b817c6050956047e
596 specs_ms.mgf *..* :437 559 -1 0 275.103 1 1.0 0 0 2884040.0 2884040.0 Trigonelline temp/specs_ms.mgf596 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 275.103 0 GNPS2-PRIVATE-dfff6ebe6c88454f9c2dced442c632e9
597 specs_ms.mgf *..* :4254 560 -1 0 243.099 1 1.0 0 0 95706.1 95706.1 Ethyl propionate temp/specs_ms.mgf597 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 243.099 0 GNPS2-PRIVATE-a88639b82e7347228f0533f2470f65a5
625 specs_ms.mgf *..* :452 588 -1 0 201.984 0 1.0 0 0 3923360.0 3923360.0 Cysteine-S-sulfate temp/specs_ms.mgf625 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 201.984 0 GNPS2-PRIVATE-05e1cea405934350b912ee0c16c2383e
626 specs_ms.mgf *..* :462 589 -1 0 254.088 1 1.0 0 0 4008960.0 4008960.0 Neopterin temp/specs_ms.mgf626 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 254.088 0 GNPS2-PRIVATE-ac33eae72ec1428399da2bb45ee0459e
627 specs_ms.mgf *..* :478 590 -1 0 529.151 1 1.0 0 0 36980.7 36980.7 Neopterin temp/specs_ms.mgf627 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 529.151 0 GNPS2-PRIVATE-1a5db2d920b943f6b81a8daad03e06e6
628 specs_ms.mgf *..* :467 591 -1 0 276.07 0 1.0 0 0 50312.7 50312.7 Neopterin temp/specs_ms.mgf628 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 276.07 0 GNPS2-PRIVATE-aa61f07a1d0140ab89bb27b8324f8e7d
629 specs_ms.mgf *..* :442 592 -1 0 218.067 0 1.0 0 0 154606.0 154606.0 Neopterin temp/specs_ms.mgf629 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 218.067 0 GNPS2-PRIVATE-1195ecbfe05c4ac682433530d828e181
630 specs_ms.mgf *..* :472 593 -1 0 507.169 1 1.0 0 0 152703.0 152703.0 Neopterin temp/specs_ms.mgf630 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 507.169 0 GNPS2-PRIVATE-2ba088e4a4aa4d2fb175535ca9384f1a
632 specs_ms.mgf *..* :568 595 -1 0 539.182 1 1.0 0 0 129569.0 129569.0 AICA-riboside temp/specs_ms.mgf632 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 539.182 0 GNPS2-PRIVATE-b1221d2c6b794f3f911e1498d5f68b7b
633 specs_ms.mgf *..* :562 596 -1 0 281.086 1 1.0 0 0 140857.0 140857.0 AICA-riboside temp/specs_ms.mgf633 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 281.086 0 GNPS2-PRIVATE-a22ee0cbd7c8434282c70614e4cc1077
634 specs_ms.mgf *..* :566 597 -1 0 517.2 1 1.0 0 0 22177.8 22177.8 AICA-riboside temp/specs_ms.mgf634 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 517.2 0 GNPS2-PRIVATE-fcdc40cc29424b39b4a4c55ec2db60a5
635 specs_ms.mgf *..* :5096 598 -1 0 823.411 1 1.0 0 0 1836130.0 1836130.0 Glycyrrhizin temp/specs_ms.mgf635 -1 240807_pos_phytomls_working.mgf 0.0 31 0 0.0 823.411 0 GNPS2-PRIVATE-bfa8c3e2f4154562b454c7948a29e3aa
636 specs_ms.mgf *..* :5086 599 -1 0 845.393 1 1.0 0 0 405887.0 405887.0 Glycyrrhizin temp/specs_ms.mgf636 -1 240807_pos_phytomls_working.mgf 0.0 42 0 0.0 845.393 0 GNPS2-PRIVATE-9cbc5d56e9e34424a9dea756568ac64e
649 specs_ms.mgf *..* :3388 612 -1 0 419.134 1 1.0 0 0 709138.0 709138.0 Aloin temp/specs_ms.mgf649 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 419.134 0 GNPS2-PRIVATE-538aad88d6d542c8808a26f3753a92a8
639 specs_ms.mgf *..* :2617 602 -1 0 387.105 1 1.0 0 0 69814.9 69814.9 2,6-Dimethoxybenzoic acid temp/specs_ms.mgf639 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 387.105 0 GNPS2-PRIVATE-ac7275c995ef4beaa8aa7f20c8c605ed
648 specs_ms.mgf *..* :1444 611 -1 0 681.166 1 1.0 0 0 30630.9 30630.9 Aesculin temp/specs_ms.mgf648 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 681.166 0 GNPS2-PRIVATE-c82a9c3f41d54f219b636ddd2626af2f
647 specs_ms.mgf *..* :1441 610 -1 0 363.069 1 1.0 0 0 5772.68 5772.68 Aesculin temp/specs_ms.mgf647 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 363.069 0 GNPS2-PRIVATE-f5338c735e804312b7e10b5314f32c1c
643 specs_ms.mgf *..* :3924 606 -1 0 403.21 1 1.0 0 0 26682.0 26682.0 5-Methoxytryptamine temp/specs_ms.mgf643 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 403.21 0 GNPS2-PRIVATE-8b7f9705dfd44001b06147b871d0daa2
644 specs_ms.mgf *..* :1756 607 -1 0 381.229 1 1.0 0 0 116509.0 116509.0 5-Methoxytryptamine temp/specs_ms.mgf644 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 381.229 0 GNPS2-PRIVATE-a26ff6902ee440a5854c616686f24d51
624 specs_ms.mgf *..* :2823 587 -1 0 196.074 1 1.0 0 0 70529.2 70529.2 Homoveratric acid temp/specs_ms.mgf624 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 196.074 0 GNPS2-PRIVATE-e417e35eff144e6493b5fb3ddecf1fbe
622 specs_ms.mgf *..* :438 585 -1 0 411.075 1 1.0 0 0 79241.9 79241.9 Pectic acid temp/specs_ms.mgf622 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 411.075 0 GNPS2-PRIVATE-8f91b42733c945379db83a2d80025f78
621 specs_ms.mgf *..* :334 584 -1 0 188.176 1 1.0 0 0 770832.0 770832.0 N1-Acetylspermidine temp/specs_ms.mgf621 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 188.176 0 GNPS2-PRIVATE-bdeb05b3b1c045ab9bd451580fe0f884
609 specs_ms.mgf *..* :494 572 -1 0 283.033 0 1.0 0 0 15348.5 15348.5 Pseudouridine temp/specs_ms.mgf609 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 283.033 0 GNPS2-PRIVATE-77f2e44c3bc24b98a38bef7c123c1ec9
600 specs_ms.mgf *..* :2583 563 -1 0 143.106 0 1.0 0 0 477610.0 477610.0 7-Hydroxyoctanoic acid temp/specs_ms.mgf600 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 143.106 0 GNPS2-PRIVATE-5898d24934f14912a628d27a2cfb0444
601 specs_ms.mgf *..* :8652 564 -1 0 151.037 1 1.0 0 0 47609.2 47609.2 3-Hydroxy-4,5-dimethyl-2(5H)-furanone temp/specs_ms.mgf601 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 151.037 0 GNPS2-PRIVATE-1666b92c8c6d40a08759bcb01d3e7913
604 specs_ms.mgf *..* :477 567 -1 0 245.077 1 1.0 0 0 2633280.0 2633280.0 Pseudouridine temp/specs_ms.mgf604 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 245.077 0 GNPS2-PRIVATE-eaea85f342bd484996cfd357d92527e3
605 specs_ms.mgf *..* :493 568 -1 0 227.066 0 1.0 0 0 93547.3 93547.3 Pseudouridine temp/specs_ms.mgf605 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 227.066 0 GNPS2-PRIVATE-cc4b90b5ddaf468f9057e41182f21e0a
606 specs_ms.mgf *..* :491 569 -1 0 511.128 1 1.0 0 0 18042.0 18042.0 Pseudouridine temp/specs_ms.mgf606 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 511.128 0 GNPS2-PRIVATE-2e415b28a91e409e81e6abb31f8c9b64
607 specs_ms.mgf *..* :479 570 -1 0 267.059 1 1.0 0 0 18101.6 18101.6 Pseudouridine temp/specs_ms.mgf607 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 267.059 0 GNPS2-PRIVATE-574a6d6352b043519b3bb72f8b2e3b84
608 specs_ms.mgf *..* :481 571 -1 0 209.056 1 1.0 0 0 2528540.0 2528540.0 Pseudouridine temp/specs_ms.mgf608 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 209.056 0 GNPS2-PRIVATE-3a86a324036746edaec2b60b2bd70297
610 specs_ms.mgf *..* :592 573 -1 0 373.112 1 1.0 0 0 369611.0 369611.0 Monotropein temp/specs_ms.mgf610 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 373.112 0 GNPS2-PRIVATE-f0ee105d84e24f9dbbee8ca5b2cbb38e
650 specs_ms.mgf *..* :3407 613 -1 0 401.123 1 1.0 0 0 251635.0 251635.0 Aloin temp/specs_ms.mgf650 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 401.123 0 GNPS2-PRIVATE-ea3683e25c264655aade240f1c62207c
612 specs_ms.mgf *..* :593 575 -1 0 429.079 1 1.0 0 0 21983.0 21983.0 Monotropein temp/specs_ms.mgf612 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 429.079 0 GNPS2-PRIVATE-7999e5a80daa4e60840f72f98a00bdac
613 specs_ms.mgf *..* :431 576 -1 0 667.229 1 1.0 0 0 262236.0 262236.0 Maltotetraose temp/specs_ms.mgf613 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 667.229 0 GNPS2-PRIVATE-2e706c676b1b4cbfa6363a642f859c87
614 specs_ms.mgf *..* :433 577 -1 0 649.218 1 1.0 0 0 184975.0 184975.0 Maltotetraose temp/specs_ms.mgf614 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 649.218 0 GNPS2-PRIVATE-794b7e3f02314330b51397a775b6a5f4
615 specs_ms.mgf *..* :432 578 -1 0 689.211 1 1.0 0 0 178083.0 178083.0 Maltotetraose temp/specs_ms.mgf615 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 689.211 0 GNPS2-PRIVATE-c4289937f24447149a977bdd6d10d072
616 specs_ms.mgf *..* :5204 579 -1 0 255.157 1 1.0 0 0 54505.6 54505.6 n-Butyl acetate temp/specs_ms.mgf616 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 255.157 0 GNPS2-PRIVATE-1c575261d04845089c2f0b6264b19ec5
651 specs_ms.mgf *..* :3403 614 -1 0 859.242 1 1.0 0 0 103778.0 103778.0 Aloin temp/specs_ms.mgf651 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 859.242 0 GNPS2-PRIVATE-0b8e795840974a479e3be2e1be796c6a
619 specs_ms.mgf *..* :492 582 -1 0 168.102 1 1.0 0 0 2120510.0 2120510.0 D-synephrine temp/specs_ms.mgf619 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 168.102 0 GNPS2-PRIVATE-efcbf1a91ebd4d468c6f5011b7c5633f
543 specs_ms.mgf *..* :746 506 -1 0 517.178 1 1.0 0 0 13014.9 13014.9 Ribothymidine temp/specs_ms.mgf543 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 517.178 0 GNPS2-PRIVATE-1402d92c1b854c0592d9a6e55e382f65
542 specs_ms.mgf *..* :739 505 -1 0 281.074 1 1.0 0 0 54319.5 54319.5 Ribothymidine temp/specs_ms.mgf542 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 281.074 0 GNPS2-PRIVATE-662e6789897c485682e57b5809092a01
541 specs_ms.mgf *..* :742 504 -1 0 539.16 1 1.0 0 0 83105.6 83105.6 Ribothymidine temp/specs_ms.mgf541 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 539.16 0 GNPS2-PRIVATE-1ab7bef23fc24c3f8ef19ee823d2fb59
489 specs_ms.mgf *..* :422 452 -1 0 537.195 1 1.0 0 0 4519350.0 4519350.0 Glycerophosphocholine temp/specs_ms.mgf489 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 537.195 0 GNPS2-PRIVATE-77048ccda60d4a769edea39c7a7dcf99
467 specs_ms.mgf *..* :479 430 -1 0 195.003 1 1.0 0 0 15528.1 15528.1 beta-Glycerophosphoric acid temp/specs_ms.mgf467 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 195.003 0 GNPS2-PRIVATE-513176938b014644930d6102811b808a
468 specs_ms.mgf *..* :469 431 -1 0 345.035 1 1.0 0 0 144201.0 144201.0 beta-Glycerophosphoric acid temp/specs_ms.mgf468 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 345.035 0 GNPS2-PRIVATE-3fed12b92aed423d98164b3cfbd246ef
470 specs_ms.mgf *..* :389 433 -1 0 159.087 0 1.0 0 0 861998.0 861998.0 Canavanine temp/specs_ms.mgf470 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 159.087 0 GNPS2-PRIVATE-62f1337da7e34174a3e7343703bc21fa
669 specs_ms.mgf *..* :3602 632 -1 0 267.138 1 1.0 0 0 228916.0 228916.0 Enterodiol temp/specs_ms.mgf669 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 267.138 0 GNPS2-PRIVATE-ecda69cdcf3843a29257edfd0b6dfe61
472 specs_ms.mgf *..* :439 435 -1 0 229.089 2 1.0 0 0 665247.0 665247.0 Ergothioneine temp/specs_ms.mgf472 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 229.089 0 GNPS2-PRIVATE-fa9965c26b50450081b612c128211232
474 specs_ms.mgf *..* :462 437 -1 0 481.166 1 1.0 0 0 130716.0 130716.0 Ergothioneine temp/specs_ms.mgf474 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 481.166 0 GNPS2-PRIVATE-34863973f6304449b8a68eeb93193c44
475 specs_ms.mgf *..* :467 438 -1 0 252.078 1 1.0 0 0 132629.0 132629.0 Ergothioneine temp/specs_ms.mgf475 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 252.078 0 GNPS2-PRIVATE-20e8763e90964ec38f1483989ebb3d17
476 specs_ms.mgf *..* :454 439 -1 0 459.184 1 1.0 0 0 1717310.0 1717310.0 Ergothioneine temp/specs_ms.mgf476 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 459.184 0 GNPS2-PRIVATE-33dd6fa5617f4bfab68f3a1fbcdb59b5
477 specs_ms.mgf *..* :589 440 -1 0 253.093 1 1.0 0 0 98634.0 98634.0 Deoxyinosine temp/specs_ms.mgf477 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 253.093 0 GNPS2-PRIVATE-46b25673bc984f5aa370b0b88b39efab
478 specs_ms.mgf *..* :616 441 -1 0 275.075 1 1.0 0 0 37765.9 37765.9 Deoxyinosine temp/specs_ms.mgf478 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 275.075 0 GNPS2-PRIVATE-42eb25420b69440ca53de32147b624a7
479 specs_ms.mgf *..* :1614 442 -1 0 217.072 1 1.0 0 0 36399.1 36399.1 Deoxyinosine temp/specs_ms.mgf479 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 217.072 0 GNPS2-PRIVATE-7306e0f28f804fe08e510f3aeab62fb6
668 specs_ms.mgf *..* :3597 631 -1 0 325.141 1 1.0 0 0 17432.2 17432.2 Enterodiol temp/specs_ms.mgf668 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 325.141 0 GNPS2-PRIVATE-a7798cf1682145c88e5133872f39107b
667 specs_ms.mgf *..* :3598 630 -1 0 627.293 1 1.0 0 0 63195.8 63195.8 Enterodiol temp/specs_ms.mgf667 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 627.293 0 GNPS2-PRIVATE-9093f03ca03b423aaccb433927bba3c7
482 specs_ms.mgf *..* :417 445 -1 0 120.066 1 1.0 0 0 29173700.0 29173700.0 L-Allothreonine temp/specs_ms.mgf482 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 120.066 0 GNPS2-PRIVATE-b38809a1241d4de3af0f46de0dddc640
485 specs_ms.mgf *..* :27 448 -1 0 180.99 0 1.0 0 0 52426.8 52426.8 Kojic acid temp/specs_ms.mgf485 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 180.99 0 GNPS2-PRIVATE-e53cf963394648ddbaf20ca1079094a6
666 specs_ms.mgf *..* :3584 629 -1 0 285.148 1 1.0 0 0 167720.0 167720.0 Enterodiol temp/specs_ms.mgf666 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 285.148 0 GNPS2-PRIVATE-6125151ad41e4aaf945835282f885643
487 specs_ms.mgf *..* :439 450 -1 0 219.048 0 1.0 0 0 17698.7 17698.7 Galactonic acid temp/specs_ms.mgf487 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 219.048 0 GNPS2-PRIVATE-043983c250424e7891e1f8788ed29718
465 specs_ms.mgf *..* :444 428 -1 0 357.142 0 1.0 0 0 108306.0 108306.0 Betonicine temp/specs_ms.mgf465 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 357.142 0 GNPS2-PRIVATE-d5ad852bf1a04f40acc69cefc24d1605
464 specs_ms.mgf *..* :431 427 -1 0 319.186 1 1.0 0 0 7461180.0 7461180.0 Betonicine temp/specs_ms.mgf464 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 319.186 0 GNPS2-PRIVATE-a0859eadef634e8688032691f38b4618
670 specs_ms.mgf *..* :3591 633 -1 0 605.311 1 1.0 0 0 1354880.0 1354880.0 Enterodiol temp/specs_ms.mgf670 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 605.311 0 GNPS2-PRIVATE-2c2c6c9f3f1243bd869e17ba6f3bb7b3
453 specs_ms.mgf *..* :641 416 -1 0 295.079 1 1.0 0 0 21009.0 21009.0 Arbutin temp/specs_ms.mgf453 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 295.079 0 GNPS2-PRIVATE-1db0499debd4407c9b1bb29664e3f609
674 specs_ms.mgf *..* :2967 637 -1 0 887.201 1 1.0 0 0 288044.0 288044.0 Cosmosiin temp/specs_ms.mgf674 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 887.201 0 GNPS2-PRIVATE-61b349ffd07f4b51a66507ec2f5700d9
447 specs_ms.mgf *..* :764 410 -1 0 189.038 0 1.0 0 0 9867.11 9867.11 3-Methylxanthine temp/specs_ms.mgf447 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 189.038 0 GNPS2-PRIVATE-b4ba84dfeee84636b4892c4dea98d46f
448 specs_ms.mgf *..* :772 411 -1 0 333.105 1 1.0 0 0 78020.1 78020.1 3-Methylxanthine temp/specs_ms.mgf448 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 333.105 0 GNPS2-PRIVATE-30aed93ef6e94ffe89b22ad6282f803b
449 specs_ms.mgf *..* :3199 412 -1 0 168.042 0 1.0 0 0 9931.95 9931.95 5-Methoxysalicylic acid temp/specs_ms.mgf449 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 168.042 0 GNPS2-PRIVATE-3462b1df93e5456e842fa00ac3cb9842
450 specs_ms.mgf *..* :469 413 -1 0 375.053 1 1.0 0 0 28664.0 28664.0 D-Glucurono-6,3-lactone temp/specs_ms.mgf450 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 375.053 0 GNPS2-PRIVATE-824d7441d43e4c56b302098a12b975ff
451 specs_ms.mgf *..* :462 414 -1 0 199.021 0 1.0 0 0 23856.3 23856.3 D-Glucurono-6,3-lactone temp/specs_ms.mgf451 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 199.021 0 GNPS2-PRIVATE-0df0f99fdd0343999eb6579e5d8484ab
452 specs_ms.mgf *..* :647 415 -1 0 567.168 1 1.0 0 0 57312.9 57312.9 Arbutin temp/specs_ms.mgf452 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 567.168 0 GNPS2-PRIVATE-0a1e5512451543b6b02bfef690c7bc5f
454 specs_ms.mgf *..* :1949 417 -1 0 458.166 1 1.0 0 0 235837.0 235837.0 Amygdalin temp/specs_ms.mgf454 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 458.166 0 GNPS2-PRIVATE-785f63ca46fb432d8b09990a73f8b614
462 specs_ms.mgf *..* :432 425 -1 0 341.168 1 1.0 0 0 3973640.0 3973640.0 Betonicine temp/specs_ms.mgf462 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 341.168 0 GNPS2-PRIVATE-b702aadd06a14197a5d9679c296f4c06
455 specs_ms.mgf *..* :1943 418 -1 0 937.306 1 1.0 0 0 598824.0 598824.0 Amygdalin temp/specs_ms.mgf455 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 937.306 0 GNPS2-PRIVATE-057b8b52d3794cdfbe77309d3212a574
456 specs_ms.mgf *..* :1931 419 -1 0 480.148 1 1.0 0 0 134659.0 134659.0 Amygdalin temp/specs_ms.mgf456 -1 240807_pos_phytomls_working.mgf 0.0 24 0 0.0 480.148 0 GNPS2-PRIVATE-1fc4b5b57299491aa6b171f6fa348157
457 specs_ms.mgf *..* :1937 420 -1 0 496.122 1 1.0 0 0 21396.2 21396.2 Amygdalin temp/specs_ms.mgf457 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 496.122 0 GNPS2-PRIVATE-a9ff5535ccda497d86ed9cc78254fda9
458 specs_ms.mgf *..* :5964 421 -1 0 197.154 1 1.0 0 0 33312.1 33312.1 Cyclohexanone temp/specs_ms.mgf458 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 197.154 0 GNPS2-PRIVATE-6890864418eb4e6a853e139d3b2fbb15
459 specs_ms.mgf *..* :6414 422 -1 0 279.157 0 1.0 0 0 64918.3 64918.3 Cyclohexanecarboxylic Acid temp/specs_ms.mgf459 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 279.157 0 GNPS2-PRIVATE-b15ad3b142434ee88e71af3a5bea36c6
673 specs_ms.mgf *..* :2951 636 -1 0 433.113 1 1.0 0 0 1215380.0 1215380.0 Cosmosiin temp/specs_ms.mgf673 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 433.113 0 GNPS2-PRIVATE-f301df2a633b4e8ba3021faf9e4b23bf
672 specs_ms.mgf *..* :4959 635 -1 0 301.109 1 1.0 0 0 546542.0 546542.0 Berberine temp/specs_ms.mgf672 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 301.109 0 GNPS2-PRIVATE-9dbaac7fc28f4584b5463e33f3f50130
488 specs_ms.mgf *..* :416 451 -1 0 258.11 1 1.0 0 0 27736300.0 27736300.0 Glycerophosphocholine temp/specs_ms.mgf488 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 258.11 0 GNPS2-PRIVATE-916cff962736480bb3cc5868a0720e0d
490 specs_ms.mgf *..* :418 453 -1 0 280.092 1 1.0 0 0 1358530.0 1358530.0 Glycerophosphocholine temp/specs_ms.mgf490 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 280.092 0 GNPS2-PRIVATE-55cad79b08dc4ce59be281e46e5aa259
540 specs_ms.mgf *..* :736 503 -1 0 259.092 1 1.0 0 0 2198900.0 2198900.0 Ribothymidine temp/specs_ms.mgf540 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 259.092 0 GNPS2-PRIVATE-9c1ea16de9fd43f78d9cd8b0c84f3ca3
491 specs_ms.mgf *..* :423 454 -1 0 515.213 1 1.0 0 0 10196100.0 10196100.0 Glycerophosphocholine temp/specs_ms.mgf491 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 515.213 0 GNPS2-PRIVATE-50a82279147246efaef0bb43306c7717
518 specs_ms.mgf *..* :1664 481 -1 0 493.281 1 1.0 0 0 5977490.0 5977490.0 Lenticin temp/specs_ms.mgf518 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 493.281 0 GNPS2-PRIVATE-4858a3d4a41f49a2b067309b96e27a01
519 specs_ms.mgf *..* :1696 482 -1 0 285.1 1 1.0 0 0 10755.8 10755.8 Lenticin temp/specs_ms.mgf519 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 285.1 0 GNPS2-PRIVATE-c9f36e2554fd4ea89402afb8ebc63682
520 specs_ms.mgf *..* :1676 483 -1 0 531.237 1 1.0 0 0 98570.3 98570.3 Lenticin temp/specs_ms.mgf520 -1 240807_pos_phytomls_working.mgf 0.0 26 0 0.0 531.237 0 GNPS2-PRIVATE-b2279e4cd0d447acb46f75d767af49c0
521 specs_ms.mgf *..* :439 484 -1 0 505.176 1 1.0 0 0 93136.9 93136.9 Maltotriose temp/specs_ms.mgf521 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 505.176 0 GNPS2-PRIVATE-6b8825aab60f4a5cb8283fa58b41215f
522 specs_ms.mgf *..* :434 485 -1 0 487.165 1 1.0 0 0 167058.0 167058.0 Maltotriose temp/specs_ms.mgf522 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 487.165 0 GNPS2-PRIVATE-ffe3594090b348f68f5ea3a402aacfba
523 specs_ms.mgf *..* :433 486 -1 0 527.158 1 1.0 0 0 101893.0 101893.0 Maltotriose temp/specs_ms.mgf523 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 527.158 0 GNPS2-PRIVATE-6066e326ca174635b1a5522c9683499e
524 specs_ms.mgf *..* :376 487 -1 0 165.069 1 1.0 0 0 8587830.0 8587830.0 S-(2-Aminoethyl)-L-cysteine temp/specs_ms.mgf524 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 165.069 0 GNPS2-PRIVATE-24525e90cba14055a6f8fe478eb4151d
525 specs_ms.mgf *..* :382 488 -1 0 187.051 0 1.0 0 0 82008.8 82008.8 S-(2-Aminoethyl)-L-cysteine temp/specs_ms.mgf525 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 187.051 0 GNPS2-PRIVATE-4d2340a4f2ed491880f37c1be6c3505f
527 specs_ms.mgf *..* :5893 490 -1 0 149.059 1 1.0 0 0 27116.3 27116.3 Tropate temp/specs_ms.mgf527 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 149.059 0 GNPS2-PRIVATE-9c6af862a9434d13a3890df45de2589b
529 specs_ms.mgf *..* :451 492 -1 0 162.021 0 1.0 0 0 732359.0 732359.0 S-Carboxymethyl-L-cysteine temp/specs_ms.mgf529 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 162.021 0 GNPS2-PRIVATE-a6c79f7d899d4008b00ab86f08022abf
530 specs_ms.mgf *..* :454 493 -1 0 202.014 0 1.0 0 0 51655.7 51655.7 S-Carboxymethyl-L-cysteine temp/specs_ms.mgf530 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 202.014 0 GNPS2-PRIVATE-c2cb48adaef841bf84dbfad91dda22ae
531 specs_ms.mgf *..* :426 494 -1 0 183.086 0 1.0 0 0 809572.0 809572.0 L-Iditol temp/specs_ms.mgf531 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 183.086 0 GNPS2-PRIVATE-4e2755e5599e482491b160885512ea8e
533 specs_ms.mgf *..* :433 496 -1 0 387.147 1 1.0 0 0 38148.7 38148.7 L-Iditol temp/specs_ms.mgf533 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 387.147 0 GNPS2-PRIVATE-2129a854d10346c3a8218b516e4e6013
534 specs_ms.mgf *..* :423 497 -1 0 205.068 1 1.0 0 0 31713.7 31713.7 L-Iditol temp/specs_ms.mgf534 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 205.068 0 GNPS2-PRIVATE-e10a25e30dd84c4ab8780b4578c01211
535 specs_ms.mgf *..* :439 498 -1 0 147.065 0 1.0 0 0 180008.0 180008.0 L-Iditol temp/specs_ms.mgf535 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 147.065 0 GNPS2-PRIVATE-fcf83263a6f048c09593f753aff0705f
538 specs_ms.mgf *..* :984 501 -1 0 231.11 0 1.0 0 0 13789.6 13789.6 Pilocarpine temp/specs_ms.mgf538 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 231.11 0 GNPS2-PRIVATE-d46fa990d1a844f7a75f42e78d94d5b2
539 specs_ms.mgf *..* :982 502 -1 0 417.25 1 1.0 0 0 78095.8 78095.8 Pilocarpine temp/specs_ms.mgf539 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 417.25 0 GNPS2-PRIVATE-ed017c2db2c74ddfb4ccb65ef8a1d7af
517 specs_ms.mgf *..* :1661 480 -1 0 269.126 1 1.0 0 0 200487.0 200487.0 Lenticin temp/specs_ms.mgf517 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 269.126 0 GNPS2-PRIVATE-104b557a3679417d88b278cbee7841d1
516 specs_ms.mgf *..* :1666 479 -1 0 515.263 1 1.0 0 0 2211250.0 2211250.0 Lenticin temp/specs_ms.mgf516 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 515.263 0 GNPS2-PRIVATE-e241aa66c3744e09b36ab7e9dd249e5e
515 specs_ms.mgf *..* :1652 478 -1 0 247.144 1 1.0 0 0 3509650.0 3509650.0 Lenticin temp/specs_ms.mgf515 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 247.144 0 GNPS2-PRIVATE-2121e666dbe34850bf539e93352eb69d
501 specs_ms.mgf *..* :2511 464 -1 0 245.103 1 1.0 0 0 57141.3 57141.3 Niacinamide temp/specs_ms.mgf501 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 245.103 0 GNPS2-PRIVATE-82362259f07640af9172c338f494c654
492 specs_ms.mgf *..* :1169 455 -1 0 375.129 1 1.0 0 0 192750.0 192750.0 Geniposidic acid temp/specs_ms.mgf492 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 375.129 0 GNPS2-PRIVATE-363a8f10ca6040468818db3533e45fc5
493 specs_ms.mgf *..* :1184 456 -1 0 357.117 1 1.0 0 0 42442.0 42442.0 Geniposidic acid temp/specs_ms.mgf493 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 357.117 0 GNPS2-PRIVATE-0474fb995cdc453687c17bba1748a851
494 specs_ms.mgf *..* :1174 457 -1 0 771.232 1 1.0 0 0 57921.9 57921.9 Geniposidic acid temp/specs_ms.mgf494 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 771.232 0 GNPS2-PRIVATE-d9f39d98579a4edb9c67c2c10369b03b
495 specs_ms.mgf *..* :1162 458 -1 0 397.111 1 1.0 0 0 176440.0 176440.0 Geniposidic acid temp/specs_ms.mgf495 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 397.111 0 GNPS2-PRIVATE-56b30e3f0b974d8e94199cb092a65313
496 specs_ms.mgf *..* :1177 459 -1 0 749.25 1 1.0 0 0 31735.1 31735.1 Geniposidic acid temp/specs_ms.mgf496 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 749.25 0 GNPS2-PRIVATE-f0edf5aeeabc4cdba9d81fe56b1fe48b
497 specs_ms.mgf *..* :1178 460 -1 0 413.084 1 1.0 0 0 16530.7 16530.7 Geniposidic acid temp/specs_ms.mgf497 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 413.084 0 GNPS2-PRIVATE-0f148f57c69a4837baf106a551727eef
499 specs_ms.mgf *..* :1959 462 -1 0 479.094 1 1.0 0 0 31220.6 31220.6 Flavin mononucleotide temp/specs_ms.mgf499 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 479.094 0 GNPS2-PRIVATE-00d74ec343b34cac8a69e30f35aa4c4a
665 specs_ms.mgf *..* :3606 628 -1 0 303.159 1 1.0 0 0 12619.1 12619.1 Enterodiol temp/specs_ms.mgf665 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 303.159 0 GNPS2-PRIVATE-eeb57f60063f42ea865e382b74b9b877
514 specs_ms.mgf *..* :1673 477 -1 0 246.137 0 1.0 0 0 5787280.0 5787280.0 Lenticin temp/specs_ms.mgf514 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 246.137 0 GNPS2-PRIVATE-03685af1ba3a4a84999ef9de5997193a
505 specs_ms.mgf *..* :668 468 -1 0 181.026 0 1.0 0 0 18801.5 18801.5 Mesifurane temp/specs_ms.mgf505 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 181.026 0 GNPS2-PRIVATE-e3b184ea85b5476a854e62d615b723c1
506 specs_ms.mgf *..* :1433 469 -1 0 347.095 1 1.0 0 0 21724.5 21724.5 Levoglucosan temp/specs_ms.mgf506 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 347.095 0 GNPS2-PRIVATE-3bb3864f2c804a8b871556a50e036153
664 specs_ms.mgf *..* :4017 627 -1 0 291.026 1 1.0 0 0 18935.2 18935.2 Coumesterol temp/specs_ms.mgf664 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 291.026 0 GNPS2-PRIVATE-12e7027177da48179b7d8ba6120ddc1c
663 specs_ms.mgf *..* :4013 626 -1 0 559.064 1 1.0 0 0 39444.5 39444.5 Coumesterol temp/specs_ms.mgf663 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 559.064 0 GNPS2-PRIVATE-f4d242e29cdf473b859571ead0cd25a6
509 specs_ms.mgf *..* :432 472 -1 0 325.113 1 1.0 0 0 127380.0 127380.0 Levoglucosan temp/specs_ms.mgf509 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 325.113 0 GNPS2-PRIVATE-d265cda92e12406a90ddb914b193abee
512 specs_ms.mgf *..* :421 475 -1 0 197.09 1 1.0 0 0 38726.3 38726.3 N2-Acetylornithine temp/specs_ms.mgf512 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 197.09 0 GNPS2-PRIVATE-2335d2256aaf4c148a124fc6637ebe41
513 specs_ms.mgf *..* :412 476 -1 0 203.053 0 1.0 0 0 13265.3 13265.3 scyllo-Inositol temp/specs_ms.mgf513 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 203.053 0 GNPS2-PRIVATE-311e940ee2c544738908d4fe0afd0e82
238 specs_ms.mgf *..* :5804 201 -1 0 579.142 1 1.0 0 0 14944.9 14944.9 Imperatorin temp/specs_ms.mgf238 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 579.142 0 GNPS2-PRIVATE-adbf84d845354fbb9d289cfdb6a2f5c7
275 specs_ms.mgf *..* :4951 238 -1 0 493.183 1 1.0 0 0 4173.78 4173.78 Limonin temp/specs_ms.mgf275 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 493.183 0 GNPS2-PRIVATE-dd0bbc6a360a49c0aa9af590b1e3570b
236 specs_ms.mgf *..* :5792 199 -1 0 293.078 1 1.0 0 0 447195.0 447195.0 Imperatorin temp/specs_ms.mgf236 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 293.078 0 GNPS2-PRIVATE-8f144c5eb9554d78ae43823ea3c7b9c3
40 specs_ms.mgf *..* :5682 3 -1 0 511.339 1 1.0 0 0 61580.3 61580.3 Asiatic acid temp/specs_ms.mgf40 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 511.339 0 GNPS2-PRIVATE-1261c95d2206410d965bcb951aef0d06
859 specs_ms.mgf *..* :4346 112 -1 0 585.327 1 1.0 0 0 6984880.0 6984880.0 Cholic Acid Acyl Glucuronide temp/specs_ms.mgf859 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 21 0 0.0 585.327 0 GNPS2-PRIVATE-688ba40334d6432485c4a216a75445f0
860 specs_ms.mgf *..* :4306 113 -1 0 586.358 1 1.0 0 0 6946400.0 6946400.0 Ursodeoxycholic Acid-3-O-Beta-D-glucuronide temp/specs_ms.mgf860 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 21 0 0.0 586.358 0 GNPS2-PRIVATE-6325124ee3cd4e3ebebf8169111e31a9
861 specs_ms.mgf *..* :2696 114 -1 0 598.213 1 1.0 0 0 3930660.0 3930660.0 BisphenolABis-(b-D-glucuronide) temp/specs_ms.mgf861 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 22 0 0.0 598.213 0 GNPS2-PRIVATE-272a490acd0c4261b9da00648f1c395c
862 specs_ms.mgf *..* :3876 115 -1 0 602.353 1 1.0 0 0 9156650.0 9156650.0 Beta-Muricholic Acid Glucuronide Conjugate 4 temp/specs_ms.mgf862 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 23 0 0.0 602.353 0 GNPS2-PRIVATE-53ea507d28a4492ebcaacf1dc1106c14
863 specs_ms.mgf *..* :1527 116 -1 0 620.128 1 1.0 0 0 2453230.0 2453230.0 Bisphenol S Bis-b-d-Glucuronide temp/specs_ms.mgf863 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 19 0 0.0 620.128 0 GNPS2-PRIVATE-3078a4755e804105abf95e78abaf3798
864 specs_ms.mgf *..* :4558 117 -1 0 626.353 1 1.0 0 0 299323.0 299323.0 Glycohyodeoxycholic Acid 3-O-Beta-Glucuronide Disodium Salt temp/specs_ms.mgf864 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 25 0 0.0 626.353 0 GNPS2-PRIVATE-c70a15bf1b734acf879345de2cac6701
865 specs_ms.mgf *..* :5063 118 -1 0 626.354 1 1.0 0 0 326814.0 326814.0 Glycochenodeoxycholic Acid-3-O-Beta-glucuronide temp/specs_ms.mgf865 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 24 0 0.0 626.354 0 GNPS2-PRIVATE-ef707e3b83e44859a1cf05dc199efbdb
866 specs_ms.mgf *..* :5108 119 -1 0 626.354 1 1.0 0 0 1142660.0 1142660.0 Glycodeoxycholic Acid-3-O-Beta-glucuronide temp/specs_ms.mgf866 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 22 0 0.0 626.354 0 GNPS2-PRIVATE-124c5e7f9127400ca85bdfb1817182b8
867 specs_ms.mgf *..* :5996 120 -1 0 647.379 1 1.0 0 0 9368400.0 9368400.0 18alpha-Glycyrrhetinic Acid 3-O-beta-D-Glucuronide temp/specs_ms.mgf867 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 26 0 0.0 647.379 0 GNPS2-PRIVATE-0631ab45af2f4a479f6a686922b5e0e7
868 specs_ms.mgf *..* :6023 121 -1 0 647.379 1 1.0 0 0 6679090.0 6679090.0 Glycyrrhetic Acid 3-O-Beta-D-Glucuronide temp/specs_ms.mgf868 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 28 0 0.0 647.379 0 GNPS2-PRIVATE-633c1315cf9348f2b158b79a136b4194
869 specs_ms.mgf *..* :6316 122 -1 0 661.395 1 1.0 0 0 779508.0 779508.0 Gypsogenin-3-O-glucuronide temp/specs_ms.mgf869 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 21 0 0.0 661.395 0 GNPS2-PRIVATE-f4b609b53f9243eb81039029f15f839d
870 specs_ms.mgf *..* :3228 123 -1 0 827.829 1 1.0 0 0 5039520.0 5039520.0 3,3',5'-Triiodo-L-thyronine O-Beta-D-Glucuronide temp/specs_ms.mgf870 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 44 0 0.0 827.829 0 GNPS2-PRIVATE-e8278c6807034f40be90a371f0ad318b
871 specs_ms.mgf *..* :3482 124 -1 0 953.726 1 1.0 0 0 10095600.0 10095600.0 Thyroxine 4’-O-beta-D-Glucuronide temp/specs_ms.mgf871 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 48 0 0.0 953.726 0 GNPS2-PRIVATE-4ce8001f2b014843ac396c2d4df00847
747 specs_ms.mgf *..* :5538 710 -1 0 597.282 1 1.0 0 0 11045.1 11045.1 Cucurbitacin B temp/specs_ms.mgf747 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 597.282 0 GNPS2-PRIVATE-aeab8c9975c44a1fa88e4621c1f03a40
746 specs_ms.mgf *..* :5537 709 -1 0 581.308 1 1.0 0 0 1450160.0 1450160.0 Cucurbitacin B temp/specs_ms.mgf746 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 581.308 0 GNPS2-PRIVATE-bbf42d0edf214b429dfbbb563c8f894a
745 specs_ms.mgf *..* :5542 708 -1 0 559.327 1 1.0 0 0 651929.0 651929.0 Cucurbitacin B temp/specs_ms.mgf745 -1 240807_pos_phytomls_working.mgf 0.0 26 0 0.0 559.327 0 GNPS2-PRIVATE-538538dbc2f84295afb58fbd91c56728
744 specs_ms.mgf *..* :5334 707 -1 0 553.183 1 1.0 0 0 14879.4 14879.4 Nomilin temp/specs_ms.mgf744 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 553.183 0 GNPS2-PRIVATE-509266ef5606437a82776d3cd28a696d
743 specs_ms.mgf *..* :5326 706 -1 0 537.209 1 1.0 0 0 32159.4 32159.4 Nomilin temp/specs_ms.mgf743 -1 240807_pos_phytomls_working.mgf 0.0 27 0 0.0 537.209 0 GNPS2-PRIVATE-b8d4cf7259bf42bc8c79b894a858b9ac
38 specs_ms.mgf *..* :5689 1 -1 0 489.357 1 1.0 0 0 54826.4 54826.4 Asiatic acid temp/specs_ms.mgf38 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 489.357 0 GNPS2-PRIVATE-a3bd42d10d6e41418f0f7374a0e89ad2
858 specs_ms.mgf *..* :4408 111 -1 0 585.327 1 1.0 0 0 1830550.0 1830550.0 Cholic Acid 3-O-Beta-Glucuronide temp/specs_ms.mgf858 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 26 0 0.0 585.327 0 GNPS2-PRIVATE-82ada241cd95419199fe199c7f598249
857 specs_ms.mgf *..* :6426 110 -1 0 577.373 1 1.0 0 0 833533.0 833533.0 25-Hydroxyvitamin D3 3-Glucuronide temp/specs_ms.mgf857 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 19 0 0.0 577.373 0 GNPS2-PRIVATE-f927118f5c85460fa7bb08dc3d4721ca
856 specs_ms.mgf *..* :5697 109 -1 0 569.332 1 1.0 0 0 179900.0 179900.0 Chenodeoxycholic Acid 24-Acyl-β-D-Glucuronide temp/specs_ms.mgf856 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 21 0 0.0 569.332 0 GNPS2-PRIVATE-240969b55da048378a5a310d677ea636
845 specs_ms.mgf *..* :4826 98 -1 0 512.285 1 1.0 0 0 3425160.0 3425160.0 Steviol Acyl Glucuronide temp/specs_ms.mgf845 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 22 0 0.0 512.285 0 GNPS2-PRIVATE-fe4b853966d244768a92d5a600c4d9b2
837 specs_ms.mgf *..* :3194 90 -1 0 480.223 1 1.0 0 0 1077640.0 1077640.0 16a-Hydroxyestrone 16-b-D-Glucuronide Sodium Salt temp/specs_ms.mgf837 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 26 0 0.0 480.223 0 GNPS2-PRIVATE-55a3f6f90fc94d7f8d4aba6277979b7e
838 specs_ms.mgf *..* :4786 91 -1 0 486.972 1 1.0 0 0 93298.3 93298.3 Triclosan O-beta-D-Glucuronide temp/specs_ms.mgf838 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 486.972 0 GNPS2-PRIVATE-2ba1dde3b97c4480a6b523628026977a
839 specs_ms.mgf *..* :2998 92 -1 0 495.077 1 1.0 0 0 1356740.0 1356740.0 Hibifolin CRS temp/specs_ms.mgf839 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 22 0 0.0 495.077 0 GNPS2-PRIVATE-18468c91f9994f73a36523f90ef51036
840 specs_ms.mgf *..* :4413 93 -1 0 501.248 1 1.0 0 0 326045.0 326045.0 Etonogestrel beta-D-Glucuronide temp/specs_ms.mgf840 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 501.248 0 GNPS2-PRIVATE-4c3720d7c7514ec59c421f504892eb6d
841 specs_ms.mgf *..* :4308 94 -1 0 507.259 1 1.0 0 0 546164.0 546164.0 11Alpha-Hydroxy Progesterone Beta-D-Glucuronide temp/specs_ms.mgf841 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 22 0 0.0 507.259 0 GNPS2-PRIVATE-fd13dc0012e940c4b5515c086cd8d9e9
842 specs_ms.mgf *..* :1748 95 -1 0 511.054 1 1.0 0 0 368642.0 368642.0 Daidzein7-Beta-D-Glucuronide4’-SulfateDisodiumSalt temp/specs_ms.mgf842 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 511.054 0 GNPS2-PRIVATE-3daa28efcde14720b1c9dad78b376405
843 specs_ms.mgf *..* :5476 96 -1 0 512.227 1 1.0 0 0 24060200.0 24060200.0 4’-O-BenzylBisphenolABeta-D-Glucuronide temp/specs_ms.mgf843 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 512.227 0 GNPS2-PRIVATE-90d016e89eab4e91b6d170798e5ee603
844 specs_ms.mgf *..* :5586 97 -1 0 512.285 1 1.0 0 0 17535800.0 17535800.0 isosteviol acyl-b-D-glucuronide temp/specs_ms.mgf844 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 23 0 0.0 512.285 0 GNPS2-PRIVATE-48996bfb2f3f4222a89621a496001157
846 specs_ms.mgf *..* :5460 99 -1 0 512.322 1 1.0 0 0 5503810.0 5503810.0 pregnanolone 3-b-D-glucuronide temp/specs_ms.mgf846 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 22 0 0.0 512.322 0 GNPS2-PRIVATE-b2c2e6572e734dad920609c893c8d203
855 specs_ms.mgf *..* :5627 108 -1 0 569.332 1 1.0 0 0 49276.0 49276.0 Ursodeoxycholic Acid Acyl-Beta-D-glucuronide temp/specs_ms.mgf855 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 13 0 0.0 569.332 0 GNPS2-PRIVATE-f6561a9d46a848479306b55804dbd93f
847 specs_ms.mgf *..* :5523 100 -1 0 514.338 1 1.0 0 0 467829.0 467829.0 Pregnanediol-3-Glucuronide temp/specs_ms.mgf847 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 514.338 0 GNPS2-PRIVATE-a3f2d29449684e33867b03ef8a1295aa
848 specs_ms.mgf *..* :2571 101 -1 0 527.049 1 1.0 0 0 245997.0 245997.0 Genistein 7-Beta-D-Glucuronide 4’-Sulfate temp/specs_ms.mgf848 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 19 0 0.0 527.049 0 GNPS2-PRIVATE-c3436a57f305436696ff51c1b1a65ac0
849 specs_ms.mgf *..* :2652 102 -1 0 527.049 1 1.0 0 0 50741.1 50741.1 Genistein-7-sulfate 4’-b-D-glucuronide temp/specs_ms.mgf849 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 16 0 0.0 527.049 0 GNPS2-PRIVATE-77e48d7249e14219b4483fe279db529a
850 specs_ms.mgf *..* :3206 103 -1 0 539.249 1 1.0 0 0 2603980.0 2603980.0 Cortisol 21-Beta-D-Glucuronide temp/specs_ms.mgf850 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 23 0 0.0 539.249 0 GNPS2-PRIVATE-edfc82d1307841f291f62e10043f7953
851 specs_ms.mgf *..* :4026 104 -1 0 545.165 1 1.0 0 0 10177800.0 10177800.0 Curcumin Beta-D-Glucuronide temp/specs_ms.mgf851 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 20 0 0.0 545.165 0 GNPS2-PRIVATE-350ed9314822476790526e8344eecd29
852 specs_ms.mgf *..* :5826 105 -1 0 553.337 1 1.0 0 0 189772.0 189772.0 lithocholic acid 3-O-glucuronide temp/specs_ms.mgf852 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 20 0 0.0 553.337 0 GNPS2-PRIVATE-06fa192c5ba6418586d3c2db837593b3
853 specs_ms.mgf *..* :5952 106 -1 0 553.337 1 1.0 0 0 360651.0 360651.0 lithocholic Acid 24-Acyl-O-beta-D-glucuronide temp/specs_ms.mgf853 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 21 0 0.0 553.337 0 GNPS2-PRIVATE-063e415981f143d581d8abba236afa6c
854 specs_ms.mgf *..* :5608 107 -1 0 569.332 1 1.0 0 0 1127510.0 1127510.0 Deoxycholic Acid 3-O-Beta-D-Glucuronide temp/specs_ms.mgf854 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 23 0 0.0 569.332 0 GNPS2-PRIVATE-d2e315de68ec4513a08ad44ed263f3f2
39 specs_ms.mgf *..* :5688 2 -1 0 471.346 1 1.0 0 0 54451.4 54451.4 Asiatic acid temp/specs_ms.mgf39 -1 240807_pos_phytomls_working.mgf 0.0 20 0 0.0 471.346 0 GNPS2-PRIVATE-8f88046b550548119228b7286cf4cf32
41 specs_ms.mgf *..* :5681 4 -1 0 453.336 1 1.0 0 0 432621.0 432621.0 Asiatic acid temp/specs_ms.mgf41 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 453.336 0 GNPS2-PRIVATE-f491e1dd4d654867b235226f91d14c90
88 specs_ms.mgf *..* :3678 51 -1 0 303.099 1 1.0 0 0 19558.1 19558.1 (S)-Abscisic acid temp/specs_ms.mgf88 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 303.099 0 GNPS2-PRIVATE-e4dab709f2b14d179442b46314be2c91
42 specs_ms.mgf *..* :6053 5 -1 0 197.154 1 1.0 0 0 22753.2 22753.2 (-)-Bornyl acetate temp/specs_ms.mgf42 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 197.154 0 GNPS2-PRIVATE-034239806537441ea8bd8b8664eef300
67 specs_ms.mgf *..* :5988 30 -1 0 433.105 0 1.0 0 0 20086.0 20086.0 Rotenone temp/specs_ms.mgf67 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 433.105 0 GNPS2-PRIVATE-44a7b6cc2e5d4ebcbe7412d8b093392a
68 specs_ms.mgf *..* :2511 31 -1 0 443.097 1 1.0 0 0 1300690.0 1300690.0 (−)-Epicatechin gallate temp/specs_ms.mgf68 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 443.097 0 GNPS2-PRIVATE-dbc7b51b3126499ca9e8dcdf175244d4
69 specs_ms.mgf *..* :2834 32 -1 0 581.186 1 1.0 0 0 207200.0 207200.0 Narirutin temp/specs_ms.mgf69 -1 240807_pos_phytomls_working.mgf 0.0 22 0 0.0 581.186 0 GNPS2-PRIVATE-23a1c9f81af244e39c836b2accb6174b
71 specs_ms.mgf *..* :2867 34 -1 0 619.142 1 1.0 0 0 36133.0 36133.0 Narirutin temp/specs_ms.mgf71 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 619.142 0 GNPS2-PRIVATE-466d344ad1af47a3958d553bcd72c4d7
741 specs_ms.mgf *..* :5304 704 -1 0 515.228 1 1.0 0 0 39702.4 39702.4 Nomilin temp/specs_ms.mgf741 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 515.228 0 GNPS2-PRIVATE-9472caa98c0d487581e066a7d0f8b3f7
73 specs_ms.mgf *..* :452 36 -1 0 309.178 1 1.0 0 0 2349820.0 2349820.0 Proline Beta temp/specs_ms.mgf73 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 309.178 0 GNPS2-PRIVATE-3949686779b9454289082e5692679290
74 specs_ms.mgf *..* :453 37 -1 0 166.084 1 1.0 0 0 39023.4 39023.4 Proline Beta temp/specs_ms.mgf74 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 166.084 0 GNPS2-PRIVATE-565c07852e4943a7926f6cb30cab6bbe
75 specs_ms.mgf *..* :451 38 -1 0 287.197 1 1.0 0 0 8202510.0 8202510.0 Proline Beta temp/specs_ms.mgf75 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 287.197 0 GNPS2-PRIVATE-0290d2faf9944f4f86efa2b4ad3db3c3
740 specs_ms.mgf *..* :3709 703 -1 0 485.084 1 1.0 0 0 15387.6 15387.6 Trifolirhizin temp/specs_ms.mgf740 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 485.084 0 GNPS2-PRIVATE-1945110a62ad485bbf484b5dbfa4a0d4
77 specs_ms.mgf *..* :4154 40 -1 0 359.147 1 1.0 0 0 274909.0 274909.0 1,3,5-Trimethoxybenzene temp/specs_ms.mgf77 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 359.147 0 GNPS2-PRIVATE-d09d1896558d49079d5a5290f54f8a25
739 specs_ms.mgf *..* :3706 702 -1 0 469.111 1 1.0 0 0 26709.2 26709.2 Trifolirhizin temp/specs_ms.mgf739 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 469.111 0 GNPS2-PRIVATE-c3ae3d8da7d44e80806e7a8b328d8928
79 specs_ms.mgf *..* :4459 42 -1 0 206.044 1 1.0 0 0 88517.0 88517.0 (R)-lipoic acid temp/specs_ms.mgf79 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 206.044 0 GNPS2-PRIVATE-d1b52790b9ea4fcfb830342498608505
80 specs_ms.mgf *..* :6683 43 -1 0 205.195 0 1.0 0 0 69031.9 69031.9 (±)-α-Bisabolol temp/specs_ms.mgf80 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 205.195 0 GNPS2-PRIVATE-d91b0c2d9a1f4f9f9427d2d9d819871d
81 specs_ms.mgf *..* :6282 44 -1 0 445.404 1 1.0 0 0 33362.6 33362.6 (±)-α-Bisabolol temp/specs_ms.mgf81 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 445.404 0 GNPS2-PRIVATE-3dc51a7578d945d58c8d8ad0633ef7b1
82 specs_ms.mgf *..* :3661 45 -1 0 265.143 1 1.0 0 0 194565.0 194565.0 (S)-Abscisic acid temp/specs_ms.mgf82 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 265.143 0 GNPS2-PRIVATE-3a21aa42cd29461a80583938e60766ec
83 specs_ms.mgf *..* :3656 46 -1 0 247.132 1 1.0 0 0 702670.0 702670.0 (S)-Abscisic acid temp/specs_ms.mgf83 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 247.132 0 GNPS2-PRIVATE-775fcf61a2ae465691db55c816bdbdf0
84 specs_ms.mgf *..* :3666 47 -1 0 551.262 1 1.0 0 0 1596110.0 1596110.0 (S)-Abscisic acid temp/specs_ms.mgf84 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 551.262 0 GNPS2-PRIVATE-3cf304437566476bb24c29e34d873436
85 specs_ms.mgf *..* :3662 48 -1 0 287.125 1 1.0 0 0 22384.9 22384.9 (S)-Abscisic acid temp/specs_ms.mgf85 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 287.125 0 GNPS2-PRIVATE-2877bcd61cad4bd78f0fcd2d53955ef4
738 specs_ms.mgf *..* :3707 701 -1 0 915.232 1 1.0 0 0 753618.0 753618.0 Trifolirhizin temp/specs_ms.mgf738 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 915.232 0 GNPS2-PRIVATE-b4b075c4bfd24940b6a494db5010bd1d
66 specs_ms.mgf *..* :5991 29 -1 0 789.291 1 1.0 0 0 7235.85 7235.85 Rotenone temp/specs_ms.mgf66 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 789.291 0 GNPS2-PRIVATE-30cfb122420f4e65b2ad2d2f2c62184d
65 specs_ms.mgf *..* :5959 28 -1 0 417.131 0 1.0 0 0 27173.2 27173.2 Rotenone temp/specs_ms.mgf65 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 417.131 0 GNPS2-PRIVATE-faeeceb080eb48c0bfd15e3b68196584
64 specs_ms.mgf *..* :5986 27 -1 0 811.273 1 1.0 0 0 119487.0 119487.0 Rotenone temp/specs_ms.mgf64 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 811.273 0 GNPS2-PRIVATE-91e2d2ee194c4dce805308b44b8cc4fa
52 specs_ms.mgf *..* :3979 15 -1 0 293.042 0 1.0 0 0 11246.2 11246.2 Genistein temp/specs_ms.mgf52 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 293.042 0 GNPS2-PRIVATE-6b6c07d0b84c44fc9dc4ff3b92ef9649
742 specs_ms.mgf *..* :5342 705 -1 0 497.216 1 1.0 0 0 12353.7 12353.7 Nomilin temp/specs_ms.mgf742 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 497.216 0 GNPS2-PRIVATE-3f77cf72c62745de86b8349d5c6588ae
44 specs_ms.mgf *..* :3506 7 -1 0 206.067 1 1.0 0 0 291286.0 291286.0 Lipoamide temp/specs_ms.mgf44 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 206.067 0 GNPS2-PRIVATE-dd8259c19097484e8b3ae50adb069e2b
45 specs_ms.mgf *..* :5988 8 -1 0 433.108 0 1.0 0 0 20086.0 20086.0 Lipoamide temp/specs_ms.mgf45 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 433.108 0 GNPS2-PRIVATE-03cbd3e77bef418484cca05e757a4779
46 specs_ms.mgf *..* :3511 9 -1 0 228.049 1 1.0 0 0 5077.56 5077.56 Lipoamide temp/specs_ms.mgf46 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 228.049 0 GNPS2-PRIVATE-bd823381d2264988a75887241c97c2c7
47 specs_ms.mgf *..* :3518 10 -1 0 411.126 1 1.0 0 0 45956.3 45956.3 Lipoamide temp/specs_ms.mgf47 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 411.126 0 GNPS2-PRIVATE-e8110ab806f743d7af58207c4eac9010
48 specs_ms.mgf *..* :3544 11 -1 0 244.023 0 1.0 0 0 18306.0 18306.0 Lipoamide temp/specs_ms.mgf48 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 244.023 0 GNPS2-PRIVATE-251caf443ca4429fb4539710c59b81cb
50 specs_ms.mgf *..* :4011 13 -1 0 271.06 1 1.0 0 0 131326.0 131326.0 Genistein temp/specs_ms.mgf50 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 271.06 0 GNPS2-PRIVATE-485308145a6d4a4faa6ba56457a9e560
51 specs_ms.mgf *..* :3983 14 -1 0 563.095 1 1.0 0 0 22123.5 22123.5 Genistein temp/specs_ms.mgf51 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 563.095 0 GNPS2-PRIVATE-1613e8c26ed343d09ea6bf692099461d
53 specs_ms.mgf *..* :2849 16 -1 0 273.076 1 1.0 0 0 73809.1 73809.1 (±)-Naringenin temp/specs_ms.mgf53 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 273.076 0 GNPS2-PRIVATE-9987aada581b450b968ed0d811b4b546
63 specs_ms.mgf *..* :5996 26 -1 0 395.149 1 1.0 0 0 33609500.0 33609500.0 Rotenone temp/specs_ms.mgf63 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 395.149 0 GNPS2-PRIVATE-a69afca962844d1fadc1afedf26ac480
54 specs_ms.mgf *..* :3408 17 -1 0 255.065 0 1.0 0 0 14379.8 14379.8 (±)-Naringenin temp/specs_ms.mgf54 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 255.065 0 GNPS2-PRIVATE-4229d49af95b45f39904ba6d7a49eaea
55 specs_ms.mgf *..* :1591 18 -1 0 291.086 1 1.0 0 0 996564.0 996564.0 (−)-Catechin temp/specs_ms.mgf55 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 291.086 0 GNPS2-PRIVATE-1a9f2977fcc447c0933f295e3110f741
56 specs_ms.mgf *..* :2849 16 -1 0 273.076 1 1.0 0 0 73809.1 73809.1 (±)-Naringenin temp/specs_ms.mgf56 -1 240807_pos_phytomls_working.mgf 2.01159 11 0 0.000549316 273.075 0 GNPS2-PRIVATE-9987aada581b450b968ed0d811b4b546
57 specs_ms.mgf *..* :3408 17 -1 0 255.065 0 1.0 0 0 14379.8 14379.8 (±)-Naringenin temp/specs_ms.mgf57 -1 240807_pos_phytomls_working.mgf 2.09381 7 0 0.000534058 255.065 0 GNPS2-PRIVATE-4229d49af95b45f39904ba6d7a49eaea
58 specs_ms.mgf *..* :1446 21 -1 0 307.081 1 1.0 0 0 1627450.0 1627450.0 (-)-Epigallocatechin temp/specs_ms.mgf58 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 307.081 0 GNPS2-PRIVATE-9cd3a74481284c18aeb7d929d5940420
60 specs_ms.mgf *..* :1459 23 -1 0 635.137 1 1.0 0 0 28506.8 28506.8 (-)-Epigallocatechin temp/specs_ms.mgf60 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 635.137 0 GNPS2-PRIVATE-31bd72b6b9754f50b6946d3c574ffcce
61 specs_ms.mgf *..* :4011 13 -1 0 271.06 1 1.0 0 0 131326.0 131326.0 Genistein temp/specs_ms.mgf61 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 271.06 0 GNPS2-PRIVATE-485308145a6d4a4faa6ba56457a9e560
62 specs_ms.mgf *..* :5951 25 -1 0 394.142 0 1.0 0 0 1185100.0 1185100.0 Rotenone temp/specs_ms.mgf62 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 394.142 0 GNPS2-PRIVATE-450f089ca9d14a5d9192ac171e3ac718
836 specs_ms.mgf *..* :3366 89 -1 0 479.118 1 1.0 0 0 950559.0 950559.0 Hesperetin 3’-O-Beta-D-Glucuronide temp/specs_ms.mgf836 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 25 0 0.0 479.118 0 GNPS2-PRIVATE-13604e4fe60d45e9a8573f055a1bd16e
835 specs_ms.mgf *..* :3017 88 -1 0 479.118 1 1.0 0 0 646189.0 646189.0 rac-Hesperetin 3’-O-Beta-D-Glucuronide (Mixture of Diastereomers) temp/specs_ms.mgf835 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 24 0 0.0 479.118 0 GNPS2-PRIVATE-f813c5faca2c488789927438ec896ace
834 specs_ms.mgf *..* :2956 87 -1 0 479.118 1 1.0 0 0 7930970.0 7930970.0 rac-Hesperetin 7-O-beta-D-Glucuronide temp/specs_ms.mgf834 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 479.118 0 GNPS2-PRIVATE-9d40e3d48ce549b68fa9890055a7efbf
833 specs_ms.mgf *..* :2618 86 -1 0 479.082 1 1.0 0 0 1139080.0 1139080.0 Quercetin 3-O-glucuronide temp/specs_ms.mgf833 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 20 0 0.0 479.082 0 GNPS2-PRIVATE-aae4b5652ad94af7bb45101ff7999038
770 specs_ms.mgf *..* :1946 23 -1 0 353.087 1 1.0 0 0 2698530.0 2698530.0 7-Hydroxy-4-Methyl Coumarin Glucuronide temp/specs_ms.mgf770 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 15 0 0.0 353.087 0 GNPS2-PRIVATE-52cb025bd64b416c8ef8c3eb7e8d60ec
771 specs_ms.mgf *..* :446 24 -1 0 353.134 1 1.0 0 0 12608200.0 12608200.0 Cotinine N-Alpha-D-Glucuronide temp/specs_ms.mgf771 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 15 0 0.0 353.134 0 GNPS2-PRIVATE-32a0f4fb46b6495a9da1503c83efabf1
772 specs_ms.mgf *..* :431 25 -1 0 353.134 1 1.0 0 0 27796700.0 27796700.0 Cotinine N-Beta-D-Glucuronide temp/specs_ms.mgf772 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 13 0 0.0 353.134 0 GNPS2-PRIVATE-6d43d43a2d644d6385845fb39742c86a
773 specs_ms.mgf *..* :452 26 -1 0 353.134 1 1.0 0 0 17325200.0 17325200.0 Serotonin beta-D-Glucuronide temp/specs_ms.mgf773 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 8 0 0.0 353.134 0 GNPS2-PRIVATE-151faa120cbc4cad8702bae12583211e
774 specs_ms.mgf *..* :1107 27 -1 0 354.118 1 1.0 0 0 1117610.0 1117610.0 5-HydroxyTryptophol beta-D-Glucuronide temp/specs_ms.mgf774 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 354.118 0 GNPS2-PRIVATE-a7e986eb4dcb487498e6b2c5d2dbcbc0
775 specs_ms.mgf *..* :1489 28 -1 0 357.082 1 1.0 0 0 233275.0 233275.0 Caffeic Acid 3-beta-D-Glucuronide temp/specs_ms.mgf775 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 16 0 0.0 357.082 0 GNPS2-PRIVATE-703f90d706fd4e65bdc290544e8e3eaa
776 specs_ms.mgf *..* :1227 29 -1 0 359.097 1 1.0 0 0 137658.0 137658.0 3,5-Dihydroxyphenylpropanoic Acid 3-O-Beta-D-Glucuronide temp/specs_ms.mgf776 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 359.097 0 GNPS2-PRIVATE-ac78760d9a5747b2b9c220d178b5e6ba
777 specs_ms.mgf *..* :3806 30 -1 0 364.139 1 1.0 0 0 572321.0 572321.0 o-phenylphenol glucuronide temp/specs_ms.mgf777 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 364.139 0 GNPS2-PRIVATE-b8f4ea375f0849caa1266e257215b790
778 specs_ms.mgf *..* :396 31 -1 0 369.129 1 1.0 0 0 1022740.0 1022740.0 trans-3'-Hydroxy Cotinine N-b-D-Glucuronide temp/specs_ms.mgf778 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 8 0 0.0 369.129 0 GNPS2-PRIVATE-d8f0f0028a7b4c3781aa1c04f39be3dc
779 specs_ms.mgf *..* :451 32 -1 0 369.129 1 1.0 0 0 11076900.0 11076900.0 trans-3'-Hydroxy Cotinine O-b-D-Glucuronide temp/specs_ms.mgf779 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 9 0 0.0 369.129 0 GNPS2-PRIVATE-faffd0628cb84b8e8f65e986a07a1c6a
780 specs_ms.mgf *..* :2064 33 -1 0 371.097 1 1.0 0 0 93951.6 93951.6 Isoferulic Acid 3-O-beta-D-Glucuronide temp/specs_ms.mgf780 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 12 0 0.0 371.097 0 GNPS2-PRIVATE-01f26e85188f4f618dac7cbaf313d8f1
781 specs_ms.mgf *..* :2116 34 -1 0 374.108 1 1.0 0 0 5498000.0 5498000.0 Acetylsalicylic AcidAcyl-Beta-D-glucuronide temp/specs_ms.mgf781 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 12 0 0.0 374.108 0 GNPS2-PRIVATE-483cf912dbdf471b98eccaaa2e8c7e93
782 specs_ms.mgf *..* :2341 35 -1 0 374.108 1 1.0 0 0 1216980.0 1216980.0 monomethyl phthalate O-beta-D-Glucuronide temp/specs_ms.mgf782 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 13 0 0.0 374.108 0 GNPS2-PRIVATE-fd8f520c992a4a10826a90b13c0890c7
783 specs_ms.mgf *..* :1556 36 -1 0 376.124 1 1.0 0 0 4241000.0 4241000.0 Dihydro Caffeic Acid3-O-Beta-D-Glucuronide temp/specs_ms.mgf783 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 376.124 0 GNPS2-PRIVATE-a25dd2f628294faba48668de712f7642
784 specs_ms.mgf *..* :4834 37 -1 0 377.101 1 1.0 0 0 388118.0 388118.0 1-Hydroxypyrene beta-D-Glucuronide temp/specs_ms.mgf784 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 22 0 0.0 377.101 0 GNPS2-PRIVATE-e7b4a60c6d2b41ae8ce7341e1b4a31b5
785 specs_ms.mgf *..* :1584 38 -1 0 388.124 1 1.0 0 0 850653.0 850653.0 Ferulic Acid 4-O-beta-D-Glucuronide temp/specs_ms.mgf785 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 11 0 0.0 388.124 0 GNPS2-PRIVATE-c6351516784e49cdacb71a0081902607
786 specs_ms.mgf *..* :2162 39 -1 0 390.135 1 1.0 0 0 984257.0 984257.0 Dihydro Isoferulic Acid 3-O-beta-D-Glucuronide temp/specs_ms.mgf786 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 390.135 0 GNPS2-PRIVATE-426c2aa5cbed4000b520c5325f950c72
787 specs_ms.mgf *..* :1706 40 -1 0 390.139 1 1.0 0 0 1776120.0 1776120.0 Dihydro Ferulic Acid 4-O-b-D-Glucuronide temp/specs_ms.mgf787 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 15 0 0.0 390.139 0 GNPS2-PRIVATE-abd19f5a69464d62aefc2e391ddaf12c
788 specs_ms.mgf *..* :2729 41 -1 0 394.15 1 1.0 0 0 90945.2 90945.2 Bisphenol F Mono-beta-D-glucuronide temp/specs_ms.mgf788 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 8 0 0.0 394.15 0 GNPS2-PRIVATE-783608befd874309b55c30ffaceaec5a
769 specs_ms.mgf *..* :1316 22 -1 0 348.129 1 1.0 0 0 171623.0 171623.0 3’-Hydroxytyrosol 3’-Glucuronide temp/specs_ms.mgf769 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 16 0 0.0 348.129 0 GNPS2-PRIVATE-da7f3812d7f94ebda15c9ab434d40f60
768 specs_ms.mgf *..* :1096 21 -1 0 348.129 1 1.0 0 0 1632690.0 1632690.0 3’-Hydroxytyrosol4’-Glucuronide temp/specs_ms.mgf768 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 348.129 0 GNPS2-PRIVATE-0d46e38f8dbd4143b175dfb78635fcfc
767 specs_ms.mgf *..* :663 20 -1 0 348.093 1 1.0 0 0 46680.5 46680.5 3,5-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide temp/specs_ms.mgf767 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 12 0 0.0 348.093 0 GNPS2-PRIVATE-435030269709406697c4b55d3670b0dd
756 specs_ms.mgf *..* :1926 9 -1 0 316.103 1 1.0 0 0 22146.4 22146.4 Benzoic Acid Acyl-b-D-glucuronide temp/specs_ms.mgf756 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 10 0 0.0 316.103 0 GNPS2-PRIVATE-f240ae8600534a1fb1fc29f6a3d0bddc
748 specs_ms.mgf *..* :557 1 -1 0 245.063 1 1.0 0 0 67358.3 67358.3 Ethyl glucuronide temp/specs_ms.mgf748 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 9 0 0.0 245.063 0 GNPS2-PRIVATE-eaa9a02d03f54f62b5c27d01b2800d48
749 specs_ms.mgf *..* :1097 2 -1 0 259.079 1 1.0 0 0 76983.2 76983.2 Propyl Beta-D-Glucuronide temp/specs_ms.mgf749 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 12 0 0.0 259.079 0 GNPS2-PRIVATE-e673b8a2bba64035977e41725952a4d0
750 specs_ms.mgf *..* :586 3 -1 0 270.118 1 1.0 0 0 1182700.0 1182700.0 Propylene Glycol 1-Glucuronide (MixtureofDiastereomers) temp/specs_ms.mgf750 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 13 0 0.0 270.118 0 GNPS2-PRIVATE-ef6e70630f344a6a9b91601f85774da2
751 specs_ms.mgf *..* :656 4 -1 0 286.092 1 1.0 0 0 6378760.0 6378760.0 2-Aminophenyl Beta-D-Glucuronide temp/specs_ms.mgf751 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 11 0 0.0 286.092 0 GNPS2-PRIVATE-d8f48dff5b2e4e3682f8f78092db320c
752 specs_ms.mgf *..* :720 5 -1 0 300.071 1 1.0 0 0 2475060.0 2475060.0 nicotinic acid acyl-b-D-Glucuronide temp/specs_ms.mgf752 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 9 0 0.0 300.071 0 GNPS2-PRIVATE-14833e0a97064435803dd53091aef342
753 specs_ms.mgf *..* :2601 6 -1 0 302.123 1 1.0 0 0 25508.2 25508.2 P-cresol glucuronide temp/specs_ms.mgf753 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 13 0 0.0 302.123 0 GNPS2-PRIVATE-a224b3ceed22495ebf58cbe0c2148cab
754 specs_ms.mgf *..* :1177 7 -1 0 310.092 1 1.0 0 0 491695.0 491695.0 4-HydroxyindoleO-b-D-Glucuronide temp/specs_ms.mgf754 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 14 0 0.0 310.092 0 GNPS2-PRIVATE-393566e3ffb94dc4afa3588a54fe51c2
755 specs_ms.mgf *..* :1576 8 -1 0 310.092 1 1.0 0 0 114267.0 114267.0 Indoxyl glucuronide temp/specs_ms.mgf755 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 16 0 0.0 310.092 0 GNPS2-PRIVATE-4e61b86a34e7419cbc053e61ac14c9d2
757 specs_ms.mgf *..* :3409 10 -1 0 321.097 0 1.0 0 0 105404.0 105404.0 1-Naphthol Beta-D-Glucuronide temp/specs_ms.mgf757 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 321.097 0 GNPS2-PRIVATE-288af9b7d29a4c08b0d9d832991944d4
766 specs_ms.mgf *..* :1093 19 -1 0 348.083 1 1.0 0 0 62029.1 62029.1 3,4-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide temp/specs_ms.mgf766 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 13 0 0.0 348.083 0 GNPS2-PRIVATE-a5d08f815043436e897c950f22accbf9
758 specs_ms.mgf *..* :686 11 -1 0 328.103 1 1.0 0 0 2426450.0 2426450.0 Acetaminophen glucuronide temp/specs_ms.mgf758 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 11 0 0.0 328.103 0 GNPS2-PRIVATE-c73aaa6b901b4ed1a70593ee0b44e8ba
759 specs_ms.mgf *..* :596 12 -1 0 330.118 1 1.0 0 0 2424590.0 2424590.0 Dopamine 3-Beta-D-Glucuronide temp/specs_ms.mgf759 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 11 0 0.0 330.118 0 GNPS2-PRIVATE-22dba204bf6449df806814e757c15784
760 specs_ms.mgf *..* :461 13 -1 0 330.118 1 1.0 0 0 30603800.0 30603800.0 Dopamine 4-Beta-D-Glucuronide temp/specs_ms.mgf760 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 14 0 0.0 330.118 0 GNPS2-PRIVATE-85f4e48617474874bfca46be8bb890d8
761 specs_ms.mgf *..* :1156 14 -1 0 332.134 1 1.0 0 0 1953160.0 1953160.0 Tyrosol Glucuronide temp/specs_ms.mgf761 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 15 0 0.0 332.134 0 GNPS2-PRIVATE-c6fc98a25c9e4209bae9cb52743c2e23
762 specs_ms.mgf *..* :1729 15 -1 0 337.053 1 1.0 0 0 67265.8 67265.8 1-Salicylate Glucuronide temp/specs_ms.mgf762 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 11 0 0.0 337.053 0 GNPS2-PRIVATE-8865d2a5b30f4f279606bdd522c385ae
763 specs_ms.mgf *..* :1618 16 -1 0 339.071 1 1.0 0 0 496255.0 496255.0 7-hydroxy Coumarin Glucuronide - aka Umbelliferone temp/specs_ms.mgf763 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 14 0 0.0 339.071 0 GNPS2-PRIVATE-78b5619521494966a59bd1dd24d2a9ac
764 specs_ms.mgf *..* :385 17 -1 0 339.155 1 1.0 0 0 4917430.0 4917430.0 nicotine N-b-D-Glucuronide temp/specs_ms.mgf764 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 12 0 0.0 339.155 0 GNPS2-PRIVATE-cca4bac6b79c4dd5a2f75baf90b132ba
765 specs_ms.mgf *..* :3746 18 -1 0 344.17 1 1.0 0 0 81492.6 81492.6 Thymol O-(beta)-D-Glucuronide temp/specs_ms.mgf765 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 13 0 0.0 344.17 0 GNPS2-PRIVATE-8c14ea3146bc4c81b7409b912e7b68db
789 specs_ms.mgf *..* :1418 42 -1 0 395.145 1 1.0 0 0 447787.0 447787.0 N-Acetyl Serotonin Beta-D-Glucuronide temp/specs_ms.mgf789 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 395.145 0 GNPS2-PRIVATE-586fdb39ccbc4f5d978688e3acaaa76e
790 specs_ms.mgf *..* :5386 43 -1 0 400.196 1 1.0 0 0 570897.0 570897.0 Ibuprofen Acyl-Beta-D-glucuronide (mixture of diastereomers) temp/specs_ms.mgf790 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 14 0 0.0 400.196 0 GNPS2-PRIVATE-edf93ba18f754736849d6532f21739f8
791 specs_ms.mgf *..* :3395 44 -1 0 402.139 1 1.0 0 0 5215050.0 5215050.0 monopropyl phthalate O-beta-D-glucuronide temp/specs_ms.mgf791 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 14 0 0.0 402.139 0 GNPS2-PRIVATE-65200f0daa5149158e4cd72e96a1f872
823 specs_ms.mgf *..* :3167 76 -1 0 465.212 1 1.0 0 0 343830.0 343830.0 Estriol 16α-(β-D-Glucuronide) temp/specs_ms.mgf823 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 465.212 0 GNPS2-PRIVATE-72dc5459f7384bdcafc3c88f5a49f97b
815 specs_ms.mgf *..* :3793 68 -1 0 449.217 1 1.0 0 0 132096.0 132096.0 Estradiol 3-(β-D-Glucuronide) temp/specs_ms.mgf815 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 25 0 0.0 449.217 0 GNPS2-PRIVATE-0982dc3cdae243cd9c5038a9613d4262
816 specs_ms.mgf *..* :4065 69 -1 0 450.139 1 1.0 0 0 3443300.0 3443300.0 monobenzyl phthalate b-D-glucuronide temp/specs_ms.mgf816 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 16 0 0.0 450.139 0 GNPS2-PRIVATE-6b8cf1f91f62423d9e10ebd674d6c832
817 specs_ms.mgf *..* :1496 70 -1 0 454.15 1 1.0 0 0 14213100.0 14213100.0 Desacetyl Bisacodyl b-D-Glucuronide temp/specs_ms.mgf817 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 454.15 0 GNPS2-PRIVATE-8e2d71c7b7fb4cec8f7e14e5a3123fca
818 specs_ms.mgf *..* :4124 71 -1 0 461.108 1 1.0 0 0 226257.0 226257.0 Wogonoside temp/specs_ms.mgf818 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 21 0 0.0 461.108 0 GNPS2-PRIVATE-e7c2b84c677a4573b53d22e905997bc3
819 specs_ms.mgf *..* :3601 72 -1 0 462.113 0 1.0 0 0 145721.0 145721.0 Formononetin 7-O-Beta-D-Glucuronide temp/specs_ms.mgf819 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 462.113 0 GNPS2-PRIVATE-c401d1b7c9ae481a8174ca00a6e9ca08
820 specs_ms.mgf *..* :2721 73 -1 0 463.087 1 1.0 0 0 1140550.0 1140550.0 Scutellarin temp/specs_ms.mgf820 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 19 0 0.0 463.087 0 GNPS2-PRIVATE-3b9ede91cb934cec99d382122f41bf11
821 specs_ms.mgf *..* :2727 74 -1 0 463.087 1 1.0 0 0 1853050.0 1853050.0 Luteolin 7-O-Glucuronide temp/specs_ms.mgf821 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 16 0 0.0 463.087 0 GNPS2-PRIVATE-0bc6d87249d94980b411dafedf27ffa3
822 specs_ms.mgf *..* :2903 75 -1 0 463.087 1 1.0 0 0 1274520.0 1274520.0 Kaempferol 3-glucuronide temp/specs_ms.mgf822 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 463.087 0 GNPS2-PRIVATE-bf93f68f000449ba9782493aa8ea1d77
824 specs_ms.mgf *..* :3558 77 -1 0 465.212 1 1.0 0 0 127261.0 127261.0 4-hydroxyestradiol 4-O-beta-D-Glucuronide temp/specs_ms.mgf824 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 26 0 0.0 465.212 0 GNPS2-PRIVATE-c6c97d1e9fc24f40b67532f3698189ec
813 specs_ms.mgf *..* :3001 66 -1 0 449.108 1 1.0 0 0 1026080.0 1026080.0 naringenin 4'-O-b-D-glucuronide temp/specs_ms.mgf813 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 22 0 0.0 449.108 0 GNPS2-PRIVATE-15b318df833145d5abecf3558bf54953
825 specs_ms.mgf *..* :4489 78 -1 0 471.222 1 1.0 0 0 346631.0 346631.0 (S)-6-Gingerol-4'-O-Beta-glucuronide temp/specs_ms.mgf825 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 15 0 0.0 471.222 0 GNPS2-PRIVATE-753cf040d6524415bda1e03bc1171c57
826 specs_ms.mgf *..* :5750 79 -1 0 472.217 1 1.0 0 0 14922500.0 14922500.0 monooctyl phthalate b-D-glucuronide temp/specs_ms.mgf826 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 472.217 0 GNPS2-PRIVATE-79a524fe6a80453c9fa727c10dc129e3
827 specs_ms.mgf *..* :5611 80 -1 0 472.218 1 1.0 0 0 15704000.0 15704000.0 mono-2-ethylhexyl phthalate glucuronide temp/specs_ms.mgf827 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 21 0 0.0 472.218 0 GNPS2-PRIVATE-62b281bb7c2a4209ab5004c24e604ab7
828 specs_ms.mgf *..* :4021 81 -1 0 475.233 1 1.0 0 0 4681290.0 4681290.0 norethindrone b-D-Glucuronide temp/specs_ms.mgf828 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 16 0 0.0 475.233 0 GNPS2-PRIVATE-df019d18d578457d92b9a26274dec8a6
829 specs_ms.mgf *..* :4248 82 -1 0 475.269 1 1.0 0 0 84279.3 84279.3 Tetrahydro 11-Deoxycorticosterone 3 Alpha-Beta-D-Glucuronide temp/specs_ms.mgf829 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 20 0 0.0 475.269 0 GNPS2-PRIVATE-22ed2f86063b41f09ea46a28ec12c6cb
830 specs_ms.mgf *..* :3257 83 -1 0 477.103 1 1.0 0 0 2270970.0 2270970.0 Diosmetin 7-O-Beta-D-Glucuronide temp/specs_ms.mgf830 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 21 0 0.0 477.103 0 GNPS2-PRIVATE-51d632c6161741b99e6e314fef3b0d58
831 specs_ms.mgf *..* :3426 84 -1 0 477.103 1 1.0 0 0 1134470.0 1134470.0 Diosmetin 3-O-Beta-D-Glucuronide temp/specs_ms.mgf831 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 477.103 0 GNPS2-PRIVATE-6c219e4804134da08f61a53fbee49c8b
832 specs_ms.mgf *..* :2288 85 -1 0 479.082 1 1.0 0 0 710258.0 710258.0 Quercetin7-O-Beta-D-Glucuronide temp/specs_ms.mgf832 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 479.082 0 GNPS2-PRIVATE-7ed2d87d531d4a3798ceb2c837ad0077
814 specs_ms.mgf *..* :3107 67 -1 0 449.108 1 1.0 0 0 1120660.0 1120660.0 Naringenin-7-O-β-D-Glucuronide temp/specs_ms.mgf814 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 16 0 0.0 449.108 0 GNPS2-PRIVATE-514717f4be244dcab9ffd073906b4516
812 specs_ms.mgf *..* :4018 65 -1 0 448.209 1 1.0 0 0 355655.0 355655.0 Estradiol 17-(B-D-Glucuronide) temp/specs_ms.mgf812 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 20 0 0.0 448.209 0 GNPS2-PRIVATE-61e8f2a542ee403186ae7e35a64f65d4
792 specs_ms.mgf *..* :2251 45 -1 0 405.082 1 1.0 0 0 2829250.0 2829250.0 isourolithin A-9 Glucuronide temp/specs_ms.mgf792 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 15 0 0.0 405.082 0 GNPS2-PRIVATE-0b663cb623b14ca3a60b4a8b6b00ac6e
801 specs_ms.mgf *..* :2026 54 -1 0 431.097 1 1.0 0 0 1671460.0 1671460.0 Daidzein 7-beta-D-Glucuronide temp/specs_ms.mgf801 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 15 0 0.0 431.097 0 GNPS2-PRIVATE-57f6c27671504dc7bb034af7472362c8
793 specs_ms.mgf *..* :2214 46 -1 0 405.118 1 1.0 0 0 741612.0 741612.0 trans-Resveratrol-4'-O-D-Glucuronide temp/specs_ms.mgf793 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 21 0 0.0 405.118 0 GNPS2-PRIVATE-f228c516c324496791ac5455701c6cdb
794 specs_ms.mgf *..* :2563 47 -1 0 405.118 1 1.0 0 0 411776.0 411776.0 trans-Resveratrol-3-O-β-D-Glucuronide temp/specs_ms.mgf794 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 20 0 0.0 405.118 0 GNPS2-PRIVATE-c315111a053847f9aa7bdfa4a053fddf
795 specs_ms.mgf *..* :2697 48 -1 0 405.118 1 1.0 0 0 2659520.0 2659520.0 cis Resveratrol 4’-O-Beta-D-Glucuronide temp/specs_ms.mgf795 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 21 0 0.0 405.118 0 GNPS2-PRIVATE-c7974043e302442cbd7944ec13dd4f5b
796 specs_ms.mgf *..* :2759 49 -1 0 405.118 1 1.0 0 0 199988.0 199988.0 cis-Resveratrol 3-O-Beta-D-Glucuronide temp/specs_ms.mgf796 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 20 0 0.0 405.118 0 GNPS2-PRIVATE-085ea89a2a48419d9ff27bd74917ab0a
797 specs_ms.mgf *..* :4336 50 -1 0 406.126 1 1.0 0 0 1386510.0 1386510.0 (S)-Naproxen Acyl-Beta-D-glucuronide temp/specs_ms.mgf797 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 15 0 0.0 406.126 0 GNPS2-PRIVATE-adade620b3b74d499be76ae221bc0690
798 specs_ms.mgf *..* :3931 51 -1 0 416.155 1 1.0 0 0 4920170.0 4920170.0 monobutyl phthalate acyl-b-D-glucuronide temp/specs_ms.mgf798 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 15 0 0.0 416.155 0 GNPS2-PRIVATE-c33bd89f8da44b40851b4e09f9fbd66d
799 specs_ms.mgf *..* :3124 52 -1 0 419.134 1 1.0 0 0 418004.0 418004.0 R,S Equol 7-β-D-Glucuronide temp/specs_ms.mgf799 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 23 0 0.0 419.134 0 GNPS2-PRIVATE-1f162388ceaf4cfa8bece7707d8e7219
800 specs_ms.mgf *..* :3416 53 -1 0 422.181 1 1.0 0 0 2977240.0 2977240.0 BisphenolABeta-D-Glucuronide temp/specs_ms.mgf800 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 17 0 0.0 422.181 0 GNPS2-PRIVATE-f6c60ffa2011433ea7cb289005a11d55
802 specs_ms.mgf *..* :2316 55 -1 0 431.097 1 1.0 0 0 21383300.0 21383300.0 Daidzein 4’-Beta-D-Glucuronide temp/specs_ms.mgf802 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 20 0 0.0 431.097 0 GNPS2-PRIVATE-314428fc4a764cc68a9ab0bf3b5df98d
811 specs_ms.mgf *..* :4184 64 -1 0 447.201 1 1.0 0 0 36349.9 36349.9 Estrone-3-Glucuronide temp/specs_ms.mgf811 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 14 0 0.0 447.201 0 GNPS2-PRIVATE-ecb1f9577ca4432d98dcc9cf1cf049c4
803 specs_ms.mgf *..* :4001 56 -1 0 431.097 1 1.0 0 0 2631490.0 2631490.0 Chrysin 7-Glucuronide temp/specs_ms.mgf803 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 13 0 0.0 431.097 0 GNPS2-PRIVATE-79e01e4ddf1540f8ab37b6a7be478113
804 specs_ms.mgf *..* :3634 57 -1 0 432.202 1 1.0 0 0 2049000.0 2049000.0 Diphenhydramine N-Beta-D-Glucuronide temp/specs_ms.mgf804 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 19 0 0.0 432.202 0 GNPS2-PRIVATE-be356fbc14f24dbdb5501a68c5b66894
805 specs_ms.mgf *..* :3766 58 -1 0 436.196 1 1.0 0 0 3980210.0 3980210.0 Bisphenol B Mono-b-D-glucuronide temp/specs_ms.mgf805 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 22 0 0.0 436.196 0 GNPS2-PRIVATE-cda0de275eaa4b8c9017e00e792d8eba
806 specs_ms.mgf *..* :2747 59 -1 0 447.092 1 1.0 0 0 5518280.0 5518280.0 Apigenin4'-O-b-D-Glucuronide temp/specs_ms.mgf806 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 447.092 0 GNPS2-PRIVATE-0cb76d81cb814a6ba58010eb2908f2a5
807 specs_ms.mgf *..* :2761 60 -1 0 447.092 1 1.0 0 0 5692460.0 5692460.0 Genistein 7-Beta-D-Glucuronide temp/specs_ms.mgf807 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 447.092 0 GNPS2-PRIVATE-f6a90ff5c863428bb0892bc8f486ee01
808 specs_ms.mgf *..* :2978 61 -1 0 447.092 1 1.0 0 0 1167240.0 1167240.0 Genistein 4’-Beta-D-Glucuronide temp/specs_ms.mgf808 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 16 0 0.0 447.092 0 GNPS2-PRIVATE-a677d17f542b4226bf5b20010bffd496
809 specs_ms.mgf *..* :3081 62 -1 0 447.092 1 1.0 0 0 17151300.0 17151300.0 Apigenin 7-O-Glucuronide temp/specs_ms.mgf809 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 18 0 0.0 447.092 0 GNPS2-PRIVATE-83297e08a13a48a9995848114027b92d
810 specs_ms.mgf *..* :3511 63 -1 0 447.092 1 1.0 0 0 3059420.0 3059420.0 Baicalin temp/specs_ms.mgf810 -1 240820_posGlcA_standards_single_adduct_v2.mgf 0.0 13 0 0.0 447.092 0 GNPS2-PRIVATE-f08367607bb842118419930e2551f95f
87 specs_ms.mgf *..* :3671 50 -1 0 529.28 1 1.0 0 0 414860.0 414860.0 (S)-Abscisic acid temp/specs_ms.mgf87 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 529.28 0 GNPS2-PRIVATE-1fa932496a3445238ba76549a6ce5097
70 specs_ms.mgf *..* :2891 33 -1 0 603.168 1 1.0 0 0 71862.4 71862.4 Narirutin temp/specs_ms.mgf70 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 603.168 0 GNPS2-PRIVATE-e008877fb266402e972c87bc365f9ecf
645 specs_ms.mgf *..* :1461 608 -1 0 341.087 1 1.0 0 0 8510310.0 8510310.0 Aesculin temp/specs_ms.mgf645 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 341.087 0 GNPS2-PRIVATE-17515eb2b04842df8a5341d776deef3a
156 specs_ms.mgf *..* :5716 119 -1 0 306.206 1 1.0 0 0 97912500.0 97912500.0 Capsaicin temp/specs_ms.mgf156 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 306.206 0 GNPS2-PRIVATE-7d27445b75154ec1ad6d2c026e9a0480
207 specs_ms.mgf *..* :5412 170 -1 0 445.143 1 1.0 0 0 27418.8 27418.8 Flavone temp/specs_ms.mgf207 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 445.143 0 GNPS2-PRIVATE-92b215018bfc407aaf56e8e6f2967e6c
206 specs_ms.mgf *..* :5438 169 -1 0 245.057 0 1.0 0 0 13429.7 13429.7 Flavone temp/specs_ms.mgf206 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 245.057 0 GNPS2-PRIVATE-6b3f77f80bb947f99935277aa371044b
720 specs_ms.mgf *..* :4837 683 -1 0 429.117 1 1.0 0 0 226069.0 226069.0 Calycosin 7-galactoside temp/specs_ms.mgf720 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 429.117 0 GNPS2-PRIVATE-41eec93919004f7da18d12ef33cad6c2
725 specs_ms.mgf *..* :2607 688 -1 0 931.206 1 1.0 0 0 46221.3 46221.3 Calycosin 7-galactoside temp/specs_ms.mgf725 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 931.206 0 GNPS2-PRIVATE-6b1887d681f3447d94d26b10c8b36866
154 specs_ms.mgf *..* :5334 117 -1 0 591.126 1 1.0 0 0 26963.2 26963.2 Biochanin A temp/specs_ms.mgf154 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 591.126 0 GNPS2-PRIVATE-959002d1e8cf4a21a48cb541ec6ccceb
155 specs_ms.mgf *..* :5332 118 -1 0 307.058 0 1.0 0 0 28813.4 28813.4 Biochanin A temp/specs_ms.mgf155 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 307.058 0 GNPS2-PRIVATE-c3f132368f834fa8891bc2469691da7c
721 specs_ms.mgf *..* :2596 684 -1 0 915.232 1 1.0 0 0 841075.0 841075.0 Calycosin 7-galactoside temp/specs_ms.mgf721 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 915.232 0 GNPS2-PRIVATE-528b1e85ce424104a4ea258fe8bf880c
202 specs_ms.mgf *..* :2212 165 -1 0 455.074 1 1.0 0 0 21612.7 21612.7 Daidzin temp/specs_ms.mgf202 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 455.074 0 GNPS2-PRIVATE-43c3273bdf6f45ad8433ecda6b6583ca
157 specs_ms.mgf *..* :5717 120 -1 0 633.387 1 1.0 0 0 164667.0 164667.0 Capsaicin temp/specs_ms.mgf157 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 633.387 0 GNPS2-PRIVATE-9f6260921ae442d39ed2a1cf9dad318e
158 specs_ms.mgf *..* :5709 121 -1 0 328.188 1 1.0 0 0 17699.7 17699.7 Capsaicin temp/specs_ms.mgf158 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 328.188 0 GNPS2-PRIVATE-b1b40baf83324f3b91eb7b1b7c2b0481
159 specs_ms.mgf *..* :5706 122 -1 0 611.405 1 1.0 0 0 2922420.0 2922420.0 Capsaicin temp/specs_ms.mgf159 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 611.405 0 GNPS2-PRIVATE-1fe372f8b6464ec7a8afd5bd9ed0e990
160 specs_ms.mgf *..* :5732 123 -1 0 344.162 0 1.0 0 0 17456.6 17456.6 Capsaicin temp/specs_ms.mgf160 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 344.162 0 GNPS2-PRIVATE-3fab8ccca8174442a511eb1320db8f64
161 specs_ms.mgf *..* :2633 124 -1 0 327.107 1 1.0 0 0 24937.5 24937.5 Bilobalide temp/specs_ms.mgf161 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 327.107 0 GNPS2-PRIVATE-3f7bdcecbc6f424fbf3dc5975ab432e5
162 specs_ms.mgf *..* :2609 125 -1 0 675.19 1 1.0 0 0 40809.0 40809.0 Bilobalide temp/specs_ms.mgf162 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 675.19 0 GNPS2-PRIVATE-f550ae7879bc482f9db21e1dc46c9bca
151 specs_ms.mgf *..* :4586 114 -1 0 163.075 1 1.0 0 0 50628.1 50628.1 Cassiastearoptene temp/specs_ms.mgf151 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 163.075 0 GNPS2-PRIVATE-c24681e7e59d413d8ff4b3622e7c8709
150 specs_ms.mgf *..* :5727 113 -1 0 153.127 0 1.0 0 0 100527.0 100527.0 Camphor temp/specs_ms.mgf150 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 153.127 0 GNPS2-PRIVATE-2c9df879df004599b12b702cc7a3d859
149 specs_ms.mgf *..* :6351 112 -1 0 184.986 1 1.0 0 0 90080.8 90080.8 Di-2-propenyl disulfide, 9CI temp/specs_ms.mgf149 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 184.986 0 GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2
719 specs_ms.mgf *..* :2577 682 -1 0 447.129 1 1.0 0 0 2163000.0 2163000.0 Calycosin 7-galactoside temp/specs_ms.mgf719 -1 240807_pos_phytomls_working.mgf 0.0 20 0 0.0 447.129 0 GNPS2-PRIVATE-ee8718d864fb459b9ffd40433af0679f
718 specs_ms.mgf *..* :2604 681 -1 0 446.121 0 1.0 0 0 2345530.0 2345530.0 Calycosin 7-galactoside temp/specs_ms.mgf718 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 446.121 0 GNPS2-PRIVATE-55a2c3524cab45c4b6e101ed322c2806
147 specs_ms.mgf *..* :2486 110 -1 0 505.111 1 1.0 0 0 5601.31 5601.31 Agnuside temp/specs_ms.mgf147 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 505.111 0 GNPS2-PRIVATE-90b4b9c040b64256b34ac99d13e6e9e7
146 specs_ms.mgf *..* :2453 109 -1 0 431.134 0 1.0 0 0 69669.2 69669.2 Agnuside temp/specs_ms.mgf146 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 431.134 0 GNPS2-PRIVATE-b6d7fb6a537843cbb0b8e0ab53071c5e
717 specs_ms.mgf *..* :3148 680 -1 0 475.1 1 1.0 0 0 19183.7 19183.7 Phloridzin temp/specs_ms.mgf717 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 475.1 0 GNPS2-PRIVATE-200540d1f5084350ac181cb7df4d9c6c
211 specs_ms.mgf *..* :1731 174 -1 0 295.129 1 1.0 0 0 4670680.0 4670680.0 gamma-Glutamylphenylalanine temp/specs_ms.mgf211 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 295.129 0 GNPS2-PRIVATE-4454cc5f17244ffa9e202fe8a19d7006
144 specs_ms.mgf *..* :2438 107 -1 0 955.284 1 1.0 0 0 105893.0 105893.0 Agnuside temp/specs_ms.mgf144 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 955.284 0 GNPS2-PRIVATE-813c576ab358418a91af49c70a791d90
143 specs_ms.mgf *..* :2461 106 -1 0 449.144 1 1.0 0 0 997013.0 997013.0 Agnuside temp/specs_ms.mgf143 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 449.144 0 GNPS2-PRIVATE-cff31941d54b4dc59b046d59f21065e4
142 specs_ms.mgf *..* :5614 105 -1 0 466.148 1 1.0 0 0 22204.6 22204.6 Agnuside temp/specs_ms.mgf142 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 466.148 0 GNPS2-PRIVATE-c74655246d924f168cc572d97bb594f7
141 specs_ms.mgf *..* :3438 104 -1 0 469.074 1 1.0 0 0 123867.0 123867.0 Baicalin temp/specs_ms.mgf141 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 469.074 0 GNPS2-PRIVATE-8a0af0a02d5e4397a33f9640050a107d
212 specs_ms.mgf *..* :1713 175 -1 0 317.111 0 1.0 0 0 35655.3 35655.3 gamma-Glutamylphenylalanine temp/specs_ms.mgf212 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 317.111 0 GNPS2-PRIVATE-024dcc292cdf49b59d9bcdaf8f9b3635
140 specs_ms.mgf *..* :3449 103 -1 0 915.159 1 1.0 0 0 122159.0 122159.0 Baicalin temp/specs_ms.mgf140 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 915.159 0 GNPS2-PRIVATE-f33e644c208643fe83faaae5340b3b69
139 specs_ms.mgf *..* :3429 102 -1 0 447.092 1 1.0 0 0 1438330.0 1438330.0 Baicalin temp/specs_ms.mgf139 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 447.092 0 GNPS2-PRIVATE-ede81497dfbe45d39a2eb4d4836f1125
185 specs_ms.mgf *..* :5952 148 -1 0 308.222 1 1.0 0 0 12167100.0 12167100.0 Dihydrocapsaicin temp/specs_ms.mgf185 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 308.222 0 GNPS2-PRIVATE-4d13a5b1650b4513b6d7a9953aedc1e4
203 specs_ms.mgf *..* :649 166 -1 0 187.993 0 1.0 0 0 38036.4 38036.4 Benzyl isothiocyanate temp/specs_ms.mgf203 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 187.993 0 GNPS2-PRIVATE-d4e99fdbe3da4694939185d95c764f76
201 specs_ms.mgf *..* :2281 164 -1 0 833.229 1 1.0 0 0 15323.3 15323.3 Daidzin temp/specs_ms.mgf201 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 833.229 0 GNPS2-PRIVATE-d9a1915827a14ee892eaf79760a30f1f
213 specs_ms.mgf *..* :1753 176 -1 0 589.25 1 1.0 0 0 44704.6 44704.6 gamma-Glutamylphenylalanine temp/specs_ms.mgf213 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 589.25 0 GNPS2-PRIVATE-872b44518b894f909f4f9c17d56a10ae
191 specs_ms.mgf *..* :1768 154 -1 0 377.084 1 1.0 0 0 25245.8 25245.8 Cryptochlorogenic acid temp/specs_ms.mgf191 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 377.084 0 GNPS2-PRIVATE-b77589e071394a1c8516c80344e6405d
722 specs_ms.mgf *..* :2582 685 -1 0 469.111 1 1.0 0 0 250555.0 250555.0 Calycosin 7-galactoside temp/specs_ms.mgf722 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 469.111 0 GNPS2-PRIVATE-f398b76e3bbc43bba0482a29de4d47e5
178 specs_ms.mgf *..* :6384 141 -1 0 341.269 1 1.0 0 0 27357.2 27357.2 delta-Decalactone temp/specs_ms.mgf178 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 341.269 0 GNPS2-PRIVATE-e7998d59d70849fc89e40a4346c08bb0
179 specs_ms.mgf *..* :6267 142 -1 0 219.174 1 1.0 0 0 61222.8 61222.8 Curcumol temp/specs_ms.mgf179 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 219.174 0 GNPS2-PRIVATE-b7259969b3594a98a9e24a88df34696c
195 specs_ms.mgf *..* :4381 158 -1 0 391.115 1 1.0 0 0 4534.3 4534.3 Curcumin temp/specs_ms.mgf195 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 391.115 0 GNPS2-PRIVATE-5e67be9f0ce34a6096519466e9f19035
194 specs_ms.mgf *..* :5608 157 -1 0 759.241 1 1.0 0 0 193924.0 193924.0 Curcumin temp/specs_ms.mgf194 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 759.241 0 GNPS2-PRIVATE-67af94580b8f47dd8362a7340aa56c8b
193 specs_ms.mgf *..* :5581 156 -1 0 369.133 1 1.0 0 0 4265800.0 4265800.0 Curcumin temp/specs_ms.mgf193 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 369.133 0 GNPS2-PRIVATE-babe834d488444cdb0b974ce40d9cf7b
190 specs_ms.mgf *..* :1722 153 -1 0 355.102 1 1.0 0 0 101659.0 101659.0 Cryptochlorogenic acid temp/specs_ms.mgf190 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 355.102 0 GNPS2-PRIVATE-fe311167887f49509dfa5bb1db04246f
163 specs_ms.mgf *..* :1658 126 -1 0 354.095 0 1.0 0 0 182166.0 182166.0 Chlorogenic acid temp/specs_ms.mgf163 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 354.095 0 GNPS2-PRIVATE-0556796b8674432eb6fecdfac616aa65
189 specs_ms.mgf *..* :1759 152 -1 0 354.095 0 1.0 0 0 80576.1 80576.1 Cryptochlorogenic acid temp/specs_ms.mgf189 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 354.095 0 GNPS2-PRIVATE-31df540290f845e1815559d305e70183
188 specs_ms.mgf *..* :5961 151 -1 0 615.437 1 1.0 0 0 8433750.0 8433750.0 Dihydrocapsaicin temp/specs_ms.mgf188 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 615.437 0 GNPS2-PRIVATE-d67a34aecea8448d8232509aa912bae9
182 specs_ms.mgf *..* :3396 145 -1 0 531.105 1 1.0 0 0 199482.0 199482.0 Daidzein temp/specs_ms.mgf182 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 531.105 0 GNPS2-PRIVATE-459f22d29820486d8fb838f67ae501bd
187 specs_ms.mgf *..* :5967 150 -1 0 330.204 1 1.0 0 0 18275.5 18275.5 Dihydrocapsaicin temp/specs_ms.mgf187 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 330.204 0 GNPS2-PRIVATE-ae97d51c9a094a7dafb148b0e0afc5dc
183 specs_ms.mgf *..* :3386 146 -1 0 277.047 0 1.0 0 0 36378.6 36378.6 Daidzein temp/specs_ms.mgf183 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 277.047 0 GNPS2-PRIVATE-3467de561f6b4e6587960bb355963fa3
184 specs_ms.mgf *..* :3393 147 -1 0 293.021 1 1.0 0 0 17743.8 17743.8 Daidzein temp/specs_ms.mgf184 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 293.021 0 GNPS2-PRIVATE-bffc60e667bf4842ad2a128f0e619b7e
176 specs_ms.mgf *..* :6369 139 -1 0 171.138 1 1.0 0 0 97294.8 97294.8 delta-Decalactone temp/specs_ms.mgf176 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 171.138 0 GNPS2-PRIVATE-747de01a79524c0f843ee590c6dea220
196 specs_ms.mgf *..* :5609 159 -1 0 407.089 1 1.0 0 0 21256.2 21256.2 Curcumin temp/specs_ms.mgf196 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 407.089 0 GNPS2-PRIVATE-ffa72d44372943b9bfbefe19b0ff481c
723 specs_ms.mgf *..* :2599 686 -1 0 893.25 1 1.0 0 0 59497.7 59497.7 Calycosin 7-galactoside temp/specs_ms.mgf723 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 893.25 0 GNPS2-PRIVATE-5c25d4ae67944f45b014f31b4e9deb97
197 specs_ms.mgf *..* :2256 160 -1 0 417.118 1 1.0 0 0 7167810.0 7167810.0 Daidzin temp/specs_ms.mgf197 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 417.118 0 GNPS2-PRIVATE-5b32380160ee4ad9a3df59d0c6e0aa52
174 specs_ms.mgf *..* :1878 137 -1 0 657.07 1 1.0 0 0 105414.0 105414.0 Corilagin temp/specs_ms.mgf174 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 657.07 0 GNPS2-PRIVATE-99f1bea92d6f40d9b4cf3ddb7aeb94b5
173 specs_ms.mgf *..* :4711 136 -1 0 411.12 1 1.0 0 0 6871.9 6871.9 Arctigenin temp/specs_ms.mgf173 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 411.12 0 GNPS2-PRIVATE-3d63bd8b41dd4e7c8a0a237445784a8b
724 specs_ms.mgf *..* :2589 687 -1 0 485.084 1 1.0 0 0 12707.8 12707.8 Calycosin 7-galactoside temp/specs_ms.mgf724 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 485.084 0 GNPS2-PRIVATE-21d79fb8273c4941b6ce2fc5d4eb28b6
171 specs_ms.mgf *..* :4708 134 -1 0 395.147 1 1.0 0 0 43558.7 43558.7 Arctigenin temp/specs_ms.mgf171 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 395.147 0 GNPS2-PRIVATE-f95889c246d84ca28889c7b072d72052
170 specs_ms.mgf *..* :4716 133 -1 0 767.304 1 1.0 0 0 159275.0 159275.0 Arctigenin temp/specs_ms.mgf170 -1 240807_pos_phytomls_working.mgf 0.0 20 0 0.0 767.304 0 GNPS2-PRIVATE-f6bd7d89472d47c99b885042c272f108
198 specs_ms.mgf *..* :2274 161 -1 0 855.211 1 1.0 0 0 302477.0 302477.0 Daidzin temp/specs_ms.mgf198 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 855.211 0 GNPS2-PRIVATE-10fc976c7ba649c39a427c07ba96e19c
169 specs_ms.mgf *..* :4709 132 -1 0 355.153 1 1.0 0 0 2998400.0 2998400.0 Arctigenin temp/specs_ms.mgf169 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 355.153 0 GNPS2-PRIVATE-1fa102b1ed7e43c2b27d78df8c069053
167 specs_ms.mgf *..* :4717 130 -1 0 372.157 0 1.0 0 0 3646600.0 3646600.0 Arctigenin temp/specs_ms.mgf167 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 372.157 0 GNPS2-PRIVATE-0a0b65d457e14b2aabfb28d22c17c3c7
199 specs_ms.mgf *..* :2246 162 -1 0 439.1 1 1.0 0 0 141695.0 141695.0 Daidzin temp/specs_ms.mgf199 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 439.1 0 GNPS2-PRIVATE-b269c29f59234b68a6a41e4a15fa438c
166 specs_ms.mgf *..* :1666 129 -1 0 377.084 1 1.0 0 0 42740.9 42740.9 Chlorogenic acid temp/specs_ms.mgf166 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 377.084 0 GNPS2-PRIVATE-0d4e880b7b6a4384bb053c40120634ff
165 specs_ms.mgf *..* :1668 128 -1 0 731.179 1 1.0 0 0 47098.8 47098.8 Chlorogenic acid temp/specs_ms.mgf165 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 731.179 0 GNPS2-PRIVATE-cbb322c9551a482d90b33eb9d84e0bbb
164 specs_ms.mgf *..* :1681 127 -1 0 355.102 1 1.0 0 0 662673.0 662673.0 Chlorogenic acid temp/specs_ms.mgf164 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 355.102 0 GNPS2-PRIVATE-0090e40d620e4c6893604fe5c768993f
200 specs_ms.mgf *..* :4089 163 -1 0 381.097 0 1.0 0 0 23048.7 23048.7 Daidzin temp/specs_ms.mgf200 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 381.097 0 GNPS2-PRIVATE-baec9f8ef929411e82b8599366d6013f
137 specs_ms.mgf *..* :6866 100 -1 0 411.18 1 1.0 0 0 10485000.0 10485000.0 alpha-Mangostin temp/specs_ms.mgf137 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 411.18 0 GNPS2-PRIVATE-c46a10fc68ce4570864dc5179a6017c3
138 specs_ms.mgf *..* :3446 101 -1 0 446.085 1 1.0 0 0 1323180.0 1323180.0 Baicalin temp/specs_ms.mgf138 -1 240807_pos_phytomls_working.mgf 0.0 20 0 0.0 446.085 0 GNPS2-PRIVATE-022f6cad2e11404690401de4c4790e22
136 specs_ms.mgf *..* :6839 99 -1 0 410.173 0 1.0 0 0 9142090.0 9142090.0 alpha-Mangostin temp/specs_ms.mgf136 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 410.173 0 GNPS2-PRIVATE-051b856271c04a7fb92bd323f1c45d5b
223 specs_ms.mgf *..* :4811 186 -1 0 499.305 1 1.0 0 0 697754.0 697754.0 Ganoderic acid A temp/specs_ms.mgf223 -1 240807_pos_phytomls_working.mgf 0.0 27 0 0.0 499.305 0 GNPS2-PRIVATE-09435cf4ecc847caa71cae7f9de2506f
733 specs_ms.mgf *..* :4818 696 -1 0 413.329 0 1.0 0 0 4754630.0 4754630.0 Solasodine temp/specs_ms.mgf733 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 413.329 0 GNPS2-PRIVATE-46eb8266a12949c6b6bd6cbb1f187743
111 specs_ms.mgf *..* :5883 74 -1 0 435.245 0 1.0 0 0 86625.4 86625.4 7-Isopropyl-1,4-dimethylazulene temp/specs_ms.mgf111 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 435.245 0 GNPS2-PRIVATE-72592f13961d4e8a975d05d6b72ee2c7
135 specs_ms.mgf *..* :2081 98 -1 0 328.154 1 1.0 0 0 15954500.0 15954500.0 Boldine temp/specs_ms.mgf135 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 328.154 0 GNPS2-PRIVATE-edd2fb4a590649d0b51382c166357f6c
226 specs_ms.mgf *..* :4843 189 -1 0 555.272 1 1.0 0 0 25450.7 25450.7 Ganoderic acid A temp/specs_ms.mgf226 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 555.272 0 GNPS2-PRIVATE-49b533aff68f418492102895df6800e5
714 specs_ms.mgf *..* :5689 677 -1 0 436.137 0 1.0 0 0 15936.8 15936.8 Phloridzin temp/specs_ms.mgf714 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 436.137 0 GNPS2-PRIVATE-a4b4b889aac54d8aa981f7bd01314eaf
108 specs_ms.mgf *..* :2146 71 -1 0 164.02 1 1.0 0 0 3489650.0 3489650.0 3-Methylsulfinylpropyl isothiocyanate temp/specs_ms.mgf108 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 164.02 0 GNPS2-PRIVATE-0230768962d64859850d1229c0f74026
713 specs_ms.mgf *..* :5662 676 -1 0 783.205 1 1.0 0 0 82188.9 82188.9 Tangeretin temp/specs_ms.mgf713 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 783.205 0 GNPS2-PRIVATE-3f32cd28de144daabc79e49195047544
107 specs_ms.mgf *..* :6441 70 -1 0 313.145 1 1.0 0 0 86568.5 86568.5 3-Indoleacetonitrile temp/specs_ms.mgf107 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 313.145 0 GNPS2-PRIVATE-bb8bcac752ba404fa0bd170dd233c0c0
736 specs_ms.mgf *..* :3702 699 -1 0 446.121 1 1.0 0 0 891386.0 891386.0 Trifolirhizin temp/specs_ms.mgf736 -1 240807_pos_phytomls_working.mgf 0.0 20 0 0.0 446.121 0 GNPS2-PRIVATE-2d21968d586144fd82b57d22dc8144b0
105 specs_ms.mgf *..* :2667 68 -1 0 265.05 1 1.0 0 0 36399.8 36399.8 3,3',4',7-Tetrahydroxyflavone temp/specs_ms.mgf105 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 265.05 0 GNPS2-PRIVATE-5f44b4b1862f4330b26be3f936c3870c
712 specs_ms.mgf *..* :5653 675 -1 0 411.084 1 1.0 0 0 16957.6 16957.6 Tangeretin temp/specs_ms.mgf712 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 411.084 0 GNPS2-PRIVATE-1ede2b7285644bd8a418f296f67189d3
711 specs_ms.mgf *..* :5994 674 -1 0 337.107 1 1.0 0 0 20094.1 20094.1 Tangeretin temp/specs_ms.mgf711 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 337.107 0 GNPS2-PRIVATE-b78556f072a34ee69d881c863e8f5fab
104 specs_ms.mgf *..* :3214 67 -1 0 245.081 1 1.0 0 0 25479.4 25479.4 3,3',4'5-Tetrahydroxystilbene temp/specs_ms.mgf104 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 245.081 0 GNPS2-PRIVATE-6987b0226a3546e2b2040bca54777171
103 specs_ms.mgf *..* :5809 66 -1 0 387.195 1 1.0 0 0 359109.0 359109.0 3-(Dimethylaminomethyl)indole temp/specs_ms.mgf103 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 387.195 0 GNPS2-PRIVATE-2e3f6b76892a40b590736445f8d9e7f4
102 specs_ms.mgf *..* :1616 65 -1 0 175.123 1 1.0 0 0 149570.0 149570.0 3-(Dimethylaminomethyl)indole temp/specs_ms.mgf102 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 175.123 0 GNPS2-PRIVATE-1f6b6829ecb248aa83e5ced7142b64da
232 specs_ms.mgf *..* :3768 195 -1 0 214.111 0 1.0 0 0 18372.0 18372.0 Harmaline temp/specs_ms.mgf232 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 214.111 0 GNPS2-PRIVATE-02872b5561b84123b894891a074c5142
100 specs_ms.mgf *..* :6002 63 -1 0 197.154 1 1.0 0 0 45120.0 45120.0 2-Hexenal temp/specs_ms.mgf100 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 197.154 0 GNPS2-PRIVATE-45dd994da4204b8aa1de1a6fffbcc3e4
737 specs_ms.mgf *..* :3716 700 -1 0 447.129 1 1.0 0 0 120980.0 120980.0 Trifolirhizin temp/specs_ms.mgf737 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 447.129 0 GNPS2-PRIVATE-a9dbaec5e62d406bb7f5ccab576376c6
98 specs_ms.mgf *..* :7148 61 -1 0 519.201 1 1.0 0 0 95266.9 95266.9 (-)-Gossypol temp/specs_ms.mgf98 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 519.201 0 GNPS2-PRIVATE-6ca8a88c52e74e11864287765295ac59
97 specs_ms.mgf *..* :1951 60 -1 0 459.092 1 1.0 0 0 259083.0 259083.0 (-)-Epigallocatechin-3-gallate temp/specs_ms.mgf97 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 459.092 0 GNPS2-PRIVATE-45beeb94ed424642ac05b9723aa7cb5c
96 specs_ms.mgf *..* :4177 59 -1 0 397.105 1 1.0 0 0 18405.7 18405.7 (-)-Matairesinol temp/specs_ms.mgf96 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 397.105 0 GNPS2-PRIVATE-ba4a2524d4224246a8b8eaf82476ab9f
95 specs_ms.mgf *..* :4173 58 -1 0 381.131 1 1.0 0 0 18602.7 18602.7 (-)-Matairesinol temp/specs_ms.mgf95 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 381.131 0 GNPS2-PRIVATE-23d3b4e7ea514b258973d7b9ad18b8c7
94 specs_ms.mgf *..* :4166 57 -1 0 341.138 1 1.0 0 0 347688.0 347688.0 (-)-Matairesinol temp/specs_ms.mgf94 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 341.138 0 GNPS2-PRIVATE-f14edc4016344a40b6f5376523ac9a4c
93 specs_ms.mgf *..* :4154 56 -1 0 359.149 1 1.0 0 0 274909.0 274909.0 (-)-Matairesinol temp/specs_ms.mgf93 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 359.149 0 GNPS2-PRIVATE-09f60d42fc5441e5a24797e845c6bc30
92 specs_ms.mgf *..* :4167 55 -1 0 358.142 0 1.0 0 0 218316.0 218316.0 (-)-Matairesinol temp/specs_ms.mgf92 -1 240807_pos_phytomls_working.mgf 0.0 20 0 0.0 358.142 0 GNPS2-PRIVATE-bb72aabfe4c348e6aa7a8e7145207d3c
91 specs_ms.mgf *..* :5867 54 -1 0 325.143 1 1.0 0 0 7499860.0 7499860.0 (R)-Glabridin temp/specs_ms.mgf91 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 325.143 0 GNPS2-PRIVATE-5294053bffc04d669bcb58fe7cdf14e1
90 specs_ms.mgf *..* :5871 53 -1 0 324.136 0 1.0 0 0 493743.0 493743.0 (R)-Glabridin temp/specs_ms.mgf90 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 324.136 0 GNPS2-PRIVATE-aa1ef6aaaafa4f5abfca62fbf1b9cf45
89 specs_ms.mgf *..* :3691 52 -1 0 567.235 1 1.0 0 0 42512.3 42512.3 (S)-Abscisic acid temp/specs_ms.mgf89 -1 240807_pos_phytomls_working.mgf 0.0 23 0 0.0 567.235 0 GNPS2-PRIVATE-743ede030ddf4a0fbdccab3bbecfd504
235 specs_ms.mgf *..* :5802 198 -1 0 563.168 1 1.0 0 0 97314.0 97314.0 Imperatorin temp/specs_ms.mgf235 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 563.168 0 GNPS2-PRIVATE-061c042ef84a40cc8f2a3be601d9d0d2
224 specs_ms.mgf *..* :4824 187 -1 0 539.298 0 1.0 0 0 41234.9 41234.9 Ganoderic acid A temp/specs_ms.mgf224 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 539.298 0 GNPS2-PRIVATE-14861989cee44644a7059606036ec0e9
734 specs_ms.mgf *..* :4846 697 -1 0 414.337 1 1.0 0 0 8979390.0 8979390.0 Solasodine temp/specs_ms.mgf734 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 414.337 0 GNPS2-PRIVATE-e0ec85b2f9fc43ea8c451fb545ae6097
222 specs_ms.mgf *..* :4816 185 -1 0 517.316 1 1.0 0 0 91332.0 91332.0 Ganoderic acid A temp/specs_ms.mgf222 -1 240807_pos_phytomls_working.mgf 0.0 31 0 0.0 517.316 0 GNPS2-PRIVATE-0aa1d2e974ab4d539fe9748ca0dc2b84
122 specs_ms.mgf *..* :2998 85 -1 0 499.123 1 1.0 0 0 1143860.0 1143860.0 4,5-Di-O-caffeoylquinic acid temp/specs_ms.mgf122 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 499.123 0 GNPS2-PRIVATE-13dd1b5f7ee84c1bb0f624fa9f51a448
214 specs_ms.mgf *..* :1772 177 -1 0 333.085 0 1.0 0 0 35310.7 35310.7 gamma-Glutamylphenylalanine temp/specs_ms.mgf214 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 333.085 0 GNPS2-PRIVATE-a0439897f3ab4207870dbd616c87c3cc
716 specs_ms.mgf *..* :3133 679 -1 0 459.126 1 1.0 0 0 63032.9 63032.9 Phloridzin temp/specs_ms.mgf716 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 459.126 0 GNPS2-PRIVATE-a7a9070863274293a91ece08f0dc13ff
216 specs_ms.mgf *..* :4161 179 -1 0 301.071 1 1.0 0 0 165598.0 165598.0 Diosmetin temp/specs_ms.mgf216 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 301.071 0 GNPS2-PRIVATE-b65021c42ff44646aa9100987fbde5e9
134 specs_ms.mgf *..* :2068 97 -1 0 327.147 0 1.0 0 0 2594310.0 2594310.0 Boldine temp/specs_ms.mgf134 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 327.147 0 GNPS2-PRIVATE-48e39e0cc4ed47d7af8d2baece5f77a9
133 specs_ms.mgf *..* :2686 96 -1 0 272.164 2 1.0 0 0 153937.0 153937.0 Atropine temp/specs_ms.mgf133 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 272.164 0 GNPS2-PRIVATE-c9e54a803073410ca79f632804172e91
132 specs_ms.mgf *..* :2321 95 -1 0 290.175 1 1.0 0 0 5898540.0 5898540.0 Atropine temp/specs_ms.mgf132 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 290.175 0 GNPS2-PRIVATE-2cff8bd9f55048d7ba76a7bffb705f44
131 specs_ms.mgf *..* :4016 94 -1 0 271.06 1 1.0 0 0 367662.0 367662.0 Apigenin temp/specs_ms.mgf131 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 271.06 0 GNPS2-PRIVATE-17cd8fc2ad314333a1aba07f75a3220f
130 specs_ms.mgf *..* :5203 93 -1 0 433.092 0 1.0 0 0 43916.4 43916.4 Bergapten temp/specs_ms.mgf130 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 433.092 0 GNPS2-PRIVATE-4c4b32f5f77e44dd924430c1f9aaf07e
728 specs_ms.mgf *..* :4637 691 -1 0 559.136 1 1.0 0 0 167948.0 167948.0 Formononetin temp/specs_ms.mgf728 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 559.136 0 GNPS2-PRIVATE-aae3957690904bc4acd7b8de8a7bbb6c
729 specs_ms.mgf *..* :4681 692 -1 0 291.063 1 1.0 0 0 11618.0 11618.0 Formononetin temp/specs_ms.mgf729 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 291.063 0 GNPS2-PRIVATE-6f5fd114e75b4698bcc46b38ab094918
127 specs_ms.mgf *..* :1457 90 -1 0 227.177 1 1.0 0 0 50175.6 50175.6 beta-Elemene temp/specs_ms.mgf127 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 227.177 0 GNPS2-PRIVATE-0b1d2b8dab4c4004b2fddacbb41cf829
126 specs_ms.mgf *..* :4729 89 -1 0 163.038 1 1.0 0 0 38398.8 38398.8 Aspirin temp/specs_ms.mgf126 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 163.038 0 GNPS2-PRIVATE-970c42cbe5834dacb7ff590f235a85ea
730 specs_ms.mgf *..* :4659 693 -1 0 307.037 1 1.0 0 0 19333.0 19333.0 Formononetin temp/specs_ms.mgf730 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 307.037 0 GNPS2-PRIVATE-91e186aee76c4923bd7f8f7ef1009abd
715 specs_ms.mgf *..* :3138 678 -1 0 437.144 1 1.0 0 0 194677.0 194677.0 Phloridzin temp/specs_ms.mgf715 -1 240807_pos_phytomls_working.mgf 0.0 23 0 0.0 437.144 0 GNPS2-PRIVATE-c1d01d2900464fe09b41f81eac0e214a
123 specs_ms.mgf *..* :2997 86 -1 0 539.116 1 1.0 0 0 84310.6 84310.6 4,5-Di-O-caffeoylquinic acid temp/specs_ms.mgf123 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 539.116 0 GNPS2-PRIVATE-66fa5c1fcb83486a943e4110f57abd27
121 specs_ms.mgf *..* :2991 84 -1 0 517.134 1 1.0 0 0 420675.0 420675.0 4,5-Di-O-caffeoylquinic acid temp/specs_ms.mgf121 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 517.134 0 GNPS2-PRIVATE-4a3589c5752b4f1499eeaf9499e1885b
218 specs_ms.mgf *..* :4132 181 -1 0 323.053 0 1.0 0 0 15013.1 15013.1 Diosmetin temp/specs_ms.mgf218 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 323.053 0 GNPS2-PRIVATE-d6a9bb66a4324a6987c0e87a307b73e7
221 specs_ms.mgf *..* :8517 184 -1 0 379.3 1 1.0 0 0 90418.0 90418.0 Diosgenin temp/specs_ms.mgf221 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 379.3 0 GNPS2-PRIVATE-a4646909104f4fb984221d7be10f177d
220 specs_ms.mgf *..* :8566 183 -1 0 397.31 1 1.0 0 0 1435110.0 1435110.0 Diosgenin temp/specs_ms.mgf220 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 397.31 0 GNPS2-PRIVATE-490eb24cde55434b9fed8d62d1576a9e
731 specs_ms.mgf *..* :1606 694 -1 0 291.086 1 1.0 0 0 1190830.0 1190830.0 (+)-Catechin temp/specs_ms.mgf731 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 291.086 0 GNPS2-PRIVATE-75c388d3374e4c50a8d0985e832e0406
219 specs_ms.mgf *..* :8536 182 -1 0 415.321 1 1.0 0 0 1934180.0 1934180.0 Diosgenin temp/specs_ms.mgf219 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 415.321 0 GNPS2-PRIVATE-5de94f6eeced48608ae58ce92421546f
117 specs_ms.mgf *..* :5341 80 -1 0 487.341 1 1.0 0 0 309002.0 309002.0 6beta-Hydroxyasiatic acid temp/specs_ms.mgf117 -1 240807_pos_phytomls_working.mgf 0.0 24 0 0.0 487.341 0 GNPS2-PRIVATE-c63d50885fd44b79bbea0bfbb33691f1
118 specs_ms.mgf *..* :5339 81 -1 0 527.334 1 1.0 0 0 38794.6 38794.6 6beta-Hydroxyasiatic acid temp/specs_ms.mgf118 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 527.334 0 GNPS2-PRIVATE-4985d4172fdf450a9a8d584c01893a29
119 specs_ms.mgf *..* :5343 82 -1 0 469.331 1 1.0 0 0 156681.0 156681.0 6beta-Hydroxyasiatic acid temp/specs_ms.mgf119 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 469.331 0 GNPS2-PRIVATE-3d1f25545aac4c198084135f09dd5937
186 specs_ms.mgf *..* :5977 149 -1 0 637.419 1 1.0 0 0 122078.0 122078.0 Dihydrocapsaicin temp/specs_ms.mgf186 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 637.419 0 GNPS2-PRIVATE-7bbbec1cc17242f6a1866392b4a8a942
120 specs_ms.mgf *..* :3008 83 -1 0 516.127 0 1.0 0 0 228080.0 228080.0 4,5-Di-O-caffeoylquinic acid temp/specs_ms.mgf120 -1 240807_pos_phytomls_working.mgf 0.0 24 0 0.0 516.127 0 GNPS2-PRIVATE-0e7a6cc2db4642b4bd949eb3eb82d4eb
168 specs_ms.mgf *..* :4701 131 -1 0 373.165 1 0.999351 0 0 2641670.0 2638240.0 Arctigenin temp/specs_ms.mgf168 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 373.165 0 GNPS2-PRIVATE-d2c9e9ec1c6443a3a1239b277af54b55
268 specs_ms.mgf *..* :4191 231 -1 0 303.086 1 0.999211 0 0 733867.0 732710.0 Hesperetin temp/specs_ms.mgf268 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 303.086 0 GNPS2-PRIVATE-85d66f2fcb954b7e997f32cfc555113c
444 specs_ms.mgf *..* :576 407 -1 0 156.102 0 0.999157 0 0 13791800.0 13768600.0 Arecoline temp/specs_ms.mgf444 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 156.102 0 GNPS2-PRIVATE-2ee80508d4aa4ec18714d2299eb84f10
311 specs_ms.mgf *..* :5589 274 -1 0 285.137 0 0.999089 0 0 7146230.0 7133220.0 Piperine temp/specs_ms.mgf311 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 285.137 0 GNPS2-PRIVATE-98bd2e9bb1cb478ab2240ff8ca02a833
697 specs_ms.mgf *..* :2606 660 -1 0 225.076 1 0.998687 0 0 153554.0 153151.0 Sinapic acid temp/specs_ms.mgf697 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 225.076 0 GNPS2-PRIVATE-8b49a247ab464b89be591d09933efbd0
682 specs_ms.mgf *..* :2197 645 -1 0 194.081 1 0.998474 0 0 601864.0 600029.0 Phenylacetylglycine temp/specs_ms.mgf682 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 194.081 0 GNPS2-PRIVATE-8f96165ce3444f11bb5e6824fbea937c
536 specs_ms.mgf *..* :611 499 -1 0 198.003 1 0.998005 0 0 6459500.0 6433760.0 Selenomethionine temp/specs_ms.mgf536 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 198.003 0 GNPS2-PRIVATE-e3c7282acec74e78b520b704b59e8abf
642 specs_ms.mgf *..* :1771 605 -1 0 191.118 1 0.997797 0 0 2202380.0 2192690.0 5-Methoxytryptamine temp/specs_ms.mgf642 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 191.118 0 GNPS2-PRIVATE-113633a47af440e099e75149acdc03be
617 specs_ms.mgf *..* :431 580 -1 0 122.027 0 0.997794 0 0 4851730.0 4830350.0 D-Cysteine temp/specs_ms.mgf617 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 122.027 0 GNPS2-PRIVATE-afb83695edce4c8c86ce320f8c98a312
234 specs_ms.mgf *..* :5778 197 -1 0 271.096 1 0.99773 0 0 9167480.0 9125910.0 Imperatorin temp/specs_ms.mgf234 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 271.096 0 GNPS2-PRIVATE-1e4c58572ced46089449cb0090215550
679 specs_ms.mgf *..* :3927 642 -1 0 981.503 1 0.997642 0 0 1185170.0 1179580.0 Asiaticoside temp/specs_ms.mgf679 -1 240807_pos_phytomls_working.mgf 0.0 24 0 0.0 981.503 0 GNPS2-PRIVATE-a318e5e211f6418aa0ac23ff949d60eb
240 specs_ms.mgf *..* :5432 203 -1 0 277.179 1 0.997598 0 0 340305.0 338672.0 Gingerol temp/specs_ms.mgf240 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 277.179 0 GNPS2-PRIVATE-1523f53bb0314c15b7fda61581ee9545
473 specs_ms.mgf *..* :452 436 -1 0 230.096 1 0.997524 0 0 749718.0 746011.0 Ergothioneine temp/specs_ms.mgf473 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 230.096 0 GNPS2-PRIVATE-4b1a13d29f6b40118930c7da60b06876
417 specs_ms.mgf *..* :836 380 -1 0 138.091 1 0.997521 0 0 1411940.0 1404940.0 2-Hydroxyphenethylamine temp/specs_ms.mgf417 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 138.091 0 GNPS2-PRIVATE-0a6addbc2a8b4e638e4621bd311b8539
498 specs_ms.mgf *..* :1941 461 -1 0 457.112 1 0.997465 0 0 242351.0 241124.0 Flavin mononucleotide temp/specs_ms.mgf498 -1 240807_pos_phytomls_working.mgf 0.0 26 0 0.0 457.112 0 GNPS2-PRIVATE-18d8cdc5778e46edacf163304e2d6889
319 specs_ms.mgf *..* :1941 282 -1 0 417.118 1 0.997215 0 0 9145760.0 9094890.0 Puerarin temp/specs_ms.mgf319 -1 240807_pos_phytomls_working.mgf 0.0 22 0 0.0 417.118 0 GNPS2-PRIVATE-ea51a1ad135b4ce285c4e9d4b51c95f5
258 specs_ms.mgf *..* :4382 221 -1 0 257.081 1 0.997185 0 0 894483.0 889455.0 Isoliquiritigenin temp/specs_ms.mgf258 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 257.081 0 GNPS2-PRIVATE-143ba05c5d9d4903a641944cd37a01bc
581 specs_ms.mgf *..* :2192 544 -1 0 160.133 0 0.997107 0 0 3070230.0 3052490.0 DL-2-Aminooctanoic acid temp/specs_ms.mgf581 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 160.133 0 GNPS2-PRIVATE-d4c89effb90d40efa8389bc418ed45c5
113 specs_ms.mgf *..* :4156 76 -1 0 204.102 1 0.99692 0 0 4825700.0 4796020.0 3-Indolebutyric acid temp/specs_ms.mgf113 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 204.102 0 GNPS2-PRIVATE-defa58afaa4642bcb6c42f9006947d8c
637 specs_ms.mgf *..* :2661 600 -1 0 183.065 1 0.996869 0 0 1110620.0 1103670.0 2,6-Dimethoxybenzoic acid temp/specs_ms.mgf637 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 183.065 0 GNPS2-PRIVATE-51878595d94b4b6badbda22e0136a11e
567 specs_ms.mgf *..* :447 530 -1 0 159.026 0 0.996776 0 0 438550.0 435726.0 Threonic acid temp/specs_ms.mgf567 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 159.026 0 GNPS2-PRIVATE-874caf5ec3934b72a2641c7312ed03a7
408 specs_ms.mgf *..* :3073 371 -1 0 232.121 0 0.996615 0 0 3102170.0 3081200.0 Melatonin temp/specs_ms.mgf408 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 232.121 0 GNPS2-PRIVATE-3ef17e25e3dd49309a2d09ccfb9104d4
239 specs_ms.mgf *..* :5438 202 -1 0 294.183 0 0.99656 0 0 391624.0 388935.0 Gingerol temp/specs_ms.mgf239 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 294.183 0 GNPS2-PRIVATE-4725a1c1c6c447dab3003dd9e2c1220d
425 specs_ms.mgf *..* :1911 388 -1 0 214.107 1 0.996495 0 0 4405720.0 4374890.0 Suberylglycine temp/specs_ms.mgf425 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 214.107 0 GNPS2-PRIVATE-a9309aa03b3440f198a17395f69c5d9e
192 specs_ms.mgf *..* :5631 155 -1 0 368.126 0 0.99649 0 0 263407.0 261561.0 Curcumin temp/specs_ms.mgf192 -1 240807_pos_phytomls_working.mgf 0.0 20 0 0.0 368.126 0 GNPS2-PRIVATE-7a1725f8d940447697a2beb26631533d
662 specs_ms.mgf *..* :3996 625 -1 0 269.044 1 0.996369 0 0 447067.0 443826.0 Coumesterol temp/specs_ms.mgf662 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 269.044 0 GNPS2-PRIVATE-d3e1b5ed764f466fa9d7162ff8e2fbe8
466 specs_ms.mgf *..* :461 429 -1 0 173.021 0 0.996159 0 0 513757.0 509818.0 beta-Glycerophosphoric acid temp/specs_ms.mgf466 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 173.021 0 GNPS2-PRIVATE-3003a11fe86e488a9e36d91f01385989
594 specs_ms.mgf *..* :431 557 -1 0 160.037 0 0.996113 0 0 480026.0 476301.0 Trigonelline temp/specs_ms.mgf594 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 160.037 0 GNPS2-PRIVATE-08623e6a1bc0422692d6d7d99cc84d81
59 specs_ms.mgf *..* :1606 22 -1 0 289.07 0 0.996002 0 0 407745.0 404491.0 (-)-Epigallocatechin temp/specs_ms.mgf59 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 289.07 0 GNPS2-PRIVATE-8e48ee6eea754a2dbb8ee93d331d3062
19 specs_ms.mgf *..* :6351 112 -1 0 184.986 1 0.99575 0 0 90080.8 90097.2 Di-2-propenyl disulfide, 9CI temp/specs_ms.mgf19 -1 240807_pos_phytomls_working.mgf 4.70172 8 0 0.000869751 184.985 0 GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2
591 specs_ms.mgf *..* :1916 554 -1 0 445.074 1 0.995201 0 0 32917.3 32602.2 Mangiferin temp/specs_ms.mgf591 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 445.074 0 GNPS2-PRIVATE-f97d8638f244470587dcd9ac38153e3a
598 specs_ms.mgf *..* :1113 561 -1 0 115.038 0 0.995149 0 0 593424.0 587680.0 Methylsuccinic acid temp/specs_ms.mgf598 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 115.038 0 GNPS2-PRIVATE-1ff79a2060174c179bf9cfa4e26be444
688 specs_ms.mgf *..* :2001 651 -1 0 198.053 0 0.99506 0 0 36074.0 35718.5 Syringic acid temp/specs_ms.mgf688 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 198.053 0 GNPS2-PRIVATE-5206777dffb34492a52a6a9f4be996d9
415 specs_ms.mgf *..* :487 378 -1 0 103.038 1 0.994669 0 0 689262.0 681933.0 2,4-Dihydroxybutanoic acid temp/specs_ms.mgf415 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 103.038 0 GNPS2-PRIVATE-b2b929e656b5479cbc5ffb0705e4aca5
469 specs_ms.mgf *..* :378 432 -1 0 177.098 0 0.994655 0 0 6661080.0 6590060.0 Canavanine temp/specs_ms.mgf469 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 177.098 0 GNPS2-PRIVATE-535ac09078584d0e8a7bfa32a682d3ba
269 specs_ms.mgf *..* :3971 232 -1 0 371.149 1 0.994591 0 0 151655.0 150019.0 Isoxanthohumol B temp/specs_ms.mgf269 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 371.149 0 GNPS2-PRIVATE-c3e06e00de3f48faafdd6811cf79c588
553 specs_ms.mgf *..* :526 516 -1 0 175.108 1 0.994512 0 0 4262300.0 4215640.0 L-Theanine temp/specs_ms.mgf553 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 175.108 0 GNPS2-PRIVATE-620edbb33ef8425790a84f06f90a0359
242 specs_ms.mgf *..* :5443 205 -1 0 259.169 1 0.994497 0 0 185645.0 183608.0 Gingerol temp/specs_ms.mgf242 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 259.169 0 GNPS2-PRIVATE-54345af98dbb4aecbc754669e36a3c3a
503 specs_ms.mgf *..* :462 466 -1 0 136.043 1 0.994396 0 0 6180420.0 6111340.0 Methylcysteine temp/specs_ms.mgf503 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 136.043 0 GNPS2-PRIVATE-ba9fb55d576d454b8ca5cd2fd80285fa
244 specs_ms.mgf *..* :6442 207 -1 0 471.347 1 0.99438 0 0 1095070.0 1082800.0 Glycyrrhetinic acid temp/specs_ms.mgf244 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 471.347 0 GNPS2-PRIVATE-c5efed3e8d974c9cbec91f42e025cf08
274 specs_ms.mgf *..* :4936 237 -1 0 471.201 1 0.994307 0 0 130240.0 128761.0 Limonin temp/specs_ms.mgf274 -1 240807_pos_phytomls_working.mgf 0.0 25 0 0.0 471.201 0 GNPS2-PRIVATE-774f6a801f9f4a46b5d36b32100581ae
631 specs_ms.mgf *..* :536 594 -1 0 259.104 0 0.994233 0 0 2083180.0 2059220.0 AICA-riboside temp/specs_ms.mgf631 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 259.104 0 GNPS2-PRIVATE-6c7a22930136436ea36c69233052a5d7
735 specs_ms.mgf *..* :6031 698 -1 0 396.326 1 0.994215 0 0 210186.0 207761.0 Solasodine temp/specs_ms.mgf735 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 396.326 0 GNPS2-PRIVATE-915a9897cef64900baa2548029af7f7b
704 specs_ms.mgf *..* :3229 667 -1 0 303.05 1 0.994083 0 0 181691.0 179547.0 Morin temp/specs_ms.mgf704 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 303.05 0 GNPS2-PRIVATE-9fab7cb8ad9c42d2af5599850257fb0b
305 specs_ms.mgf *..* :5871 268 -1 0 282.279 1 0.994014 0 0 9883650.0 9765670.0 Sphingosine temp/specs_ms.mgf305 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 282.279 0 GNPS2-PRIVATE-1e2c7e47549249a8aa610fd7ee45b44b
317 specs_ms.mgf *..* :2246 280 -1 0 325.191 1 0.993978 0 0 23745900.0 23460800.0 Quinine temp/specs_ms.mgf317 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 325.191 0 GNPS2-PRIVATE-76aa450d364b4b538273ba355b4900d9
225 specs_ms.mgf *..* :4818 188 -1 0 481.295 1 0.99376 0 0 415545.0 410375.0 Ganoderic acid A temp/specs_ms.mgf225 -1 240807_pos_phytomls_working.mgf 0.0 27 0 0.0 481.295 0 GNPS2-PRIVATE-2f4c96e689cd4c1d85b245d57e0d044f
710 specs_ms.mgf *..* :5646 673 -1 0 395.11 1 0.993576 0 0 573476.0 566131.0 Tangeretin temp/specs_ms.mgf710 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 395.11 0 GNPS2-PRIVATE-b282c9972c104e1e84d6836ae63976d0
261 specs_ms.mgf *..* :2339 224 -1 0 273.086 1 0.993408 0 0 360245.0 355511.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid temp/specs_ms.mgf261 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 273.086 0 GNPS2-PRIVATE-0fd8a5cfd33746d7b8b9a080c0e86a46
180 specs_ms.mgf *..* :3407 143 -1 0 254.058 0 0.993134 0 0 669496.0 660335.0 Daidzein temp/specs_ms.mgf180 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 254.058 0 GNPS2-PRIVATE-f416d799a01e483c95b1b009d088e188
683 specs_ms.mgf *..* :2212 646 -1 0 176.07 1 0.992654 0 0 101912.0 100421.0 Phenylacetylglycine temp/specs_ms.mgf683 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 176.07 0 GNPS2-PRIVATE-3a928d29d7e84fb39044bfb6285f84dd
310 specs_ms.mgf *..* :3211 273 -1 0 229.086 1 0.992639 0 0 85518.5 84264.1 Resveratrol temp/specs_ms.mgf310 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 229.086 0 GNPS2-PRIVATE-d1add538510e48d99b79dc62cd84d69b
555 specs_ms.mgf *..* :536 518 -1 0 197.09 0 0.992409 0 0 61516.7 60586.3 L-Theanine temp/specs_ms.mgf555 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 197.09 0 GNPS2-PRIVATE-b5dcc3d4a14e462db764dd28ef8a8122
181 specs_ms.mgf *..* :3436 144 -1 0 255.065 1 0.992267 0 0 382087.0 376200.0 Daidzein temp/specs_ms.mgf181 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 255.065 0 GNPS2-PRIVATE-39aa70d769f540ba8f123e9b47bc962a
603 specs_ms.mgf *..* :1522 566 -1 0 211.083 1 0.992202 0 0 1386380.0 1364850.0 1,3,7-Trimethyluric acid temp/specs_ms.mgf603 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 211.083 0 GNPS2-PRIVATE-047e4487016646f59c133b3e90b8569e
145 specs_ms.mgf *..* :2446 108 -1 0 489.137 1 0.992018 0 0 207724.0 204421.0 Agnuside temp/specs_ms.mgf145 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 489.137 0 GNPS2-PRIVATE-b7ba9369b23d402eb16ebd537beeea63
677 specs_ms.mgf *..* :4531 640 -1 0 539.097 1 0.991921 0 0 642952.0 632606.0 Amentoflavone temp/specs_ms.mgf677 -1 240807_pos_phytomls_working.mgf 0.0 31 0 0.0 539.097 0 GNPS2-PRIVATE-f1c697e82f0649cca783134b54cba5d7
623 specs_ms.mgf *..* :429 586 -1 0 217.032 1 0.991595 0 0 120186.0 118174.0 Pectic acid temp/specs_ms.mgf623 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 217.032 0 GNPS2-PRIVATE-dc93972df39940d381ae87d43e735eed
703 specs_ms.mgf *..* :3248 666 -1 0 302.043 0 0.991424 0 0 186163.0 182983.0 Morin temp/specs_ms.mgf703 -1 240807_pos_phytomls_working.mgf 0.0 16 0 0.0 302.043 0 GNPS2-PRIVATE-3419982468784eca9346e1b3c3d780b2
707 specs_ms.mgf *..* :5641 670 -1 0 373.128 1 0.991382 0 0 4415520.0 4339740.0 Tangeretin temp/specs_ms.mgf707 -1 240807_pos_phytomls_working.mgf 0.0 18 0 0.0 373.128 0 GNPS2-PRIVATE-32f58ee648ca4c48b203c7fa7deaf110
552 specs_ms.mgf *..* :583 515 -1 0 193.099 1 0.991279 0 0 94845.2 93198.0 (S)-Citronellal temp/specs_ms.mgf552 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 193.099 0 GNPS2-PRIVATE-4fa39c44b25b4afabc1849ff28c61611
435 specs_ms.mgf *..* :1547 398 -1 0 139.039 1 0.99127 0 0 1738600.0 1708380.0 3,4-Dihydroxybenzaldehyde temp/specs_ms.mgf435 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 139.039 0 GNPS2-PRIVATE-87e4f32e08194a62b8d04ef1c0676162
582 specs_ms.mgf *..* :707 545 -1 0 167.056 1 0.991115 0 0 2573480.0 2527950.0 7-Methylxanthine temp/specs_ms.mgf582 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 167.056 0 GNPS2-PRIVATE-31d6f425d9fa4dd3bc33acf0307f613c
294 specs_ms.mgf *..* :5326 257 -1 0 425.121 1 0.991087 0 0 538202.0 528651.0 Nobiletin temp/specs_ms.mgf294 -1 240807_pos_phytomls_working.mgf 0.0 19 0 0.0 425.121 0 GNPS2-PRIVATE-61aa29f683b847379d1c710058aad8a5
727 specs_ms.mgf *..* :4676 690 -1 0 269.081 1 0.990826 0 0 1959020.0 1923240.0 Formononetin temp/specs_ms.mgf727 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 269.081 0 GNPS2-PRIVATE-171912b102db4e15ba47022af5902d9f
511 specs_ms.mgf *..* :413 474 -1 0 157.097 0 0.990814 0 0 2797620.0 2746460.0 N2-Acetylornithine temp/specs_ms.mgf511 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 157.097 0 GNPS2-PRIVATE-dda9d0226d6c4b1b96cd3f5f9082bb2c
49 specs_ms.mgf *..* :3969 12 -1 0 270.053 0 0.990685 0 0 550706.0 540494.0 Genistein temp/specs_ms.mgf49 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 270.053 0 GNPS2-PRIVATE-9c9c7cd017a9417dba8669f6d51630e8
483 specs_ms.mgf *..* :421 446 -1 0 102.054 1 0.99063 0 0 6758210.0 6632150.0 L-Allothreonine temp/specs_ms.mgf483 -1 240807_pos_phytomls_working.mgf 0.0747581 5 0 7.62939e-06 102.054 0 GNPS2-PRIVATE-f2d92c6074fe4159a3d04d36f1b11aa9
602 specs_ms.mgf *..* :1528 565 -1 0 210.075 0 0.990567 0 0 769167.0 754723.0 1,3,7-Trimethyluric acid temp/specs_ms.mgf602 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 210.075 0 GNPS2-PRIVATE-a3179e7a3050466ebefa04907d1e4f77
556 specs_ms.mgf *..* :603 519 -1 0 177.102 1 0.990535 0 0 1962830.0 1925850.0 (−)-Cotinine temp/specs_ms.mgf556 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 177.102 0 GNPS2-PRIVATE-12b83b9c493c445ebabc350779b6ba4a
230 specs_ms.mgf *..* :2687 193 -1 0 165.055 0 0.990457 0 0 92039.2 90291.0 m-Coumaric acid temp/specs_ms.mgf230 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 165.055 0 GNPS2-PRIVATE-f993797d270649bfb41ddee82c72f2a0
278 specs_ms.mgf *..* :473 241 -1 0 149.107 1 0.990428 0 0 1137900.0 1116220.0 Nornicotine temp/specs_ms.mgf278 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 149.107 0 GNPS2-PRIVATE-db65a2f404814cd698323e46c1ec5d85
726 specs_ms.mgf *..* :4647 689 -1 0 268.074 0 0.990282 0 0 614172.0 602292.0 Formononetin temp/specs_ms.mgf726 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 268.074 0 GNPS2-PRIVATE-1c4b4201f4974d32a57c7e33e425341d
698 specs_ms.mgf *..* :2597 661 -1 0 207.065 1 0.99019 0 0 627143.0 614899.0 Sinapic acid temp/specs_ms.mgf698 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 207.065 0 GNPS2-PRIVATE-5a1cb8aca9e74529aa6eae67011cde63
484 specs_ms.mgf *..* :661 447 -1 0 143.034 0 0.990187 0 0 1774130.0 1739480.0 Kojic acid temp/specs_ms.mgf484 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 143.034 0 GNPS2-PRIVATE-962a358d452a46cdae137ba33fe626d1
611 specs_ms.mgf *..* :583 574 -1 0 413.105 1 0.989704 0 0 378142.0 370396.0 Monotropein temp/specs_ms.mgf611 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 413.105 0 GNPS2-PRIVATE-fe3a8b801cb7442f91551c77de1500ed
358 specs_ms.mgf *..* :2469 321 -1 0 162.032 0 0.989654 0 0 519284.0 508595.0 Umbelliferone temp/specs_ms.mgf358 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 162.032 0 GNPS2-PRIVATE-c6b5e5e88eb04d29b58d42150a40169e
114 specs_ms.mgf *..* :4151 77 -1 0 186.091 1 0.989411 0 0 249533.0 244276.0 3-Indolebutyric acid temp/specs_ms.mgf114 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 186.091 0 GNPS2-PRIVATE-c955947acdff449cba8e809e950725e4
419 specs_ms.mgf *..* :451 382 -1 0 187.058 0 0.989344 0 0 51304.9 50217.2 1,5-Anhydrosorbitol temp/specs_ms.mgf419 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 187.058 0 GNPS2-PRIVATE-bbad97e60d42457ab3ee2e83b96278f5
528 specs_ms.mgf *..* :444 491 -1 0 180.033 1 0.989052 0 0 4397920.0 4302150.0 S-Carboxymethyl-L-cysteine temp/specs_ms.mgf528 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 180.033 0 GNPS2-PRIVATE-7585c583a28345958bcf74759f629dee
341 specs_ms.mgf *..* :2571 304 -1 0 193.05 1 0.988961 0 0 3503010.0 3426100.0 Scopoletin temp/specs_ms.mgf341 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 193.05 0 GNPS2-PRIVATE-edb76803d943499695f61c545fcb8231
383 specs_ms.mgf *..* :2006 346 -1 0 287.1 1 0.988802 0 0 306823.0 299990.0 Phenylacetylglutamine temp/specs_ms.mgf383 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 287.1 0 GNPS2-PRIVATE-108bf74337244fdda264d4be4eb906c7
537 specs_ms.mgf *..* :1066 500 -1 0 209.128 1 0.988683 0 0 3515880.0 3436750.0 Pilocarpine temp/specs_ms.mgf537 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 209.128 0 GNPS2-PRIVATE-669b088532c94169885fd25fb8bbb08a
732 specs_ms.mgf *..* :3387 695 -1 0 255.065 1 0.988183 0 0 104095.0 101649.0 (+)-Catechin temp/specs_ms.mgf732 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 255.065 0 GNPS2-PRIVATE-a344ef5b955848228e35333145b39a53
705 specs_ms.mgf *..* :3366 668 -1 0 332.092 1 0.988032 0 0 6519520.0 6364400.0 Sanguinarine temp/specs_ms.mgf705 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 332.092 0 GNPS2-PRIVATE-dbf3df609e6643959482545d1d10ada2
656 specs_ms.mgf *..* :4261 619 -1 0 187.039 1 0.987079 0 0 321026.0 312783.0 Angelicin temp/specs_ms.mgf656 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 187.039 0 GNPS2-PRIVATE-2c4c120cecaa49d0a8e9958c163e7c84
559 specs_ms.mgf *..* :712 522 -1 0 183.051 0 0.987023 0 0 923471.0 899658.0 1-Methyluric acid temp/specs_ms.mgf559 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 183.051 0 GNPS2-PRIVATE-485ae933b55643c68bbd94dddf5b2c4e
532 specs_ms.mgf *..* :427 495 -1 0 165.075 1 0.98612 0 0 1352160.0 1314890.0 L-Iditol temp/specs_ms.mgf532 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 165.075 0 GNPS2-PRIVATE-1e46cbbe8820465dace1861fd19aa4e7
333 specs_ms.mgf *..* :441 296 -1 0 136.075 1 0.986082 0 0 20937000.0 20358300.0 p-Octopamine temp/specs_ms.mgf333 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 136.075 0 GNPS2-PRIVATE-805ffbf77f19477798a33b92dc4830f6
510 specs_ms.mgf *..* :409 473 -1 0 175.108 0 0.985819 0 0 8383330.0 8147240.0 N2-Acetylornithine temp/specs_ms.mgf510 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 175.108 0 GNPS2-PRIVATE-f4710244dccb4f479cde59332f0786b4
418 specs_ms.mgf *..* :832 381 -1 0 120.08 1 0.985775 0 0 2170140.0 2108840.0 2-Hydroxyphenethylamine temp/specs_ms.mgf418 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 120.08 0 GNPS2-PRIVATE-dab8369a23c644eaa79eabf38c4d6844
446 specs_ms.mgf *..* :757 409 -1 0 167.056 1 0.985723 0 0 640846.0 622678.0 3-Methylxanthine temp/specs_ms.mgf446 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 167.056 0 GNPS2-PRIVATE-6b3a3394a3404d4589db21c9d754883b
599 specs_ms.mgf *..* :1782 562 -1 0 155.034 0 0.985632 0 0 281548.0 273515.0 2,4-Dihydroxybenzoic Acid temp/specs_ms.mgf599 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 155.034 0 GNPS2-PRIVATE-23d683a9e7a7474aafdd8081f19ba882
359 specs_ms.mgf *..* :2423 322 -1 0 163.039 1 0.985431 0 0 85404.2 82933.7 Umbelliferone temp/specs_ms.mgf359 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 163.039 0 GNPS2-PRIVATE-e758932b49034397986924437bf8054e
573 specs_ms.mgf *..* :2659 536 -1 0 329.138 1 0.984997 0 0 202341.0 196315.0 Gibberellin A3 temp/specs_ms.mgf573 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 329.138 0 GNPS2-PRIVATE-666387c3a3a549a5a2a0d78745d54149
153 specs_ms.mgf *..* :5351 116 -1 0 285.076 1 0.984269 0 0 2596070.0 2515030.0 Biochanin A temp/specs_ms.mgf153 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 285.076 0 GNPS2-PRIVATE-7d81eedd7ee845d6a859f20190c589bb
78 specs_ms.mgf *..* :5254 41 -1 0 133.065 1 0.984163 0 0 115999.0 112354.0 1,3,5-Trimethoxybenzene temp/specs_ms.mgf78 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 133.065 0 GNPS2-PRIVATE-548d56921af04573b68e1fcaa43dc263
481 specs_ms.mgf *..* :814 444 -1 0 110.037 0 0.983786 0 0 288423.0 279146.0 Hydroquinone temp/specs_ms.mgf481 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 110.037 0 GNPS2-PRIVATE-23d6a89d1a5643bebcd7eb80ccb77e53
389 specs_ms.mgf *..* :3551 352 -1 0 303.05 1 0.982644 0 0 256803.0 247967.0 Quercetin temp/specs_ms.mgf389 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 303.05 0 GNPS2-PRIVATE-f23baa5c77fe409db44301d86dc8d0c0
209 specs_ms.mgf *..* :5948 172 -1 0 215.142 1 0.982625 0 0 128876.0 124436.0 Costunolide temp/specs_ms.mgf209 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 215.142 0 GNPS2-PRIVATE-c7172cf0dcf3458ba00a7abac2a1e409
284 specs_ms.mgf *..* :5314 247 -1 0 270.053 0 0.982514 0 0 84399.9 81474.0 Norizalpinin temp/specs_ms.mgf284 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 270.053 0 GNPS2-PRIVATE-f184cc07763b457b8ee6a3a1a5ebf5a1
129 specs_ms.mgf *..* :4621 92 -1 0 217.05 1 0.982474 0 0 155080.0 149691.0 Bergapten temp/specs_ms.mgf129 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 217.05 0 GNPS2-PRIVATE-ecce461b6d944b65ad27b63aecf9e189
208 specs_ms.mgf *..* :5936 171 -1 0 233.154 1 0.982247 0 0 529923.0 511274.0 Costunolide temp/specs_ms.mgf208 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 233.154 0 GNPS2-PRIVATE-16da4e0a62c94134acf336ef6980f44d
256 specs_ms.mgf *..* :4852 219 -1 0 345.112 1 0.980951 0 0 110384.0 106219.0 Menadione temp/specs_ms.mgf256 -1 240807_pos_phytomls_working.mgf 0.0 17 0 0.0 345.112 0 GNPS2-PRIVATE-2089b1c80ebe4e6ab2bdf2c268947903
254 specs_ms.mgf *..* :6363 217 -1 0 163.075 0 0.9806 0 0 42168.6 40548.4 Methyl cinnamate temp/specs_ms.mgf254 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 163.075 0 GNPS2-PRIVATE-6dd479ab19194eddb1b6c97a20dee02a
461 specs_ms.mgf *..* :426 424 -1 0 160.097 1 0.980397 0 0 1981690.0 1904760.0 Betonicine temp/specs_ms.mgf461 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 160.097 0 GNPS2-PRIVATE-5bfe698ce3c347d49df7e231f406f2fd
471 specs_ms.mgf *..* :388 434 -1 0 199.08 0 0.980075 0 0 154211.0 148127.0 Canavanine temp/specs_ms.mgf471 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 199.08 0 GNPS2-PRIVATE-fa994364c12a488ab26314cd35094d38
86 specs_ms.mgf *..* :3663 49 -1 0 229.122 1 0.979801 0 0 605477.0 581264.0 (S)-Abscisic acid temp/specs_ms.mgf86 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 229.122 0 GNPS2-PRIVATE-5b51ebd5b92b41e4b23830f1691a77d0
690 specs_ms.mgf *..* :2761 653 -1 0 163.039 1 0.979496 0 0 80906.6 77622.8 Syringic acid temp/specs_ms.mgf690 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 163.039 0 GNPS2-PRIVATE-30314d708351465da8dae2adcc63a3e7
547 specs_ms.mgf *..* :1471 510 -1 0 309.094 1 0.979341 0 0 67764.8 64993.8 Salicin temp/specs_ms.mgf547 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 309.094 0 GNPS2-PRIVATE-701a5e3024f3475caaef8922f8c98c15
148 specs_ms.mgf *..* :5838 111 -1 0 135.08 0 0.978725 0 0 416393.0 398864.0 Cinnamyl alcohol temp/specs_ms.mgf148 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 135.08 0 GNPS2-PRIVATE-34279731d1b04df5868bf687737c150a
109 specs_ms.mgf *..* :2166 72 -1 0 186.002 1 0.978661 0 0 35339.9 33847.8 3-Methylsulfinylpropyl isothiocyanate temp/specs_ms.mgf109 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 186.002 0 GNPS2-PRIVATE-53f63cfd47cc4216b9b7256c7b1248d7
507 specs_ms.mgf *..* :487 470 -1 0 185.042 0 0.977957 0 0 38227.8 36561.0 Levoglucosan temp/specs_ms.mgf507 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 185.042 0 GNPS2-PRIVATE-94998b8529884f2ab8a0338715a0fa13
112 specs_ms.mgf *..* :4157 75 -1 0 203.095 0 0.977049 0 0 1464010.0 1397580.0 3-Indolebutyric acid temp/specs_ms.mgf112 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 203.095 0 GNPS2-PRIVATE-87705a85a36245c79715c8cd0fc01cfc
204 specs_ms.mgf *..* :5423 167 -1 0 222.068 0 0.9766 0 0 686960.0 655187.0 Flavone temp/specs_ms.mgf204 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 222.068 0 GNPS2-PRIVATE-9c5d34c36de5437b80d3902abaf10ac9
343 specs_ms.mgf *..* :3258 306 -1 0 206.058 0 0.976194 0 0 584045.0 556569.0 Scoparone temp/specs_ms.mgf343 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 206.058 0 GNPS2-PRIVATE-dfe1cc8ef4ba437680f9e64c7ebd55f7
526 specs_ms.mgf *..* :5799 489 -1 0 167.07 1 0.975272 0 0 73809.9 70204.8 Tropate temp/specs_ms.mgf526 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 167.07 0 GNPS2-PRIVATE-9e76bfa8880446c3a812dd54dd52da1c
671 specs_ms.mgf *..* :3526 634 -1 0 336.123 1 0.974369 0 0 18897800.0 17941400.0 Berberine temp/specs_ms.mgf671 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 336.123 0 GNPS2-PRIVATE-c0b14edf57a547b3beb7343e613b08b7
550 specs_ms.mgf *..* :1688 513 -1 0 121.064 1 0.973753 0 0 97963.5 92888.4 Tyrosol temp/specs_ms.mgf550 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 121.064 0 GNPS2-PRIVATE-b71d315a94ca417e8a7dadfe544606af
287 specs_ms.mgf *..* :4031 250 -1 0 287.055 1 0.973167 0 0 116490.0 110322.0 Kaempferol temp/specs_ms.mgf287 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 287.055 0 GNPS2-PRIVATE-3f5cce293cb0445e854abf04db535236
308 specs_ms.mgf *..* :1957 271 -1 0 149.023 1 0.97302 0 0 225754.0 213737.0 Phthalic acid temp/specs_ms.mgf308 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 149.023 0 GNPS2-PRIVATE-59edab051a634cc29b63e30156c48199
551 specs_ms.mgf *..* :5904 514 -1 0 149.06 1 0.972885 0 0 32364.1 30632.7 1-Phenyl-1,2-propanedione temp/specs_ms.mgf551 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 149.06 0 GNPS2-PRIVATE-d561727b6b8b4740a5ce916ce4ab2188
231 specs_ms.mgf *..* :2688 194 -1 0 147.044 1 0.971976 0 0 109173.0 103140.0 m-Coumaric acid temp/specs_ms.mgf231 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 147.044 0 GNPS2-PRIVATE-6e9438664ab943dc863f3cd581b8bc45
152 specs_ms.mgf *..* :5333 115 -1 0 284.068 0 0.971205 0 0 1155770.0 1090170.0 Biochanin A temp/specs_ms.mgf152 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 284.068 0 GNPS2-PRIVATE-97bb967f22db4b208a2dc3b8e21c1e50
43 specs_ms.mgf *..* :3517 6 -1 0 205.06 0 0.970535 0 0 225396.0 212309.0 Lipoamide temp/specs_ms.mgf43 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 205.06 0 GNPS2-PRIVATE-c96178807f6b43a6b40afe9cfbd33597
281 specs_ms.mgf *..* :5479 244 -1 0 179.107 1 0.970493 0 0 28039.2 26408.9 Methyleugenol temp/specs_ms.mgf281 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 179.107 0 GNPS2-PRIVATE-b1f6581efa5341769c40e6c692d2f1fd
696 specs_ms.mgf *..* :2601 659 -1 0 224.068 0 0.970094 0 0 97055.2 91336.9 Sinapic acid temp/specs_ms.mgf696 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 224.068 0 GNPS2-PRIVATE-83b927ab755f4cbba7020c35d33c2c6e
445 specs_ms.mgf *..* :486 408 -1 0 159.04 0 0.969053 0 0 824764.0 774506.0 4,5-Dihydroorotic acid temp/specs_ms.mgf445 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 159.04 0 GNPS2-PRIVATE-80bfa0ef844448faa14a79b5d212c10f
233 specs_ms.mgf *..* :2656 196 -1 0 215.118 1 0.968926 0 0 15981700.0 15003900.0 Harmaline temp/specs_ms.mgf233 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 215.118 0 GNPS2-PRIVATE-67e56220f356474296e6004a2c82ebd3
215 specs_ms.mgf *..* :4123 178 -1 0 300.063 0 0.968919 0 0 255773.0 240120.0 Diosmetin temp/specs_ms.mgf215 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 300.063 0 GNPS2-PRIVATE-3c2714bc1612488eba5b8eb2de701763
640 specs_ms.mgf *..* :2606 603 -1 0 205.047 0 0.96872 0 0 9051.66 8494.24 2,6-Dimethoxybenzoic acid temp/specs_ms.mgf640 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 205.047 0 GNPS2-PRIVATE-c6ad86635b8642ec81ccf8149e938d1a
443 specs_ms.mgf *..* :5344 406 -1 0 152.047 1 0.968558 0 0 24897.9 23356.8 4-hydroxy-3-methylbenzoic acid temp/specs_ms.mgf443 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 152.047 0 GNPS2-PRIVATE-83826189a2d44fc6a2d4b275c43c4fc2
660 specs_ms.mgf *..* :3607 623 -1 0 173.096 0 0.967539 0 0 55549.1 52001.3 (S)-3-Butyl-1(3H)-isobenzofuranone temp/specs_ms.mgf660 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 173.096 0 GNPS2-PRIVATE-609a61d6283e4cfe9e98f4240e69f0d8
661 specs_ms.mgf *..* :4003 624 -1 0 268.037 0 0.967264 0 0 143365.0 134132.0 Coumesterol temp/specs_ms.mgf661 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 268.037 0 GNPS2-PRIVATE-22b53f62e6484d21abef55cc8b92e689
416 specs_ms.mgf *..* :491 379 -1 0 143.031 0 0.9668 0 0 50460.9 47166.0 2,4-Dihydroxybutanoic acid temp/specs_ms.mgf416 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 143.031 0 GNPS2-PRIVATE-feae9f1bda8e4568ba96dd84a866a423
217 specs_ms.mgf *..* :4136 180 -1 0 623.116 1 0.966476 0 0 14536.8 13578.5 Diosmetin temp/specs_ms.mgf217 -1 240807_pos_phytomls_working.mgf 0.0 21 0 0.0 623.116 0 GNPS2-PRIVATE-389febd71bda4047baf0b1f9179d30dc
433 specs_ms.mgf *..* :509 396 -1 0 124.039 1 0.966223 0 0 25284.0 23604.9 2-Picolinic acid temp/specs_ms.mgf433 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 124.039 0 GNPS2-PRIVATE-ad2f639d6c9a438b9e84829008ec187b
568 specs_ms.mgf *..* :4314 531 -1 0 152.047 1 0.964347 0 0 24848.8 23108.5 2',4'-Dihydroxyacetophenone temp/specs_ms.mgf568 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 152.047 0 GNPS2-PRIVATE-e1c5501b5b734c25979d4fab3c843d1a
210 specs_ms.mgf *..* :5754 173 -1 0 271.06 1 0.964119 0 0 68553.2 63722.0 Emodin temp/specs_ms.mgf210 -1 240807_pos_phytomls_working.mgf 0.0 13 0 0.0 271.06 0 GNPS2-PRIVATE-f699b04b65b544d4aacf24cddf2aaa7e
172 specs_ms.mgf *..* :4731 135 -1 0 337.143 0 0.963368 0 0 305496.0 283525.0 Arctigenin temp/specs_ms.mgf172 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 337.143 0 GNPS2-PRIVATE-ca618bd331384b7e862af582deebc502
227 specs_ms.mgf *..* :2494 190 -1 0 147.068 1 0.96323 0 0 61002.7 56599.0 Indole-3-carbinol temp/specs_ms.mgf227 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 147.068 0 GNPS2-PRIVATE-ac500022bd14420f86cb5175a2ad2b15
388 specs_ms.mgf *..* :3573 351 -1 0 302.043 0 0.961701 0 0 66877.3 61852.6 Quercetin temp/specs_ms.mgf388 -1 240807_pos_phytomls_working.mgf 0.0 14 0 0.0 302.043 0 GNPS2-PRIVATE-a31a1a8c001547c9adae3e07029b57ff
332 specs_ms.mgf *..* :456 295 -1 0 154.086 0 0.961397 0 0 112867.0 104321.0 p-Octopamine temp/specs_ms.mgf332 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 154.086 0 GNPS2-PRIVATE-8bcde2c4cc38472da0f881324e14c72c
177 specs_ms.mgf *..* :6379 140 -1 0 153.127 1 0.960815 0 0 44939.8 41486.9 delta-Decalactone temp/specs_ms.mgf177 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 153.127 0 GNPS2-PRIVATE-2dd1c08faff14fe19556df147291f03a
106 specs_ms.mgf *..* :3884 69 -1 0 156.069 0 0.960006 0 0 26162.0 24111.2 3-Indoleacetonitrile temp/specs_ms.mgf106 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 156.069 0 GNPS2-PRIVATE-52768d4e217b4299a0977f1a16111a50
116 specs_ms.mgf *..* :5231 79 -1 0 255.065 1 0.959881 0 0 73347.0 67579.8 5,7-Dihydroxyflavone temp/specs_ms.mgf116 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 255.065 0 GNPS2-PRIVATE-4403847a82644bf6b69c60e1b1c40fa3
463 specs_ms.mgf *..* :433 426 -1 0 182.079 1 0.957834 0 0 77708.3 71293.2 Betonicine temp/specs_ms.mgf463 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 182.079 0 GNPS2-PRIVATE-20aff6f7f8b7452db74e0af92f38d95e
99 specs_ms.mgf *..* :7191 62 -1 0 501.19 1 0.957568 0 0 105105.0 96374.7 (-)-Gossypol temp/specs_ms.mgf99 -1 240807_pos_phytomls_working.mgf 0.0 22 0 0.0 501.19 0 GNPS2-PRIVATE-74348408caeb41bfac4f678f0edaad1a
592 specs_ms.mgf *..* :426 555 -1 0 138.055 1 0.956511 0 0 1390730.0 1272400.0 Trigonelline temp/specs_ms.mgf592 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 138.055 0 GNPS2-PRIVATE-cda070e230af4ce98c009347bf7b61a1
279 specs_ms.mgf *..* :468 242 -1 0 152.047 1 0.956175 0 0 40515.1 37041.8 Methylparaben temp/specs_ms.mgf279 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 152.047 0 GNPS2-PRIVATE-1d03ff1d9ddc436bbaef058295b52266
441 specs_ms.mgf *..* :428 404 -1 0 104.071 1 0.955697 0 0 257285.0 234993.0 3-Aminoisobutanoic acid temp/specs_ms.mgf441 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 104.071 0 GNPS2-PRIVATE-bb1cb457451e44f3b31de9bff291f661
76 specs_ms.mgf *..* :4789 39 -1 0 169.086 0 0.955525 0 0 16438.0 15008.4 1,3,5-Trimethoxybenzene temp/specs_ms.mgf76 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 169.086 0 GNPS2-PRIVATE-14d39a1529bd4b5aa5094dac1bd551c2
369 specs_ms.mgf *..* :3563 332 -1 0 425.144 0 0.953684 0 0 437756.0 398145.0 Ginkgolide B temp/specs_ms.mgf369 -1 240807_pos_phytomls_working.mgf 0.0 20 0 0.0 425.144 0 GNPS2-PRIVATE-8bafee8a85354294a2b6f001e5ca88a4
480 specs_ms.mgf *..* :4069 443 -1 0 163.039 1 0.953576 0 0 17784.2 16171.3 3-Hydroxycoumarin temp/specs_ms.mgf480 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 163.039 0 GNPS2-PRIVATE-84347fd5a9a14887830d60f51ac30466
460 specs_ms.mgf *..* :671 423 -1 0 171.026 1 0.953302 0 0 46688.4 42429.7 Citramalic acid temp/specs_ms.mgf460 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 171.026 0 GNPS2-PRIVATE-c359420e0d7543e18d6298edfb990507
391 specs_ms.mgf *..* :3981 354 -1 0 271.06 1 0.952708 0 0 21137.0 19185.1 (+)-Gallocatechin temp/specs_ms.mgf391 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 271.06 0 GNPS2-PRIVATE-bacd737cf44e43e79453621bb07cd5c3
29 specs_ms.mgf *..* :671 423 -1 0 171.026 1 0.952668 0 0 46688.4 44497.1 Citramalic acid temp/specs_ms.mgf29 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 171.026 0 GNPS2-PRIVATE-c359420e0d7543e18d6298edfb990507
486 specs_ms.mgf *..* :1633 449 -1 0 154.027 0 0.950531 0 0 64340.5 58132.3 Gentisic acid temp/specs_ms.mgf486 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 154.027 0 GNPS2-PRIVATE-8fa0e3c14f94470895e90064e09ca976
175 specs_ms.mgf *..* :3294 138 -1 0 147.044 1 0.949665 0 0 33525.5 30235.4 Coumarin temp/specs_ms.mgf175 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 147.044 0 GNPS2-PRIVATE-0e506802643f431ca57f3aed41c1e4ed
280 specs_ms.mgf *..* :3138 243 -1 0 153.055 0 0.949281 0 0 31645.4 28516.8 Methylparaben temp/specs_ms.mgf280 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 153.055 0 GNPS2-PRIVATE-0637f8e4d45b4b51a6c630554f0a6ba7
337 specs_ms.mgf *..* :2741 300 -1 0 200.017 0 0.94895 0 0 26069.6 23475.8 Sulforaphane temp/specs_ms.mgf337 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 200.017 0 GNPS2-PRIVATE-af8ac2759e4e4182b6ec8b50ebc6fff5
228 specs_ms.mgf *..* :6262 191 -1 0 130.065 0 0.948072 0 0 36271.5 32602.3 Indole-3-carbinol temp/specs_ms.mgf228 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 130.065 0 GNPS2-PRIVATE-2160e403aa7f4d7aa53663bd9023b8ad
502 specs_ms.mgf *..* :194 465 -1 0 127.039 0 0.944384 0 0 87520.5 78056.1 Maltol temp/specs_ms.mgf502 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 127.039 0 GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4
508 specs_ms.mgf *..* :194 465 -1 0 127.039 0 0.944384 0 0 87520.5 78056.1 Maltol temp/specs_ms.mgf508 -1 240807_pos_phytomls_working.mgf 0.0600555 7 0 7.62939e-06 127.039 0 GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4
344 specs_ms.mgf *..* :3311 307 -1 0 207.065 1 0.939263 0 0 1048780.0 925248.0 Scoparone temp/specs_ms.mgf344 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 207.065 0 GNPS2-PRIVATE-3c3b8c23cdd04369a3a0f99daff384a8
386 specs_ms.mgf *..* :4124 349 -1 0 300.063 0 0.937981 0 0 160499.0 141208.0 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one temp/specs_ms.mgf386 -1 240807_pos_phytomls_working.mgf 0.0 11 0 0.0 300.063 0 GNPS2-PRIVATE-499cc85fdfba46aea3daa4d502b7afee
363 specs_ms.mgf *..* :3533 326 -1 0 286.048 0 0.934868 0 0 105486.0 92192.5 Luteolin temp/specs_ms.mgf363 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 286.048 0 GNPS2-PRIVATE-7b697106e4e1499e89064438d511bc58
387 specs_ms.mgf *..* :4176 350 -1 0 301.071 1 0.934657 0 0 61494.3 53720.3 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one temp/specs_ms.mgf387 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 301.071 0 GNPS2-PRIVATE-a55d1c560e924ceb91f2f4a8e5457fdc
569 specs_ms.mgf *..* :2933 532 -1 0 153.055 0 0.931316 0 0 58519.3 50756.7 2',4'-Dihydroxyacetophenone temp/specs_ms.mgf569 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 153.055 0 GNPS2-PRIVATE-ffc1d07e366f48359c5e9ed666380afc
12 specs_ms.mgf *..* :194 465 -1 0 127.039 0 0.928297 0 0 87520.5 61874.5 Maltol temp/specs_ms.mgf12 -1 240807_pos_phytomls_working.mgf 0.0600555 6 0 7.62939e-06 127.039 0 GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4
618 specs_ms.mgf *..* :809 581 -1 0 124.076 1 0.928051 0 0 27012.3 23265.1 p-Anisidine temp/specs_ms.mgf618 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 124.076 0 GNPS2-PRIVATE-e4772e211c004253a80496ac8b99a42b
438 specs_ms.mgf *..* :3694 401 -1 0 238.084 0 0.927776 0 0 124124.0 106842.0 3,4,5-Trimethoxycinnamic acid temp/specs_ms.mgf438 -1 240807_pos_phytomls_working.mgf 0.0 12 0 0.0 238.084 0 GNPS2-PRIVATE-81f72c622c06469bafb4b78bdb10dc3e
334 specs_ms.mgf *..* :2552 297 -1 0 192.042 0 0.921962 0 0 237378.0 201775.0 p-Octopamine temp/specs_ms.mgf334 -1 240807_pos_phytomls_working.mgf 0.0 8 0 0.0 192.042 0 GNPS2-PRIVATE-8a925c31d82a420db11c341638d69e73
340 specs_ms.mgf *..* :2552 297 -1 0 192.042 0 0.921962 0 0 237378.0 201775.0 p-Octopamine temp/specs_ms.mgf340 -1 240807_pos_phytomls_working.mgf 0.635643 8 0 0.00012207 192.042 0 GNPS2-PRIVATE-8a925c31d82a420db11c341638d69e73
638 specs_ms.mgf *..* :2602 601 -1 0 165.054 1 0.919778 0 0 88469.1 74844.2 2,6-Dimethoxybenzoic acid temp/specs_ms.mgf638 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 165.054 0 GNPS2-PRIVATE-b902ec4fa8a34653a16f5c3ef60d8557
595 specs_ms.mgf *..* :8707 558 -1 0 102.034 0 0.912412 0 0 1159960.0 965664.0 Trigonelline temp/specs_ms.mgf595 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 102.034 0 GNPS2-PRIVATE-73580e6a119b458f80f7e4d75f17929a
72 specs_ms.mgf *..* :443 35 -1 0 144.102 0 0.908484 0 0 864305.0 713348.0 Proline Beta temp/specs_ms.mgf72 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 144.102 0 GNPS2-PRIVATE-5d564f059fb34db6b95f4ed9c1a45ecd
115 specs_ms.mgf *..* :5201 78 -1 0 254.058 0 0.907534 0 0 207829.0 171171.0 5,7-Dihydroxyflavone temp/specs_ms.mgf115 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 254.058 0 GNPS2-PRIVATE-7c901fbd73954453925160fb09c45934
620 specs_ms.mgf *..* :491 583 -1 0 150.091 1 0.90685 0 0 6788820.0 5582960.0 D-synephrine temp/specs_ms.mgf620 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 150.091 0 GNPS2-PRIVATE-9c5d9474367e4ecc9134d4a52ea435b3
205 specs_ms.mgf *..* :5456 168 -1 0 223.075 1 0.89857 0 0 655414.0 529200.0 Flavone temp/specs_ms.mgf205 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 223.075 0 GNPS2-PRIVATE-f86be237a39b4c3bbd52c9da0e0ec375
309 specs_ms.mgf *..* :3161 272 -1 0 228.079 1 0.896408 0 0 51329.7 41245.9 Resveratrol temp/specs_ms.mgf309 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 228.079 0 GNPS2-PRIVATE-e49ffa974ed1449aa60d9e8be2aad57a
124 specs_ms.mgf *..* :2481 87 -1 0 121.065 1 0.896185 0 0 223394.0 179418.0 Acetophenone temp/specs_ms.mgf124 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 121.065 0 GNPS2-PRIVATE-fe4a847375874104a9ac01f04ea05101
110 specs_ms.mgf *..* :7269 73 -1 0 198.141 1 0.893947 0 0 17648.8 14103.9 7-Isopropyl-1,4-dimethylazulene temp/specs_ms.mgf110 -1 240807_pos_phytomls_working.mgf 0.0 7 0 0.0 198.141 0 GNPS2-PRIVATE-3937be6f63dc48b49c7ff53e425ade64
303 specs_ms.mgf *..* :413 266 -1 0 127.039 1 0.891873 0 0 61977.0 49298.9 Pyrogallol temp/specs_ms.mgf303 -1 240807_pos_phytomls_working.mgf 0.0 6 0 0.0 127.039 0 GNPS2-PRIVATE-9d4db53f5ec344558b87e55106898962
440 specs_ms.mgf *..* :3691 403 -1 0 221.08 1 0.888591 0 0 675420.0 533308.0 3,4,5-Trimethoxycinnamic acid temp/specs_ms.mgf440 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 221.08 0 GNPS2-PRIVATE-dcafaec6d9bd468daa80048ca562afb2
442 specs_ms.mgf *..* :439 405 -1 0 126.053 1 0.887584 0 0 104695.0 82479.4 3-Aminoisobutanoic acid temp/specs_ms.mgf442 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 126.053 0 GNPS2-PRIVATE-1e89b820a03143c398b805e2be19b4a0
128 specs_ms.mgf *..* :4572 91 -1 0 216.042 0 0.880959 0 0 156818.0 121705.0 Bergapten temp/specs_ms.mgf128 -1 240807_pos_phytomls_working.mgf 0.0 10 0 0.0 216.042 0 GNPS2-PRIVATE-5ce780d1bcee4c0298ac4baaa0a6144a
35 specs_ms.mgf *..* :5799 489 -1 0 167.07 1 0.867022 0 0 73809.9 57283.7 Tropate temp/specs_ms.mgf35 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 167.07 0 GNPS2-PRIVATE-9e76bfa8880446c3a812dd54dd52da1c
641 specs_ms.mgf *..* :1763 604 -1 0 190.111 0 0.851267 0 0 44760.0 32435.6 5-Methoxytryptamine temp/specs_ms.mgf641 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 190.111 0 GNPS2-PRIVATE-ab9d967deb3649dd97551ee5c8e3c8ba
392 specs_ms.mgf *..* :5239 355 -1 0 374.1 0 0.84283 0 0 4962620.0 3525250.0 Casticin temp/specs_ms.mgf392 -1 240807_pos_phytomls_working.mgf 0.0 15 0 0.0 374.1 0 GNPS2-PRIVATE-13f688822a9d40b094f97d4eb99b6383
229 specs_ms.mgf *..* :5441 192 -1 0 137.059 1 0.835177 0 0 63077.9 43998.2 Hydroxytyrosol temp/specs_ms.mgf229 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 137.059 0 GNPS2-PRIVATE-5d917ffb5017458982c31944776f2ffc
393 specs_ms.mgf *..* :5261 356 -1 0 375.107 1 0.83153 0 0 2017140.0 1394730.0 Casticin temp/specs_ms.mgf393 -1 240807_pos_phytomls_working.mgf 0.0 9 0 0.0 375.107 0 GNPS2-PRIVATE-766b6422be4c45f9b7984e50e2e6df15
6 specs_ms.mgf *..* :612 520 -1 0 199.084 0 0.793148 0 0 29972.9 30952.5 (−)-Cotinine temp/specs_ms.mgf6 -1 240807_pos_phytomls_working.mgf 8.12436 5 0 0.00161743 199.083 0 GNPS2-PRIVATE-acfc772791f54211bd21a580aa7f7e4e
10 specs_ms.mgf *..* :27 448 -1 0 180.99 0 0.746581 0 0 52426.8 49098.9 Kojic acid temp/specs_ms.mgf10 -1 240807_pos_phytomls_working.mgf 0.0 4 0 0.0 180.99 0 GNPS2-PRIVATE-e53cf963394648ddbaf20ca1079094a6
28 specs_ms.mgf *..* :5204 579 -1 0 255.157 1 0.733384 0 0 54505.6 48654.3 n-Butyl acetate temp/specs_ms.mgf28 -1 240807_pos_phytomls_working.mgf 0.0 5 0 0.0 255.157 0 GNPS2-PRIVATE-1c575261d04845089c2f0b6264b19ec5
nf_output/metadata/ 0000755 0000000 0000000 00000000000 14701257353 013366 5 ustar root root nf_output/metadata/merged_metadata.tsv 0000644 0000000 0000000 00000000373 14701257353 017232 0 ustar root root filename ATTRIBUTE_PerFileGrouping
240807_pos_gutmls_working.mgf 240807_pos_gutmls_working.mgf
240807_pos_phytomls_working.mgf 240807_pos_phytomls_working.mgf
240820_posGlcA_standards_single_adduct_v2.mgf 240820_posGlcA_standards_single_adduct_v2.mgf
nf_output/modifinder_input.csv 0000644 0000000 0000000 00000017156 14701260723 015667 0 ustar root root USI1,USI2,SMILES1,SpectrumID,Compound_Name,CLUSTERID1,CLUSTERID2
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-bb8bcac752ba404fa0bd170dd233c0c0,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:2,N#CCC1=CNC2=C1C=CC=C2,GNPS2-PRIVATE-bb8bcac752ba404fa0bd170dd233c0c0,3-Indoleacetonitrile,107,2
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-65200f0daa5149158e4cd72e96a1f872,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:2,CCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O,GNPS2-PRIVATE-65200f0daa5149158e4cd72e96a1f872,monopropyl phthalate O-beta-D-glucuronide,791,2
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-c33bd89f8da44b40851b4e09f9fbd66d,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:2,CCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O,GNPS2-PRIVATE-c33bd89f8da44b40851b4e09f9fbd66d,monobutyl phthalate acyl-b-D-glucuronide,798,2
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-79a524fe6a80453c9fa727c10dc129e3,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:2,CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O,GNPS2-PRIVATE-79a524fe6a80453c9fa727c10dc129e3,monooctyl phthalate b-D-glucuronide,826,2
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-62b281bb7c2a4209ab5004c24e604ab7,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:2,CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O,GNPS2-PRIVATE-62b281bb7c2a4209ab5004c24e604ab7,mono-2-ethylhexyl phthalate glucuronide,827,2
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-2c2c6c9f3f1243bd869e17ba6f3bb7b3,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:9,OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1,GNPS2-PRIVATE-2c2c6c9f3f1243bd869e17ba6f3bb7b3,Enterodiol,670,9
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-6125151ad41e4aaf945835282f885643,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:9,OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1,GNPS2-PRIVATE-6125151ad41e4aaf945835282f885643,Enterodiol,666,9
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-eeb57f60063f42ea865e382b74b9b877,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:9,OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1,GNPS2-PRIVATE-eeb57f60063f42ea865e382b74b9b877,Enterodiol,665,9
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-ecd2a3e3f9c9424fbc66a0a40f579441,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:9,OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1,GNPS2-PRIVATE-ecd2a3e3f9c9424fbc66a0a40f579441,Phloretin,702,9
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-f4710244dccb4f479cde59332f0786b4,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:16,CC(=O)N[C@@H](CCCN)C(O)=O,GNPS2-PRIVATE-f4710244dccb4f479cde59332f0786b4,N2-Acetylornithine,510,16
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-dda9d0226d6c4b1b96cd3f5f9082bb2c,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:16,CC(=O)N[C@@H](CCCN)C(O)=O,GNPS2-PRIVATE-dda9d0226d6c4b1b96cd3f5f9082bb2c,N2-Acetylornithine,511,16
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-485ae933b55643c68bbd94dddf5b2c4e,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:24,CN1C(=O)NC2=C(NC(=O)N2)C1=O,GNPS2-PRIVATE-485ae933b55643c68bbd94dddf5b2c4e,1-Methyluric acid,559,24
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-485ae933b55643c68bbd94dddf5b2c4e,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:31,CN1C(=O)NC2=C(NC(=O)N2)C1=O,GNPS2-PRIVATE-485ae933b55643c68bbd94dddf5b2c4e,1-Methyluric acid,559,31
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-047e4487016646f59c133b3e90b8569e,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:24,CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C,GNPS2-PRIVATE-047e4487016646f59c133b3e90b8569e,"1,3,7-Trimethyluric acid",603,24
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-6b3a3394a3404d4589db21c9d754883b,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:24,CN1C2=C(NC=N2)C(=O)NC1=O,GNPS2-PRIVATE-6b3a3394a3404d4589db21c9d754883b,3-Methylxanthine,446,24
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-31d6f425d9fa4dd3bc33acf0307f613c,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:24,CN1C=NC2=C1C(=O)NC(=O)N2,GNPS2-PRIVATE-31d6f425d9fa4dd3bc33acf0307f613c,7-Methylxanthine,582,24
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-1d03ff1d9ddc436bbaef058295b52266,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:22,COC(=O)C1=CC=C(O)C=C1,GNPS2-PRIVATE-1d03ff1d9ddc436bbaef058295b52266,Methylparaben,279,22
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-785f63ca46fb432d8b09990a73f8b614,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:8,OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O,GNPS2-PRIVATE-785f63ca46fb432d8b09990a73f8b614,Amygdalin,454,8
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-17515eb2b04842df8a5341d776deef3a,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:8,OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O,GNPS2-PRIVATE-17515eb2b04842df8a5341d776deef3a,Aesculin,645,8
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-53f63cfd47cc4216b9b7256c7b1248d7,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:20,CS(=O)CCCN=C=S,GNPS2-PRIVATE-53f63cfd47cc4216b9b7256c7b1248d7,3-Methylsulfinylpropyl isothiocyanate,109,20
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-d4e99fdbe3da4694939185d95c764f76,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:20,S=C=NCC1=CC=CC=C1,GNPS2-PRIVATE-d4e99fdbe3da4694939185d95c764f76,Benzyl isothiocyanate,203,20
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-af8ac2759e4e4182b6ec8b50ebc6fff5,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:20,CS(=O)CCCCN=C=S,GNPS2-PRIVATE-af8ac2759e4e4182b6ec8b50ebc6fff5,Sulforaphane,337,20
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-cfabf6f72a7c4b5394b6d2a82612d725,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:15,O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1,GNPS2-PRIVATE-cfabf6f72a7c4b5394b6d2a82612d725,Piperine,312,15
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:26,C=CCSSCC=C,GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2,"Di-2-propenyl disulfide, 9CI",19,26
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-feae9f1bda8e4568ba96dd84a866a423,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:21,OCCC(O)C(O)=O,GNPS2-PRIVATE-feae9f1bda8e4568ba96dd84a866a423,"2,4-Dihydroxybutanoic acid",416,21
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-94998b8529884f2ab8a0338715a0fa13,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:21,[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O,GNPS2-PRIVATE-94998b8529884f2ab8a0338715a0fa13,Levoglucosan,507,21
mzspec:GNPS:GNPS-LIBRARY:accession:GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2,mzspec:GNPS2:TASK-bf9e78402ce04ef39980605e94869fb6-nf_output/clustering/specs_ms.mgf:scan:26,C=CCSSCC=C,GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2,"Di-2-propenyl disulfide, 9CI",149,26
nf_output/240807_pos_phytomls_working.mgf.tsv 0000644 0000000 0000000 00000276615 14701257356 020264 0 ustar root root spectrum_id compound_name smiles collision_energy instrument ion_source charge adduct precursormz
GNPS2-PRIVATE-a3bd42d10d6e41418f0f7374a0e89ad2 Asiatic acid OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 0 1+ NA 489.3574506359999
GNPS2-PRIVATE-8f88046b550548119228b7286cf4cf32 Asiatic acid OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 0 1+ NA 471.3463346359999
GNPS2-PRIVATE-1261c95d2206410d965bcb951aef0d06 Asiatic acid OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 0 1+ NA 511.3393926359999
GNPS2-PRIVATE-f491e1dd4d654867b235226f91d14c90 Asiatic acid OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 0 1+ NA 453.3363106359999
GNPS2-PRIVATE-034239806537441ea8bd8b8664eef300 (-)-Bornyl acetate CC(=O)O[C@@H]1CC2CC[C@@]1(C)C2(C)C 0 1+ NA 197.15360588
GNPS2-PRIVATE-c96178807f6b43a6b40afe9cfbd33597 Lipoamide NC(=O)CCCCC1CCSS1 0 0+ NA 205.0595061
GNPS2-PRIVATE-dd8259c19097484e8b3ae50adb069e2b Lipoamide NC(=O)CCCCC1CCSS1 0 1+ NA 206.0667821
GNPS2-PRIVATE-03cbd3e77bef418484cca05e757a4779 Lipoamide NC(=O)CCCCC1CCSS1 0 0+ NA 433.1082302
GNPS2-PRIVATE-bd823381d2264988a75887241c97c2c7 Lipoamide NC(=O)CCCCC1CCSS1 0 1+ NA 228.0487241
GNPS2-PRIVATE-e8110ab806f743d7af58207c4eac9010 Lipoamide NC(=O)CCCCC1CCSS1 0 1+ NA 411.1262882
GNPS2-PRIVATE-251caf443ca4429fb4539710c59b81cb Lipoamide NC(=O)CCCCC1CCSS1 0 0+ NA 244.0226641
GNPS2-PRIVATE-9c9c7cd017a9417dba8669f6d51630e8 Genistein OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O 0 0+ NA 270.05282342
GNPS2-PRIVATE-485308145a6d4a4faa6ba56457a9e560 Genistein OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O 0 1+ NA 271.06009942
GNPS2-PRIVATE-1613e8c26ed343d09ea6bf692099461d Genistein OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O 0 1+ NA 563.09486484
GNPS2-PRIVATE-6b6c07d0b84c44fc9dc4ff3b92ef9649 Genistein OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O 0 0+ NA 293.04204142
GNPS2-PRIVATE-9987aada581b450b968ed0d811b4b546 (±)-Naringenin [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 0 1+ NA 273.075749484
GNPS2-PRIVATE-4229d49af95b45f39904ba6d7a49eaea (±)-Naringenin [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 0 0+ NA 255.06463348400004
GNPS2-PRIVATE-1a9f2977fcc447c0933f295e3110f741 (−)-Catechin O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1 0 1+ NA 291.086314168
GNPS2-PRIVATE-189edf18139d49a7bb8f7c6146814cac (−)-Catechin O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1 0 1+ NA 273.075198168
GNPS2-PRIVATE-46659cf8fe6b478bb4e281c0239484ab (−)-Catechin O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1 0 0+ NA 255.065174168
GNPS2-PRIVATE-9cd3a74481284c18aeb7d929d5940420 (-)-Epigallocatechin O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O 0 1+ NA 307.081228788
GNPS2-PRIVATE-8e48ee6eea754a2dbb8ee93d331d3062 (-)-Epigallocatechin O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O 0 0+ NA 289.070112788
GNPS2-PRIVATE-31bd72b6b9754f50b6946d3c574ffcce (-)-Epigallocatechin O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O 0 1+ NA 635.137123576
GNPS2-PRIVATE-c1d41ff0fd07471b88937f059e4c22f4 (-)-Epigallocatechin O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O 0 1+ NA 271.060088788
GNPS2-PRIVATE-450f089ca9d14a5d9192ac171e3ac718 Rotenone [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C 0 0+ NA 394.141638424
GNPS2-PRIVATE-a69afca962844d1fadc1afedf26ac480 Rotenone [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C 0 1+ NA 395.148914424
GNPS2-PRIVATE-91e2d2ee194c4dce805308b44b8cc4fa Rotenone [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C 0 1+ NA 811.272494848
GNPS2-PRIVATE-faeeceb080eb48c0bfd15e3b68196584 Rotenone [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C 0 0+ NA 417.130856424
GNPS2-PRIVATE-30cfb122420f4e65b2ad2d2f2c62184d Rotenone [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C 0 1+ NA 789.290552848
GNPS2-PRIVATE-44a7b6cc2e5d4ebcbe7412d8b093392a Rotenone [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C 0 0+ NA 433.104796424
GNPS2-PRIVATE-dbc7b51b3126499ca9e8dcdf175244d4 (−)-Epicatechin gallate OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1 0 1+ NA 443.0972727759999
GNPS2-PRIVATE-23a1c9f81af244e39c836b2accb6174b Narirutin CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O 0 1+ NA 581.1864817039999
GNPS2-PRIVATE-e008877fb266402e972c87bc365f9ecf Narirutin CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O 0 1+ NA 603.1684237039999
GNPS2-PRIVATE-466d344ad1af47a3958d553bcd72c4d7 Narirutin CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O 0 1+ NA 619.1423637039999
GNPS2-PRIVATE-5d564f059fb34db6b95f4ed9c1a45ecd Proline Beta C[N+]1(C)CCC[C@H]1C([O-])=O 0 0+ NA 144.101904656
GNPS2-PRIVATE-3949686779b9454289082e5692679290 Proline Beta C[N+]1(C)CCC[C@H]1C([O-])=O 0 1+ NA 309.178475312
GNPS2-PRIVATE-565c07852e4943a7926f6cb30cab6bbe Proline Beta C[N+]1(C)CCC[C@H]1C([O-])=O 0 1+ NA 166.083846656
GNPS2-PRIVATE-0290d2faf9944f4f86efa2b4ad3db3c3 Proline Beta C[N+]1(C)CCC[C@H]1C([O-])=O 0 1+ NA 287.196533312
GNPS2-PRIVATE-14d39a1529bd4b5aa5094dac1bd551c2 1,3,5-Trimethoxybenzene COC1=CC(OC)=CC(OC)=C1 0 0+ NA 169.085920244
GNPS2-PRIVATE-d09d1896558d49079d5a5290f54f8a25 1,3,5-Trimethoxybenzene COC1=CC(OC)=CC(OC)=C1 0 1+ NA 359.146506488
GNPS2-PRIVATE-548d56921af04573b68e1fcaa43dc263 1,3,5-Trimethoxybenzene COC1=CC(OC)=CC(OC)=C1 0 1+ NA 133.064780244
GNPS2-PRIVATE-d1b52790b9ea4fcfb830342498608505 (R)-lipoic acid OC(=O)CCCC[C@@H]1CCSS1 0 1+ NA 206.043521688
GNPS2-PRIVATE-d91b0c2d9a1f4f9f9427d2d9d819871d (±)-α-Bisabolol [H][C@@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C 0 0+ NA 205.194525452
GNPS2-PRIVATE-3dc51a7578d945d58c8d8ad0633ef7b1 (±)-α-Bisabolol [H][C@@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C 0 1+ NA 445.404006904
GNPS2-PRIVATE-3a21aa42cd29461a80583938e60766ec (S)-Abscisic acid OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C 0 1+ NA 265.14343512
GNPS2-PRIVATE-775fcf61a2ae465691db55c816bdbdf0 (S)-Abscisic acid OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C 0 1+ NA 247.13231912
GNPS2-PRIVATE-3cf304437566476bb24c29e34d873436 (S)-Abscisic acid OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C 0 1+ NA 551.26153624
GNPS2-PRIVATE-2877bcd61cad4bd78f0fcd2d53955ef4 (S)-Abscisic acid OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C 0 1+ NA 287.12537712
GNPS2-PRIVATE-5b51ebd5b92b41e4b23830f1691a77d0 (S)-Abscisic acid OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C 0 1+ NA 229.12229512
GNPS2-PRIVATE-1fa932496a3445238ba76549a6ce5097 (S)-Abscisic acid OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C 0 1+ NA 529.27959424
GNPS2-PRIVATE-e4dab709f2b14d179442b46314be2c91 (S)-Abscisic acid OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C 0 1+ NA 303.09931712
GNPS2-PRIVATE-743ede030ddf4a0fbdccab3bbecfd504 (S)-Abscisic acid OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C 0 1+ NA 567.23547624
GNPS2-PRIVATE-aa1ef6aaaafa4f5abfca62fbf1b9cf45 (R)-Glabridin CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2 0 0+ NA 324.13615912
GNPS2-PRIVATE-5294053bffc04d669bcb58fe7cdf14e1 (R)-Glabridin CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2 0 1+ NA 325.14343512
GNPS2-PRIVATE-bb72aabfe4c348e6aa7a8e7145207d3c (-)-Matairesinol [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 0 0+ NA 358.14163842399995
GNPS2-PRIVATE-09f60d42fc5441e5a24797e845c6bc30 (-)-Matairesinol [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 0 1+ NA 359.14891442399994
GNPS2-PRIVATE-f14edc4016344a40b6f5376523ac9a4c (-)-Matairesinol [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 0 1+ NA 341.1377984239999
GNPS2-PRIVATE-23d3b4e7ea514b258973d7b9ad18b8c7 (-)-Matairesinol [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 0 1+ NA 381.130856424
GNPS2-PRIVATE-ba4a2524d4224246a8b8eaf82476ab9f (-)-Matairesinol [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 0 1+ NA 397.104796424
GNPS2-PRIVATE-45beeb94ed424642ac05b9723aa7cb5c (-)-Epigallocatechin-3-gallate OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 0 1+ NA 459.0921873959999
GNPS2-PRIVATE-6ca8a88c52e74e11864287765295ac59 (-)-Gossypol CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C 0 1+ NA 519.20134392
GNPS2-PRIVATE-74348408caeb41bfac4f678f0edaad1a (-)-Gossypol CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C 0 1+ NA 501.1902279199999
GNPS2-PRIVATE-45dd994da4204b8aa1de1a6fffbcc3e4 2-Hexenal CCCC=CC=O 0 1+ NA 197.15360588
GNPS2-PRIVATE-2ac0aeda2fa34ccd8fdb70273fb4660b 1-Furfurylpyrrole C(N1C=CC=C1)C1=CC=CO1 0 1+ NA 130.064573908
GNPS2-PRIVATE-1f6b6829ecb248aa83e5ced7142b64da 3-(Dimethylaminomethyl)indole CN(C)CC1=CNC2=CC=CC=C12 0 1+ NA 175.12297444799998
GNPS2-PRIVATE-2e3f6b76892a40b590736445f8d9e7f4 3-(Dimethylaminomethyl)indole CN(C)CC1=CNC2=CC=CC=C12 0 1+ NA 387.194554896
GNPS2-PRIVATE-6987b0226a3546e2b2040bca54777171 3,3',4'5-Tetrahydroxystilbene OC1=CC(\C=C\C2=CC(O)=C(O)C=C2)=CC(O)=C1 0 1+ NA 245.080834864
GNPS2-PRIVATE-5f44b4b1862f4330b26be3f936c3870c 3,3',4',7-Tetrahydroxyflavone COC1=CC=C(C=C1O)C1=C(O)C(=O)C2=CC=C(O)C=C2O1 0 1+ NA 265.049524104
GNPS2-PRIVATE-52768d4e217b4299a0977f1a16111a50 3-Indoleacetonitrile N#CCC1=CNC2=C1C=CC=C2 0 0+ NA 156.068748256
GNPS2-PRIVATE-bb8bcac752ba404fa0bd170dd233c0c0 3-Indoleacetonitrile N#CCC1=CNC2=C1C=CC=C2 0 1+ NA 313.144772512
GNPS2-PRIVATE-0230768962d64859850d1229c0f74026 3-Methylsulfinylpropyl isothiocyanate CS(=O)CCCN=C=S 0 1+ NA 164.019831908
GNPS2-PRIVATE-53f63cfd47cc4216b9b7256c7b1248d7 3-Methylsulfinylpropyl isothiocyanate CS(=O)CCCN=C=S 0 1+ NA 186.001773908
GNPS2-PRIVATE-3937be6f63dc48b49c7ff53e425ade64 7-Isopropyl-1,4-dimethylazulene CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1 0 1+ NA 198.140850576
GNPS2-PRIVATE-72592f13961d4e8a975d05d6b72ee2c7 7-Isopropyl-1,4-dimethylazulene CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1 0 0+ NA 435.244859152
GNPS2-PRIVATE-87705a85a36245c79715c8cd0fc01cfc 3-Indolebutyric acid OC(=O)CCCC1=CNC2=C1C=CC=C2 0 0+ NA 203.094628656
GNPS2-PRIVATE-defa58afaa4642bcb6c42f9006947d8c 3-Indolebutyric acid OC(=O)CCCC1=CNC2=C1C=CC=C2 0 1+ NA 204.101904656
GNPS2-PRIVATE-c955947acdff449cba8e809e950725e4 3-Indolebutyric acid OC(=O)CCCC1=CNC2=C1C=CC=C2 0 1+ NA 186.090788656
GNPS2-PRIVATE-7c901fbd73954453925160fb09c45934 5,7-Dihydroxyflavone OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 0 0+ NA 254.0579088
GNPS2-PRIVATE-4403847a82644bf6b69c60e1b1c40fa3 5,7-Dihydroxyflavone OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 0 1+ NA 255.0651848
GNPS2-PRIVATE-c63d50885fd44b79bbea0bfbb33691f1 6beta-Hydroxyasiatic acid [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O 0 1+ NA 487.3412492559999
GNPS2-PRIVATE-4985d4172fdf450a9a8d584c01893a29 6beta-Hydroxyasiatic acid [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O 0 1+ NA 527.3343072559999
GNPS2-PRIVATE-3d1f25545aac4c198084135f09dd5937 6beta-Hydroxyasiatic acid [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O 0 1+ NA 469.3312252559999
GNPS2-PRIVATE-0e7a6cc2db4642b4bd949eb3eb82d4eb 4,5-Di-O-caffeoylquinic acid O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O 0 0+ NA 516.1267762079999
GNPS2-PRIVATE-4a3589c5752b4f1499eeaf9499e1885b 4,5-Di-O-caffeoylquinic acid O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O 0 1+ NA 517.134052208
GNPS2-PRIVATE-13dd1b5f7ee84c1bb0f624fa9f51a448 4,5-Di-O-caffeoylquinic acid O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O 0 1+ NA 499.1229362079999
GNPS2-PRIVATE-66fa5c1fcb83486a943e4110f57abd27 4,5-Di-O-caffeoylquinic acid O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O 0 1+ NA 539.115994208
GNPS2-PRIVATE-fe4a847375874104a9ac01f04ea05101 Acetophenone CC(=O)C1=CC=CC=C1 0 1+ NA 121.064790876
GNPS2-PRIVATE-f30aee5d41e348c4bb1c8d7787023f36 Acetophenone CC(=O)C1=CC=CC=C1 0 0+ NA 103.053674876
GNPS2-PRIVATE-970c42cbe5834dacb7ff590f235a85ea Aspirin CC(=O)OC1=CC=CC=C1C(O)=O 0 1+ NA 163.038418736
GNPS2-PRIVATE-0b1d2b8dab4c4004b2fddacbb41cf829 beta-Elemene CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C 0 1+ NA 227.177018768
GNPS2-PRIVATE-5ce780d1bcee4c0298ac4baaa0a6144a Bergapten COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 0 0+ NA 216.042258736
GNPS2-PRIVATE-ecce461b6d944b65ad27b63aecf9e189 Bergapten COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 0 1+ NA 217.049534736
GNPS2-PRIVATE-4c4b32f5f77e44dd924430c1f9aaf07e Bergapten COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 0 0+ NA 433.091793472
GNPS2-PRIVATE-17cd8fc2ad314333a1aba07f75a3220f Apigenin OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 0 1+ NA 271.06009942
GNPS2-PRIVATE-2cff8bd9f55048d7ba76a7bffb705f44 Atropine CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 0 1+ NA 290.175069596
GNPS2-PRIVATE-c9e54a803073410ca79f632804172e91 Atropine CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 0 2+ NA 272.163953596
GNPS2-PRIVATE-48e39e0cc4ed47d7af8d2baece5f77a9 Boldine COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34 0 0+ NA 327.147058152
GNPS2-PRIVATE-edd2fb4a590649d0b51382c166357f6c Boldine COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34 0 1+ NA 328.154334152
GNPS2-PRIVATE-051b856271c04a7fb92bd323f1c45d5b alpha-Mangostin COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C 0 0+ NA 410.172938552
GNPS2-PRIVATE-c46a10fc68ce4570864dc5179a6017c3 alpha-Mangostin COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C 0 1+ NA 411.180214552
GNPS2-PRIVATE-022f6cad2e11404690401de4c4790e22 Baicalin O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O 0 1+ NA 446.0849113959999
GNPS2-PRIVATE-ede81497dfbe45d39a2eb4d4836f1125 Baicalin O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O 0 1+ NA 447.0921873959999
GNPS2-PRIVATE-f33e644c208643fe83faaae5340b3b69 Baicalin O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O 0 1+ NA 915.1590407919998
GNPS2-PRIVATE-8a0af0a02d5e4397a33f9640050a107d Baicalin O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O 0 1+ NA 469.0741293959999
GNPS2-PRIVATE-c74655246d924f168cc572d97bb594f7 Agnuside OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O 0 1+ NA 466.1475116519999
GNPS2-PRIVATE-cff31941d54b4dc59b046d59f21065e4 Agnuside OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O 0 1+ NA 449.1436716519999
GNPS2-PRIVATE-813c576ab358418a91af49c70a791d90 Agnuside OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O 0 1+ NA 955.2842413039998
GNPS2-PRIVATE-b7ba9369b23d402eb16ebd537beeea63 Agnuside OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O 0 1+ NA 489.1367296519999
GNPS2-PRIVATE-b6d7fb6a537843cbb0b8e0ab53071c5e Agnuside OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O 0 0+ NA 431.1336476519999
GNPS2-PRIVATE-90b4b9c040b64256b34ac99d13e6e9e7 Agnuside OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O 0 1+ NA 505.1106696519999
GNPS2-PRIVATE-34279731d1b04df5868bf687737c150a Cinnamyl alcohol OCC=CC1=CC=CC=C1 0 0+ NA 135.08044094
GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2 Di-2-propenyl disulfide, 9CI C=CCSSCC=C 0 1+ NA 184.98555032
GNPS2-PRIVATE-2c9df879df004599b12b702cc7a3d859 Camphor [H][C@@]12CC[C@@](C)(C(=O)C1)C2(C)C 0 0+ NA 153.127391132
GNPS2-PRIVATE-c24681e7e59d413d8ff4b3622e7c8709 Cassiastearoptene COC1=CC=CC=C1\C=C\C=O 0 1+ NA 163.07535556
GNPS2-PRIVATE-97bb967f22db4b208a2dc3b8e21c1e50 Biochanin A COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O 0 0+ NA 284.068473484
GNPS2-PRIVATE-7d81eedd7ee845d6a859f20190c589bb Biochanin A COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O 0 1+ NA 285.075749484
GNPS2-PRIVATE-959002d1e8cf4a21a48cb541ec6ccceb Biochanin A COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O 0 1+ NA 591.126164968
GNPS2-PRIVATE-c3f132368f834fa8891bc2469691da7c Biochanin A COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O 0 0+ NA 307.057691484
GNPS2-PRIVATE-7d27445b75154ec1ad6d2c026e9a0480 Capsaicin COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 0 1+ NA 306.206369724
GNPS2-PRIVATE-9f6260921ae442d39ed2a1cf9dad318e Capsaicin COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 0 1+ NA 633.3874054480001
GNPS2-PRIVATE-b1b40baf83324f3b91eb7b1b7c2b0481 Capsaicin COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 0 1+ NA 328.188311724
GNPS2-PRIVATE-1fe372f8b6464ec7a8afd5bd9ed0e990 Capsaicin COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 0 1+ NA 611.4054634480001
GNPS2-PRIVATE-3fab8ccca8174442a511eb1320db8f64 Capsaicin COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 0 0+ NA 344.16225172400004
GNPS2-PRIVATE-3f7bdcecbc6f424fbf3dc5975ab432e5 Bilobalide [H][C@]12C[C@@](O)(C(C)(C)C)[C@]34[C@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2 0 1+ NA 327.10744353599995
GNPS2-PRIVATE-f550ae7879bc482f9db21e1dc46c9bca Bilobalide [H][C@]12C[C@@](O)(C(C)(C)C)[C@]34[C@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2 0 1+ NA 675.189553072
GNPS2-PRIVATE-0556796b8674432eb6fecdfac616aa65 Chlorogenic acid O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O 0 0+ NA 354.09508215599993
GNPS2-PRIVATE-0090e40d620e4c6893604fe5c768993f Chlorogenic acid O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O 0 1+ NA 355.1023581559999
GNPS2-PRIVATE-cbb322c9551a482d90b33eb9d84e0bbb Chlorogenic acid O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O 0 1+ NA 731.1793823119999
GNPS2-PRIVATE-0d4e880b7b6a4384bb053c40120634ff Chlorogenic acid O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O 0 1+ NA 377.0843001559999
GNPS2-PRIVATE-0a0b65d457e14b2aabfb28d22c17c3c7 Arctigenin COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC 0 0+ NA 372.157288488
GNPS2-PRIVATE-d2c9e9ec1c6443a3a1239b277af54b55 Arctigenin COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC 0 1+ NA 373.164564488
GNPS2-PRIVATE-1fa102b1ed7e43c2b27d78df8c069053 Arctigenin COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC 0 1+ NA 355.1534484879999
GNPS2-PRIVATE-f6bd7d89472d47c99b885042c272f108 Arctigenin COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC 0 1+ NA 767.303794976
GNPS2-PRIVATE-f95889c246d84ca28889c7b072d72052 Arctigenin COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC 0 1+ NA 395.146506488
GNPS2-PRIVATE-ca618bd331384b7e862af582deebc502 Arctigenin COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC 0 0+ NA 337.14342448799994
GNPS2-PRIVATE-3d63bd8b41dd4e7c8a0a237445784a8b Arctigenin COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC 0 1+ NA 411.120446488
GNPS2-PRIVATE-99f1bea92d6f40d9b4cf3ddb7aeb94b5 Corilagin O[C@@H]1[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2 0 1+ NA 657.069831864
GNPS2-PRIVATE-0e506802643f431ca57f3aed41c1e4ed Coumarin O=C1OC2=CC=CC=C2C=C1 0 1+ NA 147.044055432
GNPS2-PRIVATE-747de01a79524c0f843ee590c6dea220 delta-Decalactone CCCCCC1CCCC(=O)O1 0 1+ NA 171.137955816
GNPS2-PRIVATE-2dd1c08faff14fe19556df147291f03a delta-Decalactone CCCCCC1CCCC(=O)O1 0 1+ NA 153.126839816
GNPS2-PRIVATE-e7998d59d70849fc89e40a4346c08bb0 delta-Decalactone CCCCCC1CCCC(=O)O1 0 1+ NA 341.268635632
GNPS2-PRIVATE-b7259969b3594a98a9e24a88df34696c Curcumol CC(C)C1CC23OC1(O)CC(=C)C2CCC3C 0 1+ NA 219.173790008
GNPS2-PRIVATE-f416d799a01e483c95b1b009d088e188 Daidzein OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 0 0+ NA 254.0579088
GNPS2-PRIVATE-39aa70d769f540ba8f123e9b47bc962a Daidzein OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 0 1+ NA 255.0651848
GNPS2-PRIVATE-459f22d29820486d8fb838f67ae501bd Daidzein OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 0 1+ NA 531.1050356000001
GNPS2-PRIVATE-3467de561f6b4e6587960bb355963fa3 Daidzein OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 0 0+ NA 277.0471268
GNPS2-PRIVATE-bffc60e667bf4842ad2a128f0e619b7e Daidzein OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 0 1+ NA 293.0210668
GNPS2-PRIVATE-4d13a5b1650b4513b6d7a9953aedc1e4 Dihydrocapsaicin COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 0 1+ NA 308.222019788
GNPS2-PRIVATE-7bbbec1cc17242f6a1866392b4a8a942 Dihydrocapsaicin COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 0 1+ NA 637.4187055760001
GNPS2-PRIVATE-ae97d51c9a094a7dafb148b0e0afc5dc Dihydrocapsaicin COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 0 1+ NA 330.203961788
GNPS2-PRIVATE-d67a34aecea8448d8232509aa912bae9 Dihydrocapsaicin COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 0 1+ NA 615.4367635760001
GNPS2-PRIVATE-31df540290f845e1815559d305e70183 Cryptochlorogenic acid O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O 0 0+ NA 354.09508215599993
GNPS2-PRIVATE-fe311167887f49509dfa5bb1db04246f Cryptochlorogenic acid O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O 0 1+ NA 355.1023581559999
GNPS2-PRIVATE-b77589e071394a1c8516c80344e6405d Cryptochlorogenic acid O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O 0 1+ NA 377.0843001559999
GNPS2-PRIVATE-7a1725f8d940447697a2beb26631533d Curcumin COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O 0 0+ NA 368.12598836
GNPS2-PRIVATE-babe834d488444cdb0b974ce40d9cf7b Curcumin COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O 0 1+ NA 369.13326436
GNPS2-PRIVATE-67af94580b8f47dd8362a7340aa56c8b Curcumin COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O 0 1+ NA 759.24119472
GNPS2-PRIVATE-5e67be9f0ce34a6096519466e9f19035 Curcumin COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O 0 1+ NA 391.11520636
GNPS2-PRIVATE-ffa72d44372943b9bfbefe19b0ff481c Curcumin COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O 0 1+ NA 407.08914636
GNPS2-PRIVATE-5b32380160ee4ad9a3df59d0c6e0aa52 Daidzin OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 417.1180082199999
GNPS2-PRIVATE-10fc976c7ba649c39a427c07ba96e19c Daidzin OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 855.2106824399999
GNPS2-PRIVATE-b269c29f59234b68a6a41e4a15fa438c Daidzin OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 439.0999502199999
GNPS2-PRIVATE-baec9f8ef929411e82b8599366d6013f Daidzin OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 0+ NA 381.0968682199999
GNPS2-PRIVATE-d9a1915827a14ee892eaf79760a30f1f Daidzin OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 833.2287404399999
GNPS2-PRIVATE-43c3273bdf6f45ad8433ecda6b6583ca Daidzin OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 455.07389022
GNPS2-PRIVATE-d4e99fdbe3da4694939185d95c764f76 Benzyl isothiocyanate S=C=NCC1=CC=CC=C1 0 0+ NA 187.993078224
GNPS2-PRIVATE-9c5d34c36de5437b80d3902abaf10ac9 Flavone O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 0 0+ NA 222.06807956
GNPS2-PRIVATE-f86be237a39b4c3bbd52c9da0e0ec375 Flavone O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 0 1+ NA 223.07535556
GNPS2-PRIVATE-6b3f77f80bb947f99935277aa371044b Flavone O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 0 0+ NA 245.05729756
GNPS2-PRIVATE-92b215018bfc407aaf56e8e6f2967e6c Flavone O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 0 1+ NA 445.14343512
GNPS2-PRIVATE-16da4e0a62c94134acf336ef6980f44d Costunolide C\C1=C\CC\C(C)=C/C2OC(=O)C(=C)C2CC1 0 1+ NA 233.15360588
GNPS2-PRIVATE-c7172cf0dcf3458ba00a7abac2a1e409 Costunolide C\C1=C\CC\C(C)=C/C2OC(=O)C(=C)C2CC1 0 1+ NA 215.14248988
GNPS2-PRIVATE-f699b04b65b544d4aacf24cddf2aaa7e Emodin CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O 0 1+ NA 271.06009942
GNPS2-PRIVATE-4454cc5f17244ffa9e202fe8a19d7006 gamma-Glutamylphenylalanine N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O 0 1+ NA 295.128847676
GNPS2-PRIVATE-024dcc292cdf49b59d9bcdaf8f9b3635 gamma-Glutamylphenylalanine N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O 0 0+ NA 317.110789676
GNPS2-PRIVATE-872b44518b894f909f4f9c17d56a10ae gamma-Glutamylphenylalanine N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O 0 1+ NA 589.250419352
GNPS2-PRIVATE-a0439897f3ab4207870dbd616c87c3cc gamma-Glutamylphenylalanine N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O 0 0+ NA 333.084729676
GNPS2-PRIVATE-3c2714bc1612488eba5b8eb2de701763 Diosmetin COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O 0 0+ NA 300.063388104
GNPS2-PRIVATE-b65021c42ff44646aa9100987fbde5e9 Diosmetin COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O 0 1+ NA 301.070664104
GNPS2-PRIVATE-389febd71bda4047baf0b1f9179d30dc Diosmetin COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O 0 1+ NA 623.1159942080001
GNPS2-PRIVATE-d6a9bb66a4324a6987c0e87a307b73e7 Diosmetin COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O 0 0+ NA 323.052606104
GNPS2-PRIVATE-5de94f6eeced48608ae58ce92421546f Diosgenin CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 0 1+ NA 415.320671204
GNPS2-PRIVATE-490eb24cde55434b9fed8d62d1576a9e Diosgenin CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 0 1+ NA 397.30955520399993
GNPS2-PRIVATE-a4646909104f4fb984221d7be10f177d Diosgenin CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 0 1+ NA 379.299531204
GNPS2-PRIVATE-0aa1d2e974ab4d539fe9748ca0dc2b84 Ganoderic acid A CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O 0 1+ NA 517.315979748
GNPS2-PRIVATE-09435cf4ecc847caa71cae7f9de2506f Ganoderic acid A CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O 0 1+ NA 499.304863748
GNPS2-PRIVATE-14861989cee44644a7059606036ec0e9 Ganoderic acid A CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O 0 0+ NA 539.297921748
GNPS2-PRIVATE-2f4c96e689cd4c1d85b245d57e0d044f Ganoderic acid A CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O 0 1+ NA 481.294839748
GNPS2-PRIVATE-49b533aff68f418492102895df6800e5 Ganoderic acid A CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O 0 1+ NA 555.271861748
GNPS2-PRIVATE-ac500022bd14420f86cb5175a2ad2b15 Indole-3-carbinol OCC1=CNC2=CC=CC=C12 0 1+ NA 147.068413908
GNPS2-PRIVATE-2160e403aa7f4d7aa53663bd9023b8ad Indole-3-carbinol OCC1=CNC2=CC=CC=C12 0 0+ NA 130.064573908
GNPS2-PRIVATE-5d917ffb5017458982c31944776f2ffc Hydroxytyrosol OCCC1=CC=C(O)C(O)=C1 0 1+ NA 137.05915418
GNPS2-PRIVATE-f993797d270649bfb41ddee82c72f2a0 m-Coumaric acid OC(=O)\C=C\C1=CC(O)=CC=C1 0 0+ NA 165.054620116
GNPS2-PRIVATE-6e9438664ab943dc863f3cd581b8bc45 m-Coumaric acid OC(=O)\C=C\C1=CC(O)=CC=C1 0 1+ NA 147.043504116
GNPS2-PRIVATE-02872b5561b84123b894891a074c5142 Harmaline COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1 0 0+ NA 214.110613068
GNPS2-PRIVATE-67e56220f356474296e6004a2c82ebd3 Harmaline COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1 0 1+ NA 215.117889068
GNPS2-PRIVATE-1e4c58572ced46089449cb0090215550 Imperatorin CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 0 1+ NA 271.096484928
GNPS2-PRIVATE-061c042ef84a40cc8f2a3be601d9d0d2 Imperatorin CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 0 1+ NA 563.1676358560001
GNPS2-PRIVATE-8f144c5eb9554d78ae43823ea3c7b9c3 Imperatorin CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 0 1+ NA 293.078426928
GNPS2-PRIVATE-d4a3a46296f04234aeb124d8f2ae58a7 Imperatorin CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 0 1+ NA 309.052366928
GNPS2-PRIVATE-adbf84d845354fbb9d289cfdb6a2f5c7 Imperatorin CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 0 1+ NA 579.141575856
GNPS2-PRIVATE-4725a1c1c6c447dab3003dd9e2c1220d Gingerol CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 0 0+ NA 294.183109312
GNPS2-PRIVATE-1523f53bb0314c15b7fda61581ee9545 Gingerol CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 0 1+ NA 277.179269312
GNPS2-PRIVATE-82cf918542154ce29e8664cc8dd7b4c0 Gingerol CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 0 1+ NA 317.172327312
GNPS2-PRIVATE-54345af98dbb4aecbc754669e36a3c3a Gingerol CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 0 1+ NA 259.169245312
GNPS2-PRIVATE-633fdf3add4b4562bb266f648a69584a Gingerol CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 0 1+ NA 333.146267312
GNPS2-PRIVATE-c5efed3e8d974c9cbec91f42e025cf08 Glycyrrhetinic acid CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O 0 1+ NA 471.3468859519999
GNPS2-PRIVATE-99e22e088be04ead9d997c6632a78b96 Glycyrrhetinic acid CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O 0 1+ NA 453.3357699519999
GNPS2-PRIVATE-ab6fdd86559446668281bd17054ee4de Glycyrrhetinic acid CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O 0 1+ NA 963.668437904
GNPS2-PRIVATE-b18755507f60417ab7a7345c40df1e52 Glycyrrhetinic acid CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O 0 0+ NA 493.3288279519999
GNPS2-PRIVATE-4fb7508737b046209c8db8f33c9498b9 Glycyrrhetinic acid CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O 0 1+ NA 941.686495904
GNPS2-PRIVATE-4584c156cfd34764bc05906e2ad61868 Hesperetin 7-neohesperidoside COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 0 1+ NA 610.1897703879999
GNPS2-PRIVATE-96308277eebc4d1faba242ebc59675a9 Hesperetin 7-neohesperidoside COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 0 1+ NA 611.197046388
GNPS2-PRIVATE-592b3eacef01472da6d12956c806c068 Hesperetin 7-neohesperidoside COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 0 1+ NA 593.185930388
GNPS2-PRIVATE-e08d991cba364354bb700d084764c44c Hesperetin 7-neohesperidoside COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 0 1+ NA 633.178988388
GNPS2-PRIVATE-03a7768448db4674ac0aa9a3bc1084d7 Hesperetin 7-neohesperidoside COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 0 1+ NA 649.152928388
GNPS2-PRIVATE-6dd479ab19194eddb1b6c97a20dee02a Methyl cinnamate COC(=O)\C=C/C1=CC=CC=C1 0 0+ NA 163.07535556
GNPS2-PRIVATE-812f9f9e99344bb8a7e482f7e7beaabe Menadione CC1=CC(=O)C2=CC=CC=C2C1=O 0 1+ NA 367.094076992
GNPS2-PRIVATE-2089b1c80ebe4e6ab2bdf2c268947903 Menadione CC1=CC(=O)C2=CC=CC=C2C1=O 0 1+ NA 345.112134992
GNPS2-PRIVATE-30d6eb1996e6486987b9320988cf5002 Menadione CC1=CC(=O)C2=CC=CC=C2C1=O 0 1+ NA 383.068016992
GNPS2-PRIVATE-143ba05c5d9d4903a641944cd37a01bc Isoliquiritigenin OC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O)C=C2)C=C1 0 1+ NA 257.080834864
GNPS2-PRIVATE-5290e5bd76e34529be77db720ce080fb L-N-(1H-Indol-3-ylacetyl)aspartic acid OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O 0 0+ NA 290.090271548
GNPS2-PRIVATE-2d0f4e93b33840f7a653f5b4268a1129 L-N-(1H-Indol-3-ylacetyl)aspartic acid OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O 0 1+ NA 291.097547548
GNPS2-PRIVATE-0fd8a5cfd33746d7b8b9a080c0e86a46 L-N-(1H-Indol-3-ylacetyl)aspartic acid OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O 0 1+ NA 273.08643154799995
GNPS2-PRIVATE-191310e85725409095ee285789c0535d L-N-(1H-Indol-3-ylacetyl)aspartic acid OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O 0 1+ NA 603.169761096
GNPS2-PRIVATE-eb0467277b4449b48effe27d4b68949d L-N-(1H-Indol-3-ylacetyl)aspartic acid OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O 0 1+ NA 313.079489548
GNPS2-PRIVATE-c4ae0e1bd8534e71bd0f04dd722927d8 L-N-(1H-Indol-3-ylacetyl)aspartic acid OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O 0 1+ NA 581.187819096
GNPS2-PRIVATE-ae625be3614f4f619d2afaf44bb197df L-N-(1H-Indol-3-ylacetyl)aspartic acid OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O 0 1+ NA 329.053429548
GNPS2-PRIVATE-a1da77ce544b4b569cf9e811f6ef5cd4 L-N-(1H-Indol-3-ylacetyl)aspartic acid OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O 0 1+ NA 619.143701096
GNPS2-PRIVATE-419234054e7c450e98b4de49f9219c30 Hesperetin COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 0 0+ NA 302.079038168
GNPS2-PRIVATE-85d66f2fcb954b7e997f32cfc555113c Hesperetin COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 0 1+ NA 303.086314168
GNPS2-PRIVATE-c3e06e00de3f48faafdd6811cf79c588 Isoxanthohumol B COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1 0 1+ NA 371.148914424
GNPS2-PRIVATE-6ee1ddd2ba5848ab9dd030a0d498794f Isoxanthohumol B COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1 0 1+ NA 393.130856424
GNPS2-PRIVATE-12d84b1fb4b2454482073c13f8855b89 Luteolin-7-glucoside OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 0+ NA 448.1005614599999
GNPS2-PRIVATE-b11bc34f8db04e669adecf2687ca8b5c Luteolin-7-glucoside OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 449.1078374599999
GNPS2-PRIVATE-46e627cafdc14d33beb863a2b5e15ee8 Luteolin-7-glucoside OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 897.2083989199998
GNPS2-PRIVATE-774f6a801f9f4a46b5d36b32100581ae Limonin CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1 0 1+ NA 471.2013439199999
GNPS2-PRIVATE-dd0bbc6a360a49c0aa9af590b1e3570b Limonin CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1 0 1+ NA 493.1832859199999
GNPS2-PRIVATE-1b8a2ec059aa46699b6840848f795056 Madecassoside CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O 0 1+ NA 957.5048048960005
GNPS2-PRIVATE-db96b06ee9304953bd29f8a1f3b80c89 Madecassoside CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O 0 1+ NA 997.4978628960004
GNPS2-PRIVATE-db65a2f404814cd698323e46c1ec5d85 Nornicotine C1CNC(C1)C1=CC=CN=C1 0 1+ NA 149.10732438399998
GNPS2-PRIVATE-1d03ff1d9ddc436bbaef058295b52266 Methylparaben COC(=O)C1=CC=C(O)C=C1 0 1+ NA 152.047344116
GNPS2-PRIVATE-0637f8e4d45b4b51a6c630554f0a6ba7 Methylparaben COC(=O)C1=CC=C(O)C=C1 0 0+ NA 153.054620116
GNPS2-PRIVATE-b1f6581efa5341769c40e6c692d2f1fd Methyleugenol COC1=C(OC)C=C(CC=C)C=C1 0 1+ NA 179.106655688
GNPS2-PRIVATE-c2702702a670450782033edd74f05d96 Methyleugenol COC1=C(OC)C=C(CC=C)C=C1 0 0+ NA 161.095539688
GNPS2-PRIVATE-bfbd1faf7834477e8e2d8d02b8247707 Methyl Jasmonate CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O 0 1+ NA 225.1485205
GNPS2-PRIVATE-f184cc07763b457b8ee6a3a1a5ebf5a1 Norizalpinin OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1 0 0+ NA 270.05282342000004
GNPS2-PRIVATE-ac8c2b030d3e4981bb9d5b2bfd747fbc Norizalpinin OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1 0 1+ NA 271.06009942000003
GNPS2-PRIVATE-54832ab5f4e74dbe921743cf23758157 Kaempferol OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O 0 0+ NA 286.04773804
GNPS2-PRIVATE-3f5cce293cb0445e854abf04db535236 Kaempferol OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O 0 1+ NA 287.05501404
GNPS2-PRIVATE-76e7a137ed504ab590f3413e8a9674dd Myricetin OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1 0 1+ NA 319.04484327999995
GNPS2-PRIVATE-d7a2006ee7704ca5b4a8f5058c4d9f4e Neochlorogenic acid OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O 0 0+ NA 354.09508215599993
GNPS2-PRIVATE-daea0f03a4444a0584cdff3273f18c3a Neochlorogenic acid OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O 0 1+ NA 355.1023581559999
GNPS2-PRIVATE-297c07ce908e4d5985f9efcb7b491e97 Neochlorogenic acid OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O 0 1+ NA 377.0843001559999
GNPS2-PRIVATE-f510067acb3f44428a6e52b24d7263a7 Nobiletin COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC 0 1+ NA 403.138743664
GNPS2-PRIVATE-c33b47d3e334421e877726260a1ded36 Nobiletin COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC 0 1+ NA 827.252153328
GNPS2-PRIVATE-61aa29f683b847379d1c710058aad8a5 Nobiletin COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC 0 1+ NA 425.120685664
GNPS2-PRIVATE-e3dcb4b532934531a5d8303ede37b479 Nobiletin COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC 0 1+ NA 441.094625664
GNPS2-PRIVATE-bf92759f5a5f4a4f862e9a6b810bc99b Nobiletin COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC 0 0+ NA 843.2260933279999
GNPS2-PRIVATE-69c6c29accb640b09d8b26a5f042d0e0 Oleanolic acid CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O 0 1+ NA 457.367621396
GNPS2-PRIVATE-62270064613749d0a0780a6f64853378 Oleanolic acid CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O 0 1+ NA 439.35650539599993
GNPS2-PRIVATE-ac8dc09cc04944cd98840585478626d3 Oleuropein [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC 0 1+ NA 541.1915670839999
GNPS2-PRIVATE-8bcf60beb3674c23aa2924282d853fb0 Oleuropein [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC 0 1+ NA 523.1804510839999
GNPS2-PRIVATE-4e729ec8c5c94c188679085e2252a40f Oleuropein [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC 0 1+ NA 563.1735090839999
GNPS2-PRIVATE-2e4fd2aea0b541a6a4ef95055955fb54 Oleuropein [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC 0 1+ NA 579.1474490839998
GNPS2-PRIVATE-9d4db53f5ec344558b87e55106898962 Pyrogallol [H]OC1=CC=CC(O[H])=C1O[H] 0 1+ NA 127.038970052
GNPS2-PRIVATE-44fea6bbdfb74d4d861ef8f35b8a9be0 Sphingosine CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO 0 1+ NA 300.289705424
GNPS2-PRIVATE-1e2c7e47549249a8aa610fd7ee45b44b Sphingosine CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO 0 1+ NA 282.278589424
GNPS2-PRIVATE-4589c32070014b339b103572656d71af Sphingosine CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO 0 1+ NA 322.271647424
GNPS2-PRIVATE-777d96e6fc114a5884bf5a89f521f426 Phthalic acid OC(=O)C1=CC=CC=C1C(O)=O 0 0+ NA 167.033884672
GNPS2-PRIVATE-59edab051a634cc29b63e30156c48199 Phthalic acid OC(=O)C1=CC=CC=C1C(O)=O 0 1+ NA 149.022768672
GNPS2-PRIVATE-e49ffa974ed1449aa60d9e8be2aad57a Resveratrol OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1 0 1+ NA 228.078644244
GNPS2-PRIVATE-d1add538510e48d99b79dc62cd84d69b Resveratrol OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1 0 1+ NA 229.085920244
GNPS2-PRIVATE-98bd2e9bb1cb478ab2240ff8ca02a833 Piperine O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 0 0+ NA 285.136493468
GNPS2-PRIVATE-cfabf6f72a7c4b5394b6d2a82612d725 Piperine O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 0 1+ NA 286.143769468
GNPS2-PRIVATE-203d77a02a204da085547643fcb16f2b Piperine O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 0 1+ NA 593.2622049360001
GNPS2-PRIVATE-eb34c3bef8664f98ae5886935b21b915 Piperine O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 0 1+ NA 308.125711468
GNPS2-PRIVATE-66da8f5011fb4226a6c17c89075ced75 Piperine O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 0 1+ NA 571.2802629360001
GNPS2-PRIVATE-d3f5c80da10c4298a069373c2adf6250 Piperine O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 0 0+ NA 324.09965146800005
GNPS2-PRIVATE-76aa450d364b4b538273ba355b4900d9 Quinine [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12 0 1+ NA 325.191054008
GNPS2-PRIVATE-dacc982f0fb8429dbfbb92534f687c83 Quinine [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12 0 0+ NA 649.374832016
GNPS2-PRIVATE-ea51a1ad135b4ce285c4e9d4b51c95f5 Puerarin OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 0 1+ NA 417.1180082199999
GNPS2-PRIVATE-724c52f47a7449a999c805f931bcb749 Puerarin OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 0 1+ NA 855.2106824399999
GNPS2-PRIVATE-2b511a6cd6494f6eb854827649f25503 Puerarin OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 0 1+ NA 439.0999502199999
GNPS2-PRIVATE-a7a730f45b0e4b089c2281d8f1d002f4 Puerarin OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 0 1+ NA 833.2287404399999
GNPS2-PRIVATE-c998cf3db1e141348504c721669ee682 Puerarin OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 0 1+ NA 455.07389022
GNPS2-PRIVATE-e379c60c4ac744f68a406a9911ab0a30 Quercitrin C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O 0 1+ NA 449.1078374599999
GNPS2-PRIVATE-7e706bbb156345178d9085be327d9f4b Quercitrin C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O 0 1+ NA 919.1903409199998
GNPS2-PRIVATE-402ba41d31f842a496e274261e72df81 Quercitrin C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O 0 1+ NA 471.0897794599999
GNPS2-PRIVATE-5e99803c94304a9eae4ab6e1dfdbfd56 Quercitrin C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O 0 1+ NA 487.0637194599999
GNPS2-PRIVATE-029dc9cca17649d28634244bd3e84f34 Quercetin 3-O-glucuronide OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O 0 1+ NA 479.0820166359998
GNPS2-PRIVATE-88fbe96e7bc443178f4a3f0350ddf229 Rutin CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 0 1+ NA 611.1606608800001
GNPS2-PRIVATE-61ff05ddfcd14e459ad894d042fc52fe Rutin CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O 0 1+ NA 633.1426028800001
GNPS2-PRIVATE-649ac12a505043c2b853438d75d9594c Terpinolene CC(C)=C1CCC(C)=CC1 0 1+ NA 273.257677024
GNPS2-PRIVATE-8bcde2c4cc38472da0f881324e14c72c p-Octopamine NC[C@H](O)C1=CC=C(O)C=C1 0 0+ NA 154.086254592
GNPS2-PRIVATE-805ffbf77f19477798a33b92dc4830f6 p-Octopamine NC[C@H](O)C1=CC=C(O)C=C1 0 1+ NA 136.075138592
GNPS2-PRIVATE-8a925c31d82a420db11c341638d69e73 p-Octopamine NC[C@H](O)C1=CC=C(O)C=C1 0 0+ NA 192.042136592
GNPS2-PRIVATE-b6c10f4bcd044e979670eef2767a0a5a Sulforaphane CS(=O)CCCCN=C=S 0 1+ NA 178.035481972
GNPS2-PRIVATE-192c90f7b31e47039a63e7ebdbbcd9c2 Sulforaphane CS(=O)CCCCN=C=S 0 0+ NA 377.045629944
GNPS2-PRIVATE-af8ac2759e4e4182b6ec8b50ebc6fff5 Sulforaphane CS(=O)CCCCN=C=S 0 0+ NA 200.017423972
GNPS2-PRIVATE-5b46855abd844ff6b52ca6bebda6bb5e Sulforaphane CS(=O)CCCCN=C=S 0 1+ NA 355.063687944
GNPS2-PRIVATE-512b3b3e148a4a838ce7e0c038d0fcc0 Sulforaphane CS(=O)CCCCN=C=S 0 0+ NA 215.991363972
GNPS2-PRIVATE-deb58aa8caf848e2aed37b8dde9334c4 Scopoletin COC1=C(O)C=C2OC(=O)C=CC2=C1 0 0+ NA 192.042258736
GNPS2-PRIVATE-edb76803d943499695f61c545fcb8231 Scopoletin COC1=C(O)C=C2OC(=O)C=CC2=C1 0 1+ NA 193.049534736
GNPS2-PRIVATE-299fe5d2c52a4857ac4f1be12d522230 Scopoletin COC1=C(O)C=C2OC(=O)C=CC2=C1 0 1+ NA 215.031476736
GNPS2-PRIVATE-dfe1cc8ef4ba437680f9e64c7ebd55f7 Scoparone COC1=C(OC)C=C2C=CC(=O)OC2=C1 0 0+ NA 206.0579088
GNPS2-PRIVATE-3c3b8c23cdd04369a3a0f99daff384a8 Scoparone COC1=C(OC)C=C2C=CC(=O)OC2=C1 0 1+ NA 207.0651848
GNPS2-PRIVATE-b6f61d97684947d9ad4036da0588ea6c Scoparone COC1=C(OC)C=C2C=CC(=O)OC2=C1 0 0+ NA 229.0471268
GNPS2-PRIVATE-09660e1c7a7b488abd61c1569def9f07 trans-Nerolidol CC(C)=CCCC(C)=CCCC(C)(O)C=C 0 1+ NA 205.194525452
GNPS2-PRIVATE-6d8bb29fd6954984a5d52abbbebe3d2d Sclareol CC(O)(CCC1C(C)(O)CCC2C(C)(C)CCCC12C)C=C 0 1+ NA 273.257666392
GNPS2-PRIVATE-c84dc9145fe24d9a948499e03c678d4e Silibinin COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O 0 0+ NA 482.1212969039999
GNPS2-PRIVATE-8a02d3fe15f649a98a702748c257bde4 Silibinin COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O 0 0+ NA 483.1285729039999
GNPS2-PRIVATE-22d4877bdb0443078ec9881937f0022f Silibinin COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O 0 1+ NA 505.1105149039999
GNPS2-PRIVATE-73c4f964ac6d42ef98c7e049b1b1e418 Theaflavin O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 0 0+ NA 564.1267762079999
GNPS2-PRIVATE-9b64eec47fd24da29160c0af123d252d Theaflavin O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 0 1+ NA 565.134052208
GNPS2-PRIVATE-0ca744c4bbcc46d586584b4dd8faabf3 Theaflavin O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 0 1+ NA 547.1229362079999
GNPS2-PRIVATE-9bffcf361c9645a59004f26691903f88 Theaflavin O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 0 1+ NA 587.115994208
GNPS2-PRIVATE-29d58676e07348bd866a30fc7dcc0d97 Secoisolariciresinol diglucoside COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O 0 1+ NA 687.285861392
GNPS2-PRIVATE-b6732f67f9c24c789c27a3a0af8adf98 Secoisolariciresinol diglucoside COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O 0 1+ NA 709.267803392
GNPS2-PRIVATE-8230586c758944ee9aa5144b48ba452a Secoisolariciresinol diglucoside COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O 0 1+ NA 725.241743392
GNPS2-PRIVATE-c6b5e5e88eb04d29b58d42150a40169e Umbelliferone OC1=CC2=C(C=C1)C=CC(=O)O2 0 0+ NA 162.031694052
GNPS2-PRIVATE-e758932b49034397986924437bf8054e Umbelliferone OC1=CC2=C(C=C1)C=CC(=O)O2 0 1+ NA 163.038970052
GNPS2-PRIVATE-9844c1053f3d4395a8c8606baa865888 β-Caryophyllene [H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C 0 1+ NA 227.177018768
GNPS2-PRIVATE-ac81a42b78d0431fa6707d2fa1e12b49 Dihydrogenistein OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O 0 1+ NA 273.075749484
GNPS2-PRIVATE-73f64faf0c1d446bb2bb9e45511b2724 Retinal C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O 0 0+ NA 285.221291516
GNPS2-PRIVATE-7b697106e4e1499e89064438d511bc58 Luteolin OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1 0 0+ NA 286.04773804
GNPS2-PRIVATE-5dd6dfeacd214ec7802193cab547dbd2 Luteolin OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1 0 1+ NA 287.05501404
GNPS2-PRIVATE-17f752a7e7eb4916930e974a7d392f61 Ginkgolide A CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O 0 1+ NA 409.1493083479999
GNPS2-PRIVATE-53f239a7f8e04b0e90ead1a4f0623846 Ginkgolide A CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O 0 1+ NA 839.2732826959998
GNPS2-PRIVATE-61140b5702f34187a681f3708f22b138 Ginkgolide A CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O 0 1+ NA 431.1312503479999
GNPS2-PRIVATE-c17cd225be0741d8a367bf0b9610b34f Ginkgolide A CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O 0 1+ NA 447.1051903479999
GNPS2-PRIVATE-8bafee8a85354294a2b6f001e5ca88a4 Ginkgolide B CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O 0 0+ NA 425.14422296799984
GNPS2-PRIVATE-5449061a7876470f97ac89d5e8e02670 Ginkgolide B CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O 0 1+ NA 871.2631119359997
GNPS2-PRIVATE-573b5f7b53bc414b800490420a581b85 Ginkgolide B CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O 0 0+ NA 447.12616496799984
GNPS2-PRIVATE-44e93bc1173a45d1aedd514f4023a05a Ginkgolide C CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O 0 1+ NA 441.1391375879999
GNPS2-PRIVATE-0272148e57be455cba57c2e19d1585b4 Ginkgolide C CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O 0 1+ NA 903.252941176
GNPS2-PRIVATE-88f1b4cb74e045b5b775ebf85407aea7 Ginkgolide C CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O 0 1+ NA 463.12107958799993
GNPS2-PRIVATE-e4b53755a70b4e16a8b575e6915e1e39 Ginkgolide C CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O 0 1+ NA 479.095019588
GNPS2-PRIVATE-6ef71286c81e49e581cd85469e627c16 Eriocitrin [H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1 0 1+ NA 597.1813963239999
GNPS2-PRIVATE-3a48e916970c4113b65dae0f7dd2b630 Eriocitrin [H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1 0 1+ NA 619.1633383239999
GNPS2-PRIVATE-fa2c1e2d5eb64d5184ad6d070842ee11 Eriocitrin [H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1 0 1+ NA 635.1372783239999
GNPS2-PRIVATE-77fb55fa118b4051a4b11683a58ef611 Tetramethylpyrazine CC1=NC(C)=C(C)N=C1C 0 1+ NA 295.189314768
GNPS2-PRIVATE-7ea8ada26bfe48b899e91b76d13a7630 Phenylacetylglutamine NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O 0 1+ NA 265.118282992
GNPS2-PRIVATE-c0408dadb258485a98e6d75f681dbcf3 Phenylacetylglutamine NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O 0 0+ NA 247.107166992
GNPS2-PRIVATE-74bbc0807d834f198d2675ecd7b66be5 Phenylacetylglutamine NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O 0 1+ NA 551.211231984
GNPS2-PRIVATE-108bf74337244fdda264d4be4eb906c7 Phenylacetylglutamine NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O 0 1+ NA 287.100224992
GNPS2-PRIVATE-ce43dd8dcdcf4303ae76d40f7423b915 Phenylacetylglutamine NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O 0 1+ NA 529.229289984
GNPS2-PRIVATE-2d71efa31d5d403fa45dce4454bdfd4e Phenylacetylglutamine NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O 0 1+ NA 303.074164992
GNPS2-PRIVATE-499cc85fdfba46aea3daa4d502b7afee 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O 0 0+ NA 300.063388104
GNPS2-PRIVATE-a55d1c560e924ceb91f2f4a8e5457fdc 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O 0 1+ NA 301.070664104
GNPS2-PRIVATE-a31a1a8c001547c9adae3e07029b57ff Quercetin OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1 0 0+ NA 302.04265266
GNPS2-PRIVATE-f23baa5c77fe409db44301d86dc8d0c0 Quercetin OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1 0 1+ NA 303.04992866
GNPS2-PRIVATE-281d9f2888514b318f5dd6c8d81f9dd0 (+)-Gallocatechin O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 0 1+ NA 307.081228788
GNPS2-PRIVATE-bacd737cf44e43e79453621bb07cd5c3 (+)-Gallocatechin O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 0 1+ NA 271.060088788
GNPS2-PRIVATE-13f688822a9d40b094f97d4eb99b6383 Casticin COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 0 0+ NA 374.100167536
GNPS2-PRIVATE-766b6422be4c45f9b7984e50e2e6df15 Casticin COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 0 1+ NA 375.107443536
GNPS2-PRIVATE-f8c39ec7549e4742963240b34b2b4359 Casticin COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 0 1+ NA 771.189553072
GNPS2-PRIVATE-9fc951c7178a483294f51a3a7346bf15 Casticin COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 0 1+ NA 397.089385536
GNPS2-PRIVATE-f16f9a154a06417da48792c1a6aa93c0 Casticin COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 0 1+ NA 413.063325536
GNPS2-PRIVATE-324c280885c64e11ac1ac6d1df34cc98 Casticin COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 0 1+ NA 787.1634930719999
GNPS2-PRIVATE-e68569f79a9a4ac3a4959821ee564703 Celastrol [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O 0 1+ NA 451.2842856959999
GNPS2-PRIVATE-58e36870e1f443f5995f079169939f9d Celastrol [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O 0 1+ NA 923.543237392
GNPS2-PRIVATE-7ca4b6be7fdb488382b93a1d35b84fe8 Celastrol [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O 0 1+ NA 473.26622769599993
GNPS2-PRIVATE-dee5cb3b5c6f49639097cce50c917aaa Celastrol [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O 0 1+ NA 901.561295392
GNPS2-PRIVATE-f7b6c21df4b3482a814d2b9caa5e03dd Astaxanthin C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C 0 1+ NA 597.3938361439999
GNPS2-PRIVATE-89d9bf1a8fd54aeaa6e8a1be9c221dd8 Hesperidine COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O 0 0+ NA 610.1897703879999
GNPS2-PRIVATE-8c4537ec2cac47d6a8cd404ef550db54 Hesperidine COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O 0 1+ NA 611.197046388
GNPS2-PRIVATE-1bec4eb5117344c6950264fe6c2dbb84 Hesperidine COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O 0 1+ NA 633.178988388
GNPS2-PRIVATE-b10dd8d12472490bacaa51dcd815bd06 Acteoside CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O 0 1+ NA 625.212696452
GNPS2-PRIVATE-8980b414fda7456589d90d12759298b1 Acteoside CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O 0 1+ NA 647.194638452
GNPS2-PRIVATE-3ef17e25e3dd49309a2d09ccfb9104d4 Melatonin COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 0 0+ NA 232.121177752
GNPS2-PRIVATE-88adea2234ef4c928c20d82d5e834743 Melatonin COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 0 1+ NA 233.128453752
GNPS2-PRIVATE-d68966f0d2c641f6a9b8dfdd10bfff30 Melatonin COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 0 1+ NA 487.231573504
GNPS2-PRIVATE-3c40b0568b4d4a07af04b5d13e3d13b7 Melatonin COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 0 1+ NA 255.110395752
GNPS2-PRIVATE-3275da0ec74f470e9d1c3ac43c01d368 Melatonin COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 0 1+ NA 465.249631504
GNPS2-PRIVATE-8317d3d9192e45f194f767e5b0131dc6 Melatonin COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 0 1+ NA 271.084335752
GNPS2-PRIVATE-c9eefc115abf44e397dbf080570c30a3 2-Ethylbutyric Acid CCC(CC)C(O)=O 0 1+ NA 255.156677248
GNPS2-PRIVATE-b2b929e656b5479cbc5ffb0705e4aca5 2,4-Dihydroxybutanoic acid OCCC(O)C(O)=O 0 1+ NA 103.038418736
GNPS2-PRIVATE-feae9f1bda8e4568ba96dd84a866a423 2,4-Dihydroxybutanoic acid OCCC(O)C(O)=O 0 0+ NA 143.031476736
GNPS2-PRIVATE-0a6addbc2a8b4e638e4621bd311b8539 2-Hydroxyphenethylamine NCC(O)C1=CC=CC=C1 0 1+ NA 138.091339972
GNPS2-PRIVATE-dab8369a23c644eaa79eabf38c4d6844 2-Hydroxyphenethylamine NCC(O)C1=CC=CC=C1 0 1+ NA 120.080223972
GNPS2-PRIVATE-bbad97e60d42457ab3ee2e83b96278f5 1,5-Anhydrosorbitol OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O 0 0+ NA 187.057691484
GNPS2-PRIVATE-a6da226485d745679ae12df2a7f20ad3 (R)C(S)S-Alliin NC(CS(=O)CC=C)C(O)=O 0 1+ NA 178.053240212
GNPS2-PRIVATE-1edceaad0be9403ea126d5d44394cf63 (R)C(S)S-Alliin NC(CS(=O)CC=C)C(O)=O 0 1+ NA 377.081146424
GNPS2-PRIVATE-fe5b372e73b14feaac14e17618d862e1 (R)C(S)S-Alliin NC(CS(=O)CC=C)C(O)=O 0 0+ NA 200.035182212
GNPS2-PRIVATE-63d0264b65644ca7a370efe6b7bfe0ea (R)C(S)S-Alliin NC(CS(=O)CC=C)C(O)=O 0 1+ NA 355.099204424
GNPS2-PRIVATE-c2cd46af5ce24c79ba62c73aee9ab06a Suberylglycine OC(=O)CCCCCCC(=O)NCC(O)=O 0 1+ NA 232.117948644
GNPS2-PRIVATE-a9309aa03b3440f198a17395f69c5d9e Suberylglycine OC(=O)CCCCCCC(=O)NCC(O)=O 0 1+ NA 214.106832644
GNPS2-PRIVATE-6f858232932543b8b6ee200fa0b6c832 Suberylglycine OC(=O)CCCCCCC(=O)NCC(O)=O 0 1+ NA 485.210563288
GNPS2-PRIVATE-be04d8009c6f4e16b2e74fa86e5e56f9 Suberylglycine OC(=O)CCCCCCC(=O)NCC(O)=O 0 1+ NA 254.099890644
GNPS2-PRIVATE-13ba7ce633724ec3a3f3f13d1c328551 Suberylglycine OC(=O)CCCCCCC(=O)NCC(O)=O 0 1+ NA 196.096808644
GNPS2-PRIVATE-6a5068c8057040cf8335d5a1321aef15 Suberylglycine OC(=O)CCCCCCC(=O)NCC(O)=O 0 1+ NA 463.228621288
GNPS2-PRIVATE-3310c80cf02d49ed9f79dc94cbc0de16 Suberylglycine OC(=O)CCCCCCC(=O)NCC(O)=O 0 1+ NA 270.073830644
GNPS2-PRIVATE-6ac2bd14680a4a0492599c3010b1674b Sinigrin OC[C@H]1O[C@@H](S\C(=N\OS(O)(=O)=O)CC=C)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 360.0417491239999
GNPS2-PRIVATE-c6f8e9e28fda4383a68edadc3f9a9ef0 2-Methylmalonic acid CC(C(O)=O)C(O)=O 0 1+ NA 156.989766672
GNPS2-PRIVATE-ad2f639d6c9a438b9e84829008ec187b 2-Picolinic acid OC(=O)C1=CC=CC=N1 0 1+ NA 124.0393044
GNPS2-PRIVATE-65ad2214da514e32ad4e3d474c7abf96 Dihydrothymine CC1CNC(=O)NC1=O 0 1+ NA 129.065853496
GNPS2-PRIVATE-87e4f32e08194a62b8d04ef1c0676162 3,4-Dihydroxybenzaldehyde OC1=CC=C(C=O)C=C1O 0 1+ NA 139.038970052
GNPS2-PRIVATE-2ccc5b2dc4784b5f9d23f4f7edf32ba7 3,5-Dihydroxybenzoic acid OC(=O)C1=CC(O)=CC(O)=C1 0 0+ NA 177.015826672
GNPS2-PRIVATE-1759bfefd30d4eab88dbb6ac82e6002d 3-(3,4-Dihydroxyphenyl)lactic acid OC(CC1=CC(O)=C(O)C=C1)C(O)=O 0 1+ NA 163.03895942
GNPS2-PRIVATE-81f72c622c06469bafb4b78bdb10dc3e 3,4,5-Trimethoxycinnamic acid COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC 0 0+ NA 238.084123548
GNPS2-PRIVATE-ce68ea7483014c42a43a80830605262a 3,4,5-Trimethoxycinnamic acid COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC 0 1+ NA 239.091399548
GNPS2-PRIVATE-dcafaec6d9bd468daa80048ca562afb2 3,4,5-Trimethoxycinnamic acid COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC 0 1+ NA 221.080283548
GNPS2-PRIVATE-bb1cb457451e44f3b31de9bff291f661 3-Aminoisobutanoic acid CC(CN)C(O)=O 0 1+ NA 104.070604528
GNPS2-PRIVATE-1e89b820a03143c398b805e2be19b4a0 3-Aminoisobutanoic acid CC(CN)C(O)=O 0 1+ NA 126.052546528
GNPS2-PRIVATE-83826189a2d44fc6a2d4b275c43c4fc2 4-hydroxy-3-methylbenzoic acid CC1=CC(=CC=C1O)C(O)=O 0 1+ NA 152.047344116
GNPS2-PRIVATE-2ee80508d4aa4ec18714d2299eb84f10 Arecoline COC(=O)C1=CCCN(C)C1 0 0+ NA 156.101904656
GNPS2-PRIVATE-80bfa0ef844448faa14a79b5d212c10f 4,5-Dihydroorotic acid OC(=O)C1CC(=O)NC(=O)N1 0 0+ NA 159.040032672
GNPS2-PRIVATE-6b3a3394a3404d4589db21c9d754883b 3-Methylxanthine CN1C2=C(NC=N2)C(=O)NC1=O 0 1+ NA 167.056351432
GNPS2-PRIVATE-b4ba84dfeee84636b4892c4dea98d46f 3-Methylxanthine CN1C2=C(NC=N2)C(=O)NC1=O 0 0+ NA 189.038293432
GNPS2-PRIVATE-30aed93ef6e94ffe89b22ad6282f803b 3-Methylxanthine CN1C2=C(NC=N2)C(=O)NC1=O 0 1+ NA 333.105426864
GNPS2-PRIVATE-3462b1df93e5456e842fa00ac3cb9842 5-Methoxysalicylic acid COC1=CC(C(O)=O)=C(O)C=C1 0 0+ NA 168.042258736
GNPS2-PRIVATE-824d7441d43e4c56b302098a12b975ff D-Glucurono-6,3-lactone O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O 0 1+ NA 375.053393952
GNPS2-PRIVATE-0df0f99fdd0343999eb6579e5d8484ab D-Glucurono-6,3-lactone O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O 0 0+ NA 199.021305976
GNPS2-PRIVATE-0a1e5512451543b6b02bfef690c7bc5f Arbutin OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O 0 1+ NA 567.1684237040001
GNPS2-PRIVATE-1db0499debd4407c9b1bb29664e3f609 Arbutin OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O 0 1+ NA 295.07882085200004
GNPS2-PRIVATE-785f63ca46fb432d8b09990a73f8b614 Amygdalin OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O 0 1+ NA 458.1656866839999
GNPS2-PRIVATE-057b8b52d3794cdfbe77309d3212a574 Amygdalin OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O 0 1+ NA 937.3060393679998
GNPS2-PRIVATE-1fc4b5b57299491aa6b171f6fa348157 Amygdalin OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O 0 1+ NA 480.1476286839999
GNPS2-PRIVATE-a9ff5535ccda497d86ed9cc78254fda9 Amygdalin OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O 0 1+ NA 496.1215686839999
GNPS2-PRIVATE-6890864418eb4e6a853e139d3b2fbb15 Cyclohexanone O=C1CCCCC1 0 1+ NA 197.15360588
GNPS2-PRIVATE-b15ad3b142434ee88e71af3a5bea36c6 Cyclohexanecarboxylic Acid OC(=O)C1CCCCC1 0 0+ NA 279.156677248
GNPS2-PRIVATE-c359420e0d7543e18d6298edfb990507 Citramalic acid CC(O)(CC(O)=O)C(O)=O 0 1+ NA 171.026391356
GNPS2-PRIVATE-5bfe698ce3c347d49df7e231f406f2fd Betonicine C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O 0 1+ NA 160.096819276
GNPS2-PRIVATE-b702aadd06a14197a5d9679c296f4c06 Betonicine C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O 0 1+ NA 341.168304552
GNPS2-PRIVATE-20aff6f7f8b7452db74e0af92f38d95e Betonicine C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O 0 1+ NA 182.078761276
GNPS2-PRIVATE-a0859eadef634e8688032691f38b4618 Betonicine C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O 0 1+ NA 319.186362552
GNPS2-PRIVATE-d5ad852bf1a04f40acc69cefc24d1605 Betonicine C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O 0 0+ NA 357.142244552
GNPS2-PRIVATE-3003a11fe86e488a9e36d91f01385989 beta-Glycerophosphoric acid OCC(CO)OP(O)(O)=O 0 0+ NA 173.020950638
GNPS2-PRIVATE-513176938b014644930d6102811b808a beta-Glycerophosphoric acid OCC(CO)OP(O)(O)=O 0 1+ NA 195.002892638
GNPS2-PRIVATE-3fed12b92aed423d98164b3cfbd246ef beta-Glycerophosphoric acid OCC(CO)OP(O)(O)=O 0 1+ NA 345.034625276
GNPS2-PRIVATE-535ac09078584d0e8a7bfa32a682d3ba Canavanine N[C@@H](CCONC(N)=N)C(O)=O 0 0+ NA 177.098216244
GNPS2-PRIVATE-62f1337da7e34174a3e7343703bc21fa Canavanine N[C@@H](CCONC(N)=N)C(O)=O 0 0+ NA 159.087100244
GNPS2-PRIVATE-fa994364c12a488ab26314cd35094d38 Canavanine N[C@@H](CCONC(N)=N)C(O)=O 0 0+ NA 199.080158244
GNPS2-PRIVATE-fa9965c26b50450081b612c128211232 Ergothioneine C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O 0 2+ NA 229.08849772
GNPS2-PRIVATE-4b1a13d29f6b40118930c7da60b06876 Ergothioneine C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O 0 1+ NA 230.09577372
GNPS2-PRIVATE-34863973f6304449b8a68eeb93193c44 Ergothioneine C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O 0 1+ NA 481.16621344
GNPS2-PRIVATE-20e8763e90964ec38f1483989ebb3d17 Ergothioneine C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O 0 1+ NA 252.07771572
GNPS2-PRIVATE-33dd6fa5617f4bfab68f3a1fbcdb59b5 Ergothioneine C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O 0 1+ NA 459.18427144
GNPS2-PRIVATE-46b25673bc984f5aa370b0b88b39efab Deoxyinosine OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O 0 1+ NA 253.093130864
GNPS2-PRIVATE-42eb25420b69440ca53de32147b624a7 Deoxyinosine OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O 0 1+ NA 275.075072864
GNPS2-PRIVATE-7306e0f28f804fe08e510f3aeab62fb6 Deoxyinosine OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O 0 1+ NA 217.071990864
GNPS2-PRIVATE-84347fd5a9a14887830d60f51ac30466 3-Hydroxycoumarin OC1=CC2=CC=CC=C2OC1=O 0 1+ NA 163.038970052
GNPS2-PRIVATE-23d6a89d1a5643bebcd7eb80ccb77e53 Hydroquinone OC1=CC=C(O)C=C1 0 0+ NA 110.036779432
GNPS2-PRIVATE-b38809a1241d4de3af0f46de0dddc640 L-Allothreonine C[C@H](O)[C@H](N)C(O)=O 0 1+ NA 120.065519148
GNPS2-PRIVATE-f2d92c6074fe4159a3d04d36f1b11aa9 L-Allothreonine C[C@H](O)[C@H](N)C(O)=O 0 1+ NA 102.054403148
GNPS2-PRIVATE-962a358d452a46cdae137ba33fe626d1 Kojic acid OCC1=CC(=O)C(O)=CO1 0 0+ NA 143.033884672
GNPS2-PRIVATE-e53cf963394648ddbaf20ca1079094a6 Kojic acid OCC1=CC(=O)C(O)=CO1 0 0+ NA 180.989766672
GNPS2-PRIVATE-8fa0e3c14f94470895e90064e09ca976 Gentisic acid OC(=O)C1=C(O)C=CC(O)=C1 0 0+ NA 154.026608672
GNPS2-PRIVATE-043983c250424e7891e1f8788ed29718 Galactonic acid OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O 0 0+ NA 219.047520724
GNPS2-PRIVATE-916cff962736480bb3cc5868a0720e0d Glycerophosphocholine C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO 0 1+ NA 258.11009999
GNPS2-PRIVATE-77048ccda60d4a769edea39c7a7dcf99 Glycerophosphocholine C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO 0 1+ NA 537.19486598
GNPS2-PRIVATE-55cad79b08dc4ce59be281e46e5aa259 Glycerophosphocholine C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO 0 1+ NA 280.09204199
GNPS2-PRIVATE-50a82279147246efaef0bb43306c7717 Glycerophosphocholine C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO 0 1+ NA 515.21292398
GNPS2-PRIVATE-363a8f10ca6040468818db3533e45fc5 Geniposidic acid OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O 0 1+ NA 375.1285729039999
GNPS2-PRIVATE-0474fb995cdc453687c17bba1748a851 Geniposidic acid OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O 0 1+ NA 357.1174569039999
GNPS2-PRIVATE-d9f39d98579a4edb9c67c2c10369b03b Geniposidic acid OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O 0 1+ NA 771.2318118079999
GNPS2-PRIVATE-56b30e3f0b974d8e94199cb092a65313 Geniposidic acid OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O 0 1+ NA 397.1105149039999
GNPS2-PRIVATE-f0edf5aeeabc4cdba9d81fe56b1fe48b Geniposidic acid OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O 0 1+ NA 749.2498698079999
GNPS2-PRIVATE-0f148f57c69a4837baf106a551727eef Geniposidic acid OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O 0 1+ NA 413.0844549039999
GNPS2-PRIVATE-18d8cdc5778e46edacf163304e2d6889 Flavin mononucleotide CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 0 1+ NA 457.111890882
GNPS2-PRIVATE-00d74ec343b34cac8a69e30f35aa4c4a Flavin mononucleotide CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 0 1+ NA 479.093832882
GNPS2-PRIVATE-88b16071f3de4c229f87c9759d498aca Niacinamide NC(=O)C1=CC=CN=C1 0 1+ NA 123.055288812
GNPS2-PRIVATE-82362259f07640af9172c338f494c654 Niacinamide NC(=O)C1=CC=CN=C1 0 1+ NA 245.103301624
GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4 Maltol CC1=C(O)C(=O)C=CO1 0 0+ NA 127.038970052
GNPS2-PRIVATE-ba9fb55d576d454b8ca5cd2fd80285fa Methylcysteine CSC[C@@H](N)C(O)=O 0 1+ NA 136.042675528
GNPS2-PRIVATE-7e48f88c4d444b4680ea1dc3d86c661f Methyl nicotinate COC(=O)C1=CN=CC=C1 0 0+ NA 102.033814464
GNPS2-PRIVATE-e3b184ea85b5476a854e62d615b723c1 Mesifurane COC1=C(C)OC(C)C1=O 0 0+ NA 181.02615218
GNPS2-PRIVATE-3bb3864f2c804a8b871556a50e036153 Levoglucosan [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O 0 1+ NA 347.09486484
GNPS2-PRIVATE-94998b8529884f2ab8a0338715a0fa13 Levoglucosan [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O 0 0+ NA 185.04204142
GNPS2-PRIVATE-db2a48caf83b40daa3b225506a03247c Levoglucosan [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O 0 0+ NA 127.03895942
GNPS2-PRIVATE-d265cda92e12406a90ddb914b193abee Levoglucosan [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O 0 1+ NA 325.11292284
GNPS2-PRIVATE-f4710244dccb4f479cde59332f0786b4 N2-Acetylornithine CC(=O)N[C@@H](CCCN)C(O)=O 0 0+ NA 175.107718308
GNPS2-PRIVATE-dda9d0226d6c4b1b96cd3f5f9082bb2c N2-Acetylornithine CC(=O)N[C@@H](CCCN)C(O)=O 0 0+ NA 157.096602308
GNPS2-PRIVATE-2335d2256aaf4c148a124fc6637ebe41 N2-Acetylornithine CC(=O)N[C@@H](CCCN)C(O)=O 0 1+ NA 197.089660308
GNPS2-PRIVATE-311e940ee2c544738908d4fe0afd0e82 scyllo-Inositol O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O 0 0+ NA 203.052606104
GNPS2-PRIVATE-03685af1ba3a4a84999ef9de5997193a Lenticin C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O 0 0+ NA 246.136827816
GNPS2-PRIVATE-2121e666dbe34850bf539e93352eb69d Lenticin C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O 0 1+ NA 247.144103816
GNPS2-PRIVATE-e241aa66c3744e09b36ab7e9dd249e5e Lenticin C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O 0 1+ NA 515.262873632
GNPS2-PRIVATE-104b557a3679417d88b278cbee7841d1 Lenticin C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O 0 1+ NA 269.126045816
GNPS2-PRIVATE-4858a3d4a41f49a2b067309b96e27a01 Lenticin C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O 0 1+ NA 493.280931632
GNPS2-PRIVATE-c9f36e2554fd4ea89402afb8ebc63682 Lenticin C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O 0 1+ NA 285.099985816
GNPS2-PRIVATE-b2279e4cd0d447acb46f75d767af49c0 Lenticin C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O 0 1+ NA 531.236813632
GNPS2-PRIVATE-6b8825aab60f4a5cb8283fa58b41215f Maltotriose OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 505.1763109439998
GNPS2-PRIVATE-ffe3594090b348f68f5ea3a402aacfba Maltotriose OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 487.1651949439998
GNPS2-PRIVATE-6066e326ca174635b1a5522c9683499e Maltotriose OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 527.1582529439999
GNPS2-PRIVATE-24525e90cba14055a6f8fe478eb4151d S-(2-Aminoethyl)-L-cysteine NCCSCC(N)C(O)=O 0 1+ NA 165.069224624
GNPS2-PRIVATE-4d2340a4f2ed491880f37c1be6c3505f S-(2-Aminoethyl)-L-cysteine NCCSCC(N)C(O)=O 0 0+ NA 187.051166624
GNPS2-PRIVATE-9e76bfa8880446c3a812dd54dd52da1c Tropate OCC(C(O)=O)C1=CC=CC=C1 0 1+ NA 167.07027018
GNPS2-PRIVATE-9c6af862a9434d13a3890df45de2589b Tropate OCC(C(O)=O)C1=CC=CC=C1 0 1+ NA 149.05915418
GNPS2-PRIVATE-7585c583a28345958bcf74759f629dee S-Carboxymethyl-L-cysteine NC(CSCC(O)=O)C(O)=O 0 1+ NA 180.032504768
GNPS2-PRIVATE-a6c79f7d899d4008b00ab86f08022abf S-Carboxymethyl-L-cysteine NC(CSCC(O)=O)C(O)=O 0 0+ NA 162.021388768
GNPS2-PRIVATE-c2cb48adaef841bf84dbfad91dda22ae S-Carboxymethyl-L-cysteine NC(CSCC(O)=O)C(O)=O 0 0+ NA 202.014446768
GNPS2-PRIVATE-4e2755e5599e482491b160885512ea8e L-Iditol OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO 0 0+ NA 183.086314168
GNPS2-PRIVATE-1e46cbbe8820465dace1861fd19aa4e7 L-Iditol OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO 0 1+ NA 165.075198168
GNPS2-PRIVATE-2129a854d10346c3a8218b516e4e6013 L-Iditol OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO 0 1+ NA 387.147294336
GNPS2-PRIVATE-e10a25e30dd84c4ab8780b4578c01211 L-Iditol OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO 0 1+ NA 205.068256168
GNPS2-PRIVATE-fcf83263a6f048c09593f753aff0705f L-Iditol OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO 0 0+ NA 147.065174168
GNPS2-PRIVATE-e3c7282acec74e78b520b704b59e8abf Selenomethionine C[Se]CCC(N)C(O)=O 0 1+ NA 198.002775892
GNPS2-PRIVATE-669b088532c94169885fd25fb8bbb08a Pilocarpine CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O 0 1+ NA 209.128453752
GNPS2-PRIVATE-d46fa990d1a844f7a75f42e78d94d5b2 Pilocarpine CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O 0 0+ NA 231.110395752
GNPS2-PRIVATE-ed017c2db2c74ddfb4ccb65ef8a1d7af Pilocarpine CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O 0 1+ NA 417.249631504
GNPS2-PRIVATE-9c1ea16de9fd43f78d9cd8b0c84f3ca3 Ribothymidine CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O 0 1+ NA 259.092462168
GNPS2-PRIVATE-1ab7bef23fc24c3f8ef19ee823d2fb59 Ribothymidine CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O 0 1+ NA 539.1595903360001
GNPS2-PRIVATE-662e6789897c485682e57b5809092a01 Ribothymidine CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O 0 1+ NA 281.074404168
GNPS2-PRIVATE-1402d92c1b854c0592d9a6e55e382f65 Ribothymidine CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O 0 1+ NA 517.1776483360001
GNPS2-PRIVATE-c33ac4c76c544511b282f28fccad5669 Ribothymidine CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O 0 1+ NA 297.048344168
GNPS2-PRIVATE-10175fdff53849ef85a889097807847f Salicin OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 269.101412916
GNPS2-PRIVATE-8252e89b5cd74e2a934fd3c6dd5796b0 Salicin OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 595.199723832
GNPS2-PRIVATE-701a5e3024f3475caaef8922f8c98c15 Salicin OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 309.094470916
GNPS2-PRIVATE-b8218f7f295442cfbbc49e20f891d68f Salicin OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 573.217781832
GNPS2-PRIVATE-1166bd141bb546a9a75a09e32b76c82e Salicin OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 325.068410916
GNPS2-PRIVATE-b71d315a94ca417e8a7dadfe544606af Tyrosol OCCC1=CC=C(O)C=C1 0 1+ NA 121.06423956
GNPS2-PRIVATE-d561727b6b8b4740a5ce916ce4ab2188 1-Phenyl-1,2-propanedione CC(=O)C(=O)C1=CC=CC=C1 0 1+ NA 149.059705496
GNPS2-PRIVATE-4fa39c44b25b4afabc1849ff28c61611 (S)-Citronellal C[C@H](CCC=C(C)C)CC=O 0 1+ NA 193.098923196
GNPS2-PRIVATE-620edbb33ef8425790a84f06f90a0359 L-Theanine CCNC(=O)CC[C@H](N)C(O)=O 0 1+ NA 175.107718308
GNPS2-PRIVATE-eb4725d51cce482fbe97be9508dbcb65 L-Theanine CCNC(=O)CC[C@H](N)C(O)=O 0 0+ NA 371.190102616
GNPS2-PRIVATE-b5dcc3d4a14e462db764dd28ef8a8122 L-Theanine CCNC(=O)CC[C@H](N)C(O)=O 0 0+ NA 197.089660308
GNPS2-PRIVATE-12b83b9c493c445ebabc350779b6ba4a (−)-Cotinine CN1C(CCC1=O)C1=CN=CC=C1 0 1+ NA 177.10223900399998
GNPS2-PRIVATE-acfc772791f54211bd21a580aa7f7e4e (−)-Cotinine CN1C(CCC1=O)C1=CN=CC=C1 0 0+ NA 199.084181004
GNPS2-PRIVATE-65dd3dc622574f6b9a557c53449f3047 (−)-Cotinine CN1C(CCC1=O)C1=CN=CC=C1 0 1+ NA 353.197202008
GNPS2-PRIVATE-485ae933b55643c68bbd94dddf5b2c4e 1-Methyluric acid CN1C(=O)NC2=C(NC(=O)N2)C1=O 0 0+ NA 183.051266052
GNPS2-PRIVATE-fdc70ba058ca40ce84e63ea6582d2bcb 1-Methyluric acid CN1C(=O)NC2=C(NC(=O)N2)C1=O 0 0+ NA 365.095256104
GNPS2-PRIVATE-9d0e6fdf96d640f791d09bd1421d99a5 Genistin OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O 0 1+ NA 433.1129228399999
GNPS2-PRIVATE-5139afe4e9d6484298af5877f1242ddb Orientin OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1 0 1+ NA 449.1078374599999
GNPS2-PRIVATE-6b5928645d9145d7a250883caf5f5daf Myricitrin CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O 0 1+ NA 465.1027520799999
GNPS2-PRIVATE-54d0c0ccaddf4fb4a5c01b1e84ac6e2f Myricitrin CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O 0 1+ NA 951.1801701599998
GNPS2-PRIVATE-83516cecb4784fb89fecf23e0c8584ef Myricitrin CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O 0 1+ NA 487.0846940799999
GNPS2-PRIVATE-64c093658ed341f582cf5f5491c662ab 2-Phenylethanol OCCC1=CC=CC=C1 0 1+ NA 267.13554788
GNPS2-PRIVATE-874caf5ec3934b72a2641c7312ed03a7 Threonic acid C(C(C(C(=O)O)O)O)O 0 0+ NA 159.026391356
GNPS2-PRIVATE-e1c5501b5b734c25979d4fab3c843d1a 2',4'-Dihydroxyacetophenone OCC(=O)C1=CC=C(O)C=C1 0 1+ NA 152.047344116
GNPS2-PRIVATE-ffc1d07e366f48359c5e9ed666380afc 2',4'-Dihydroxyacetophenone OCC(=O)C1=CC=C(O)C=C1 0 0+ NA 153.054620116
GNPS2-PRIVATE-d4d60b2d5bf9438d889bdb36e699b06d Isoxanthopterin NC1=NC(=O)C2=C(N1)NC(=O)C=N2 0 1+ NA 180.05160039999998
GNPS2-PRIVATE-fa3ef042b1d742d38c56614c21e15ee9 Isoxanthopterin NC1=NC(=O)C2=C(N1)NC(=O)C=N2 0 0+ NA 202.0335424
GNPS2-PRIVATE-0267fa86c84d454ea733174b19d86f6f Gibberellin A3 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O 0 1+ NA 347.14891442399994
GNPS2-PRIVATE-666387c3a3a549a5a2a0d78745d54149 Gibberellin A3 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O 0 1+ NA 329.1377984239999
GNPS2-PRIVATE-d3739809f51f4b7cb7fa2e68a2dc5c3e Gibberellin A3 [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O 0 1+ NA 311.12777442399994
GNPS2-PRIVATE-5aa95de3be3d444fa5009489d0353265 Naringin C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O 0 1+ NA 581.186481704
GNPS2-PRIVATE-7503c14319af45a2af258bb0e3db5cab Naringin C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O 0 1+ NA 603.168423704
GNPS2-PRIVATE-e93b300b78324fd8a51fefa033d6c97d Naringin C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O 0 1+ NA 619.142363704
GNPS2-PRIVATE-ba7ce80d361c4076b774126209a473ca Diosmin COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O 0 1+ NA 609.1813963239999
GNPS2-PRIVATE-9aaf82a57240471daf9eba4194bbefa5 Diosmin COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O 0 1+ NA 631.1633383239999
GNPS2-PRIVATE-6ee57c03d1044bc699e22d931991016a 2-Methylpentanal CCCC(C)C=O 0 0+ NA 139.051973004
GNPS2-PRIVATE-d4c89effb90d40efa8389bc418ed45c5 DL-2-Aminooctanoic acid CCCCCCC(N)C(O)=O 0 0+ NA 160.133204784
GNPS2-PRIVATE-31d6f425d9fa4dd3bc33acf0307f613c 7-Methylxanthine CN1C=NC2=C1C(=O)NC(=O)N2 0 1+ NA 167.056351432
GNPS2-PRIVATE-707a407681bb41139357295d4a915145 7-Methylxanthine CN1C=NC2=C1C(=O)NC(=O)N2 0 1+ NA 355.087368864
GNPS2-PRIVATE-a7c33c698428478d9c2cfae225f8f92d 7-Methylxanthine CN1C=NC2=C1C(=O)NC(=O)N2 0 0+ NA 189.038293432
GNPS2-PRIVATE-2570415726044e1c90c4e42aa677f203 7-Methylxanthine CN1C=NC2=C1C(=O)NC(=O)N2 0 1+ NA 333.105426864
GNPS2-PRIVATE-30c7b64ba1f14ade95b16eecc6f4fcc3 (-)-Epicatechin O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 0 1+ NA 291.086314168
GNPS2-PRIVATE-49de851aae724e8fad0918c855ff01ba (-)-Epicatechin O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 0 1+ NA 273.075198168
GNPS2-PRIVATE-49962c8ba958428f90f595a4b5c6436b (-)-Epicatechin O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 0 1+ NA 603.1472943360001
GNPS2-PRIVATE-07bb609f9aa44952bc50948f51d364a3 7-Methylguanosine CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2 0 1+ NA 298.11459503209005
GNPS2-PRIVATE-213455cf77c840489a2d8f3c5caa7e8e Mangiferin OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O 0 1+ NA 423.0921873959999
GNPS2-PRIVATE-f97d8638f244470587dcd9ac38153e3a Mangiferin OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O 0 1+ NA 445.0741293959999
GNPS2-PRIVATE-cda070e230af4ce98c009347bf7b61a1 Trigonelline C[N+]1=CC=CC(=C1)C([O-])=O 0 1+ NA 138.054954464
GNPS2-PRIVATE-9d8936521fac41d9968d04ba8ba0672a Trigonelline C[N+]1=CC=CC(=C1)C([O-])=O 0 1+ NA 297.084574928
GNPS2-PRIVATE-08623e6a1bc0422692d6d7d99cc84d81 Trigonelline C[N+]1=CC=CC(=C1)C([O-])=O 0 0+ NA 160.036896464
GNPS2-PRIVATE-73580e6a119b458f80f7e4d75f17929a Trigonelline C[N+]1=CC=CC(=C1)C([O-])=O 0 0+ NA 102.033814464
GNPS2-PRIVATE-dfff6ebe6c88454f9c2dced442c632e9 Trigonelline C[N+]1=CC=CC(=C1)C([O-])=O 0 1+ NA 275.102632928
GNPS2-PRIVATE-a88639b82e7347228f0533f2470f65a5 Ethyl propionate CCOC(=O)CC 0 1+ NA 243.09931712
GNPS2-PRIVATE-1ff79a2060174c179bf9cfa4e26be444 Methylsuccinic acid CC(CC(O)=O)C(O)=O 0 0+ NA 115.038418736
GNPS2-PRIVATE-23d683a9e7a7474aafdd8081f19ba882 2,4-Dihydroxybenzoic Acid OC(=O)C1=C(O)C=C(O)C=C1 0 0+ NA 155.033884672
GNPS2-PRIVATE-5898d24934f14912a628d27a2cfb0444 7-Hydroxyoctanoic acid CC(O)CCCCCC(O)=O 0 0+ NA 143.106104372
GNPS2-PRIVATE-1666b92c8c6d40a08759bcb01d3e7913 3-Hydroxy-4,5-dimethyl-2(5H)-furanone CC1OC(=O)C(O)=C1C 0 1+ NA 151.036562116
GNPS2-PRIVATE-a3179e7a3050466ebefa04907d1e4f77 1,3,7-Trimethyluric acid CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C 0 0+ NA 210.07529018
GNPS2-PRIVATE-047e4487016646f59c133b3e90b8569e 1,3,7-Trimethyluric acid CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C 0 1+ NA 211.08256618
GNPS2-PRIVATE-eaea85f342bd484996cfd357d92527e3 Pseudouridine OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O 0 1+ NA 245.076812104
GNPS2-PRIVATE-cc4b90b5ddaf468f9057e41182f21e0a Pseudouridine OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O 0 0+ NA 227.065696104
GNPS2-PRIVATE-2e415b28a91e409e81e6abb31f8c9b64 Pseudouridine OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O 0 1+ NA 511.128290208
GNPS2-PRIVATE-574a6d6352b043519b3bb72f8b2e3b84 Pseudouridine OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O 0 1+ NA 267.058754104
GNPS2-PRIVATE-3a86a324036746edaec2b60b2bd70297 Pseudouridine OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O 0 1+ NA 209.055672104
GNPS2-PRIVATE-77f2e44c3bc24b98a38bef7c123c1ec9 Pseudouridine OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O 0 0+ NA 283.03269410400003
GNPS2-PRIVATE-f0ee105d84e24f9dbbee8ca5b2cbb38e Monotropein OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O 0 1+ NA 373.1123715239999
GNPS2-PRIVATE-fe3a8b801cb7442f91551c77de1500ed Monotropein OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O 0 1+ NA 413.1054295239999
GNPS2-PRIVATE-7999e5a80daa4e60840f72f98a00bdac Monotropein OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O 0 1+ NA 429.0793695239999
GNPS2-PRIVATE-2e706c676b1b4cbfa6363a642f859c87 Maltotetraose OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 667.229134364
GNPS2-PRIVATE-794b7e3f02314330b51397a775b6a5f4 Maltotetraose OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 649.2180183639999
GNPS2-PRIVATE-c4289937f24447149a977bdd6d10d072 Maltotetraose OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 689.211076364
GNPS2-PRIVATE-1c575261d04845089c2f0b6264b19ec5 n-Butyl acetate CCCCOC(C)=O 0 1+ NA 255.156677248
GNPS2-PRIVATE-afb83695edce4c8c86ce320f8c98a312 D-Cysteine N[C@H](CS)C(O)=O 0 0+ NA 122.027025464
GNPS2-PRIVATE-e4772e211c004253a80496ac8b99a42b p-Anisidine COC1=CC=C(N)C=C1 0 1+ NA 124.075689908
GNPS2-PRIVATE-efcbf1a91ebd4d468c6f5011b7c5633f D-synephrine CNC[C@H](O)C1=CC=C(O)C=C1 0 1+ NA 168.101904656
GNPS2-PRIVATE-9c5d9474367e4ecc9134d4a52ea435b3 D-synephrine CNC[C@H](O)C1=CC=C(O)C=C1 0 1+ NA 150.090788656
GNPS2-PRIVATE-bdeb05b3b1c045ab9bd451580fe0f884 N1-Acetylspermidine CC(=O)NCCCNCCCCN 0 1+ NA 188.175738292
GNPS2-PRIVATE-8f91b42733c945379db83a2d80025f78 Pectic acid O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O 0 1+ NA 411.07452332
GNPS2-PRIVATE-dc93972df39940d381ae87d43e735eed Pectic acid O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O 0 1+ NA 217.03187066
GNPS2-PRIVATE-e417e35eff144e6493b5fb3ddecf1fbe Homoveratric acid COC1=CC=C(CC(O)=O)C=C1OC 0 1+ NA 196.073558864
GNPS2-PRIVATE-05e1cea405934350b912ee0c16c2383e Cysteine-S-sulfate N[C@@H](CSS(O)(=O)=O)C(O)=O 0 0+ NA 201.983840324
GNPS2-PRIVATE-ac33eae72ec1428399da2bb45ee0459e Neopterin NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 0 1+ NA 254.088379832
GNPS2-PRIVATE-1a5db2d920b943f6b81a8daad03e06e6 Neopterin NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 0 1+ NA 529.151425664
GNPS2-PRIVATE-aa61f07a1d0140ab89bb27b8324f8e7d Neopterin NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 0 0+ NA 276.070321832
GNPS2-PRIVATE-1195ecbfe05c4ac682433530d828e181 Neopterin NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 0 0+ NA 218.067239832
GNPS2-PRIVATE-2ba088e4a4aa4d2fb175535ca9384f1a Neopterin NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 0 1+ NA 507.169483664
GNPS2-PRIVATE-6c7a22930136436ea36c69233052a5d7 AICA-riboside NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 0 0+ NA 259.103695548
GNPS2-PRIVATE-b1221d2c6b794f3f911e1498d5f68b7b AICA-riboside NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 0 1+ NA 539.1820570960001
GNPS2-PRIVATE-a22ee0cbd7c8434282c70614e4cc1077 AICA-riboside NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 0 1+ NA 281.085637548
GNPS2-PRIVATE-fcdc40cc29424b39b4a4c55ec2db60a5 AICA-riboside NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 0 1+ NA 517.2001150960001
GNPS2-PRIVATE-bfa8c3e2f4154562b454c7948a29e3aa Glycyrrhizin CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O 0 1+ NA 823.4110619040002
GNPS2-PRIVATE-9cbc5d56e9e34424a9dea756568ac64e Glycyrrhizin CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O 0 1+ NA 845.3930039040002
GNPS2-PRIVATE-51878595d94b4b6badbda22e0136a11e 2,6-Dimethoxybenzoic acid COC1=CC=CC(OC)=C1C(O)=O 0 1+ NA 183.0651848
GNPS2-PRIVATE-b902ec4fa8a34653a16f5c3ef60d8557 2,6-Dimethoxybenzoic acid COC1=CC=CC(OC)=C1C(O)=O 0 1+ NA 165.0540688
GNPS2-PRIVATE-ac7275c995ef4beaa8aa7f20c8c605ed 2,6-Dimethoxybenzoic acid COC1=CC=CC(OC)=C1C(O)=O 0 1+ NA 387.1050356
GNPS2-PRIVATE-c6ad86635b8642ec81ccf8149e938d1a 2,6-Dimethoxybenzoic acid COC1=CC=CC(OC)=C1C(O)=O 0 0+ NA 205.0471268
GNPS2-PRIVATE-ab9d967deb3649dd97551ee5c8e3c8ba 5-Methoxytryptamine COC1=CC2=C(NC=C2CCN)C=C1 0 0+ NA 190.110613068
GNPS2-PRIVATE-113633a47af440e099e75149acdc03be 5-Methoxytryptamine COC1=CC2=C(NC=C2CCN)C=C1 0 1+ NA 191.117889068
GNPS2-PRIVATE-8b7f9705dfd44001b06147b871d0daa2 5-Methoxytryptamine COC1=CC2=C(NC=C2CCN)C=C1 0 1+ NA 403.210444136
GNPS2-PRIVATE-a26ff6902ee440a5854c616686f24d51 5-Methoxytryptamine COC1=CC2=C(NC=C2CCN)C=C1 0 1+ NA 381.228502136
GNPS2-PRIVATE-17515eb2b04842df8a5341d776deef3a Aesculin OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O 0 1+ NA 341.0867080919999
GNPS2-PRIVATE-01303dff1f1f4b96aeb3cb524fbf564f Aesculin OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O 0 1+ NA 703.1480821839999
GNPS2-PRIVATE-f5338c735e804312b7e10b5314f32c1c Aesculin OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O 0 1+ NA 363.0686500919999
GNPS2-PRIVATE-c82a9c3f41d54f219b636ddd2626af2f Aesculin OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O 0 1+ NA 681.1661401839999
GNPS2-PRIVATE-538aad88d6d542c8808a26f3753a92a8 Aloin OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O 0 1+ NA 419.1336582839999
GNPS2-PRIVATE-ea3683e25c264655aade240f1c62207c Aloin OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O 0 1+ NA 401.1225422839999
GNPS2-PRIVATE-0b8e795840974a479e3be2e1be796c6a Aloin OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O 0 1+ NA 859.2419825679999
GNPS2-PRIVATE-c2843d27acbd48c8b817c6050956047e Aloin OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O 0 1+ NA 441.1156002839999
GNPS2-PRIVATE-5135f08b62b548a493766804537869c9 Aloin OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O 0 1+ NA 457.089540284
GNPS2-PRIVATE-e77b42212e2645b8b1703cff47d25f9a Quercetin 3-galactoside OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O 0 1+ NA 465.1027520799999
GNPS2-PRIVATE-993588f127f641c08d81f06401db69e7 Quercetin 3-galactoside OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O 0 1+ NA 487.0846940799999
GNPS2-PRIVATE-2c4c120cecaa49d0a8e9958c163e7c84 Angelicin [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] 0 1+ NA 187.038970052
GNPS2-PRIVATE-23b61f6d39f6433f9923b346f1218c73 Angelicin [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] 0 1+ NA 395.052606104
GNPS2-PRIVATE-e11f034b8c31434b8f30a5b258e0919b Angelicin [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] 0 1+ NA 373.070664104
GNPS2-PRIVATE-6cf5db6d69424e54a181ca7ff8a72e02 Angelicin [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] 0 1+ NA 411.026546104
GNPS2-PRIVATE-609a61d6283e4cfe9e98f4240e69f0d8 (S)-3-Butyl-1(3H)-isobenzofuranone CCCCC1OC(=O)C2=C1C=CC=C2 0 0+ NA 173.095539688
GNPS2-PRIVATE-22b53f62e6484d21abef55cc8b92e689 Coumesterol OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 0 0+ NA 268.03717335600004
GNPS2-PRIVATE-d3e1b5ed764f466fa9d7162ff8e2fbe8 Coumesterol OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 0 1+ NA 269.04444935600003
GNPS2-PRIVATE-f4d242e29cdf473b859571ead0cd25a6 Coumesterol OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 0 1+ NA 559.0635647120001
GNPS2-PRIVATE-12e7027177da48179b7d8ba6120ddc1c Coumesterol OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 0 1+ NA 291.02639135600003
GNPS2-PRIVATE-eeb57f60063f42ea865e382b74b9b877 Enterodiol OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 0 1+ NA 303.159085184
GNPS2-PRIVATE-6125151ad41e4aaf945835282f885643 Enterodiol OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 0 1+ NA 285.147969184
GNPS2-PRIVATE-9093f03ca03b423aaccb433927bba3c7 Enterodiol OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 0 1+ NA 627.292836368
GNPS2-PRIVATE-a7798cf1682145c88e5133872f39107b Enterodiol OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 0 1+ NA 325.141027184
GNPS2-PRIVATE-ecda69cdcf3843a29257edfd0b6dfe61 Enterodiol OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 0 1+ NA 267.137945184
GNPS2-PRIVATE-2c2c6c9f3f1243bd869e17ba6f3bb7b3 Enterodiol OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 0 1+ NA 605.310894368
GNPS2-PRIVATE-c0b14edf57a547b3beb7343e613b08b7 Berberine COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC 0 1+ NA 336.12303447609
GNPS2-PRIVATE-9dbaac7fc28f4584b5463e33f3f50130 Berberine COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC 0 1+ NA 301.10917047609
GNPS2-PRIVATE-f301df2a633b4e8ba3021faf9e4b23bf Cosmosiin OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 433.1129228399999
GNPS2-PRIVATE-61b349ffd07f4b51a66507ec2f5700d9 Cosmosiin OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 887.2005116799999
GNPS2-PRIVATE-de87e19a07c943269180342621cd20f6 Cosmosiin OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 455.0948648399999
GNPS2-PRIVATE-aaa2c7b9edd14e60aa90d5b1b1f7357b Cosmosiin OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 865.2185696799999
GNPS2-PRIVATE-f1c697e82f0649cca783134b54cba5d7 Amentoflavone OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 0 1+ NA 539.097272776
GNPS2-PRIVATE-2fdba8a62aa3412fb52995d1dc32f746 Asiaticoside CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O 0 1+ NA 959.5210062760004
GNPS2-PRIVATE-a318e5e211f6418aa0ac23ff949d60eb Asiaticoside CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O 0 1+ NA 981.5029482760004
GNPS2-PRIVATE-f0ac64dbece04f6f8fe567c044d19746 Methyl 3-indolyacetate COC(=O)CC1=CNC2=C1C=CC=C2 0 0+ NA 189.078978592
GNPS2-PRIVATE-135c59c802ca46ef9776823f5c6530a1 Methyl 3-indolyacetate COC(=O)CC1=CNC2=C1C=CC=C2 0 1+ NA 190.086254592
GNPS2-PRIVATE-8f96165ce3444f11bb5e6824fbea937c Phenylacetylglycine OC(=O)CNC(=O)CC1=CC=CC=C1 0 1+ NA 194.081169212
GNPS2-PRIVATE-3a928d29d7e84fb39044bfb6285f84dd Phenylacetylglycine OC(=O)CNC(=O)CC1=CC=CC=C1 0 1+ NA 176.070053212
GNPS2-PRIVATE-4face8572b134194b5e4b7702f71436d Phenylacetylglycine OC(=O)CNC(=O)CC1=CC=CC=C1 0 0+ NA 409.137004424
GNPS2-PRIVATE-a88d2d225944490dade422603f6bfbfa Phenylacetylglycine OC(=O)CNC(=O)CC1=CC=CC=C1 0 1+ NA 216.063111212
GNPS2-PRIVATE-02fe9ae34af2421ca0fcda8fc0f39567 Phenylacetylglycine OC(=O)CNC(=O)CC1=CC=CC=C1 0 1+ NA 387.155062424
GNPS2-PRIVATE-d49de2007fed43dfbb6fc0ebc78ae6eb Phenylacetylglycine OC(=O)CNC(=O)CC1=CC=CC=C1 0 1+ NA 232.037051212
GNPS2-PRIVATE-5206777dffb34492a52a6a9f4be996d9 Syringic acid COC1=CC(=CC(OC)=C1O)C(O)=O 0 0+ NA 198.05282342
GNPS2-PRIVATE-980d5c48dbcc42d48dfc315acd2e8cdd Syringic acid COC1=CC(=CC(OC)=C1O)C(O)=O 0 0+ NA 199.06009942
GNPS2-PRIVATE-30314d708351465da8dae2adcc63a3e7 Syringic acid COC1=CC(=CC(OC)=C1O)C(O)=O 0 1+ NA 163.03895942
GNPS2-PRIVATE-8ed83165e5b7416193651ca9d5f5e783 Phenylpropionylglycine OC(=O)CNC(=O)CCC1=CC=CC=C1 0 0+ NA 208.096819276
GNPS2-PRIVATE-be9da69b3c9d4c4f94b9ad08f145ab7d Phenylpropionylglycine OC(=O)CNC(=O)CCC1=CC=CC=C1 0 1+ NA 190.085703276
GNPS2-PRIVATE-61809e8697cb4ff6b0319236534fbe2f Phenylpropionylglycine OC(=O)CNC(=O)CCC1=CC=CC=C1 0 1+ NA 230.078761276
GNPS2-PRIVATE-ac9910878c8d4f1d8bbf1578f30542c0 Phenylpropionylglycine OC(=O)CNC(=O)CCC1=CC=CC=C1 0 1+ NA 415.186362552
GNPS2-PRIVATE-f4e7878a22b4401f8006698db636960c Phenylpropionylglycine OC(=O)CNC(=O)CCC1=CC=CC=C1 0 1+ NA 246.052701276
GNPS2-PRIVATE-83b927ab755f4cbba7020c35d33c2c6e Sinapic acid COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O 0 0+ NA 224.068473484
GNPS2-PRIVATE-8b49a247ab464b89be591d09933efbd0 Sinapic acid COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O 0 1+ NA 225.075749484
GNPS2-PRIVATE-5a1cb8aca9e74529aa6eae67011cde63 Sinapic acid COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O 0 1+ NA 207.064633484
GNPS2-PRIVATE-c1ac76403bcd41039f5cd02af72e88bd Sinapic acid COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O 0 1+ NA 471.126164968
GNPS2-PRIVATE-8bba26f4f95b498f9cfcec6dfd428b8e Sinapic acid COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O 0 1+ NA 449.144222968
GNPS2-PRIVATE-8750b9534cdd4a13b961d8957e711058 Phloretin OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 0 1+ NA 274.08412354800004
GNPS2-PRIVATE-ecd2a3e3f9c9424fbc66a0a40f579441 Phloretin OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 0 1+ NA 275.091399548
GNPS2-PRIVATE-3419982468784eca9346e1b3c3d780b2 Morin OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 0 0+ NA 302.04265266
GNPS2-PRIVATE-9fab7cb8ad9c42d2af5599850257fb0b Morin OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 0 1+ NA 303.04992866
GNPS2-PRIVATE-dbf3df609e6643959482545d1d10ada2 Sanguinarine C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1 0 1+ NA 332.09173434809
GNPS2-PRIVATE-62bc53e5124948f3a42619ed205695fc Sanguinarine C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1 0 1+ NA 665.19074469618
GNPS2-PRIVATE-32f58ee648ca4c48b203c7fa7deaf110 Tangeretin COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 0 1+ NA 373.1281789799999
GNPS2-PRIVATE-e770a25ba5544cc79a2bfb6a5794e24b Tangeretin COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 0 1+ NA 355.1170629799999
GNPS2-PRIVATE-52d842a66b3b476ab8a55f80159dd457 Tangeretin COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 0 1+ NA 767.2310239599999
GNPS2-PRIVATE-b282c9972c104e1e84d6836ae63976d0 Tangeretin COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 0 1+ NA 395.1101209799999
GNPS2-PRIVATE-b78556f072a34ee69d881c863e8f5fab Tangeretin COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 0 1+ NA 337.1070389799999
GNPS2-PRIVATE-1ede2b7285644bd8a418f296f67189d3 Tangeretin COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 0 1+ NA 411.08406098
GNPS2-PRIVATE-3f32cd28de144daabc79e49195047544 Tangeretin COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 0 1+ NA 783.2049639599999
GNPS2-PRIVATE-a4b4b889aac54d8aa981f7bd01314eaf Phloridzin OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 0+ NA 436.1369469679999
GNPS2-PRIVATE-c1d01d2900464fe09b41f81eac0e214a Phloridzin OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 437.1442229679999
GNPS2-PRIVATE-a7a9070863274293a91ece08f0dc13ff Phloridzin OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 459.1261649679999
GNPS2-PRIVATE-200540d1f5084350ac181cb7df4d9c6c Phloridzin OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O 0 1+ NA 475.1001049679999
GNPS2-PRIVATE-55a2c3524cab45c4b6e101ed322c2806 Calycosin 7-galactoside COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O 0 0+ NA 446.1212969039999
GNPS2-PRIVATE-ee8718d864fb459b9ffd40433af0679f Calycosin 7-galactoside COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O 0 1+ NA 447.1285729039999
GNPS2-PRIVATE-41eec93919004f7da18d12ef33cad6c2 Calycosin 7-galactoside COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O 0 1+ NA 429.1174569039999
GNPS2-PRIVATE-528b1e85ce424104a4ea258fe8bf880c Calycosin 7-galactoside COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O 0 1+ NA 915.231811808
GNPS2-PRIVATE-f398b76e3bbc43bba0482a29de4d47e5 Calycosin 7-galactoside COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O 0 1+ NA 469.1105149039999
GNPS2-PRIVATE-5c25d4ae67944f45b014f31b4e9deb97 Calycosin 7-galactoside COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O 0 1+ NA 893.2498698079999
GNPS2-PRIVATE-21d79fb8273c4941b6ce2fc5d4eb28b6 Calycosin 7-galactoside COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O 0 1+ NA 485.0844549039999
GNPS2-PRIVATE-6b1887d681f3447d94d26b10c8b36866 Calycosin 7-galactoside COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O 0 1+ NA 931.2057518079998
GNPS2-PRIVATE-1c4b4201f4974d32a57c7e33e425341d Formononetin COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 0 0+ NA 268.073558864
GNPS2-PRIVATE-171912b102db4e15ba47022af5902d9f Formononetin COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 0 1+ NA 269.080834864
GNPS2-PRIVATE-aae3957690904bc4acd7b8de8a7bbb6c Formononetin COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 0 1+ NA 559.1363357280001
GNPS2-PRIVATE-6f5fd114e75b4698bcc46b38ab094918 Formononetin COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 0 1+ NA 291.062776864
GNPS2-PRIVATE-91e186aee76c4923bd7f8f7ef1009abd Formononetin COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O 0 1+ NA 307.036716864
GNPS2-PRIVATE-75c388d3374e4c50a8d0985e832e0406 (+)-Catechin O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 0 1+ NA 291.086314168
GNPS2-PRIVATE-a344ef5b955848228e35333145b39a53 (+)-Catechin O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 0 1+ NA 255.065174168
GNPS2-PRIVATE-46eb8266a12949c6b6bd6cbb1f187743 Solasodine CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 0 0+ NA 413.329379616
GNPS2-PRIVATE-e0ec85b2f9fc43ea8c451fb545ae6097 Solasodine CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 0 1+ NA 414.336655616
GNPS2-PRIVATE-915a9897cef64900baa2548029af7f7b Solasodine CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 0 1+ NA 396.325539616
GNPS2-PRIVATE-2d21968d586144fd82b57d22dc8144b0 Trifolirhizin OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O 0 1+ NA 446.1212969039999
GNPS2-PRIVATE-a9dbaec5e62d406bb7f5ccab576376c6 Trifolirhizin OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O 0 1+ NA 447.1285729039999
GNPS2-PRIVATE-b4b075c4bfd24940b6a494db5010bd1d Trifolirhizin OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O 0 1+ NA 915.231811808
GNPS2-PRIVATE-c3ae3d8da7d44e80806e7a8b328d8928 Trifolirhizin OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O 0 1+ NA 469.1105149039999
GNPS2-PRIVATE-1945110a62ad485bbf484b5dbfa4a0d4 Trifolirhizin OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O 0 1+ NA 485.0844549039999
GNPS2-PRIVATE-9472caa98c0d487581e066a7d0f8b3f7 Nomilin CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C 0 1+ NA 515.227558668
GNPS2-PRIVATE-3f77cf72c62745de86b8349d5c6588ae Nomilin CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C 0 1+ NA 497.216442668
GNPS2-PRIVATE-b8d4cf7259bf42bc8c79b894a858b9ac Nomilin CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C 0 1+ NA 537.209500668
GNPS2-PRIVATE-509266ef5606437a82776d3cd28a696d Nomilin CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C 0 1+ NA 553.183440668
GNPS2-PRIVATE-538538dbc2f84295afb58fbd91c56728 Cucurbitacin B CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C 0 1+ NA 559.326544432
GNPS2-PRIVATE-bbf42d0edf214b429dfbbb563c8f894a Cucurbitacin B CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C 0 1+ NA 581.308486432
GNPS2-PRIVATE-aeab8c9975c44a1fa88e4621c1f03a40 Cucurbitacin B CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C 0 1+ NA 597.282426432
nf_output/networking/ 0000755 0000000 0000000 00000000000 14701261007 013764 5 ustar root root nf_output/networking/network_singletons.graphml 0000644 0000000 0000000 00003517673 14701260747 021336 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
517.316
0.0
0.0
0
37
Ganoderic acid A
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
448.101
0.0
0.0
0
42
Luteolin-7-glucoside
OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
199.084
0.0
0.0
0
90
( )-Cotinine
CN1C(CCC1=O)C1=CN=CC=C1
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
Organoheterocyclic compounds
Pyridines and derivatives
Pyrrolidinylpyridines
Nicotinic acid alkaloids|Ornithine alkaloids
Pyridine alkaloids|Pyrrolidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
290.09
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
255.157
0.0
0.0
0
110
n-Butyl acetate
CCCCOC(C)=O
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
Organic acids and derivatives
Carboxylic acids and derivatives
Carboxylic acid derivatives
Fatty esters
Wax monoesters
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
957.505
0.0
0.0
0
14
Madecassoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
167.056
0.0
0.0
0
16
3-Methylxanthine
CN1C2=C(NC=N2)C(=O)NC1=O
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
396.326
0.0
0.0
0
17
Solasodine
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal alkaloids
Pseudoalkaloids
Steroidal alkaloids
Alkaloids|Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.129
0.0
0.0
0
12
3 -Hydroxytyrosol 3 -Glucuronide
C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
447.129
0.0
0.0
0
42
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
395.145
0.0
0.0
0
51
N-Acetyl Serotonin Beta-D-Glucuronide
CC(=O)NCCC1=CNC2=C1C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15+,16-,18+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
233.128
0.0
0.0
0
4
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.086
0.0
0.0
0
11
Hesperetin
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
413.329
0.0
0.0
0
17
Solasodine
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal alkaloids
Pseudoalkaloids
Steroidal alkaloids
Alkaloids|Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
359.147
0.0
0.0
0
41
1,3,5-Trimethoxybenzene
COC1=CC(OC)=CC(OC)=C1
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
Benzenoids
Phenol ethers
Anisoles
Phloroglucinols
Acyl phloroglucinols
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
192.042
0.0
0.0
0
32
p-Octopamine
NC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
trans-Resveratrol-4'-O-D-Glucuronide
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
Phenylpropanoids and polyketides
Stilbenes
Stilbene glycosides
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
519.201
0.0
0.0
0
8
(-)-Gossypol
CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Cadinane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
501.19
0.0
0.0
0
8
(-)-Gossypol
CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Cadinane sesquiterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Genistein 7-Beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
341.168
0.0
0.0
0
143
Betonicine
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
619.142
0.0
0.0
0
131
Narirutin
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
204.102
0.0
0.0
0
8
3-Indolebutyric acid
OC(=O)CCCC1=CNC2=C1C=CC=C2
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
243.099
0.0
0.0
0
11
Ethyl propionate
CCOC(=O)CC
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
Organic acids and derivatives
Carboxylic acids and derivatives
Carboxylic acid derivatives
Fatty esters
Wax monoesters
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
637.419
0.0
0.0
0
23
Dihydrocapsaicin
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
103.038
0.0
0.0
0
8
2,4-Dihydroxybutanoic acid
OCCC(O)C(O)=O
InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
Organic acids and derivatives
Hydroxy acids and derivatives
Short-chain hydroxy acids and derivatives
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
233.154
0.0
0.0
0
29
Costunolide
C\\C1=C\\CC\\C(C)=C/C2OC(=O)C(=C)C2CC1
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9-
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Germacrane sesquiterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
465.212
0.0
0.0
0
108
4-hydroxyestradiol 4-O-beta-D-Glucuronide
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI=1S/C24H32O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,16-19,21,23,25-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,16+,17+,18+,19-,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.086
0.0
0.0
0
10
( )-Catechin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
191.118
0.0
0.0
0
4
5-Methoxytryptamine
COC1=CC2=C(NC=C2CCN)C=C1
InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Tryptamines and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.108
0.0
0.0
0
128
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
475.233
0.0
0.0
0
19
norethindrone b-D-Glucuronide
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35
InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,12,15-22,24,28-30H,4-11H2,2H3,(H,31,32)/t15-,16+,17+,18-,19-,20-,21+,22-,24-,25-,26-/m0/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
341.087
0.0
0.0
0
24
Aesculin
OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
Phenylpropanoids and polyketides
Coumarins and derivatives
Coumarin glycosides
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
247.132
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
186.091
0.0
0.0
0
8
3-Indolebutyric acid
OC(=O)CCCC1=CNC2=C1C=CC=C2
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.082
0.0
0.0
0
53
Quercetin 3-O-glucuronide
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.108
0.0
0.0
0
76
Orientin
OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
374.108
0.0
0.0
0
12
Acetylsalicylic AcidAcyl-Beta-D-glucuronide
CC(=O)OC1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C15H16O10/c1-6(16)23-8-5-3-2-4-7(8)14(22)25-15-11(19)9(17)10(18)12(24-15)13(20)21/h2-5,9-12,15,17-19H,1H3,(H,20,21)/t9-,10-,11+,12-,15-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
559.327
0.0
0.0
0
37
Cucurbitacin B
CC(=O)OC(C)(C)\\C=C\\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+
Lipids and lipid-like molecules
Steroids and steroid derivatives
Cucurbitacins
Triterpenoids
Cucurbitane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
597.181
0.0
0.0
0
66
Eriocitrin
[H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
Benzenoids
Naphthalenes
Phenylnaphthalenes
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
302.043
0.0
0.0
0
88
Morin
OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
505.176
0.0
0.0
0
24
Maltotriose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Disaccharides|Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
247.107
0.0
0.0
0
102
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.134
0.0
0.0
0
53
Cotinine N-Alpha-D-Glucuronide
CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@@H]3C(C([C@@H](C(O3)C(=O)[O-])O)O)O
InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11?,12-,13?,14?,15-/m0/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
417.118
0.0
0.0
0
76
Puerarin
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid C-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
280.092
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
489.357
0.0
0.0
0
14
Asiatic acid
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
635.137
0.0
0.0
0
131
Eriocitrin
[H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
Benzenoids
Naphthalenes
Phenylnaphthalenes
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
147.065
0.0
0.0
0
26
L-Iditol
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
316.103
0.0
0.0
0
12
Benzoic Acid Acyl-b-D-glucuronide
C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
457.17
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
171.138
0.0
0.0
0
83
delta-Decalactone
CCCCCC1CCCC(=O)O1
InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
Organoheterocyclic compounds
Lactones
Delta valerolactones
Fatty esters
Lactones
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
319.045
0.0
0.0
0
88
Myricetin
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
277.179
0.0
0.0
0
95
Gingerol
CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
Benzenoids
Phenols
Methoxyphenols
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.058
0.0
0.0
0
61
1,5-Anhydrosorbitol
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
610.19
0.0
0.0
0
66
Hesperetin 7-neohesperidoside
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
603.168
0.0
0.0
0
58
Naringin
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
626.353
0.0
0.0
0
27
Glycohyodeoxycholic Acid 3-O-Beta-Glucuronide Disodium Salt
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C32H51NO11/c1-15(4-7-23(35)33-14-24(36)37)18-5-6-19-17-13-22(34)21-12-16(8-10-32(21,3)20(17)9-11-31(18,19)2)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16?,17+,18-,19+,20+,21+,22+,25+,26+,27-,28+,30-,31-,32-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
486.972
0.0
0.0
0
68
Triclosan O-beta-D-Glucuronide
C1=CC(=C(C=C1Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC3=C(C=C(C=C3)Cl)Cl
InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
98
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
330.118
0.0
0.0
0
12
Dopamine 3-Beta-D-Glucuronide
C1=CC(=C(C=C1CCN)O[C@H]2C(C([C@@H](C(O2)C(=O)O)O)O)O)O
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9?,10-,11?,12?,14+/m0/s1
nan
nan
nan
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.161
0.0
0.0
0
30
Rutin
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
453.336
0.0
0.0
0
14
Glycyrrhetinic acid
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.102
0.0
0.0
0
49
Neochlorogenic acid
OC1CC(O)(CC(OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)C1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
177.102
0.0
0.0
0
18
( )-Cotinine
CN1C(CCC1=O)C1=CN=CC=C1
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
Organoheterocyclic compounds
Pyridines and derivatives
Pyrrolidinylpyridines
Nicotinic acid alkaloids|Ornithine alkaloids
Pyridine alkaloids|Pyrrolidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
160.133
0.0
0.0
0
29
DL-2-Aminooctanoic acid
CCCCCCC(N)C(O)=O
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates|Small peptides
Amino fatty acids|Aminoacids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
228.079
0.0
0.0
0
77
Resveratrol
OC1=CC=C(\\C=C\\C2=CC(O)=CC(O)=C2)C=C1
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
nan
nan
nan
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
184.986
0.0
0.0
0
94
Di-2-propenyl disulfide, 9CI
C=CCSSCC=C
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
nan
nan
nan
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
527.049
0.0
0.0
0
119
Genistein 7-Beta-D-Glucuronide 4 -Sulfate
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O
InChI=1S/C21H18O14S/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1
nan
nan
nan
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
239.091
0.0
0.0
0
86
3,4,5-Trimethoxycinnamic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1OC
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
120.066
0.0
0.0
0
8
L-Allothreonine
C[C@H](O)[C@H](N)C(O)=O
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
463.087
0.0
0.0
0
53
Luteolin 7-O-Glucuronide
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
229.122
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
102.054
0.0
0.0
0
8
L-Allothreonine
C[C@H](O)[C@H](N)C(O)=O
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
609.181
0.0
0.0
0
30
Diosmin
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.341
0.0
0.0
0
14
6beta-Hydroxyasiatic acid
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
981.503
0.0
0.0
0
52
Asiaticoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
207.065
0.0
0.0
0
50
Scoparone
COC1=C(OC)C=C2C=CC(=O)OC2=C1
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
nan
nan
nan
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
259.104
0.0
0.0
0
6
AICA-riboside
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
nan
nan
nan
Nucleosides
nan
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.157
0.0
0.0
0
110
2-Ethylbutyric Acid
CCC(CC)C(O)=O
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Branched fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.102
0.0
0.0
0
49
Cryptochlorogenic acid
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
332.134
0.0
0.0
0
12
Tyrosol Glucuronide
C1=CC(=CC=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
162.032
0.0
0.0
0
11
Umbelliferone
OC1=CC2=C(C=C1)C=CC(=O)O2
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
238.084
0.0
0.0
0
86
3,4,5-Trimethoxycinnamic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1OC
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
193.099
0.0
0.0
0
18
(S)-Citronellal
C[C@H](CCC=C(C)C)CC=O
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
Acyclic monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
106
5,7-Dihydroxyflavone
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
411.126
0.0
0.0
0
45
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
410.173
0.0
0.0
0
35
alpha-Mangostin
COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C
InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
Organoheterocyclic compounds
Benzopyrans
1-benzopyrans
Xanthones
Plant xanthones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
415.321
0.0
0.0
0
17
Diosgenin
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Steroids
Spirostane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
302.123
0.0
0.0
0
12
P-cresol glucuronide
CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
193.05
0.0
0.0
0
32
Scopoletin
COC1=C(O)C=C2OC(=O)C=CC2=C1
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
151.037
0.0
0.0
0
72
3-Hydroxy-4,5-dimethyl-2(5H)-furanone
CC1OC(=O)C(O)=C1C
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3
Organoheterocyclic compounds
Dihydrofurans
Furanones
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
245.077
0.0
0.0
0
79
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
224.068
0.0
0.0
0
132
Sinapic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
205.195
0.0
0.0
0
135
trans-Nerolidol
CC(C)=CCCC(C)=CCCC(C)(O)C=C
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids|Monoterpenoids
Acyclic monoterpenoids|Farnesane sesquiterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
602.353
0.0
0.0
0
89
Beta-Muricholic Acid Glucuronide Conjugate 4
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23+,24+,25-,26+,28-,29-,30-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
225.076
0.0
0.0
0
132
Sinapic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
227.066
0.0
0.0
0
79
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
465.212
0.0
0.0
0
14
Estriol 16 -( -D-Glucuronide)
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
275.103
0.0
0.0
0
64
Trigonelline
C[N+]1=CC=CC(=C1)C([O-])=O
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
915.232
0.0
0.0
0
33
Trifolirhizin
OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
Phenylpropanoids and polyketides
Isoflavonoids
Furanoisoflavonoids
Isoflavonoids
Pterocarpan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
354.095
0.0
0.0
0
2
Neochlorogenic acid
OC1CC(O)(CC(OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)C1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.144
0.0
0.0
0
78
Agnuside
OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.05
0.0
0.0
0
88
Morin
OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
357.082
0.0
0.0
0
124
Caffeic Acid 3-beta-D-Glucuronide
C1=CC(=C(C=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
431.097
0.0
0.0
0
53
Chrysin 7-Glucuronide
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
413.105
0.0
0.0
0
39
Monotropein
OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
823.411
0.0
0.0
0
14
Glycyrrhizin
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
514.338
0.0
0.0
0
27
Pregnanediol-3-Glucuronide
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C)O
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
511.054
0.0
0.0
0
119
Daidzein7-Beta-D-Glucuronide4 -SulfateDisodiumSalt
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O
InChI=1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
155.034
0.0
0.0
0
8
2,4-Dihydroxybenzoic Acid
OC(=O)C1=C(O)C=C(O)C=C1
InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.086
0.0
0.0
0
10
(-)-Epicatechin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
633.143
0.0
0.0
0
58
Rutin
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
259.079
0.0
0.0
0
87
Propyl Beta-D-Glucuronide
CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI=1S/C9H16O7/c1-2-3-15-9-6(12)4(10)5(11)7(16-9)8(13)14/h4-7,9-12H,2-3H2,1H3,(H,13,14)/t4-,5-,6+,7-,9+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
153.055
0.0
0.0
0
11
2',4'-Dihydroxyacetophenone
OCC(=O)C1=CC=C(O)C=C1
InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
749.25
0.0
0.0
0
8
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.071
0.0
0.0
0
50
Angelicin
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
447.092
0.0
0.0
0
53
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
647.379
0.0
0.0
0
14
Glycyrrhetic Acid 3-O-Beta-D-Glucuronide
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
581.188
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.113
0.0
0.0
0
53
Genistin
OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
959.521
0.0
0.0
0
14
Asiaticoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
319.186
0.0
0.0
0
143
Betonicine
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
437.144
0.0
0.0
0
10
Phloridzin
OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
359.149
0.0
0.0
0
41
(-)-Matairesinol
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
215.118
0.0
0.0
0
4
Harmaline
COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1
InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
nan
nan
nan
Tryptophan alkaloids
Carboline alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
458.166
0.0
0.0
0
24
Amygdalin
OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
184.985
0.0
0.0
0
94
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
481.166
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
201.984
0.0
0.0
0
102
Cysteine-S-sulfate
N[C@@H](CSS(O)(=O)=O)C(O)=O
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
332.092
0.0
0.0
0
62
Sanguinarine
C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1
InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
Alkaloids and derivatives
Benzophenanthridine alkaloids
Quaternary benzophenanthridine alkaloids
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
581.186
0.0
0.0
0
66
Narirutin
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
232.121
0.0
0.0
0
4
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
465.103
0.0
0.0
0
24
Quercetin 3-galactoside
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
368.126
0.0
0.0
0
11
Curcumin
COC1=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
270.118
0.0
0.0
0
12
Propylene Glycol 1-Glucuronide (MixtureofDiastereomers)
CC(COC1C(C(C(C(O1)C(=O)O)O)O)O)O
InChI=1S/C9H16O8/c1-3(10)2-16-9-6(13)4(11)5(12)7(17-9)8(14)15/h3-7,9-13H,2H2,1H3,(H,14,15)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
nan
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
605.311
0.0
0.0
0
10
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
499.305
0.0
0.0
0
37
Ganoderic acid A
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
313.145
0.0
0.0
0
7
3-Indoleacetonitrile
N#CCC1=CNC2=C1C=CC=C2
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Small peptides
Aminoacids
Amino acids and Peptides|Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
330.118
0.0
0.0
0
12
Dopamine 4-Beta-D-Glucuronide
C1=CC(=C(C=C1CCN)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
218.067
0.0
0.0
0
147
Neopterin
NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Pseudoalkaloids
pteridine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
626.354
0.0
0.0
0
27
Glycochenodeoxycholic Acid-3-O-Beta-glucuronide
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
661.395
0.0
0.0
0
14
Gypsogenin-3-O-glucuronide
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O
InChI=1S/C37H56O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,19,21-28,30,39-41H,9-18H2,1-7H3,(H,43,44)/t21-,22+,23+,24-,25-,26-,27+,28-,30+,33-,34-,35+,36+,37-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
165.069
0.0
0.0
0
102
S-(2-Aminoethyl)-L-cysteine
NCCSCC(N)C(O)=O
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
cis Resveratrol 4 -O-Beta-D-Glucuronide
C1=CC(=CC=C1/C=C\\C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1
Phenylpropanoids and polyketides
Stilbenes
Stilbene glycosides
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
186.002
0.0
0.0
0
25
3-Methylsulfinylpropyl isothiocyanate
CS(=O)CCCN=C=S
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
328.154
0.0
0.0
0
84
Boldine
COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3
nan
nan
nan
Tyrosine alkaloids
Aporphine alkaloids|Isoquinoline alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.039
0.0
0.0
0
11
Umbelliferone
OC1=CC2=C(C=C1)C=CC(=O)O2
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
388.124
0.0
0.0
0
12
Ferulic Acid 4-O-beta-D-Glucuronide
COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
157.097
0.0
0.0
0
13
N2-Acetylornithine
CC(=O)N[C@@H](CCCN)C(O)=O
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
269.044
0.0
0.0
0
11
Coumesterol
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Coumestans
Isoflavonoids
Coumestan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
419.134
0.0
0.0
0
127
Aloin
OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
nan
nan
nan
Polycyclic aromatic polyketides
Anthraquinones and anthrones
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.258
0.0
0.0
0
135
Terpinolene
CC(C)=C1CCC(C)=CC1
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
394.142
0.0
0.0
0
74
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
290.175
0.0
0.0
0
109
Atropine
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
nan
nan
nan
Ornithine alkaloids
Tropane alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
953.726
0.0
0.0
0
51
Thyroxine 4 -O-beta-D-Glucuronide
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I)I)C[C@@H](C(=O)O)N
InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21+/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
127.039
0.0
0.0
0
46
Maltol
CC1=C(O)C(=O)C=CO1
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Baicalin
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
310.092
0.0
0.0
0
108
4-HydroxyindoleO-b-D-Glucuronide
C1=CC2=C(C=CN2)C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-3-1-2-7-6(8)4-5-15-7/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
nan
nan
nan
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
482.121
0.0
0.0
0
60
Silibinin
COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
nan
nan
nan
Lignans|Flavonoids
Dihydroflavonols|Flavonolignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
50
Genistein
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
247.144
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
553.337
0.0
0.0
0
14
lithocholic acid 3-O-glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C
InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
211.083
0.0
0.0
0
16
1,3,7-Trimethyluric acid
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.197
0.0
0.0
0
66
Hesperidine
COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
285.148
0.0
0.0
0
10
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
184.985
0.0
0.0
0
94
Di-2-propenyl disulfide, 9CI
C=CCSSCC=C
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.055
0.0
0.0
0
11
Luteolin
OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
516.127
0.0
0.0
0
49
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
229.086
0.0
0.0
0
11
Resveratrol
OC1=CC=C(\\C=C\\C2=CC(O)=CC(O)=C2)C=C1
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
nan
nan
nan
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
268.037
0.0
0.0
0
11
Coumesterol
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Coumestans
Isoflavonoids
Coumestan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
581.186
0.0
0.0
0
66
Naringin
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
214.107
0.0
0.0
0
29
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
321.097
0.0
0.0
0
108
1-Naphthol Beta-D-Glucuronide
C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
459.184
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
397.111
0.0
0.0
0
39
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.201
0.0
0.0
0
14
Estrone-3-Glucuronide
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
450.139
0.0
0.0
0
7
monobenzyl phthalate b-D-glucuronide
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C21H20O10/c22-14-15(23)17(18(25)26)30-21(16(14)24)31-20(28)13-9-5-4-8-12(13)19(27)29-10-11-6-2-1-3-7-11/h1-9,14-17,21-24H,10H2,(H,25,26)/t14-,15-,16+,17-,21-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.075
0.0
0.0
0
10
(-)-Epicatechin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
252.078
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
205.06
0.0
0.0
0
45
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
649.218
0.0
0.0
0
24
Maltotetraose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
154.086
0.0
0.0
0
8
p-Octopamine
NC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
285.076
0.0
0.0
0
115
Biochanin A
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
269.126
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
199.021
0.0
0.0
0
90
D-Glucurono-6,3-lactone
O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O
InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1
Organoheterocyclic compounds
Furofurans
Isosorbides
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
309.178
0.0
0.0
0
81
Proline Beta
C[N+]1(C)CCC[C@H]1C([O-])=O
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
341.138
0.0
0.0
0
41
(-)-Matairesinol
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
186.983
0.0
0.0
0
25
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
269.081
0.0
0.0
0
115
Formononetin
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
206.067
0.0
0.0
0
45
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
553.337
0.0
0.0
0
14
lithocholic Acid 24-Acyl-O-beta-D-glucuronide
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
192.042
0.0
0.0
0
32
p-Octopamine
NC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.993
0.0
0.0
0
25
Benzyl isothiocyanate
S=C=NCC1=CC=CC=C1
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
159.026
0.0
0.0
0
8
Threonic acid
C(C(C(C(=O)O)O)O)O
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Fatty Acids and Conjugates|Saccharides
Hydroxy fatty acids|Monosaccharides
Carbohydrates|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
285.137
0.0
0.0
0
44
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
306.206
0.0
0.0
0
23
Capsaicin
COC1=C(O)C=CC(CNC(=O)CCCC\\C=C\\C(C)C)=C1
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
453.336
0.0
0.0
0
14
Asiatic acid
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
463.087
0.0
0.0
0
53
Kaempferol 3-glucuronide
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
167.056
0.0
0.0
0
16
7-Methylxanthine
CN1C=NC2=C1C(=O)NC(=O)N2
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
310.092
0.0
0.0
0
73
Indoxyl glucuronide
C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
411.18
0.0
0.0
0
35
alpha-Mangostin
COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C
InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
Organoheterocyclic compounds
Benzopyrans
1-benzopyrans
Xanthones
Plant xanthones
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
167.056
0.0
0.0
0
16
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
227.177
0.0
0.0
0
130
-Caryophyllene
[H][C@]12CC(C)(C)[C@]1([H])CC\\C(C)=C\\CCC2=C
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Caryophyllane sesquiterpenoids
Terpenoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
199.083
0.0
0.0
0
90
( )-Cotinine
CN1C(CCC1=O)C1=CN=CC=C1
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
Organoheterocyclic compounds
Pyridines and derivatives
Pyrrolidinylpyridines
Nicotinic acid alkaloids|Ornithine alkaloids
Pyridine alkaloids|Pyrrolidine alkaloids
Alkaloids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
167.07
0.0
0.0
0
22
Tropate
OCC(C(O)=O)C1=CC=CC=C1
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Organic acids and derivatives
Hydroxy acids and derivatives
Beta hydroxy acids and derivatives
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
175.108
0.0
0.0
0
13
N2-Acetylornithine
CC(=O)N[C@@H](CCCN)C(O)=O
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
499.123
0.0
0.0
0
49
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.075
0.0
0.0
0
8
Cassiastearoptene
COC1=CC=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
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
472.218
0.0
0.0
0
7
mono-2-ethylhexyl phthalate glucuronide
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C22H30O10/c1-3-5-8-12(4-2)11-30-20(28)13-9-6-7-10-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h6-7,9-10,12,15-18,22-25H,3-5,8,11H2,1-2H3,(H,26,27)/t12?,15-,16-,17+,18-,22-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.347
0.0
0.0
0
14
Glycyrrhetinic acid
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.076
0.0
0.0
0
11
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
190.086
0.0
0.0
0
133
Methyl 3-indolyacetate
COC(=O)CC1=CNC2=C1C=CC=C2
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Indolyl carboxylic acids and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
205.195
0.0
0.0
0
70
( )- -Bisabolol
[H][C@@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Bisabolane sesquiterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
377.101
0.0
0.0
0
147
1-Hydroxypyrene beta-D-Glucuronide
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1
nan
nan
nan
Phenanthrenoids
Phenanthrenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
154.027
0.0
0.0
0
8
Gentisic acid
OC(=O)C1=C(O)C=CC(O)=C1
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
586.358
0.0
0.0
0
27
Ursodeoxycholic Acid-3-O-Beta-D-glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.1
0.0
0.0
0
9
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
150.091
0.0
0.0
0
11
D-synephrine
CNC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
167.07
0.0
0.0
0
22
Tropate
OCC(C(O)=O)C1=CC=CC=C1
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Organic acids and derivatives
Hydroxy acids and derivatives
Beta hydroxy acids and derivatives
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
215.142
0.0
0.0
0
29
Costunolide
C\\C1=C\\CC\\C(C)=C/C2OC(=O)C(=C)C2CC1
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9-
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Germacrane sesquiterpenoids
Terpenoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
104.071
0.0
0.0
0
13
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
156.069
0.0
0.0
0
139
3-Indoleacetonitrile
N#CCC1=CNC2=C1C=CC=C2
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Small peptides
Aminoacids
Amino acids and Peptides|Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
181.071
0.0
0.0
0
16
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
354.118
0.0
0.0
0
51
5-HydroxyTryptophol beta-D-Glucuronide
C1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=CN2)CCO
InChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
275.091
0.0
0.0
0
10
Phloretin
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
Phenylpropanoids and polyketides
Linear 1,3-diarylpropanoids
Chalcones and dihydrochalcones
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
395.11
0.0
0.0
0
65
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
254.058
0.0
0.0
0
106
5,7-Dihydroxyflavone
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
401.123
0.0
0.0
0
127
Aloin
OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
nan
nan
nan
Polycyclic aromatic polyketides
Anthraquinones and anthrones
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
469.331
0.0
0.0
0
14
6beta-Hydroxyasiatic acid
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
517.2
0.0
0.0
0
6
AICA-riboside
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
nan
nan
nan
Nucleosides
nan
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
258.11
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
687.286
0.0
0.0
0
41
Secoisolariciresinol diglucoside
COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3
nan
nan
nan
Lignans
Arylnaphthalene and aryltetralin lignans|Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
149.023
0.0
0.0
0
50
Phthalic acid
OC(=O)C1=CC=CC=C1C(O)=O
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Apigenin4'-O-b-D-Glucuronide
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H18O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.227
0.0
0.0
0
129
4 -O-BenzylBisphenolABeta-D-Glucuronide
CC(C)(C1=CC=C(C=C1)OCC2=CC=CC=C2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C28H30O8/c1-28(2,18-8-12-20(13-9-18)34-16-17-6-4-3-5-7-17)19-10-14-21(15-11-19)35-27-24(31)22(29)23(30)25(36-27)26(32)33/h3-15,22-25,27,29-31H,16H2,1-2H3,(H,32,33)/t22-,23-,24+,25-,27+/m0/s1
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.083
0.0
0.0
0
12
3,4-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide
C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1
Phenylpropanoids and polyketides
Tannins
Hydrolyzable tannins
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
443.097
0.0
0.0
0
10
( )-Epicatechin gallate
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
301.109
0.0
0.0
0
11
Berberine
COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC
InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
414.337
0.0
0.0
0
17
Solasodine
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal alkaloids
Pseudoalkaloids
Steroidal alkaloids
Alkaloids|Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
465.25
0.0
0.0
0
4
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
120.08
0.0
0.0
0
78
2-Hydroxyphenethylamine
NCC(O)C1=CC=CC=C1
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
Organic nitrogen compounds
Organonitrogen compounds
Amines
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
50
Daidzein
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
374.1
0.0
0.0
0
156
Casticin
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
416.155
0.0
0.0
0
7
monobutyl phthalate acyl-b-D-glucuronide
CCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C18H22O10/c1-2-3-8-26-16(24)9-6-4-5-7-10(9)17(25)28-18-13(21)11(19)12(20)14(27-18)15(22)23/h4-7,11-14,18-21H,2-3,8H2,1H3,(H,22,23)/t11-,12-,13+,14-,18-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.153
0.0
0.0
0
41
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
284.068
0.0
0.0
0
115
Biochanin A
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
222.068
0.0
0.0
0
106
Flavone
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
406.126
0.0
0.0
0
125
(S)-Naproxen Acyl-Beta-D-glucuronide
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14-,15-,16+,17-,20-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.128
0.0
0.0
0
67
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
289.07
0.0
0.0
0
10
(-)-Epigallocatechin
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
537.195
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
171.026
0.0
0.0
0
83
Citramalic acid
CC(O)(CC(O)=O)C(O)=O
InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.105
0.0
0.0
0
128
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
133.065
0.0
0.0
0
62
1,3,5-Trimethoxybenzene
COC1=CC(OC)=CC(OC)=C1
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
Benzenoids
Phenol ethers
Anisoles
Phloroglucinols
Acyl phloroglucinols
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.055
0.0
0.0
0
88
Kaempferol
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
259.169
0.0
0.0
0
70
Gingerol
CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
Benzenoids
Phenols
Methoxyphenols
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
203.095
0.0
0.0
0
8
3-Indolebutyric acid
OC(=O)CCCC1=CNC2=C1C=CC=C2
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
325.143
0.0
0.0
0
10
(R)-Glabridin
CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2
InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3
Phenylpropanoids and polyketides
Isoflavonoids
Pyranoisoflavonoids
Isoflavonoids
Isoflavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
598.213
0.0
0.0
0
129
BisphenolABis-(b-D-glucuronide)
CC(C)(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=C(C=C3)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C27H32O14/c1-27(2,11-3-7-13(8-4-11)38-25-19(32)15(28)17(30)21(40-25)23(34)35)12-5-9-14(10-6-12)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h3-10,15-22,25-26,28-33H,1-2H3,(H,34,35)(H,36,37)/t15-,16?,17-,18-,19+,20?,21-,22-,25+,26+/m0/s1
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.108
0.0
0.0
0
30
Quercitrin
C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
286.048
0.0
0.0
0
50
Luteolin
OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
449.217
0.0
0.0
0
108
Estradiol 3-( -D-Glucuronide)
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
377.081
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.405
0.0
0.0
0
23
Capsaicin
COC1=C(O)C=CC(CNC(=O)CCCC\\C=C\\C(C)C)=C1
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
515.228
0.0
0.0
0
56
Nomilin
CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Limonoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
459.092
0.0
0.0
0
10
(-)-Epigallocatechin-3-gallate
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
165.055
0.0
0.0
0
8
m-Coumaric acid
OC(=O)\\C=C\\C1=CC(O)=CC=C1
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
197.09
0.0
0.0
0
9
L-Theanine
CCNC(=O)CC[C@H](N)C(O)=O
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids|Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
190.086
0.0
0.0
0
133
Methyl 3-indolyacetate
COC(=O)CC1=CNC2=C1C=CC=C2
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Indolyl carboxylic acids and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
171.026
0.0
0.0
0
83
Citramalic acid
CC(O)(CC(O)=O)C(O)=O
InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
565.134
0.0
0.0
0
10
Theaflavin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.118
0.0
0.0
0
66
Hesperetin 3 -O-Beta-D-Glucuronide
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
139.039
0.0
0.0
0
50
3,4-Dihydroxybenzaldehyde
OC1=CC=C(C=O)C=C1O
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
390.135
0.0
0.0
0
12
Dihydro Isoferulic Acid 3-O-beta-D-Glucuronide
COC1=C(C=C(C=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C16H20O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
767.231
0.0
0.0
0
65
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
422.181
0.0
0.0
0
129
BisphenolABeta-D-Glucuronide
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.039
0.0
0.0
0
11
Angelicin
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
571.28
0.0
0.0
0
44
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
183.051
0.0
0.0
0
16
1-Methyluric acid
CN1C(=O)NC2=C(NC(=O)N2)C1=O
InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
286.048
0.0
0.0
0
88
Kaempferol
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
207.065
0.0
0.0
0
8
Sinapic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
270.053
0.0
0.0
0
50
Genistein
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
689.211
0.0
0.0
0
39
Maltotetraose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Polysaccharides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.134
0.0
0.0
0
51
Serotonin beta-D-Glucuronide
C1=CC2=C(C=C1O[C@H]3C(C([C@@H](C(O3)C(=O)O)O)O)O)C(C=N2)CCN
InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-7,11-14,16,19-21H,3-4,17H2,(H,22,23)/t7?,11?,12-,13?,14?,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
301.071
0.0
0.0
0
137
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
180.052
0.0
0.0
0
6
Isoxanthopterin
NC1=NC(=O)C2=C(N1)NC(=O)C=N2
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Pseudoalkaloids
pteridine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
180.99
0.0
0.0
0
72
Kojic acid
OCC1=CC(=O)C(O)=CO1
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
436.196
0.0
0.0
0
129
Bisphenol B Mono-b-D-glucuronide
CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI=1S/C22H26O8/c1-3-22(2,12-4-8-14(23)9-5-12)13-6-10-15(11-7-13)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h4-11,16-19,21,23-26H,3H2,1-2H3,(H,27,28)
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
210.075
0.0
0.0
0
16
1,3,7-Trimethyluric acid
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
339.155
0.0
0.0
0
53
nicotine N-b-D-Glucuronide
CN1CCC[C@H]1C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
483.129
0.0
0.0
0
60
Silibinin
COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
nan
nan
nan
Lignans|Flavonoids
Dihydroflavonols|Flavonolignans
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
336.053
0.0
0.0
0
94
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
539.116
0.0
0.0
0
82
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
517.134
0.0
0.0
0
49
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
417.118
0.0
0.0
0
53
Daidzin
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
162.021
0.0
0.0
0
120
S-Carboxymethyl-L-cysteine
NC(CSCC(O)=O)C(O)=O
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
354.095
0.0
0.0
0
2
Chlorogenic acid
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
465.103
0.0
0.0
0
30
Myricitrin
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Apigenin 7-O-Glucuronide
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
206.058
0.0
0.0
0
50
Scoparone
COC1=C(OC)C=C2C=CC(=O)OC2=C1
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
nan
nan
nan
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
152.047
0.0
0.0
0
20
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
647.379
0.0
0.0
0
14
18alpha-Glycyrrhetinic Acid 3-O-beta-D-Glucuronide
C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21+,22+,23+,24+,25-,26+,27-,29-,32-,33+,34+,35-,36-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
300.29
0.0
0.0
0
8
Sphingosine
CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Organic nitrogen compounds
Organonitrogen compounds
Amines
Sphingolipids
Sphingoid bases
Fatty acids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.322
0.0
0.0
0
27
pregnanolone 3-b-D-glucuronide
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C
InChI=1S/C27H42O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h14-23,25,29-31H,4-12H2,1-3H3,(H,32,33)/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23+,25-,26+,27-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
138.091
0.0
0.0
0
8
2-Hydroxyphenethylamine
NCC(O)C1=CC=CC=C1
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
Organic nitrogen compounds
Organonitrogen compounds
Amines
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.165
0.0
0.0
0
24
Maltotriose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Disaccharides|Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
997.498
0.0
0.0
0
52
Madecassoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
633.179
0.0
0.0
0
58
Hesperetin 7-neohesperidoside
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
121.064
0.0
0.0
0
62
Tyrosol
OCCC1=CC=C(O)C=C1
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
Benzenoids
Phenols
Tyrosols and derivatives
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
397.31
0.0
0.0
0
17
Diosgenin
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Steroids
Spirostane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
539.249
0.0
0.0
0
19
Cortisol 21-Beta-D-Glucuronide
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C)O
InChI=1S/C27H38O11/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35/h9,14-16,18-22,24,29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35)/t14-,15-,16-,18+,19-,20-,21+,22-,24+,25-,26-,27-/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
527.158
0.0
0.0
0
39
Maltotriose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Disaccharides|Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.197
0.0
0.0
0
81
Proline Beta
C[N+]1(C)CCC[C@H]1C([O-])=O
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
cis-Resveratrol 3-O-Beta-D-Glucuronide
C1=CC=C(C=C1)O[C@H]2[C@@H](C([C@@H]([C@@](O2)(/C=C\\C3=CC=C(C=C3)O)C(=O)O)O)(O)O)O
InChI=1S/C20H20O9/c21-13-8-6-12(7-9-13)10-11-19(18(24)25)17(23)20(26,27)15(22)16(29-19)28-14-4-2-1-3-5-14/h1-11,15-17,21-23,26-27H,(H,24,25)/b11-10-/t15-,16+,17+,19-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.082
0.0
0.0
0
53
isourolithin A-9 Glucuronide
C1=CC2=C(C=C1O)OC(=O)C3=C2C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C19H16O10/c20-7-1-3-9-11-6-8(2-4-10(11)18(26)28-12(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
901.561
0.0
0.0
0
14
Celastrol
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
177.098
0.0
0.0
0
69
Canavanine
N[C@@H](CCONC(N)=N)C(O)=O
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.258
0.0
0.0
0
135
Terpinolene
CC(C)=C1CCC(C)=CC1
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
270.053
0.0
0.0
0
88
Norizalpinin
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1
InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
543.321
0.0
0.0
0
109
Atropine
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
nan
nan
nan
Ornithine alkaloids
Tropane alkaloids
Alkaloids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
289.154
0.0
0.0
0
44
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
374.108
0.0
0.0
0
7
monomethyl phthalate O-beta-D-Glucuronide
COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C15H16O10/c1-23-13(21)6-4-2-3-5-7(6)14(22)25-15-10(18)8(16)9(17)11(24-15)12(19)20/h2-5,8-11,15-18H,1H3,(H,19,20)/t8-,9-,10+,11-,15-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.085
0.0
0.0
0
30
Myricitrin
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
147.068
0.0
0.0
0
77
Indole-3-carbinol
OCC1=CNC2=CC=CC=C12
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
451.284
0.0
0.0
0
14
Celastrol
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.346
0.0
0.0
0
14
Asiatic acid
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.118
0.0
0.0
0
66
rac-Hesperetin 7-O-beta-D-Glucuronide
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t14-,17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
307.081
0.0
0.0
0
10
(+)-Gallocatechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
206.044
0.0
0.0
0
45
(R)-lipoic acid
OC(=O)CCCC[C@@H]1CCSS1
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
Organoheterocyclic compounds
Dithiolanes
Lipoic acids and derivatives
Fatty Acids and Conjugates
Thia fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
270.074
0.0
0.0
0
168
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.098
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
325.113
0.0
0.0
0
24
Levoglucosan
[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
nan
nan
nan
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.201
0.0
0.0
0
56
Limonin
CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Limonoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
633.179
0.0
0.0
0
58
Hesperidine
COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
245.063
0.0
0.0
0
87
Ethyl glucuronide
CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
199.08
0.0
0.0
0
69
Canavanine
N[C@@H](CCONC(N)=N)C(O)=O
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
585.327
0.0
0.0
0
89
Cholic Acid 3-O-Beta-Glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)O)C
InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
197.09
0.0
0.0
0
13
N2-Acetylornithine
CC(=O)N[C@@H](CCCN)C(O)=O
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
541.192
0.0
0.0
0
12
Oleuropein
[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\\C(=C\\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Secoiridoid monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
217.05
0.0
0.0
0
11
Bergapten
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
299.125
0.0
0.0
0
10
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
127.039
0.0
0.0
0
46
Pyrogallol
[H]OC1=CC=CC(O[H])=C1O[H]
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Benzenoids
Phenols
Benzenetriols and derivatives
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
403.139
0.0
0.0
0
67
Nobiletin
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.197
0.0
0.0
0
66
Hesperetin 7-neohesperidoside
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.108
0.0
0.0
0
53
Luteolin-7-glucoside
OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.165
0.0
0.0
0
41
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
232.118
0.0
0.0
0
29
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
194.081
0.0
0.0
0
11
Phenylacetylglycine
OC(=O)CNC(=O)CC1=CC=CC=C1
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.285
0.0
0.0
0
12
Steviol Acyl Glucuronide
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O
InChI=1S/C26H38O9/c1-13-11-25-9-5-14-23(2,15(25)6-10-26(13,33)12-25)7-4-8-24(14,3)22(32)35-21-18(29)16(27)17(28)19(34-21)20(30)31/h14-19,21,27-29,33H,1,4-12H2,2-3H3,(H,30,31)/t14-,15-,16?,17?,18?,19?,21?,23+,24+,25+,26-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Diterpenoids
Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids
Terpenoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
127.039
0.0
0.0
0
46
Maltol
CC1=C(O)C(=O)C=CO1
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
446.085
0.0
0.0
0
119
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
377.084
0.0
0.0
0
82
Chlorogenic acid
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
257.081
0.0
0.0
0
11
Isoliquiritigenin
OC1=CC=C(\\C=C\\C(=O)C2=C(O)C=C(O)C=C2)C=C1
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
Phenylpropanoids and polyketides
Linear 1,3-diarylpropanoids
Chalcones and dihydrochalcones
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
915.232
0.0
0.0
0
33
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
547.123
0.0
0.0
0
10
Theaflavin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
564.127
0.0
0.0
0
10
Theaflavin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
267.136
0.0
0.0
0
29
2-Phenylethanol
OCCC1=CC=CC=C1
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
nan
nan
nan
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
50
Genistein
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
431.097
0.0
0.0
0
53
Daidzein 7-beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.102
0.0
0.0
0
49
Chlorogenic acid
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
337.053
0.0
0.0
0
68
1-Salicylate Glucuronide
C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.05
0.0
0.0
0
88
Quercetin
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.129
0.0
0.0
0
12
3 -Hydroxytyrosol4 -Glucuronide
C1=CC(=C(C=C1CCO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
364.139
0.0
0.0
0
12
o-phenylphenol glucuronide
C1=CC=C(C=C1)C2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18+/m0/s1
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
98
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
369.129
0.0
0.0
0
51
trans-3'-Hydroxy Cotinine O-b-D-Glucuronide
CN1[C@@H](C[C@H](C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CN=CC=C3
InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9+,10-,11-,12+,13-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Ornithine alkaloids
Pyrrolidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
156.99
0.0
0.0
0
139
2-Methylmalonic acid
CC(C(O)=O)C(O)=O
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
Organic acids and derivatives
Carboxylic acids and derivatives
Dicarboxylic acids and derivatives
Fatty Acids and Conjugates
Dicarboxylic acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.051
0.0
0.0
0
61
S-(2-Aminoethyl)-L-cysteine
NCCSCC(N)C(O)=O
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
375.129
0.0
0.0
0
8
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
200.017
0.0
0.0
0
25
Sulforaphane
CS(=O)CCCCN=C=S
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
nan
nan
nan
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
463.087
0.0
0.0
0
53
Scutellarin
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.285
0.0
0.0
0
12
isosteviol acyl-b-D-glucuronide
C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI=1S/C26H38O9/c1-23-9-5-14-24(2)7-4-8-25(3,13(24)6-10-26(14,12-23)11-15(23)27)22(33)35-21-18(30)16(28)17(29)19(34-21)20(31)32/h13-14,16-19,21,28-30H,4-12H2,1-3H3,(H,31,32)/t13-,14-,16-,17-,18+,19-,21-,23-,24+,25+,26-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Diterpenoids
Norkaurane diterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
480.223
0.0
0.0
0
27
16a-Hydroxyestrone 16-b-D-Glucuronide Sodium Salt
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
531.237
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
477.103
0.0
0.0
0
118
Diosmetin 3-O-Beta-D-Glucuronide
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C22H20O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
295.129
0.0
0.0
0
102
gamma-Glutamylphenylalanine
N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O
InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
183.065
0.0
0.0
0
8
2,6-Dimethoxybenzoic acid
COC1=CC=CC(OC)=C1C(O)=O
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.086
0.0
0.0
0
10
(+)-Catechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
479.082
0.0
0.0
0
53
Quercetin 3-O-glucuronide
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
469.074
0.0
0.0
0
157
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
569.332
0.0
0.0
0
27
Deoxycholic Acid 3-O-Beta-D-Glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](CC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17?,18-,19+,20?,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
358.142
0.0
0.0
0
41
(-)-Matairesinol
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.113
0.0
0.0
0
53
Cosmosiin
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
11
Apigenin
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
129.066
0.0
0.0
0
16
Dihydrothymine
CC1CNC(=O)NC1=O
InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
Organoheterocyclic compounds
Diazines
Pyrimidines and pyrimidine derivatives
nan
nan
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
626.354
0.0
0.0
0
27
Glycodeoxycholic Acid-3-O-Beta-glucuronide
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H](C([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16-,17-,18+,19-,20+,21+,22+,25?,26+,27-,28+,30-,31+,32-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
153.127
0.0
0.0
0
112
delta-Decalactone
CCCCCC1CCCC(=O)O1
InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
Organoheterocyclic compounds
Lactones
Delta valerolactones
Fatty esters
Lactones
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.075
0.0
0.0
0
11
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
585.327
0.0
0.0
0
89
Cholic Acid Acyl Glucuronide
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
295.117
0.0
0.0
0
24
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
425.121
0.0
0.0
0
67
Nobiletin
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
180.99
0.0
0.0
0
72
Kojic acid
OCC1=CC(=O)C(O)=CO1
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
254.058
0.0
0.0
0
50
Daidzein
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
372.157
0.0
0.0
0
41
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
265.118
0.0
0.0
0
102
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.039
0.0
0.0
0
62
Syringic acid
COC1=CC(=CC(OC)=C1O)C(O)=O
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.134
0.0
0.0
0
18
Cotinine N-Beta-D-Glucuronide
CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11-,12-,13+,14-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
515.213
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
286.144
0.0
0.0
0
44
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
390.139
0.0
0.0
0
12
Dihydro Ferulic Acid 4-O-b-D-Glucuronide
COC1=C(C=CC(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
423.092
0.0
0.0
0
76
Mangiferin
OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O
InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2
Organoheterocyclic compounds
Benzopyrans
1-benzopyrans
Xanthones
Plant xanthones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
327.147
0.0
0.0
0
84
Boldine
COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3
nan
nan
nan
Tyrosine alkaloids
Aporphine alkaloids|Isoquinoline alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
223.075
0.0
0.0
0
106
Flavone
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
302.079
0.0
0.0
0
11
Hesperetin
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
282.279
0.0
0.0
0
8
Sphingosine
CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Organic nitrogen compounds
Organonitrogen compounds
Amines
Sphingolipids
Sphingoid bases
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
268.074
0.0
0.0
0
115
Formononetin
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.093
0.0
0.0
0
12
3,5-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide
C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)O
InChI=1S/C13H14O10/c14-5-1-4(11(18)19)2-6(3-5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
449.108
0.0
0.0
0
66
naringenin 4'-O-b-D-glucuronide
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
357.117
0.0
0.0
0
8
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
307.081
0.0
0.0
0
10
(-)-Epigallocatechin
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
286.092
0.0
0.0
0
73
2-Aminophenyl Beta-D-Glucuronide
C1=CC=C(C(=C1)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C12H15NO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
425.144
0.0
0.0
0
38
Ginkgolide B
CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Picrotoxane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
127.039
0.0
0.0
0
46
Maltol
CC1=C(O)C(=O)C=CO1
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.09
0.0
0.0
0
30
Quercitrin
C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
409.149
0.0
0.0
0
38
Ginkgolide A
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Prezizaane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
395.149
0.0
0.0
0
74
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
515.263
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
471.222
0.0
0.0
0
95
(S)-6-Gingerol-4'-O-Beta-glucuronide
CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC)O
InChI=1S/C23H34O10/c1-3-4-5-6-14(24)12-15(25)9-7-13-8-10-16(17(11-13)31-2)32-23-20(28)18(26)19(27)21(33-23)22(29)30/h8,10-11,14,18-21,23-24,26-28H,3-7,9,12H2,1-2H3,(H,29,30)/t14-,18-,19-,20+,21-,23+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
495.077
0.0
0.0
0
105
Hibifolin CRS
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
297.085
0.0
0.0
0
64
Trigonelline
C[N+]1=CC=CC(=C1)C([O-])=O
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.159
0.0
0.0
0
10
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.082
0.0
0.0
0
105
Quercetin7-O-Beta-D-Glucuronide
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O
InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
493.281
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
344.17
0.0
0.0
0
12
Thymol O-(beta)-D-Glucuronide
CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Menthane monoterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.087
0.0
0.0
0
53
7-Hydroxy-4-Methyl Coumarin Glucuronide
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
Phenylpropanoids and polyketides
Coumarins and derivatives
Coumarin glycosides
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
246.053
0.0
0.0
0
168
Phenylpropionylglycine
OC(=O)CNC(=O)CCC1=CC=CC=C1
InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
265.143
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
376.124
0.0
0.0
0
12
Dihydro Caffeic Acid3-O-Beta-D-Glucuronide
C1=CC(=C(C=C1CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
603.168
0.0
0.0
0
58
Narirutin
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
371.097
0.0
0.0
0
124
Isoferulic Acid 3-O-beta-D-Glucuronide
COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
11
(+)-Gallocatechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
200.035
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
230.096
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
trans-Resveratrol-3-O- -D-Glucuronide
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
Phenylpropanoids and polyketides
Stilbenes
Stilbene glycosides
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
507.259
0.0
0.0
0
19
11Alpha-Hydroxy Progesterone Beta-D-Glucuronide
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
446.121
0.0
0.0
0
42
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.086
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
827.829
0.0
0.0
0
51
3,3',5'-Triiodo-L-thyronine O-Beta-D-Glucuronide
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I
InChI=1S/C21H20I3NO10/c22-9-3-7(4-12(25)19(29)30)1-2-13(9)33-8-5-10(23)17(11(24)6-8)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-3,5-6,12,14-16,18,21,26-28H,4,25H2,(H,29,30)(H,31,32)/t12-,14-,15-,16+,18-,21+/m0/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
185.042
0.0
0.0
0
94
Levoglucosan
[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
nan
nan
nan
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
529.28
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
227.177
0.0
0.0
0
130
beta-Elemene
CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Elemane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
915.159
0.0
0.0
0
157
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.118
0.0
0.0
0
66
rac-Hesperetin 3 -O-Beta-D-Glucuronide (Mixture of Diastereomers)
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
324.136
0.0
0.0
0
10
(R)-Glabridin
CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2
InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3
Phenylpropanoids and polyketides
Isoflavonoids
Pyranoisoflavonoids
Isoflavonoids
Isoflavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
143.106
0.0
0.0
0
29
7-Hydroxyoctanoic acid
CC(O)CCCCCC(O)=O
InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
Organic acids and derivatives
Hydroxy acids and derivatives
Medium-chain hydroxy acids and derivatives
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
246.137
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
196.097
0.0
0.0
0
29
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
300.063
0.0
0.0
0
137
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
50
(+)-Catechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
477.103
0.0
0.0
0
118
Diosmetin 7-O-Beta-D-Glucuronide
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
216.042
0.0
0.0
0
11
Bergapten
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
298.115
0.0
0.0
0
6
7-Methylguanosine
CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
619.163
0.0
0.0
0
58
Eriocitrin
[H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
Benzenoids
Naphthalenes
Phenylnaphthalenes
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
369.133
0.0
0.0
0
11
Curcumin
COC1=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
165.075
0.0
0.0
0
26
L-Iditol
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
431.097
0.0
0.0
0
53
Daidzein 4 -Beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
523.18
0.0
0.0
0
12
Oleuropein
[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\\C(=C\\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Secoiridoid monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
615.437
0.0
0.0
0
23
Dihydrocapsaicin
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
126.053
0.0
0.0
0
46
3-Aminoisobutanoic acid
CC(CN)C(O)=O
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
827.252
0.0
0.0
0
67
Nobiletin
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
439.357
0.0
0.0
0
14
Oleanolic acid
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
446.121
0.0
0.0
0
24
Trifolirhizin
OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
Phenylpropanoids and polyketides
Isoflavonoids
Furanoisoflavonoids
Isoflavonoids
Pterocarpan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
88
Norizalpinin
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1
InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
501.248
0.0
0.0
0
19
Etonogestrel beta-D-Glucuronide
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35
InChI=1S/C28H36O8/c1-4-27-13-14(3)20-17-9-7-16(29)12-15(17)6-8-18(20)19(27)10-11-28(27,5-2)36-26-23(32)21(30)22(31)24(35-26)25(33)34/h2,12,17-24,26,30-32H,3-4,6-11,13H2,1H3,(H,33,34)/t17-,18-,19-,20+,21-,22-,23+,24-,26-,27-,28-/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
259.092
0.0
0.0
0
6
Ribothymidine
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O
InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
183.086
0.0
0.0
0
26
L-Iditol
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
300.071
0.0
0.0
0
53
nicotinic acid acyl-b-D-Glucuronide
C1=CC(=CN=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-2-1-3-13-4-5/h1-4,6-9,12,14-16H,(H,17,18)/t6-,7-,8+,9-,12-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Nicotinic acid alkaloids
Pyridine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
402.139
0.0
0.0
0
7
monopropyl phthalate O-beta-D-glucuronide
CCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C17H20O10/c1-2-7-25-15(23)8-5-3-4-6-9(8)16(24)27-17-12(20)10(18)11(19)13(26-17)14(21)22/h3-6,10-13,17-20H,2,7H2,1H3,(H,21,22)/t10?,11-,12?,13-,17-/m0/s1
nan
nan
nan
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
143.031
0.0
0.0
0
94
2,4-Dihydroxybutanoic acid
OCCC(O)C(O)=O
InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
Organic acids and derivatives
Hydroxy acids and derivatives
Short-chain hydroxy acids and derivatives
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
300.063
0.0
0.0
0
50
Diosmetin
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
153.127
0.0
0.0
0
112
Camphor
[H][C@@]12CC[C@@](C)(C(=O)C1)C2(C)C
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
Camphane monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
302.043
0.0
0.0
0
88
Quercetin
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
375.107
0.0
0.0
0
156
Casticin
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
180.033
0.0
0.0
0
120
S-Carboxymethyl-L-cysteine
NC(CSCC(O)=O)C(O)=O
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.157
0.0
0.0
0
110
n-Butyl acetate
CCCCOC(C)=O
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
Organic acids and derivatives
Carboxylic acids and derivatives
Carboxylic acid derivatives
Fatty esters
Wax monoesters
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
152.047
0.0
0.0
0
20
Methylparaben
COC(=O)C1=CC=C(O)C=C1
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
219.174
0.0
0.0
0
29
Curcumol
CC(C)C1CC23OC1(O)CC(=C)C2CCC3C
InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Guaiane sesquiterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
328.103
0.0
0.0
0
53
Acetaminophen glucuronide
CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
481.295
0.0
0.0
0
37
Ganoderic acid A
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
354.095
0.0
0.0
0
2
Cryptochlorogenic acid
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
308.222
0.0
0.0
0
23
Dihydrocapsaicin
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
178.053
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.112
0.0
0.0
0
8
Monotropein
OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Genistein 4 -Beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
667.229
0.0
0.0
0
24
Maltotetraose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Polysaccharides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
472.217
0.0
0.0
0
7
monooctyl phthalate b-D-glucuronide
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C22H30O10/c1-2-3-4-5-6-9-12-30-20(28)13-10-7-8-11-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h7-8,10-11,15-18,22-25H,2-6,9,12H2,1H3,(H,26,27)/t15?,16-,17?,18-,22-/m0/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
209.056
0.0
0.0
0
79
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
391.284
0.0
0.0
0
7
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
168.102
0.0
0.0
0
8
D-synephrine
CNC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
176.07
0.0
0.0
0
11
Phenylacetylglycine
OC(=O)CNC(=O)CC1=CC=CC=C1
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.099
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
175.108
0.0
0.0
0
102
L-Theanine
CCNC(=O)CC[C@H](N)C(O)=O
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids|Dipeptides
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
569.332
0.0
0.0
0
27
Chenodeoxycholic Acid 24-Acyl- -D-Glucuronide
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.085
0.0
0.0
0
58
Quercetin 3-galactoside
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
545.165
0.0
0.0
0
11
Curcumin Beta-D-Glucuronide
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC)O
InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
411.12
0.0
0.0
0
-1
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
330.204
0.0
0.0
0
-1
Dihydrocapsaicin
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
447.126
0.0
0.0
0
-1
Ginkgolide B
CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Picrotoxane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.232
0.0
0.0
0
-1
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
149.06
0.0
0.0
0
-1
1-Phenyl-1,2-propanedione
CC(=O)C(=O)C1=CC=CC=C1
InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3
Benzenoids
Benzene and substituted derivatives
Phenylpropanes
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
833.229
0.0
0.0
0
-1
Daidzin
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
951.18
0.0
0.0
0
-1
Myricitrin
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
295.189
0.0
0.0
0
-1
Tetramethylpyrazine
CC1=NC(C)=C(C)N=C1C
InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3
Organoheterocyclic compounds
Diazines
Pyrazines
Tetramate alkaloids|Peptide alkaloids
Pyrazine and Piperazine alkaloids
Alkaloids|Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
347.149
0.0
0.0
0
-1
Gibberellin A3
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Gibberellins
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
539.298
0.0
0.0
0
-1
Ganoderic acid A
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
415.186
0.0
0.0
0
-1
Phenylpropionylglycine
OC(=O)CNC(=O)CCC1=CC=CC=C1
InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
327.107
0.0
0.0
0
-1
Bilobalide
[H][C@]12C[C@@](O)(C(C)(C)C)[C@]34[C@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2
InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
nan
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
923.543
0.0
0.0
0
-1
Celastrol
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
322.272
0.0
0.0
0
-1
Sphingosine
CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Organic nitrogen compounds
Organonitrogen compounds
Amines
Sphingolipids
Sphingoid bases
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
511.128
0.0
0.0
0
-1
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
383.068
0.0
0.0
0
-1
Menadione
CC1=CC(=O)C2=CC=CC=C2C1=O
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
Benzenoids
Naphthalenes
Naphthoquinones
Naphthalenes
Naphthoquinones
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
603.17
0.0
0.0
0
-1
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.063
0.0
0.0
0
-1
Formononetin
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
381.229
0.0
0.0
0
-1
5-Methoxytryptamine
COC1=CC2=C(NC=C2CCN)C=C1
InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Tryptamines and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
619.142
0.0
0.0
0
-1
Naringin
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
485.211
0.0
0.0
0
-1
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
579.142
0.0
0.0
0
-1
Imperatorin
CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
317.111
0.0
0.0
0
-1
gamma-Glutamylphenylalanine
N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O
InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
115.038
0.0
0.0
0
-1
Methylsuccinic acid
CC(CC(O)=O)C(O)=O
InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Dicarboxylic acids
Fatty acids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
450.321
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
329.053
0.0
0.0
0
-1
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
149.059
0.0
0.0
0
-1
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
149.059
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
341.269
0.0
0.0
0
-1
delta-Decalactone
CCCCCC1CCCC(=O)O1
InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
Organoheterocyclic compounds
Lactones
Delta valerolactones
Fatty esters
Lactones
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
445.074
0.0
0.0
0
-1
Mangiferin
OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O
InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2
Organoheterocyclic compounds
Benzopyrans
1-benzopyrans
Xanthones
Plant xanthones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
135.08
0.0
0.0
0
-1
Cinnamyl alcohol
OCC=CC1=CC=CC=C1
InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2
nan
nan
nan
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
136.075
0.0
0.0
0
-1
p-Octopamine
NC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
633.387
0.0
0.0
0
-1
Capsaicin
COC1=C(O)C=CC(CNC(=O)CCCC\\C=C\\C(C)C)=C1
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
159.04
0.0
0.0
0
-1
4,5-Dihydroorotic acid
OC(=O)C1CC(=O)NC(=O)N1
InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides|Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
324.1
0.0
0.0
0
-1
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.125
0.0
0.0
0
-1
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
469.111
0.0
0.0
0
-1
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.026
0.0
0.0
0
-1
Coumesterol
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Coumestans
Isoflavonoids
Coumestan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
230.079
0.0
0.0
0
-1
Phenylpropionylglycine
OC(=O)CNC(=O)CCC1=CC=CC=C1
InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
149.059
0.0
0.0
0
-1
Tropate
OCC(C(O)=O)C1=CC=CC=C1
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Organic acids and derivatives
Hydroxy acids and derivatives
Beta hydroxy acids and derivatives
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
173.096
0.0
0.0
0
-1
(S)-3-Butyl-1(3H)-isobenzofuranone
CCCCC1OC(=O)C2=C1C=CC=C2
InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3
Organoheterocyclic compounds
Benzofurans
Benzofuranones
Cyclic polyketides
Phthalide derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
104.071
0.0
0.0
0
-1
3-Aminoisobutanoic acid
CC(CN)C(O)=O
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
265.05
0.0
0.0
0
-1
3,3',4',7-Tetrahydroxyflavone
COC1=CC=C(C=C1O)C1=C(O)C(=O)C2=CC=C(O)C=C2O1
InChI=1S/C16H12O6/c1-21-12-5-2-8(6-11(12)18)16-15(20)14(19)10-4-3-9(17)7-13(10)22-16/h2-7,17-18,20H,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
466.148
0.0
0.0
0
-1
Agnuside
OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
439.1
0.0
0.0
0
-1
Puerarin
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid C-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.144
0.0
0.0
0
-1
Sinapic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
527.334
0.0
0.0
0
-1
6beta-Hydroxyasiatic acid
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
118.086
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
395.147
0.0
0.0
0
-1
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
333.105
0.0
0.0
0
-1
7-Methylxanthine
CN1C=NC2=C1C(=O)NC(=O)N2
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
511.339
0.0
0.0
0
-1
Asiatic acid
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
931.206
0.0
0.0
0
-1
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
475.269
0.0
0.0
0
-1
Tetrahydro 11-Deoxycorticosterone 3 Alpha-Beta-D-Glucuronide
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI=1S/C27H42O9/c1-26-9-7-14(35-25-22(32)20(30)21(31)23(36-25)24(33)34)11-13(26)3-4-15-16-5-6-18(19(29)12-28)27(16,2)10-8-17(15)26/h13-18,20-23,25,28,30-32H,3-12H2,1-2H3,(H,33,34)/t13-,14-,15+,16+,17+,18-,20+,21+,22-,23+,25-,26+,27+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
205.068
0.0
0.0
0
-1
L-Iditol
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
188.176
0.0
0.0
0
-1
N1-Acetylspermidine
CC(=O)NCCCNCCCCN
InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13)
Organic acids and derivatives
Carboximidic acids and derivatives
Carboximidic acids
Ornithine alkaloids
Polyamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
893.25
0.0
0.0
0
-1
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
225.149
0.0
0.0
0
-1
Methyl Jasmonate
CC\\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1
Lipids and lipid-like molecules
Fatty Acyls
Lineolic acids and derivatives
Octadecanoids
Jasmonic acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
647.195
0.0
0.0
0
-1
Acteoside
CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylethanoids (C6-C2)|Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives|Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
429.117
0.0
0.0
0
-1
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
553.183
0.0
0.0
0
-1
Nomilin
CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Limonoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
267.059
0.0
0.0
0
-1
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
156.102
0.0
0.0
0
-1
Arecoline
COC(=O)C1=CCCN(C)C1
InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3
nan
nan
nan
nan
nan
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
254.1
0.0
0.0
0
-1
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
253.093
0.0
0.0
0
-1
Deoxyinosine
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O
InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
Nucleosides, nucleotides, and analogues
Purine nucleosides
Purine 2'-deoxyribonucleosides
Nucleosides
Purine nucleos(t)ides
Carbohydrates
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
297.082
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
675.19
0.0
0.0
0
-1
Bilobalide
[H][C@]12C[C@@](O)(C(C)(C)C)[C@]34[C@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2
InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
nan
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
587.116
0.0
0.0
0
-1
Theaflavin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
137.059
0.0
0.0
0
-1
Hydroxytyrosol
OCCC1=CC=C(O)C(O)=C1
InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2
Benzenoids
Phenols
Tyrosols and derivatives
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
357.142
0.0
0.0
0
-1
Betonicine
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
277.047
0.0
0.0
0
-1
Daidzein
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
555.272
0.0
0.0
0
-1
Ganoderic acid A
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
274.084
0.0
0.0
0
-1
Phloretin
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
Phenylpropanoids and polyketides
Linear 1,3-diarylpropanoids
Chalcones and dihydrochalcones
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
228.049
0.0
0.0
0
-1
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
293.021
0.0
0.0
0
-1
Daidzein
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
631.163
0.0
0.0
0
-1
Diosmin
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
887.201
0.0
0.0
0
-1
Cosmosiin
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
149.107
0.0
0.0
0
-1
Nornicotine
C1CNC(C1)C1=CC=CN=C1
InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2
Organoheterocyclic compounds
Pyridines and derivatives
Pyrrolidinylpyridines
Nicotinic acid alkaloids|Ornithine alkaloids
Pyridine alkaloids|Pyrrolidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.092
0.0
0.0
0
-1
Bergapten
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
-1
Emodin
CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
Benzenoids
Anthracenes
Anthraquinones
Polycyclic aromatic polyketides
Anthraquinones and anthrones
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
941.687
0.0
0.0
0
-1
Glycyrrhetinic acid
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
215.031
0.0
0.0
0
-1
Scopoletin
COC1=C(O)C=C2OC(=O)C=CC2=C1
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
539.097
0.0
0.0
0
-1
Amentoflavone
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H
Phenylpropanoids and polyketides
Flavonoids
Biflavonoids and polyflavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
461.108
0.0
0.0
0
-1
Wogonoside
COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
559.136
0.0
0.0
0
-1
Formononetin
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
328.188
0.0
0.0
0
-1
Capsaicin
COC1=C(O)C=CC(CNC(=O)CCCC\\C=C\\C(C)C)=C1
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
123.055
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
463.229
0.0
0.0
0
-1
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
181.026
0.0
0.0
0
-1
Mesifurane
COC1=C(C)OC(C)C1=O
InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3
Organoheterocyclic compounds
Dihydrofurans
Furanones
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
152.047
0.0
0.0
0
-1
2',4'-Dihydroxyacetophenone
OCC(=O)C1=CC=C(O)C=C1
InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
409.137
0.0
0.0
0
-1
Phenylacetylglycine
OC(=O)CNC(=O)CC1=CC=CC=C1
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
725.242
0.0
0.0
0
-1
Secoisolariciresinol diglucoside
COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3
nan
nan
nan
Lignans
Arylnaphthalene and aryltetralin lignans|Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
579.147
0.0
0.0
0
-1
Oleuropein
[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\\C(=C\\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Secoiridoid monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
229.047
0.0
0.0
0
-1
Scoparone
COC1=C(OC)C=C2C=CC(=O)OC2=C1
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
nan
nan
nan
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
129.066
0.0
0.0
0
-1
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
163.075
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
955.284
0.0
0.0
0
-1
Agnuside
OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
391.115
0.0
0.0
0
-1
Curcumin
COC1=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
445.404
0.0
0.0
0
-1
( )- -Bisabolol
[H][C@@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Bisabolane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
189.079
0.0
0.0
0
-1
Methyl 3-indolyacetate
COC(=O)CC1=CNC2=C1C=CC=C2
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Indolyl carboxylic acids and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
462.113
0.0
0.0
0
-1
Formononetin 7-O-Beta-D-Glucuronide
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
168.042
0.0
0.0
0
-1
5-Methoxysalicylic acid
COC1=CC(C(O)=O)=C(O)C=C1
InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
441.139
0.0
0.0
0
-1
Ginkgolide C
CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Picrotoxane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
635.137
0.0
0.0
0
-1
(-)-Epigallocatechin
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
455.074
0.0
0.0
0
-1
Puerarin
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid C-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
217.072
0.0
0.0
0
-1
Deoxyinosine
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O
InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
Nucleosides, nucleotides, and analogues
Purine nucleosides
Purine 2'-deoxyribonucleosides
Nucleosides
Purine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
375.053
0.0
0.0
0
-1
D-Glucurono-6,3-lactone
O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O
InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1
Organoheterocyclic compounds
Furofurans
Isosorbides
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
833.229
0.0
0.0
0
-1
Puerarin
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid C-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
208.097
0.0
0.0
0
-1
Phenylpropionylglycine
OC(=O)CNC(=O)CCC1=CC=CC=C1
InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
164.02
0.0
0.0
0
-1
3-Methylsulfinylpropyl isothiocyanate
CS(=O)CCCN=C=S
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
411.084
0.0
0.0
0
-1
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
178.035
0.0
0.0
0
-1
Sulforaphane
CS(=O)CCCCN=C=S
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
413.084
0.0
0.0
0
-1
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
365.095
0.0
0.0
0
-1
1-Methyluric acid
CN1C(=O)NC2=C(NC(=O)N2)C1=O
InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
417.25
0.0
0.0
0
-1
Pilocarpine
CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
nan
nan
nan
Histidine alkaloids
Imidazole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
563.168
0.0
0.0
0
-1
Imperatorin
CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
165.054
0.0
0.0
0
-1
2,6-Dimethoxybenzoic acid
COC1=CC=CC(OC)=C1C(O)=O
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
285.1
0.0
0.0
0
-1
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
281.086
0.0
0.0
0
-1
AICA-riboside
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
nan
nan
nan
Nucleosides
nan
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
283.033
0.0
0.0
0
-1
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
865.219
0.0
0.0
0
-1
Cosmosiin
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
454.15
0.0
0.0
0
-1
Desacetyl Bisacodyl b-D-Glucuronide
C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C24H23NO8/c26-15-8-4-13(5-9-15)18(17-3-1-2-12-25-17)14-6-10-16(11-7-14)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h1-12,18-22,24,26-29H,(H,30,31)/t18?,19-,20-,21+,22-,24+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
205.012
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
489.137
0.0
0.0
0
-1
Agnuside
OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
855.211
0.0
0.0
0
-1
Puerarin
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid C-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
160.037
0.0
0.0
0
-1
Trigonelline
C[N+]1=CC=CC(=C1)C([O-])=O
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
nan
nan
nan
nan
nan
nan
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
198.075
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
110.037
0.0
0.0
0
-1
Hydroquinone
OC1=CC=C(O)C=C1
InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
Benzenoids
Phenols
Benzenediols
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
449.108
0.0
0.0
0
-1
Naringenin-7-O- -D-Glucuronide
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O
InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13-,16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
411.027
0.0
0.0
0
-1
Angelicin
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
496.122
0.0
0.0
0
-1
Amygdalin
OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
397.089
0.0
0.0
0
-1
Casticin
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
205.047
0.0
0.0
0
-1
2,6-Dimethoxybenzoic acid
COC1=CC=CC(OC)=C1C(O)=O
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
447.105
0.0
0.0
0
-1
Ginkgolide A
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Prezizaane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
279.157
0.0
0.0
0
-1
Cyclohexanecarboxylic Acid
OC(=O)C1CCCCC1
InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Carboxylic acids
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.126
0.0
0.0
0
-1
Sinapic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
441.116
0.0
0.0
0
-1
Aloin
OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
nan
nan
nan
Polycyclic aromatic polyketides
Anthraquinones and anthrones
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
563.095
0.0
0.0
0
-1
Genistein
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
551.211
0.0
0.0
0
-1
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
436.137
0.0
0.0
0
-1
Phloridzin
OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
657.07
0.0
0.0
0
-1
Corilagin
O[C@@H]1[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
Phenylpropanoids and polyketides
Tannins
Hydrolyzable tannins
Phenolic acids (C6-C1)
Gallotannins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
309.052
0.0
0.0
0
-1
Imperatorin
CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
529.151
0.0
0.0
0
-1
Neopterin
NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Pseudoalkaloids
pteridine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
325.191
0.0
0.0
0
-1
Quinine
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
nan
nan
nan
Tryptophan alkaloids
nan
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
387.147
0.0
0.0
0
-1
L-Iditol
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
417.131
0.0
0.0
0
-1
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
182.079
0.0
0.0
0
-1
Betonicine
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.039
0.0
0.0
0
-1
3-(3,4-Dihydroxyphenyl)lactic acid
OC(CC1=CC(O)=C(O)C=C1)C(O)=O
InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
275.075
0.0
0.0
0
-1
Deoxyinosine
OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O
InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1
Nucleosides, nucleotides, and analogues
Purine nucleosides
Purine 2'-deoxyribonucleosides
Nucleosides
Purine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
703.148
0.0
0.0
0
-1
Aesculin
OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
Phenylpropanoids and polyketides
Coumarins and derivatives
Coumarin glycosides
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
457.112
0.0
0.0
0
-1
Flavin mononucleotide
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
nan
nan
nan
Pseudoalkaloids
pteridine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.038
0.0
0.0
0
-1
Aspirin
CC(=O)OC1=CC=CC=C1C(O)=O
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
843.226
0.0
0.0
0
-1
Nobiletin
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
244.023
0.0
0.0
0
-1
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
507.169
0.0
0.0
0
-1
Neopterin
NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Pseudoalkaloids
pteridine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
371.149
0.0
0.0
0
-1
Isoxanthohumol B
COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\\C=C\\C1=CC=C(O)C=C1
InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+
Phenylpropanoids and polyketides
Linear 1,3-diarylpropanoids
Chalcones and dihydrochalcones
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
311.128
0.0
0.0
0
-1
Gibberellin A3
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Gibberellins
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
539.16
0.0
0.0
0
-1
Ribothymidine
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O
InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
166.084
0.0
0.0
0
-1
Proline Beta
C[N+]1(C)CCC[C@H]1C([O-])=O
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
267.138
0.0
0.0
0
-1
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
531.105
0.0
0.0
0
-1
Daidzein
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
203.053
0.0
0.0
0
-1
scyllo-Inositol
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Polyols
Cyclitols
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
394.15
0.0
0.0
0
-1
Bisphenol F Mono-beta-D-glucuronide
C1=CC(=CC=C1CC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O
InChI=1S/C19H20O8/c20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/t14-,15-,16+,17-,19+/m0/s1
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
130.065
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
610.19
0.0
0.0
0
-1
Hesperidine
COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
649.153
0.0
0.0
0
-1
Hesperetin 7-neohesperidoside
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.039
0.0
0.0
0
-1
3-Hydroxycoumarin
OC1=CC2=CC=CC=C2OC1=O
InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
963.668
0.0
0.0
0
-1
Glycyrrhetinic acid
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
245.103
0.0
0.0
0
-1
Niacinamide
NC(=O)C1=CC=CN=C1
InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
Organoheterocyclic compounds
Pyridines and derivatives
Pyridinecarboxylic acids and derivatives
Nicotinic acid alkaloids
Pyridine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
395.053
0.0
0.0
0
-1
Angelicin
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
333.105
0.0
0.0
0
-1
3-Methylxanthine
CN1C2=C(NC=N2)C(=O)NC1=O
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
787.164
0.0
0.0
0
-1
Casticin
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
529.229
0.0
0.0
0
-1
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
139.052
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
589.25
0.0
0.0
0
-1
gamma-Glutamylphenylalanine
N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O
InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.064
0.0
0.0
0
-1
Quercitrin
C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
441.095
0.0
0.0
0
-1
Nobiletin
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
400.196
0.0
0.0
0
-1
Ibuprofen Acyl-Beta-D-glucuronide (mixture of diastereomers)
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
903.253
0.0
0.0
0
-1
Ginkgolide C
CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Picrotoxane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
308.126
0.0
0.0
0
-1
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
403.21
0.0
0.0
0
-1
5-Methoxytryptamine
COC1=CC2=C(NC=C2CCN)C=C1
InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Tryptamines and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
197.154
0.0
0.0
0
-1
2-Hexenal
CCCC=CC=O
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Fatty acyls
Fatty aldehydes
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
447.129
0.0
0.0
0
-1
Trifolirhizin
OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
Phenylpropanoids and polyketides
Isoflavonoids
Furanoisoflavonoids
Isoflavonoids
Pterocarpan
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
355.087
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
855.211
0.0
0.0
0
-1
Daidzin
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
177.016
0.0
0.0
0
-1
3,5-Dihydroxybenzoic acid
OC(=O)C1=CC(O)=CC(O)=C1
InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
231.122
0.0
0.0
0
-1
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
577.373
0.0
0.0
0
-1
25-Hydroxyvitamin D3 3-Glucuronide
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=C/C=C\\3/C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C
InChI=1S/C33H52O8/c1-19-10-13-23(40-31-28(36)26(34)27(35)29(41-31)30(37)38)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)39/h11-12,20,23-29,31,34-36,39H,1,6-10,13-18H2,2-5H3,(H,37,38)/b21-11?,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31-,33-/m1/s1
nan
nan
nan
Steroids
Vitamin D3 and derivatives
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
147.044
0.0
0.0
0
-1
m-Coumaric acid
OC(=O)\\C=C\\C1=CC(O)=CC=C1
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
431.131
0.0
0.0
0
-1
Ginkgolide A
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Prezizaane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
167.034
0.0
0.0
0
-1
Phthalic acid
OC(=O)C1=CC=CC=C1C(O)=O
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
387.155
0.0
0.0
0
-1
Phenylacetylglycine
OC(=O)CNC(=O)CC1=CC=CC=C1
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
121.065
0.0
0.0
0
-1
Acetophenone
CC(=O)C1=CC=CC=C1
InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
665.191
0.0
0.0
0
-1
Sanguinarine
C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1
InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
Alkaloids and derivatives
Benzophenanthridine alkaloids
Quaternary benzophenanthridine alkaloids
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
325.068
0.0
0.0
0
-1
Salicin
OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.075
0.0
0.0
0
-1
Methyl cinnamate
COC(=O)\\C=C/C1=CC=CC=C1
InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7-
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Cinnamic acid esters
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
323.053
0.0
0.0
0
-1
Diosmetin
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
144.102
0.0
0.0
0
-1
Proline Beta
C[N+]1(C)CCC[C@H]1C([O-])=O
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
387.105
0.0
0.0
0
-1
2,6-Dimethoxybenzoic acid
COC1=CC=CC(OC)=C1C(O)=O
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
649.375
0.0
0.0
0
-1
Quinine
[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
nan
nan
nan
Tryptophan alkaloids
nan
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
307.037
0.0
0.0
0
-1
Formononetin
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
307.058
0.0
0.0
0
-1
Biochanin A
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
245.057
0.0
0.0
0
-1
Flavone
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.117
0.0
0.0
0
-1
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
771.232
0.0
0.0
0
-1
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
103.054
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
337.107
0.0
0.0
0
-1
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
219.048
0.0
0.0
0
-1
Galactonic acid
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1
Organic acids and derivatives
Hydroxy acids and derivatives
Medium-chain hydroxy acids and derivatives
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
455.074
0.0
0.0
0
-1
Daidzin
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
202.014
0.0
0.0
0
-1
S-Carboxymethyl-L-cysteine
NC(CSCC(O)=O)C(O)=O
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
202.034
0.0
0.0
0
-1
Isoxanthopterin
NC1=NC(=O)C2=C(N1)NC(=O)C=N2
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Pseudoalkaloids
pteridine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
317.172
0.0
0.0
0
-1
Gingerol
CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
Benzenoids
Phenols
Methoxyphenols
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
190.111
0.0
0.0
0
-1
5-Methoxytryptamine
COC1=CC2=C(NC=C2CCN)C=C1
InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Tryptamines and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
397.105
0.0
0.0
0
-1
(-)-Matairesinol
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
455.095
0.0
0.0
0
-1
Cosmosiin
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
731.179
0.0
0.0
0
-1
Chlorogenic acid
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
473.266
0.0
0.0
0
-1
Celastrol
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
479.095
0.0
0.0
0
-1
Ginkgolide C
CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Picrotoxane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
559.064
0.0
0.0
0
-1
Coumesterol
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Coumestans
Isoflavonoids
Coumestan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
325.141
0.0
0.0
0
-1
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
591.126
0.0
0.0
0
-1
Biochanin A
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
367.094
0.0
0.0
0
-1
Menadione
CC1=CC(=O)C2=CC=CC=C2C1=O
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
Benzenoids
Naphthalenes
Naphthoquinones
Naphthalenes
Naphthoquinones
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
124.076
0.0
0.0
0
-1
p-Anisidine
COC1=CC=C(N)C=C1
InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
Benzenoids
Phenol ethers
Aminophenyl ethers
Small peptides
Aminoacids
Amino acids and Peptides|Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
173.021
0.0
0.0
0
-1
beta-Glycerophosphoric acid
OCC(CO)OP(O)(O)=O
InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphates
nan
nan
nan
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
539.16
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
767.304
0.0
0.0
0
-1
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
347.095
0.0
0.0
0
-1
Levoglucosan
[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
nan
nan
nan
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
937.306
0.0
0.0
0
-1
Amygdalin
OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
439.1
0.0
0.0
0
-1
Daidzin
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
209.128
0.0
0.0
0
-1
Pilocarpine
CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
nan
nan
nan
Histidine alkaloids
Imidazole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
517.178
0.0
0.0
0
-1
Ribothymidine
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O
InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
593.186
0.0
0.0
0
-1
Hesperetin 7-neohesperidoside
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
138.055
0.0
0.0
0
-1
Trigonelline
C[N+]1=CC=CC(=C1)C([O-])=O
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
124.039
0.0
0.0
0
-1
2-Picolinic acid
OC(=O)C1=CC=CC=N1
InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)
Organoheterocyclic compounds
Pyridines and derivatives
Pyridinecarboxylic acids and derivatives
Nicotinic acid alkaloids
Pyridine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
198.141
0.0
0.0
0
-1
7-Isopropyl-1,4-dimethylazulene
CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Guaiane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
407.089
0.0
0.0
0
-1
Curcumin
COC1=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
294.183
0.0
0.0
0
-1
Gingerol
CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
Benzenoids
Phenols
Methoxyphenols
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
897.208
0.0
0.0
0
-1
Luteolin-7-glucoside
OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
276.07
0.0
0.0
0
-1
Neopterin
NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Pseudoalkaloids
pteridine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
783.205
0.0
0.0
0
-1
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
363.069
0.0
0.0
0
-1
Aesculin
OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
Phenylpropanoids and polyketides
Coumarins and derivatives
Coumarin glycosides
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
771.19
0.0
0.0
0
-1
Casticin
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
297.048
0.0
0.0
0
-1
Ribothymidine
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O
InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
623.116
0.0
0.0
0
-1
Diosmetin
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
505.111
0.0
0.0
0
-1
Silibinin
COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
nan
nan
nan
Lignans|Flavonoids
Dihydroflavonols|Flavonolignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
871.263
0.0
0.0
0
-1
Ginkgolide B
CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Picrotoxane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
189.038
0.0
0.0
0
-1
3-Methylxanthine
CN1C2=C(NC=N2)C(=O)NC1=O
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
432.202
0.0
0.0
0
-1
Diphenhydramine N-Beta-D-Glucuronide
C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
InChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3/t17-,18-,19+,21-,22+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
597.394
0.0
0.0
0
-1
Astaxanthin
C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Tetraterpenoids
Carotenoids (C40)
Carotenoids (C40, β-β)
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
569.332
0.0
0.0
0
-1
Ursodeoxycholic Acid Acyl-Beta-D-glucuronide
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
161.096
0.0
0.0
0
-1
Methyleugenol
COC1=C(OC)C=C(CC=C)C=C1
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
Benzenoids
Benzene and substituted derivatives
Methoxybenzenes
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
293.078
0.0
0.0
0
-1
Imperatorin
CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
459.126
0.0
0.0
0
-1
Phloridzin
OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
214.111
0.0
0.0
0
-1
Harmaline
COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1
InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
nan
nan
nan
Tryptophan alkaloids
Carboline alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
581.308
0.0
0.0
0
-1
Cucurbitacin B
CC(=O)OC(C)(C)\\C=C\\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+
Lipids and lipid-like molecules
Steroids and steroid derivatives
Cucurbitacins
Triterpenoids
Cucurbitane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
269.101
0.0
0.0
0
-1
Salicin
OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.076
0.0
0.0
0
-1
Dihydrogenistein
OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavans
Isoflavonoids
Isoflavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
377.084
0.0
0.0
0
-1
Cryptochlorogenic acid
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
839.273
0.0
0.0
0
-1
Ginkgolide A
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Prezizaane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
603.147
0.0
0.0
0
-1
(-)-Epicatechin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
197.154
0.0
0.0
0
-1
(-)-Bornyl acetate
CC(=O)O[C@@H]1CC2CC[C@@]1(C)C2(C)C
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
Camphane monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
198.003
0.0
0.0
0
-1
Selenomethionine
C[Se]CCC(N)C(O)=O
InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
597.282
0.0
0.0
0
-1
Cucurbitacin B
CC(=O)OC(C)(C)\\C=C\\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+
Lipids and lipid-like molecules
Steroids and steroid derivatives
Cucurbitacins
Triterpenoids
Cucurbitane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
136.043
0.0
0.0
0
-1
Methylcysteine
CSC[C@@H](N)C(O)=O
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
231.11
0.0
0.0
0
-1
Pilocarpine
CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O
InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
nan
nan
nan
Histidine alkaloids
Imidazole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
293.042
0.0
0.0
0
-1
Genistein
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
551.262
0.0
0.0
0
-1
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
709.268
0.0
0.0
0
-1
Secoisolariciresinol diglucoside
COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3
nan
nan
nan
Lignans
Arylnaphthalene and aryltetralin lignans|Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
379.3
0.0
0.0
0
-1
Diosgenin
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Steroids
Spirostane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
353.197
0.0
0.0
0
-1
( )-Cotinine
CN1C(CCC1=O)C1=CN=CC=C1
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
Organoheterocyclic compounds
Pyridines and derivatives
Pyrrolidinylpyridines
Nicotinic acid alkaloids|Ornithine alkaloids
Pyridine alkaloids|Pyrrolidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
189.038
0.0
0.0
0
-1
7-Methylxanthine
CN1C=NC2=C1C(=O)NC(=O)N2
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
497.216
0.0
0.0
0
-1
Nomilin
CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Limonoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
359.097
0.0
0.0
0
-1
3,5-Dihydroxyphenylpropanoic Acid 3-O-Beta-D-Glucuronide
C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CCC(=O)O
InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
232.037
0.0
0.0
0
-1
Phenylacetylglycine
OC(=O)CNC(=O)CC1=CC=CC=C1
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
229.093
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
159.087
0.0
0.0
0
-1
Canavanine
N[C@@H](CCONC(N)=N)C(O)=O
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
620.128
0.0
0.0
0
-1
Bisphenol S Bis-b-d-Glucuronide
C1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)S(=O)(=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C24H26O16S/c25-13-15(27)19(21(31)32)39-23(17(13)29)37-9-1-5-11(6-2-9)41(35,36)12-7-3-10(4-8-12)38-24-18(30)14(26)16(28)20(40-24)22(33)34/h1-8,13-20,23-30H,(H,31,32)(H,33,34)/t13-,14-,15-,16-,17+,18+,19-,20-,23+,24+/m0/s1
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
122.027
0.0
0.0
0
-1
D-Cysteine
N[C@H](CS)C(O)=O
InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
143.034
0.0
0.0
0
-1
Kojic acid
OCC1=CC(=O)C(O)=CO1
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
175.123
0.0
0.0
0
-1
3-(Dimethylaminomethyl)indole
CN(C)CC1=CNC2=CC=CC=C12
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
387.195
0.0
0.0
0
-1
3-(Dimethylaminomethyl)indole
CN(C)CC1=CNC2=CC=CC=C12
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
485.084
0.0
0.0
0
-1
Trifolirhizin
OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
nan
nan
nan
Isoflavonoids
Pterocarpan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
759.241
0.0
0.0
0
-1
Curcumin
COC1=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
479.094
0.0
0.0
0
-1
Flavin mononucleotide
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1
nan
nan
nan
Pseudoalkaloids
pteridine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
567.168
0.0
0.0
0
-1
Arbutin
OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
333.146
0.0
0.0
0
-1
Gingerol
CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
Benzenoids
Phenols
Methoxyphenols
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
216.063
0.0
0.0
0
-1
Phenylacetylglycine
OC(=O)CNC(=O)CC1=CC=CC=C1
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
485.084
0.0
0.0
0
-1
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
333.085
0.0
0.0
0
-1
gamma-Glutamylphenylalanine
N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O
InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
195.003
0.0
0.0
0
-1
beta-Glycerophosphoric acid
OCC(CO)OP(O)(O)=O
InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphates
nan
nan
nan
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
165.065
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
625.213
0.0
0.0
0
-1
Acteoside
CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylethanoids (C6-C2)|Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives|Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
493.329
0.0
0.0
0
-1
Glycyrrhetinic acid
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
493.183
0.0
0.0
0
-1
Limonin
CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Limonoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
344.162
0.0
0.0
0
-1
Capsaicin
COC1=C(O)C=CC(CNC(=O)CCCC\\C=C\\C(C)C)=C1
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
nan
nan
nan
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.064
0.0
0.0
0
-1
Sulforaphane
CS(=O)CCCCN=C=S
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
371.19
0.0
0.0
0
-1
L-Theanine
CCNC(=O)CC[C@H](N)C(O)=O
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids|Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
435.245
0.0
0.0
0
-1
7-Isopropyl-1,4-dimethylazulene
CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Guaiane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
169.086
0.0
0.0
0
-1
1,3,5-Trimethoxybenzene
COC1=CC(OC)=CC(OC)=C1
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
Benzenoids
Phenol ethers
Anisoles
Phloroglucinols
Acyl phloroglucinols
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
179.107
0.0
0.0
0
-1
Methyleugenol
COC1=C(OC)C=C(CC=C)C=C1
InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3
Benzenoids
Benzene and substituted derivatives
Methoxybenzenes
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
469.111
0.0
0.0
0
-1
Trifolirhizin
OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
Phenylpropanoids and polyketides
Isoflavonoids
Furanoisoflavonoids
Isoflavonoids
Pterocarpan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
413.063
0.0
0.0
0
-1
Casticin
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
102.034
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
505.111
0.0
0.0
0
-1
Agnuside
OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
360.042
0.0
0.0
0
-1
Sinigrin
OC[C@H]1O[C@@H](S\\C(=N\\OS(O)(=O)=O)CC=C)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Amino acid glycosides
Glucosinolates
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
217.032
0.0
0.0
0
-1
Pectic acid
O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
457.09
0.0
0.0
0
-1
Aloin
OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
nan
nan
nan
Polycyclic aromatic polyketides
Anthraquinones and anthrones
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
198.053
0.0
0.0
0
-1
Syringic acid
COC1=CC(=CC(OC)=C1O)C(O)=O
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
301.071
0.0
0.0
0
-1
Diosmetin
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
345.112
0.0
0.0
0
-1
Menadione
CC1=CC(=O)C2=CC=CC=C2C1=O
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
Benzenoids
Naphthalenes
Naphthoquinones
Naphthalenes
Naphthoquinones
Polyketides
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
413.266
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
457.368
0.0
0.0
0
-1
Oleanolic acid
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
475.1
0.0
0.0
0
-1
Phloridzin
OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
345.035
0.0
0.0
0
-1
beta-Glycerophosphoric acid
OCC(CO)OP(O)(O)=O
InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8)
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
627.293
0.0
0.0
0
-1
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
537.209
0.0
0.0
0
-1
Nomilin
CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Limonoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.084
0.0
0.0
0
-1
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
176.08
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
411.075
0.0
0.0
0
-1
Pectic acid
O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O
InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
147.044
0.0
0.0
0
-1
Coumarin
O=C1OC2=CC=CC=C2C=C1
InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
nan
nan
nan
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
160.097
0.0
0.0
0
-1
Betonicine
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
189.038
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
381.097
0.0
0.0
0
-1
Daidzin
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
245.081
0.0
0.0
0
-1
3,3',4'5-Tetrahydroxystilbene
OC1=CC(\\C=C\\C2=CC(O)=C(O)C=C2)=CC(O)=C1
InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+
nan
nan
nan
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
281.074
0.0
0.0
0
-1
Ribothymidine
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O
InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
337.143
0.0
0.0
0
-1
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
196.074
0.0
0.0
0
-1
Homoveratric acid
COC1=CC=C(CC(O)=O)C=C1OC
InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12)
Benzenoids
Benzene and substituted derivatives
Methoxybenzenes
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
329.138
0.0
0.0
0
-1
Gibberellin A3
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Diterpenoids
Diterpenoids
Gibberellins
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
153.055
0.0
0.0
0
-1
Methylparaben
COC(=O)C1=CC=C(O)C=C1
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
463.121
0.0
0.0
0
-1
Ginkgolide C
CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Picrotoxane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
595.2
0.0
0.0
0
-1
Salicin
OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
445.143
0.0
0.0
0
-1
Flavone
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
567.235
0.0
0.0
0
-1
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
130.065
0.0
0.0
0
-1
Indole-3-carbinol
OCC1=CNC2=CC=CC=C12
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
377.084
0.0
0.0
0
-1
Neochlorogenic acid
OC1CC(O)(CC(OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)C1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.11
0.0
0.0
0
-1
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
429.079
0.0
0.0
0
-1
Monotropein
OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
845.393
0.0
0.0
0
-1
Glycyrrhizin
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
859.242
0.0
0.0
0
-1
Aloin
OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
nan
nan
nan
Polycyclic aromatic polyketides
Anthraquinones and anthrones
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
254.088
0.0
0.0
0
-1
Neopterin
NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Pseudoalkaloids
pteridine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
215.991
0.0
0.0
0
-1
Sulforaphane
CS(=O)CCCCN=C=S
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
539.182
0.0
0.0
0
-1
AICA-riboside
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
nan
nan
nan
Nucleosides
nan
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
448.209
0.0
0.0
0
-1
Estradiol 17-(B-D-Glucuronide)
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
369.129
0.0
0.0
0
-1
trans-3'-Hydroxy Cotinine N-b-D-Glucuronide
CN1[C@@H](C[C@H](C1=O)O)C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
InChI=1S/C16H20N2O8/c1-17-8(5-9(19)14(17)23)7-3-2-4-18(6-7)15-12(22)10(20)11(21)13(26-15)16(24)25/h2-4,6,8-13,15,19-22H,5H2,1H3/t8-,9+,10-,11-,12+,13-,15+/m0/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
377.046
0.0
0.0
0
-1
Sulforaphane
CS(=O)CCCCN=C=S
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
221.08
0.0
0.0
0
-1
3,4,5-Trimethoxycinnamic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1OC
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
197.154
0.0
0.0
0
-1
Cyclohexanone
O=C1CCCCC1
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
789.291
0.0
0.0
0
-1
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
480.148
0.0
0.0
0
-1
Amygdalin
OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
295.079
0.0
0.0
0
-1
Arbutin
OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
563.174
0.0
0.0
0
-1
Oleuropein
[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\\C(=C\\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Secoiridoid monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
152.047
0.0
0.0
0
-1
4-hydroxy-3-methylbenzoic acid
CC1=CC(=CC=C1O)C(O)=O
InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
619.144
0.0
0.0
0
-1
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.099
0.0
0.0
0
-1
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
393.131
0.0
0.0
0
-1
Isoxanthohumol B
COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\\C=C\\C1=CC=C(O)C=C1
InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+
Phenylpropanoids and polyketides
Linear 1,3-diarylpropanoids
Chalcones and dihydrochalcones
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.096
0.0
0.0
0
-1
Imperatorin
CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2
InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
429.24
0.0
0.0
0
-1
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
285.221
0.0
0.0
0
-1
Retinal
C\\C(\\C=C\\C=C(/C)\\C=C\\C1=C(C)CCCC1(C)C)=C/C=O
InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
Lipids and lipid-like molecules
Prenol lipids
Retinoids
Meroterpenoids|Apocarotenoids|Diterpenoids
Apocarotenoids (β-)|Cyclophytane diterpenoids|Prenyl quinone meroterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
527.049
0.0
0.0
0
-1
Genistein-7-sulfate 4 -b-D-glucuronide
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
336.123
0.0
0.0
0
-1
Berberine
COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC
InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
919.19
0.0
0.0
0
-1
Quercitrin
C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
681.166
0.0
0.0
0
-1
Aesculin
OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
Phenylpropanoids and polyketides
Coumarins and derivatives
Coumarin glycosides
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
381.131
0.0
0.0
0
-1
(-)-Matairesinol
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
431.134
0.0
0.0
0
-1
Agnuside
OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.074
0.0
0.0
0
-1
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
152.047
0.0
0.0
0
-1
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
419.134
0.0
0.0
0
-1
R,S Equol 7- -D-Glucuronide
C1[C@H](COC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O
InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
593.262
0.0
0.0
0
-1
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.087
0.0
0.0
0
-1
7-Methylxanthine
CN1C=NC2=C1C(=O)NC(=O)N2
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
573.218
0.0
0.0
0
-1
Salicin
OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
102.034
0.0
0.0
0
-1
Trigonelline
C[N+]1=CC=CC(=C1)C([O-])=O
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
nan
nan
nan
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
339.071
0.0
0.0
0
-1
7-hydroxy Coumarin Glucuronide - aka Umbelliferone
C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1
Phenylpropanoids and polyketides
Coumarins and derivatives
Coumarin glycosides
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
811.273
0.0
0.0
0
-1
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
199.06
0.0
0.0
0
-1
Syringic acid
COC1=CC(=CC(OC)=C1O)C(O)=O
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
309.094
0.0
0.0
0
-1
Salicin
OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
313.079
0.0
0.0
0
-1
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
18.011
18
0.6422
0
222
223
37
36.021
36
0.637
0
222
225
37
-42.011
-42
0.5495
0
222
745
37
1.979
1
0.8698
0
271
718
42
-0.063
0
0.715
0
557
451
90
-0.002
0
0.7931
0
557
6
90
-1.007
-1
0.9601
0
259
260
54
-291.098
-291
0.7793
0
259
264
54
17.004
17
0.8278
0
259
261
54
0.0
0
0.6854
0
28
414
110
0.0
0
0.7334
0
28
616
110
-470.164
-470
0.6654
0
276
117
14
-2.016
-2
0.8127
0
276
678
14
14.014
14
0.6321
0
446
24
16
0.0
0
0.6971
0
446
582
16
18.011
18
0.7395
0
735
734
17
0.984
0
0.5538
0
735
220
17
17.004
17
0.4529
0
735
733
17
-0.0
0
0.9303
0
769
768
12
-15.995
-15
0.8082
0
769
761
12
-18.011
-18
0.7968
0
769
759
12
-1.007
-1
0.9739
0
719
718
42
-432.685
-432
0.4706
0
789
870
51
-41.027
-41
0.6404
0
789
774
51
-26.016
-26
0.4302
0
789
779
51
-42.011
-42
0.6709
0
789
773
51
-1.007
-1
0.9376
0
409
408
4
-232.121
-232
0.8498
0
409
412
4
-18.011
-18
0.8822
0
409
233
4
42.011
42
0.9415
0
409
642
4
-1.007
-1
0.9056
0
268
267
11
32.026
32
0.6083
0
268
391
11
66.047
66
0.6392
0
268
193
11
-1.007
-1
0.9463
0
733
734
17
1.991
1
0.6258
0
733
219
17
-16.02
-16
0.458
0
733
220
17
-14.018
-14
0.8327
0
77
168
41
1.005
1
0.8221
0
77
92
41
-0.002
0
1.0
0
77
93
41
18.009
18
0.8011
0
77
94
41
-1.007
-1
0.9183
0
340
341
32
-0.0
0
1.0
0
340
334
32
0.0
0
0.9184
0
793
794
108
0.0
0
0.9932
0
793
795
108
0.0
0
0.8982
0
793
796
108
18.011
18
0.6974
0
98
99
8
315.099
315
0.7722
0
98
113
8
354.147
354
0.7232
0
98
230
8
351.099
351
0.7377
0
98
619
8
336.136
336
0.7747
0
98
637
8
-13.979
-13
0.9859
0
807
561
53
-15.995
-15
0.9846
0
807
801
53
21.982
21
0.983
0
462
464
143
-15.995
-15
0.4233
0
71
378
131
-1.007
-1
0.6984
0
113
112
8
18.011
18
0.7954
0
113
114
8
84.036
84
0.707
0
113
482
8
39.047
39
0.7919
0
113
230
8
13.982
13
0.6821
0
597
258
11
-90.045
-90
0.6012
0
597
569
11
21.982
21
0.3109
0
186
188
23
0.984
0
0.9399
0
415
483
8
-33.982
-33
0.7539
0
208
566
29
18.011
18
0.8945
0
208
209
29
90.048
90
0.6489
0
208
600
29
-15.995
-15
0.6744
0
824
815
108
0.0
0
0.9925
0
55
586
10
-15.995
-15
0.7994
0
55
390
10
2.016
2
0.8166
0
55
59
10
0.0
0
0.9912
0
55
731
10
-15.995
-15
0.8032
0
55
58
10
41.003
41
0.9538
0
642
408
4
274.132
274
0.8094
0
642
412
4
0.003
0
1.0
0
45
67
128
-26.016
-26
0.8722
0
828
840
19
-64.016
-64
0.5858
0
828
850
19
-45.97
-45
0.828
0
645
8
24
-124.016
-124
0.9187
0
645
654
24
-105.035
-105
0.825
0
645
736
24
18.011
18
0.7324
0
83
82
57
18.01
18
0.7139
0
83
86
57
-282.147
-282
0.6475
0
83
87
57
23.015
23
0.6988
0
114
151
8
-125.948
-125
0.9374
0
833
771
53
-15.995
-15
0.9757
0
833
822
53
0.0
0
0.9753
0
833
328
53
-47.985
-47
0.9437
0
833
802
53
-31.99
-31
0.9433
0
833
808
53
-31.99
-31
0.8575
0
562
319
76
26.016
26
0.724
0
562
590
76
-16.031
-16
0.8643
0
781
787
12
-14.016
-14
0.6596
0
376
404
66
14.016
14
0.7025
0
376
250
66
-15.995
-15
0.9174
0
376
69
66
15.995
15
0.9309
0
376
575
66
1.007
1
0.6892
0
703
389
88
-1.007
-1
0.7115
0
703
704
88
-15.995
-15
0.6424
0
703
286
88
-180.063
-180
0.8215
0
521
509
24
18.011
18
0.8675
0
521
522
24
-162.053
-162
0.8249
0
521
613
24
-144.042
-144
0.8259
0
521
614
24
18.011
18
0.6987
0
381
380
102
-53.063
-53
0.9448
0
771
752
53
-109.953
-109
0.9502
0
771
822
53
-5.974
-5
0.7908
0
319
590
76
-235.121
-235
0.4416
0
490
491
75
-21.982
-21
0.6282
0
490
488
75
257.103
257
0.7249
0
490
489
75
18.011
18
0.536
0
38
39
14
36.021
36
0.4735
0
38
41
14
2.016
2
0.4474
0
38
117
14
36.021
36
0.8366
0
535
531
26
18.01
18
0.8066
0
535
532
26
-60.021
-60
0.7691
0
756
783
12
-72.021
-72
0.7155
0
756
785
12
-48.036
-48
0.8682
0
756
777
12
-31.99
-31
0.7374
0
756
767
12
51.043
51
0.5214
0
472
797
125
-2.015
-2
0.2723
0
472
476
125
0.112
0
0.5505
0
176
460
83
-0.112
0
0.5382
0
176
29
83
-31.99
-31
0.7866
0
288
287
88
15.995
15
0.9041
0
288
389
88
15.995
15
0.8369
0
288
704
88
-194.043
-194
0.5115
0
240
825
95
0.007
0
0.709
0
419
525
61
-1.007
-1
0.8092
0
249
250
66
-1.007
-1
0.649
0
249
404
66
131.071
131
0.706
0
249
835
66
131.071
131
0.6935
0
249
836
66
0.0
0
0.6945
0
576
70
58
30.011
30
0.6127
0
576
252
58
29.974
29
0.5723
0
576
330
58
15.995
15
0.5056
0
576
377
58
30.011
30
0.4678
0
576
405
58
-57.021
-57
0.6909
0
864
856
27
-0.0
0
0.8877
0
864
866
27
-57.021
-57
0.7543
0
864
854
27
-0.0
0
0.8777
0
864
865
27
-149.919
-149
0.7585
0
838
762
68
-0.001
0
1.0
0
54
57
98
0.0
0
0.9649
0
759
760
12
193.062
193
0.8138
0
759
300
12
-60.021
-60
0.8638
0
759
787
12
-182.167
-182
0.8032
0
759
844
12
-162.053
-162
0.8843
0
329
324
30
1.979
1
0.8501
0
329
578
30
15.995
15
0.5093
0
245
119
14
18.011
18
0.562
0
245
244
14
0.0
0
0.9486
0
290
164
49
162.032
162
0.8906
0
290
121
49
144.021
144
0.862
0
290
122
49
161.024
161
0.7948
0
290
120
49
0.0
0
0.8911
0
290
190
49
-176.032
-176
0.6503
0
556
772
18
15.997
15
0.7218
0
556
552
18
17.027
17
0.6259
0
581
600
29
-81.01
-81
0.7367
0
309
227
77
-0.001
0
0.9957
0
149
19
94
-0.056
0
0.5216
0
149
507
94
151.067
151
0.3937
0
149
26
94
-80.964
-80
0.921
0
848
138
119
-15.995
-15
0.9418
0
848
842
119
-1.007
-1
0.6834
0
439
438
86
180.224
180
0.6586
0
482
304
8
18.011
18
0.7483
0
482
483
8
-13.979
-13
0.984
0
821
272
53
0.0
0
0.9825
0
821
820
53
-15.995
-15
0.9825
0
821
809
53
-15.995
-15
0.9851
0
821
806
53
18.01
18
0.6117
0
117
119
14
15.995
15
0.8618
0
679
277
52
-1.007
-1
0.8782
0
344
343
50
39.011
39
0.6815
0
631
589
6
-79.052
-79
0.3344
0
631
570
6
-0.011
0
0.68
0
631
540
6
-258.096
-258
0.6997
0
631
634
6
0.0
0
0.7505
0
414
616
110
0.0
0
0.8762
0
190
164
49
162.032
162
0.8308
0
190
121
49
144.021
144
0.8038
0
190
122
49
161.024
161
0.7412
0
190
120
49
-43.99
-43
0.7172
0
761
783
12
-15.995
-15
0.882
0
761
768
12
-62.015
-62
0.8013
0
761
750
12
67.054
67
0.7361
0
358
310
11
-1.007
-1
0.9253
0
358
359
11
11.941
11
0.6128
0
358
620
11
-106.005
-106
0.7404
0
358
661
11
-1.007
-1
0.6702
0
116
115
106
-205.059
-205
0.6606
0
47
44
45
-1.007
-1
0.9568
0
136
137
35
0.984
0
0.7241
0
219
734
17
18.011
18
0.6027
0
219
220
17
-62.016
-62
0.749
0
753
777
12
-1.007
-1
0.9183
0
341
334
32
29.953
29
0.6276
0
601
10
72
29.953
29
0.5422
0
601
485
72
18.011
18
0.7228
0
604
605
79
36.021
36
0.6301
0
604
608
79
-1.007
-1
0.707
0
696
697
132
-68.063
-68
0.7672
0
346
347
135
68.063
68
0.7672
0
346
331
135
-17.026
-17
0.8139
0
862
859
89
-17.026
-17
0.8038
0
862
858
89
-88.125
-88
0.4952
0
823
852
14
-18.011
-18
0.492
0
823
811
14
21.982
21
0.9492
0
596
593
64
0.0
0
0.8118
0
738
721
33
0.0
0
0.7042
0
289
163
2
0.0
0
0.6878
0
289
189
2
329.063
329
0.5567
0
143
418
78
-15.995
-15
0.8319
0
704
287
88
0.0
0
0.8088
0
704
389
88
-1.007
-1
0.6829
0
704
388
88
-14.016
-14
0.7867
0
775
780
124
-13.979
-13
0.9792
0
803
197
53
-26.016
-26
0.9777
0
803
792
53
-15.995
-15
0.9866
0
803
806
53
-15.995
-15
0.9834
0
803
809
53
-15.995
-15
0.9848
0
803
810
53
-15.995
-15
0.8466
0
611
495
39
114.053
114
0.5588
0
611
523
39
176.032
176
0.9243
0
635
867
14
-352.064
-352
0.4515
0
635
244
14
-136.11
-136
0.622
0
635
678
14
176.032
176
0.9635
0
635
868
14
-2.016
-2
0.7315
0
847
846
27
-72.021
-72
0.8141
0
847
860
27
-1.007
-1
0.8602
0
599
486
8
-0.948
0
0.6892
0
599
332
8
-16.943
-16
0.7373
0
599
417
8
-2.016
-2
0.8256
0
586
59
10
0.0
0
0.997
0
586
731
10
-29.974
-29
0.4556
0
330
70
58
0.036
0
0.7749
0
330
252
58
-0.036
0
0.6078
0
330
405
58
146.058
146
0.6201
0
330
655
58
-14.016
-14
0.8003
0
749
748
87
76.031
76
0.7417
0
569
310
11
-374.121
-374
0.7696
0
496
492
8
118.006
118
0.5929
0
658
732
50
-224.048
-224
0.6849
0
658
308
50
-15.995
-15
0.9815
0
139
820
53
0.0
0
0.9854
0
139
810
53
13.979
13
0.984
0
139
673
53
0.0
0
0.9347
0
868
867
14
-94.042
-94
0.6293
0
868
853
14
312.142
312
0.6236
0
868
678
14
-290.09
-290
0.794
0
264
260
54
-15.995
-15
0.98
0
561
197
53
-506.185
-506
0.5581
0
678
41
14
-162.053
-162
0.6901
0
715
702
10
-14.016
-14
0.8327
0
93
168
41
-1.007
-1
0.8221
0
93
92
41
18.011
18
0.8011
0
93
94
41
-163.049
-163
0.5993
0
454
8
24
133.053
133
0.6778
0
454
509
24
-29.0
-29
0.6851
0
454
522
24
41.953
41
0.5824
0
21
416
94
-0.057
0
0.5513
0
21
507
94
21.982
21
0.7742
0
474
476
125
229.088
229
0.3324
0
474
475
125
-36.915
-36
0.806
0
625
524
102
-169.053
-169
0.6326
0
705
690
62
-30.011
-30
0.6966
0
69
250
66
0.0
0
0.8784
0
69
575
66
-233.128
-233
0.8055
0
408
412
4
66.047
66
0.596
0
192
267
11
-1.007
-1
0.9726
0
192
193
11
-177.039
-177
0.8427
0
192
851
11
-306.186
-306
0.5929
0
670
9
10
-302.152
-302
0.7977
0
670
665
10
-320.163
-320
0.9128
0
670
666
10
78.139
78
0.4957
0
107
2
7
-136.995
-136
0.7853
0
107
816
7
211.073
211
0.8529
0
760
299
12
193.062
193
0.8697
0
760
300
12
-60.021
-60
0.8629
0
760
787
12
-182.167
-182
0.8518
0
760
844
12
-159.034
-159
0.6546
0
629
784
147
-57.021
-57
0.7311
0
865
856
27
0.0
0
0.8719
0
865
866
27
-57.021
-57
0.805
0
865
854
27
-190.048
-190
0.4559
0
869
39
14
-208.058
-208
0.4718
0
869
41
14
-10.038
-10
0.5195
0
524
553
102
0.0
0
0.9231
0
795
794
108
0.0
0
0.8974
0
795
796
108
0.981
0
0.6565
0
109
20
25
-14.016
-14
0.5662
0
109
337
25
-1.991
-1
0.6232
0
109
203
25
-1.007
-1
0.9857
0
135
134
84
-106.005
-106
0.7945
0
359
662
11
-24.0
-24
0.8614
0
359
656
11
-13.031
-13
0.6122
0
359
683
11
66.047
66
0.7448
0
359
310
11
-39.995
-39
0.7904
0
785
768
12
18.011
18
0.8634
0
511
510
13
-53.026
-53
0.7555
0
511
16
13
-82.005
-82
0.7968
0
662
656
11
-1.007
-1
0.9261
0
662
661
11
18.011
18
0.8105
0
649
650
127
0.0
0
1.0
0
331
347
135
-1.007
-1
0.8906
0
62
63
74
-253.146
-253
0.7893
0
132
133
109
-125.897
-125
0.8364
0
871
870
51
0.0
0
1.0
0
508
502
46
0.0
0
0.983
0
508
12
46
0.0
0
0.9392
0
508
303
46
-13.979
-13
0.9927
0
810
673
53
0.0
0
0.9858
0
810
806
53
0.0
0
0.9872
0
810
809
53
-11.005
-11
0.7455
0
754
757
108
-95.026
-95
0.7318
0
754
796
108
-1.007
-1
0.6705
0
348
349
60
15.995
15
0.8358
0
61
732
50
0.0
0
1.0
0
61
50
50
15.995
15
0.8257
0
61
181
50
-14.988
-14
0.606
0
61
363
50
-1.007
-1
0.9796
0
61
49
50
-246.137
-246
0.8402
0
515
518
47
-1.007
-1
0.9912
0
515
514
47
-94.042
-94
0.6374
0
852
867
14
0.0
0
0.8976
0
852
853
14
-28.031
-28
0.6599
0
603
559
16
-30.012
-30
0.6781
0
603
24
16
-1.007
-1
0.7224
0
603
602
16
13.977
13
0.7853
0
666
9
10
18.011
18
0.8156
0
666
665
10
10.057
10
0.6313
0
666
702
10
-151.068
-151
0.3877
0
19
26
94
-0.057
0
0.5207
0
19
507
94
15.995
15
0.608
0
364
391
11
161.024
161
0.8592
0
120
164
49
-1.007
-1
0.8724
0
120
121
49
17.004
17
0.8343
0
120
122
49
30.011
30
0.6809
0
575
250
66
18.011
18
0.7587
0
425
424
29
18.01
18
0.6291
0
425
428
29
-128.12
-128
0.6162
0
757
815
108
-229.088
-229
0.2738
0
476
473
125
-130.048
-130
0.5788
0
495
523
39
-76.031
-76
0.2973
0
816
782
7
15.995
15
0.7622
0
587
59
10
52.068
52
0.5842
0
587
91
10
-0.984
0
0.5692
0
43
79
45
-1.007
-1
0.4599
0
43
44
45
18.011
18
0.9253
0
614
613
24
-324.105
-324
0.8635
0
614
509
24
-162.053
-162
0.9341
0
614
522
24
0.06
0
0.7972
0
332
486
8
-4.94
-4
0.6897
0
332
567
8
-1.007
-1
0.9467
0
153
152
115
15.995
15
0.7273
0
153
727
115
246.137
246
0.6465
0
517
516
47
0.061
0
0.7351
0
451
6
90
21.982
21
0.9819
0
73
75
81
-14.016
-14
0.595
0
94
169
41
-1.01
-1
0.8048
0
20
203
25
-13.035
-13
0.7235
0
20
337
25
-1.007
-1
0.9022
0
727
726
115
-94.042
-94
0.6467
0
853
867
14
-12.024
-12
0.6399
0
203
337
25
-286.144
-286
0.3194
0
311
315
44
-1.007
-1
0.9876
0
311
312
44
-305.199
-305
0.902
0
156
159
23
-2.016
-2
0.9653
0
156
185
23
-309.23
-309
0.8434
0
156
188
23
-15.995
-15
0.604
0
41
119
14
13.98
13
0.4454
0
41
298
14
15.995
15
0.9838
0
822
328
53
-31.99
-31
0.9544
0
822
802
53
-15.995
-15
0.9664
0
822
808
53
14.014
14
0.7863
0
582
24
16
-37.99
-37
0.5619
0
582
434
16
-24.0
-24
0.8627
0
755
751
73
-15.995
-15
0.6626
0
31
559
16
14.014
14
0.8008
0
31
24
16
0.0
0
0.7308
0
360
127
130
0.0
0
0.889
0
35
526
22
-71.037
-71
0.3668
0
510
16
13
-21.982
-21
0.6813
0
510
512
13
144.021
144
0.9099
0
122
164
49
18.011
18
0.924
0
122
121
49
-80.933
-80
0.915
0
827
2
7
-70.078
-70
0.8105
0
827
791
7
-0.0
0
0.9037
0
827
826
7
-56.063
-56
0.8599
0
827
798
7
31.99
31
0.4537
0
244
298
14
15.995
15
0.8257
0
53
258
11
0.001
0
1.0
0
53
56
11
2.016
2
0.6839
0
53
391
11
-28.033
-28
0.8631
0
53
672
11
0.001
0
1.0
0
681
692
133
-53.975
-53
0.6139
0
80
242
70
-17.026
-17
0.8035
0
860
856
27
-17.026
-17
0.8621
0
860
854
27
90.011
90
0.4735
0
383
555
9
4.031
4
0.5854
0
209
179
29
-0.921
0
0.4894
0
106
432
139
-1.981
-1
0.522
0
24
559
16
31.99
31
0.872
0
702
390
10
24.034
24
0.5291
0
702
9
10
31.99
31
0.8764
0
702
58
10
372.121
372
0.4788
0
710
709
65
31.99
31
0.5858
0
115
204
106
2.015
2
0.5609
0
119
39
14
-257.103
-257
0.7468
0
488
491
75
-279.085
-279
0.4472
0
488
489
75
-329.144
-329
0.5571
0
355
92
41
9.984
9
0.8349
0
308
435
50
0.0
0
0.9835
0
806
809
53
-13.979
-13
0.9892
0
806
673
53
-85.985
-85
0.7619
0
843
861
129
-90.047
-90
0.7853
0
843
800
129
-0.01
0
0.6891
0
766
767
12
-15.995
-15
0.8414
0
68
97
10
-154.027
-154
0.7075
0
68
59
10
-44.028
-44
0.9026
0
672
258
11
-28.034
-28
0.8631
0
672
56
11
-17.027
-17
0.5937
0
734
220
17
0.0
0
0.9329
0
181
732
50
15.995
15
0.8257
0
181
50
50
-1.007
-1
0.9229
0
181
180
50
-1.007
-1
0.9466
0
392
393
156
-24.871
-24
0.8043
0
798
2
7
-14.016
-14
0.973
0
798
791
7
-56.062
-56
0.9587
0
798
826
7
-42.047
-42
0.8596
0
798
782
7
17.004
17
0.6972
0
169
167
41
18.011
18
0.6666
0
169
168
41
15.995
15
0.8245
0
152
726
115
-1.007
-1
0.7414
0
204
205
106
30.011
30
0.9673
0
707
292
67
-2.016
-2
0.8111
0
59
731
10
21.982
21
0.8125
0
489
491
75
0.0
0
0.9993
0
29
460
83
12.001
12
0.7063
0
78
550
62
-15.995
-15
0.5983
0
287
285
88
-1.007
-1
0.7457
0
287
286
88
-15.995
-15
0.8633
0
287
389
88
-1.007
-1
0.8628
0
91
90
10
-176.032
-176
0.9403
0
861
800
129
-15.995
-15
0.9154
0
324
563
30
14.016
14
0.7713
0
363
215
50
-14.988
-14
0.606
0
363
50
50
177.046
177
0.5734
0
421
422
36
21.982
21
0.5912
0
421
423
36
303.183
303
0.8598
0
159
185
23
-44.026
-44
0.2594
0
741
274
56
-88.031
-88
0.6477
0
97
353
10
-152.011
-152
0.8483
0
97
58
10
-106.042
-106
0.7817
0
97
352
10
152.011
152
0.8397
0
97
390
10
-3.047
-3
0.8882
0
230
619
8
-42.01
-42
0.6796
0
230
698
8
18.011
18
0.8482
0
352
353
10
-1.007
-1
0.825
0
352
351
10
-30.011
-30
0.8654
0
836
813
66
0.0
0
0.9664
0
836
835
66
-14.011
-14
0.9423
0
786
783
12
-42.006
-42
0.7895
0
786
768
12
-0.004
0
0.897
0
786
787
12
-14.016
-14
0.9412
0
800
805
129
30.011
30
0.5908
0
656
129
11
-285.137
-285
0.7042
0
315
312
44
-27.024
-27
0.507
0
559
602
16
-15.995
-15
0.6934
0
286
284
88
-15.995
-15
0.7115
0
286
388
88
166.048
166
0.7161
0
698
610
8
-1.007
-1
0.9796
0
49
50
50
15.995
15
0.8717
0
49
180
50
-162.053
-162
0.5605
0
615
523
39
-1.007
-1
0.5218
0
387
386
137
0.0
0
0.7466
0
485
10
72
-39.084
-39
0.8857
0
764
752
53
162.032
162
0.641
0
123
166
82
162.032
162
0.9434
0
121
164
49
-31.99
-31
0.9593
0
197
272
53
-13.979
-13
0.9865
0
197
801
53
18.011
18
0.6557
0
529
528
120
0.0
0
0.7744
0
163
189
2
-21.982
-21
0.7024
0
563
565
30
-13.979
-13
0.9907
0
809
673
53
48.0
48
0.6324
0
343
180
50
0.0
0
0.6553
0
22
279
20
18.011
18
0.8025
0
304
305
8
-32.099
-32
0.6953
0
846
837
27
-30.011
-30
0.8311
0
417
619
8
-180.064
-180
0.9091
0
522
613
24
-162.052
-162
0.9009
0
522
509
24
-30.011
-30
0.5225
0
252
70
58
14.016
14
0.5188
0
252
377
58
0.0
0
0.6521
0
252
405
58
-41.975
-41
0.7091
0
550
690
62
-38.0
-38
0.4942
0
850
840
19
-31.99
-31
0.6483
0
850
841
19
0.0
0
0.9055
0
796
794
108
-105.01
-105
0.9771
0
792
752
53
-450.277
-450
0.9094
0
401
398
14
-21.982
-21
0.7
0
469
471
69
3.01
3
0.5769
0
15
312
44
-28.031
-28
0.8842
0
782
791
7
-98.109
-98
0.7908
0
782
826
7
-15.995
-15
0.768
0
565
326
30
-11.928
-11
0.5943
0
398
298
14
-30.011
-30
0.8622
0
834
813
66
0.0
0
0.803
0
834
835
66
0.0
0
0.9884
0
390
58
10
15.995
15
0.8119
0
390
731
10
24.021
24
0.5526
0
430
695
168
18.011
18
0.8418
0
260
261
54
-342.116
-342
0.8217
0
509
613
24
-30.011
-30
0.5017
0
405
70
58
-14.016
-14
0.5055
0
405
377
58
0.0
0
0.9241
0
858
859
89
18.011
18
0.939
0
299
300
12
-1.007
-1
0.7685
0
129
128
11
-4.034
-4
0.684
0
9
665
10
0.0
0
0.9392
0
303
502
46
-0.0
0
0.9155
0
303
12
46
0.986
0
0.6684
0
303
442
46
-21.982
-21
0.8613
0
292
294
67
15.995
15
0.9833
0
272
673
53
-13.979
-13
0.9782
0
272
820
53
-1.007
-1
0.9702
0
168
167
41
-15.023
-15
0.6391
0
168
92
41
89.012
89
0.6352
0
424
600
29
18.011
18
0.6303
0
682
683
11
-0.0
0
0.876
0
845
844
12
-0.0
0
0.983
0
12
502
46
0.986
0
0.6868
0
12
442
46
15.994
15
0.8257
0
258
56
11
17.004
17
0.7583
0
353
351
10
124.029
124
0.6345
0
566
600
29
15.995
15
0.8358
0
50
732
50
-1.007
-1
0.7704
0
389
388
88
-42.011
-42
0.8738
0
768
787
12
-19.969
-19
0.7492
0
777
765
12
18.011
18
0.669
0
492
493
8
2.016
2
0.7467
0
492
610
8
-15.974
-15
0.9063
0
520
516
47
-37.956
-37
0.6701
0
520
518
47
0.0
0
0.9796
0
831
830
118
120.021
120
0.5978
0
211
553
102
-14.963
-14
0.8934
0
637
619
8
15.995
15
0.8155
0
731
58
10
47.985
47
0.9366
0
328
802
53
31.99
31
0.9462
0
328
808
53
446.085
446
0.4612
0
141
140
157
0.0
0
0.8201
0
854
856
27
-57.021
-57
0.822
0
854
866
27
-14.016
-14
0.7593
0
92
167
41
0.0
0
0.6656
0
131
391
11
-57.021
-57
0.7238
0
866
856
27
0.001
0
0.7615
0
177
150
112
2.015
2
0.6839
0
56
391
11
402.131
402
0.5115
0
294
293
67
-1.007
-1
0.9235
0
180
732
50
90.011
90
0.5823
0
380
553
102
-30.011
-30
0.874
0
813
835
66
-15.995
-15
0.8533
0
369
365
38
21.982
21
0.7139
0
516
518
47
-15.995
-15
0.9705
0
839
832
105
-247.144
-247
0.8369
0
518
514
47
-53.015
-53
0.9713
0
770
752
53
-264.136
-264
0.8954
0
82
87
57
-15.995
-15
0.5337
0
70
377
58
-21.982
-21
0.6848
0
422
420
36
-42.011
-42
0.6027
0
507
416
94
-39.022
-39
0.908
0
589
540
6
-176.032
-176
0.8628
0
193
851
11
18.011
18
0.7849
0
532
531
26
-15.995
-15
0.9779
0
802
808
53
-307.215
-307
0.9111
0
188
185
23
-10.855
-10
0.755
0
791
2
7
-70.078
-70
0.9437
0
791
826
7
-118.99
-118
0.9248
0
758
808
53
-80.933
-80
0.8737
0
826
2
7
nf_output/networking/clustersummary_with_network.tsv 0000644 0000000 0000000 00002236434 14701260724 022450 0 ustar root root cluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean ATTRIBUTE_PerFileGrouping:GNPSGROUP:240807_pos_gutmls_working.mgf ATTRIBUTE_PerFileGrouping:GNPSGROUP:240807_pos_phytomls_working.mgf ATTRIBUTE_PerFileGrouping:GNPSGROUP:240820_posGlcA_standards_single_adduct_v2.mgf ATTRIBUTE_PerFileGrouping component SpectrumID #Scan# SpectrumFile LibraryName MQScore TIC_Query RT_Query MZErrorPPM SharedPeaks MassDiff SpecMZ SpecCharge FileScanUniqueID NumberHits Compound_Name Ion_Source Instrument LibMZ Adduct Charge Smiles INCHI INCHI_AUX Library_Class tags IonMode PI Data_Collector ExactMass CAS_Number Pubmed_ID Organism Compound_Source molecular_formula InChIKey InChIKey-Planar superclass class subclass npclassifier_superclass npclassifier_class npclassifier_pathway library_usi
1 1 163.075 0 163.075 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
2 1 391.284 1 391.284 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 7
3 1 413.266 1 413.266 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
4 1 429.24 1 429.24 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
5 1 198.075 1 198.075 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
6 1 199.083 0 199.083 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 90 GNPS2-PRIVATE-acfc772791f54211bd21a580aa7f7e4e 6.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.793148 30952.5 0.0 8.12436 5.0 0.00161743 199.083 0.0 temp/specs_ms.mgf6 1.0 (−)-Cotinine 199.084181004 0+ CN1C(CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 0.0 C10H12N2O UIKROCXWUNQSPJ-UHFFFAOYSA-N UIKROCXWUNQSPJ Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-acfc772791f54211bd21a580aa7f7e4e
7 1 229.093 0 229.093 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
8 1 295.117 1 295.117 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 24
9 1 299.125 1 299.125 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 10
10 1 180.99 0 180.99 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 72 GNPS2-PRIVATE-e53cf963394648ddbaf20ca1079094a6 10.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.746581 49098.9 0.0 0.0 4.0 0.0 180.99 0.0 temp/specs_ms.mgf10 1.0 Kojic acid 180.989766672 0+ OCC1=CC(=O)C(O)=CO1 InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 0.0 C6H6O4 BEJNERDRQOWKJM-UHFFFAOYSA-N BEJNERDRQOWKJM Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e53cf963394648ddbaf20ca1079094a6
11 1 297.082 1 297.082 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
12 1 127.039 0 127.039 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 46 GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4 12.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.928297 61874.5 0.0 0.0600555 6.0 7.62939e-06 127.039 0.0 temp/specs_ms.mgf12 1.0 Maltol 127.038970052 0+ CC1=C(O)C(=O)C=CO1 InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 0.0 C6H6O3 XPCTZQVDEJYUGT-UHFFFAOYSA-N XPCTZQVDEJYUGT Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4
13 1 149.059 1 149.059 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
14 1 176.08 0 176.08 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
15 1 289.154 0 289.154 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 44
16 1 104.071 0 104.071 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 13
17 1 118.086 0 118.086 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
18 1 129.066 0 129.066 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
19 1 184.985 1 184.985 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 94 GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2 19.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99575 90097.2 0.0 4.70172 8.0 0.000869751 184.985 1.0 temp/specs_ms.mgf19 1.0 Di-2-propenyl disulfide, 9CI 184.98555032 1+ C=CCSSCC=C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 0.0 C6H10S2 PFRGXCVKLLPLIP-UHFFFAOYSA-N PFRGXCVKLLPLIP mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2
20 1 186.983 0 186.983 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 25
21 1 184.985 0 184.985 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 94
22 1 152.047 1 152.047 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 20
23 1 165.065 0 165.065 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
24 1 181.071 1 181.071 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 16
25 1 539.16 0 539.16 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
26 1 336.053 0 336.053 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 94
27 1 450.321 1 450.321 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
28 1 255.157 1 255.157 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 110 GNPS2-PRIVATE-1c575261d04845089c2f0b6264b19ec5 28.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.733384 48654.3 0.0 0.0 5.0 0.0 255.157 1.0 temp/specs_ms.mgf28 1.0 n-Butyl acetate 255.156677248 1+ CCCCOC(C)=O InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 0.0 C6H12O2 DKPFZGUDAPQIHT-UHFFFAOYSA-N DKPFZGUDAPQIHT Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1c575261d04845089c2f0b6264b19ec5
29 1 171.026 1 171.026 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 83 GNPS2-PRIVATE-c359420e0d7543e18d6298edfb990507 29.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.952668 44497.1 0.0 0.0 7.0 0.0 171.026 1.0 temp/specs_ms.mgf29 1.0 Citramalic acid 171.026391356 1+ CC(O)(CC(O)=O)C(O)=O InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) 0.0 C5H8O5 XFTRTWQBIOMVPK-UHFFFAOYSA-N XFTRTWQBIOMVPK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c359420e0d7543e18d6298edfb990507
30 1 152.047 1 152.047 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
31 1 167.056 1 167.056 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 16
32 1 355.087 1 355.087 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
33 1 189.038 1 189.038 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
34 1 205.012 0 205.012 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
35 1 167.07 1 167.07 0 0.0 1 0 0 240807_pos_gutmls_working.mgf 22 GNPS2-PRIVATE-9e76bfa8880446c3a812dd54dd52da1c 35.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.867022 57283.7 0.0 0.0 4.0 0.0 167.07 1.0 temp/specs_ms.mgf35 1.0 Tropate 167.07027018 1+ OCC(C(O)=O)C1=CC=CC=C1 InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) 0.0 C9H10O3 JACRWUWPXAESPB-UHFFFAOYSA-N JACRWUWPXAESPB Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9e76bfa8880446c3a812dd54dd52da1c
36 1 149.059 1 149.059 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
37 1 231.122 1 231.122 0 0.0 1 0 0 240807_pos_gutmls_working.mgf -1
38 1 489.357 1 489.357 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-a3bd42d10d6e41418f0f7374a0e89ad2 38.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 54826.4 0.0 0.0 21.0 0.0 489.357 1.0 temp/specs_ms.mgf38 1.0 Asiatic acid 489.3574506359999 1+ OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 0.0 C30H48O5 JXSVIVRDWWRQRT-UYDOISQJSA-N JXSVIVRDWWRQRT Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a3bd42d10d6e41418f0f7374a0e89ad2
39 1 471.346 1 471.346 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-8f88046b550548119228b7286cf4cf32 39.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 54451.4 0.0 0.0 20.0 0.0 471.346 1.0 temp/specs_ms.mgf39 1.0 Asiatic acid 471.3463346359999 1+ OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 0.0 C30H48O5 JXSVIVRDWWRQRT-UYDOISQJSA-N JXSVIVRDWWRQRT Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8f88046b550548119228b7286cf4cf32
40 1 511.339 1 511.339 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1261c95d2206410d965bcb951aef0d06 40.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 61580.3 0.0 0.0 11.0 0.0 511.339 1.0 temp/specs_ms.mgf40 1.0 Asiatic acid 511.3393926359999 1+ OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 0.0 C30H48O5 JXSVIVRDWWRQRT-UYDOISQJSA-N JXSVIVRDWWRQRT Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1261c95d2206410d965bcb951aef0d06
41 1 453.336 1 453.336 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-f491e1dd4d654867b235226f91d14c90 41.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 432621.0 0.0 0.0 21.0 0.0 453.336 1.0 temp/specs_ms.mgf41 1.0 Asiatic acid 453.3363106359999 1+ OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5 InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1 0.0 C30H48O5 JXSVIVRDWWRQRT-UYDOISQJSA-N JXSVIVRDWWRQRT Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f491e1dd4d654867b235226f91d14c90
42 1 197.154 1 197.154 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-034239806537441ea8bd8b8664eef300 42.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22753.2 0.0 0.0 7.0 0.0 197.154 1.0 temp/specs_ms.mgf42 1.0 (-)-Bornyl acetate 197.15360588 1+ CC(=O)O[C@@H]1CC2CC[C@@]1(C)C2(C)C InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9?,10-,12-/m1/s1 0.0 C12H20O2 KGEKLUUHTZCSIP-GTFYECCDSA-N KGEKLUUHTZCSIP Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Camphane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-034239806537441ea8bd8b8664eef300
43 1 205.06 0 205.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 45 GNPS2-PRIVATE-c96178807f6b43a6b40afe9cfbd33597 43.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.970535 212309.0 0.0 0.0 8.0 0.0 205.06 0.0 temp/specs_ms.mgf43 1.0 Lipoamide 205.0595061 0+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) 0.0 C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c96178807f6b43a6b40afe9cfbd33597
44 1 206.067 1 206.067 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 45 GNPS2-PRIVATE-dd8259c19097484e8b3ae50adb069e2b 44.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 291286.0 0.0 0.0 9.0 0.0 206.067 1.0 temp/specs_ms.mgf44 1.0 Lipoamide 206.0667821 1+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) 0.0 C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dd8259c19097484e8b3ae50adb069e2b
45 1 433.108 0 433.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 128 GNPS2-PRIVATE-03cbd3e77bef418484cca05e757a4779 45.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20086.0 0.0 0.0 11.0 0.0 433.108 0.0 temp/specs_ms.mgf45 1.0 Lipoamide 433.1082302 0+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) 0.0 C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-03cbd3e77bef418484cca05e757a4779
46 1 228.049 1 228.049 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-bd823381d2264988a75887241c97c2c7 46.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5077.56 0.0 0.0 11.0 0.0 228.049 1.0 temp/specs_ms.mgf46 1.0 Lipoamide 228.0487241 1+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) 0.0 C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bd823381d2264988a75887241c97c2c7
47 1 411.126 1 411.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 45 GNPS2-PRIVATE-e8110ab806f743d7af58207c4eac9010 47.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 45956.3 0.0 0.0 12.0 0.0 411.126 1.0 temp/specs_ms.mgf47 1.0 Lipoamide 411.1262882 1+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) 0.0 C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e8110ab806f743d7af58207c4eac9010
48 1 244.023 0 244.023 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-251caf443ca4429fb4539710c59b81cb 48.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18306.0 0.0 0.0 10.0 0.0 244.023 0.0 temp/specs_ms.mgf48 1.0 Lipoamide 244.0226641 0+ NC(=O)CCCCC1CCSS1 InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10) 0.0 C8H15NOS2 FCCDDURTIIUXBY-UHFFFAOYSA-N FCCDDURTIIUXBY Organoheterocyclic compounds Dithiolanes Lipoamides Fatty amides Primary amides Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-251caf443ca4429fb4539710c59b81cb
49 1 270.053 0 270.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-9c9c7cd017a9417dba8669f6d51630e8 49.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990685 540494.0 0.0 0.0 13.0 0.0 270.053 0.0 temp/specs_ms.mgf49 1.0 Genistein 270.05282342 0+ OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H 0.0 C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N TZBJGXHYKVUXJN Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9c9c7cd017a9417dba8669f6d51630e8
50 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-485308145a6d4a4faa6ba56457a9e560 50.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 131326.0 0.0 0.0 14.0 0.0 271.06 1.0 temp/specs_ms.mgf50 1.0 Genistein 271.06009942 1+ OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H 0.0 C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N TZBJGXHYKVUXJN Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-485308145a6d4a4faa6ba56457a9e560
51 1 563.095 1 563.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1613e8c26ed343d09ea6bf692099461d 51.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22123.5 0.0 0.0 12.0 0.0 563.095 1.0 temp/specs_ms.mgf51 1.0 Genistein 563.09486484 1+ OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H 0.0 C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N TZBJGXHYKVUXJN Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1613e8c26ed343d09ea6bf692099461d
52 1 293.042 0 293.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6b6c07d0b84c44fc9dc4ff3b92ef9649 52.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 11246.2 0.0 0.0 7.0 0.0 293.042 0.0 temp/specs_ms.mgf52 1.0 Genistein 293.04204142 0+ OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H 0.0 C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N TZBJGXHYKVUXJN Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b6c07d0b84c44fc9dc4ff3b92ef9649
53 1 273.076 1 273.076 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-9987aada581b450b968ed0d811b4b546 53.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 73809.1 0.0 0.0 11.0 0.0 273.076 1.0 temp/specs_ms.mgf53 1.0 (±)-Naringenin 273.075749484 1+ [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 0.0 C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9987aada581b450b968ed0d811b4b546
54 1 255.065 0 255.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 98 GNPS2-PRIVATE-4229d49af95b45f39904ba6d7a49eaea 54.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14379.8 0.0 0.0 7.0 0.0 255.065 0.0 temp/specs_ms.mgf54 1.0 (±)-Naringenin 255.06463348400004 0+ [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 0.0 C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4229d49af95b45f39904ba6d7a49eaea
55 1 291.086 1 291.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-1a9f2977fcc447c0933f295e3110f741 55.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 996564.0 0.0 0.0 14.0 0.0 291.086 1.0 temp/specs_ms.mgf55 1.0 (−)-Catechin 291.086314168 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1 0.0 C15H14O6 PFTAWBLQPZVEMU-HIFRSBDPSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1a9f2977fcc447c0933f295e3110f741
56 1 273.075 1 273.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-9987aada581b450b968ed0d811b4b546 56.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 73809.1 0.0 2.01159 11.0 0.000549316 273.075 1.0 temp/specs_ms.mgf56 1.0 (±)-Naringenin 273.075749484 1+ [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 0.0 C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9987aada581b450b968ed0d811b4b546
57 1 255.065 0 255.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 98 GNPS2-PRIVATE-4229d49af95b45f39904ba6d7a49eaea 57.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14379.8 0.0 2.09381 7.0 0.000534058 255.065 0.0 temp/specs_ms.mgf57 1.0 (±)-Naringenin 255.06463348400004 0+ [H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1 InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1 0.0 C15H12O5 FTVWIRXFELQLPI-ZDUSSCGKSA-N FTVWIRXFELQLPI Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4229d49af95b45f39904ba6d7a49eaea
58 1 307.081 1 307.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-9cd3a74481284c18aeb7d929d5940420 58.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1627450.0 0.0 0.0 14.0 0.0 307.081 1.0 temp/specs_ms.mgf58 1.0 (-)-Epigallocatechin 307.081228788 1+ O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 0.0 C15H14O7 XMOCLSLCDHWDHP-IUODEOHRSA-N XMOCLSLCDHWDHP Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9cd3a74481284c18aeb7d929d5940420
59 1 289.07 0 289.07 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-8e48ee6eea754a2dbb8ee93d331d3062 59.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996002 404491.0 0.0 0.0 14.0 0.0 289.07 0.0 temp/specs_ms.mgf59 1.0 (-)-Epigallocatechin 289.070112788 0+ O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 0.0 C15H14O7 XMOCLSLCDHWDHP-IUODEOHRSA-N XMOCLSLCDHWDHP Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8e48ee6eea754a2dbb8ee93d331d3062
60 1 635.137 1 635.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-31bd72b6b9754f50b6946d3c574ffcce 60.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 28506.8 0.0 0.0 15.0 0.0 635.137 1.0 temp/specs_ms.mgf60 1.0 (-)-Epigallocatechin 635.137123576 1+ O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1 0.0 C15H14O7 XMOCLSLCDHWDHP-IUODEOHRSA-N XMOCLSLCDHWDHP Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-31bd72b6b9754f50b6946d3c574ffcce
61 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-485308145a6d4a4faa6ba56457a9e560 61.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 131326.0 0.0 0.0 14.0 0.0 271.06 1.0 temp/specs_ms.mgf61 1.0 Genistein 271.06009942 1+ OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H 0.0 C15H10O5 TZBJGXHYKVUXJN-UHFFFAOYSA-N TZBJGXHYKVUXJN Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-485308145a6d4a4faa6ba56457a9e560
62 1 394.142 0 394.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 74 GNPS2-PRIVATE-450f089ca9d14a5d9192ac171e3ac718 62.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1185100.0 0.0 0.0 16.0 0.0 394.142 0.0 temp/specs_ms.mgf62 1.0 Rotenone 394.141638424 0+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 0.0 C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-450f089ca9d14a5d9192ac171e3ac718
63 1 395.149 1 395.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 74 GNPS2-PRIVATE-a69afca962844d1fadc1afedf26ac480 63.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 33609500.0 0.0 0.0 17.0 0.0 395.149 1.0 temp/specs_ms.mgf63 1.0 Rotenone 395.148914424 1+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 0.0 C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a69afca962844d1fadc1afedf26ac480
64 1 811.273 1 811.273 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-91e2d2ee194c4dce805308b44b8cc4fa 64.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 119487.0 0.0 0.0 18.0 0.0 811.273 1.0 temp/specs_ms.mgf64 1.0 Rotenone 811.272494848 1+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 0.0 C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-91e2d2ee194c4dce805308b44b8cc4fa
65 1 417.131 0 417.131 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-faeeceb080eb48c0bfd15e3b68196584 65.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27173.2 0.0 0.0 9.0 0.0 417.131 0.0 temp/specs_ms.mgf65 1.0 Rotenone 417.130856424 0+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 0.0 C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-faeeceb080eb48c0bfd15e3b68196584
66 1 789.291 1 789.291 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-30cfb122420f4e65b2ad2d2f2c62184d 66.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 7235.85 0.0 0.0 17.0 0.0 789.291 1.0 temp/specs_ms.mgf66 1.0 Rotenone 789.290552848 1+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 0.0 C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-30cfb122420f4e65b2ad2d2f2c62184d
67 1 433.105 0 433.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 128 GNPS2-PRIVATE-44a7b6cc2e5d4ebcbe7412d8b093392a 67.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20086.0 0.0 0.0 11.0 0.0 433.105 0.0 temp/specs_ms.mgf67 1.0 Rotenone 433.104796424 0+ [H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1 0.0 C23H22O6 JUVIOZPCNVVQFO-HBGVWJBISA-N JUVIOZPCNVVQFO Phenylpropanoids and polyketides Isoflavonoids Rotenoids Isoflavonoids Rotenoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-44a7b6cc2e5d4ebcbe7412d8b093392a
68 1 443.097 1 443.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-dbc7b51b3126499ca9e8dcdf175244d4 68.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1300690.0 0.0 0.0 19.0 0.0 443.097 1.0 temp/specs_ms.mgf68 1.0 (−)-Epicatechin gallate 443.0972727759999 1+ OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1 InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1 0.0 C22H18O10 LSHVYAFMTMFKBA-TZIWHRDSSA-N LSHVYAFMTMFKBA Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dbc7b51b3126499ca9e8dcdf175244d4
69 1 581.186 1 581.186 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 66 GNPS2-PRIVATE-23a1c9f81af244e39c836b2accb6174b 69.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 207200.0 0.0 0.0 22.0 0.0 581.186 1.0 temp/specs_ms.mgf69 1.0 Narirutin 581.1864817039999 1+ CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 0.0 C27H32O14 HXTFHSYLYXVTHC-UHFFFAOYSA-N HXTFHSYLYXVTHC Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-23a1c9f81af244e39c836b2accb6174b
70 1 603.168 1 603.168 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 58 GNPS2-PRIVATE-e008877fb266402e972c87bc365f9ecf 70.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 71862.4 0.0 0.0 21.0 0.0 603.168 1.0 temp/specs_ms.mgf70 1.0 Narirutin 603.1684237039999 1+ CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 0.0 C27H32O14 HXTFHSYLYXVTHC-UHFFFAOYSA-N HXTFHSYLYXVTHC Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e008877fb266402e972c87bc365f9ecf
71 1 619.142 1 619.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 131 GNPS2-PRIVATE-466d344ad1af47a3958d553bcd72c4d7 71.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36133.0 0.0 0.0 16.0 0.0 619.142 1.0 temp/specs_ms.mgf71 1.0 Narirutin 619.1423637039999 1+ CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3 0.0 C27H32O14 HXTFHSYLYXVTHC-UHFFFAOYSA-N HXTFHSYLYXVTHC Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-466d344ad1af47a3958d553bcd72c4d7
72 1 144.102 0 144.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-5d564f059fb34db6b95f4ed9c1a45ecd 72.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.908484 713348.0 0.0 0.0 4.0 0.0 144.102 0.0 temp/specs_ms.mgf72 1.0 Proline Beta 144.101904656 0+ C[N+]1(C)CCC[C@H]1C([O-])=O InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 0.0 CMUNUTVVOOHQPW-LURJTMIESA-N CMUNUTVVOOHQPW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5d564f059fb34db6b95f4ed9c1a45ecd
73 1 309.178 1 309.178 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 81 GNPS2-PRIVATE-3949686779b9454289082e5692679290 73.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2349820.0 0.0 0.0 14.0 0.0 309.178 1.0 temp/specs_ms.mgf73 1.0 Proline Beta 309.178475312 1+ C[N+]1(C)CCC[C@H]1C([O-])=O InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 0.0 CMUNUTVVOOHQPW-LURJTMIESA-N CMUNUTVVOOHQPW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3949686779b9454289082e5692679290
74 1 166.084 1 166.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-565c07852e4943a7926f6cb30cab6bbe 74.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 39023.4 0.0 0.0 8.0 0.0 166.084 1.0 temp/specs_ms.mgf74 1.0 Proline Beta 166.083846656 1+ C[N+]1(C)CCC[C@H]1C([O-])=O InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 0.0 CMUNUTVVOOHQPW-LURJTMIESA-N CMUNUTVVOOHQPW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-565c07852e4943a7926f6cb30cab6bbe
75 1 287.197 1 287.197 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 81 GNPS2-PRIVATE-0290d2faf9944f4f86efa2b4ad3db3c3 75.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8202510.0 0.0 0.0 12.0 0.0 287.197 1.0 temp/specs_ms.mgf75 1.0 Proline Beta 287.196533312 1+ C[N+]1(C)CCC[C@H]1C([O-])=O InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 0.0 CMUNUTVVOOHQPW-LURJTMIESA-N CMUNUTVVOOHQPW Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0290d2faf9944f4f86efa2b4ad3db3c3
76 1 169.086 0 169.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-14d39a1529bd4b5aa5094dac1bd551c2 76.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.955525 15008.4 0.0 0.0 8.0 0.0 169.086 0.0 temp/specs_ms.mgf76 1.0 1,3,5-Trimethoxybenzene 169.085920244 0+ COC1=CC(OC)=CC(OC)=C1 InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 0.0 C9H12O3 LKUDPHPHKOZXCD-UHFFFAOYSA-N LKUDPHPHKOZXCD Benzenoids Phenol ethers Anisoles Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-14d39a1529bd4b5aa5094dac1bd551c2
77 1 359.147 1 359.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 41 GNPS2-PRIVATE-d09d1896558d49079d5a5290f54f8a25 77.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 274909.0 0.0 0.0 17.0 0.0 359.147 1.0 temp/specs_ms.mgf77 1.0 1,3,5-Trimethoxybenzene 359.146506488 1+ COC1=CC(OC)=CC(OC)=C1 InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 0.0 C9H12O3 LKUDPHPHKOZXCD-UHFFFAOYSA-N LKUDPHPHKOZXCD Benzenoids Phenol ethers Anisoles Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d09d1896558d49079d5a5290f54f8a25
78 1 133.065 1 133.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 62 GNPS2-PRIVATE-548d56921af04573b68e1fcaa43dc263 78.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.984163 112354.0 0.0 0.0 6.0 0.0 133.065 1.0 temp/specs_ms.mgf78 1.0 1,3,5-Trimethoxybenzene 133.064780244 1+ COC1=CC(OC)=CC(OC)=C1 InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 0.0 C9H12O3 LKUDPHPHKOZXCD-UHFFFAOYSA-N LKUDPHPHKOZXCD Benzenoids Phenol ethers Anisoles Phloroglucinols Acyl phloroglucinols Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-548d56921af04573b68e1fcaa43dc263
79 1 206.044 1 206.044 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 45 GNPS2-PRIVATE-d1b52790b9ea4fcfb830342498608505 79.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 88517.0 0.0 0.0 10.0 0.0 206.044 1.0 temp/specs_ms.mgf79 1.0 (R)-lipoic acid 206.043521688 1+ OC(=O)CCCC[C@@H]1CCSS1 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1 0.0 C8H14O2S2 AGBQKNBQESQNJD-SSDOTTSWSA-N AGBQKNBQESQNJD Organoheterocyclic compounds Dithiolanes Lipoic acids and derivatives Fatty Acids and Conjugates Thia fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d1b52790b9ea4fcfb830342498608505
80 1 205.195 0 205.195 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 70 GNPS2-PRIVATE-d91b0c2d9a1f4f9f9427d2d9d819871d 80.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 69031.9 0.0 0.0 9.0 0.0 205.195 0.0 temp/specs_ms.mgf80 1.0 (±)-α-Bisabolol 205.194525452 0+ [H][C@@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 0.0 C15H26O RGZSQWQPBWRIAQ-CABCVRRESA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d91b0c2d9a1f4f9f9427d2d9d819871d
81 1 445.404 1 445.404 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3dc51a7578d945d58c8d8ad0633ef7b1 81.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 33362.6 0.0 0.0 11.0 0.0 445.404 1.0 temp/specs_ms.mgf81 1.0 (±)-α-Bisabolol 445.404006904 1+ [H][C@@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1 0.0 C15H26O RGZSQWQPBWRIAQ-CABCVRRESA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3dc51a7578d945d58c8d8ad0633ef7b1
82 1 265.143 1 265.143 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 57 GNPS2-PRIVATE-3a21aa42cd29461a80583938e60766ec 82.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 194565.0 0.0 0.0 14.0 0.0 265.143 1.0 temp/specs_ms.mgf82 1.0 (S)-Abscisic acid 265.14343512 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 0.0 C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3a21aa42cd29461a80583938e60766ec
83 1 247.132 1 247.132 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 57 GNPS2-PRIVATE-775fcf61a2ae465691db55c816bdbdf0 83.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 702670.0 0.0 0.0 11.0 0.0 247.132 1.0 temp/specs_ms.mgf83 1.0 (S)-Abscisic acid 247.13231912 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 0.0 C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-775fcf61a2ae465691db55c816bdbdf0
84 1 551.262 1 551.262 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3cf304437566476bb24c29e34d873436 84.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1596110.0 0.0 0.0 15.0 0.0 551.262 1.0 temp/specs_ms.mgf84 1.0 (S)-Abscisic acid 551.26153624 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 0.0 C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3cf304437566476bb24c29e34d873436
85 1 287.125 1 287.125 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2877bcd61cad4bd78f0fcd2d53955ef4 85.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22384.9 0.0 0.0 12.0 0.0 287.125 1.0 temp/specs_ms.mgf85 1.0 (S)-Abscisic acid 287.12537712 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 0.0 C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2877bcd61cad4bd78f0fcd2d53955ef4
86 1 229.122 1 229.122 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 57 GNPS2-PRIVATE-5b51ebd5b92b41e4b23830f1691a77d0 86.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.979801 581264.0 0.0 0.0 11.0 0.0 229.122 1.0 temp/specs_ms.mgf86 1.0 (S)-Abscisic acid 229.12229512 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 0.0 C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5b51ebd5b92b41e4b23830f1691a77d0
87 1 529.28 1 529.28 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 57 GNPS2-PRIVATE-1fa932496a3445238ba76549a6ce5097 87.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 414860.0 0.0 0.0 14.0 0.0 529.28 1.0 temp/specs_ms.mgf87 1.0 (S)-Abscisic acid 529.27959424 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 0.0 C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1fa932496a3445238ba76549a6ce5097
88 1 303.099 1 303.099 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e4dab709f2b14d179442b46314be2c91 88.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 19558.1 0.0 0.0 11.0 0.0 303.099 1.0 temp/specs_ms.mgf88 1.0 (S)-Abscisic acid 303.09931712 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 0.0 C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e4dab709f2b14d179442b46314be2c91
89 1 567.235 1 567.235 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-743ede030ddf4a0fbdccab3bbecfd504 89.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 42512.3 0.0 0.0 23.0 0.0 567.235 1.0 temp/specs_ms.mgf89 1.0 (S)-Abscisic acid 567.23547624 1+ OC(=O)\C=C(/C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1 0.0 C15H20O4 JLIDBLDQVAYHNE-IBPUIESWSA-N JLIDBLDQVAYHNE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Apocarotenoids Apocarotenoids(ε-) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-743ede030ddf4a0fbdccab3bbecfd504
90 1 324.136 0 324.136 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-aa1ef6aaaafa4f5abfca62fbf1b9cf45 90.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 493743.0 0.0 0.0 13.0 0.0 324.136 0.0 temp/specs_ms.mgf90 1.0 (R)-Glabridin 324.13615912 0+ CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2 InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3 0.0 C20H20O4 LBQIJVLKGVZRIW-UHFFFAOYSA-N LBQIJVLKGVZRIW Phenylpropanoids and polyketides Isoflavonoids Pyranoisoflavonoids Isoflavonoids Isoflavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aa1ef6aaaafa4f5abfca62fbf1b9cf45
91 1 325.143 1 325.143 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-5294053bffc04d669bcb58fe7cdf14e1 91.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 7499860.0 0.0 0.0 10.0 0.0 325.143 1.0 temp/specs_ms.mgf91 1.0 (R)-Glabridin 325.14343512 1+ CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2 InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3 0.0 C20H20O4 LBQIJVLKGVZRIW-UHFFFAOYSA-N LBQIJVLKGVZRIW Phenylpropanoids and polyketides Isoflavonoids Pyranoisoflavonoids Isoflavonoids Isoflavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5294053bffc04d669bcb58fe7cdf14e1
92 1 358.142 0 358.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 41 GNPS2-PRIVATE-bb72aabfe4c348e6aa7a8e7145207d3c 92.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 218316.0 0.0 0.0 20.0 0.0 358.142 0.0 temp/specs_ms.mgf92 1.0 (-)-Matairesinol 358.14163842399995 0+ [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 0.0 C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N MATGKVZWFZHCLI Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bb72aabfe4c348e6aa7a8e7145207d3c
93 1 359.149 1 359.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 41 GNPS2-PRIVATE-09f60d42fc5441e5a24797e845c6bc30 93.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 274909.0 0.0 0.0 17.0 0.0 359.149 1.0 temp/specs_ms.mgf93 1.0 (-)-Matairesinol 359.14891442399994 1+ [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 0.0 C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N MATGKVZWFZHCLI Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-09f60d42fc5441e5a24797e845c6bc30
94 1 341.138 1 341.138 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 41 GNPS2-PRIVATE-f14edc4016344a40b6f5376523ac9a4c 94.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 347688.0 0.0 0.0 13.0 0.0 341.138 1.0 temp/specs_ms.mgf94 1.0 (-)-Matairesinol 341.1377984239999 1+ [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 0.0 C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N MATGKVZWFZHCLI Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f14edc4016344a40b6f5376523ac9a4c
95 1 381.131 1 381.131 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-23d3b4e7ea514b258973d7b9ad18b8c7 95.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18602.7 0.0 0.0 9.0 0.0 381.131 1.0 temp/specs_ms.mgf95 1.0 (-)-Matairesinol 381.130856424 1+ [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 0.0 C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N MATGKVZWFZHCLI Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-23d3b4e7ea514b258973d7b9ad18b8c7
96 1 397.105 1 397.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ba4a2524d4224246a8b8eaf82476ab9f 96.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18405.7 0.0 0.0 10.0 0.0 397.105 1.0 temp/specs_ms.mgf96 1.0 (-)-Matairesinol 397.104796424 1+ [H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1 InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1 0.0 C20H22O6 MATGKVZWFZHCLI-LSDHHAIUSA-N MATGKVZWFZHCLI Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ba4a2524d4224246a8b8eaf82476ab9f
97 1 459.092 1 459.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-45beeb94ed424642ac05b9723aa7cb5c 97.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 259083.0 0.0 0.0 19.0 0.0 459.092 1.0 temp/specs_ms.mgf97 1.0 (-)-Epigallocatechin-3-gallate 459.0921873959999 1+ OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1 InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1 0.0 C22H18O11 WMBWREPUVVBILR-WIYYLYMNSA-N WMBWREPUVVBILR Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-45beeb94ed424642ac05b9723aa7cb5c
98 1 519.201 1 519.201 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-6ca8a88c52e74e11864287765295ac59 98.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 95266.9 0.0 0.0 16.0 0.0 519.201 1.0 temp/specs_ms.mgf98 1.0 (-)-Gossypol 519.20134392 1+ CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 0.0 C30H30O8 QBKSWRVVCFFDOT-UHFFFAOYSA-N QBKSWRVVCFFDOT Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Cadinane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6ca8a88c52e74e11864287765295ac59
99 1 501.19 1 501.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-74348408caeb41bfac4f678f0edaad1a 99.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.957568 96374.7 0.0 0.0 22.0 0.0 501.19 1.0 temp/specs_ms.mgf99 1.0 (-)-Gossypol 501.1902279199999 1+ CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3 0.0 C30H30O8 QBKSWRVVCFFDOT-UHFFFAOYSA-N QBKSWRVVCFFDOT Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Cadinane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-74348408caeb41bfac4f678f0edaad1a
100 1 197.154 1 197.154 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-45dd994da4204b8aa1de1a6fffbcc3e4 100.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 45120.0 0.0 0.0 10.0 0.0 197.154 1.0 temp/specs_ms.mgf100 1.0 2-Hexenal 197.15360588 1+ CCCC=CC=O InChI=1S/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3 0.0 C6H10O MBDOYVRWFFCFHM-UHFFFAOYSA-N MBDOYVRWFFCFHM Organic oxygen compounds Organooxygen compounds Carbonyl compounds Fatty acyls Fatty aldehydes Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-45dd994da4204b8aa1de1a6fffbcc3e4
101 1 130.065 1 130.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1
102 1 175.123 1 175.123 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1f6b6829ecb248aa83e5ced7142b64da 102.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 149570.0 0.0 0.0 9.0 0.0 175.123 1.0 temp/specs_ms.mgf102 1.0 3-(Dimethylaminomethyl)indole 175.12297444799998 1+ CN(C)CC1=CNC2=CC=CC=C12 InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 0.0 C11H14N2 OCDGBSUVYYVKQZ-UHFFFAOYSA-N OCDGBSUVYYVKQZ Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1f6b6829ecb248aa83e5ced7142b64da
103 1 387.195 1 387.195 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2e3f6b76892a40b590736445f8d9e7f4 103.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 359109.0 0.0 0.0 21.0 0.0 387.195 1.0 temp/specs_ms.mgf103 1.0 3-(Dimethylaminomethyl)indole 387.194554896 1+ CN(C)CC1=CNC2=CC=CC=C12 InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 0.0 C11H14N2 OCDGBSUVYYVKQZ-UHFFFAOYSA-N OCDGBSUVYYVKQZ Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2e3f6b76892a40b590736445f8d9e7f4
104 1 245.081 1 245.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6987b0226a3546e2b2040bca54777171 104.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 25479.4 0.0 0.0 10.0 0.0 245.081 1.0 temp/specs_ms.mgf104 1.0 3,3',4'5-Tetrahydroxystilbene 245.080834864 1+ OC1=CC(\C=C\C2=CC(O)=C(O)C=C2)=CC(O)=C1 InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ 0.0 C14H12O4 CDRPUGZCRXZLFL-OWOJBTEDSA-N CDRPUGZCRXZLFL Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6987b0226a3546e2b2040bca54777171
105 1 265.05 1 265.05 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-5f44b4b1862f4330b26be3f936c3870c 105.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36399.8 0.0 0.0 11.0 0.0 265.05 1.0 temp/specs_ms.mgf105 1.0 3,3',4',7-Tetrahydroxyflavone 265.049524104 1+ COC1=CC=C(C=C1O)C1=C(O)C(=O)C2=CC=C(O)C=C2O1 InChI=1S/C16H12O6/c1-21-12-5-2-8(6-11(12)18)16-15(20)14(19)10-4-3-9(17)7-13(10)22-16/h2-7,17-18,20H,1H3 0.0 C16H12O6 QVYSSMFEUBQBEU-UHFFFAOYSA-N QVYSSMFEUBQBEU Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5f44b4b1862f4330b26be3f936c3870c
106 1 156.069 0 156.069 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 139 GNPS2-PRIVATE-52768d4e217b4299a0977f1a16111a50 106.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.960006 24111.2 0.0 0.0 8.0 0.0 156.069 0.0 temp/specs_ms.mgf106 1.0 3-Indoleacetonitrile 156.068748256 0+ N#CCC1=CNC2=C1C=CC=C2 InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 0.0 H3N DMCPFOBLJMLSNX-UHFFFAOYSA-N DMCPFOBLJMLSNX Organoheterocyclic compounds Indoles and derivatives Indoles Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-52768d4e217b4299a0977f1a16111a50
107 1 313.145 1 313.145 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 7 GNPS2-PRIVATE-bb8bcac752ba404fa0bd170dd233c0c0 107.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 86568.5 0.0 0.0 15.0 0.0 313.145 1.0 temp/specs_ms.mgf107 1.0 3-Indoleacetonitrile 313.144772512 1+ N#CCC1=CNC2=C1C=CC=C2 InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 0.0 H3N DMCPFOBLJMLSNX-UHFFFAOYSA-N DMCPFOBLJMLSNX Organoheterocyclic compounds Indoles and derivatives Indoles Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bb8bcac752ba404fa0bd170dd233c0c0
108 1 164.02 1 164.02 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-0230768962d64859850d1229c0f74026 108.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3489650.0 0.0 0.0 6.0 0.0 164.02 1.0 temp/specs_ms.mgf108 1.0 3-Methylsulfinylpropyl isothiocyanate 164.019831908 1+ CS(=O)CCCN=C=S InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3 0.0 C5H9NOS2 LELAOEBVZLPXAZ-UHFFFAOYSA-N LELAOEBVZLPXAZ mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0230768962d64859850d1229c0f74026
109 1 186.002 1 186.002 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 25 GNPS2-PRIVATE-53f63cfd47cc4216b9b7256c7b1248d7 109.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.978661 33847.8 0.0 0.0 8.0 0.0 186.002 1.0 temp/specs_ms.mgf109 1.0 3-Methylsulfinylpropyl isothiocyanate 186.001773908 1+ CS(=O)CCCN=C=S InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3 0.0 C5H9NOS2 LELAOEBVZLPXAZ-UHFFFAOYSA-N LELAOEBVZLPXAZ mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-53f63cfd47cc4216b9b7256c7b1248d7
110 1 198.141 1 198.141 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3937be6f63dc48b49c7ff53e425ade64 110.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.893947 14103.9 0.0 0.0 7.0 0.0 198.141 1.0 temp/specs_ms.mgf110 1.0 7-Isopropyl-1,4-dimethylazulene 198.140850576 1+ CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1 InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 0.0 C15H18 FWKQNCXZGNBPFD-UHFFFAOYSA-N FWKQNCXZGNBPFD Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Guaiane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3937be6f63dc48b49c7ff53e425ade64
111 1 435.245 0 435.245 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-72592f13961d4e8a975d05d6b72ee2c7 111.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 86625.4 0.0 0.0 13.0 0.0 435.245 0.0 temp/specs_ms.mgf111 1.0 7-Isopropyl-1,4-dimethylazulene 435.244859152 0+ CC(C)C1=CC2=C(C)C=CC2=C(C)C=C1 InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3 0.0 C15H18 FWKQNCXZGNBPFD-UHFFFAOYSA-N FWKQNCXZGNBPFD Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Guaiane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-72592f13961d4e8a975d05d6b72ee2c7
112 1 203.095 0 203.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-87705a85a36245c79715c8cd0fc01cfc 112.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.977049 1397580.0 0.0 0.0 9.0 0.0 203.095 0.0 temp/specs_ms.mgf112 1.0 3-Indolebutyric acid 203.094628656 0+ OC(=O)CCCC1=CNC2=C1C=CC=C2 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 0.0 C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-87705a85a36245c79715c8cd0fc01cfc
113 1 204.102 1 204.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-defa58afaa4642bcb6c42f9006947d8c 113.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99692 4796020.0 0.0 0.0 13.0 0.0 204.102 1.0 temp/specs_ms.mgf113 1.0 3-Indolebutyric acid 204.101904656 1+ OC(=O)CCCC1=CNC2=C1C=CC=C2 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 0.0 C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-defa58afaa4642bcb6c42f9006947d8c
114 1 186.091 1 186.091 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-c955947acdff449cba8e809e950725e4 114.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.989411 244276.0 0.0 0.0 11.0 0.0 186.091 1.0 temp/specs_ms.mgf114 1.0 3-Indolebutyric acid 186.090788656 1+ OC(=O)CCCC1=CNC2=C1C=CC=C2 InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15) 0.0 C12H13NO2 JTEDVYBZBROSJT-UHFFFAOYSA-N JTEDVYBZBROSJT Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c955947acdff449cba8e809e950725e4
115 1 254.058 0 254.058 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 106 GNPS2-PRIVATE-7c901fbd73954453925160fb09c45934 115.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.907534 171171.0 0.0 0.0 9.0 0.0 254.058 0.0 temp/specs_ms.mgf115 1.0 5,7-Dihydroxyflavone 254.0579088 0+ OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H 0.0 C15H10O4 RTIXKCRFFJGDFG-UHFFFAOYSA-N RTIXKCRFFJGDFG Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7c901fbd73954453925160fb09c45934
116 1 255.065 1 255.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 106 GNPS2-PRIVATE-4403847a82644bf6b69c60e1b1c40fa3 116.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.959881 67579.8 0.0 0.0 10.0 0.0 255.065 1.0 temp/specs_ms.mgf116 1.0 5,7-Dihydroxyflavone 255.0651848 1+ OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1 InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H 0.0 C15H10O4 RTIXKCRFFJGDFG-UHFFFAOYSA-N RTIXKCRFFJGDFG Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4403847a82644bf6b69c60e1b1c40fa3
117 1 487.341 1 487.341 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-c63d50885fd44b79bbea0bfbb33691f1 117.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 309002.0 0.0 0.0 24.0 0.0 487.341 1.0 temp/specs_ms.mgf117 1.0 6beta-Hydroxyasiatic acid 487.3412492559999 1+ [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1 0.0 C30H48O6 PRAUVHZJPXOEIF-VGKQSNDQSA-N PRAUVHZJPXOEIF Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c63d50885fd44b79bbea0bfbb33691f1
118 1 527.334 1 527.334 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-4985d4172fdf450a9a8d584c01893a29 118.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38794.6 0.0 0.0 11.0 0.0 527.334 1.0 temp/specs_ms.mgf118 1.0 6beta-Hydroxyasiatic acid 527.3343072559999 1+ [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1 0.0 C30H48O6 PRAUVHZJPXOEIF-VGKQSNDQSA-N PRAUVHZJPXOEIF Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4985d4172fdf450a9a8d584c01893a29
119 1 469.331 1 469.331 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-3d1f25545aac4c198084135f09dd5937 119.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 156681.0 0.0 0.0 21.0 0.0 469.331 1.0 temp/specs_ms.mgf119 1.0 6beta-Hydroxyasiatic acid 469.3312252559999 1+ [H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1 0.0 C30H48O6 PRAUVHZJPXOEIF-VGKQSNDQSA-N PRAUVHZJPXOEIF Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3d1f25545aac4c198084135f09dd5937
120 1 516.127 0 516.127 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 49 GNPS2-PRIVATE-0e7a6cc2db4642b4bd949eb3eb82d4eb 120.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 228080.0 0.0 0.0 24.0 0.0 516.127 0.0 temp/specs_ms.mgf120 1.0 4,5-Di-O-caffeoylquinic acid 516.1267762079999 0+ O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 0.0 C25H24O12 UFCLZKMFXSILNL-RVXRWRFUSA-N UFCLZKMFXSILNL Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0e7a6cc2db4642b4bd949eb3eb82d4eb
121 1 517.134 1 517.134 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 49 GNPS2-PRIVATE-4a3589c5752b4f1499eeaf9499e1885b 121.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 420675.0 0.0 0.0 19.0 0.0 517.134 1.0 temp/specs_ms.mgf121 1.0 4,5-Di-O-caffeoylquinic acid 517.134052208 1+ O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 0.0 C25H24O12 UFCLZKMFXSILNL-RVXRWRFUSA-N UFCLZKMFXSILNL Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4a3589c5752b4f1499eeaf9499e1885b
122 1 499.123 1 499.123 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 49 GNPS2-PRIVATE-13dd1b5f7ee84c1bb0f624fa9f51a448 122.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1143860.0 0.0 0.0 17.0 0.0 499.123 1.0 temp/specs_ms.mgf122 1.0 4,5-Di-O-caffeoylquinic acid 499.1229362079999 1+ O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 0.0 C25H24O12 UFCLZKMFXSILNL-RVXRWRFUSA-N UFCLZKMFXSILNL Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-13dd1b5f7ee84c1bb0f624fa9f51a448
123 1 539.116 1 539.116 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 82 GNPS2-PRIVATE-66fa5c1fcb83486a943e4110f57abd27 123.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 84310.6 0.0 0.0 18.0 0.0 539.116 1.0 temp/specs_ms.mgf123 1.0 4,5-Di-O-caffeoylquinic acid 539.115994208 1+ O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\C=C\C1=CC=C(O)C(O)=C1)C(O)=O InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1 0.0 C25H24O12 UFCLZKMFXSILNL-RVXRWRFUSA-N UFCLZKMFXSILNL Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-66fa5c1fcb83486a943e4110f57abd27
124 1 121.065 1 121.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-fe4a847375874104a9ac01f04ea05101 124.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.896185 179418.0 0.0 0.0 4.0 0.0 121.065 1.0 temp/specs_ms.mgf124 1.0 Acetophenone 121.064790876 1+ CC(=O)C1=CC=CC=C1 InChI=1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3 0.0 C8H8O KWOLFJPFCHCOCG-UHFFFAOYSA-N KWOLFJPFCHCOCG Organic oxygen compounds Organooxygen compounds Carbonyl compounds Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fe4a847375874104a9ac01f04ea05101
125 1 103.054 0 103.054 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1
126 1 163.038 1 163.038 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-970c42cbe5834dacb7ff590f235a85ea 126.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38398.8 0.0 0.0 9.0 0.0 163.038 1.0 temp/specs_ms.mgf126 1.0 Aspirin 163.038418736 1+ CC(=O)OC1=CC=CC=C1C(O)=O InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) 0.0 C9H8O4 BSYNRYMUTXBXSQ-UHFFFAOYSA-N BSYNRYMUTXBXSQ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-970c42cbe5834dacb7ff590f235a85ea
127 1 227.177 1 227.177 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 130 GNPS2-PRIVATE-0b1d2b8dab4c4004b2fddacbb41cf829 127.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 50175.6 0.0 0.0 9.0 0.0 227.177 1.0 temp/specs_ms.mgf127 1.0 beta-Elemene 227.177018768 1+ CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1 0.0 C15H24 OPFTUNCRGUEPRZ-QLFBSQMISA-N OPFTUNCRGUEPRZ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Elemane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0b1d2b8dab4c4004b2fddacbb41cf829
128 1 216.042 0 216.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-5ce780d1bcee4c0298ac4baaa0a6144a 128.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.880959 121705.0 0.0 0.0 10.0 0.0 216.042 0.0 temp/specs_ms.mgf128 1.0 Bergapten 216.042258736 0+ COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 0.0 C12H8O4 BGEBZHIAGXMEMV-UHFFFAOYSA-N BGEBZHIAGXMEMV Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5ce780d1bcee4c0298ac4baaa0a6144a
129 1 217.05 1 217.05 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-ecce461b6d944b65ad27b63aecf9e189 129.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.982474 149691.0 0.0 0.0 7.0 0.0 217.05 1.0 temp/specs_ms.mgf129 1.0 Bergapten 217.049534736 1+ COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 0.0 C12H8O4 BGEBZHIAGXMEMV-UHFFFAOYSA-N BGEBZHIAGXMEMV Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ecce461b6d944b65ad27b63aecf9e189
130 1 433.092 0 433.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-4c4b32f5f77e44dd924430c1f9aaf07e 130.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 43916.4 0.0 0.0 13.0 0.0 433.092 0.0 temp/specs_ms.mgf130 1.0 Bergapten 433.091793472 0+ COC1=C2C=CC(=O)OC2=CC2=C1C=CO2 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 0.0 C12H8O4 BGEBZHIAGXMEMV-UHFFFAOYSA-N BGEBZHIAGXMEMV Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4c4b32f5f77e44dd924430c1f9aaf07e
131 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-17cd8fc2ad314333a1aba07f75a3220f 131.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 367662.0 0.0 0.0 11.0 0.0 271.06 1.0 temp/specs_ms.mgf131 1.0 Apigenin 271.06009942 1+ OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H 0.0 C15H10O5 KZNIFHPLKGYRTM-UHFFFAOYSA-N KZNIFHPLKGYRTM Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-17cd8fc2ad314333a1aba07f75a3220f
132 1 290.175 1 290.175 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 109 GNPS2-PRIVATE-2cff8bd9f55048d7ba76a7bffb705f44 132.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5898540.0 0.0 0.0 11.0 0.0 290.175 1.0 temp/specs_ms.mgf132 1.0 Atropine 290.175069596 1+ CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? 0.0 C17H23NO3 RKUNBYITZUJHSG-SPUOUPEWSA-N RKUNBYITZUJHSG Ornithine alkaloids Tropane alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2cff8bd9f55048d7ba76a7bffb705f44
133 1 543.321 2 272.16 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 109 GNPS2-PRIVATE-c9e54a803073410ca79f632804172e91 133.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 153937.0 0.0 0.0 15.0 0.0 272.164 2.0 temp/specs_ms.mgf133 1.0 Atropine 272.163953596 2+ CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1 InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16? 0.0 C17H23NO3 RKUNBYITZUJHSG-SPUOUPEWSA-N RKUNBYITZUJHSG Ornithine alkaloids Tropane alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c9e54a803073410ca79f632804172e91
134 1 327.147 0 327.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 84 GNPS2-PRIVATE-48e39e0cc4ed47d7af8d2baece5f77a9 134.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2594310.0 0.0 0.0 14.0 0.0 327.147 0.0 temp/specs_ms.mgf134 1.0 Boldine 327.147058152 0+ COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34 InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 0.0 C19H21NO4 LZJRNLRASBVRRX-UHFFFAOYSA-N LZJRNLRASBVRRX Tyrosine alkaloids Aporphine alkaloids|Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-48e39e0cc4ed47d7af8d2baece5f77a9
135 1 328.154 1 328.154 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 84 GNPS2-PRIVATE-edd2fb4a590649d0b51382c166357f6c 135.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15954500.0 0.0 0.0 16.0 0.0 328.154 1.0 temp/specs_ms.mgf135 1.0 Boldine 328.154334152 1+ COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34 InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3 0.0 C19H21NO4 LZJRNLRASBVRRX-UHFFFAOYSA-N LZJRNLRASBVRRX Tyrosine alkaloids Aporphine alkaloids|Isoquinoline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-edd2fb4a590649d0b51382c166357f6c
136 1 410.173 0 410.173 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 35 GNPS2-PRIVATE-051b856271c04a7fb92bd323f1c45d5b 136.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 9142090.0 0.0 0.0 18.0 0.0 410.173 0.0 temp/specs_ms.mgf136 1.0 alpha-Mangostin 410.172938552 0+ COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 0.0 C24H26O6 GNRIZKKCNOBBMO-UHFFFAOYSA-N GNRIZKKCNOBBMO Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthones Plant xanthones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-051b856271c04a7fb92bd323f1c45d5b
137 1 411.18 1 411.18 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 35 GNPS2-PRIVATE-c46a10fc68ce4570864dc5179a6017c3 137.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10485000.0 0.0 0.0 14.0 0.0 411.18 1.0 temp/specs_ms.mgf137 1.0 alpha-Mangostin 411.180214552 1+ COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3 0.0 C24H26O6 GNRIZKKCNOBBMO-UHFFFAOYSA-N GNRIZKKCNOBBMO Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthones Plant xanthones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c46a10fc68ce4570864dc5179a6017c3
138 1 446.085 1 446.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 119 GNPS2-PRIVATE-022f6cad2e11404690401de4c4790e22 138.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1323180.0 0.0 0.0 20.0 0.0 446.085 1.0 temp/specs_ms.mgf138 1.0 Baicalin 446.0849113959999 1+ O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1 0.0 C21H18O11 IKIIZLYTISPENI-UNJWAJPSSA-N IKIIZLYTISPENI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-022f6cad2e11404690401de4c4790e22
139 1 447.092 1 447.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 53 GNPS2-PRIVATE-ede81497dfbe45d39a2eb4d4836f1125 139.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1438330.0 0.0 0.0 16.0 0.0 447.092 1.0 temp/specs_ms.mgf139 1.0 Baicalin 447.0921873959999 1+ O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1 0.0 C21H18O11 IKIIZLYTISPENI-UNJWAJPSSA-N IKIIZLYTISPENI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ede81497dfbe45d39a2eb4d4836f1125
140 1 915.159 1 915.159 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 157 GNPS2-PRIVATE-f33e644c208643fe83faaae5340b3b69 140.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 122159.0 0.0 0.0 12.0 0.0 915.159 1.0 temp/specs_ms.mgf140 1.0 Baicalin 915.1590407919998 1+ O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1 0.0 C21H18O11 IKIIZLYTISPENI-UNJWAJPSSA-N IKIIZLYTISPENI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f33e644c208643fe83faaae5340b3b69
141 1 469.074 1 469.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 157 GNPS2-PRIVATE-8a0af0a02d5e4397a33f9640050a107d 141.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 123867.0 0.0 0.0 14.0 0.0 469.074 1.0 temp/specs_ms.mgf141 1.0 Baicalin 469.0741293959999 1+ O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1 0.0 C21H18O11 IKIIZLYTISPENI-UNJWAJPSSA-N IKIIZLYTISPENI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8a0af0a02d5e4397a33f9640050a107d
142 1 466.148 1 466.148 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c74655246d924f168cc572d97bb594f7 142.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22204.6 0.0 0.0 12.0 0.0 466.148 1.0 temp/specs_ms.mgf142 1.0 Agnuside 466.1475116519999 1+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 0.0 C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c74655246d924f168cc572d97bb594f7
143 1 449.144 1 449.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 78 GNPS2-PRIVATE-cff31941d54b4dc59b046d59f21065e4 143.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 997013.0 0.0 0.0 16.0 0.0 449.144 1.0 temp/specs_ms.mgf143 1.0 Agnuside 449.1436716519999 1+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 0.0 C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cff31941d54b4dc59b046d59f21065e4
144 1 955.284 1 955.284 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-813c576ab358418a91af49c70a791d90 144.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 105893.0 0.0 0.0 9.0 0.0 955.284 1.0 temp/specs_ms.mgf144 1.0 Agnuside 955.2842413039998 1+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 0.0 C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-813c576ab358418a91af49c70a791d90
145 1 489.137 1 489.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b7ba9369b23d402eb16ebd537beeea63 145.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992018 204421.0 0.0 0.0 17.0 0.0 489.137 1.0 temp/specs_ms.mgf145 1.0 Agnuside 489.1367296519999 1+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 0.0 C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b7ba9369b23d402eb16ebd537beeea63
146 1 431.134 0 431.134 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b6d7fb6a537843cbb0b8e0ab53071c5e 146.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 69669.2 0.0 0.0 16.0 0.0 431.134 0.0 temp/specs_ms.mgf146 1.0 Agnuside 431.1336476519999 0+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 0.0 C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b6d7fb6a537843cbb0b8e0ab53071c5e
147 1 505.111 1 505.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-90b4b9c040b64256b34ac99d13e6e9e7 147.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5601.31 0.0 0.0 15.0 0.0 505.111 1.0 temp/specs_ms.mgf147 1.0 Agnuside 505.1106696519999 1+ OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2 0.0 C22H26O11 GLACGTLACKLUJX-UHFFFAOYSA-N GLACGTLACKLUJX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-90b4b9c040b64256b34ac99d13e6e9e7
148 1 135.08 0 135.08 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-34279731d1b04df5868bf687737c150a 148.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.978725 398864.0 0.0 0.0 5.0 0.0 135.08 0.0 temp/specs_ms.mgf148 1.0 Cinnamyl alcohol 135.08044094 0+ OCC=CC1=CC=CC=C1 InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2 0.0 C9H10O OOCCDEMITAIZTP-UHFFFAOYSA-N OOCCDEMITAIZTP Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-34279731d1b04df5868bf687737c150a
149 1 184.986 1 184.986 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 94 GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2 149.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 90080.8 0.0 0.0 9.0 0.0 184.986 1.0 temp/specs_ms.mgf149 1.0 Di-2-propenyl disulfide, 9CI 184.98555032 1+ C=CCSSCC=C InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2 0.0 C6H10S2 PFRGXCVKLLPLIP-UHFFFAOYSA-N PFRGXCVKLLPLIP mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-94c11c7899c64c26b368dc9b2c182bb2
150 1 153.127 0 153.127 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 112 GNPS2-PRIVATE-2c9df879df004599b12b702cc7a3d859 150.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 100527.0 0.0 0.0 7.0 0.0 153.127 0.0 temp/specs_ms.mgf150 1.0 Camphor 153.127391132 0+ [H][C@@]12CC[C@@](C)(C(=O)C1)C2(C)C InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 0.0 C10H16O DSSYKIVIOFKYAU-XCBNKYQSSA-N DSSYKIVIOFKYAU Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Camphane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2c9df879df004599b12b702cc7a3d859
151 1 163.075 1 163.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-c24681e7e59d413d8ff4b3622e7c8709 151.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 50628.1 0.0 0.0 9.0 0.0 163.075 1.0 temp/specs_ms.mgf151 1.0 Cassiastearoptene 163.07535556 1+ COC1=CC=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+ 0.0 C10H10O2 KKVZAVRSVHUSPL-GQCTYLIASA-N KKVZAVRSVHUSPL Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c24681e7e59d413d8ff4b3622e7c8709
152 1 284.068 0 284.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 115 GNPS2-PRIVATE-97bb967f22db4b208a2dc3b8e21c1e50 152.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.971205 1090170.0 0.0 0.0 14.0 0.0 284.068 0.0 temp/specs_ms.mgf152 1.0 Biochanin A 284.068473484 0+ COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 0.0 C16H12O5 WUADCCWRTIWANL-UHFFFAOYSA-N WUADCCWRTIWANL Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-97bb967f22db4b208a2dc3b8e21c1e50
153 1 285.076 1 285.076 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 115 GNPS2-PRIVATE-7d81eedd7ee845d6a859f20190c589bb 153.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.984269 2515030.0 0.0 0.0 14.0 0.0 285.076 1.0 temp/specs_ms.mgf153 1.0 Biochanin A 285.075749484 1+ COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 0.0 C16H12O5 WUADCCWRTIWANL-UHFFFAOYSA-N WUADCCWRTIWANL Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7d81eedd7ee845d6a859f20190c589bb
154 1 591.126 1 591.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-959002d1e8cf4a21a48cb541ec6ccceb 154.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 26963.2 0.0 0.0 12.0 0.0 591.126 1.0 temp/specs_ms.mgf154 1.0 Biochanin A 591.126164968 1+ COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 0.0 C16H12O5 WUADCCWRTIWANL-UHFFFAOYSA-N WUADCCWRTIWANL Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-959002d1e8cf4a21a48cb541ec6ccceb
155 1 307.058 0 307.058 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c3f132368f834fa8891bc2469691da7c 155.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 28813.4 0.0 0.0 17.0 0.0 307.058 0.0 temp/specs_ms.mgf155 1.0 Biochanin A 307.057691484 0+ COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 0.0 C16H12O5 WUADCCWRTIWANL-UHFFFAOYSA-N WUADCCWRTIWANL Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c3f132368f834fa8891bc2469691da7c
156 1 306.206 1 306.206 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 23 GNPS2-PRIVATE-7d27445b75154ec1ad6d2c026e9a0480 156.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 97912500.0 0.0 0.0 14.0 0.0 306.206 1.0 temp/specs_ms.mgf156 1.0 Capsaicin 306.206369724 1+ COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ 0.0 C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7d27445b75154ec1ad6d2c026e9a0480
157 1 633.387 1 633.387 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-9f6260921ae442d39ed2a1cf9dad318e 157.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 164667.0 0.0 0.0 10.0 0.0 633.387 1.0 temp/specs_ms.mgf157 1.0 Capsaicin 633.3874054480001 1+ COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ 0.0 C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9f6260921ae442d39ed2a1cf9dad318e
158 1 328.188 1 328.188 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b1b40baf83324f3b91eb7b1b7c2b0481 158.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17699.7 0.0 0.0 10.0 0.0 328.188 1.0 temp/specs_ms.mgf158 1.0 Capsaicin 328.188311724 1+ COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ 0.0 C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b1b40baf83324f3b91eb7b1b7c2b0481
159 1 611.405 1 611.405 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 23 GNPS2-PRIVATE-1fe372f8b6464ec7a8afd5bd9ed0e990 159.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2922420.0 0.0 0.0 14.0 0.0 611.405 1.0 temp/specs_ms.mgf159 1.0 Capsaicin 611.4054634480001 1+ COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ 0.0 C18H27NO3 YKPUWZUDDOIDPM-SOFGYWHQSA-N YKPUWZUDDOIDPM Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1fe372f8b6464ec7a8afd5bd9ed0e990
160 1 344.162 0 344.162 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3fab8ccca8174442a511eb1320db8f64 160.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17456.6 0.0 0.0 10.0 0.0 344.162 0.0 temp/specs_ms.mgf160 1.0 Capsaicin 344.16225172400004 0+ COC1=C(O)C=CC(CNC(=O)CCCC\C=C\C(C)C)=C1 InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+ 0.0 C18H27NO3 Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3fab8ccca8174442a511eb1320db8f64
161 1 327.107 1 327.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3f7bdcecbc6f424fbf3dc5975ab432e5 161.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 24937.5 0.0 0.0 12.0 0.0 327.107 1.0 temp/specs_ms.mgf161 1.0 Bilobalide 327.10744353599995 1+ [H][C@]12C[C@@](O)(C(C)(C)C)[C@]34[C@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15+/m0/s1 0.0 C15H18O8 MOLPUWBMSBJXER-NRSGSQFTSA-N MOLPUWBMSBJXER Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3f7bdcecbc6f424fbf3dc5975ab432e5
162 1 675.19 1 675.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f550ae7879bc482f9db21e1dc46c9bca 162.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 40809.0 0.0 0.0 13.0 0.0 675.19 1.0 temp/specs_ms.mgf162 1.0 Bilobalide 675.189553072 1+ [H][C@]12C[C@@](O)(C(C)(C)C)[C@]34[C@H](O)C(=O)O[C@@]3([H])OC(=O)[C@]14CC(=O)O2 InChI=1S/C15H18O8/c1-12(2,3)14(20)4-6-13(5-7(16)21-6)10(19)23-11-15(13,14)8(17)9(18)22-11/h6,8,11,17,20H,4-5H2,1-3H3/t6-,8+,11-,13-,14+,15+/m0/s1 0.0 C15H18O8 MOLPUWBMSBJXER-NRSGSQFTSA-N MOLPUWBMSBJXER Lipids and lipid-like molecules Prenol lipids Terpene lactones Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f550ae7879bc482f9db21e1dc46c9bca
163 1 354.095 0 354.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 2 GNPS2-PRIVATE-0556796b8674432eb6fecdfac616aa65 163.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 182166.0 0.0 0.0 17.0 0.0 354.095 0.0 temp/specs_ms.mgf163 1.0 Chlorogenic acid 354.09508215599993 0+ O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 0.0 C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0556796b8674432eb6fecdfac616aa65
164 1 355.102 1 355.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 49 GNPS2-PRIVATE-0090e40d620e4c6893604fe5c768993f 164.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 662673.0 0.0 0.0 11.0 0.0 355.102 1.0 temp/specs_ms.mgf164 1.0 Chlorogenic acid 355.1023581559999 1+ O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 0.0 C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0090e40d620e4c6893604fe5c768993f
165 1 731.179 1 731.179 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-cbb322c9551a482d90b33eb9d84e0bbb 165.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 47098.8 0.0 0.0 8.0 0.0 731.179 1.0 temp/specs_ms.mgf165 1.0 Chlorogenic acid 731.1793823119999 1+ O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 0.0 C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cbb322c9551a482d90b33eb9d84e0bbb
166 1 377.084 1 377.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 82 GNPS2-PRIVATE-0d4e880b7b6a4384bb053c40120634ff 166.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 42740.9 0.0 0.0 11.0 0.0 377.084 1.0 temp/specs_ms.mgf166 1.0 Chlorogenic acid 377.0843001559999 1+ O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 0.0 C16H18O9 CWVRJTMFETXNAD-JUHZACGLSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0d4e880b7b6a4384bb053c40120634ff
167 1 372.157 0 372.157 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 41 GNPS2-PRIVATE-0a0b65d457e14b2aabfb28d22c17c3c7 167.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3646600.0 0.0 0.0 18.0 0.0 372.157 0.0 temp/specs_ms.mgf167 1.0 Arctigenin 372.157288488 0+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 0.0 C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0a0b65d457e14b2aabfb28d22c17c3c7
168 1 373.165 1 373.165 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 41 GNPS2-PRIVATE-d2c9e9ec1c6443a3a1239b277af54b55 168.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.999351 2638240.0 0.0 0.0 16.0 0.0 373.165 1.0 temp/specs_ms.mgf168 1.0 Arctigenin 373.164564488 1+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 0.0 C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d2c9e9ec1c6443a3a1239b277af54b55
169 1 355.153 1 355.153 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 41 GNPS2-PRIVATE-1fa102b1ed7e43c2b27d78df8c069053 169.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2998400.0 0.0 0.0 16.0 0.0 355.153 1.0 temp/specs_ms.mgf169 1.0 Arctigenin 355.1534484879999 1+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 0.0 C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1fa102b1ed7e43c2b27d78df8c069053
170 1 767.304 1 767.304 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f6bd7d89472d47c99b885042c272f108 170.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 159275.0 0.0 0.0 20.0 0.0 767.304 1.0 temp/specs_ms.mgf170 1.0 Arctigenin 767.303794976 1+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 0.0 C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f6bd7d89472d47c99b885042c272f108
171 1 395.147 1 395.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f95889c246d84ca28889c7b072d72052 171.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 43558.7 0.0 0.0 17.0 0.0 395.147 1.0 temp/specs_ms.mgf171 1.0 Arctigenin 395.146506488 1+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 0.0 C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f95889c246d84ca28889c7b072d72052
172 1 337.143 0 337.143 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ca618bd331384b7e862af582deebc502 172.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.963368 283525.0 0.0 0.0 15.0 0.0 337.143 0.0 temp/specs_ms.mgf172 1.0 Arctigenin 337.14342448799994 0+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 0.0 C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ca618bd331384b7e862af582deebc502
173 1 411.12 1 411.12 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3d63bd8b41dd4e7c8a0a237445784a8b 173.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 6871.9 0.0 0.0 10.0 0.0 411.12 1.0 temp/specs_ms.mgf173 1.0 Arctigenin 411.120446488 1+ COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1 0.0 C21H24O6 NQWVSMVXKMHKTF-JKSUJKDBSA-N NQWVSMVXKMHKTF Lignans, neolignans and related compounds Furanoid lignans Tetrahydrofuran lignans Lignans Dibenzylbutyrolactone lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3d63bd8b41dd4e7c8a0a237445784a8b
174 1 657.07 1 657.07 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-99f1bea92d6f40d9b4cf3ddb7aeb94b5 174.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 105414.0 0.0 0.0 19.0 0.0 657.07 1.0 temp/specs_ms.mgf174 1.0 Corilagin 657.069831864 1+ O[C@@H]1[C@H]2COC(=O)C3=C(C(O)=C(O)C(O)=C3)C3=C(C=C(O)C(O)=C3O)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(=O)C1=CC(O)=C(O)C(O)=C1)O2 InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1 0.0 C27H22O18 TUSDEZXZIZRFGC-XIGLUPEJSA-N TUSDEZXZIZRFGC Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Gallotannins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-99f1bea92d6f40d9b4cf3ddb7aeb94b5
175 1 147.044 1 147.044 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-0e506802643f431ca57f3aed41c1e4ed 175.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.949665 30235.4 0.0 0.0 8.0 0.0 147.044 1.0 temp/specs_ms.mgf175 1.0 Coumarin 147.044055432 1+ O=C1OC2=CC=CC=C2C=C1 InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H 0.0 C9H6O2 ZYGHJZDHTFUPRJ-UHFFFAOYSA-N ZYGHJZDHTFUPRJ Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0e506802643f431ca57f3aed41c1e4ed
176 1 171.138 1 171.138 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 83 GNPS2-PRIVATE-747de01a79524c0f843ee590c6dea220 176.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 97294.8 0.0 0.0 9.0 0.0 171.138 1.0 temp/specs_ms.mgf176 1.0 delta-Decalactone 171.137955816 1+ CCCCCC1CCCC(=O)O1 InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 0.0 C10H18O2 GHBSPIPJMLAMEP-UHFFFAOYSA-N GHBSPIPJMLAMEP Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-747de01a79524c0f843ee590c6dea220
177 1 153.127 1 153.127 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 112 GNPS2-PRIVATE-2dd1c08faff14fe19556df147291f03a 177.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.960815 41486.9 0.0 0.0 8.0 0.0 153.127 1.0 temp/specs_ms.mgf177 1.0 delta-Decalactone 153.126839816 1+ CCCCCC1CCCC(=O)O1 InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 0.0 C10H18O2 GHBSPIPJMLAMEP-UHFFFAOYSA-N GHBSPIPJMLAMEP Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2dd1c08faff14fe19556df147291f03a
178 1 341.269 1 341.269 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e7998d59d70849fc89e40a4346c08bb0 178.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27357.2 0.0 0.0 12.0 0.0 341.269 1.0 temp/specs_ms.mgf178 1.0 delta-Decalactone 341.268635632 1+ CCCCCC1CCCC(=O)O1 InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3 0.0 C10H18O2 GHBSPIPJMLAMEP-UHFFFAOYSA-N GHBSPIPJMLAMEP Organoheterocyclic compounds Lactones Delta valerolactones Fatty esters Lactones Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e7998d59d70849fc89e40a4346c08bb0
179 1 219.174 1 219.174 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 29 GNPS2-PRIVATE-b7259969b3594a98a9e24a88df34696c 179.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 61222.8 0.0 0.0 10.0 0.0 219.174 1.0 temp/specs_ms.mgf179 1.0 Curcumol 219.173790008 1+ CC(C)C1CC23OC1(O)CC(=C)C2CCC3C InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3 0.0 C15H24O2 QRMPRVXWPCLVNI-UHFFFAOYSA-N QRMPRVXWPCLVNI Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Guaiane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b7259969b3594a98a9e24a88df34696c
180 1 254.058 0 254.058 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-f416d799a01e483c95b1b009d088e188 180.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.993134 660335.0 0.0 0.0 13.0 0.0 254.058 0.0 temp/specs_ms.mgf180 1.0 Daidzein 254.0579088 0+ OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H 0.0 C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N ZQSIJRDFPHDXIC Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f416d799a01e483c95b1b009d088e188
181 1 255.065 1 255.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-39aa70d769f540ba8f123e9b47bc962a 181.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992267 376200.0 0.0 0.0 13.0 0.0 255.065 1.0 temp/specs_ms.mgf181 1.0 Daidzein 255.0651848 1+ OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H 0.0 C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N ZQSIJRDFPHDXIC Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-39aa70d769f540ba8f123e9b47bc962a
182 1 531.105 1 531.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-459f22d29820486d8fb838f67ae501bd 182.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 199482.0 0.0 0.0 13.0 0.0 531.105 1.0 temp/specs_ms.mgf182 1.0 Daidzein 531.1050356000001 1+ OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H 0.0 C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N ZQSIJRDFPHDXIC Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-459f22d29820486d8fb838f67ae501bd
183 1 277.047 0 277.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3467de561f6b4e6587960bb355963fa3 183.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36378.6 0.0 0.0 13.0 0.0 277.047 0.0 temp/specs_ms.mgf183 1.0 Daidzein 277.0471268 0+ OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H 0.0 C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N ZQSIJRDFPHDXIC Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3467de561f6b4e6587960bb355963fa3
184 1 293.021 1 293.021 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-bffc60e667bf4842ad2a128f0e619b7e 184.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17743.8 0.0 0.0 11.0 0.0 293.021 1.0 temp/specs_ms.mgf184 1.0 Daidzein 293.0210668 1+ OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H 0.0 C15H10O4 ZQSIJRDFPHDXIC-UHFFFAOYSA-N ZQSIJRDFPHDXIC Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bffc60e667bf4842ad2a128f0e619b7e
185 1 308.222 1 308.222 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 23 GNPS2-PRIVATE-4d13a5b1650b4513b6d7a9953aedc1e4 185.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 12167100.0 0.0 0.0 11.0 0.0 308.222 1.0 temp/specs_ms.mgf185 1.0 Dihydrocapsaicin 308.222019788 1+ COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) 0.0 C18H29NO3 XJQPQKLURWNAAH-UHFFFAOYSA-N XJQPQKLURWNAAH Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4d13a5b1650b4513b6d7a9953aedc1e4
186 1 637.419 1 637.419 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 23 GNPS2-PRIVATE-7bbbec1cc17242f6a1866392b4a8a942 186.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 122078.0 0.0 0.0 18.0 0.0 637.419 1.0 temp/specs_ms.mgf186 1.0 Dihydrocapsaicin 637.4187055760001 1+ COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) 0.0 C18H29NO3 XJQPQKLURWNAAH-UHFFFAOYSA-N XJQPQKLURWNAAH Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7bbbec1cc17242f6a1866392b4a8a942
187 1 330.204 1 330.204 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ae97d51c9a094a7dafb148b0e0afc5dc 187.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18275.5 0.0 0.0 10.0 0.0 330.204 1.0 temp/specs_ms.mgf187 1.0 Dihydrocapsaicin 330.203961788 1+ COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) 0.0 C18H29NO3 XJQPQKLURWNAAH-UHFFFAOYSA-N XJQPQKLURWNAAH Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ae97d51c9a094a7dafb148b0e0afc5dc
188 1 615.437 1 615.437 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 23 GNPS2-PRIVATE-d67a34aecea8448d8232509aa912bae9 188.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8433750.0 0.0 0.0 13.0 0.0 615.437 1.0 temp/specs_ms.mgf188 1.0 Dihydrocapsaicin 615.4367635760001 1+ COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1 InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21) 0.0 C18H29NO3 XJQPQKLURWNAAH-UHFFFAOYSA-N XJQPQKLURWNAAH Benzenoids Phenols Methoxyphenols Pseudoalkaloids Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d67a34aecea8448d8232509aa912bae9
189 1 354.095 0 354.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 2 GNPS2-PRIVATE-31df540290f845e1815559d305e70183 189.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 80576.1 0.0 0.0 12.0 0.0 354.095 0.0 temp/specs_ms.mgf189 1.0 Cryptochlorogenic acid 354.09508215599993 0+ O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 0.0 C16H18O9 GYFFKZTYYAFCTR-JUHZACGLSA-N GYFFKZTYYAFCTR Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-31df540290f845e1815559d305e70183
190 1 355.102 1 355.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 49 GNPS2-PRIVATE-fe311167887f49509dfa5bb1db04246f 190.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 101659.0 0.0 0.0 14.0 0.0 355.102 1.0 temp/specs_ms.mgf190 1.0 Cryptochlorogenic acid 355.1023581559999 1+ O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 0.0 C16H18O9 GYFFKZTYYAFCTR-JUHZACGLSA-N GYFFKZTYYAFCTR Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fe311167887f49509dfa5bb1db04246f
191 1 377.084 1 377.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b77589e071394a1c8516c80344e6405d 191.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 25245.8 0.0 0.0 13.0 0.0 377.084 1.0 temp/specs_ms.mgf191 1.0 Cryptochlorogenic acid 377.0843001559999 1+ O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\C1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1 0.0 C16H18O9 GYFFKZTYYAFCTR-JUHZACGLSA-N GYFFKZTYYAFCTR Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b77589e071394a1c8516c80344e6405d
192 1 368.126 0 368.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-7a1725f8d940447697a2beb26631533d 192.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99649 261561.0 0.0 0.0 20.0 0.0 368.126 0.0 temp/specs_ms.mgf192 1.0 Curcumin 368.12598836 0+ COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 0.0 C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7a1725f8d940447697a2beb26631533d
193 1 369.133 1 369.133 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-babe834d488444cdb0b974ce40d9cf7b 193.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4265800.0 0.0 0.0 19.0 0.0 369.133 1.0 temp/specs_ms.mgf193 1.0 Curcumin 369.13326436 1+ COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 0.0 C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-babe834d488444cdb0b974ce40d9cf7b
194 1 759.241 1 759.241 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-67af94580b8f47dd8362a7340aa56c8b 194.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 193924.0 0.0 0.0 11.0 0.0 759.241 1.0 temp/specs_ms.mgf194 1.0 Curcumin 759.24119472 1+ COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 0.0 C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-67af94580b8f47dd8362a7340aa56c8b
195 1 391.115 1 391.115 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-5e67be9f0ce34a6096519466e9f19035 195.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4534.3 0.0 0.0 8.0 0.0 391.115 1.0 temp/specs_ms.mgf195 1.0 Curcumin 391.11520636 1+ COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 0.0 C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5e67be9f0ce34a6096519466e9f19035
196 1 407.089 1 407.089 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ffa72d44372943b9bfbefe19b0ff481c 196.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21256.2 0.0 0.0 12.0 0.0 407.089 1.0 temp/specs_ms.mgf196 1.0 Curcumin 407.08914636 1+ COC1=CC(\C=C\C(=O)CC(=O)\C=C\C2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+ 0.0 C21H20O6 VFLDPWHFBUODDF-FCXRPNKRSA-N VFLDPWHFBUODDF Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ffa72d44372943b9bfbefe19b0ff481c
197 1 417.118 1 417.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 53 GNPS2-PRIVATE-5b32380160ee4ad9a3df59d0c6e0aa52 197.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 7167810.0 0.0 0.0 15.0 0.0 417.118 1.0 temp/specs_ms.mgf197 1.0 Daidzin 417.1180082199999 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5b32380160ee4ad9a3df59d0c6e0aa52
198 1 855.211 1 855.211 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-10fc976c7ba649c39a427c07ba96e19c 198.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 302477.0 0.0 0.0 9.0 0.0 855.211 1.0 temp/specs_ms.mgf198 1.0 Daidzin 855.2106824399999 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-10fc976c7ba649c39a427c07ba96e19c
199 1 439.1 1 439.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b269c29f59234b68a6a41e4a15fa438c 199.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 141695.0 0.0 0.0 10.0 0.0 439.1 1.0 temp/specs_ms.mgf199 1.0 Daidzin 439.0999502199999 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b269c29f59234b68a6a41e4a15fa438c
200 1 381.097 0 381.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-baec9f8ef929411e82b8599366d6013f 200.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 23048.7 0.0 0.0 11.0 0.0 381.097 0.0 temp/specs_ms.mgf200 1.0 Daidzin 381.0968682199999 0+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-baec9f8ef929411e82b8599366d6013f
201 1 833.229 1 833.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-d9a1915827a14ee892eaf79760a30f1f 201.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15323.3 0.0 0.0 11.0 0.0 833.229 1.0 temp/specs_ms.mgf201 1.0 Daidzin 833.2287404399999 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d9a1915827a14ee892eaf79760a30f1f
202 1 455.074 1 455.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-43c3273bdf6f45ad8433ecda6b6583ca 202.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21612.7 0.0 0.0 12.0 0.0 455.074 1.0 temp/specs_ms.mgf202 1.0 Daidzin 455.07389022 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O9 KYQZWONCHDNPDP-QNDFHXLGSA-N KYQZWONCHDNPDP Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-43c3273bdf6f45ad8433ecda6b6583ca
203 1 187.993 0 187.993 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 25 GNPS2-PRIVATE-d4e99fdbe3da4694939185d95c764f76 203.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38036.4 0.0 0.0 11.0 0.0 187.993 0.0 temp/specs_ms.mgf203 1.0 Benzyl isothiocyanate 187.993078224 0+ S=C=NCC1=CC=CC=C1 InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 0.0 C8H7NS MDKCFLQDBWCQCV-UHFFFAOYSA-N MDKCFLQDBWCQCV Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d4e99fdbe3da4694939185d95c764f76
204 1 222.068 0 222.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 106 GNPS2-PRIVATE-9c5d34c36de5437b80d3902abaf10ac9 204.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.9766 655187.0 0.0 0.0 9.0 0.0 222.068 0.0 temp/specs_ms.mgf204 1.0 Flavone 222.06807956 0+ O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H 0.0 C15H10O2 VHBFFQKBGNRLFZ-UHFFFAOYSA-N VHBFFQKBGNRLFZ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9c5d34c36de5437b80d3902abaf10ac9
205 1 223.075 1 223.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 106 GNPS2-PRIVATE-f86be237a39b4c3bbd52c9da0e0ec375 205.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.89857 529200.0 0.0 0.0 7.0 0.0 223.075 1.0 temp/specs_ms.mgf205 1.0 Flavone 223.07535556 1+ O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H 0.0 C15H10O2 VHBFFQKBGNRLFZ-UHFFFAOYSA-N VHBFFQKBGNRLFZ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f86be237a39b4c3bbd52c9da0e0ec375
206 1 245.057 0 245.057 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6b3f77f80bb947f99935277aa371044b 206.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13429.7 0.0 0.0 8.0 0.0 245.057 0.0 temp/specs_ms.mgf206 1.0 Flavone 245.05729756 0+ O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H 0.0 C15H10O2 VHBFFQKBGNRLFZ-UHFFFAOYSA-N VHBFFQKBGNRLFZ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b3f77f80bb947f99935277aa371044b
207 1 445.143 1 445.143 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-92b215018bfc407aaf56e8e6f2967e6c 207.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27418.8 0.0 0.0 10.0 0.0 445.143 1.0 temp/specs_ms.mgf207 1.0 Flavone 445.14343512 1+ O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1 InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H 0.0 C15H10O2 VHBFFQKBGNRLFZ-UHFFFAOYSA-N VHBFFQKBGNRLFZ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-92b215018bfc407aaf56e8e6f2967e6c
208 1 233.154 1 233.154 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 29 GNPS2-PRIVATE-16da4e0a62c94134acf336ef6980f44d 208.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.982247 511274.0 0.0 0.0 10.0 0.0 233.154 1.0 temp/specs_ms.mgf208 1.0 Costunolide 233.15360588 1+ C\C1=C\CC\C(C)=C/C2OC(=O)C(=C)C2CC1 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9- 0.0 C15H20O2 HRYLQFBHBWLLLL-GYIATTAWSA-N HRYLQFBHBWLLLL Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Germacrane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-16da4e0a62c94134acf336ef6980f44d
209 1 215.142 1 215.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 29 GNPS2-PRIVATE-c7172cf0dcf3458ba00a7abac2a1e409 209.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.982625 124436.0 0.0 0.0 9.0 0.0 215.142 1.0 temp/specs_ms.mgf209 1.0 Costunolide 215.14248988 1+ C\C1=C\CC\C(C)=C/C2OC(=O)C(=C)C2CC1 InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9- 0.0 C15H20O2 HRYLQFBHBWLLLL-GYIATTAWSA-N HRYLQFBHBWLLLL Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Germacrane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c7172cf0dcf3458ba00a7abac2a1e409
210 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f699b04b65b544d4aacf24cddf2aaa7e 210.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.964119 63722.0 0.0 0.0 13.0 0.0 271.06 1.0 temp/specs_ms.mgf210 1.0 Emodin 271.06009942 1+ CC1=CC2=C(C(O)=C1)C(=O)C1=C(C=C(O)C=C1O)C2=O InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 0.0 C15H10O5 RHMXXJGYXNZAPX-UHFFFAOYSA-N RHMXXJGYXNZAPX Benzenoids Anthracenes Anthraquinones Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f699b04b65b544d4aacf24cddf2aaa7e
211 1 295.129 1 295.129 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 102 GNPS2-PRIVATE-4454cc5f17244ffa9e202fe8a19d7006 211.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4670680.0 0.0 0.0 13.0 0.0 295.129 1.0 temp/specs_ms.mgf211 1.0 gamma-Glutamylphenylalanine 295.128847676 1+ N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 0.0 C14H18N2O5 XHHOHZPNYFQJKL-QWRGUYRKSA-N XHHOHZPNYFQJKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4454cc5f17244ffa9e202fe8a19d7006
212 1 317.111 0 317.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-024dcc292cdf49b59d9bcdaf8f9b3635 212.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 35655.3 0.0 0.0 12.0 0.0 317.111 0.0 temp/specs_ms.mgf212 1.0 gamma-Glutamylphenylalanine 317.110789676 0+ N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 0.0 C14H18N2O5 XHHOHZPNYFQJKL-QWRGUYRKSA-N XHHOHZPNYFQJKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-024dcc292cdf49b59d9bcdaf8f9b3635
213 1 589.25 1 589.25 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-872b44518b894f909f4f9c17d56a10ae 213.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 44704.6 0.0 0.0 21.0 0.0 589.25 1.0 temp/specs_ms.mgf213 1.0 gamma-Glutamylphenylalanine 589.250419352 1+ N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 0.0 C14H18N2O5 XHHOHZPNYFQJKL-QWRGUYRKSA-N XHHOHZPNYFQJKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-872b44518b894f909f4f9c17d56a10ae
214 1 333.085 0 333.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a0439897f3ab4207870dbd616c87c3cc 214.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 35310.7 0.0 0.0 15.0 0.0 333.085 0.0 temp/specs_ms.mgf214 1.0 gamma-Glutamylphenylalanine 333.084729676 0+ N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1 0.0 C14H18N2O5 XHHOHZPNYFQJKL-QWRGUYRKSA-N XHHOHZPNYFQJKL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a0439897f3ab4207870dbd616c87c3cc
215 1 300.063 0 300.063 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-3c2714bc1612488eba5b8eb2de701763 215.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.968919 240120.0 0.0 0.0 12.0 0.0 300.063 0.0 temp/specs_ms.mgf215 1.0 Diosmetin 300.063388104 0+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 0.0 C16H12O6 MBNGWHIJMBWFHU-UHFFFAOYSA-N MBNGWHIJMBWFHU Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3c2714bc1612488eba5b8eb2de701763
216 1 301.071 1 301.071 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b65021c42ff44646aa9100987fbde5e9 216.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 165598.0 0.0 0.0 7.0 0.0 301.071 1.0 temp/specs_ms.mgf216 1.0 Diosmetin 301.070664104 1+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 0.0 C16H12O6 MBNGWHIJMBWFHU-UHFFFAOYSA-N MBNGWHIJMBWFHU Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b65021c42ff44646aa9100987fbde5e9
217 1 623.116 1 623.116 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-389febd71bda4047baf0b1f9179d30dc 217.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.966476 13578.5 0.0 0.0 21.0 0.0 623.116 1.0 temp/specs_ms.mgf217 1.0 Diosmetin 623.1159942080001 1+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 0.0 C16H12O6 MBNGWHIJMBWFHU-UHFFFAOYSA-N MBNGWHIJMBWFHU Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-389febd71bda4047baf0b1f9179d30dc
218 1 323.053 0 323.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-d6a9bb66a4324a6987c0e87a307b73e7 218.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15013.1 0.0 0.0 9.0 0.0 323.053 0.0 temp/specs_ms.mgf218 1.0 Diosmetin 323.052606104 0+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3 0.0 C16H12O6 MBNGWHIJMBWFHU-UHFFFAOYSA-N MBNGWHIJMBWFHU Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d6a9bb66a4324a6987c0e87a307b73e7
219 1 415.321 1 415.321 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 17 GNPS2-PRIVATE-5de94f6eeced48608ae58ce92421546f 219.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1934180.0 0.0 0.0 19.0 0.0 415.321 1.0 temp/specs_ms.mgf219 1.0 Diosgenin 415.320671204 1+ CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3 0.0 C27H42O3 WQLVFSAGQJTQCK-UHFFFAOYSA-N WQLVFSAGQJTQCK Lipids and lipid-like molecules Prenol lipids Triterpenoids Steroids Spirostane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5de94f6eeced48608ae58ce92421546f
220 1 397.31 1 397.31 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 17 GNPS2-PRIVATE-490eb24cde55434b9fed8d62d1576a9e 220.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1435110.0 0.0 0.0 21.0 0.0 397.31 1.0 temp/specs_ms.mgf220 1.0 Diosgenin 397.30955520399993 1+ CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3 0.0 C27H42O3 WQLVFSAGQJTQCK-UHFFFAOYSA-N WQLVFSAGQJTQCK Lipids and lipid-like molecules Prenol lipids Triterpenoids Steroids Spirostane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-490eb24cde55434b9fed8d62d1576a9e
221 1 379.3 1 379.3 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a4646909104f4fb984221d7be10f177d 221.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 90418.0 0.0 0.0 18.0 0.0 379.3 1.0 temp/specs_ms.mgf221 1.0 Diosgenin 379.299531204 1+ CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1 InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3 0.0 C27H42O3 WQLVFSAGQJTQCK-UHFFFAOYSA-N WQLVFSAGQJTQCK Lipids and lipid-like molecules Prenol lipids Triterpenoids Steroids Spirostane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a4646909104f4fb984221d7be10f177d
222 1 517.316 1 517.316 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 37 GNPS2-PRIVATE-0aa1d2e974ab4d539fe9748ca0dc2b84 222.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 91332.0 0.0 0.0 31.0 0.0 517.316 1.0 temp/specs_ms.mgf222 1.0 Ganoderic acid A 517.315979748 1+ CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) 0.0 C30H44O7 DYOKDAQBNHPJFD-UHFFFAOYSA-N DYOKDAQBNHPJFD Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0aa1d2e974ab4d539fe9748ca0dc2b84
223 1 499.305 1 499.305 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 37 GNPS2-PRIVATE-09435cf4ecc847caa71cae7f9de2506f 223.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 697754.0 0.0 0.0 27.0 0.0 499.305 1.0 temp/specs_ms.mgf223 1.0 Ganoderic acid A 499.304863748 1+ CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) 0.0 C30H44O7 DYOKDAQBNHPJFD-UHFFFAOYSA-N DYOKDAQBNHPJFD Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-09435cf4ecc847caa71cae7f9de2506f
224 1 539.298 0 539.298 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-14861989cee44644a7059606036ec0e9 224.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 41234.9 0.0 0.0 12.0 0.0 539.298 0.0 temp/specs_ms.mgf224 1.0 Ganoderic acid A 539.297921748 0+ CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) 0.0 C30H44O7 DYOKDAQBNHPJFD-UHFFFAOYSA-N DYOKDAQBNHPJFD Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-14861989cee44644a7059606036ec0e9
225 1 481.295 1 481.295 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 37 GNPS2-PRIVATE-2f4c96e689cd4c1d85b245d57e0d044f 225.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99376 410375.0 0.0 0.0 27.0 0.0 481.295 1.0 temp/specs_ms.mgf225 1.0 Ganoderic acid A 481.294839748 1+ CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) 0.0 C30H44O7 DYOKDAQBNHPJFD-UHFFFAOYSA-N DYOKDAQBNHPJFD Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2f4c96e689cd4c1d85b245d57e0d044f
226 1 555.272 1 555.272 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-49b533aff68f418492102895df6800e5 226.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 25450.7 0.0 0.0 12.0 0.0 555.272 1.0 temp/specs_ms.mgf226 1.0 Ganoderic acid A 555.271861748 1+ CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37) 0.0 C30H44O7 DYOKDAQBNHPJFD-UHFFFAOYSA-N DYOKDAQBNHPJFD Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-49b533aff68f418492102895df6800e5
227 1 147.068 1 147.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 77 GNPS2-PRIVATE-ac500022bd14420f86cb5175a2ad2b15 227.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.96323 56599.0 0.0 0.0 9.0 0.0 147.068 1.0 temp/specs_ms.mgf227 1.0 Indole-3-carbinol 147.068413908 1+ OCC1=CNC2=CC=CC=C12 InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 0.0 C9H9NO IVYPNXXAYMYVSP-UHFFFAOYSA-N IVYPNXXAYMYVSP Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac500022bd14420f86cb5175a2ad2b15
228 1 130.065 0 130.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2160e403aa7f4d7aa53663bd9023b8ad 228.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.948072 32602.3 0.0 0.0 6.0 0.0 130.065 0.0 temp/specs_ms.mgf228 1.0 Indole-3-carbinol 130.064573908 0+ OCC1=CNC2=CC=CC=C12 InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2 0.0 C9H9NO IVYPNXXAYMYVSP-UHFFFAOYSA-N IVYPNXXAYMYVSP Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2160e403aa7f4d7aa53663bd9023b8ad
229 1 137.059 1 137.059 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-5d917ffb5017458982c31944776f2ffc 229.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.835177 43998.2 0.0 0.0 4.0 0.0 137.059 1.0 temp/specs_ms.mgf229 1.0 Hydroxytyrosol 137.05915418 1+ OCCC1=CC=C(O)C(O)=C1 InChI=1S/C8H10O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,9-11H,3-4H2 0.0 C8H10O3 JUUBCHWRXWPFFH-UHFFFAOYSA-N JUUBCHWRXWPFFH Benzenoids Phenols Tyrosols and derivatives Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5d917ffb5017458982c31944776f2ffc
230 1 165.055 0 165.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-f993797d270649bfb41ddee82c72f2a0 230.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990457 90291.0 0.0 0.0 7.0 0.0 165.055 0.0 temp/specs_ms.mgf230 1.0 m-Coumaric acid 165.054620116 0+ OC(=O)\C=C\C1=CC(O)=CC=C1 InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ 0.0 C9H8O3 KKSDGJDHHZEWEP-SNAWJCMRSA-N KKSDGJDHHZEWEP Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f993797d270649bfb41ddee82c72f2a0
231 1 147.044 1 147.044 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6e9438664ab943dc863f3cd581b8bc45 231.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.971976 103140.0 0.0 0.0 5.0 0.0 147.044 1.0 temp/specs_ms.mgf231 1.0 m-Coumaric acid 147.043504116 1+ OC(=O)\C=C\C1=CC(O)=CC=C1 InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+ 0.0 C9H8O3 KKSDGJDHHZEWEP-SNAWJCMRSA-N KKSDGJDHHZEWEP Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6e9438664ab943dc863f3cd581b8bc45
232 1 214.111 0 214.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-02872b5561b84123b894891a074c5142 232.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18372.0 0.0 0.0 10.0 0.0 214.111 0.0 temp/specs_ms.mgf232 1.0 Harmaline 214.110613068 0+ COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 0.0 C13H14N2O RERZNCLIYCABFS-UHFFFAOYSA-N RERZNCLIYCABFS Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-02872b5561b84123b894891a074c5142
233 1 215.118 1 215.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 4 GNPS2-PRIVATE-67e56220f356474296e6004a2c82ebd3 233.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.968926 15003900.0 0.0 0.0 10.0 0.0 215.118 1.0 temp/specs_ms.mgf233 1.0 Harmaline 215.117889068 1+ COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1 InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3 0.0 C13H14N2O RERZNCLIYCABFS-UHFFFAOYSA-N RERZNCLIYCABFS Tryptophan alkaloids Carboline alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-67e56220f356474296e6004a2c82ebd3
234 1 271.096 1 271.096 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1e4c58572ced46089449cb0090215550 234.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99773 9125910.0 0.0 0.0 13.0 0.0 271.096 1.0 temp/specs_ms.mgf234 1.0 Imperatorin 271.096484928 1+ CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 0.0 C16H14O4 OLOOJGVNMBJLLR-UHFFFAOYSA-N OLOOJGVNMBJLLR Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1e4c58572ced46089449cb0090215550
235 1 563.168 1 563.168 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-061c042ef84a40cc8f2a3be601d9d0d2 235.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 97314.0 0.0 0.0 12.0 0.0 563.168 1.0 temp/specs_ms.mgf235 1.0 Imperatorin 563.1676358560001 1+ CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 0.0 C16H14O4 OLOOJGVNMBJLLR-UHFFFAOYSA-N OLOOJGVNMBJLLR Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-061c042ef84a40cc8f2a3be601d9d0d2
236 1 293.078 1 293.078 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-8f144c5eb9554d78ae43823ea3c7b9c3 236.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 447195.0 0.0 0.0 13.0 0.0 293.078 1.0 temp/specs_ms.mgf236 1.0 Imperatorin 293.078426928 1+ CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 0.0 C16H14O4 OLOOJGVNMBJLLR-UHFFFAOYSA-N OLOOJGVNMBJLLR Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8f144c5eb9554d78ae43823ea3c7b9c3
237 1 309.052 1 309.052 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-d4a3a46296f04234aeb124d8f2ae58a7 237.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22709.2 0.0 0.0 13.0 0.0 309.052 1.0 temp/specs_ms.mgf237 1.0 Imperatorin 309.052366928 1+ CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 0.0 C16H14O4 OLOOJGVNMBJLLR-UHFFFAOYSA-N OLOOJGVNMBJLLR Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d4a3a46296f04234aeb124d8f2ae58a7
238 1 579.142 1 579.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-adbf84d845354fbb9d289cfdb6a2f5c7 238.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14944.9 0.0 0.0 8.0 0.0 579.142 1.0 temp/specs_ms.mgf238 1.0 Imperatorin 579.141575856 1+ CC(C)=CCOC1=C2OC(=O)C=CC2=CC2=C1OC=C2 InChI=1S/C16H14O4/c1-10(2)5-7-19-16-14-12(6-8-18-14)9-11-3-4-13(17)20-15(11)16/h3-6,8-9H,7H2,1-2H3 0.0 C16H14O4 OLOOJGVNMBJLLR-UHFFFAOYSA-N OLOOJGVNMBJLLR Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins|Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-adbf84d845354fbb9d289cfdb6a2f5c7
239 1 294.183 0 294.183 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-4725a1c1c6c447dab3003dd9e2c1220d 239.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99656 388935.0 0.0 0.0 15.0 0.0 294.183 0.0 temp/specs_ms.mgf239 1.0 Gingerol 294.183109312 0+ CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 0.0 C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N NLDDIKRKFXEWBK Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4725a1c1c6c447dab3003dd9e2c1220d
240 1 277.179 1 277.179 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 95 GNPS2-PRIVATE-1523f53bb0314c15b7fda61581ee9545 240.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997598 338672.0 0.0 0.0 14.0 0.0 277.179 1.0 temp/specs_ms.mgf240 1.0 Gingerol 277.179269312 1+ CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 0.0 C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N NLDDIKRKFXEWBK Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1523f53bb0314c15b7fda61581ee9545
241 1 317.172 1 317.172 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-82cf918542154ce29e8664cc8dd7b4c0 241.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4368.77 0.0 0.0 8.0 0.0 317.172 1.0 temp/specs_ms.mgf241 1.0 Gingerol 317.172327312 1+ CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 0.0 C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N NLDDIKRKFXEWBK Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-82cf918542154ce29e8664cc8dd7b4c0
242 1 259.169 1 259.169 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 70 GNPS2-PRIVATE-54345af98dbb4aecbc754669e36a3c3a 242.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994497 183608.0 0.0 0.0 13.0 0.0 259.169 1.0 temp/specs_ms.mgf242 1.0 Gingerol 259.169245312 1+ CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 0.0 C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N NLDDIKRKFXEWBK Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-54345af98dbb4aecbc754669e36a3c3a
243 1 333.146 1 333.146 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-633fdf3add4b4562bb266f648a69584a 243.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15711.4 0.0 0.0 9.0 0.0 333.146 1.0 temp/specs_ms.mgf243 1.0 Gingerol 333.146267312 1+ CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1 InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3 0.0 C17H26O4 NLDDIKRKFXEWBK-UHFFFAOYSA-N NLDDIKRKFXEWBK Benzenoids Phenols Methoxyphenols mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-633fdf3add4b4562bb266f648a69584a
244 1 471.347 1 471.347 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-c5efed3e8d974c9cbec91f42e025cf08 244.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99438 1082800.0 0.0 0.0 21.0 0.0 471.347 1.0 temp/specs_ms.mgf244 1.0 Glycyrrhetinic acid 471.3468859519999 1+ CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 0.0 C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N MPDGHEJMBKOTSU Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c5efed3e8d974c9cbec91f42e025cf08
245 1 453.336 1 453.336 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-99e22e088be04ead9d997c6632a78b96 245.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 241683.0 0.0 0.0 26.0 0.0 453.336 1.0 temp/specs_ms.mgf245 1.0 Glycyrrhetinic acid 453.3357699519999 1+ CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 0.0 C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N MPDGHEJMBKOTSU Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-99e22e088be04ead9d997c6632a78b96
246 1 963.668 1 963.668 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ab6fdd86559446668281bd17054ee4de 246.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 876933.0 0.0 0.0 16.0 0.0 963.668 1.0 temp/specs_ms.mgf246 1.0 Glycyrrhetinic acid 963.668437904 1+ CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 0.0 C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N MPDGHEJMBKOTSU Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ab6fdd86559446668281bd17054ee4de
247 1 493.329 0 493.329 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b18755507f60417ab7a7345c40df1e52 247.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 28391.1 0.0 0.0 15.0 0.0 493.329 0.0 temp/specs_ms.mgf247 1.0 Glycyrrhetinic acid 493.3288279519999 0+ CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 0.0 C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N MPDGHEJMBKOTSU Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b18755507f60417ab7a7345c40df1e52
248 1 941.687 1 941.687 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-4fb7508737b046209c8db8f33c9498b9 248.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5959970.0 0.0 0.0 27.0 0.0 941.687 1.0 temp/specs_ms.mgf248 1.0 Glycyrrhetinic acid 941.686495904 1+ CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1 0.0 C30H46O4 MPDGHEJMBKOTSU-WFJWTYAKSA-N MPDGHEJMBKOTSU Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4fb7508737b046209c8db8f33c9498b9
249 1 610.19 1 610.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 66 GNPS2-PRIVATE-4584c156cfd34764bc05906e2ad61868 249.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 274296.0 0.0 0.0 26.0 0.0 610.19 1.0 temp/specs_ms.mgf249 1.0 Hesperetin 7-neohesperidoside 610.1897703879999 1+ COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 0.0 C28H34O15 ARGKVCXINMKCAZ-UHFFFAOYSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4584c156cfd34764bc05906e2ad61868
250 1 611.197 1 611.197 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 66 GNPS2-PRIVATE-96308277eebc4d1faba242ebc59675a9 250.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 64365.2 0.0 0.0 27.0 0.0 611.197 1.0 temp/specs_ms.mgf250 1.0 Hesperetin 7-neohesperidoside 611.197046388 1+ COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 0.0 C28H34O15 ARGKVCXINMKCAZ-UHFFFAOYSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-96308277eebc4d1faba242ebc59675a9
251 1 593.186 1 593.186 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-592b3eacef01472da6d12956c806c068 251.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 93900.4 0.0 0.0 29.0 0.0 593.186 1.0 temp/specs_ms.mgf251 1.0 Hesperetin 7-neohesperidoside 593.185930388 1+ COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 0.0 C28H34O15 ARGKVCXINMKCAZ-UHFFFAOYSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-592b3eacef01472da6d12956c806c068
252 1 633.179 1 633.179 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 58 GNPS2-PRIVATE-e08d991cba364354bb700d084764c44c 252.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 64316.8 0.0 0.0 23.0 0.0 633.179 1.0 temp/specs_ms.mgf252 1.0 Hesperetin 7-neohesperidoside 633.178988388 1+ COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 0.0 C28H34O15 ARGKVCXINMKCAZ-UHFFFAOYSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e08d991cba364354bb700d084764c44c
253 1 649.153 1 649.153 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-03a7768448db4674ac0aa9a3bc1084d7 253.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 28518.5 0.0 0.0 13.0 0.0 649.153 1.0 temp/specs_ms.mgf253 1.0 Hesperetin 7-neohesperidoside 649.152928388 1+ COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1 InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3 0.0 C28H34O15 ARGKVCXINMKCAZ-UHFFFAOYSA-N ARGKVCXINMKCAZ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-03a7768448db4674ac0aa9a3bc1084d7
254 1 163.075 0 163.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6dd479ab19194eddb1b6c97a20dee02a 254.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.9806 40548.4 0.0 0.0 10.0 0.0 163.075 0.0 temp/specs_ms.mgf254 1.0 Methyl cinnamate 163.07535556 0+ COC(=O)\C=C/C1=CC=CC=C1 InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3/b8-7- 0.0 C10H10O2 CCRCUPLGCSFEDV-FPLPWBNLSA-N CCRCUPLGCSFEDV Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6dd479ab19194eddb1b6c97a20dee02a
255 1 367.094 1 367.094 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-812f9f9e99344bb8a7e482f7e7beaabe 255.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17134.6 0.0 0.0 10.0 0.0 367.094 1.0 temp/specs_ms.mgf255 1.0 Menadione 367.094076992 1+ CC1=CC(=O)C2=CC=CC=C2C1=O InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 0.0 C11H8O2 MJVAVZPDRWSRRC-UHFFFAOYSA-N MJVAVZPDRWSRRC Benzenoids Naphthalenes Naphthoquinones Naphthalenes Naphthoquinones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-812f9f9e99344bb8a7e482f7e7beaabe
256 1 345.112 1 345.112 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2089b1c80ebe4e6ab2bdf2c268947903 256.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.980951 106219.0 0.0 0.0 17.0 0.0 345.112 1.0 temp/specs_ms.mgf256 1.0 Menadione 345.112134992 1+ CC1=CC(=O)C2=CC=CC=C2C1=O InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 0.0 C11H8O2 MJVAVZPDRWSRRC-UHFFFAOYSA-N MJVAVZPDRWSRRC Benzenoids Naphthalenes Naphthoquinones Naphthalenes Naphthoquinones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2089b1c80ebe4e6ab2bdf2c268947903
257 1 383.068 1 383.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-30d6eb1996e6486987b9320988cf5002 257.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18063.3 0.0 0.0 10.0 0.0 383.068 1.0 temp/specs_ms.mgf257 1.0 Menadione 383.068016992 1+ CC1=CC(=O)C2=CC=CC=C2C1=O InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3 0.0 C11H8O2 MJVAVZPDRWSRRC-UHFFFAOYSA-N MJVAVZPDRWSRRC Benzenoids Naphthalenes Naphthoquinones Naphthalenes Naphthoquinones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-30d6eb1996e6486987b9320988cf5002
258 1 257.081 1 257.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-143ba05c5d9d4903a641944cd37a01bc 258.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997185 889455.0 0.0 0.0 9.0 0.0 257.081 1.0 temp/specs_ms.mgf258 1.0 Isoliquiritigenin 257.080834864 1+ OC1=CC=C(\C=C\C(=O)C2=C(O)C=C(O)C=C2)C=C1 InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+ 0.0 C15H12O4 DXDRHHKMWQZJHT-FPYGCLRLSA-N DXDRHHKMWQZJHT Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-143ba05c5d9d4903a641944cd37a01bc
259 1 290.09 0 290.09 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 54 GNPS2-PRIVATE-5290e5bd76e34529be77db720ce080fb 259.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 643346.0 0.0 0.0 15.0 0.0 290.09 0.0 temp/specs_ms.mgf259 1.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid 290.090271548 0+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) 0.0 C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5290e5bd76e34529be77db720ce080fb
260 1 291.098 1 291.098 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 54 GNPS2-PRIVATE-2d0f4e93b33840f7a653f5b4268a1129 260.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 443977.0 0.0 0.0 11.0 0.0 291.098 1.0 temp/specs_ms.mgf260 1.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid 291.097547548 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) 0.0 C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2d0f4e93b33840f7a653f5b4268a1129
261 1 273.086 1 273.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 54 GNPS2-PRIVATE-0fd8a5cfd33746d7b8b9a080c0e86a46 261.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.993408 355511.0 0.0 0.0 12.0 0.0 273.086 1.0 temp/specs_ms.mgf261 1.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid 273.08643154799995 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) 0.0 C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0fd8a5cfd33746d7b8b9a080c0e86a46
262 1 603.17 1 603.17 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-191310e85725409095ee285789c0535d 262.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 306573.0 0.0 0.0 14.0 0.0 603.17 1.0 temp/specs_ms.mgf262 1.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid 603.169761096 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) 0.0 C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-191310e85725409095ee285789c0535d
263 1 313.079 1 313.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-eb0467277b4449b48effe27d4b68949d 263.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36683.0 0.0 0.0 12.0 0.0 313.079 1.0 temp/specs_ms.mgf263 1.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid 313.079489548 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) 0.0 C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eb0467277b4449b48effe27d4b68949d
264 1 581.188 1 581.188 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 54 GNPS2-PRIVATE-c4ae0e1bd8534e71bd0f04dd722927d8 264.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 42063.3 0.0 0.0 12.0 0.0 581.188 1.0 temp/specs_ms.mgf264 1.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid 581.187819096 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) 0.0 C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c4ae0e1bd8534e71bd0f04dd722927d8
265 1 329.053 1 329.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ae625be3614f4f619d2afaf44bb197df 265.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 51197.3 0.0 0.0 17.0 0.0 329.053 1.0 temp/specs_ms.mgf265 1.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid 329.053429548 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) 0.0 C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ae625be3614f4f619d2afaf44bb197df
266 1 619.144 1 619.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a1da77ce544b4b569cf9e811f6ef5cd4 266.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 46332.2 0.0 0.0 20.0 0.0 619.144 1.0 temp/specs_ms.mgf266 1.0 L-N-(1H-Indol-3-ylacetyl)aspartic acid 619.143701096 1+ OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21) 0.0 C14H14N2O5 VAFNMNRKDDAKRM-UHFFFAOYSA-N VAFNMNRKDDAKRM Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a1da77ce544b4b569cf9e811f6ef5cd4
267 1 302.079 0 302.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-419234054e7c450e98b4de49f9219c30 267.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 380550.0 0.0 0.0 16.0 0.0 302.079 0.0 temp/specs_ms.mgf267 1.0 Hesperetin 302.079038168 0+ COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 0.0 C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-419234054e7c450e98b4de49f9219c30
268 1 303.086 1 303.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-85d66f2fcb954b7e997f32cfc555113c 268.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.999211 732710.0 0.0 0.0 14.0 0.0 303.086 1.0 temp/specs_ms.mgf268 1.0 Hesperetin 303.086314168 1+ COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 0.0 C16H14O6 AIONOLUJZLIMTK-AWEZNQCLSA-N AIONOLUJZLIMTK Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-85d66f2fcb954b7e997f32cfc555113c
269 1 371.149 1 371.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c3e06e00de3f48faafdd6811cf79c588 269.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994591 150019.0 0.0 0.0 18.0 0.0 371.149 1.0 temp/specs_ms.mgf269 1.0 Isoxanthohumol B 371.148914424 1+ COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+ 0.0 C21H22O6 JMHUVLCRYBTWKZ-RMKNXTFCSA-N JMHUVLCRYBTWKZ Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c3e06e00de3f48faafdd6811cf79c588
270 1 393.131 1 393.131 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6ee1ddd2ba5848ab9dd030a0d498794f 270.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 33354.0 0.0 0.0 14.0 0.0 393.131 1.0 temp/specs_ms.mgf270 1.0 Isoxanthohumol B 393.130856424 1+ COC1=CC2=C(C(O)CC(C)(C)O2)C(O)=C1C(=O)\C=C\C1=CC=C(O)C=C1 InChI=1S/C21H22O6/c1-21(2)11-15(24)19-17(27-21)10-16(26-3)18(20(19)25)14(23)9-6-12-4-7-13(22)8-5-12/h4-10,15,22,24-25H,11H2,1-3H3/b9-6+ 0.0 C21H22O6 JMHUVLCRYBTWKZ-RMKNXTFCSA-N JMHUVLCRYBTWKZ Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6ee1ddd2ba5848ab9dd030a0d498794f
271 1 448.101 0 448.101 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 42 GNPS2-PRIVATE-12d84b1fb4b2454482073c13f8855b89 271.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 560409.0 0.0 0.0 18.0 0.0 448.101 0.0 temp/specs_ms.mgf271 1.0 Luteolin-7-glucoside 448.1005614599999 0+ OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O11 PEFNSGRTCBGNAN-QNDFHXLGSA-N PEFNSGRTCBGNAN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-12d84b1fb4b2454482073c13f8855b89
272 1 449.108 1 449.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 53 GNPS2-PRIVATE-b11bc34f8db04e669adecf2687ca8b5c 272.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2810670.0 0.0 0.0 19.0 0.0 449.108 1.0 temp/specs_ms.mgf272 1.0 Luteolin-7-glucoside 449.1078374599999 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O11 PEFNSGRTCBGNAN-QNDFHXLGSA-N PEFNSGRTCBGNAN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b11bc34f8db04e669adecf2687ca8b5c
273 1 897.208 1 897.208 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-46e627cafdc14d33beb863a2b5e15ee8 273.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 35256.4 0.0 0.0 10.0 0.0 897.208 1.0 temp/specs_ms.mgf273 1.0 Luteolin-7-glucoside 897.2083989199998 1+ OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O11 PEFNSGRTCBGNAN-QNDFHXLGSA-N PEFNSGRTCBGNAN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-46e627cafdc14d33beb863a2b5e15ee8
274 1 471.201 1 471.201 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 56 GNPS2-PRIVATE-774f6a801f9f4a46b5d36b32100581ae 274.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994307 128761.0 0.0 0.0 25.0 0.0 471.201 1.0 temp/specs_ms.mgf274 1.0 Limonin 471.2013439199999 1+ CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3 0.0 C26H30O8 KBDSLGBFQAGHBE-UHFFFAOYSA-N KBDSLGBFQAGHBE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-774f6a801f9f4a46b5d36b32100581ae
275 1 493.183 1 493.183 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-dd0bbc6a360a49c0aa9af590b1e3570b 275.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4173.78 0.0 0.0 9.0 0.0 493.183 1.0 temp/specs_ms.mgf275 1.0 Limonin 493.1832859199999 1+ CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1 InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3 0.0 C26H30O8 KBDSLGBFQAGHBE-UHFFFAOYSA-N KBDSLGBFQAGHBE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dd0bbc6a360a49c0aa9af590b1e3570b
276 1 957.505 1 957.505 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-1b8a2ec059aa46699b6840848f795056 276.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 382839.0 0.0 0.0 27.0 0.0 957.505 1.0 temp/specs_ms.mgf276 1.0 Madecassoside 957.5048048960005 1+ CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3 0.0 C48H78O20 BNMGUJRJUUDLHW-UHFFFAOYSA-N BNMGUJRJUUDLHW Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1b8a2ec059aa46699b6840848f795056
277 1 997.498 1 997.498 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 52 GNPS2-PRIVATE-db96b06ee9304953bd29f8a1f3b80c89 277.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1024440.0 0.0 0.0 35.0 0.0 997.498 1.0 temp/specs_ms.mgf277 1.0 Madecassoside 997.4978628960004 1+ CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3 0.0 C48H78O20 BNMGUJRJUUDLHW-UHFFFAOYSA-N BNMGUJRJUUDLHW Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-db96b06ee9304953bd29f8a1f3b80c89
278 1 149.107 1 149.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-db65a2f404814cd698323e46c1ec5d85 278.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990428 1116220.0 0.0 0.0 5.0 0.0 149.107 1.0 temp/specs_ms.mgf278 1.0 Nornicotine 149.10732438399998 1+ C1CNC(C1)C1=CC=CN=C1 InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2 0.0 C9H12N2 MYKUKUCHPMASKF-UHFFFAOYSA-N MYKUKUCHPMASKF Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-db65a2f404814cd698323e46c1ec5d85
279 1 152.047 1 152.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 20 GNPS2-PRIVATE-1d03ff1d9ddc436bbaef058295b52266 279.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.956175 37041.8 0.0 0.0 9.0 0.0 152.047 1.0 temp/specs_ms.mgf279 1.0 Methylparaben 152.047344116 1+ COC(=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 0.0 C8H8O3 LXCFILQKKLGQFO-UHFFFAOYSA-N LXCFILQKKLGQFO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1d03ff1d9ddc436bbaef058295b52266
280 1 153.055 0 153.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-0637f8e4d45b4b51a6c630554f0a6ba7 280.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.949281 28516.8 0.0 0.0 6.0 0.0 153.055 0.0 temp/specs_ms.mgf280 1.0 Methylparaben 153.054620116 0+ COC(=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 0.0 C8H8O3 LXCFILQKKLGQFO-UHFFFAOYSA-N LXCFILQKKLGQFO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0637f8e4d45b4b51a6c630554f0a6ba7
281 1 179.107 1 179.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b1f6581efa5341769c40e6c692d2f1fd 281.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.970493 26408.9 0.0 0.0 10.0 0.0 179.107 1.0 temp/specs_ms.mgf281 1.0 Methyleugenol 179.106655688 1+ COC1=C(OC)C=C(CC=C)C=C1 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 0.0 C11H14O2 ZYEMGPIYFIJGTP-UHFFFAOYSA-N ZYEMGPIYFIJGTP Benzenoids Benzene and substituted derivatives Methoxybenzenes Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b1f6581efa5341769c40e6c692d2f1fd
282 1 161.096 0 161.096 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c2702702a670450782033edd74f05d96 282.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10855.7 0.0 0.0 6.0 0.0 161.096 0.0 temp/specs_ms.mgf282 1.0 Methyleugenol 161.095539688 0+ COC1=C(OC)C=C(CC=C)C=C1 InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4,6-8H,1,5H2,2-3H3 0.0 C11H14O2 ZYEMGPIYFIJGTP-UHFFFAOYSA-N ZYEMGPIYFIJGTP Benzenoids Benzene and substituted derivatives Methoxybenzenes Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c2702702a670450782033edd74f05d96
283 1 225.149 1 225.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-bfbd1faf7834477e8e2d8d02b8247707 283.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13492.9 0.0 0.0 8.0 0.0 225.149 1.0 temp/specs_ms.mgf283 1.0 Methyl Jasmonate 225.1485205 1+ CC\C=C/C[C@@H]1[C@@H](CC(=O)OC)CCC1=O InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4-/t10-,11-/m1/s1 0.0 C13H20O3 GEWDNTWNSAZUDX-WQMVXFAESA-N GEWDNTWNSAZUDX Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Octadecanoids Jasmonic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bfbd1faf7834477e8e2d8d02b8247707
284 1 270.053 0 270.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 88 GNPS2-PRIVATE-f184cc07763b457b8ee6a3a1a5ebf5a1 284.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.982514 81474.0 0.0 0.0 12.0 0.0 270.053 0.0 temp/specs_ms.mgf284 1.0 Norizalpinin 270.05282342000004 0+ OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1 InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H 0.0 C15H10O5 VCCRNZQBSJXYJD-UHFFFAOYSA-N VCCRNZQBSJXYJD Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f184cc07763b457b8ee6a3a1a5ebf5a1
285 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 88 GNPS2-PRIVATE-ac8c2b030d3e4981bb9d5b2bfd747fbc 285.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 33872.6 0.0 0.0 12.0 0.0 271.06 1.0 temp/specs_ms.mgf285 1.0 Norizalpinin 271.06009942000003 1+ OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1 InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H 0.0 C15H10O5 VCCRNZQBSJXYJD-UHFFFAOYSA-N VCCRNZQBSJXYJD Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac8c2b030d3e4981bb9d5b2bfd747fbc
286 1 286.048 0 286.048 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 88 GNPS2-PRIVATE-54832ab5f4e74dbe921743cf23758157 286.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 67210.7 0.0 0.0 15.0 0.0 286.048 0.0 temp/specs_ms.mgf286 1.0 Kaempferol 286.04773804 0+ OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H 0.0 C15H10O6 IYRMWMYZSQPJKC-UHFFFAOYSA-N IYRMWMYZSQPJKC Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-54832ab5f4e74dbe921743cf23758157
287 1 287.055 1 287.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 88 GNPS2-PRIVATE-3f5cce293cb0445e854abf04db535236 287.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.973167 110322.0 0.0 0.0 15.0 0.0 287.055 1.0 temp/specs_ms.mgf287 1.0 Kaempferol 287.05501404 1+ OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H 0.0 C15H10O6 IYRMWMYZSQPJKC-UHFFFAOYSA-N IYRMWMYZSQPJKC Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3f5cce293cb0445e854abf04db535236
288 1 319.045 1 319.045 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 88 GNPS2-PRIVATE-76e7a137ed504ab590f3413e8a9674dd 288.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 107969.0 0.0 0.0 17.0 0.0 319.045 1.0 temp/specs_ms.mgf288 1.0 Myricetin 319.04484327999995 1+ OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1 InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H 0.0 C15H10O8 IKMDFBPHZNJCSN-UHFFFAOYSA-N IKMDFBPHZNJCSN Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-76e7a137ed504ab590f3413e8a9674dd
289 1 354.095 0 354.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 2 GNPS2-PRIVATE-d7a2006ee7704ca5b4a8f5058c4d9f4e 289.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 45438.6 0.0 0.0 12.0 0.0 354.095 0.0 temp/specs_ms.mgf289 1.0 Neochlorogenic acid 354.09508215599993 0+ OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ 0.0 C16H18O9 CWVRJTMFETXNAD-DUXPYHPUSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d7a2006ee7704ca5b4a8f5058c4d9f4e
290 1 355.102 1 355.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 49 GNPS2-PRIVATE-daea0f03a4444a0584cdff3273f18c3a 290.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 106472.0 0.0 0.0 9.0 0.0 355.102 1.0 temp/specs_ms.mgf290 1.0 Neochlorogenic acid 355.1023581559999 1+ OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ 0.0 C16H18O9 CWVRJTMFETXNAD-DUXPYHPUSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-daea0f03a4444a0584cdff3273f18c3a
291 1 377.084 1 377.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-297c07ce908e4d5985f9efcb7b491e97 291.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27102.5 0.0 0.0 13.0 0.0 377.084 1.0 temp/specs_ms.mgf291 1.0 Neochlorogenic acid 377.0843001559999 1+ OC1CC(O)(CC(OC(=O)\C=C\C2=CC=C(O)C(O)=C2)C1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+ 0.0 C16H18O9 CWVRJTMFETXNAD-DUXPYHPUSA-N CWVRJTMFETXNAD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-297c07ce908e4d5985f9efcb7b491e97
292 1 403.139 1 403.139 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 67 GNPS2-PRIVATE-f510067acb3f44428a6e52b24d7263a7 292.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5236020.0 0.0 0.0 17.0 0.0 403.139 1.0 temp/specs_ms.mgf292 1.0 Nobiletin 403.138743664 1+ COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 0.0 C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N MRIAQLRQZPPODS Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f510067acb3f44428a6e52b24d7263a7
293 1 827.252 1 827.252 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 67 GNPS2-PRIVATE-c33b47d3e334421e877726260a1ded36 293.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2698400.0 0.0 0.0 15.0 0.0 827.252 1.0 temp/specs_ms.mgf293 1.0 Nobiletin 827.252153328 1+ COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 0.0 C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N MRIAQLRQZPPODS Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c33b47d3e334421e877726260a1ded36
294 1 425.121 1 425.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 67 GNPS2-PRIVATE-61aa29f683b847379d1c710058aad8a5 294.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991087 528651.0 0.0 0.0 19.0 0.0 425.121 1.0 temp/specs_ms.mgf294 1.0 Nobiletin 425.120685664 1+ COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 0.0 C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N MRIAQLRQZPPODS Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61aa29f683b847379d1c710058aad8a5
295 1 441.095 1 441.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e3dcb4b532934531a5d8303ede37b479 295.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22158.7 0.0 0.0 12.0 0.0 441.095 1.0 temp/specs_ms.mgf295 1.0 Nobiletin 441.094625664 1+ COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 0.0 C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N MRIAQLRQZPPODS Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e3dcb4b532934531a5d8303ede37b479
296 1 843.226 0 843.226 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-bf92759f5a5f4a4f862e9a6b810bc99b 296.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 64697.4 0.0 0.0 19.0 0.0 843.226 0.0 temp/specs_ms.mgf296 1.0 Nobiletin 843.2260933279999 0+ COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 0.0 C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N MRIAQLRQZPPODS Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bf92759f5a5f4a4f862e9a6b810bc99b
297 1 457.368 1 457.368 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-69c6c29accb640b09d8b26a5f042d0e0 297.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38199.2 0.0 0.0 14.0 0.0 457.368 1.0 temp/specs_ms.mgf297 1.0 Oleanolic acid 457.367621396 1+ CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 0.0 C30H48O3 MIJYXULNPSFWEK-GTOFXWBISA-N MIJYXULNPSFWEK Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-69c6c29accb640b09d8b26a5f042d0e0
298 1 439.357 1 439.357 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-62270064613749d0a0780a6f64853378 298.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 764330.0 0.0 0.0 16.0 0.0 439.357 1.0 temp/specs_ms.mgf298 1.0 Oleanolic acid 439.35650539599993 1+ CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1 0.0 C30H48O3 MIJYXULNPSFWEK-GTOFXWBISA-N MIJYXULNPSFWEK Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-62270064613749d0a0780a6f64853378
299 1 541.192 1 541.192 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 12 GNPS2-PRIVATE-ac8dc09cc04944cd98840585478626d3 299.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 256714.0 0.0 0.0 18.0 0.0 541.192 1.0 temp/specs_ms.mgf299 1.0 Oleuropein 541.1915670839999 1+ [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1 0.0 C25H32O13 RFWGABANNQMHMZ-WLFYAOHHSA-N RFWGABANNQMHMZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Secoiridoid monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac8dc09cc04944cd98840585478626d3
300 1 523.18 1 523.18 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 12 GNPS2-PRIVATE-8bcf60beb3674c23aa2924282d853fb0 300.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 190954.0 0.0 0.0 10.0 0.0 523.18 1.0 temp/specs_ms.mgf300 1.0 Oleuropein 523.1804510839999 1+ [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1 0.0 C25H32O13 RFWGABANNQMHMZ-WLFYAOHHSA-N RFWGABANNQMHMZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Secoiridoid monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8bcf60beb3674c23aa2924282d853fb0
301 1 563.174 1 563.174 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-4e729ec8c5c94c188679085e2252a40f 301.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 304668.0 0.0 0.0 23.0 0.0 563.174 1.0 temp/specs_ms.mgf301 1.0 Oleuropein 563.1735090839999 1+ [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1 0.0 C25H32O13 RFWGABANNQMHMZ-WLFYAOHHSA-N RFWGABANNQMHMZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Secoiridoid monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4e729ec8c5c94c188679085e2252a40f
302 1 579.147 1 579.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2e4fd2aea0b541a6a4ef95055955fb54 302.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 52951.6 0.0 0.0 17.0 0.0 579.147 1.0 temp/specs_ms.mgf302 1.0 Oleuropein 579.1474490839998 1+ [H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\C(=C\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1 0.0 C25H32O13 RFWGABANNQMHMZ-WLFYAOHHSA-N RFWGABANNQMHMZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Secoiridoid monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2e4fd2aea0b541a6a4ef95055955fb54
303 1 127.039 1 127.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 46 GNPS2-PRIVATE-9d4db53f5ec344558b87e55106898962 303.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.891873 49298.9 0.0 0.0 6.0 0.0 127.039 1.0 temp/specs_ms.mgf303 1.0 Pyrogallol 127.038970052 1+ [H]OC1=CC=CC(O[H])=C1O[H] InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H 0.0 C6H6O3 WQGWDDDVZFFDIG-UHFFFAOYSA-N WQGWDDDVZFFDIG Benzenoids Phenols Benzenetriols and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9d4db53f5ec344558b87e55106898962
304 1 300.29 1 300.29 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-44fea6bbdfb74d4d861ef8f35b8a9be0 304.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 37808600.0 0.0 0.0 12.0 0.0 300.29 1.0 temp/specs_ms.mgf304 1.0 Sphingosine 300.289705424 1+ CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 0.0 C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N WWUZIQQURGPMPG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-44fea6bbdfb74d4d861ef8f35b8a9be0
305 1 282.279 1 282.279 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-1e2c7e47549249a8aa610fd7ee45b44b 305.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994014 9765670.0 0.0 0.0 10.0 0.0 282.279 1.0 temp/specs_ms.mgf305 1.0 Sphingosine 282.278589424 1+ CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 0.0 C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N WWUZIQQURGPMPG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1e2c7e47549249a8aa610fd7ee45b44b
306 1 322.272 1 322.272 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-4589c32070014b339b103572656d71af 306.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21776.8 0.0 0.0 12.0 0.0 322.272 1.0 temp/specs_ms.mgf306 1.0 Sphingosine 322.271647424 1+ CCCCCCCCCCCCC\C=C\[C@@H](O)[C@@H](N)CO InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1 0.0 C18H37NO2 WWUZIQQURGPMPG-KRWOKUGFSA-N WWUZIQQURGPMPG Organic nitrogen compounds Organonitrogen compounds Amines Sphingolipids Sphingoid bases Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4589c32070014b339b103572656d71af
307 1 167.034 0 167.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-777d96e6fc114a5884bf5a89f521f426 307.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 39483.4 0.0 0.0 7.0 0.0 167.034 0.0 temp/specs_ms.mgf307 1.0 Phthalic acid 167.033884672 0+ OC(=O)C1=CC=CC=C1C(O)=O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) 0.0 C8H6O4 XNGIFLGASWRNHJ-UHFFFAOYSA-N XNGIFLGASWRNHJ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-777d96e6fc114a5884bf5a89f521f426
308 1 149.023 1 149.023 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-59edab051a634cc29b63e30156c48199 308.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.97302 213737.0 0.0 0.0 7.0 0.0 149.023 1.0 temp/specs_ms.mgf308 1.0 Phthalic acid 149.022768672 1+ OC(=O)C1=CC=CC=C1C(O)=O InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12) 0.0 C8H6O4 XNGIFLGASWRNHJ-UHFFFAOYSA-N XNGIFLGASWRNHJ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-59edab051a634cc29b63e30156c48199
309 1 228.079 1 228.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 77 GNPS2-PRIVATE-e49ffa974ed1449aa60d9e8be2aad57a 309.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.896408 41245.9 0.0 0.0 10.0 0.0 228.079 1.0 temp/specs_ms.mgf309 1.0 Resveratrol 228.078644244 1+ OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ 0.0 C14H12O3 LUKBXSAWLPMMSZ-OWOJBTEDSA-N LUKBXSAWLPMMSZ Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e49ffa974ed1449aa60d9e8be2aad57a
310 1 229.086 1 229.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-d1add538510e48d99b79dc62cd84d69b 310.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992639 84264.1 0.0 0.0 12.0 0.0 229.086 1.0 temp/specs_ms.mgf310 1.0 Resveratrol 229.085920244 1+ OC1=CC=C(\C=C\C2=CC(O)=CC(O)=C2)C=C1 InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+ 0.0 C14H12O3 LUKBXSAWLPMMSZ-OWOJBTEDSA-N LUKBXSAWLPMMSZ Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d1add538510e48d99b79dc62cd84d69b
311 1 285.137 0 285.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 44 GNPS2-PRIVATE-98bd2e9bb1cb478ab2240ff8ca02a833 311.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.999089 7133220.0 0.0 0.0 12.0 0.0 285.137 0.0 temp/specs_ms.mgf311 1.0 Piperine 285.136493468 0+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ 0.0 C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-98bd2e9bb1cb478ab2240ff8ca02a833
312 1 286.144 1 286.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 44 GNPS2-PRIVATE-cfabf6f72a7c4b5394b6d2a82612d725 312.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38392100.0 0.0 0.0 14.0 0.0 286.144 1.0 temp/specs_ms.mgf312 1.0 Piperine 286.143769468 1+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ 0.0 C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cfabf6f72a7c4b5394b6d2a82612d725
313 1 593.262 1 593.262 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-203d77a02a204da085547643fcb16f2b 313.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1595910.0 0.0 0.0 17.0 0.0 593.262 1.0 temp/specs_ms.mgf313 1.0 Piperine 593.2622049360001 1+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ 0.0 C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-203d77a02a204da085547643fcb16f2b
314 1 308.126 1 308.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-eb34c3bef8664f98ae5886935b21b915 314.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 26799.9 0.0 0.0 11.0 0.0 308.126 1.0 temp/specs_ms.mgf314 1.0 Piperine 308.125711468 1+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ 0.0 C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eb34c3bef8664f98ae5886935b21b915
315 1 571.28 1 571.28 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 44 GNPS2-PRIVATE-66da8f5011fb4226a6c17c89075ced75 315.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1121770.0 0.0 0.0 31.0 0.0 571.28 1.0 temp/specs_ms.mgf315 1.0 Piperine 571.2802629360001 1+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ 0.0 C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-66da8f5011fb4226a6c17c89075ced75
316 1 324.1 0 324.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-d3f5c80da10c4298a069373c2adf6250 316.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 12155.4 0.0 0.0 7.0 0.0 324.1 0.0 temp/specs_ms.mgf316 1.0 Piperine 324.09965146800005 0+ O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ 0.0 C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d3f5c80da10c4298a069373c2adf6250
317 1 325.191 1 325.191 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-76aa450d364b4b538273ba355b4900d9 317.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.993978 23460800.0 0.0 0.0 17.0 0.0 325.191 1.0 temp/specs_ms.mgf317 1.0 Quinine 325.191054008 1+ [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 0.0 C20H24N2O2 LOUPRKONTZGTKE-WZBLMQSHSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-76aa450d364b4b538273ba355b4900d9
318 1 649.375 0 649.375 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-dacc982f0fb8429dbfbb92534f687c83 318.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 135063.0 0.0 0.0 15.0 0.0 649.375 0.0 temp/specs_ms.mgf318 1.0 Quinine 649.374832016 0+ [H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12 InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1 0.0 C20H24N2O2 LOUPRKONTZGTKE-WZBLMQSHSA-N LOUPRKONTZGTKE Tryptophan alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dacc982f0fb8429dbfbb92534f687c83
319 1 417.118 1 417.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 76 GNPS2-PRIVATE-ea51a1ad135b4ce285c4e9d4b51c95f5 319.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997215 9094890.0 0.0 0.0 22.0 0.0 417.118 1.0 temp/specs_ms.mgf319 1.0 Puerarin 417.1180082199999 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 0.0 C21H20O9 HKEAFJYKMMKDOR-VPRICQMDSA-N HKEAFJYKMMKDOR Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ea51a1ad135b4ce285c4e9d4b51c95f5
320 1 855.211 1 855.211 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-724c52f47a7449a999c805f931bcb749 320.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 205820.0 0.0 0.0 16.0 0.0 855.211 1.0 temp/specs_ms.mgf320 1.0 Puerarin 855.2106824399999 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 0.0 C21H20O9 HKEAFJYKMMKDOR-VPRICQMDSA-N HKEAFJYKMMKDOR Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-724c52f47a7449a999c805f931bcb749
321 1 439.1 1 439.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2b511a6cd6494f6eb854827649f25503 321.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36337.4 0.0 0.0 11.0 0.0 439.1 1.0 temp/specs_ms.mgf321 1.0 Puerarin 439.0999502199999 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 0.0 C21H20O9 HKEAFJYKMMKDOR-VPRICQMDSA-N HKEAFJYKMMKDOR Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2b511a6cd6494f6eb854827649f25503
322 1 833.229 1 833.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a7a730f45b0e4b089c2281d8f1d002f4 322.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 26396.5 0.0 0.0 14.0 0.0 833.229 1.0 temp/specs_ms.mgf322 1.0 Puerarin 833.2287404399999 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 0.0 C21H20O9 HKEAFJYKMMKDOR-VPRICQMDSA-N HKEAFJYKMMKDOR Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a7a730f45b0e4b089c2281d8f1d002f4
323 1 455.074 1 455.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c998cf3db1e141348504c721669ee682 323.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 24261.5 0.0 0.0 14.0 0.0 455.074 1.0 temp/specs_ms.mgf323 1.0 Puerarin 455.07389022 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1 InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 0.0 C21H20O9 HKEAFJYKMMKDOR-VPRICQMDSA-N HKEAFJYKMMKDOR Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid C-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c998cf3db1e141348504c721669ee682
324 1 449.108 1 449.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 30 GNPS2-PRIVATE-e379c60c4ac744f68a406a9911ab0a30 324.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 310122.0 0.0 0.0 17.0 0.0 449.108 1.0 temp/specs_ms.mgf324 1.0 Quercitrin 449.1078374599999 1+ C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 0.0 C21H20O11 OXGUCUVFOIWWQJ-HQBVPOQASA-N OXGUCUVFOIWWQJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e379c60c4ac744f68a406a9911ab0a30
325 1 919.19 1 919.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-7e706bbb156345178d9085be327d9f4b 325.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 208310.0 0.0 0.0 16.0 0.0 919.19 1.0 temp/specs_ms.mgf325 1.0 Quercitrin 919.1903409199998 1+ C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 0.0 C21H20O11 OXGUCUVFOIWWQJ-HQBVPOQASA-N OXGUCUVFOIWWQJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7e706bbb156345178d9085be327d9f4b
326 1 471.09 1 471.09 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 30 GNPS2-PRIVATE-402ba41d31f842a496e274261e72df81 326.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 101842.0 0.0 0.0 15.0 0.0 471.09 1.0 temp/specs_ms.mgf326 1.0 Quercitrin 471.0897794599999 1+ C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 0.0 C21H20O11 OXGUCUVFOIWWQJ-HQBVPOQASA-N OXGUCUVFOIWWQJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-402ba41d31f842a496e274261e72df81
327 1 487.064 1 487.064 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-5e99803c94304a9eae4ab6e1dfdbfd56 327.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21002.6 0.0 0.0 9.0 0.0 487.064 1.0 temp/specs_ms.mgf327 1.0 Quercitrin 487.0637194599999 1+ C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 0.0 C21H20O11 OXGUCUVFOIWWQJ-HQBVPOQASA-N OXGUCUVFOIWWQJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5e99803c94304a9eae4ab6e1dfdbfd56
328 1 479.082 1 479.082 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 53 GNPS2-PRIVATE-029dc9cca17649d28634244bd3e84f34 328.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 932267.0 0.0 0.0 22.0 0.0 479.082 1.0 temp/specs_ms.mgf328 1.0 Quercetin 3-O-glucuronide 479.0820166359998 1+ OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31) 0.0 C21H18O13 DUBCCGAQYVUYEU-UHFFFAOYSA-N DUBCCGAQYVUYEU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-029dc9cca17649d28634244bd3e84f34
329 1 611.161 1 611.161 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 30 GNPS2-PRIVATE-88fbe96e7bc443178f4a3f0350ddf229 329.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 382685.0 0.0 0.0 19.0 0.0 611.161 1.0 temp/specs_ms.mgf329 1.0 Rutin 611.1606608800001 1+ CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 0.0 C27H30O16 IKGXIBQEEMLURG-UHFFFAOYSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-88fbe96e7bc443178f4a3f0350ddf229
330 1 633.143 1 633.143 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 58 GNPS2-PRIVATE-61ff05ddfcd14e459ad894d042fc52fe 330.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 93535.4 0.0 0.0 22.0 0.0 633.143 1.0 temp/specs_ms.mgf330 1.0 Rutin 633.1426028800001 1+ CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3 0.0 C27H30O16 IKGXIBQEEMLURG-UHFFFAOYSA-N IKGXIBQEEMLURG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61ff05ddfcd14e459ad894d042fc52fe
331 1 273.258 1 273.258 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 135 GNPS2-PRIVATE-649ac12a505043c2b853438d75d9594c 331.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4480410.0 0.0 0.0 13.0 0.0 273.258 1.0 temp/specs_ms.mgf331 1.0 Terpinolene 273.257677024 1+ CC(C)=C1CCC(C)=CC1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 0.0 C10H16 MOYAFQVGZZPNRA-UHFFFAOYSA-N MOYAFQVGZZPNRA Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-649ac12a505043c2b853438d75d9594c
332 1 154.086 0 154.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-8bcde2c4cc38472da0f881324e14c72c 332.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.961397 104321.0 0.0 0.0 7.0 0.0 154.086 0.0 temp/specs_ms.mgf332 1.0 p-Octopamine 154.086254592 0+ NC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 0.0 C8H11NO2 QHGUCRYDKWKLMG-QMMMGPOBSA-N QHGUCRYDKWKLMG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8bcde2c4cc38472da0f881324e14c72c
333 1 136.075 1 136.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-805ffbf77f19477798a33b92dc4830f6 333.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.986082 20358300.0 0.0 0.0 4.0 0.0 136.075 1.0 temp/specs_ms.mgf333 1.0 p-Octopamine 136.075138592 1+ NC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 0.0 C8H11NO2 QHGUCRYDKWKLMG-QMMMGPOBSA-N QHGUCRYDKWKLMG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-805ffbf77f19477798a33b92dc4830f6
334 1 192.042 0 192.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 32 GNPS2-PRIVATE-8a925c31d82a420db11c341638d69e73 334.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.921962 201775.0 0.0 0.0 8.0 0.0 192.042 0.0 temp/specs_ms.mgf334 1.0 p-Octopamine 192.042136592 0+ NC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 0.0 C8H11NO2 QHGUCRYDKWKLMG-QMMMGPOBSA-N QHGUCRYDKWKLMG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8a925c31d82a420db11c341638d69e73
335 1 178.035 1 178.035 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b6c10f4bcd044e979670eef2767a0a5a 335.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 11913200.0 0.0 0.0 7.0 0.0 178.035 1.0 temp/specs_ms.mgf335 1.0 Sulforaphane 178.035481972 1+ CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 0.0 C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N SUVMJBTUFCVSAD mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b6c10f4bcd044e979670eef2767a0a5a
336 1 377.046 0 377.046 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-192c90f7b31e47039a63e7ebdbbcd9c2 336.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22584.9 0.0 0.0 12.0 0.0 377.046 0.0 temp/specs_ms.mgf336 1.0 Sulforaphane 377.045629944 0+ CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 0.0 C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N SUVMJBTUFCVSAD mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-192c90f7b31e47039a63e7ebdbbcd9c2
337 1 200.017 0 200.017 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 25 GNPS2-PRIVATE-af8ac2759e4e4182b6ec8b50ebc6fff5 337.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.94895 23475.8 0.0 0.0 12.0 0.0 200.017 0.0 temp/specs_ms.mgf337 1.0 Sulforaphane 200.017423972 0+ CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 0.0 C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N SUVMJBTUFCVSAD mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-af8ac2759e4e4182b6ec8b50ebc6fff5
338 1 355.064 1 355.064 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-5b46855abd844ff6b52ca6bebda6bb5e 338.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 39328.6 0.0 0.0 13.0 0.0 355.064 1.0 temp/specs_ms.mgf338 1.0 Sulforaphane 355.063687944 1+ CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 0.0 C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N SUVMJBTUFCVSAD mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5b46855abd844ff6b52ca6bebda6bb5e
339 1 215.991 0 215.991 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-512b3b3e148a4a838ce7e0c038d0fcc0 339.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8298.08 0.0 0.0 5.0 0.0 215.991 0.0 temp/specs_ms.mgf339 1.0 Sulforaphane 215.991363972 0+ CS(=O)CCCCN=C=S InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 0.0 C6H11NOS2 SUVMJBTUFCVSAD-UHFFFAOYSA-N SUVMJBTUFCVSAD mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-512b3b3e148a4a838ce7e0c038d0fcc0
340 1 192.042 0 192.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 32 GNPS2-PRIVATE-8a925c31d82a420db11c341638d69e73 340.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.921962 201775.0 0.0 0.635643 8.0 0.00012207 192.042 0.0 temp/specs_ms.mgf340 1.0 p-Octopamine 192.042136592 0+ NC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1 0.0 C8H11NO2 QHGUCRYDKWKLMG-QMMMGPOBSA-N QHGUCRYDKWKLMG Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8a925c31d82a420db11c341638d69e73
341 1 193.05 1 193.05 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 32 GNPS2-PRIVATE-edb76803d943499695f61c545fcb8231 341.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.988961 3426100.0 0.0 0.0 9.0 0.0 193.05 1.0 temp/specs_ms.mgf341 1.0 Scopoletin 193.049534736 1+ COC1=C(O)C=C2OC(=O)C=CC2=C1 InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 0.0 C10H8O4 RODXRVNMMDRFIK-UHFFFAOYSA-N RODXRVNMMDRFIK Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-edb76803d943499695f61c545fcb8231
342 1 215.031 1 215.031 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-299fe5d2c52a4857ac4f1be12d522230 342.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15275.6 0.0 0.0 9.0 0.0 215.031 1.0 temp/specs_ms.mgf342 1.0 Scopoletin 215.031476736 1+ COC1=C(O)C=C2OC(=O)C=CC2=C1 InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3 0.0 C10H8O4 RODXRVNMMDRFIK-UHFFFAOYSA-N RODXRVNMMDRFIK Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-299fe5d2c52a4857ac4f1be12d522230
343 1 206.058 0 206.058 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-dfe1cc8ef4ba437680f9e64c7ebd55f7 343.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.976194 556569.0 0.0 0.0 8.0 0.0 206.058 0.0 temp/specs_ms.mgf343 1.0 Scoparone 206.0579088 0+ COC1=C(OC)C=C2C=CC(=O)OC2=C1 InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 0.0 C11H10O4 GUAFOGOEJLSQBT-UHFFFAOYSA-N GUAFOGOEJLSQBT Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dfe1cc8ef4ba437680f9e64c7ebd55f7
344 1 207.065 1 207.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-3c3b8c23cdd04369a3a0f99daff384a8 344.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.939263 925248.0 0.0 0.0 10.0 0.0 207.065 1.0 temp/specs_ms.mgf344 1.0 Scoparone 207.0651848 1+ COC1=C(OC)C=C2C=CC(=O)OC2=C1 InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 0.0 C11H10O4 GUAFOGOEJLSQBT-UHFFFAOYSA-N GUAFOGOEJLSQBT Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3c3b8c23cdd04369a3a0f99daff384a8
345 1 229.047 0 229.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b6f61d97684947d9ad4036da0588ea6c 345.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17035.6 0.0 0.0 10.0 0.0 229.047 0.0 temp/specs_ms.mgf345 1.0 Scoparone 229.0471268 0+ COC1=C(OC)C=C2C=CC(=O)OC2=C1 InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3 0.0 C11H10O4 GUAFOGOEJLSQBT-UHFFFAOYSA-N GUAFOGOEJLSQBT Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b6f61d97684947d9ad4036da0588ea6c
346 1 205.195 1 205.195 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 135 GNPS2-PRIVATE-09660e1c7a7b488abd61c1569def9f07 346.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 401901.0 0.0 0.0 9.0 0.0 205.195 1.0 temp/specs_ms.mgf346 1.0 trans-Nerolidol 205.194525452 1+ CC(C)=CCCC(C)=CCCC(C)(O)C=C InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3 0.0 C15H26O FQTLCLSUCSAZDY-UHFFFAOYSA-N FQTLCLSUCSAZDY Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids|Monoterpenoids Acyclic monoterpenoids|Farnesane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-09660e1c7a7b488abd61c1569def9f07
347 1 273.258 1 273.258 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 135 GNPS2-PRIVATE-649ac12a505043c2b853438d75d9594c 347.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4480410.0 0.0 0.111681 13.0 3.05176e-05 273.258 1.0 temp/specs_ms.mgf347 1.0 Terpinolene 273.257677024 1+ CC(C)=C1CCC(C)=CC1 InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3 0.0 C10H16 MOYAFQVGZZPNRA-UHFFFAOYSA-N MOYAFQVGZZPNRA Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-649ac12a505043c2b853438d75d9594c
348 1 482.121 0 482.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 60 GNPS2-PRIVATE-c84dc9145fe24d9a948499e03c678d4e 348.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 148072.0 0.0 0.0 28.0 0.0 482.121 0.0 temp/specs_ms.mgf348 1.0 Silibinin 482.1212969039999 0+ COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 0.0 C25H22O10 SEBFKMXJBCUCAI-UHFFFAOYSA-N SEBFKMXJBCUCAI Lignans|Flavonoids Dihydroflavonols|Flavonolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c84dc9145fe24d9a948499e03c678d4e
349 1 483.129 0 483.129 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 60 GNPS2-PRIVATE-8a02d3fe15f649a98a702748c257bde4 349.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 115843.0 0.0 0.0 25.0 0.0 483.129 0.0 temp/specs_ms.mgf349 1.0 Silibinin 483.1285729039999 0+ COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 0.0 C25H22O10 SEBFKMXJBCUCAI-UHFFFAOYSA-N SEBFKMXJBCUCAI Lignans|Flavonoids Dihydroflavonols|Flavonolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8a02d3fe15f649a98a702748c257bde4
350 1 505.111 1 505.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-22d4877bdb0443078ec9881937f0022f 350.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 25993.6 0.0 0.0 14.0 0.0 505.111 1.0 temp/specs_ms.mgf350 1.0 Silibinin 505.1105149039999 1+ COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3 0.0 C25H22O10 SEBFKMXJBCUCAI-UHFFFAOYSA-N SEBFKMXJBCUCAI Lignans|Flavonoids Dihydroflavonols|Flavonolignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-22d4877bdb0443078ec9881937f0022f
351 1 564.127 0 564.127 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-73c4f964ac6d42ef98c7e049b1b1e418 351.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 309458.0 0.0 0.0 25.0 0.0 564.127 0.0 temp/specs_ms.mgf351 1.0 Theaflavin 564.1267762079999 0+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1 0.0 C29H24O12 IPMYMEWFZKHGAX-ZKSIBHASSA-N IPMYMEWFZKHGAX Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-73c4f964ac6d42ef98c7e049b1b1e418
352 1 565.134 1 565.134 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-9b64eec47fd24da29160c0af123d252d 352.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 382475.0 0.0 0.0 24.0 0.0 565.134 1.0 temp/specs_ms.mgf352 1.0 Theaflavin 565.134052208 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1 0.0 C29H24O12 IPMYMEWFZKHGAX-ZKSIBHASSA-N IPMYMEWFZKHGAX Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9b64eec47fd24da29160c0af123d252d
353 1 547.123 1 547.123 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-0ca744c4bbcc46d586584b4dd8faabf3 353.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 273526.0 0.0 0.0 24.0 0.0 547.123 1.0 temp/specs_ms.mgf353 1.0 Theaflavin 547.1229362079999 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1 0.0 C29H24O12 IPMYMEWFZKHGAX-ZKSIBHASSA-N IPMYMEWFZKHGAX Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0ca744c4bbcc46d586584b4dd8faabf3
354 1 587.116 1 587.116 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-9bffcf361c9645a59004f26691903f88 354.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20860.6 0.0 0.0 10.0 0.0 587.116 1.0 temp/specs_ms.mgf354 1.0 Theaflavin 587.115994208 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2 InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1 0.0 C29H24O12 IPMYMEWFZKHGAX-ZKSIBHASSA-N IPMYMEWFZKHGAX Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9bffcf361c9645a59004f26691903f88
355 1 687.286 1 687.286 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 41 GNPS2-PRIVATE-29d58676e07348bd866a30fc7dcc0d97 355.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 200320.0 0.0 0.0 24.0 0.0 687.286 1.0 temp/specs_ms.mgf355 1.0 Secoisolariciresinol diglucoside 687.285861392 1+ COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3 0.0 C32H46O16 SBVBJPHMDABKJV-UHFFFAOYSA-N SBVBJPHMDABKJV Lignans Arylnaphthalene and aryltetralin lignans|Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-29d58676e07348bd866a30fc7dcc0d97
356 1 709.268 1 709.268 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b6732f67f9c24c789c27a3a0af8adf98 356.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 373678.0 0.0 0.0 16.0 0.0 709.268 1.0 temp/specs_ms.mgf356 1.0 Secoisolariciresinol diglucoside 709.267803392 1+ COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3 0.0 C32H46O16 SBVBJPHMDABKJV-UHFFFAOYSA-N SBVBJPHMDABKJV Lignans Arylnaphthalene and aryltetralin lignans|Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b6732f67f9c24c789c27a3a0af8adf98
357 1 725.242 1 725.242 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-8230586c758944ee9aa5144b48ba452a 357.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 24982.5 0.0 0.0 24.0 0.0 725.242 1.0 temp/specs_ms.mgf357 1.0 Secoisolariciresinol diglucoside 725.241743392 1+ COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3 0.0 C32H46O16 SBVBJPHMDABKJV-UHFFFAOYSA-N SBVBJPHMDABKJV Lignans Arylnaphthalene and aryltetralin lignans|Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8230586c758944ee9aa5144b48ba452a
358 1 162.032 0 162.032 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-c6b5e5e88eb04d29b58d42150a40169e 358.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.989654 508595.0 0.0 0.0 9.0 0.0 162.032 0.0 temp/specs_ms.mgf358 1.0 Umbelliferone 162.031694052 0+ OC1=CC2=C(C=C1)C=CC(=O)O2 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 0.0 C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6b5e5e88eb04d29b58d42150a40169e
359 1 163.039 1 163.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-e758932b49034397986924437bf8054e 359.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.985431 82933.7 0.0 0.0 8.0 0.0 163.039 1.0 temp/specs_ms.mgf359 1.0 Umbelliferone 163.038970052 1+ OC1=CC2=C(C=C1)C=CC(=O)O2 InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H 0.0 C9H6O3 ORHBXUUXSCNDEV-UHFFFAOYSA-N ORHBXUUXSCNDEV Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e758932b49034397986924437bf8054e
360 1 227.177 1 227.177 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 130 GNPS2-PRIVATE-9844c1053f3d4395a8c8606baa865888 360.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 45867.2 0.0 0.0 12.0 0.0 227.177 1.0 temp/specs_ms.mgf360 1.0 β-Caryophyllene 227.177018768 1+ [H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1 0.0 C15H24 NPNUFJAVOOONJE-GFUGXAQUSA-N NPNUFJAVOOONJE Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Caryophyllane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9844c1053f3d4395a8c8606baa865888
361 1 273.076 1 273.076 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ac81a42b78d0431fa6707d2fa1e12b49 361.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 487102.0 0.0 0.0 14.0 0.0 273.076 1.0 temp/specs_ms.mgf361 1.0 Dihydrogenistein 273.075749484 1+ OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2 0.0 C15H12O5 UQGVUYNHDKMLSE-UHFFFAOYSA-N UQGVUYNHDKMLSE Phenylpropanoids and polyketides Isoflavonoids Isoflavans Isoflavonoids Isoflavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac81a42b78d0431fa6707d2fa1e12b49
362 1 285.221 0 285.221 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-73f64faf0c1d446bb2bb9e45511b2724 362.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 29453.0 0.0 0.0 14.0 0.0 285.221 0.0 temp/specs_ms.mgf362 1.0 Retinal 285.221291516 0+ C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=O InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+ 0.0 C20H28O NCYCYZXNIZJOKI-OVSJKPMPSA-N NCYCYZXNIZJOKI Lipids and lipid-like molecules Prenol lipids Retinoids Meroterpenoids|Apocarotenoids|Diterpenoids Apocarotenoids (β-)|Cyclophytane diterpenoids|Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-73f64faf0c1d446bb2bb9e45511b2724
363 1 286.048 0 286.048 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-7b697106e4e1499e89064438d511bc58 363.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.934868 92192.5 0.0 0.0 10.0 0.0 286.048 0.0 temp/specs_ms.mgf363 1.0 Luteolin 286.04773804 0+ OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H 0.0 C15H10O6 IQPNAANSBPBGFQ-UHFFFAOYSA-N IQPNAANSBPBGFQ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7b697106e4e1499e89064438d511bc58
364 1 287.055 1 287.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-5dd6dfeacd214ec7802193cab547dbd2 364.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 31707.7 0.0 0.0 10.0 0.0 287.055 1.0 temp/specs_ms.mgf364 1.0 Luteolin 287.05501404 1+ OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H 0.0 C15H10O6 IQPNAANSBPBGFQ-UHFFFAOYSA-N IQPNAANSBPBGFQ Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5dd6dfeacd214ec7802193cab547dbd2
365 1 409.149 1 409.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 38 GNPS2-PRIVATE-17f752a7e7eb4916930e974a7d392f61 365.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 422033.0 0.0 0.0 22.0 0.0 409.149 1.0 temp/specs_ms.mgf365 1.0 Ginkgolide A 409.1493083479999 1+ CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 0.0 C20H24O9 FPUXKXIZEIDQKW-UHFFFAOYSA-N FPUXKXIZEIDQKW Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-17f752a7e7eb4916930e974a7d392f61
366 1 839.273 1 839.273 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-53f239a7f8e04b0e90ead1a4f0623846 366.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 775879.0 0.0 0.0 11.0 0.0 839.273 1.0 temp/specs_ms.mgf366 1.0 Ginkgolide A 839.2732826959998 1+ CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 0.0 C20H24O9 FPUXKXIZEIDQKW-UHFFFAOYSA-N FPUXKXIZEIDQKW Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-53f239a7f8e04b0e90ead1a4f0623846
367 1 431.131 1 431.131 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-61140b5702f34187a681f3708f22b138 367.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 76663.9 0.0 0.0 9.0 0.0 431.131 1.0 temp/specs_ms.mgf367 1.0 Ginkgolide A 431.1312503479999 1+ CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 0.0 C20H24O9 FPUXKXIZEIDQKW-UHFFFAOYSA-N FPUXKXIZEIDQKW Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61140b5702f34187a681f3708f22b138
368 1 447.105 1 447.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c17cd225be0741d8a367bf0b9610b34f 368.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13157.7 0.0 0.0 9.0 0.0 447.105 1.0 temp/specs_ms.mgf368 1.0 Ginkgolide A 447.1051903479999 1+ CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3 0.0 C20H24O9 FPUXKXIZEIDQKW-UHFFFAOYSA-N FPUXKXIZEIDQKW Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Prezizaane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c17cd225be0741d8a367bf0b9610b34f
369 1 425.144 0 425.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 38 GNPS2-PRIVATE-8bafee8a85354294a2b6f001e5ca88a4 369.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.953684 398145.0 0.0 0.0 20.0 0.0 425.144 0.0 temp/specs_ms.mgf369 1.0 Ginkgolide B 425.14422296799984 0+ CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 0.0 C20H24O10 SQOJOAFXDQDRGF-UHFFFAOYSA-N SQOJOAFXDQDRGF Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8bafee8a85354294a2b6f001e5ca88a4
370 1 871.263 1 871.263 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-5449061a7876470f97ac89d5e8e02670 370.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 130322.0 0.0 0.0 13.0 0.0 871.263 1.0 temp/specs_ms.mgf370 1.0 Ginkgolide B 871.2631119359997 1+ CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 0.0 C20H24O10 SQOJOAFXDQDRGF-UHFFFAOYSA-N SQOJOAFXDQDRGF Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5449061a7876470f97ac89d5e8e02670
371 1 447.126 0 447.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-573b5f7b53bc414b800490420a581b85 371.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10234.6 0.0 0.0 7.0 0.0 447.126 0.0 temp/specs_ms.mgf371 1.0 Ginkgolide B 447.12616496799984 0+ CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3 0.0 C20H24O10 SQOJOAFXDQDRGF-UHFFFAOYSA-N SQOJOAFXDQDRGF Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-573b5f7b53bc414b800490420a581b85
372 1 441.139 1 441.139 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-44e93bc1173a45d1aedd514f4023a05a 372.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 167840.0 0.0 0.0 25.0 0.0 441.139 1.0 temp/specs_ms.mgf372 1.0 Ginkgolide C 441.1391375879999 1+ CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3 0.0 C20H24O11 AMOGMTLMADGEOQ-UHFFFAOYSA-N AMOGMTLMADGEOQ Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-44e93bc1173a45d1aedd514f4023a05a
373 1 903.253 1 903.253 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-0272148e57be455cba57c2e19d1585b4 373.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 113356.0 0.0 0.0 20.0 0.0 903.253 1.0 temp/specs_ms.mgf373 1.0 Ginkgolide C 903.252941176 1+ CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3 0.0 C20H24O11 AMOGMTLMADGEOQ-UHFFFAOYSA-N AMOGMTLMADGEOQ Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0272148e57be455cba57c2e19d1585b4
374 1 463.121 1 463.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-88f1b4cb74e045b5b775ebf85407aea7 374.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 32359.3 0.0 0.0 16.0 0.0 463.121 1.0 temp/specs_ms.mgf374 1.0 Ginkgolide C 463.12107958799993 1+ CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3 0.0 C20H24O11 AMOGMTLMADGEOQ-UHFFFAOYSA-N AMOGMTLMADGEOQ Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-88f1b4cb74e045b5b775ebf85407aea7
375 1 479.095 1 479.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e4b53755a70b4e16a8b575e6915e1e39 375.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 19537.8 0.0 0.0 11.0 0.0 479.095 1.0 temp/specs_ms.mgf375 1.0 Ginkgolide C 479.095019588 1+ CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C43C(C5O)C(C)(C)C)C12O InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3 0.0 C20H24O11 AMOGMTLMADGEOQ-UHFFFAOYSA-N AMOGMTLMADGEOQ Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Picrotoxane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e4b53755a70b4e16a8b575e6915e1e39
376 1 597.181 1 597.181 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 66 GNPS2-PRIVATE-6ef71286c81e49e581cd85469e627c16 376.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1436380.0 0.0 0.0 27.0 0.0 597.181 1.0 temp/specs_ms.mgf376 1.0 Eriocitrin 597.1813963239999 1+ [H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1 InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1 0.0 C27H32O15 AZXIAVOSESIQNG-SCXABSQUSA-N AZXIAVOSESIQNG Benzenoids Naphthalenes Phenylnaphthalenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6ef71286c81e49e581cd85469e627c16
377 1 619.163 1 619.163 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 58 GNPS2-PRIVATE-3a48e916970c4113b65dae0f7dd2b630 377.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 63047.6 0.0 0.0 23.0 0.0 619.163 1.0 temp/specs_ms.mgf377 1.0 Eriocitrin 619.1633383239999 1+ [H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1 InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1 0.0 C27H32O15 AZXIAVOSESIQNG-SCXABSQUSA-N AZXIAVOSESIQNG Benzenoids Naphthalenes Phenylnaphthalenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3a48e916970c4113b65dae0f7dd2b630
378 1 635.137 1 635.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 131 GNPS2-PRIVATE-fa2c1e2d5eb64d5184ad6d070842ee11 378.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27733.1 0.0 0.0 24.0 0.0 635.137 1.0 temp/specs_ms.mgf378 1.0 Eriocitrin 635.1372783239999 1+ [H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1 InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1 0.0 C27H32O15 AZXIAVOSESIQNG-SCXABSQUSA-N AZXIAVOSESIQNG Benzenoids Naphthalenes Phenylnaphthalenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fa2c1e2d5eb64d5184ad6d070842ee11
379 1 295.189 1 295.189 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-77fb55fa118b4051a4b11683a58ef611 379.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 29679.7 0.0 0.0 14.0 0.0 295.189 1.0 temp/specs_ms.mgf379 1.0 Tetramethylpyrazine 295.189314768 1+ CC1=NC(C)=C(C)N=C1C InChI=1S/C8H12N2/c1-5-6(2)10-8(4)7(3)9-5/h1-4H3 0.0 C8H12N2 FINHMKGKINIASC-UHFFFAOYSA-N FINHMKGKINIASC Organoheterocyclic compounds Diazines Pyrazines Tetramate alkaloids|Peptide alkaloids Pyrazine and Piperazine alkaloids Alkaloids|Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-77fb55fa118b4051a4b11683a58ef611
380 1 265.118 1 265.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 102 GNPS2-PRIVATE-7ea8ada26bfe48b899e91b76d13a7630 380.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17275800.0 0.0 0.0 11.0 0.0 265.118 1.0 temp/specs_ms.mgf380 1.0 Phenylacetylglutamine 265.118282992 1+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 0.0 C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7ea8ada26bfe48b899e91b76d13a7630
381 1 247.107 0 247.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 102 GNPS2-PRIVATE-c0408dadb258485a98e6d75f681dbcf3 381.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 156714.0 0.0 0.0 8.0 0.0 247.107 0.0 temp/specs_ms.mgf381 1.0 Phenylacetylglutamine 247.107166992 0+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 0.0 C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c0408dadb258485a98e6d75f681dbcf3
382 1 551.211 1 551.211 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-74bbc0807d834f198d2675ecd7b66be5 382.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 104084.0 0.0 0.0 15.0 0.0 551.211 1.0 temp/specs_ms.mgf382 1.0 Phenylacetylglutamine 551.211231984 1+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 0.0 C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-74bbc0807d834f198d2675ecd7b66be5
383 1 287.1 1 287.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 9 GNPS2-PRIVATE-108bf74337244fdda264d4be4eb906c7 383.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.988802 299990.0 0.0 0.0 12.0 0.0 287.1 1.0 temp/specs_ms.mgf383 1.0 Phenylacetylglutamine 287.100224992 1+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 0.0 C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-108bf74337244fdda264d4be4eb906c7
384 1 529.229 1 529.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ce43dd8dcdcf4303ae76d40f7423b915 384.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20164.3 0.0 0.0 11.0 0.0 529.229 1.0 temp/specs_ms.mgf384 1.0 Phenylacetylglutamine 529.229289984 1+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 0.0 C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ce43dd8dcdcf4303ae76d40f7423b915
385 1 303.074 1 303.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2d71efa31d5d403fa45dce4454bdfd4e 385.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 25795.2 0.0 0.0 12.0 0.0 303.074 1.0 temp/specs_ms.mgf385 1.0 Phenylacetylglutamine 303.074164992 1+ NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1 0.0 C13H16N2O4 JFLIEFSWGNOPJJ-JTQLQIEISA-N JFLIEFSWGNOPJJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2d71efa31d5d403fa45dce4454bdfd4e
386 1 300.063 0 300.063 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 137 GNPS2-PRIVATE-499cc85fdfba46aea3daa4d502b7afee 386.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.937981 141208.0 0.0 0.0 11.0 0.0 300.063 0.0 temp/specs_ms.mgf386 1.0 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one 300.063388104 0+ COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 0.0 C16H12O6 IHFBPDAQLQOCBX-UHFFFAOYSA-N IHFBPDAQLQOCBX Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-499cc85fdfba46aea3daa4d502b7afee
387 1 301.071 1 301.071 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 137 GNPS2-PRIVATE-a55d1c560e924ceb91f2f4a8e5457fdc 387.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.934657 53720.3 0.0 0.0 9.0 0.0 301.071 1.0 temp/specs_ms.mgf387 1.0 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one 301.070664104 1+ COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3 0.0 C16H12O6 IHFBPDAQLQOCBX-UHFFFAOYSA-N IHFBPDAQLQOCBX Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a55d1c560e924ceb91f2f4a8e5457fdc
388 1 302.043 0 302.043 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 88 GNPS2-PRIVATE-a31a1a8c001547c9adae3e07029b57ff 388.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.961701 61852.6 0.0 0.0 14.0 0.0 302.043 0.0 temp/specs_ms.mgf388 1.0 Quercetin 302.04265266 0+ OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 0.0 C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a31a1a8c001547c9adae3e07029b57ff
389 1 303.05 1 303.05 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 88 GNPS2-PRIVATE-f23baa5c77fe409db44301d86dc8d0c0 389.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.982644 247967.0 0.0 0.0 15.0 0.0 303.05 1.0 temp/specs_ms.mgf389 1.0 Quercetin 303.04992866 1+ OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1 InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H 0.0 C15H10O7 REFJWTPEDVJJIY-UHFFFAOYSA-N REFJWTPEDVJJIY Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f23baa5c77fe409db44301d86dc8d0c0
390 1 307.081 1 307.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-281d9f2888514b318f5dd6c8d81f9dd0 390.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 175864.0 0.0 0.0 14.0 0.0 307.081 1.0 temp/specs_ms.mgf390 1.0 (+)-Gallocatechin 307.081228788 1+ O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 0.0 C15H14O7 XMOCLSLCDHWDHP-SWLSCSKDSA-N XMOCLSLCDHWDHP Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-281d9f2888514b318f5dd6c8d81f9dd0
391 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-bacd737cf44e43e79453621bb07cd5c3 391.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.952708 19185.1 0.0 0.0 11.0 0.0 271.06 1.0 temp/specs_ms.mgf391 1.0 (+)-Gallocatechin 271.060088788 1+ O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1 InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1 0.0 C15H14O7 XMOCLSLCDHWDHP-SWLSCSKDSA-N XMOCLSLCDHWDHP Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bacd737cf44e43e79453621bb07cd5c3
392 1 374.1 0 374.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 156 GNPS2-PRIVATE-13f688822a9d40b094f97d4eb99b6383 392.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.84283 3525250.0 0.0 0.0 15.0 0.0 374.1 0.0 temp/specs_ms.mgf392 1.0 Casticin 374.100167536 0+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 0.0 C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-13f688822a9d40b094f97d4eb99b6383
393 1 375.107 1 375.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 156 GNPS2-PRIVATE-766b6422be4c45f9b7984e50e2e6df15 393.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.83153 1394730.0 0.0 0.0 9.0 0.0 375.107 1.0 temp/specs_ms.mgf393 1.0 Casticin 375.107443536 1+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 0.0 C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-766b6422be4c45f9b7984e50e2e6df15
394 1 771.19 1 771.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f8c39ec7549e4742963240b34b2b4359 394.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1391770.0 0.0 0.0 13.0 0.0 771.19 1.0 temp/specs_ms.mgf394 1.0 Casticin 771.189553072 1+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 0.0 C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f8c39ec7549e4742963240b34b2b4359
395 1 397.089 1 397.089 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-9fc951c7178a483294f51a3a7346bf15 395.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 16431.5 0.0 0.0 14.0 0.0 397.089 1.0 temp/specs_ms.mgf395 1.0 Casticin 397.089385536 1+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 0.0 C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9fc951c7178a483294f51a3a7346bf15
396 1 413.063 1 413.063 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f16f9a154a06417da48792c1a6aa93c0 396.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 6521.2 0.0 0.0 18.0 0.0 413.063 1.0 temp/specs_ms.mgf396 1.0 Casticin 413.063325536 1+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 0.0 C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f16f9a154a06417da48792c1a6aa93c0
397 1 787.164 1 787.164 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-324c280885c64e11ac1ac6d1df34cc98 397.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21964.6 0.0 0.0 16.0 0.0 787.164 1.0 temp/specs_ms.mgf397 1.0 Casticin 787.1634930719999 1+ COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1 InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3 0.0 C19H18O8 PJQLSMYMOKWUJG-UHFFFAOYSA-N PJQLSMYMOKWUJG Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-324c280885c64e11ac1ac6d1df34cc98
398 1 451.284 1 451.284 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-e68569f79a9a4ac3a4959821ee564703 398.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1485250.0 0.0 0.0 18.0 0.0 451.284 1.0 temp/specs_ms.mgf398 1.0 Celastrol 451.2842856959999 1+ [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 0.0 C29H38O4 KQJSQWZMSAGSHN-JJWQIEBTSA-N KQJSQWZMSAGSHN Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e68569f79a9a4ac3a4959821ee564703
399 1 923.543 1 923.543 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-58e36870e1f443f5995f079169939f9d 399.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 707269.0 0.0 0.0 22.0 0.0 923.543 1.0 temp/specs_ms.mgf399 1.0 Celastrol 923.543237392 1+ [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 0.0 C29H38O4 KQJSQWZMSAGSHN-JJWQIEBTSA-N KQJSQWZMSAGSHN Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-58e36870e1f443f5995f079169939f9d
400 1 473.266 1 473.266 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-7ca4b6be7fdb488382b93a1d35b84fe8 400.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 56108.5 0.0 0.0 13.0 0.0 473.266 1.0 temp/specs_ms.mgf400 1.0 Celastrol 473.26622769599993 1+ [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 0.0 C29H38O4 KQJSQWZMSAGSHN-JJWQIEBTSA-N KQJSQWZMSAGSHN Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7ca4b6be7fdb488382b93a1d35b84fe8
401 1 901.561 1 901.561 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-dee5cb3b5c6f49639097cce50c917aaa 401.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 771409.0 0.0 0.0 20.0 0.0 901.561 1.0 temp/specs_ms.mgf401 1.0 Celastrol 901.561295392 1+ [H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1 0.0 C29H38O4 KQJSQWZMSAGSHN-JJWQIEBTSA-N KQJSQWZMSAGSHN Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dee5cb3b5c6f49639097cce50c917aaa
402 1 597.394 1 597.394 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f7b6c21df4b3482a814d2b9caa5e03dd 402.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 37986.9 0.0 0.0 15.0 0.0 597.394 1.0 temp/specs_ms.mgf402 1.0 Astaxanthin 597.3938361439999 1+ C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 0.0 C40H52O4 MQZIGYBFDRPAKN-UWFIBFSHSA-N MQZIGYBFDRPAKN Lipids and lipid-like molecules Prenol lipids Tetraterpenoids Carotenoids (C40) Carotenoids (C40, β-β) Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f7b6c21df4b3482a814d2b9caa5e03dd
403 1 610.19 0 610.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-89d9bf1a8fd54aeaa6e8a1be9c221dd8 403.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 194022.0 0.0 0.0 26.0 0.0 610.19 0.0 temp/specs_ms.mgf403 1.0 Hesperidine 610.1897703879999 0+ COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1 0.0 C28H34O15 QUQPHWDTPGMPEX-UNZJSITISA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-89d9bf1a8fd54aeaa6e8a1be9c221dd8
404 1 611.197 1 611.197 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 66 GNPS2-PRIVATE-8c4537ec2cac47d6a8cd404ef550db54 404.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 107776.0 0.0 0.0 30.0 0.0 611.197 1.0 temp/specs_ms.mgf404 1.0 Hesperidine 611.197046388 1+ COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1 0.0 C28H34O15 QUQPHWDTPGMPEX-UNZJSITISA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8c4537ec2cac47d6a8cd404ef550db54
405 1 633.179 1 633.179 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 58 GNPS2-PRIVATE-1bec4eb5117344c6950264fe6c2dbb84 405.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36770.8 0.0 0.0 11.0 0.0 633.179 1.0 temp/specs_ms.mgf405 1.0 Hesperidine 633.178988388 1+ COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1 0.0 C28H34O15 QUQPHWDTPGMPEX-UNZJSITISA-N QUQPHWDTPGMPEX Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1bec4eb5117344c6950264fe6c2dbb84
406 1 625.213 1 625.213 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b10dd8d12472490bacaa51dcd815bd06 406.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 62973.3 0.0 0.0 13.0 0.0 625.213 1.0 temp/specs_ms.mgf406 1.0 Acteoside 625.212696452 1+ CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+ 0.0 C29H36O15 FBSKJMQYURKNSU-QPJJXVBHSA-N FBSKJMQYURKNSU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylethanoids (C6-C2)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b10dd8d12472490bacaa51dcd815bd06
407 1 647.195 1 647.195 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-8980b414fda7456589d90d12759298b1 407.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 34275.7 0.0 0.0 9.0 0.0 647.195 1.0 temp/specs_ms.mgf407 1.0 Acteoside 647.194638452 1+ CC1OC(OC2C(O)C(OCCC3=CC(O)=C(O)C=C3)OC(CO)C2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)C(O)C(O)C1O InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+ 0.0 C29H36O15 FBSKJMQYURKNSU-QPJJXVBHSA-N FBSKJMQYURKNSU Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylethanoids (C6-C2)|Phenylpropanoids (C6-C3) Cinnamic acids and derivatives|Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8980b414fda7456589d90d12759298b1
408 1 232.121 0 232.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 4 GNPS2-PRIVATE-3ef17e25e3dd49309a2d09ccfb9104d4 408.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996615 3081200.0 0.0 0.0 6.0 0.0 232.121 0.0 temp/specs_ms.mgf408 1.0 Melatonin 232.121177752 0+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) 0.0 C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3ef17e25e3dd49309a2d09ccfb9104d4
409 1 233.128 1 233.128 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 4 GNPS2-PRIVATE-88adea2234ef4c928c20d82d5e834743 409.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10033300.0 0.0 0.0 11.0 0.0 233.128 1.0 temp/specs_ms.mgf409 1.0 Melatonin 233.128453752 1+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) 0.0 C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-88adea2234ef4c928c20d82d5e834743
410 1 487.232 1 487.232 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-d68966f0d2c641f6a9b8dfdd10bfff30 410.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 93606.0 0.0 0.0 13.0 0.0 487.232 1.0 temp/specs_ms.mgf410 1.0 Melatonin 487.231573504 1+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) 0.0 C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d68966f0d2c641f6a9b8dfdd10bfff30
411 1 255.11 1 255.11 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3c40b0568b4d4a07af04b5d13e3d13b7 411.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 24940.3 0.0 0.0 10.0 0.0 255.11 1.0 temp/specs_ms.mgf411 1.0 Melatonin 255.110395752 1+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) 0.0 C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3c40b0568b4d4a07af04b5d13e3d13b7
412 1 465.25 1 465.25 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 4 GNPS2-PRIVATE-3275da0ec74f470e9d1c3ac43c01d368 412.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 439692.0 0.0 0.0 17.0 0.0 465.25 1.0 temp/specs_ms.mgf412 1.0 Melatonin 465.249631504 1+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) 0.0 C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3275da0ec74f470e9d1c3ac43c01d368
413 1 271.084 1 271.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-8317d3d9192e45f194f767e5b0131dc6 413.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21441.2 0.0 0.0 12.0 0.0 271.084 1.0 temp/specs_ms.mgf413 1.0 Melatonin 271.084335752 1+ COC1=CC2=C(NC=C2CCNC(C)=O)C=C1 InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) 0.0 C13H16N2O2 DRLFMBDRBRZALE-UHFFFAOYSA-N DRLFMBDRBRZALE Organoheterocyclic compounds Indoles and derivatives Indoles Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8317d3d9192e45f194f767e5b0131dc6
414 1 255.157 1 255.157 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 110 GNPS2-PRIVATE-c9eefc115abf44e397dbf080570c30a3 414.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 52593.8 0.0 0.0 13.0 0.0 255.157 1.0 temp/specs_ms.mgf414 1.0 2-Ethylbutyric Acid 255.156677248 1+ CCC(CC)C(O)=O InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8) 0.0 C6H12O2 OXQGTIUCKGYOAA-UHFFFAOYSA-N OXQGTIUCKGYOAA Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c9eefc115abf44e397dbf080570c30a3
415 1 103.038 1 103.038 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-b2b929e656b5479cbc5ffb0705e4aca5 415.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994669 681933.0 0.0 0.0 5.0 0.0 103.038 1.0 temp/specs_ms.mgf415 1.0 2,4-Dihydroxybutanoic acid 103.038418736 1+ OCCC(O)C(O)=O InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) 0.0 C4H8O4 UFYGCFHQAXXBCF-UHFFFAOYSA-N UFYGCFHQAXXBCF Organic acids and derivatives Hydroxy acids and derivatives Short-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b2b929e656b5479cbc5ffb0705e4aca5
416 1 143.031 0 143.031 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 94 GNPS2-PRIVATE-feae9f1bda8e4568ba96dd84a866a423 416.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.9668 47166.0 0.0 0.0 8.0 0.0 143.031 0.0 temp/specs_ms.mgf416 1.0 2,4-Dihydroxybutanoic acid 143.031476736 0+ OCCC(O)C(O)=O InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8) 0.0 C4H8O4 UFYGCFHQAXXBCF-UHFFFAOYSA-N UFYGCFHQAXXBCF Organic acids and derivatives Hydroxy acids and derivatives Short-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-feae9f1bda8e4568ba96dd84a866a423
417 1 138.091 1 138.091 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-0a6addbc2a8b4e638e4621bd311b8539 417.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997521 1404940.0 0.0 0.0 7.0 0.0 138.091 1.0 temp/specs_ms.mgf417 1.0 2-Hydroxyphenethylamine 138.091339972 1+ NCC(O)C1=CC=CC=C1 InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 0.0 C8H11NO ULSIYEODSMZIPX-UHFFFAOYSA-N ULSIYEODSMZIPX Organic nitrogen compounds Organonitrogen compounds Amines Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0a6addbc2a8b4e638e4621bd311b8539
418 1 120.08 1 120.08 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 78 GNPS2-PRIVATE-dab8369a23c644eaa79eabf38c4d6844 418.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.985775 2108840.0 0.0 0.0 4.0 0.0 120.08 1.0 temp/specs_ms.mgf418 1.0 2-Hydroxyphenethylamine 120.080223972 1+ NCC(O)C1=CC=CC=C1 InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2 0.0 C8H11NO ULSIYEODSMZIPX-UHFFFAOYSA-N ULSIYEODSMZIPX Organic nitrogen compounds Organonitrogen compounds Amines Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dab8369a23c644eaa79eabf38c4d6844
419 1 187.058 0 187.058 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 61 GNPS2-PRIVATE-bbad97e60d42457ab3ee2e83b96278f5 419.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.989344 50217.2 0.0 0.0 8.0 0.0 187.058 0.0 temp/specs_ms.mgf419 1.0 1,5-Anhydrosorbitol 187.057691484 0+ OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1 0.0 C6H12O5 MPCAJMNYNOGXPB-SLPGGIOYSA-N MPCAJMNYNOGXPB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bbad97e60d42457ab3ee2e83b96278f5
420 1 178.053 1 178.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 36 GNPS2-PRIVATE-a6da226485d745679ae12df2a7f20ad3 420.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2534870.0 0.0 0.0 8.0 0.0 178.053 1.0 temp/specs_ms.mgf420 1.0 (R)C(S)S-Alliin 178.053240212 1+ NC(CS(=O)CC=C)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) 0.0 C6H11NO3S XUHLIQGRKRUKPH-UHFFFAOYSA-N XUHLIQGRKRUKPH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a6da226485d745679ae12df2a7f20ad3
421 1 377.081 1 377.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 36 GNPS2-PRIVATE-1edceaad0be9403ea126d5d44394cf63 421.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 72551.1 0.0 0.0 14.0 0.0 377.081 1.0 temp/specs_ms.mgf421 1.0 (R)C(S)S-Alliin 377.081146424 1+ NC(CS(=O)CC=C)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) 0.0 C6H11NO3S XUHLIQGRKRUKPH-UHFFFAOYSA-N XUHLIQGRKRUKPH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1edceaad0be9403ea126d5d44394cf63
422 1 200.035 0 200.035 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 36 GNPS2-PRIVATE-fe5b372e73b14feaac14e17618d862e1 422.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 385025.0 0.0 0.0 10.0 0.0 200.035 0.0 temp/specs_ms.mgf422 1.0 (R)C(S)S-Alliin 200.035182212 0+ NC(CS(=O)CC=C)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) 0.0 C6H11NO3S XUHLIQGRKRUKPH-UHFFFAOYSA-N XUHLIQGRKRUKPH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fe5b372e73b14feaac14e17618d862e1
423 1 355.099 1 355.099 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 36 GNPS2-PRIVATE-63d0264b65644ca7a370efe6b7bfe0ea 423.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 30482.9 0.0 0.0 8.0 0.0 355.099 1.0 temp/specs_ms.mgf423 1.0 (R)C(S)S-Alliin 355.099204424 1+ NC(CS(=O)CC=C)C(O)=O InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9) 0.0 C6H11NO3S XUHLIQGRKRUKPH-UHFFFAOYSA-N XUHLIQGRKRUKPH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-63d0264b65644ca7a370efe6b7bfe0ea
424 1 232.118 1 232.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 29 GNPS2-PRIVATE-c2cd46af5ce24c79ba62c73aee9ab06a 424.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1040810.0 0.0 0.0 12.0 0.0 232.118 1.0 temp/specs_ms.mgf424 1.0 Suberylglycine 232.117948644 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) 0.0 C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c2cd46af5ce24c79ba62c73aee9ab06a
425 1 214.107 1 214.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 29 GNPS2-PRIVATE-a9309aa03b3440f198a17395f69c5d9e 425.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996495 4374890.0 0.0 0.0 11.0 0.0 214.107 1.0 temp/specs_ms.mgf425 1.0 Suberylglycine 214.106832644 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) 0.0 C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a9309aa03b3440f198a17395f69c5d9e
426 1 485.211 1 485.211 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6f858232932543b8b6ee200fa0b6c832 426.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 204945.0 0.0 0.0 12.0 0.0 485.211 1.0 temp/specs_ms.mgf426 1.0 Suberylglycine 485.210563288 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) 0.0 C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6f858232932543b8b6ee200fa0b6c832
427 1 254.1 1 254.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-be04d8009c6f4e16b2e74fa86e5e56f9 427.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 53509.3 0.0 0.0 12.0 0.0 254.1 1.0 temp/specs_ms.mgf427 1.0 Suberylglycine 254.099890644 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) 0.0 C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-be04d8009c6f4e16b2e74fa86e5e56f9
428 1 196.097 1 196.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 29 GNPS2-PRIVATE-13ba7ce633724ec3a3f3f13d1c328551 428.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 94839.4 0.0 0.0 10.0 0.0 196.097 1.0 temp/specs_ms.mgf428 1.0 Suberylglycine 196.096808644 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) 0.0 C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-13ba7ce633724ec3a3f3f13d1c328551
429 1 463.229 1 463.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6a5068c8057040cf8335d5a1321aef15 429.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20657.6 0.0 0.0 12.0 0.0 463.229 1.0 temp/specs_ms.mgf429 1.0 Suberylglycine 463.228621288 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) 0.0 C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6a5068c8057040cf8335d5a1321aef15
430 1 270.074 1 270.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 168 GNPS2-PRIVATE-3310c80cf02d49ed9f79dc94cbc0de16 430.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 59424.2 0.0 0.0 14.0 0.0 270.074 1.0 temp/specs_ms.mgf430 1.0 Suberylglycine 270.073830644 1+ OC(=O)CCCCCCC(=O)NCC(O)=O InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16) 0.0 C10H17NO5 HXATVKDSYDWTCX-UHFFFAOYSA-N HXATVKDSYDWTCX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3310c80cf02d49ed9f79dc94cbc0de16
431 1 360.042 1 360.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6ac2bd14680a4a0492599c3010b1674b 431.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 55194.5 0.0 0.0 14.0 0.0 360.042 1.0 temp/specs_ms.mgf431 1.0 Sinigrin 360.0417491239999 1+ OC[C@H]1O[C@@H](S\C(=N\OS(O)(=O)=O)CC=C)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C10H17NO9S2/c1-2-3-6(11-20-22(16,17)18)21-10-9(15)8(14)7(13)5(4-12)19-10/h2,5,7-10,12-15H,1,3-4H2,(H,16,17,18)/b11-6+/t5-,7-,8+,9-,10+/m1/s1 0.0 C10H17NO9S2 PHZOWSSBXJXFOR-PTGZALFTSA-N PHZOWSSBXJXFOR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Amino acid glycosides Glucosinolates Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6ac2bd14680a4a0492599c3010b1674b
432 1 156.99 1 156.99 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 139 GNPS2-PRIVATE-c6f8e9e28fda4383a68edadc3f9a9ef0 432.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 35527.4 0.0 0.0 10.0 0.0 156.99 1.0 temp/specs_ms.mgf432 1.0 2-Methylmalonic acid 156.989766672 1+ CC(C(O)=O)C(O)=O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) 0.0 C4H6O4 ZIYVHBGGAOATLY-UHFFFAOYSA-N ZIYVHBGGAOATLY Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6f8e9e28fda4383a68edadc3f9a9ef0
433 1 124.039 1 124.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ad2f639d6c9a438b9e84829008ec187b 433.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.966223 23604.9 0.0 0.0 6.0 0.0 124.039 1.0 temp/specs_ms.mgf433 1.0 2-Picolinic acid 124.0393044 1+ OC(=O)C1=CC=CC=N1 InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9) 0.0 C6H5NO2 SIOXPEMLGUPBBT-UHFFFAOYSA-N SIOXPEMLGUPBBT Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ad2f639d6c9a438b9e84829008ec187b
434 1 129.066 1 129.066 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 16 GNPS2-PRIVATE-65ad2214da514e32ad4e3d474c7abf96 434.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4739810.0 0.0 0.0 6.0 0.0 129.066 1.0 temp/specs_ms.mgf434 1.0 Dihydrothymine 129.065853496 1+ CC1CNC(=O)NC1=O InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9) 0.0 C5H8N2O2 NBAKTGXDIBVZOO-UHFFFAOYSA-N NBAKTGXDIBVZOO Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-65ad2214da514e32ad4e3d474c7abf96
435 1 139.039 1 139.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-87e4f32e08194a62b8d04ef1c0676162 435.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99127 1708380.0 0.0 0.0 4.0 0.0 139.039 1.0 temp/specs_ms.mgf435 1.0 3,4-Dihydroxybenzaldehyde 139.038970052 1+ OC1=CC=C(C=O)C=C1O InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H 0.0 C7H6O3 IBGBGRVKPALMCQ-UHFFFAOYSA-N IBGBGRVKPALMCQ Organic oxygen compounds Organooxygen compounds Carbonyl compounds Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-87e4f32e08194a62b8d04ef1c0676162
436 1 177.016 0 177.016 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2ccc5b2dc4784b5f9d23f4f7edf32ba7 436.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17123.7 0.0 0.0 10.0 0.0 177.016 0.0 temp/specs_ms.mgf436 1.0 3,5-Dihydroxybenzoic acid 177.015826672 0+ OC(=O)C1=CC(O)=CC(O)=C1 InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) 0.0 C7H6O4 UYEMGAFJOZZIFP-UHFFFAOYSA-N UYEMGAFJOZZIFP Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2ccc5b2dc4784b5f9d23f4f7edf32ba7
437 1 163.039 1 163.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1759bfefd30d4eab88dbb6ac82e6002d 437.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14248.9 0.0 0.0 7.0 0.0 163.039 1.0 temp/specs_ms.mgf437 1.0 3-(3,4-Dihydroxyphenyl)lactic acid 163.03895942 1+ OC(CC1=CC(O)=C(O)C=C1)C(O)=O InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14) 0.0 C9H10O5 PAFLSMZLRSPALU-UHFFFAOYSA-N PAFLSMZLRSPALU Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1759bfefd30d4eab88dbb6ac82e6002d
438 1 238.084 0 238.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 86 GNPS2-PRIVATE-81f72c622c06469bafb4b78bdb10dc3e 438.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.927776 106842.0 0.0 0.0 12.0 0.0 238.084 0.0 temp/specs_ms.mgf438 1.0 3,4,5-Trimethoxycinnamic acid 238.084123548 0+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 0.0 C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-81f72c622c06469bafb4b78bdb10dc3e
439 1 239.091 1 239.091 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 86 GNPS2-PRIVATE-ce68ea7483014c42a43a80830605262a 439.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 406740.0 0.0 0.0 12.0 0.0 239.091 1.0 temp/specs_ms.mgf439 1.0 3,4,5-Trimethoxycinnamic acid 239.091399548 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 0.0 C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ce68ea7483014c42a43a80830605262a
440 1 221.08 1 221.08 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-dcafaec6d9bd468daa80048ca562afb2 440.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.888591 533308.0 0.0 0.0 4.0 0.0 221.08 1.0 temp/specs_ms.mgf440 1.0 3,4,5-Trimethoxycinnamic acid 221.080283548 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1OC InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+ 0.0 C12H14O5 YTFVRYKNXDADBI-SNAWJCMRSA-N YTFVRYKNXDADBI Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dcafaec6d9bd468daa80048ca562afb2
441 1 104.071 1 104.071 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-bb1cb457451e44f3b31de9bff291f661 441.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.955697 234993.0 0.0 0.0 4.0 0.0 104.071 1.0 temp/specs_ms.mgf441 1.0 3-Aminoisobutanoic acid 104.070604528 1+ CC(CN)C(O)=O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) 0.0 C4H9NO2 QCHPKSFMDHPSNR-UHFFFAOYSA-N QCHPKSFMDHPSNR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bb1cb457451e44f3b31de9bff291f661
442 1 126.053 1 126.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 46 GNPS2-PRIVATE-1e89b820a03143c398b805e2be19b4a0 442.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.887584 82479.4 0.0 0.0 4.0 0.0 126.053 1.0 temp/specs_ms.mgf442 1.0 3-Aminoisobutanoic acid 126.052546528 1+ CC(CN)C(O)=O InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7) 0.0 C4H9NO2 QCHPKSFMDHPSNR-UHFFFAOYSA-N QCHPKSFMDHPSNR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1e89b820a03143c398b805e2be19b4a0
443 1 152.047 1 152.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-83826189a2d44fc6a2d4b275c43c4fc2 443.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.968558 23356.8 0.0 0.0 7.0 0.0 152.047 1.0 temp/specs_ms.mgf443 1.0 4-hydroxy-3-methylbenzoic acid 152.047344116 1+ CC1=CC(=CC=C1O)C(O)=O InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) 0.0 C8H8O3 LTFHNKUKQYVHDX-UHFFFAOYSA-N LTFHNKUKQYVHDX Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-83826189a2d44fc6a2d4b275c43c4fc2
444 1 156.102 0 156.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2ee80508d4aa4ec18714d2299eb84f10 444.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.999157 13768600.0 0.0 0.0 8.0 0.0 156.102 0.0 temp/specs_ms.mgf444 1.0 Arecoline 156.101904656 0+ COC(=O)C1=CCCN(C)C1 InChI=1S/C8H13NO2/c1-9-5-3-4-7(6-9)8(10)11-2/h4H,3,5-6H2,1-2H3 0.0 C8H13NO2 HJJPJSXJAXAIPN-UHFFFAOYSA-N HJJPJSXJAXAIPN Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2ee80508d4aa4ec18714d2299eb84f10
445 1 159.04 0 159.04 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-80bfa0ef844448faa14a79b5d212c10f 445.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.969053 774506.0 0.0 0.0 7.0 0.0 159.04 0.0 temp/specs_ms.mgf445 1.0 4,5-Dihydroorotic acid 159.040032672 0+ OC(=O)C1CC(=O)NC(=O)N1 InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11) 0.0 C5H6N2O4 UFIVEPVSAGBUSI-UHFFFAOYSA-N UFIVEPVSAGBUSI Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-80bfa0ef844448faa14a79b5d212c10f
446 1 167.056 1 167.056 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 16 GNPS2-PRIVATE-6b3a3394a3404d4589db21c9d754883b 446.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.985723 622678.0 0.0 0.0 9.0 0.0 167.056 1.0 temp/specs_ms.mgf446 1.0 3-Methylxanthine 167.056351432 1+ CN1C2=C(NC=N2)C(=O)NC1=O InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) 0.0 C6H6N4O2 GMSNIKWWOQHZGF-UHFFFAOYSA-N GMSNIKWWOQHZGF Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b3a3394a3404d4589db21c9d754883b
447 1 189.038 0 189.038 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b4ba84dfeee84636b4892c4dea98d46f 447.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 9867.11 0.0 0.0 6.0 0.0 189.038 0.0 temp/specs_ms.mgf447 1.0 3-Methylxanthine 189.038293432 0+ CN1C2=C(NC=N2)C(=O)NC1=O InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) 0.0 C6H6N4O2 GMSNIKWWOQHZGF-UHFFFAOYSA-N GMSNIKWWOQHZGF Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b4ba84dfeee84636b4892c4dea98d46f
448 1 333.105 1 333.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-30aed93ef6e94ffe89b22ad6282f803b 448.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 78020.1 0.0 0.0 14.0 0.0 333.105 1.0 temp/specs_ms.mgf448 1.0 3-Methylxanthine 333.105426864 1+ CN1C2=C(NC=N2)C(=O)NC1=O InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) 0.0 C6H6N4O2 GMSNIKWWOQHZGF-UHFFFAOYSA-N GMSNIKWWOQHZGF Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-30aed93ef6e94ffe89b22ad6282f803b
449 1 168.042 0 168.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3462b1df93e5456e842fa00ac3cb9842 449.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 9931.95 0.0 0.0 6.0 0.0 168.042 0.0 temp/specs_ms.mgf449 1.0 5-Methoxysalicylic acid 168.042258736 0+ COC1=CC(C(O)=O)=C(O)C=C1 InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) 0.0 C8H8O4 IZZIWIAOVZOBLF-UHFFFAOYSA-N IZZIWIAOVZOBLF Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3462b1df93e5456e842fa00ac3cb9842
450 1 375.053 1 375.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-824d7441d43e4c56b302098a12b975ff 450.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 28664.0 0.0 0.0 12.0 0.0 375.053 1.0 temp/specs_ms.mgf450 1.0 D-Glucurono-6,3-lactone 375.053393952 1+ O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1 0.0 C6H8O6 OGLCQHRZUSEXNB-WHDMSYDLSA-N OGLCQHRZUSEXNB Organoheterocyclic compounds Furofurans Isosorbides Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-824d7441d43e4c56b302098a12b975ff
451 1 199.021 0 199.021 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 90 GNPS2-PRIVATE-0df0f99fdd0343999eb6579e5d8484ab 451.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 23856.3 0.0 0.0 7.0 0.0 199.021 0.0 temp/specs_ms.mgf451 1.0 D-Glucurono-6,3-lactone 199.021305976 0+ O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1 0.0 C6H8O6 OGLCQHRZUSEXNB-WHDMSYDLSA-N OGLCQHRZUSEXNB Organoheterocyclic compounds Furofurans Isosorbides Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0df0f99fdd0343999eb6579e5d8484ab
452 1 567.168 1 567.168 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-0a1e5512451543b6b02bfef690c7bc5f 452.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 57312.9 0.0 0.0 10.0 0.0 567.168 1.0 temp/specs_ms.mgf452 1.0 Arbutin 567.1684237040001 1+ OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 0.0 C12H16O7 BJRNKVDFDLYUGJ-UHFFFAOYSA-N BJRNKVDFDLYUGJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0a1e5512451543b6b02bfef690c7bc5f
453 1 295.079 1 295.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1db0499debd4407c9b1bb29664e3f609 453.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21009.0 0.0 0.0 11.0 0.0 295.079 1.0 temp/specs_ms.mgf453 1.0 Arbutin 295.07882085200004 1+ OCC1OC(OC2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2 0.0 C12H16O7 BJRNKVDFDLYUGJ-UHFFFAOYSA-N BJRNKVDFDLYUGJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1db0499debd4407c9b1bb29664e3f609
454 1 458.166 1 458.166 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 24 GNPS2-PRIVATE-785f63ca46fb432d8b09990a73f8b614 454.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 235837.0 0.0 0.0 18.0 0.0 458.166 1.0 temp/specs_ms.mgf454 1.0 Amygdalin 458.1656866839999 1+ OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 0.0 XUCIJNAGGSZNQT-UHFFFAOYSA-N XUCIJNAGGSZNQT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-785f63ca46fb432d8b09990a73f8b614
455 1 937.306 1 937.306 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-057b8b52d3794cdfbe77309d3212a574 455.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 598824.0 0.0 0.0 11.0 0.0 937.306 1.0 temp/specs_ms.mgf455 1.0 Amygdalin 937.3060393679998 1+ OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 0.0 XUCIJNAGGSZNQT-UHFFFAOYSA-N XUCIJNAGGSZNQT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-057b8b52d3794cdfbe77309d3212a574
456 1 480.148 1 480.148 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1fc4b5b57299491aa6b171f6fa348157 456.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 134659.0 0.0 0.0 24.0 0.0 480.148 1.0 temp/specs_ms.mgf456 1.0 Amygdalin 480.1476286839999 1+ OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 0.0 XUCIJNAGGSZNQT-UHFFFAOYSA-N XUCIJNAGGSZNQT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1fc4b5b57299491aa6b171f6fa348157
457 1 496.122 1 496.122 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a9ff5535ccda497d86ed9cc78254fda9 457.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21396.2 0.0 0.0 11.0 0.0 496.122 1.0 temp/specs_ms.mgf457 1.0 Amygdalin 496.1215686839999 1+ OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2 0.0 XUCIJNAGGSZNQT-UHFFFAOYSA-N XUCIJNAGGSZNQT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a9ff5535ccda497d86ed9cc78254fda9
458 1 197.154 1 197.154 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6890864418eb4e6a853e139d3b2fbb15 458.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 33312.1 0.0 0.0 6.0 0.0 197.154 1.0 temp/specs_ms.mgf458 1.0 Cyclohexanone 197.15360588 1+ O=C1CCCCC1 InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 0.0 C6H10O JHIVVAPYMSGYDF-UHFFFAOYSA-N JHIVVAPYMSGYDF Organic oxygen compounds Organooxygen compounds Carbonyl compounds mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6890864418eb4e6a853e139d3b2fbb15
459 1 279.157 0 279.157 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b15ad3b142434ee88e71af3a5bea36c6 459.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 64918.3 0.0 0.0 10.0 0.0 279.157 0.0 temp/specs_ms.mgf459 1.0 Cyclohexanecarboxylic Acid 279.156677248 0+ OC(=O)C1CCCCC1 InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) 0.0 C7H12O2 NZNMSOFKMUBTKW-UHFFFAOYSA-N NZNMSOFKMUBTKW Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acids Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b15ad3b142434ee88e71af3a5bea36c6
460 1 171.026 1 171.026 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 83 GNPS2-PRIVATE-c359420e0d7543e18d6298edfb990507 460.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.953302 42429.7 0.0 0.0 7.0 0.0 171.026 1.0 temp/specs_ms.mgf460 1.0 Citramalic acid 171.026391356 1+ CC(O)(CC(O)=O)C(O)=O InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9) 0.0 C5H8O5 XFTRTWQBIOMVPK-UHFFFAOYSA-N XFTRTWQBIOMVPK Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c359420e0d7543e18d6298edfb990507
461 1 160.097 1 160.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-5bfe698ce3c347d49df7e231f406f2fd 461.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.980397 1904760.0 0.0 0.0 6.0 0.0 160.097 1.0 temp/specs_ms.mgf461 1.0 Betonicine 160.096819276 1+ C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 0.0 MUNWAHDYFVYIKH-RITPCOANSA-N MUNWAHDYFVYIKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5bfe698ce3c347d49df7e231f406f2fd
462 1 341.168 1 341.168 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 143 GNPS2-PRIVATE-b702aadd06a14197a5d9679c296f4c06 462.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3973640.0 0.0 0.0 14.0 0.0 341.168 1.0 temp/specs_ms.mgf462 1.0 Betonicine 341.168304552 1+ C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 0.0 MUNWAHDYFVYIKH-RITPCOANSA-N MUNWAHDYFVYIKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b702aadd06a14197a5d9679c296f4c06
463 1 182.079 1 182.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-20aff6f7f8b7452db74e0af92f38d95e 463.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.957834 71293.2 0.0 0.0 7.0 0.0 182.079 1.0 temp/specs_ms.mgf463 1.0 Betonicine 182.078761276 1+ C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 0.0 MUNWAHDYFVYIKH-RITPCOANSA-N MUNWAHDYFVYIKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-20aff6f7f8b7452db74e0af92f38d95e
464 1 319.186 1 319.186 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 143 GNPS2-PRIVATE-a0859eadef634e8688032691f38b4618 464.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 7461180.0 0.0 0.0 14.0 0.0 319.186 1.0 temp/specs_ms.mgf464 1.0 Betonicine 319.186362552 1+ C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 0.0 MUNWAHDYFVYIKH-RITPCOANSA-N MUNWAHDYFVYIKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a0859eadef634e8688032691f38b4618
465 1 357.142 0 357.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-d5ad852bf1a04f40acc69cefc24d1605 465.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 108306.0 0.0 0.0 14.0 0.0 357.142 0.0 temp/specs_ms.mgf465 1.0 Betonicine 357.142244552 0+ C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1 0.0 MUNWAHDYFVYIKH-RITPCOANSA-N MUNWAHDYFVYIKH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d5ad852bf1a04f40acc69cefc24d1605
466 1 173.021 0 173.021 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3003a11fe86e488a9e36d91f01385989 466.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996159 509818.0 0.0 0.0 8.0 0.0 173.021 0.0 temp/specs_ms.mgf466 1.0 beta-Glycerophosphoric acid 173.020950638 0+ OCC(CO)OP(O)(O)=O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) 0.0 C3H9O6P DHCLVCXQIBBOPH-UHFFFAOYSA-N DHCLVCXQIBBOPH Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3003a11fe86e488a9e36d91f01385989
467 1 195.003 1 195.003 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-513176938b014644930d6102811b808a 467.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15528.1 0.0 0.0 9.0 0.0 195.003 1.0 temp/specs_ms.mgf467 1.0 beta-Glycerophosphoric acid 195.002892638 1+ OCC(CO)OP(O)(O)=O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) 0.0 C3H9O6P DHCLVCXQIBBOPH-UHFFFAOYSA-N DHCLVCXQIBBOPH Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-513176938b014644930d6102811b808a
468 1 345.035 1 345.035 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3fed12b92aed423d98164b3cfbd246ef 468.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 144201.0 0.0 0.0 10.0 0.0 345.035 1.0 temp/specs_ms.mgf468 1.0 beta-Glycerophosphoric acid 345.034625276 1+ OCC(CO)OP(O)(O)=O InChI=1S/C3H9O6P/c4-1-3(2-5)9-10(6,7)8/h3-5H,1-2H2,(H2,6,7,8) 0.0 C3H9O6P DHCLVCXQIBBOPH-UHFFFAOYSA-N DHCLVCXQIBBOPH Lipids and lipid-like molecules Glycerophospholipids Glycerophosphates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3fed12b92aed423d98164b3cfbd246ef
469 1 177.098 0 177.098 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 69 GNPS2-PRIVATE-535ac09078584d0e8a7bfa32a682d3ba 469.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994655 6590060.0 0.0 0.0 9.0 0.0 177.098 0.0 temp/specs_ms.mgf469 1.0 Canavanine 177.098216244 0+ N[C@@H](CCONC(N)=N)C(O)=O InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 0.0 C5H12N4O3 FSBIGDSBMBYOPN-VKHMYHEASA-N FSBIGDSBMBYOPN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-535ac09078584d0e8a7bfa32a682d3ba
470 1 159.087 0 159.087 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-62f1337da7e34174a3e7343703bc21fa 470.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 861998.0 0.0 0.0 8.0 0.0 159.087 0.0 temp/specs_ms.mgf470 1.0 Canavanine 159.087100244 0+ N[C@@H](CCONC(N)=N)C(O)=O InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 0.0 C5H12N4O3 FSBIGDSBMBYOPN-VKHMYHEASA-N FSBIGDSBMBYOPN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-62f1337da7e34174a3e7343703bc21fa
471 1 199.08 0 199.08 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 69 GNPS2-PRIVATE-fa994364c12a488ab26314cd35094d38 471.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.980075 148127.0 0.0 0.0 8.0 0.0 199.08 0.0 temp/specs_ms.mgf471 1.0 Canavanine 199.080158244 0+ N[C@@H](CCONC(N)=N)C(O)=O InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1 0.0 C5H12N4O3 FSBIGDSBMBYOPN-VKHMYHEASA-N FSBIGDSBMBYOPN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fa994364c12a488ab26314cd35094d38
472 1 457.17 2 229.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 125 GNPS2-PRIVATE-fa9965c26b50450081b612c128211232 472.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 665247.0 0.0 0.0 13.0 0.0 229.089 2.0 temp/specs_ms.mgf472 1.0 Ergothioneine 229.08849772 2+ C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 0.0 SSISHJJTAXXQAX-ZETCQYMHSA-N SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fa9965c26b50450081b612c128211232
473 1 230.096 1 230.096 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 125 GNPS2-PRIVATE-4b1a13d29f6b40118930c7da60b06876 473.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997524 746011.0 0.0 0.0 12.0 0.0 230.096 1.0 temp/specs_ms.mgf473 1.0 Ergothioneine 230.09577372 1+ C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 0.0 SSISHJJTAXXQAX-ZETCQYMHSA-N SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4b1a13d29f6b40118930c7da60b06876
474 1 481.166 1 481.166 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 125 GNPS2-PRIVATE-34863973f6304449b8a68eeb93193c44 474.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 130716.0 0.0 0.0 13.0 0.0 481.166 1.0 temp/specs_ms.mgf474 1.0 Ergothioneine 481.16621344 1+ C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 0.0 SSISHJJTAXXQAX-ZETCQYMHSA-N SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-34863973f6304449b8a68eeb93193c44
475 1 252.078 1 252.078 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 125 GNPS2-PRIVATE-20e8763e90964ec38f1483989ebb3d17 475.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 132629.0 0.0 0.0 16.0 0.0 252.078 1.0 temp/specs_ms.mgf475 1.0 Ergothioneine 252.07771572 1+ C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 0.0 SSISHJJTAXXQAX-ZETCQYMHSA-N SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-20e8763e90964ec38f1483989ebb3d17
476 1 459.184 1 459.184 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 125 GNPS2-PRIVATE-33dd6fa5617f4bfab68f3a1fbcdb59b5 476.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1717310.0 0.0 0.0 18.0 0.0 459.184 1.0 temp/specs_ms.mgf476 1.0 Ergothioneine 459.18427144 1+ C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1 0.0 SSISHJJTAXXQAX-ZETCQYMHSA-N SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-33dd6fa5617f4bfab68f3a1fbcdb59b5
477 1 253.093 1 253.093 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-46b25673bc984f5aa370b0b88b39efab 477.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 98634.0 0.0 0.0 8.0 0.0 253.093 1.0 temp/specs_ms.mgf477 1.0 Deoxyinosine 253.093130864 1+ OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 0.0 C10H12N4O4 VGONTNSXDCQUGY-RRKCRQDMSA-N VGONTNSXDCQUGY Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-46b25673bc984f5aa370b0b88b39efab
478 1 275.075 1 275.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-42eb25420b69440ca53de32147b624a7 478.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 37765.9 0.0 0.0 13.0 0.0 275.075 1.0 temp/specs_ms.mgf478 1.0 Deoxyinosine 275.075072864 1+ OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 0.0 C10H12N4O4 VGONTNSXDCQUGY-RRKCRQDMSA-N VGONTNSXDCQUGY Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-42eb25420b69440ca53de32147b624a7
479 1 217.072 1 217.072 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-7306e0f28f804fe08e510f3aeab62fb6 479.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36399.1 0.0 0.0 9.0 0.0 217.072 1.0 temp/specs_ms.mgf479 1.0 Deoxyinosine 217.071990864 1+ OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC2=O InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1 0.0 C10H12N4O4 VGONTNSXDCQUGY-RRKCRQDMSA-N VGONTNSXDCQUGY Nucleosides, nucleotides, and analogues Purine nucleosides Purine 2'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7306e0f28f804fe08e510f3aeab62fb6
480 1 163.039 1 163.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-84347fd5a9a14887830d60f51ac30466 480.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.953576 16171.3 0.0 0.0 8.0 0.0 163.039 1.0 temp/specs_ms.mgf480 1.0 3-Hydroxycoumarin 163.038970052 1+ OC1=CC2=CC=CC=C2OC1=O InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H 0.0 C9H6O3 MJKVTPMWOKAVMS-UHFFFAOYSA-N MJKVTPMWOKAVMS Phenylpropanoids and polyketides Coumarins and derivatives Hydroxycoumarins Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-84347fd5a9a14887830d60f51ac30466
481 1 110.037 0 110.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-23d6a89d1a5643bebcd7eb80ccb77e53 481.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.983786 279146.0 0.0 0.0 5.0 0.0 110.037 0.0 temp/specs_ms.mgf481 1.0 Hydroquinone 110.036779432 0+ OC1=CC=C(O)C=C1 InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H 0.0 C6H6O2 QIGBRXMKCJKVMJ-UHFFFAOYSA-N QIGBRXMKCJKVMJ Benzenoids Phenols Benzenediols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-23d6a89d1a5643bebcd7eb80ccb77e53
482 1 120.066 1 120.066 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-b38809a1241d4de3af0f46de0dddc640 482.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 29173700.0 0.0 0.0 6.0 0.0 120.066 1.0 temp/specs_ms.mgf482 1.0 L-Allothreonine 120.065519148 1+ C[C@H](O)[C@H](N)C(O)=O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 0.0 C4H9NO3 AYFVYJQAPQTCCC-HRFVKAFMSA-N AYFVYJQAPQTCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b38809a1241d4de3af0f46de0dddc640
483 1 102.054 1 102.054 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-f2d92c6074fe4159a3d04d36f1b11aa9 483.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99063 6632150.0 0.0 0.0747581 5.0 7.62939e-06 102.054 1.0 temp/specs_ms.mgf483 1.0 L-Allothreonine 102.054403148 1+ C[C@H](O)[C@H](N)C(O)=O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1 0.0 C4H9NO3 AYFVYJQAPQTCCC-HRFVKAFMSA-N AYFVYJQAPQTCCC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f2d92c6074fe4159a3d04d36f1b11aa9
484 1 143.034 0 143.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-962a358d452a46cdae137ba33fe626d1 484.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990187 1739480.0 0.0 0.0 7.0 0.0 143.034 0.0 temp/specs_ms.mgf484 1.0 Kojic acid 143.033884672 0+ OCC1=CC(=O)C(O)=CO1 InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 0.0 C6H6O4 BEJNERDRQOWKJM-UHFFFAOYSA-N BEJNERDRQOWKJM Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-962a358d452a46cdae137ba33fe626d1
485 1 180.99 0 180.99 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 72 GNPS2-PRIVATE-e53cf963394648ddbaf20ca1079094a6 485.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 52426.8 0.0 0.0 11.0 0.0 180.99 0.0 temp/specs_ms.mgf485 1.0 Kojic acid 180.989766672 0+ OCC1=CC(=O)C(O)=CO1 InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2 0.0 C6H6O4 BEJNERDRQOWKJM-UHFFFAOYSA-N BEJNERDRQOWKJM Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e53cf963394648ddbaf20ca1079094a6
486 1 154.027 0 154.027 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-8fa0e3c14f94470895e90064e09ca976 486.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.950531 58132.3 0.0 0.0 8.0 0.0 154.027 0.0 temp/specs_ms.mgf486 1.0 Gentisic acid 154.026608672 0+ OC(=O)C1=C(O)C=CC(O)=C1 InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) 0.0 C7H6O4 WXTMDXOMEHJXQO-UHFFFAOYSA-N WXTMDXOMEHJXQO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8fa0e3c14f94470895e90064e09ca976
487 1 219.048 0 219.048 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-043983c250424e7891e1f8788ed29718 487.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17698.7 0.0 0.0 10.0 0.0 219.048 0.0 temp/specs_ms.mgf487 1.0 Galactonic acid 219.047520724 0+ OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(O)=O InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3+,4+,5-/m1/s1 0.0 C6H12O7 RGHNJXZEOKUKBD-MGCNEYSASA-N RGHNJXZEOKUKBD Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-043983c250424e7891e1f8788ed29718
488 1 258.11 1 258.11 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 75 GNPS2-PRIVATE-916cff962736480bb3cc5868a0720e0d 488.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27736300.0 0.0 0.0 16.0 0.0 258.11 1.0 temp/specs_ms.mgf488 1.0 Glycerophosphocholine 258.11009999 1+ C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 0.0 SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-916cff962736480bb3cc5868a0720e0d
489 1 537.195 1 537.195 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 75 GNPS2-PRIVATE-77048ccda60d4a769edea39c7a7dcf99 489.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4519350.0 0.0 0.0 19.0 0.0 537.195 1.0 temp/specs_ms.mgf489 1.0 Glycerophosphocholine 537.19486598 1+ C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 0.0 SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-77048ccda60d4a769edea39c7a7dcf99
490 1 280.092 1 280.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 75 GNPS2-PRIVATE-55cad79b08dc4ce59be281e46e5aa259 490.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1358530.0 0.0 0.0 14.0 0.0 280.092 1.0 temp/specs_ms.mgf490 1.0 Glycerophosphocholine 280.09204199 1+ C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 0.0 SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-55cad79b08dc4ce59be281e46e5aa259
491 1 515.213 1 515.213 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 75 GNPS2-PRIVATE-50a82279147246efaef0bb43306c7717 491.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10196100.0 0.0 0.0 19.0 0.0 515.213 1.0 temp/specs_ms.mgf491 1.0 Glycerophosphocholine 515.21292398 1+ C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1 0.0 SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-50a82279147246efaef0bb43306c7717
492 1 375.129 1 375.129 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-363a8f10ca6040468818db3533e45fc5 492.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 192750.0 0.0 0.0 16.0 0.0 375.129 1.0 temp/specs_ms.mgf492 1.0 Geniposidic acid 375.1285729039999 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) 0.0 C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-363a8f10ca6040468818db3533e45fc5
493 1 357.117 1 357.117 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-0474fb995cdc453687c17bba1748a851 493.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 42442.0 0.0 0.0 14.0 0.0 357.117 1.0 temp/specs_ms.mgf493 1.0 Geniposidic acid 357.1174569039999 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) 0.0 C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0474fb995cdc453687c17bba1748a851
494 1 771.232 1 771.232 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-d9f39d98579a4edb9c67c2c10369b03b 494.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 57921.9 0.0 0.0 8.0 0.0 771.232 1.0 temp/specs_ms.mgf494 1.0 Geniposidic acid 771.2318118079999 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) 0.0 C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d9f39d98579a4edb9c67c2c10369b03b
495 1 397.111 1 397.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 39 GNPS2-PRIVATE-56b30e3f0b974d8e94199cb092a65313 495.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 176440.0 0.0 0.0 18.0 0.0 397.111 1.0 temp/specs_ms.mgf495 1.0 Geniposidic acid 397.1105149039999 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) 0.0 C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-56b30e3f0b974d8e94199cb092a65313
496 1 749.25 1 749.25 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-f0edf5aeeabc4cdba9d81fe56b1fe48b 496.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 31735.1 0.0 0.0 8.0 0.0 749.25 1.0 temp/specs_ms.mgf496 1.0 Geniposidic acid 749.2498698079999 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) 0.0 C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f0edf5aeeabc4cdba9d81fe56b1fe48b
497 1 413.084 1 413.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-0f148f57c69a4837baf106a551727eef 497.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 16530.7 0.0 0.0 9.0 0.0 413.084 1.0 temp/specs_ms.mgf497 1.0 Geniposidic acid 413.0844549039999 1+ OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23) 0.0 C16H22O10 ZJDOESGVOWAULF-UHFFFAOYSA-N ZJDOESGVOWAULF Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0f148f57c69a4837baf106a551727eef
498 1 457.112 1 457.112 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-18d8cdc5778e46edacf163304e2d6889 498.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997465 241124.0 0.0 0.0 26.0 0.0 457.112 1.0 temp/specs_ms.mgf498 1.0 Flavin mononucleotide 457.111890882 1+ CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 0.0 C17H21N4O9P FVTCRASFADXXNN-SCRDCRAPSA-N FVTCRASFADXXNN Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-18d8cdc5778e46edacf163304e2d6889
499 1 479.094 1 479.094 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-00d74ec343b34cac8a69e30f35aa4c4a 499.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 31220.6 0.0 0.0 16.0 0.0 479.094 1.0 temp/specs_ms.mgf499 1.0 Flavin mononucleotide 479.093832882 1+ CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2 InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 0.0 C17H21N4O9P FVTCRASFADXXNN-SCRDCRAPSA-N FVTCRASFADXXNN Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-00d74ec343b34cac8a69e30f35aa4c4a
500 1 123.055 1 123.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1
501 1 245.103 1 245.103 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-82362259f07640af9172c338f494c654 501.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 57141.3 0.0 0.0 11.0 0.0 245.103 1.0 temp/specs_ms.mgf501 1.0 Niacinamide 245.103301624 1+ NC(=O)C1=CC=CN=C1 InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) 0.0 C6H6N2O DFPAKSUCGFBDDF-UHFFFAOYSA-N DFPAKSUCGFBDDF Organoheterocyclic compounds Pyridines and derivatives Pyridinecarboxylic acids and derivatives Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-82362259f07640af9172c338f494c654
502 1 127.039 0 127.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 46 GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4 502.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.944384 78056.1 0.0 0.0 7.0 0.0 127.039 0.0 temp/specs_ms.mgf502 1.0 Maltol 127.038970052 0+ CC1=C(O)C(=O)C=CO1 InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 0.0 C6H6O3 XPCTZQVDEJYUGT-UHFFFAOYSA-N XPCTZQVDEJYUGT Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4
503 1 136.043 1 136.043 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ba9fb55d576d454b8ca5cd2fd80285fa 503.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994396 6111340.0 0.0 0.0 6.0 0.0 136.043 1.0 temp/specs_ms.mgf503 1.0 Methylcysteine 136.042675528 1+ CSC[C@@H](N)C(O)=O InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1 0.0 C4H9NO2S IDIDJDIHTAOVLG-GSVOUGTGSA-N IDIDJDIHTAOVLG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ba9fb55d576d454b8ca5cd2fd80285fa
504 1 102.034 0 102.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1
505 1 181.026 0 181.026 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e3b184ea85b5476a854e62d615b723c1 505.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18801.5 0.0 0.0 8.0 0.0 181.026 0.0 temp/specs_ms.mgf505 1.0 Mesifurane 181.02615218 0+ COC1=C(C)OC(C)C1=O InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3 0.0 C7H10O3 SIMKGHMLPVDSJE-UHFFFAOYSA-N SIMKGHMLPVDSJE Organoheterocyclic compounds Dihydrofurans Furanones Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e3b184ea85b5476a854e62d615b723c1
506 1 347.095 1 347.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3bb3864f2c804a8b871556a50e036153 506.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21724.5 0.0 0.0 10.0 0.0 347.095 1.0 temp/specs_ms.mgf506 1.0 Levoglucosan 347.09486484 1+ [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 0.0 C6H10O5 TWNIBLMWSKIRAT-VFUOTHLCSA-N TWNIBLMWSKIRAT Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3bb3864f2c804a8b871556a50e036153
507 1 185.042 0 185.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 94 GNPS2-PRIVATE-94998b8529884f2ab8a0338715a0fa13 507.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.977957 36561.0 0.0 0.0 10.0 0.0 185.042 0.0 temp/specs_ms.mgf507 1.0 Levoglucosan 185.04204142 0+ [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 0.0 C6H10O5 TWNIBLMWSKIRAT-VFUOTHLCSA-N TWNIBLMWSKIRAT Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-94998b8529884f2ab8a0338715a0fa13
508 1 127.039 0 127.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 46 GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4 508.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.944384 78056.1 0.0 0.0600555 7.0 7.62939e-06 127.039 0.0 temp/specs_ms.mgf508 1.0 Maltol 127.038970052 0+ CC1=C(O)C(=O)C=CO1 InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 0.0 C6H6O3 XPCTZQVDEJYUGT-UHFFFAOYSA-N XPCTZQVDEJYUGT Organoheterocyclic compounds Pyrans Pyranones and derivatives Cyclic polyketides 4-pyrone derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ee134e527ed241699e510902a536e2a4
509 1 325.113 1 325.113 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 24 GNPS2-PRIVATE-d265cda92e12406a90ddb914b193abee 509.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 127380.0 0.0 0.0 14.0 0.0 325.113 1.0 temp/specs_ms.mgf509 1.0 Levoglucosan 325.11292284 1+ [H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1 0.0 C6H10O5 TWNIBLMWSKIRAT-VFUOTHLCSA-N TWNIBLMWSKIRAT Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d265cda92e12406a90ddb914b193abee
510 1 175.108 0 175.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 13 GNPS2-PRIVATE-f4710244dccb4f479cde59332f0786b4 510.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.985819 8147240.0 0.0 0.0 10.0 0.0 175.108 0.0 temp/specs_ms.mgf510 1.0 N2-Acetylornithine 175.107718308 0+ CC(=O)N[C@@H](CCCN)C(O)=O InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 0.0 C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N JRLGPAXAGHMNOL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f4710244dccb4f479cde59332f0786b4
511 1 157.097 0 157.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 13 GNPS2-PRIVATE-dda9d0226d6c4b1b96cd3f5f9082bb2c 511.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990814 2746460.0 0.0 0.0 7.0 0.0 157.097 0.0 temp/specs_ms.mgf511 1.0 N2-Acetylornithine 157.096602308 0+ CC(=O)N[C@@H](CCCN)C(O)=O InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 0.0 C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N JRLGPAXAGHMNOL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dda9d0226d6c4b1b96cd3f5f9082bb2c
512 1 197.09 1 197.09 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 13 GNPS2-PRIVATE-2335d2256aaf4c148a124fc6637ebe41 512.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38726.3 0.0 0.0 10.0 0.0 197.09 1.0 temp/specs_ms.mgf512 1.0 N2-Acetylornithine 197.089660308 1+ CC(=O)N[C@@H](CCCN)C(O)=O InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1 0.0 C7H14N2O3 JRLGPAXAGHMNOL-LURJTMIESA-N JRLGPAXAGHMNOL Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2335d2256aaf4c148a124fc6637ebe41
513 1 203.053 0 203.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-311e940ee2c544738908d4fe0afd0e82 513.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13265.3 0.0 0.0 6.0 0.0 203.053 0.0 temp/specs_ms.mgf513 1.0 scyllo-Inositol 203.052606104 0+ O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- 0.0 C6H12O6 CDAISMWEOUEBRE-CDRYSYESSA-N CDAISMWEOUEBRE Organic oxygen compounds Organooxygen compounds Alcohols and polyols Polyols Cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-311e940ee2c544738908d4fe0afd0e82
514 1 246.137 0 246.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 47 GNPS2-PRIVATE-03685af1ba3a4a84999ef9de5997193a 514.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5787280.0 0.0 0.0 12.0 0.0 246.137 0.0 temp/specs_ms.mgf514 1.0 Lenticin 246.136827816 0+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 0.0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-03685af1ba3a4a84999ef9de5997193a
515 1 247.144 1 247.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 47 GNPS2-PRIVATE-2121e666dbe34850bf539e93352eb69d 515.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3509650.0 0.0 0.0 10.0 0.0 247.144 1.0 temp/specs_ms.mgf515 1.0 Lenticin 247.144103816 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 0.0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2121e666dbe34850bf539e93352eb69d
516 1 515.263 1 515.263 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 47 GNPS2-PRIVATE-e241aa66c3744e09b36ab7e9dd249e5e 516.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2211250.0 0.0 0.0 16.0 0.0 515.263 1.0 temp/specs_ms.mgf516 1.0 Lenticin 515.262873632 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 0.0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e241aa66c3744e09b36ab7e9dd249e5e
517 1 269.126 1 269.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 47 GNPS2-PRIVATE-104b557a3679417d88b278cbee7841d1 517.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 200487.0 0.0 0.0 10.0 0.0 269.126 1.0 temp/specs_ms.mgf517 1.0 Lenticin 269.126045816 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 0.0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-104b557a3679417d88b278cbee7841d1
518 1 493.281 1 493.281 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 47 GNPS2-PRIVATE-4858a3d4a41f49a2b067309b96e27a01 518.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5977490.0 0.0 0.0 18.0 0.0 493.281 1.0 temp/specs_ms.mgf518 1.0 Lenticin 493.280931632 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 0.0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4858a3d4a41f49a2b067309b96e27a01
519 1 285.1 1 285.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c9f36e2554fd4ea89402afb8ebc63682 519.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10755.8 0.0 0.0 11.0 0.0 285.1 1.0 temp/specs_ms.mgf519 1.0 Lenticin 285.099985816 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 0.0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c9f36e2554fd4ea89402afb8ebc63682
520 1 531.237 1 531.237 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 47 GNPS2-PRIVATE-b2279e4cd0d447acb46f75d767af49c0 520.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 98570.3 0.0 0.0 26.0 0.0 531.237 1.0 temp/specs_ms.mgf520 1.0 Lenticin 531.236813632 1+ C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1 0.0 AOHCBEAZXHZMOR-ZDUSSCGKSA-N AOHCBEAZXHZMOR Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b2279e4cd0d447acb46f75d767af49c0
521 1 505.176 1 505.176 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 24 GNPS2-PRIVATE-6b8825aab60f4a5cb8283fa58b41215f 521.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 93136.9 0.0 0.0 17.0 0.0 505.176 1.0 temp/specs_ms.mgf521 1.0 Maltotriose 505.1763109439998 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 0.0 C18H32O16 FYGDTMLNYKFZSV-DZOUCCHMSA-N FYGDTMLNYKFZSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b8825aab60f4a5cb8283fa58b41215f
522 1 487.165 1 487.165 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 24 GNPS2-PRIVATE-ffe3594090b348f68f5ea3a402aacfba 522.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 167058.0 0.0 0.0 14.0 0.0 487.165 1.0 temp/specs_ms.mgf522 1.0 Maltotriose 487.1651949439998 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 0.0 C18H32O16 FYGDTMLNYKFZSV-DZOUCCHMSA-N FYGDTMLNYKFZSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ffe3594090b348f68f5ea3a402aacfba
523 1 527.158 1 527.158 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 39 GNPS2-PRIVATE-6066e326ca174635b1a5522c9683499e 523.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 101893.0 0.0 0.0 18.0 0.0 527.158 1.0 temp/specs_ms.mgf523 1.0 Maltotriose 527.1582529439999 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1 0.0 C18H32O16 FYGDTMLNYKFZSV-DZOUCCHMSA-N FYGDTMLNYKFZSV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6066e326ca174635b1a5522c9683499e
524 1 165.069 1 165.069 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 102 GNPS2-PRIVATE-24525e90cba14055a6f8fe478eb4151d 524.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8587830.0 0.0 0.0 7.0 0.0 165.069 1.0 temp/specs_ms.mgf524 1.0 S-(2-Aminoethyl)-L-cysteine 165.069224624 1+ NCCSCC(N)C(O)=O InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) 0.0 C5H12N2O2S GHSJKUNUIHUPDF-UHFFFAOYSA-N GHSJKUNUIHUPDF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-24525e90cba14055a6f8fe478eb4151d
525 1 187.051 0 187.051 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 61 GNPS2-PRIVATE-4d2340a4f2ed491880f37c1be6c3505f 525.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 82008.8 0.0 0.0 8.0 0.0 187.051 0.0 temp/specs_ms.mgf525 1.0 S-(2-Aminoethyl)-L-cysteine 187.051166624 0+ NCCSCC(N)C(O)=O InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9) 0.0 C5H12N2O2S GHSJKUNUIHUPDF-UHFFFAOYSA-N GHSJKUNUIHUPDF Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4d2340a4f2ed491880f37c1be6c3505f
526 1 167.07 1 167.07 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 22 GNPS2-PRIVATE-9e76bfa8880446c3a812dd54dd52da1c 526.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.975272 70204.8 0.0 0.0 8.0 0.0 167.07 1.0 temp/specs_ms.mgf526 1.0 Tropate 167.07027018 1+ OCC(C(O)=O)C1=CC=CC=C1 InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) 0.0 C9H10O3 JACRWUWPXAESPB-UHFFFAOYSA-N JACRWUWPXAESPB Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9e76bfa8880446c3a812dd54dd52da1c
527 1 149.059 1 149.059 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-9c6af862a9434d13a3890df45de2589b 527.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27116.3 0.0 0.0 8.0 0.0 149.059 1.0 temp/specs_ms.mgf527 1.0 Tropate 149.05915418 1+ OCC(C(O)=O)C1=CC=CC=C1 InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12) 0.0 C9H10O3 JACRWUWPXAESPB-UHFFFAOYSA-N JACRWUWPXAESPB Organic acids and derivatives Hydroxy acids and derivatives Beta hydroxy acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9c6af862a9434d13a3890df45de2589b
528 1 180.033 1 180.033 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 120 GNPS2-PRIVATE-7585c583a28345958bcf74759f629dee 528.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.989052 4302150.0 0.0 0.0 8.0 0.0 180.033 1.0 temp/specs_ms.mgf528 1.0 S-Carboxymethyl-L-cysteine 180.032504768 1+ NC(CSCC(O)=O)C(O)=O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) 0.0 C5H9NO4S GBFLZEXEOZUWRN-UHFFFAOYSA-N GBFLZEXEOZUWRN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7585c583a28345958bcf74759f629dee
529 1 162.021 0 162.021 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 120 GNPS2-PRIVATE-a6c79f7d899d4008b00ab86f08022abf 529.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 732359.0 0.0 0.0 7.0 0.0 162.021 0.0 temp/specs_ms.mgf529 1.0 S-Carboxymethyl-L-cysteine 162.021388768 0+ NC(CSCC(O)=O)C(O)=O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) 0.0 C5H9NO4S GBFLZEXEOZUWRN-UHFFFAOYSA-N GBFLZEXEOZUWRN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a6c79f7d899d4008b00ab86f08022abf
530 1 202.014 0 202.014 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c2cb48adaef841bf84dbfad91dda22ae 530.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 51655.7 0.0 0.0 8.0 0.0 202.014 0.0 temp/specs_ms.mgf530 1.0 S-Carboxymethyl-L-cysteine 202.014446768 0+ NC(CSCC(O)=O)C(O)=O InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) 0.0 C5H9NO4S GBFLZEXEOZUWRN-UHFFFAOYSA-N GBFLZEXEOZUWRN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c2cb48adaef841bf84dbfad91dda22ae
531 1 183.086 0 183.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 26 GNPS2-PRIVATE-4e2755e5599e482491b160885512ea8e 531.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 809572.0 0.0 0.0 9.0 0.0 183.086 0.0 temp/specs_ms.mgf531 1.0 L-Iditol 183.086314168 0+ OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 0.0 C6H14O6 FBPFZTCFMRRESA-UNTFVMJOSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4e2755e5599e482491b160885512ea8e
532 1 165.075 1 165.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 26 GNPS2-PRIVATE-1e46cbbe8820465dace1861fd19aa4e7 532.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.98612 1314890.0 0.0 0.0 9.0 0.0 165.075 1.0 temp/specs_ms.mgf532 1.0 L-Iditol 165.075198168 1+ OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 0.0 C6H14O6 FBPFZTCFMRRESA-UNTFVMJOSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1e46cbbe8820465dace1861fd19aa4e7
533 1 387.147 1 387.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2129a854d10346c3a8218b516e4e6013 533.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 38148.7 0.0 0.0 10.0 0.0 387.147 1.0 temp/specs_ms.mgf533 1.0 L-Iditol 387.147294336 1+ OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 0.0 C6H14O6 FBPFZTCFMRRESA-UNTFVMJOSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2129a854d10346c3a8218b516e4e6013
534 1 205.068 1 205.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e10a25e30dd84c4ab8780b4578c01211 534.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 31713.7 0.0 0.0 8.0 0.0 205.068 1.0 temp/specs_ms.mgf534 1.0 L-Iditol 205.068256168 1+ OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 0.0 C6H14O6 FBPFZTCFMRRESA-UNTFVMJOSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e10a25e30dd84c4ab8780b4578c01211
535 1 147.065 0 147.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 26 GNPS2-PRIVATE-fcf83263a6f048c09593f753aff0705f 535.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 180008.0 0.0 0.0 9.0 0.0 147.065 0.0 temp/specs_ms.mgf535 1.0 L-Iditol 147.065174168 0+ OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1 0.0 C6H14O6 FBPFZTCFMRRESA-UNTFVMJOSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fcf83263a6f048c09593f753aff0705f
536 1 198.003 1 198.003 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e3c7282acec74e78b520b704b59e8abf 536.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.998005 6433760.0 0.0 0.0 10.0 0.0 198.003 1.0 temp/specs_ms.mgf536 1.0 Selenomethionine 198.002775892 1+ C[Se]CCC(N)C(O)=O InChI=1S/C5H11NO2Se/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8) 0.0 C5H11NO2Se RJFAYQIBOAGBLC-UHFFFAOYSA-N RJFAYQIBOAGBLC Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e3c7282acec74e78b520b704b59e8abf
537 1 209.128 1 209.128 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-669b088532c94169885fd25fb8bbb08a 537.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.988683 3436750.0 0.0 0.0 8.0 0.0 209.128 1.0 temp/specs_ms.mgf537 1.0 Pilocarpine 209.128453752 1+ CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 0.0 C11H16N2O2 QCHFTSOMWOSFHM-WPRPVWTQSA-N QCHFTSOMWOSFHM Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-669b088532c94169885fd25fb8bbb08a
538 1 231.11 0 231.11 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-d46fa990d1a844f7a75f42e78d94d5b2 538.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13789.6 0.0 0.0 8.0 0.0 231.11 0.0 temp/specs_ms.mgf538 1.0 Pilocarpine 231.110395752 0+ CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 0.0 C11H16N2O2 QCHFTSOMWOSFHM-WPRPVWTQSA-N QCHFTSOMWOSFHM Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d46fa990d1a844f7a75f42e78d94d5b2
539 1 417.25 1 417.25 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ed017c2db2c74ddfb4ccb65ef8a1d7af 539.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 78095.8 0.0 0.0 14.0 0.0 417.25 1.0 temp/specs_ms.mgf539 1.0 Pilocarpine 417.249631504 1+ CC[C@H]1[C@@H](CC2=CN=CN2C)COC1=O InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1 0.0 C11H16N2O2 QCHFTSOMWOSFHM-WPRPVWTQSA-N QCHFTSOMWOSFHM Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ed017c2db2c74ddfb4ccb65ef8a1d7af
540 1 259.092 1 259.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 6 GNPS2-PRIVATE-9c1ea16de9fd43f78d9cd8b0c84f3ca3 540.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2198900.0 0.0 0.0 11.0 0.0 259.092 1.0 temp/specs_ms.mgf540 1.0 Ribothymidine 259.092462168 1+ CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 0.0 C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N DWRXFEITVBNRMK Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9c1ea16de9fd43f78d9cd8b0c84f3ca3
541 1 539.16 1 539.16 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1ab7bef23fc24c3f8ef19ee823d2fb59 541.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 83105.6 0.0 0.0 19.0 0.0 539.16 1.0 temp/specs_ms.mgf541 1.0 Ribothymidine 539.1595903360001 1+ CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 0.0 C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N DWRXFEITVBNRMK Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1ab7bef23fc24c3f8ef19ee823d2fb59
542 1 281.074 1 281.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-662e6789897c485682e57b5809092a01 542.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 54319.5 0.0 0.0 10.0 0.0 281.074 1.0 temp/specs_ms.mgf542 1.0 Ribothymidine 281.074404168 1+ CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 0.0 C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N DWRXFEITVBNRMK Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-662e6789897c485682e57b5809092a01
543 1 517.178 1 517.178 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1402d92c1b854c0592d9a6e55e382f65 543.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13014.9 0.0 0.0 13.0 0.0 517.178 1.0 temp/specs_ms.mgf543 1.0 Ribothymidine 517.1776483360001 1+ CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 0.0 C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N DWRXFEITVBNRMK Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1402d92c1b854c0592d9a6e55e382f65
544 1 297.048 1 297.048 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c33ac4c76c544511b282f28fccad5669 544.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14712.8 0.0 0.0 9.0 0.0 297.048 1.0 temp/specs_ms.mgf544 1.0 Ribothymidine 297.048344168 1+ CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 0.0 C10H14N2O6 DWRXFEITVBNRMK-JXOAFFINSA-N DWRXFEITVBNRMK Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c33ac4c76c544511b282f28fccad5669
545 1 269.101 1 269.101 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-10175fdff53849ef85a889097807847f 545.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 285664.0 0.0 0.0 10.0 0.0 269.101 1.0 temp/specs_ms.mgf545 1.0 Salicin 269.101412916 1+ OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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 0.0 C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-10175fdff53849ef85a889097807847f
546 1 595.2 1 595.2 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-8252e89b5cd74e2a934fd3c6dd5796b0 546.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 121744.0 0.0 0.0 17.0 0.0 595.2 1.0 temp/specs_ms.mgf546 1.0 Salicin 595.199723832 1+ OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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 0.0 C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8252e89b5cd74e2a934fd3c6dd5796b0
547 1 309.094 1 309.094 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-701a5e3024f3475caaef8922f8c98c15 547.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.979341 64993.8 0.0 0.0 11.0 0.0 309.094 1.0 temp/specs_ms.mgf547 1.0 Salicin 309.094470916 1+ OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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 0.0 C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-701a5e3024f3475caaef8922f8c98c15
548 1 573.218 1 573.218 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b8218f7f295442cfbbc49e20f891d68f 548.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10448.0 0.0 0.0 12.0 0.0 573.218 1.0 temp/specs_ms.mgf548 1.0 Salicin 573.217781832 1+ OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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 0.0 C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b8218f7f295442cfbbc49e20f891d68f
549 1 325.068 1 325.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1166bd141bb546a9a75a09e32b76c82e 549.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10217.6 0.0 0.0 6.0 0.0 325.068 1.0 temp/specs_ms.mgf549 1.0 Salicin 325.068410916 1+ OC[C@H]1O[C@@H](OC2=C(CO)C=CC=C2)[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 0.0 C13H18O7 NGFMICBWJRZIBI-UJPOAAIJSA-N NGFMICBWJRZIBI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1166bd141bb546a9a75a09e32b76c82e
550 1 121.064 1 121.064 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 62 GNPS2-PRIVATE-b71d315a94ca417e8a7dadfe544606af 550.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.973753 92888.4 0.0 0.0 5.0 0.0 121.064 1.0 temp/specs_ms.mgf550 1.0 Tyrosol 121.06423956 1+ OCCC1=CC=C(O)C=C1 InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2 0.0 C8H10O2 YCCILVSKPBXVIP-UHFFFAOYSA-N YCCILVSKPBXVIP Benzenoids Phenols Tyrosols and derivatives Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b71d315a94ca417e8a7dadfe544606af
551 1 149.06 1 149.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-d561727b6b8b4740a5ce916ce4ab2188 551.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.972885 30632.7 0.0 0.0 7.0 0.0 149.06 1.0 temp/specs_ms.mgf551 1.0 1-Phenyl-1,2-propanedione 149.059705496 1+ CC(=O)C(=O)C1=CC=CC=C1 InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3 0.0 C9H8O2 BVQVLAIMHVDZEL-UHFFFAOYSA-N BVQVLAIMHVDZEL Benzenoids Benzene and substituted derivatives Phenylpropanes Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d561727b6b8b4740a5ce916ce4ab2188
552 1 193.099 1 193.099 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 18 GNPS2-PRIVATE-4fa39c44b25b4afabc1849ff28c61611 552.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991279 93198.0 0.0 0.0 11.0 0.0 193.099 1.0 temp/specs_ms.mgf552 1.0 (S)-Citronellal 193.098923196 1+ C[C@H](CCC=C(C)C)CC=O InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1 0.0 C10H18O NEHNMFOYXAPHSD-SNVBAGLBSA-N NEHNMFOYXAPHSD Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Acyclic monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4fa39c44b25b4afabc1849ff28c61611
553 1 175.108 1 175.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 102 GNPS2-PRIVATE-620edbb33ef8425790a84f06f90a0359 553.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994512 4215640.0 0.0 0.0 7.0 0.0 175.108 1.0 temp/specs_ms.mgf553 1.0 L-Theanine 175.107718308 1+ CCNC(=O)CC[C@H](N)C(O)=O InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 0.0 C7H14N2O3 DATAGRPVKZEWHA-YFKPBYRVSA-N DATAGRPVKZEWHA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-620edbb33ef8425790a84f06f90a0359
554 1 371.19 0 371.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-eb4725d51cce482fbe97be9508dbcb65 554.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 34953.5 0.0 0.0 11.0 0.0 371.19 0.0 temp/specs_ms.mgf554 1.0 L-Theanine 371.190102616 0+ CCNC(=O)CC[C@H](N)C(O)=O InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 0.0 C7H14N2O3 DATAGRPVKZEWHA-YFKPBYRVSA-N DATAGRPVKZEWHA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eb4725d51cce482fbe97be9508dbcb65
555 1 197.09 0 197.09 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 9 GNPS2-PRIVATE-b5dcc3d4a14e462db764dd28ef8a8122 555.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992409 60586.3 0.0 0.0 10.0 0.0 197.09 0.0 temp/specs_ms.mgf555 1.0 L-Theanine 197.089660308 0+ CCNC(=O)CC[C@H](N)C(O)=O InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1 0.0 C7H14N2O3 DATAGRPVKZEWHA-YFKPBYRVSA-N DATAGRPVKZEWHA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids|Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b5dcc3d4a14e462db764dd28ef8a8122
556 1 177.102 1 177.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 18 GNPS2-PRIVATE-12b83b9c493c445ebabc350779b6ba4a 556.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990535 1925850.0 0.0 0.0 8.0 0.0 177.102 1.0 temp/specs_ms.mgf556 1.0 (−)-Cotinine 177.10223900399998 1+ CN1C(CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 0.0 C10H12N2O UIKROCXWUNQSPJ-UHFFFAOYSA-N UIKROCXWUNQSPJ Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-12b83b9c493c445ebabc350779b6ba4a
557 1 199.084 0 199.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 90 GNPS2-PRIVATE-acfc772791f54211bd21a580aa7f7e4e 557.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 29972.9 0.0 0.0 9.0 0.0 199.084 0.0 temp/specs_ms.mgf557 1.0 (−)-Cotinine 199.084181004 0+ CN1C(CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 0.0 C10H12N2O UIKROCXWUNQSPJ-UHFFFAOYSA-N UIKROCXWUNQSPJ Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-acfc772791f54211bd21a580aa7f7e4e
558 1 353.197 1 353.197 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-65dd3dc622574f6b9a557c53449f3047 558.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 13972.3 0.0 0.0 8.0 0.0 353.197 1.0 temp/specs_ms.mgf558 1.0 (−)-Cotinine 353.197202008 1+ CN1C(CCC1=O)C1=CN=CC=C1 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3 0.0 C10H12N2O UIKROCXWUNQSPJ-UHFFFAOYSA-N UIKROCXWUNQSPJ Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids|Ornithine alkaloids Pyridine alkaloids|Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-65dd3dc622574f6b9a557c53449f3047
559 1 183.051 0 183.051 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 16 GNPS2-PRIVATE-485ae933b55643c68bbd94dddf5b2c4e 559.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.987023 899658.0 0.0 0.0 10.0 0.0 183.051 0.0 temp/specs_ms.mgf559 1.0 1-Methyluric acid 183.051266052 0+ CN1C(=O)NC2=C(NC(=O)N2)C1=O InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) 0.0 C6H6N4O3 QFDRTQONISXGJA-UHFFFAOYSA-N QFDRTQONISXGJA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-485ae933b55643c68bbd94dddf5b2c4e
560 1 365.095 0 365.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-fdc70ba058ca40ce84e63ea6582d2bcb 560.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 79906.4 0.0 0.0 12.0 0.0 365.095 0.0 temp/specs_ms.mgf560 1.0 1-Methyluric acid 365.095256104 0+ CN1C(=O)NC2=C(NC(=O)N2)C1=O InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) 0.0 C6H6N4O3 QFDRTQONISXGJA-UHFFFAOYSA-N QFDRTQONISXGJA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fdc70ba058ca40ce84e63ea6582d2bcb
561 1 433.113 1 433.113 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 53 GNPS2-PRIVATE-9d0e6fdf96d640f791d09bd1421d99a5 561.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 951014.0 0.0 0.0 18.0 0.0 433.113 1.0 temp/specs_ms.mgf561 1.0 Genistin 433.1129228399999 1+ OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2 0.0 C21H20O10 ZCOLJUOHXJRHDI-UHFFFAOYSA-N ZCOLJUOHXJRHDI Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9d0e6fdf96d640f791d09bd1421d99a5
562 1 449.108 1 449.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 76 GNPS2-PRIVATE-5139afe4e9d6484298af5877f1242ddb 562.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 114750.0 0.0 0.0 21.0 0.0 449.108 1.0 temp/specs_ms.mgf562 1.0 Orientin 449.1078374599999 1+ OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1 InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2 0.0 C21H20O11 PLAPMLGJVGLZOV-UHFFFAOYSA-N PLAPMLGJVGLZOV Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5139afe4e9d6484298af5877f1242ddb
563 1 465.103 1 465.103 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 30 GNPS2-PRIVATE-6b5928645d9145d7a250883caf5f5daf 563.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 443401.0 0.0 0.0 23.0 0.0 465.103 1.0 temp/specs_ms.mgf563 1.0 Myricitrin 465.1027520799999 1+ CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3 0.0 C21H20O12 DCYOADKBABEMIQ-UHFFFAOYSA-N DCYOADKBABEMIQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b5928645d9145d7a250883caf5f5daf
564 1 951.18 1 951.18 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-54d0c0ccaddf4fb4a5c01b1e84ac6e2f 564.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 121909.0 0.0 0.0 16.0 0.0 951.18 1.0 temp/specs_ms.mgf564 1.0 Myricitrin 951.1801701599998 1+ CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3 0.0 C21H20O12 DCYOADKBABEMIQ-UHFFFAOYSA-N DCYOADKBABEMIQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-54d0c0ccaddf4fb4a5c01b1e84ac6e2f
565 1 487.085 1 487.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 30 GNPS2-PRIVATE-83516cecb4784fb89fecf23e0c8584ef 565.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 91998.7 0.0 0.0 14.0 0.0 487.085 1.0 temp/specs_ms.mgf565 1.0 Myricitrin 487.0846940799999 1+ CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3 0.0 C21H20O12 DCYOADKBABEMIQ-UHFFFAOYSA-N DCYOADKBABEMIQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-83516cecb4784fb89fecf23e0c8584ef
566 1 267.136 1 267.136 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 29 GNPS2-PRIVATE-64c093658ed341f582cf5f5491c662ab 566.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 185673.0 0.0 0.0 14.0 0.0 267.136 1.0 temp/specs_ms.mgf566 1.0 2-Phenylethanol 267.13554788 1+ OCCC1=CC=CC=C1 InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2 0.0 C8H10O WRMNZCZEMHIOCP-UHFFFAOYSA-N WRMNZCZEMHIOCP Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-64c093658ed341f582cf5f5491c662ab
567 1 159.026 0 159.026 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-874caf5ec3934b72a2641c7312ed03a7 567.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996776 435726.0 0.0 0.0 7.0 0.0 159.026 0.0 temp/specs_ms.mgf567 1.0 Threonic acid 159.026391356 0+ C(C(C(C(=O)O)O)O)O InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9) 0.0 C4H8O5 JPIJQSOTBSSVTP-UHFFFAOYSA-N JPIJQSOTBSSVTP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Fatty Acids and Conjugates|Saccharides Hydroxy fatty acids|Monosaccharides Carbohydrates|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-874caf5ec3934b72a2641c7312ed03a7
568 1 152.047 1 152.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e1c5501b5b734c25979d4fab3c843d1a 568.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.964347 23108.5 0.0 0.0 9.0 0.0 152.047 1.0 temp/specs_ms.mgf568 1.0 2',4'-Dihydroxyacetophenone 152.047344116 1+ OCC(=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2 0.0 C8H8O3 KLAKIAVEMQMVBT-UHFFFAOYSA-N KLAKIAVEMQMVBT Organic oxygen compounds Organooxygen compounds Carbonyl compounds Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e1c5501b5b734c25979d4fab3c843d1a
569 1 153.055 0 153.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-ffc1d07e366f48359c5e9ed666380afc 569.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.931316 50756.7 0.0 0.0 6.0 0.0 153.055 0.0 temp/specs_ms.mgf569 1.0 2',4'-Dihydroxyacetophenone 153.054620116 0+ OCC(=O)C1=CC=C(O)C=C1 InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2 0.0 C8H8O3 KLAKIAVEMQMVBT-UHFFFAOYSA-N KLAKIAVEMQMVBT Organic oxygen compounds Organooxygen compounds Carbonyl compounds Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ffc1d07e366f48359c5e9ed666380afc
570 1 180.052 1 180.052 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 6 GNPS2-PRIVATE-d4d60b2d5bf9438d889bdb36e699b06d 570.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 279268.0 0.0 0.0 10.0 0.0 180.052 1.0 temp/specs_ms.mgf570 1.0 Isoxanthopterin 180.05160039999998 1+ NC1=NC(=O)C2=C(N1)NC(=O)C=N2 InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) 0.0 C6H5N5O2 GLKCOBIIZKYKFN-UHFFFAOYSA-N GLKCOBIIZKYKFN Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d4d60b2d5bf9438d889bdb36e699b06d
571 1 202.034 0 202.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-fa3ef042b1d742d38c56614c21e15ee9 571.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 274568.0 0.0 0.0 8.0 0.0 202.034 0.0 temp/specs_ms.mgf571 1.0 Isoxanthopterin 202.0335424 0+ NC1=NC(=O)C2=C(N1)NC(=O)C=N2 InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13) 0.0 C6H5N5O2 GLKCOBIIZKYKFN-UHFFFAOYSA-N GLKCOBIIZKYKFN Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fa3ef042b1d742d38c56614c21e15ee9
572 1 347.149 1 347.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-0267fa86c84d454ea733174b19d86f6f 572.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20082.2 0.0 0.0 11.0 0.0 347.149 1.0 temp/specs_ms.mgf572 1.0 Gibberellin A3 347.14891442399994 1+ [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 0.0 C19H22O6 IXORZMNAPKEEDV-SNTJWBGVSA-N IXORZMNAPKEEDV Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Gibberellins Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0267fa86c84d454ea733174b19d86f6f
573 1 329.138 1 329.138 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-666387c3a3a549a5a2a0d78745d54149 573.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.984997 196315.0 0.0 0.0 17.0 0.0 329.138 1.0 temp/specs_ms.mgf573 1.0 Gibberellin A3 329.1377984239999 1+ [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 0.0 C19H22O6 IXORZMNAPKEEDV-SNTJWBGVSA-N IXORZMNAPKEEDV Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Gibberellins Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-666387c3a3a549a5a2a0d78745d54149
574 1 311.128 1 311.128 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-d3739809f51f4b7cb7fa2e68a2dc5c3e 574.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 196150.0 0.0 0.0 18.0 0.0 311.128 1.0 temp/specs_ms.mgf574 1.0 Gibberellin A3 311.12777442399994 1+ [H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@H](C(O)=O)[C@]1([H])[C@]3(C)[C@@H](O)C=C[C@@]21OC3=O InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16+,17+,18+,19-/m1/s1 0.0 C19H22O6 IXORZMNAPKEEDV-SNTJWBGVSA-N IXORZMNAPKEEDV Lipids and lipid-like molecules Prenol lipids Diterpenoids Diterpenoids Gibberellins Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d3739809f51f4b7cb7fa2e68a2dc5c3e
575 1 581.186 1 581.186 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 66 GNPS2-PRIVATE-5aa95de3be3d444fa5009489d0353265 575.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 328454.0 0.0 0.0 27.0 0.0 581.186 1.0 temp/specs_ms.mgf575 1.0 Naringin 581.186481704 1+ C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 0.0 C27H32O14 DFPMSGMNTNDNHN-ZPHOTFPESA-N DFPMSGMNTNDNHN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5aa95de3be3d444fa5009489d0353265
576 1 603.168 1 603.168 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 58 GNPS2-PRIVATE-7503c14319af45a2af258bb0e3db5cab 576.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 57345.0 0.0 0.0 11.0 0.0 603.168 1.0 temp/specs_ms.mgf576 1.0 Naringin 603.168423704 1+ C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 0.0 C27H32O14 DFPMSGMNTNDNHN-ZPHOTFPESA-N DFPMSGMNTNDNHN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7503c14319af45a2af258bb0e3db5cab
577 1 619.142 1 619.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e93b300b78324fd8a51fefa033d6c97d 577.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15571.2 0.0 0.0 7.0 0.0 619.142 1.0 temp/specs_ms.mgf577 1.0 Naringin 619.142363704 1+ C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 0.0 C27H32O14 DFPMSGMNTNDNHN-ZPHOTFPESA-N DFPMSGMNTNDNHN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e93b300b78324fd8a51fefa033d6c97d
578 1 609.181 1 609.181 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 30 GNPS2-PRIVATE-ba7ce80d361c4076b774126209a473ca 578.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1001090.0 0.0 0.0 19.0 0.0 609.181 1.0 temp/specs_ms.mgf578 1.0 Diosmin 609.1813963239999 1+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 0.0 C28H32O15 GZSOSUNBTXMUFQ-UHFFFAOYSA-N GZSOSUNBTXMUFQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ba7ce80d361c4076b774126209a473ca
579 1 631.163 1 631.163 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-9aaf82a57240471daf9eba4194bbefa5 579.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 41103.5 0.0 0.0 17.0 0.0 631.163 1.0 temp/specs_ms.mgf579 1.0 Diosmin 631.1633383239999 1+ COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3 0.0 C28H32O15 GZSOSUNBTXMUFQ-UHFFFAOYSA-N GZSOSUNBTXMUFQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9aaf82a57240471daf9eba4194bbefa5
580 1 139.052 0 139.052 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1
581 1 160.133 0 160.133 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 29 GNPS2-PRIVATE-d4c89effb90d40efa8389bc418ed45c5 581.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997107 3052490.0 0.0 0.0 11.0 0.0 160.133 0.0 temp/specs_ms.mgf581 1.0 DL-2-Aminooctanoic acid 160.133204784 0+ CCCCCCC(N)C(O)=O InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) 0.0 C8H17NO2 AKVBCGQVQXPRLD-UHFFFAOYSA-N AKVBCGQVQXPRLD Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates|Small peptides Amino fatty acids|Aminoacids Amino acids and Peptides|Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d4c89effb90d40efa8389bc418ed45c5
582 1 167.056 1 167.056 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 16 GNPS2-PRIVATE-31d6f425d9fa4dd3bc33acf0307f613c 582.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991115 2527950.0 0.0 0.0 8.0 0.0 167.056 1.0 temp/specs_ms.mgf582 1.0 7-Methylxanthine 167.056351432 1+ CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) 0.0 C6H6N4O2 PFWLFWPASULGAN-UHFFFAOYSA-N PFWLFWPASULGAN Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-31d6f425d9fa4dd3bc33acf0307f613c
583 1 355.087 1 355.087 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-707a407681bb41139357295d4a915145 583.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21939.1 0.0 0.0 11.0 0.0 355.087 1.0 temp/specs_ms.mgf583 1.0 7-Methylxanthine 355.087368864 1+ CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) 0.0 C6H6N4O2 PFWLFWPASULGAN-UHFFFAOYSA-N PFWLFWPASULGAN Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-707a407681bb41139357295d4a915145
584 1 189.038 0 189.038 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a7c33c698428478d9c2cfae225f8f92d 584.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15367.3 0.0 0.0 9.0 0.0 189.038 0.0 temp/specs_ms.mgf584 1.0 7-Methylxanthine 189.038293432 0+ CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) 0.0 C6H6N4O2 PFWLFWPASULGAN-UHFFFAOYSA-N PFWLFWPASULGAN Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a7c33c698428478d9c2cfae225f8f92d
585 1 333.105 1 333.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2570415726044e1c90c4e42aa677f203 585.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 30041.5 0.0 0.0 13.0 0.0 333.105 1.0 temp/specs_ms.mgf585 1.0 7-Methylxanthine 333.105426864 1+ CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) 0.0 C6H6N4O2 PFWLFWPASULGAN-UHFFFAOYSA-N PFWLFWPASULGAN Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2570415726044e1c90c4e42aa677f203
586 1 291.086 1 291.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-30c7b64ba1f14ade95b16eecc6f4fcc3 586.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2060410.0 0.0 0.0 14.0 0.0 291.086 1.0 temp/specs_ms.mgf586 1.0 (-)-Epicatechin 291.086314168 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 0.0 C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-30c7b64ba1f14ade95b16eecc6f4fcc3
587 1 273.075 1 273.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-49de851aae724e8fad0918c855ff01ba 587.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 83602.7 0.0 0.0 12.0 0.0 273.075 1.0 temp/specs_ms.mgf587 1.0 (-)-Epicatechin 273.075198168 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 0.0 C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-49de851aae724e8fad0918c855ff01ba
588 1 603.147 1 603.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-49962c8ba958428f90f595a4b5c6436b 588.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 56200.0 0.0 0.0 12.0 0.0 603.147 1.0 temp/specs_ms.mgf588 1.0 (-)-Epicatechin 603.1472943360001 1+ O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 0.0 C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-49962c8ba958428f90f595a4b5c6436b
589 1 298.115 1 298.115 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 6 GNPS2-PRIVATE-07bb609f9aa44952bc50948f51d364a3 589.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 6981500.0 0.0 0.0 10.0 0.0 298.115 1.0 temp/specs_ms.mgf589 1.0 7-Methylguanosine 298.11459503209005 1+ CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2 InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 0.0 OGHAROSJZRTIOK-KQYNXXCUSA-O OGHAROSJZRTIOK mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-07bb609f9aa44952bc50948f51d364a3
590 1 423.092 1 423.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 76 GNPS2-PRIVATE-213455cf77c840489a2d8f3c5caa7e8e 590.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 604609.0 0.0 0.0 21.0 0.0 423.092 1.0 temp/specs_ms.mgf590 1.0 Mangiferin 423.0921873959999 1+ OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2 0.0 C19H18O11 AEDDIBAIWPIIBD-UHFFFAOYSA-N AEDDIBAIWPIIBD Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthones Plant xanthones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-213455cf77c840489a2d8f3c5caa7e8e
591 1 445.074 1 445.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f97d8638f244470587dcd9ac38153e3a 591.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.995201 32602.2 0.0 0.0 19.0 0.0 445.074 1.0 temp/specs_ms.mgf591 1.0 Mangiferin 445.0741293959999 1+ OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2 0.0 C19H18O11 AEDDIBAIWPIIBD-UHFFFAOYSA-N AEDDIBAIWPIIBD Organoheterocyclic compounds Benzopyrans 1-benzopyrans Xanthones Plant xanthones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f97d8638f244470587dcd9ac38153e3a
592 1 138.055 1 138.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-cda070e230af4ce98c009347bf7b61a1 592.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.956511 1272400.0 0.0 0.0 5.0 0.0 138.055 1.0 temp/specs_ms.mgf592 1.0 Trigonelline 138.054954464 1+ C[N+]1=CC=CC(=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 0.0 WWNNZCOKKKDOPX-UHFFFAOYSA-N WWNNZCOKKKDOPX mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cda070e230af4ce98c009347bf7b61a1
593 1 297.085 1 297.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 64 GNPS2-PRIVATE-9d8936521fac41d9968d04ba8ba0672a 593.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2606560.0 0.0 0.0 15.0 0.0 297.085 1.0 temp/specs_ms.mgf593 1.0 Trigonelline 297.084574928 1+ C[N+]1=CC=CC(=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 0.0 WWNNZCOKKKDOPX-UHFFFAOYSA-N WWNNZCOKKKDOPX mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9d8936521fac41d9968d04ba8ba0672a
594 1 160.037 0 160.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-08623e6a1bc0422692d6d7d99cc84d81 594.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996113 476301.0 0.0 0.0 9.0 0.0 160.037 0.0 temp/specs_ms.mgf594 1.0 Trigonelline 160.036896464 0+ C[N+]1=CC=CC(=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 0.0 WWNNZCOKKKDOPX-UHFFFAOYSA-N WWNNZCOKKKDOPX mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-08623e6a1bc0422692d6d7d99cc84d81
595 1 102.034 0 102.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-73580e6a119b458f80f7e4d75f17929a 595.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.912412 965664.0 0.0 0.0 4.0 0.0 102.034 0.0 temp/specs_ms.mgf595 1.0 Trigonelline 102.033814464 0+ C[N+]1=CC=CC(=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 0.0 WWNNZCOKKKDOPX-UHFFFAOYSA-N WWNNZCOKKKDOPX mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-73580e6a119b458f80f7e4d75f17929a
596 1 275.103 1 275.103 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 64 GNPS2-PRIVATE-dfff6ebe6c88454f9c2dced442c632e9 596.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2884040.0 0.0 0.0 12.0 0.0 275.103 1.0 temp/specs_ms.mgf596 1.0 Trigonelline 275.102632928 1+ C[N+]1=CC=CC(=C1)C([O-])=O InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3 0.0 WWNNZCOKKKDOPX-UHFFFAOYSA-N WWNNZCOKKKDOPX mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dfff6ebe6c88454f9c2dced442c632e9
597 1 243.099 1 243.099 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-a88639b82e7347228f0533f2470f65a5 597.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 95706.1 0.0 0.0 11.0 0.0 243.099 1.0 temp/specs_ms.mgf597 1.0 Ethyl propionate 243.09931712 1+ CCOC(=O)CC InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3 0.0 C5H10O2 FKRCODPIKNYEAC-UHFFFAOYSA-N FKRCODPIKNYEAC Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a88639b82e7347228f0533f2470f65a5
598 1 115.038 0 115.038 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1ff79a2060174c179bf9cfa4e26be444 598.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.995149 587680.0 0.0 0.0 6.0 0.0 115.038 0.0 temp/specs_ms.mgf598 1.0 Methylsuccinic acid 115.038418736 0+ CC(CC(O)=O)C(O)=O InChI=1S/C5H8O4/c1-3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9) 0.0 C5H8O4 WXUAQHNMJWJLTG-UHFFFAOYSA-N WXUAQHNMJWJLTG Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1ff79a2060174c179bf9cfa4e26be444
599 1 155.034 0 155.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-23d683a9e7a7474aafdd8081f19ba882 599.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.985632 273515.0 0.0 0.0 8.0 0.0 155.034 0.0 temp/specs_ms.mgf599 1.0 2,4-Dihydroxybenzoic Acid 155.033884672 0+ OC(=O)C1=C(O)C=C(O)C=C1 InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11) 0.0 C7H6O4 UIAFKZKHHVMJGS-UHFFFAOYSA-N UIAFKZKHHVMJGS Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-23d683a9e7a7474aafdd8081f19ba882
600 1 143.106 0 143.106 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 29 GNPS2-PRIVATE-5898d24934f14912a628d27a2cfb0444 600.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 477610.0 0.0 0.0 7.0 0.0 143.106 0.0 temp/specs_ms.mgf600 1.0 7-Hydroxyoctanoic acid 143.106104372 0+ CC(O)CCCCCC(O)=O InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11) 0.0 C8H16O3 OFCMTSZRXXFMBQ-UHFFFAOYSA-N OFCMTSZRXXFMBQ Organic acids and derivatives Hydroxy acids and derivatives Medium-chain hydroxy acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5898d24934f14912a628d27a2cfb0444
601 1 151.037 1 151.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 72 GNPS2-PRIVATE-1666b92c8c6d40a08759bcb01d3e7913 601.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 47609.2 0.0 0.0 7.0 0.0 151.037 1.0 temp/specs_ms.mgf601 1.0 3-Hydroxy-4,5-dimethyl-2(5H)-furanone 151.036562116 1+ CC1OC(=O)C(O)=C1C InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3 0.0 C6H8O3 UNYNVICDCJHOPO-UHFFFAOYSA-N UNYNVICDCJHOPO Organoheterocyclic compounds Dihydrofurans Furanones mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1666b92c8c6d40a08759bcb01d3e7913
602 1 210.075 0 210.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 16 GNPS2-PRIVATE-a3179e7a3050466ebefa04907d1e4f77 602.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990567 754723.0 0.0 0.0 9.0 0.0 210.075 0.0 temp/specs_ms.mgf602 1.0 1,3,7-Trimethyluric acid 210.07529018 0+ CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) 0.0 C8H10N4O3 BYXCFUMGEBZDDI-UHFFFAOYSA-N BYXCFUMGEBZDDI Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a3179e7a3050466ebefa04907d1e4f77
603 1 211.083 1 211.083 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 16 GNPS2-PRIVATE-047e4487016646f59c133b3e90b8569e 603.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992202 1364850.0 0.0 0.0 9.0 0.0 211.083 1.0 temp/specs_ms.mgf603 1.0 1,3,7-Trimethyluric acid 211.08256618 1+ CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14) 0.0 C8H10N4O3 BYXCFUMGEBZDDI-UHFFFAOYSA-N BYXCFUMGEBZDDI Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-047e4487016646f59c133b3e90b8569e
604 1 245.077 1 245.077 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 79 GNPS2-PRIVATE-eaea85f342bd484996cfd357d92527e3 604.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2633280.0 0.0 0.0 11.0 0.0 245.077 1.0 temp/specs_ms.mgf604 1.0 Pseudouridine 245.076812104 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 0.0 C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eaea85f342bd484996cfd357d92527e3
605 1 227.066 0 227.066 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 79 GNPS2-PRIVATE-cc4b90b5ddaf468f9057e41182f21e0a 605.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 93547.3 0.0 0.0 10.0 0.0 227.066 0.0 temp/specs_ms.mgf605 1.0 Pseudouridine 227.065696104 0+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 0.0 C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cc4b90b5ddaf468f9057e41182f21e0a
606 1 511.128 1 511.128 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2e415b28a91e409e81e6abb31f8c9b64 606.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18042.0 0.0 0.0 19.0 0.0 511.128 1.0 temp/specs_ms.mgf606 1.0 Pseudouridine 511.128290208 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 0.0 C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2e415b28a91e409e81e6abb31f8c9b64
607 1 267.059 1 267.059 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-574a6d6352b043519b3bb72f8b2e3b84 607.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18101.6 0.0 0.0 9.0 0.0 267.059 1.0 temp/specs_ms.mgf607 1.0 Pseudouridine 267.058754104 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 0.0 C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-574a6d6352b043519b3bb72f8b2e3b84
608 1 209.056 1 209.056 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 79 GNPS2-PRIVATE-3a86a324036746edaec2b60b2bd70297 608.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2528540.0 0.0 0.0 10.0 0.0 209.056 1.0 temp/specs_ms.mgf608 1.0 Pseudouridine 209.055672104 1+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 0.0 C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3a86a324036746edaec2b60b2bd70297
609 1 283.033 0 283.033 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-77f2e44c3bc24b98a38bef7c123c1ec9 609.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15348.5 0.0 0.0 9.0 0.0 283.033 0.0 temp/specs_ms.mgf609 1.0 Pseudouridine 283.03269410400003 0+ OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 0.0 C9H12N2O6 PTJWIQPHWPFNBW-GBNDHIKLSA-N PTJWIQPHWPFNBW Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-77f2e44c3bc24b98a38bef7c123c1ec9
610 1 373.112 1 373.112 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-f0ee105d84e24f9dbbee8ca5b2cbb38e 610.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 369611.0 0.0 0.0 12.0 0.0 373.112 1.0 temp/specs_ms.mgf610 1.0 Monotropein 373.1123715239999 1+ OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23) 0.0 C16H22O11 HPWWQPXTUDMRBI-UHFFFAOYSA-N HPWWQPXTUDMRBI Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f0ee105d84e24f9dbbee8ca5b2cbb38e
611 1 413.105 1 413.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 39 GNPS2-PRIVATE-fe3a8b801cb7442f91551c77de1500ed 611.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.989704 370396.0 0.0 0.0 14.0 0.0 413.105 1.0 temp/specs_ms.mgf611 1.0 Monotropein 413.1054295239999 1+ OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23) 0.0 C16H22O11 HPWWQPXTUDMRBI-UHFFFAOYSA-N HPWWQPXTUDMRBI Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fe3a8b801cb7442f91551c77de1500ed
612 1 429.079 1 429.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-7999e5a80daa4e60840f72f98a00bdac 612.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21983.0 0.0 0.0 12.0 0.0 429.079 1.0 temp/specs_ms.mgf612 1.0 Monotropein 429.0793695239999 1+ OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23) 0.0 C16H22O11 HPWWQPXTUDMRBI-UHFFFAOYSA-N HPWWQPXTUDMRBI Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Iridoids monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7999e5a80daa4e60840f72f98a00bdac
613 1 667.229 1 667.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 24 GNPS2-PRIVATE-2e706c676b1b4cbfa6363a642f859c87 613.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 262236.0 0.0 0.0 19.0 0.0 667.229 1.0 temp/specs_ms.mgf613 1.0 Maltotetraose 667.229134364 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 0.0 C24H42O21 LUEWUZLMQUOBSB-AYQJAVFRSA-N LUEWUZLMQUOBSB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2e706c676b1b4cbfa6363a642f859c87
614 1 649.218 1 649.218 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 24 GNPS2-PRIVATE-794b7e3f02314330b51397a775b6a5f4 614.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 184975.0 0.0 0.0 15.0 0.0 649.218 1.0 temp/specs_ms.mgf614 1.0 Maltotetraose 649.2180183639999 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 0.0 C24H42O21 LUEWUZLMQUOBSB-AYQJAVFRSA-N LUEWUZLMQUOBSB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-794b7e3f02314330b51397a775b6a5f4
615 1 689.211 1 689.211 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 39 GNPS2-PRIVATE-c4289937f24447149a977bdd6d10d072 615.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 178083.0 0.0 0.0 17.0 0.0 689.211 1.0 temp/specs_ms.mgf615 1.0 Maltotetraose 689.211076364 1+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1 0.0 C24H42O21 LUEWUZLMQUOBSB-AYQJAVFRSA-N LUEWUZLMQUOBSB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c4289937f24447149a977bdd6d10d072
616 1 255.157 1 255.157 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 110 GNPS2-PRIVATE-1c575261d04845089c2f0b6264b19ec5 616.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 54505.6 0.0 0.0 12.0 0.0 255.157 1.0 temp/specs_ms.mgf616 1.0 n-Butyl acetate 255.156677248 1+ CCCCOC(C)=O InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3 0.0 C6H12O2 DKPFZGUDAPQIHT-UHFFFAOYSA-N DKPFZGUDAPQIHT Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1c575261d04845089c2f0b6264b19ec5
617 1 122.027 0 122.027 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-afb83695edce4c8c86ce320f8c98a312 617.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997794 4830350.0 0.0 0.0 5.0 0.0 122.027 0.0 temp/specs_ms.mgf617 1.0 D-Cysteine 122.027025464 0+ N[C@H](CS)C(O)=O InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m1/s1 0.0 C3H7NO2S XUJNEKJLAYXESH-UWTATZPHSA-N XUJNEKJLAYXESH Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-afb83695edce4c8c86ce320f8c98a312
618 1 124.076 1 124.076 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e4772e211c004253a80496ac8b99a42b 618.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.928051 23265.1 0.0 0.0 5.0 0.0 124.076 1.0 temp/specs_ms.mgf618 1.0 p-Anisidine 124.075689908 1+ COC1=CC=C(N)C=C1 InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3 0.0 C7H9NO BHAAPTBBJKJZER-UHFFFAOYSA-N BHAAPTBBJKJZER Benzenoids Phenol ethers Aminophenyl ethers Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e4772e211c004253a80496ac8b99a42b
619 1 168.102 1 168.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-efcbf1a91ebd4d468c6f5011b7c5633f 619.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2120510.0 0.0 0.0 11.0 0.0 168.102 1.0 temp/specs_ms.mgf619 1.0 D-synephrine 168.101904656 1+ CNC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 0.0 C9H13NO2 YRCWQPVGYLYSOX-VIFPVBQESA-N YRCWQPVGYLYSOX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-efcbf1a91ebd4d468c6f5011b7c5633f
620 1 150.091 1 150.091 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-9c5d9474367e4ecc9134d4a52ea435b3 620.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.90685 5582960.0 0.0 0.0 5.0 0.0 150.091 1.0 temp/specs_ms.mgf620 1.0 D-synephrine 150.090788656 1+ CNC[C@H](O)C1=CC=C(O)C=C1 InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1 0.0 C9H13NO2 YRCWQPVGYLYSOX-VIFPVBQESA-N YRCWQPVGYLYSOX Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9c5d9474367e4ecc9134d4a52ea435b3
621 1 188.176 1 188.176 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-bdeb05b3b1c045ab9bd451580fe0f884 621.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 770832.0 0.0 0.0 10.0 0.0 188.176 1.0 temp/specs_ms.mgf621 1.0 N1-Acetylspermidine 188.175738292 1+ CC(=O)NCCCNCCCCN InChI=1S/C9H21N3O/c1-9(13)12-8-4-7-11-6-3-2-5-10/h11H,2-8,10H2,1H3,(H,12,13) 0.0 C9H21N3O MQTAVJHICJWXBR-UHFFFAOYSA-N MQTAVJHICJWXBR Organic acids and derivatives Carboximidic acids and derivatives Carboximidic acids Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bdeb05b3b1c045ab9bd451580fe0f884
622 1 411.075 1 411.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-8f91b42733c945379db83a2d80025f78 622.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 79241.9 0.0 0.0 19.0 0.0 411.075 1.0 temp/specs_ms.mgf622 1.0 Pectic acid 411.07452332 1+ O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1 0.0 C6H10O7 AEMOLEFTQBMNLQ-BKBMJHBISA-N AEMOLEFTQBMNLQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8f91b42733c945379db83a2d80025f78
623 1 217.032 1 217.032 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-dc93972df39940d381ae87d43e735eed 623.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991595 118174.0 0.0 0.0 13.0 0.0 217.032 1.0 temp/specs_ms.mgf623 1.0 Pectic acid 217.03187066 1+ O[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)C(O)=O InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6-/m0/s1 0.0 C6H10O7 AEMOLEFTQBMNLQ-BKBMJHBISA-N AEMOLEFTQBMNLQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dc93972df39940d381ae87d43e735eed
624 1 196.074 1 196.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e417e35eff144e6493b5fb3ddecf1fbe 624.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 70529.2 0.0 0.0 7.0 0.0 196.074 1.0 temp/specs_ms.mgf624 1.0 Homoveratric acid 196.073558864 1+ COC1=CC=C(CC(O)=O)C=C1OC InChI=1S/C10H12O4/c1-13-8-4-3-7(6-10(11)12)5-9(8)14-2/h3-5H,6H2,1-2H3,(H,11,12) 0.0 C10H12O4 WUAXWQRULBZETB-UHFFFAOYSA-N WUAXWQRULBZETB Benzenoids Benzene and substituted derivatives Methoxybenzenes Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e417e35eff144e6493b5fb3ddecf1fbe
625 1 201.984 0 201.984 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 102 GNPS2-PRIVATE-05e1cea405934350b912ee0c16c2383e 625.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3923360.0 0.0 0.0 10.0 0.0 201.984 0.0 temp/specs_ms.mgf625 1.0 Cysteine-S-sulfate 201.983840324 0+ N[C@@H](CSS(O)(=O)=O)C(O)=O InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1 0.0 C3H7NO5S2 NOKPBJYHPHHWAN-REOHCLBHSA-N NOKPBJYHPHHWAN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-05e1cea405934350b912ee0c16c2383e
626 1 254.088 1 254.088 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ac33eae72ec1428399da2bb45ee0459e 626.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4008960.0 0.0 0.0 12.0 0.0 254.088 1.0 temp/specs_ms.mgf626 1.0 Neopterin 254.088379832 1+ NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) 0.0 C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N BMQYVXCPAOLZOK Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac33eae72ec1428399da2bb45ee0459e
627 1 529.151 1 529.151 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1a5db2d920b943f6b81a8daad03e06e6 627.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36980.7 0.0 0.0 8.0 0.0 529.151 1.0 temp/specs_ms.mgf627 1.0 Neopterin 529.151425664 1+ NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) 0.0 C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N BMQYVXCPAOLZOK Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1a5db2d920b943f6b81a8daad03e06e6
628 1 276.07 0 276.07 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-aa61f07a1d0140ab89bb27b8324f8e7d 628.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 50312.7 0.0 0.0 10.0 0.0 276.07 0.0 temp/specs_ms.mgf628 1.0 Neopterin 276.070321832 0+ NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) 0.0 C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N BMQYVXCPAOLZOK Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aa61f07a1d0140ab89bb27b8324f8e7d
629 1 218.067 0 218.067 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 147 GNPS2-PRIVATE-1195ecbfe05c4ac682433530d828e181 629.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 154606.0 0.0 0.0 10.0 0.0 218.067 0.0 temp/specs_ms.mgf629 1.0 Neopterin 218.067239832 0+ NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) 0.0 C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N BMQYVXCPAOLZOK Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1195ecbfe05c4ac682433530d828e181
630 1 507.169 1 507.169 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-2ba088e4a4aa4d2fb175535ca9384f1a 630.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 152703.0 0.0 0.0 19.0 0.0 507.169 1.0 temp/specs_ms.mgf630 1.0 Neopterin 507.169483664 1+ NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1 InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18) 0.0 C9H11N5O4 BMQYVXCPAOLZOK-UHFFFAOYSA-N BMQYVXCPAOLZOK Organoheterocyclic compounds Pteridines and derivatives Pterins and derivatives Pseudoalkaloids pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2ba088e4a4aa4d2fb175535ca9384f1a
631 1 259.104 0 259.104 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 6 GNPS2-PRIVATE-6c7a22930136436ea36c69233052a5d7 631.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994233 2059220.0 0.0 0.0 12.0 0.0 259.104 0.0 temp/specs_ms.mgf631 1.0 AICA-riboside 259.103695548 0+ NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 0.0 C9H14N4O5 RTRQQBHATOEIAF-UUOKFMHZSA-N RTRQQBHATOEIAF Nucleosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6c7a22930136436ea36c69233052a5d7
632 1 539.182 1 539.182 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b1221d2c6b794f3f911e1498d5f68b7b 632.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 129569.0 0.0 0.0 11.0 0.0 539.182 1.0 temp/specs_ms.mgf632 1.0 AICA-riboside 539.1820570960001 1+ NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 0.0 C9H14N4O5 RTRQQBHATOEIAF-UUOKFMHZSA-N RTRQQBHATOEIAF Nucleosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b1221d2c6b794f3f911e1498d5f68b7b
633 1 281.086 1 281.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a22ee0cbd7c8434282c70614e4cc1077 633.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 140857.0 0.0 0.0 14.0 0.0 281.086 1.0 temp/specs_ms.mgf633 1.0 AICA-riboside 281.085637548 1+ NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 0.0 C9H14N4O5 RTRQQBHATOEIAF-UUOKFMHZSA-N RTRQQBHATOEIAF Nucleosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a22ee0cbd7c8434282c70614e4cc1077
634 1 517.2 1 517.2 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 6 GNPS2-PRIVATE-fcdc40cc29424b39b4a4c55ec2db60a5 634.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22177.8 0.0 0.0 15.0 0.0 517.2 1.0 temp/specs_ms.mgf634 1.0 AICA-riboside 517.2001150960001 1+ NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1 0.0 C9H14N4O5 RTRQQBHATOEIAF-UUOKFMHZSA-N RTRQQBHATOEIAF Nucleosides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fcdc40cc29424b39b4a4c55ec2db60a5
635 1 823.411 1 823.411 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-bfa8c3e2f4154562b454c7948a29e3aa 635.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1836130.0 0.0 0.0 31.0 0.0 823.411 1.0 temp/specs_ms.mgf635 1.0 Glycyrrhizin 823.4110619040002 1+ CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) 0.0 C42H62O16 LPLVUJXQOOQHMX-UHFFFAOYSA-N LPLVUJXQOOQHMX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bfa8c3e2f4154562b454c7948a29e3aa
636 1 845.393 1 845.393 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-9cbc5d56e9e34424a9dea756568ac64e 636.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 405887.0 0.0 0.0 42.0 0.0 845.393 1.0 temp/specs_ms.mgf636 1.0 Glycyrrhizin 845.3930039040002 1+ CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54) 0.0 C42H62O16 LPLVUJXQOOQHMX-UHFFFAOYSA-N LPLVUJXQOOQHMX Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9cbc5d56e9e34424a9dea756568ac64e
637 1 183.065 1 183.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-51878595d94b4b6badbda22e0136a11e 637.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996869 1103670.0 0.0 0.0 8.0 0.0 183.065 1.0 temp/specs_ms.mgf637 1.0 2,6-Dimethoxybenzoic acid 183.0651848 1+ COC1=CC=CC(OC)=C1C(O)=O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 0.0 C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-51878595d94b4b6badbda22e0136a11e
638 1 165.054 1 165.054 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b902ec4fa8a34653a16f5c3ef60d8557 638.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.919778 74844.2 0.0 0.0 5.0 0.0 165.054 1.0 temp/specs_ms.mgf638 1.0 2,6-Dimethoxybenzoic acid 165.0540688 1+ COC1=CC=CC(OC)=C1C(O)=O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 0.0 C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b902ec4fa8a34653a16f5c3ef60d8557
639 1 387.105 1 387.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ac7275c995ef4beaa8aa7f20c8c605ed 639.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 69814.9 0.0 0.0 12.0 0.0 387.105 1.0 temp/specs_ms.mgf639 1.0 2,6-Dimethoxybenzoic acid 387.1050356 1+ COC1=CC=CC(OC)=C1C(O)=O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 0.0 C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac7275c995ef4beaa8aa7f20c8c605ed
640 1 205.047 0 205.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c6ad86635b8642ec81ccf8149e938d1a 640.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.96872 8494.24 0.0 0.0 11.0 0.0 205.047 0.0 temp/specs_ms.mgf640 1.0 2,6-Dimethoxybenzoic acid 205.0471268 0+ COC1=CC=CC(OC)=C1C(O)=O InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11) 0.0 C9H10O4 MBIZFBDREVRUHY-UHFFFAOYSA-N MBIZFBDREVRUHY Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6ad86635b8642ec81ccf8149e938d1a
641 1 190.111 0 190.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ab9d967deb3649dd97551ee5c8e3c8ba 641.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.851267 32435.6 0.0 0.0 9.0 0.0 190.111 0.0 temp/specs_ms.mgf641 1.0 5-Methoxytryptamine 190.110613068 0+ COC1=CC2=C(NC=C2CCN)C=C1 InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 0.0 C11H14N2O JTEJPPKMYBDEMY-UHFFFAOYSA-N JTEJPPKMYBDEMY Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ab9d967deb3649dd97551ee5c8e3c8ba
642 1 191.118 1 191.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 4 GNPS2-PRIVATE-113633a47af440e099e75149acdc03be 642.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997797 2192690.0 0.0 0.0 10.0 0.0 191.118 1.0 temp/specs_ms.mgf642 1.0 5-Methoxytryptamine 191.117889068 1+ COC1=CC2=C(NC=C2CCN)C=C1 InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 0.0 C11H14N2O JTEJPPKMYBDEMY-UHFFFAOYSA-N JTEJPPKMYBDEMY Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-113633a47af440e099e75149acdc03be
643 1 403.21 1 403.21 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-8b7f9705dfd44001b06147b871d0daa2 643.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 26682.0 0.0 0.0 13.0 0.0 403.21 1.0 temp/specs_ms.mgf643 1.0 5-Methoxytryptamine 403.210444136 1+ COC1=CC2=C(NC=C2CCN)C=C1 InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 0.0 C11H14N2O JTEJPPKMYBDEMY-UHFFFAOYSA-N JTEJPPKMYBDEMY Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8b7f9705dfd44001b06147b871d0daa2
644 1 381.229 1 381.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a26ff6902ee440a5854c616686f24d51 644.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 116509.0 0.0 0.0 11.0 0.0 381.229 1.0 temp/specs_ms.mgf644 1.0 5-Methoxytryptamine 381.228502136 1+ COC1=CC2=C(NC=C2CCN)C=C1 InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3 0.0 C11H14N2O JTEJPPKMYBDEMY-UHFFFAOYSA-N JTEJPPKMYBDEMY Organoheterocyclic compounds Indoles and derivatives Tryptamines and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a26ff6902ee440a5854c616686f24d51
645 1 341.087 1 341.087 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 24 GNPS2-PRIVATE-17515eb2b04842df8a5341d776deef3a 645.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8510310.0 0.0 0.0 12.0 0.0 341.087 1.0 temp/specs_ms.mgf645 1.0 Aesculin 341.0867080919999 1+ OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 0.0 C15H16O9 XHCADAYNFIFUHF-UHFFFAOYSA-N XHCADAYNFIFUHF Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-17515eb2b04842df8a5341d776deef3a
646 1 703.148 1 703.148 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-01303dff1f1f4b96aeb3cb524fbf564f 646.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 36944.1 0.0 0.0 17.0 0.0 703.148 1.0 temp/specs_ms.mgf646 1.0 Aesculin 703.1480821839999 1+ OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 0.0 C15H16O9 XHCADAYNFIFUHF-UHFFFAOYSA-N XHCADAYNFIFUHF Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-01303dff1f1f4b96aeb3cb524fbf564f
647 1 363.069 1 363.069 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f5338c735e804312b7e10b5314f32c1c 647.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 5772.68 0.0 0.0 10.0 0.0 363.069 1.0 temp/specs_ms.mgf647 1.0 Aesculin 363.0686500919999 1+ OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 0.0 C15H16O9 XHCADAYNFIFUHF-UHFFFAOYSA-N XHCADAYNFIFUHF Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f5338c735e804312b7e10b5314f32c1c
648 1 681.166 1 681.166 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c82a9c3f41d54f219b636ddd2626af2f 648.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 30630.9 0.0 0.0 14.0 0.0 681.166 1.0 temp/specs_ms.mgf648 1.0 Aesculin 681.1661401839999 1+ OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2 0.0 C15H16O9 XHCADAYNFIFUHF-UHFFFAOYSA-N XHCADAYNFIFUHF Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c82a9c3f41d54f219b636ddd2626af2f
649 1 419.134 1 419.134 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 127 GNPS2-PRIVATE-538aad88d6d542c8808a26f3753a92a8 649.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 709138.0 0.0 0.0 18.0 0.0 419.134 1.0 temp/specs_ms.mgf649 1.0 Aloin 419.1336582839999 1+ OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 0.0 C21H22O9 AFHJQYHRLPMKHU-UHFFFAOYSA-N AFHJQYHRLPMKHU Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-538aad88d6d542c8808a26f3753a92a8
650 1 401.123 1 401.123 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 127 GNPS2-PRIVATE-ea3683e25c264655aade240f1c62207c 650.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 251635.0 0.0 0.0 16.0 0.0 401.123 1.0 temp/specs_ms.mgf650 1.0 Aloin 401.1225422839999 1+ OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 0.0 C21H22O9 AFHJQYHRLPMKHU-UHFFFAOYSA-N AFHJQYHRLPMKHU Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ea3683e25c264655aade240f1c62207c
651 1 859.242 1 859.242 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-0b8e795840974a479e3be2e1be796c6a 651.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 103778.0 0.0 0.0 10.0 0.0 859.242 1.0 temp/specs_ms.mgf651 1.0 Aloin 859.2419825679999 1+ OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 0.0 C21H22O9 AFHJQYHRLPMKHU-UHFFFAOYSA-N AFHJQYHRLPMKHU Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0b8e795840974a479e3be2e1be796c6a
652 1 441.116 1 441.116 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c2843d27acbd48c8b817c6050956047e 652.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 19362.0 0.0 0.0 11.0 0.0 441.116 1.0 temp/specs_ms.mgf652 1.0 Aloin 441.1156002839999 1+ OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 0.0 C21H22O9 AFHJQYHRLPMKHU-UHFFFAOYSA-N AFHJQYHRLPMKHU Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c2843d27acbd48c8b817c6050956047e
653 1 457.09 1 457.09 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-5135f08b62b548a493766804537869c9 653.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 24650.6 0.0 0.0 13.0 0.0 457.09 1.0 temp/specs_ms.mgf653 1.0 Aloin 457.089540284 1+ OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2 0.0 C21H22O9 AFHJQYHRLPMKHU-UHFFFAOYSA-N AFHJQYHRLPMKHU Polycyclic aromatic polyketides Anthraquinones and anthrones Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5135f08b62b548a493766804537869c9
654 1 465.103 1 465.103 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 24 GNPS2-PRIVATE-e77b42212e2645b8b1703cff47d25f9a 654.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 433259.0 0.0 0.0 21.0 0.0 465.103 1.0 temp/specs_ms.mgf654 1.0 Quercetin 3-galactoside 465.1027520799999 1+ OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 0.0 C21H20O12 OVSQVDMCBVZWGM-DTGCRPNFSA-N OVSQVDMCBVZWGM Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e77b42212e2645b8b1703cff47d25f9a
655 1 487.085 1 487.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 58 GNPS2-PRIVATE-993588f127f641c08d81f06401db69e7 655.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 81160.2 0.0 0.0 13.0 0.0 487.085 1.0 temp/specs_ms.mgf655 1.0 Quercetin 3-galactoside 487.0846940799999 1+ OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1 0.0 C21H20O12 OVSQVDMCBVZWGM-DTGCRPNFSA-N OVSQVDMCBVZWGM Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-993588f127f641c08d81f06401db69e7
656 1 187.039 1 187.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-2c4c120cecaa49d0a8e9958c163e7c84 656.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.987079 312783.0 0.0 0.0 8.0 0.0 187.039 1.0 temp/specs_ms.mgf656 1.0 Angelicin 187.038970052 1+ [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H 0.0 C11H6O3 XDROKJSWHURZGO-UHFFFAOYSA-N XDROKJSWHURZGO Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2c4c120cecaa49d0a8e9958c163e7c84
657 1 395.053 1 395.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-23b61f6d39f6433f9923b346f1218c73 657.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 27286.3 0.0 0.0 10.0 0.0 395.053 1.0 temp/specs_ms.mgf657 1.0 Angelicin 395.052606104 1+ [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H 0.0 C11H6O3 XDROKJSWHURZGO-UHFFFAOYSA-N XDROKJSWHURZGO Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-23b61f6d39f6433f9923b346f1218c73
658 1 373.071 1 373.071 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-e11f034b8c31434b8f30a5b258e0919b 658.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 146875.0 0.0 0.0 24.0 0.0 373.071 1.0 temp/specs_ms.mgf658 1.0 Angelicin 373.070664104 1+ [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H 0.0 C11H6O3 XDROKJSWHURZGO-UHFFFAOYSA-N XDROKJSWHURZGO Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e11f034b8c31434b8f30a5b258e0919b
659 1 411.027 1 411.027 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6cf5db6d69424e54a181ca7ff8a72e02 659.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18920.0 0.0 0.0 11.0 0.0 411.027 1.0 temp/specs_ms.mgf659 1.0 Angelicin 411.026546104 1+ [H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H] InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H 0.0 C11H6O3 XDROKJSWHURZGO-UHFFFAOYSA-N XDROKJSWHURZGO Phenylpropanoids and polyketides Coumarins and derivatives Furanocoumarins Coumarins Furocoumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6cf5db6d69424e54a181ca7ff8a72e02
660 1 173.096 0 173.096 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-609a61d6283e4cfe9e98f4240e69f0d8 660.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.967539 52001.3 0.0 0.0 8.0 0.0 173.096 0.0 temp/specs_ms.mgf660 1.0 (S)-3-Butyl-1(3H)-isobenzofuranone 173.095539688 0+ CCCCC1OC(=O)C2=C1C=CC=C2 InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3,8H2,1H3 0.0 C12H14O2 HJXMNVQARNZTEE-UHFFFAOYSA-N HJXMNVQARNZTEE Organoheterocyclic compounds Benzofurans Benzofuranones Cyclic polyketides Phthalide derivatives Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-609a61d6283e4cfe9e98f4240e69f0d8
661 1 268.037 0 268.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-22b53f62e6484d21abef55cc8b92e689 661.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.967264 134132.0 0.0 0.0 12.0 0.0 268.037 0.0 temp/specs_ms.mgf661 1.0 Coumesterol 268.03717335600004 0+ OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H 0.0 C15H8O5 ZZIALNLLNHEQPJ-UHFFFAOYSA-N ZZIALNLLNHEQPJ Phenylpropanoids and polyketides Isoflavonoids Coumestans Isoflavonoids Coumestan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-22b53f62e6484d21abef55cc8b92e689
662 1 269.044 1 269.044 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-d3e1b5ed764f466fa9d7162ff8e2fbe8 662.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.996369 443826.0 0.0 0.0 13.0 0.0 269.044 1.0 temp/specs_ms.mgf662 1.0 Coumesterol 269.04444935600003 1+ OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H 0.0 C15H8O5 ZZIALNLLNHEQPJ-UHFFFAOYSA-N ZZIALNLLNHEQPJ Phenylpropanoids and polyketides Isoflavonoids Coumestans Isoflavonoids Coumestan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d3e1b5ed764f466fa9d7162ff8e2fbe8
663 1 559.064 1 559.064 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f4d242e29cdf473b859571ead0cd25a6 663.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 39444.5 0.0 0.0 15.0 0.0 559.064 1.0 temp/specs_ms.mgf663 1.0 Coumesterol 559.0635647120001 1+ OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H 0.0 C15H8O5 ZZIALNLLNHEQPJ-UHFFFAOYSA-N ZZIALNLLNHEQPJ Phenylpropanoids and polyketides Isoflavonoids Coumestans Isoflavonoids Coumestan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f4d242e29cdf473b859571ead0cd25a6
664 1 291.026 1 291.026 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-12e7027177da48179b7d8ba6120ddc1c 664.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 18935.2 0.0 0.0 11.0 0.0 291.026 1.0 temp/specs_ms.mgf664 1.0 Coumesterol 291.02639135600003 1+ OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2 InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H 0.0 C15H8O5 ZZIALNLLNHEQPJ-UHFFFAOYSA-N ZZIALNLLNHEQPJ Phenylpropanoids and polyketides Isoflavonoids Coumestans Isoflavonoids Coumestan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-12e7027177da48179b7d8ba6120ddc1c
665 1 303.159 1 303.159 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-eeb57f60063f42ea865e382b74b9b877 665.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 12619.1 0.0 0.0 14.0 0.0 303.159 1.0 temp/specs_ms.mgf665 1.0 Enterodiol 303.159085184 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 0.0 C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eeb57f60063f42ea865e382b74b9b877
666 1 285.148 1 285.148 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-6125151ad41e4aaf945835282f885643 666.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 167720.0 0.0 0.0 11.0 0.0 285.148 1.0 temp/specs_ms.mgf666 1.0 Enterodiol 285.147969184 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 0.0 C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6125151ad41e4aaf945835282f885643
667 1 627.293 1 627.293 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-9093f03ca03b423aaccb433927bba3c7 667.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 63195.8 0.0 0.0 7.0 0.0 627.293 1.0 temp/specs_ms.mgf667 1.0 Enterodiol 627.292836368 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 0.0 C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9093f03ca03b423aaccb433927bba3c7
668 1 325.141 1 325.141 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a7798cf1682145c88e5133872f39107b 668.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 17432.2 0.0 0.0 10.0 0.0 325.141 1.0 temp/specs_ms.mgf668 1.0 Enterodiol 325.141027184 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 0.0 C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a7798cf1682145c88e5133872f39107b
669 1 267.138 1 267.138 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ecda69cdcf3843a29257edfd0b6dfe61 669.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 228916.0 0.0 0.0 8.0 0.0 267.138 1.0 temp/specs_ms.mgf669 1.0 Enterodiol 267.137945184 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 0.0 C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ecda69cdcf3843a29257edfd0b6dfe61
670 1 605.311 1 605.311 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-2c2c6c9f3f1243bd869e17ba6f3bb7b3 670.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1354880.0 0.0 0.0 10.0 0.0 605.311 1.0 temp/specs_ms.mgf670 1.0 Enterodiol 605.310894368 1+ OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1 InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1 0.0 C18H22O4 DWONJCNDULPHLV-HOTGVXAUSA-N DWONJCNDULPHLV Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2c2c6c9f3f1243bd869e17ba6f3bb7b3
671 1 336.123 1 336.123 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c0b14edf57a547b3beb7343e613b08b7 671.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.974369 17941400.0 0.0 0.0 10.0 0.0 336.123 1.0 temp/specs_ms.mgf671 1.0 Berberine 336.12303447609 1+ COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 0.0 YBHILYKTIRIUTE-UHFFFAOYSA-N YBHILYKTIRIUTE mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c0b14edf57a547b3beb7343e613b08b7
672 1 301.109 1 301.109 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-9dbaac7fc28f4584b5463e33f3f50130 672.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 546542.0 0.0 0.0 13.0 0.0 301.109 1.0 temp/specs_ms.mgf672 1.0 Berberine 301.10917047609 1+ COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1 0.0 YBHILYKTIRIUTE-UHFFFAOYSA-N YBHILYKTIRIUTE mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9dbaac7fc28f4584b5463e33f3f50130
673 1 433.113 1 433.113 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 53 GNPS2-PRIVATE-f301df2a633b4e8ba3021faf9e4b23bf 673.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1215380.0 0.0 0.0 16.0 0.0 433.113 1.0 temp/specs_ms.mgf673 1.0 Cosmosiin 433.1129228399999 1+ OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O10 KMOUJOKENFFTPU-QNDFHXLGSA-N KMOUJOKENFFTPU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f301df2a633b4e8ba3021faf9e4b23bf
674 1 887.201 1 887.201 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-61b349ffd07f4b51a66507ec2f5700d9 674.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 288044.0 0.0 0.0 13.0 0.0 887.201 1.0 temp/specs_ms.mgf674 1.0 Cosmosiin 887.2005116799999 1+ OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O10 KMOUJOKENFFTPU-QNDFHXLGSA-N KMOUJOKENFFTPU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61b349ffd07f4b51a66507ec2f5700d9
675 1 455.095 1 455.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-de87e19a07c943269180342621cd20f6 675.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 22370.0 0.0 0.0 13.0 0.0 455.095 1.0 temp/specs_ms.mgf675 1.0 Cosmosiin 455.0948648399999 1+ OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O10 KMOUJOKENFFTPU-QNDFHXLGSA-N KMOUJOKENFFTPU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-de87e19a07c943269180342621cd20f6
676 1 865.219 1 865.219 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-aaa2c7b9edd14e60aa90d5b1b1f7357b 676.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 75768.1 0.0 0.0 8.0 0.0 865.219 1.0 temp/specs_ms.mgf676 1.0 Cosmosiin 865.2185696799999 1+ OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H20O10 KMOUJOKENFFTPU-QNDFHXLGSA-N KMOUJOKENFFTPU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aaa2c7b9edd14e60aa90d5b1b1f7357b
677 1 539.097 1 539.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f1c697e82f0649cca783134b54cba5d7 677.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991921 632606.0 0.0 0.0 31.0 0.0 539.097 1.0 temp/specs_ms.mgf677 1.0 Amentoflavone 539.097272776 1+ OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C(=C2O1)C1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C30H18O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-12,31-36H 0.0 C30H18O10 YUSWMAULDXZHPY-UHFFFAOYSA-N YUSWMAULDXZHPY Phenylpropanoids and polyketides Flavonoids Biflavonoids and polyflavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f1c697e82f0649cca783134b54cba5d7
678 1 959.521 1 959.521 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 14 GNPS2-PRIVATE-2fdba8a62aa3412fb52995d1dc32f746 678.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 851738.0 0.0 0.0 34.0 0.0 959.521 1.0 temp/specs_ms.mgf678 1.0 Asiaticoside 959.5210062760004 1+ CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 0.0 C48H78O19 WYQVAPGDARQUBT-UHFFFAOYSA-N WYQVAPGDARQUBT Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2fdba8a62aa3412fb52995d1dc32f746
679 1 981.503 1 981.503 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 52 GNPS2-PRIVATE-a318e5e211f6418aa0ac23ff949d60eb 679.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.997642 1179580.0 0.0 0.0 24.0 0.0 981.503 1.0 temp/specs_ms.mgf679 1.0 Asiaticoside 981.5029482760004 1+ CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3 0.0 C48H78O19 WYQVAPGDARQUBT-UHFFFAOYSA-N WYQVAPGDARQUBT Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Ursane and Taraxastane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a318e5e211f6418aa0ac23ff949d60eb
680 1 189.079 0 189.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f0ac64dbece04f6f8fe567c044d19746 680.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 173790.0 0.0 0.0 10.0 0.0 189.079 0.0 temp/specs_ms.mgf680 1.0 Methyl 3-indolyacetate 189.078978592 0+ COC(=O)CC1=CNC2=C1C=CC=C2 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 0.0 C11H11NO2 KTHADMDGDNYQRX-UHFFFAOYSA-N KTHADMDGDNYQRX Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f0ac64dbece04f6f8fe567c044d19746
681 1 190.086 1 190.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 133 GNPS2-PRIVATE-135c59c802ca46ef9776823f5c6530a1 681.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 222919.0 0.0 0.0 8.0 0.0 190.086 1.0 temp/specs_ms.mgf681 1.0 Methyl 3-indolyacetate 190.086254592 1+ COC(=O)CC1=CNC2=C1C=CC=C2 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 0.0 C11H11NO2 KTHADMDGDNYQRX-UHFFFAOYSA-N KTHADMDGDNYQRX Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-135c59c802ca46ef9776823f5c6530a1
682 1 194.081 1 194.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-8f96165ce3444f11bb5e6824fbea937c 682.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.998474 600029.0 0.0 0.0 8.0 0.0 194.081 1.0 temp/specs_ms.mgf682 1.0 Phenylacetylglycine 194.081169212 1+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) 0.0 C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8f96165ce3444f11bb5e6824fbea937c
683 1 176.07 1 176.07 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 11 GNPS2-PRIVATE-3a928d29d7e84fb39044bfb6285f84dd 683.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.992654 100421.0 0.0 0.0 11.0 0.0 176.07 1.0 temp/specs_ms.mgf683 1.0 Phenylacetylglycine 176.070053212 1+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) 0.0 C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3a928d29d7e84fb39044bfb6285f84dd
684 1 409.137 0 409.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-4face8572b134194b5e4b7702f71436d 684.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 251226.0 0.0 0.0 19.0 0.0 409.137 0.0 temp/specs_ms.mgf684 1.0 Phenylacetylglycine 409.137004424 0+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) 0.0 C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4face8572b134194b5e4b7702f71436d
685 1 216.063 1 216.063 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a88d2d225944490dade422603f6bfbfa 685.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4363.5 0.0 0.0 10.0 0.0 216.063 1.0 temp/specs_ms.mgf685 1.0 Phenylacetylglycine 216.063111212 1+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) 0.0 C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a88d2d225944490dade422603f6bfbfa
686 1 387.155 1 387.155 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-02fe9ae34af2421ca0fcda8fc0f39567 686.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 3392.78 0.0 0.0 6.0 0.0 387.155 1.0 temp/specs_ms.mgf686 1.0 Phenylacetylglycine 387.155062424 1+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) 0.0 C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-02fe9ae34af2421ca0fcda8fc0f39567
687 1 232.037 1 232.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-d49de2007fed43dfbb6fc0ebc78ae6eb 687.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 21036.3 0.0 0.0 11.0 0.0 232.037 1.0 temp/specs_ms.mgf687 1.0 Phenylacetylglycine 232.037051212 1+ OC(=O)CNC(=O)CC1=CC=CC=C1 InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) 0.0 C10H11NO3 UTYVDVLMYQPLQB-UHFFFAOYSA-N UTYVDVLMYQPLQB Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d49de2007fed43dfbb6fc0ebc78ae6eb
688 1 198.053 0 198.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-5206777dffb34492a52a6a9f4be996d9 688.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99506 35718.5 0.0 0.0 8.0 0.0 198.053 0.0 temp/specs_ms.mgf688 1.0 Syringic acid 198.05282342 0+ COC1=CC(=CC(OC)=C1O)C(O)=O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) 0.0 C9H10O5 JMSVCTWVEWCHDZ-UHFFFAOYSA-N JMSVCTWVEWCHDZ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5206777dffb34492a52a6a9f4be996d9
689 1 199.06 0 199.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-980d5c48dbcc42d48dfc315acd2e8cdd 689.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 209586.0 0.0 0.0 12.0 0.0 199.06 0.0 temp/specs_ms.mgf689 1.0 Syringic acid 199.06009942 0+ COC1=CC(=CC(OC)=C1O)C(O)=O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) 0.0 C9H10O5 JMSVCTWVEWCHDZ-UHFFFAOYSA-N JMSVCTWVEWCHDZ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-980d5c48dbcc42d48dfc315acd2e8cdd
690 1 163.039 1 163.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 62 GNPS2-PRIVATE-30314d708351465da8dae2adcc63a3e7 690.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.979496 77622.8 0.0 0.0 9.0 0.0 163.039 1.0 temp/specs_ms.mgf690 1.0 Syringic acid 163.03895942 1+ COC1=CC(=CC(OC)=C1O)C(O)=O InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12) 0.0 C9H10O5 JMSVCTWVEWCHDZ-UHFFFAOYSA-N JMSVCTWVEWCHDZ Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-30314d708351465da8dae2adcc63a3e7
691 1 208.097 0 208.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-8ed83165e5b7416193651ca9d5f5e783 691.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 840562.0 0.0 0.0 8.0 0.0 208.097 0.0 temp/specs_ms.mgf691 1.0 Phenylpropionylglycine 208.096819276 0+ OC(=O)CNC(=O)CCC1=CC=CC=C1 InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) 0.0 C11H13NO3 YEIQSAXUPKPPBN-UHFFFAOYSA-N YEIQSAXUPKPPBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8ed83165e5b7416193651ca9d5f5e783
692 1 190.086 1 190.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 133 GNPS2-PRIVATE-135c59c802ca46ef9776823f5c6530a1 692.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 222919.0 0.0 2.88983 8.0 0.000549316 190.086 1.0 temp/specs_ms.mgf692 1.0 Methyl 3-indolyacetate 190.086254592 1+ COC(=O)CC1=CNC2=C1C=CC=C2 InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3 0.0 C11H11NO2 KTHADMDGDNYQRX-UHFFFAOYSA-N KTHADMDGDNYQRX Organoheterocyclic compounds Indoles and derivatives Indolyl carboxylic acids and derivatives Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-135c59c802ca46ef9776823f5c6530a1
693 1 230.079 1 230.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-61809e8697cb4ff6b0319236534fbe2f 693.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 10572.8 0.0 0.0 6.0 0.0 230.079 1.0 temp/specs_ms.mgf693 1.0 Phenylpropionylglycine 230.078761276 1+ OC(=O)CNC(=O)CCC1=CC=CC=C1 InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) 0.0 C11H13NO3 YEIQSAXUPKPPBN-UHFFFAOYSA-N YEIQSAXUPKPPBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61809e8697cb4ff6b0319236534fbe2f
694 1 415.186 1 415.186 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-ac9910878c8d4f1d8bbf1578f30542c0 694.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 16096.7 0.0 0.0 9.0 0.0 415.186 1.0 temp/specs_ms.mgf694 1.0 Phenylpropionylglycine 415.186362552 1+ OC(=O)CNC(=O)CCC1=CC=CC=C1 InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) 0.0 C11H13NO3 YEIQSAXUPKPPBN-UHFFFAOYSA-N YEIQSAXUPKPPBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac9910878c8d4f1d8bbf1578f30542c0
695 1 246.053 1 246.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 168 GNPS2-PRIVATE-f4e7878a22b4401f8006698db636960c 695.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 44500.1 0.0 0.0 14.0 0.0 246.053 1.0 temp/specs_ms.mgf695 1.0 Phenylpropionylglycine 246.052701276 1+ OC(=O)CNC(=O)CCC1=CC=CC=C1 InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15) 0.0 C11H13NO3 YEIQSAXUPKPPBN-UHFFFAOYSA-N YEIQSAXUPKPPBN Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f4e7878a22b4401f8006698db636960c
696 1 224.068 0 224.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 132 GNPS2-PRIVATE-83b927ab755f4cbba7020c35d33c2c6e 696.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.970094 91336.9 0.0 0.0 10.0 0.0 224.068 0.0 temp/specs_ms.mgf696 1.0 Sinapic acid 224.068473484 0+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ 0.0 C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-83b927ab755f4cbba7020c35d33c2c6e
697 1 225.076 1 225.076 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 132 GNPS2-PRIVATE-8b49a247ab464b89be591d09933efbd0 697.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.998687 153151.0 0.0 0.0 13.0 0.0 225.076 1.0 temp/specs_ms.mgf697 1.0 Sinapic acid 225.075749484 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ 0.0 C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8b49a247ab464b89be591d09933efbd0
698 1 207.065 1 207.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 8 GNPS2-PRIVATE-5a1cb8aca9e74529aa6eae67011cde63 698.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.99019 614899.0 0.0 0.0 8.0 0.0 207.065 1.0 temp/specs_ms.mgf698 1.0 Sinapic acid 207.064633484 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ 0.0 C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5a1cb8aca9e74529aa6eae67011cde63
699 1 471.126 1 471.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c1ac76403bcd41039f5cd02af72e88bd 699.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 16499.1 0.0 0.0 9.0 0.0 471.126 1.0 temp/specs_ms.mgf699 1.0 Sinapic acid 471.126164968 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ 0.0 C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c1ac76403bcd41039f5cd02af72e88bd
700 1 449.144 1 449.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-8bba26f4f95b498f9cfcec6dfd428b8e 700.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 81695.9 0.0 0.0 13.0 0.0 449.144 1.0 temp/specs_ms.mgf700 1.0 Sinapic acid 449.144222968 1+ COC1=CC(\C=C\C(O)=O)=CC(OC)=C1O InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+ 0.0 C11H12O5 PCMORTLOPMLEFB-ONEGZZNKSA-N PCMORTLOPMLEFB Phenylpropanoids and polyketides Cinnamic acids and derivatives Hydroxycinnamic acids and derivatives Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8bba26f4f95b498f9cfcec6dfd428b8e
701 1 274.084 1 274.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-8750b9534cdd4a13b961d8957e711058 701.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20151.3 0.0 0.0 9.0 0.0 274.084 1.0 temp/specs_ms.mgf701 1.0 Phloretin 274.08412354800004 1+ OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 0.0 C15H14O5 VGEREEWJJVICBM-UHFFFAOYSA-N VGEREEWJJVICBM Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8750b9534cdd4a13b961d8957e711058
702 1 275.091 1 275.091 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-ecd2a3e3f9c9424fbc66a0a40f579441 702.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1359990.0 0.0 0.0 11.0 0.0 275.091 1.0 temp/specs_ms.mgf702 1.0 Phloretin 275.091399548 1+ OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1 InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 0.0 C15H14O5 VGEREEWJJVICBM-UHFFFAOYSA-N VGEREEWJJVICBM Phenylpropanoids and polyketides Linear 1,3-diarylpropanoids Chalcones and dihydrochalcones Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ecd2a3e3f9c9424fbc66a0a40f579441
703 1 302.043 0 302.043 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 88 GNPS2-PRIVATE-3419982468784eca9346e1b3c3d780b2 703.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991424 182983.0 0.0 0.0 16.0 0.0 302.043 0.0 temp/specs_ms.mgf703 1.0 Morin 302.04265266 0+ OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H 0.0 C15H10O7 YXOLAZRVSSWPPT-UHFFFAOYSA-N YXOLAZRVSSWPPT Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3419982468784eca9346e1b3c3d780b2
704 1 303.05 1 303.05 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 88 GNPS2-PRIVATE-9fab7cb8ad9c42d2af5599850257fb0b 704.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994083 179547.0 0.0 0.0 17.0 0.0 303.05 1.0 temp/specs_ms.mgf704 1.0 Morin 303.04992866 1+ OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1 InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H 0.0 C15H10O7 YXOLAZRVSSWPPT-UHFFFAOYSA-N YXOLAZRVSSWPPT Phenylpropanoids and polyketides Flavonoids Flavones Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9fab7cb8ad9c42d2af5599850257fb0b
705 1 332.092 1 332.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 62 GNPS2-PRIVATE-dbf3df609e6643959482545d1d10ada2 705.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.988032 6364400.0 0.0 0.0 13.0 0.0 332.092 1.0 temp/specs_ms.mgf705 1.0 Sanguinarine 332.09173434809 1+ C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 0.0 INVGWHRKADIJHF-UHFFFAOYSA-N INVGWHRKADIJHF Alkaloids and derivatives Benzophenanthridine alkaloids Quaternary benzophenanthridine alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-dbf3df609e6643959482545d1d10ada2
706 1 665.191 1 665.191 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-62bc53e5124948f3a42619ed205695fc 706.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 730157.0 0.0 0.0 15.0 0.0 665.191 1.0 temp/specs_ms.mgf706 1.0 Sanguinarine 665.19074469618 1+ C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1 InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1 0.0 INVGWHRKADIJHF-UHFFFAOYSA-N INVGWHRKADIJHF Alkaloids and derivatives Benzophenanthridine alkaloids Quaternary benzophenanthridine alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-62bc53e5124948f3a42619ed205695fc
707 1 373.128 1 373.128 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 67 GNPS2-PRIVATE-32f58ee648ca4c48b203c7fa7deaf110 707.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.991382 4339740.0 0.0 0.0 18.0 0.0 373.128 1.0 temp/specs_ms.mgf707 1.0 Tangeretin 373.1281789799999 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 0.0 C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-32f58ee648ca4c48b203c7fa7deaf110
708 1 355.117 1 355.117 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-e770a25ba5544cc79a2bfb6a5794e24b 708.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 136057.0 0.0 0.0 14.0 0.0 355.117 1.0 temp/specs_ms.mgf708 1.0 Tangeretin 355.1170629799999 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 0.0 C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e770a25ba5544cc79a2bfb6a5794e24b
709 1 767.231 1 767.231 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 65 GNPS2-PRIVATE-52d842a66b3b476ab8a55f80159dd457 709.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8168140.0 0.0 0.0 13.0 0.0 767.231 1.0 temp/specs_ms.mgf709 1.0 Tangeretin 767.2310239599999 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 0.0 C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-52d842a66b3b476ab8a55f80159dd457
710 1 395.11 1 395.11 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 65 GNPS2-PRIVATE-b282c9972c104e1e84d6836ae63976d0 710.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.993576 566131.0 0.0 0.0 11.0 0.0 395.11 1.0 temp/specs_ms.mgf710 1.0 Tangeretin 395.1101209799999 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 0.0 C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b282c9972c104e1e84d6836ae63976d0
711 1 337.107 1 337.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b78556f072a34ee69d881c863e8f5fab 711.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 20094.1 0.0 0.0 11.0 0.0 337.107 1.0 temp/specs_ms.mgf711 1.0 Tangeretin 337.1070389799999 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 0.0 C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b78556f072a34ee69d881c863e8f5fab
712 1 411.084 1 411.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1ede2b7285644bd8a418f296f67189d3 712.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 16957.6 0.0 0.0 9.0 0.0 411.084 1.0 temp/specs_ms.mgf712 1.0 Tangeretin 411.08406098 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 0.0 C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1ede2b7285644bd8a418f296f67189d3
713 1 783.205 1 783.205 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3f32cd28de144daabc79e49195047544 713.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 82188.9 0.0 0.0 12.0 0.0 783.205 1.0 temp/specs_ms.mgf713 1.0 Tangeretin 783.2049639599999 1+ COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1 InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3 0.0 C20H20O7 ULSUXBXHSYSGDT-UHFFFAOYSA-N ULSUXBXHSYSGDT Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3f32cd28de144daabc79e49195047544
714 1 436.137 0 436.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a4b4b889aac54d8aa981f7bd01314eaf 714.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15936.8 0.0 0.0 9.0 0.0 436.137 0.0 temp/specs_ms.mgf714 1.0 Phloridzin 436.1369469679999 0+ OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a4b4b889aac54d8aa981f7bd01314eaf
715 1 437.144 1 437.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-c1d01d2900464fe09b41f81eac0e214a 715.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 194677.0 0.0 0.0 23.0 0.0 437.144 1.0 temp/specs_ms.mgf715 1.0 Phloridzin 437.1442229679999 1+ OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c1d01d2900464fe09b41f81eac0e214a
716 1 459.126 1 459.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a7a9070863274293a91ece08f0dc13ff 716.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 63032.9 0.0 0.0 19.0 0.0 459.126 1.0 temp/specs_ms.mgf716 1.0 Phloridzin 459.1261649679999 1+ OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a7a9070863274293a91ece08f0dc13ff
717 1 475.1 1 475.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-200540d1f5084350ac181cb7df4d9c6c 717.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 19183.7 0.0 0.0 10.0 0.0 475.1 1.0 temp/specs_ms.mgf717 1.0 Phloridzin 475.1001049679999 1+ OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1 0.0 C21H24O10 IOUVKUPGCMBWBT-QNDFHXLGSA-N IOUVKUPGCMBWBT Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Chalcones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-200540d1f5084350ac181cb7df4d9c6c
718 1 446.121 0 446.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 42 GNPS2-PRIVATE-55a2c3524cab45c4b6e101ed322c2806 718.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2345530.0 0.0 0.0 21.0 0.0 446.121 0.0 temp/specs_ms.mgf718 1.0 Calycosin 7-galactoside 446.1212969039999 0+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 0.0 C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-55a2c3524cab45c4b6e101ed322c2806
719 1 447.129 1 447.129 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 42 GNPS2-PRIVATE-ee8718d864fb459b9ffd40433af0679f 719.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 2163000.0 0.0 0.0 20.0 0.0 447.129 1.0 temp/specs_ms.mgf719 1.0 Calycosin 7-galactoside 447.1285729039999 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 0.0 C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ee8718d864fb459b9ffd40433af0679f
720 1 429.117 1 429.117 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-41eec93919004f7da18d12ef33cad6c2 720.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 226069.0 0.0 0.0 18.0 0.0 429.117 1.0 temp/specs_ms.mgf720 1.0 Calycosin 7-galactoside 429.1174569039999 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 0.0 C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-41eec93919004f7da18d12ef33cad6c2
721 1 915.232 1 915.232 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 33 GNPS2-PRIVATE-528b1e85ce424104a4ea258fe8bf880c 721.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 841075.0 0.0 0.0 19.0 0.0 915.232 1.0 temp/specs_ms.mgf721 1.0 Calycosin 7-galactoside 915.231811808 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 0.0 C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-528b1e85ce424104a4ea258fe8bf880c
722 1 469.111 1 469.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-f398b76e3bbc43bba0482a29de4d47e5 722.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 250555.0 0.0 0.0 11.0 0.0 469.111 1.0 temp/specs_ms.mgf722 1.0 Calycosin 7-galactoside 469.1105149039999 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 0.0 C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f398b76e3bbc43bba0482a29de4d47e5
723 1 893.25 1 893.25 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-5c25d4ae67944f45b014f31b4e9deb97 723.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 59497.7 0.0 0.0 10.0 0.0 893.25 1.0 temp/specs_ms.mgf723 1.0 Calycosin 7-galactoside 893.2498698079999 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 0.0 C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-5c25d4ae67944f45b014f31b4e9deb97
724 1 485.084 1 485.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-21d79fb8273c4941b6ce2fc5d4eb28b6 724.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 12707.8 0.0 0.0 7.0 0.0 485.084 1.0 temp/specs_ms.mgf724 1.0 Calycosin 7-galactoside 485.0844549039999 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 0.0 C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-21d79fb8273c4941b6ce2fc5d4eb28b6
725 1 931.206 1 931.206 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6b1887d681f3447d94d26b10c8b36866 725.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 46221.3 0.0 0.0 11.0 0.0 931.206 1.0 temp/specs_ms.mgf725 1.0 Calycosin 7-galactoside 931.2057518079998 1+ COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 0.0 C22H22O10 WACBUPFEGWUGPB-UHFFFAOYSA-N WACBUPFEGWUGPB Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b1887d681f3447d94d26b10c8b36866
726 1 268.074 0 268.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 115 GNPS2-PRIVATE-1c4b4201f4974d32a57c7e33e425341d 726.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990282 602292.0 0.0 0.0 14.0 0.0 268.074 0.0 temp/specs_ms.mgf726 1.0 Formononetin 268.073558864 0+ COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 0.0 C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N HKQYGTCOTHHOMP Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1c4b4201f4974d32a57c7e33e425341d
727 1 269.081 1 269.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 115 GNPS2-PRIVATE-171912b102db4e15ba47022af5902d9f 727.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.990826 1923240.0 0.0 0.0 12.0 0.0 269.081 1.0 temp/specs_ms.mgf727 1.0 Formononetin 269.080834864 1+ COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 0.0 C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N HKQYGTCOTHHOMP Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-171912b102db4e15ba47022af5902d9f
728 1 559.136 1 559.136 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-aae3957690904bc4acd7b8de8a7bbb6c 728.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 167948.0 0.0 0.0 6.0 0.0 559.136 1.0 temp/specs_ms.mgf728 1.0 Formononetin 559.1363357280001 1+ COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 0.0 C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N HKQYGTCOTHHOMP Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aae3957690904bc4acd7b8de8a7bbb6c
729 1 291.063 1 291.063 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-6f5fd114e75b4698bcc46b38ab094918 729.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 11618.0 0.0 0.0 9.0 0.0 291.063 1.0 temp/specs_ms.mgf729 1.0 Formononetin 291.062776864 1+ COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 0.0 C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N HKQYGTCOTHHOMP Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6f5fd114e75b4698bcc46b38ab094918
730 1 307.037 1 307.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-91e186aee76c4923bd7f8f7ef1009abd 730.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 19333.0 0.0 0.0 11.0 0.0 307.037 1.0 temp/specs_ms.mgf730 1.0 Formononetin 307.036716864 1+ COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 0.0 C16H12O4 HKQYGTCOTHHOMP-UHFFFAOYSA-N HKQYGTCOTHHOMP Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-91e186aee76c4923bd7f8f7ef1009abd
731 1 291.086 1 291.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 10 GNPS2-PRIVATE-75c388d3374e4c50a8d0985e832e0406 731.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1190830.0 0.0 0.0 13.0 0.0 291.086 1.0 temp/specs_ms.mgf731 1.0 (+)-Catechin 291.086314168 1+ O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 0.0 C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-75c388d3374e4c50a8d0985e832e0406
732 1 255.065 1 255.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 50 GNPS2-PRIVATE-a344ef5b955848228e35333145b39a53 732.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.988183 101649.0 0.0 0.0 10.0 0.0 255.065 1.0 temp/specs_ms.mgf732 1.0 (+)-Catechin 255.065174168 1+ O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 0.0 C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a344ef5b955848228e35333145b39a53
733 1 413.329 0 413.329 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 17 GNPS2-PRIVATE-46eb8266a12949c6b6bd6cbb1f187743 733.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 4754630.0 0.0 0.0 13.0 0.0 413.329 0.0 temp/specs_ms.mgf733 1.0 Solasodine 413.329379616 0+ CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 0.0 C27H43NO2 KWVISVAMQJWJSZ-UHFFFAOYSA-N KWVISVAMQJWJSZ Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-46eb8266a12949c6b6bd6cbb1f187743
734 1 414.337 1 414.337 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 17 GNPS2-PRIVATE-e0ec85b2f9fc43ea8c451fb545ae6097 734.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 8979390.0 0.0 0.0 15.0 0.0 414.337 1.0 temp/specs_ms.mgf734 1.0 Solasodine 414.336655616 1+ CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 0.0 C27H43NO2 KWVISVAMQJWJSZ-UHFFFAOYSA-N KWVISVAMQJWJSZ Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e0ec85b2f9fc43ea8c451fb545ae6097
735 1 396.326 1 396.326 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 17 GNPS2-PRIVATE-915a9897cef64900baa2548029af7f7b 735.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 0.994215 207761.0 0.0 0.0 15.0 0.0 396.326 1.0 temp/specs_ms.mgf735 1.0 Solasodine 396.325539616 1+ CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1 InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3 0.0 C27H43NO2 KWVISVAMQJWJSZ-UHFFFAOYSA-N KWVISVAMQJWJSZ Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal alkaloids Pseudoalkaloids Steroidal alkaloids Alkaloids|Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-915a9897cef64900baa2548029af7f7b
736 1 446.121 1 446.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 24 GNPS2-PRIVATE-2d21968d586144fd82b57d22dc8144b0 736.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 891386.0 0.0 0.0 20.0 0.0 446.121 1.0 temp/specs_ms.mgf736 1.0 Trifolirhizin 446.1212969039999 1+ OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 0.0 C22H22O10 VGSYCWGXBYZLLE-UHFFFAOYSA-N VGSYCWGXBYZLLE Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Isoflavonoids Pterocarpan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2d21968d586144fd82b57d22dc8144b0
737 1 447.129 1 447.129 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-a9dbaec5e62d406bb7f5ccab576376c6 737.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 120980.0 0.0 0.0 17.0 0.0 447.129 1.0 temp/specs_ms.mgf737 1.0 Trifolirhizin 447.1285729039999 1+ OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 0.0 C22H22O10 VGSYCWGXBYZLLE-UHFFFAOYSA-N VGSYCWGXBYZLLE Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Isoflavonoids Pterocarpan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a9dbaec5e62d406bb7f5ccab576376c6
738 1 915.232 1 915.232 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 33 GNPS2-PRIVATE-b4b075c4bfd24940b6a494db5010bd1d 738.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 753618.0 0.0 0.0 17.0 0.0 915.232 1.0 temp/specs_ms.mgf738 1.0 Trifolirhizin 915.231811808 1+ OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 0.0 C22H22O10 VGSYCWGXBYZLLE-UHFFFAOYSA-N VGSYCWGXBYZLLE Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Isoflavonoids Pterocarpan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b4b075c4bfd24940b6a494db5010bd1d
739 1 469.111 1 469.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-c3ae3d8da7d44e80806e7a8b328d8928 739.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 26709.2 0.0 0.0 14.0 0.0 469.111 1.0 temp/specs_ms.mgf739 1.0 Trifolirhizin 469.1105149039999 1+ OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 0.0 C22H22O10 VGSYCWGXBYZLLE-UHFFFAOYSA-N VGSYCWGXBYZLLE Phenylpropanoids and polyketides Isoflavonoids Furanoisoflavonoids Isoflavonoids Pterocarpan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c3ae3d8da7d44e80806e7a8b328d8928
740 1 485.084 1 485.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-1945110a62ad485bbf484b5dbfa4a0d4 740.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 15387.6 0.0 0.0 8.0 0.0 485.084 1.0 temp/specs_ms.mgf740 1.0 Trifolirhizin 485.0844549039999 1+ OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2 0.0 C22H22O10 Isoflavonoids Pterocarpan Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1945110a62ad485bbf484b5dbfa4a0d4
741 1 515.228 1 515.228 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 56 GNPS2-PRIVATE-9472caa98c0d487581e066a7d0f8b3f7 741.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 39702.4 0.0 0.0 19.0 0.0 515.228 1.0 temp/specs_ms.mgf741 1.0 Nomilin 515.227558668 1+ CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3 0.0 C28H34O9 KPDOJFFZKAUIOE-UHFFFAOYSA-N KPDOJFFZKAUIOE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9472caa98c0d487581e066a7d0f8b3f7
742 1 497.216 1 497.216 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-3f77cf72c62745de86b8349d5c6588ae 742.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 12353.7 0.0 0.0 7.0 0.0 497.216 1.0 temp/specs_ms.mgf742 1.0 Nomilin 497.216442668 1+ CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3 0.0 C28H34O9 KPDOJFFZKAUIOE-UHFFFAOYSA-N KPDOJFFZKAUIOE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3f77cf72c62745de86b8349d5c6588ae
743 1 537.209 1 537.209 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-b8d4cf7259bf42bc8c79b894a858b9ac 743.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 32159.4 0.0 0.0 27.0 0.0 537.209 1.0 temp/specs_ms.mgf743 1.0 Nomilin 537.209500668 1+ CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3 0.0 C28H34O9 KPDOJFFZKAUIOE-UHFFFAOYSA-N KPDOJFFZKAUIOE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b8d4cf7259bf42bc8c79b894a858b9ac
744 1 553.183 1 553.183 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-509266ef5606437a82776d3cd28a696d 744.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 14879.4 0.0 0.0 8.0 0.0 553.183 1.0 temp/specs_ms.mgf744 1.0 Nomilin 553.183440668 1+ CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3 0.0 C28H34O9 KPDOJFFZKAUIOE-UHFFFAOYSA-N KPDOJFFZKAUIOE Lipids and lipid-like molecules Prenol lipids Triterpenoids Triterpenoids Limonoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-509266ef5606437a82776d3cd28a696d
745 1 559.327 1 559.327 0 0.0 0 1 0 240807_pos_phytomls_working.mgf 37 GNPS2-PRIVATE-538538dbc2f84295afb58fbd91c56728 745.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 651929.0 0.0 0.0 26.0 0.0 559.327 1.0 temp/specs_ms.mgf745 1.0 Cucurbitacin B 559.326544432 1+ CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+ 0.0 C32H46O8 IXQKXEUSCPEQRD-OUKQBFOZSA-N IXQKXEUSCPEQRD Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins Triterpenoids Cucurbitane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-538538dbc2f84295afb58fbd91c56728
746 1 581.308 1 581.308 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-bbf42d0edf214b429dfbbb563c8f894a 746.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 1450160.0 0.0 0.0 14.0 0.0 581.308 1.0 temp/specs_ms.mgf746 1.0 Cucurbitacin B 581.308486432 1+ CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+ 0.0 C32H46O8 IXQKXEUSCPEQRD-OUKQBFOZSA-N IXQKXEUSCPEQRD Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins Triterpenoids Cucurbitane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bbf42d0edf214b429dfbbb563c8f894a
747 1 597.282 1 597.282 0 0.0 0 1 0 240807_pos_phytomls_working.mgf -1 GNPS2-PRIVATE-aeab8c9975c44a1fa88e4621c1f03a40 747.0 specs_ms.mgf 240807_pos_phytomls_working.mgf 1.0 11045.1 0.0 0.0 5.0 0.0 597.282 1.0 temp/specs_ms.mgf747 1.0 Cucurbitacin B 597.282426432 1+ CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+ 0.0 C32H46O8 IXQKXEUSCPEQRD-OUKQBFOZSA-N IXQKXEUSCPEQRD Lipids and lipid-like molecules Steroids and steroid derivatives Cucurbitacins Triterpenoids Cucurbitane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aeab8c9975c44a1fa88e4621c1f03a40
748 1 245.063 1 245.063 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 87 GNPS2-PRIVATE-eaa9a02d03f54f62b5c27d01b2800d48 748.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 67358.3 0.0 0.0 9.0 0.0 245.063 1.0 temp/specs_ms.mgf748 1.0 Ethyl glucuronide 245.06317 1+ CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1 0.0 C8H14O7 IWJBVMJWSPZNJH-UQGZVRACSA-N IWJBVMJWSPZNJH Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-eaa9a02d03f54f62b5c27d01b2800d48
749 1 259.079 1 259.079 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 87 GNPS2-PRIVATE-e673b8a2bba64035977e41725952a4d0 749.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 76983.2 0.0 0.0 12.0 0.0 259.079 1.0 temp/specs_ms.mgf749 1.0 Propyl Beta-D-Glucuronide 259.07882 1+ CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O InChI=1S/C9H16O7/c1-2-3-15-9-6(12)4(10)5(11)7(16-9)8(13)14/h4-7,9-12H,2-3H2,1H3,(H,13,14)/t4-,5-,6+,7-,9+/m0/s1 0.0 C9H16O7 ICIZNQNCGFFJFO-KPRJIFDWSA-N ICIZNQNCGFFJFO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e673b8a2bba64035977e41725952a4d0
750 1 270.118 1 270.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-ef6e70630f344a6a9b91601f85774da2 750.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1182700.0 0.0 0.0 13.0 0.0 270.118 1.0 temp/specs_ms.mgf750 1.0 Propylene Glycol 1-Glucuronide (MixtureofDiastereomers) 270.1183167 1+ CC(COC1C(C(C(C(O1)C(=O)O)O)O)O)O InChI=1S/C9H16O8/c1-3(10)2-16-9-6(13)4(11)5(12)7(17-9)8(14)15/h3-7,9-13H,2H2,1H3,(H,14,15) 0.0 C9H16O8 SQNRTZKRWIBXSJ-UHFFFAOYSA-N SQNRTZKRWIBXSJ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ef6e70630f344a6a9b91601f85774da2
751 1 286.092 1 286.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 73 GNPS2-PRIVATE-d8f48dff5b2e4e3682f8f78092db320c 751.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 6378760.0 0.0 0.0 11.0 0.0 286.092 1.0 temp/specs_ms.mgf751 1.0 2-Aminophenyl Beta-D-Glucuronide 286.0921278 1+ C1=CC=C(C(=C1)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C12H15NO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1 0.0 C12H15NO7 ZVFVTBSWJWONEI-GOVZDWNOSA-N ZVFVTBSWJWONEI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d8f48dff5b2e4e3682f8f78092db320c
752 1 300.071 1 300.071 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-14833e0a97064435803dd53091aef342 752.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2475060.0 0.0 0.0 9.0 0.0 300.071 1.0 temp/specs_ms.mgf752 1.0 nicotinic acid acyl-b-D-Glucuronide 300.0713924 1+ C1=CC(=CN=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-2-1-3-13-4-5/h1-4,6-9,12,14-16H,(H,17,18)/t6-,7-,8+,9-,12-/m0/s1 0.0 C12H13NO8 RRZLIYOEGIYOQP-YIQYQHPQSA-N RRZLIYOEGIYOQP Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-14833e0a97064435803dd53091aef342
753 1 302.123 1 302.123 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-a224b3ceed22495ebf58cbe0c2148cab 753.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 25508.2 0.0 0.0 13.0 0.0 302.123 1.0 temp/specs_ms.mgf753 1.0 P-cresol glucuronide 302.1234436 1+ CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1 0.0 C13H16O7 JPAUCQAJHLSMQW-XPORZQOISA-N JPAUCQAJHLSMQW Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a224b3ceed22495ebf58cbe0c2148cab
754 1 310.092 1 310.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 108 GNPS2-PRIVATE-393566e3ffb94dc4afa3588a54fe51c2 754.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 491695.0 0.0 0.0 14.0 0.0 310.092 1.0 temp/specs_ms.mgf754 1.0 4-HydroxyindoleO-b-D-Glucuronide 310.0921278 1+ C1=CC2=C(C=CN2)C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-3-1-2-7-6(8)4-5-15-7/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 0.0 C14H15NO7 YNPLGCCMELCZSQ-BYNIDDHOSA-N YNPLGCCMELCZSQ Tryptophan alkaloids Simple indole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-393566e3ffb94dc4afa3588a54fe51c2
755 1 310.092 1 310.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 73 GNPS2-PRIVATE-4e61b86a34e7419cbc053e61ac14c9d2 755.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 114267.0 0.0 0.0 16.0 0.0 310.092 1.0 temp/specs_ms.mgf755 1.0 Indoxyl glucuronide 310.0921278 1+ C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 0.0 C14H15NO7 KUYNOZVWCFXSNE-BYNIDDHOSA-N KUYNOZVWCFXSNE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4e61b86a34e7419cbc053e61ac14c9d2
756 1 316.103 1 316.103 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-f240ae8600534a1fb1fc29f6a3d0bddc 756.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 22146.4 0.0 0.0 10.0 0.0 316.103 1.0 temp/specs_ms.mgf756 1.0 Benzoic Acid Acyl-b-D-glucuronide 316.1026611 1+ C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1 0.0 C13H14O8 NLOPFVNXNMEEDI-UNLLLRGISA-N NLOPFVNXNMEEDI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f240ae8600534a1fb1fc29f6a3d0bddc
757 1 321.097 0 321.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 108 GNPS2-PRIVATE-288af9b7d29a4c08b0d9d832991944d4 757.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 105404.0 0.0 0.0 17.0 0.0 321.097 0.0 temp/specs_ms.mgf757 1.0 1-Naphthol Beta-D-Glucuronide 321.0968789 0+ C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1 0.0 C16H16O7 KEQWBZWOGRCILF-JHZZJYKESA-N KEQWBZWOGRCILF Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-288af9b7d29a4c08b0d9d832991944d4
758 1 328.103 1 328.103 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-c73aaa6b901b4ed1a70593ee0b44e8ba 758.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2426450.0 0.0 0.0 11.0 0.0 328.103 1.0 temp/specs_ms.mgf758 1.0 Acetaminophen glucuronide 328.1026925 1+ CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 0.0 C14H17NO8 IPROLSVTVHAQLE-BYNIDDHOSA-N IPROLSVTVHAQLE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c73aaa6b901b4ed1a70593ee0b44e8ba
759 1 330.118 1 330.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-22dba204bf6449df806814e757c15784 759.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2424590.0 0.0 0.0 11.0 0.0 330.118 1.0 temp/specs_ms.mgf759 1.0 Dopamine 3-Beta-D-Glucuronide 330.1183426 1+ C1=CC(=C(C=C1CCN)O[C@H]2C(C([C@@H](C(O2)C(=O)O)O)O)O)O InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9?,10-,11?,12?,14+/m0/s1 0.0 C14H19NO8 VFNIABIHYUQGBJ-YDDOZKBNSA-N VFNIABIHYUQGBJ Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-22dba204bf6449df806814e757c15784
760 1 330.118 1 330.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-85f4e48617474874bfca46be8bb890d8 760.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 30603800.0 0.0 0.0 14.0 0.0 330.118 1.0 temp/specs_ms.mgf760 1.0 Dopamine 4-Beta-D-Glucuronide 330.1183426 1+ C1=CC(=C(C=C1CCN)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 0.0 C14H19NO8 CQASRCDNLNMIJY-BYNIDDHOSA-N CQASRCDNLNMIJY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-85f4e48617474874bfca46be8bb890d8
761 1 332.134 1 332.134 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-c6fc98a25c9e4209bae9cb52743c2e23 761.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1953160.0 0.0 0.0 15.0 0.0 332.134 1.0 temp/specs_ms.mgf761 1.0 Tyrosol Glucuronide 332.1337891 1+ C1=CC(=CC=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 0.0 C14H18O8 HEIHXCBRTPYOMU-BYNIDDHOSA-N HEIHXCBRTPYOMU Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6fc98a25c9e4209bae9cb52743c2e23
762 1 337.053 1 337.053 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 68 GNPS2-PRIVATE-8865d2a5b30f4f279606bdd522c385ae 762.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 67265.8 0.0 0.0 11.0 0.0 337.053 1.0 temp/specs_ms.mgf762 1.0 1-Salicylate Glucuronide 337.053 1+ C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1 0.0 C13H14O9 JSCWDKKMLIQCMR-CDHFTJPESA-N JSCWDKKMLIQCMR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8865d2a5b30f4f279606bdd522c385ae
763 1 339.071 1 339.071 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-78b5619521494966a59bd1dd24d2a9ac 763.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 496255.0 0.0 0.0 14.0 0.0 339.071 1.0 temp/specs_ms.mgf763 1.0 7-hydroxy Coumarin Glucuronide - aka Umbelliferone 339.071058 1+ C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C15H14O9/c16-9-4-2-6-1-3-7(5-8(6)23-9)22-15-12(19)10(17)11(18)13(24-15)14(20)21/h1-5,10-13,15,17-19H,(H,20,21)/t10-,11-,12+,13-,15+/m0/s1 0.0 C15H14O9 PRYLPCLGPXGILY-DKBOKBLXSA-N PRYLPCLGPXGILY Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-78b5619521494966a59bd1dd24d2a9ac
764 1 339.155 1 339.155 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-cca4bac6b79c4dd5a2f75baf90b132ba 764.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 4917430.0 0.0 0.0 12.0 0.0 339.155 1.0 temp/specs_ms.mgf764 1.0 nicotine N-b-D-Glucuronide 339.1550624 1+ CN1CCC[C@H]1C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15+/m0/s1 0.0 SAWAIULJDYFLPD-CTTWBBHYSA-N SAWAIULJDYFLPD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cca4bac6b79c4dd5a2f75baf90b132ba
765 1 344.17 1 344.17 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-8c14ea3146bc4c81b7409b912e7b68db 765.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 81492.6 0.0 0.0 13.0 0.0 344.17 1.0 temp/specs_ms.mgf765 1.0 Thymol O-(beta)-D-Glucuronide 344.1703491 1+ CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21) 0.0 C16H22O7 ADQJSAVCKZSGMK-UHFFFAOYSA-N ADQJSAVCKZSGMK Lipids and lipid-like molecules Prenol lipids Terpene glycosides Monoterpenoids Menthane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8c14ea3146bc4c81b7409b912e7b68db
766 1 348.083 1 348.083 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-a5d08f815043436e897c950f22accbf9 766.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 62029.1 0.0 0.0 13.0 0.0 348.083 1.0 temp/specs_ms.mgf766 1.0 3,4-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide 348.0825598 1+ C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1 0.0 C13H14O10 CXNFDJSOAJNKSU-CDHFTJPESA-N CXNFDJSOAJNKSU Phenylpropanoids and polyketides Tannins Hydrolyzable tannins Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a5d08f815043436e897c950f22accbf9
767 1 348.093 1 348.093 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-435030269709406697c4b55d3670b0dd 767.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 46680.5 0.0 0.0 12.0 0.0 348.093 1.0 temp/specs_ms.mgf767 1.0 3,5-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide 348.0925598 1+ C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)O InChI=1S/C13H14O10/c14-5-1-4(11(18)19)2-6(3-5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1 0.0 C13H14O10 LEONNYUSLXUBTI-CDHFTJPESA-N LEONNYUSLXUBTI Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-435030269709406697c4b55d3670b0dd
768 1 348.129 1 348.129 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-0d46e38f8dbd4143b175dfb78635fcfc 768.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1632690.0 0.0 0.0 18.0 0.0 348.129 1.0 temp/specs_ms.mgf768 1.0 3’-Hydroxytyrosol4’-Glucuronide 348.1287537 1+ C1=CC(=C(C=C1CCO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 0.0 C14H18O9 JMDNSUMWVYKARS-BYNIDDHOSA-N JMDNSUMWVYKARS Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0d46e38f8dbd4143b175dfb78635fcfc
769 1 348.129 1 348.129 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-da7f3812d7f94ebda15c9ab434d40f60 769.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 171623.0 0.0 0.0 16.0 0.0 348.129 1.0 temp/specs_ms.mgf769 1.0 3’-Hydroxytyrosol 3’-Glucuronide 348.1289063 1+ C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1 0.0 C14H18O9 CPHMFZSEPDNJAZ-BYNIDDHOSA-N CPHMFZSEPDNJAZ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylethanoids (C6-C2) Phenylethanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-da7f3812d7f94ebda15c9ab434d40f60
770 1 353.087 1 353.087 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-52cb025bd64b416c8ef8c3eb7e8d60ec 770.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2698530.0 0.0 0.0 15.0 0.0 353.087 1.0 temp/specs_ms.mgf770 1.0 7-Hydroxy-4-Methyl Coumarin Glucuronide 353.0867081 1+ CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1 0.0 C16H16O9 ARQXEQLMMNGFDU-JHZZJYKESA-N ARQXEQLMMNGFDU Phenylpropanoids and polyketides Coumarins and derivatives Coumarin glycosides Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-52cb025bd64b416c8ef8c3eb7e8d60ec
771 1 353.134 1 353.134 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-32a0f4fb46b6495a9da1503c83efabf1 771.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 12608200.0 0.0 0.0 15.0 0.0 353.134 1.0 temp/specs_ms.mgf771 1.0 Cotinine N-Alpha-D-Glucuronide 353.1342468 1+ CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@@H]3C(C([C@@H](C(O3)C(=O)[O-])O)O)O InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11?,12-,13?,14?,15-/m0/s1 0.0 XWZCZWKUGIQPJD-OIJXMVKESA-N XWZCZWKUGIQPJD mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-32a0f4fb46b6495a9da1503c83efabf1
772 1 353.134 1 353.134 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 18 GNPS2-PRIVATE-6d43d43a2d644d6385845fb39742c86a 772.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 27796700.0 0.0 0.0 13.0 0.0 353.134 1.0 temp/specs_ms.mgf772 1.0 Cotinine N-Beta-D-Glucuronide 353.134327 1+ CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11-,12-,13+,14-,15+/m0/s1 0.0 XWZCZWKUGIQPJD-LKUTUIMVSA-N XWZCZWKUGIQPJD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6d43d43a2d644d6385845fb39742c86a
773 1 353.134 1 353.134 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 51 GNPS2-PRIVATE-151faa120cbc4cad8702bae12583211e 773.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 17325200.0 0.0 0.0 8.0 0.0 353.134 1.0 temp/specs_ms.mgf773 1.0 Serotonin beta-D-Glucuronide 353.134327 1+ C1=CC2=C(C=C1O[C@H]3C(C([C@@H](C(O3)C(=O)O)O)O)O)C(C=N2)CCN InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-7,11-14,16,19-21H,3-4,17H2,(H,22,23)/t7?,11?,12-,13?,14?,16+/m0/s1 0.0 C16H20N2O7 ZOLMBASFTBXCAZ-YKXCNYLDSA-N ZOLMBASFTBXCAZ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-151faa120cbc4cad8702bae12583211e
774 1 354.118 1 354.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 51 GNPS2-PRIVATE-a7e986eb4dcb487498e6b2c5d2dbcbc0 774.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1117610.0 0.0 0.0 18.0 0.0 354.118 1.0 temp/specs_ms.mgf774 1.0 5-HydroxyTryptophol beta-D-Glucuronide 354.1183426 1+ C1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=CN2)CCO InChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23) 0.0 C16H19NO8 NFLHLWRXDOXSCF-UHFFFAOYSA-N NFLHLWRXDOXSCF Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a7e986eb4dcb487498e6b2c5d2dbcbc0
775 1 357.082 1 357.082 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 124 GNPS2-PRIVATE-703f90d706fd4e65bdc290544e8e3eaa 775.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 233275.0 0.0 0.0 16.0 0.0 357.082 1.0 temp/specs_ms.mgf775 1.0 Caffeic Acid 3-beta-D-Glucuronide 357.0816227 1+ C1=CC(=C(C=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1 0.0 C15H16O10 BSOMSDFTZKNUHY-ZYZFHZPYSA-N BSOMSDFTZKNUHY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-703f90d706fd4e65bdc290544e8e3eaa
776 1 359.097 1 359.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-ac78760d9a5747b2b9c220d178b5e6ba 776.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 137658.0 0.0 0.0 17.0 0.0 359.097 1.0 temp/specs_ms.mgf776 1.0 3,5-Dihydroxyphenylpropanoic Acid 3-O-Beta-D-Glucuronide 359.0972728 1+ C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CCC(=O)O InChI=1S/C15H18O10/c16-7-3-6(1-2-9(17)18)4-8(5-7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h3-5,10-13,15-16,19-21H,1-2H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 0.0 C15H18O10 IITQLVPAMWYCDQ-DKBOKBLXSA-N IITQLVPAMWYCDQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ac78760d9a5747b2b9c220d178b5e6ba
777 1 364.139 1 364.139 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-b8f4ea375f0849caa1266e257215b790 777.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 572321.0 0.0 0.0 17.0 0.0 364.139 1.0 temp/specs_ms.mgf777 1.0 o-phenylphenol glucuronide 364.139038 1+ C1=CC=C(C=C1)C2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18+/m0/s1 0.0 C18H18O7 AKSKFIDXFDAABG-RNGZQALNSA-N AKSKFIDXFDAABG Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b8f4ea375f0849caa1266e257215b790
778 1 369.129 1 369.129 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-d8f0f0028a7b4c3781aa1c04f39be3dc 778.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1022740.0 0.0 0.0 8.0 0.0 369.129 1.0 temp/specs_ms.mgf778 1.0 trans-3'-Hydroxy Cotinine N-b-D-Glucuronide 369.1292416 1+ CN1[C@@H](C[C@H](C1=O)O)C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O InChI=1S/C16H20N2O8/c1-17-8(5-9(19)14(17)23)7-3-2-4-18(6-7)15-12(22)10(20)11(21)13(26-15)16(24)25/h2-4,6,8-13,15,19-22H,5H2,1H3/t8-,9+,10-,11-,12+,13-,15+/m0/s1 0.0 RQZAUCJAFHEEEZ-QYPXCVPJSA-N RQZAUCJAFHEEEZ mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d8f0f0028a7b4c3781aa1c04f39be3dc
779 1 369.129 1 369.129 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 51 GNPS2-PRIVATE-faffd0628cb84b8e8f65e986a07a1c6a 779.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 11076900.0 0.0 0.0 9.0 0.0 369.129 1.0 temp/specs_ms.mgf779 1.0 trans-3'-Hydroxy Cotinine O-b-D-Glucuronide 369.1292416 1+ CN1[C@@H](C[C@H](C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CN=CC=C3 InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9+,10-,11-,12+,13-,16+/m0/s1 0.0 C16H20N2O8 WALNNKZUGHYSCT-MGKNELHOSA-N WALNNKZUGHYSCT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Ornithine alkaloids Pyrrolidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-faffd0628cb84b8e8f65e986a07a1c6a
780 1 371.097 1 371.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 124 GNPS2-PRIVATE-01f26e85188f4f618dac7cbaf313d8f1 780.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 93951.6 0.0 0.0 12.0 0.0 371.097 1.0 temp/specs_ms.mgf780 1.0 Isoferulic Acid 3-O-beta-D-Glucuronide 371.0972728 1+ COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23) 0.0 C16H18O10 SHJZLGVIOYFHCB-UHFFFAOYSA-N SHJZLGVIOYFHCB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-01f26e85188f4f618dac7cbaf313d8f1
781 1 374.108 1 374.108 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-483cf912dbdf471b98eccaaa2e8c7e93 781.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5498000.0 0.0 0.0 12.0 0.0 374.108 1.0 temp/specs_ms.mgf781 1.0 Acetylsalicylic AcidAcyl-Beta-D-glucuronide 374.1079712 1+ CC(=O)OC1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C15H16O10/c1-6(16)23-8-5-3-2-4-7(8)14(22)25-15-11(19)9(17)10(18)12(24-15)13(20)21/h2-5,9-12,15,17-19H,1H3,(H,20,21)/t9-,10-,11+,12-,15-/m0/s1 0.0 C15H16O10 VHJPVKQXMOFZPM-HJHSNUOESA-N VHJPVKQXMOFZPM Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-483cf912dbdf471b98eccaaa2e8c7e93
782 1 374.108 1 374.108 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 7 GNPS2-PRIVATE-fd8f520c992a4a10826a90b13c0890c7 782.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1216980.0 0.0 0.0 13.0 0.0 374.108 1.0 temp/specs_ms.mgf782 1.0 monomethyl phthalate O-beta-D-Glucuronide 374.1080933 1+ COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C15H16O10/c1-23-13(21)6-4-2-3-5-7(6)14(22)25-15-10(18)8(16)9(17)11(24-15)12(19)20/h2-5,8-11,15-18H,1H3,(H,19,20)/t8-,9-,10+,11-,15-/m0/s1 0.0 C15H16O10 HIJXKMHXOVKBEK-AOVQSLKQSA-N HIJXKMHXOVKBEK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fd8f520c992a4a10826a90b13c0890c7
783 1 376.124 1 376.124 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-a25dd2f628294faba48668de712f7642 783.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 4241000.0 0.0 0.0 18.0 0.0 376.124 1.0 temp/specs_ms.mgf783 1.0 Dihydro Caffeic Acid3-O-Beta-D-Glucuronide 376.1235352 1+ C1=CC(=C(C=C1CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1 0.0 C15H18O10 AELQNMHOLDHBFA-DKBOKBLXSA-N AELQNMHOLDHBFA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a25dd2f628294faba48668de712f7642
784 1 377.101 1 377.101 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 147 GNPS2-PRIVATE-e7b4a60c6d2b41ae8ce7341e1b4a31b5 784.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 388118.0 0.0 0.0 22.0 0.0 377.101 1.0 temp/specs_ms.mgf784 1.0 1-Hydroxypyrene beta-D-Glucuronide 377.1014129 1+ C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1 0.0 C22H18O7 BUCREAQPYGLZLI-SXFAUFNYSA-N BUCREAQPYGLZLI Phenanthrenoids Phenanthrenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e7b4a60c6d2b41ae8ce7341e1b4a31b5
785 1 388.124 1 388.124 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-c6351516784e49cdacb71a0081902607 785.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 850653.0 0.0 0.0 11.0 0.0 388.124 1.0 temp/specs_ms.mgf785 1.0 Ferulic Acid 4-O-beta-D-Glucuronide 388.12387 1+ COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1 0.0 C16H18O10 TWSIWBHKRJLZCF-MBAOVNHDSA-N TWSIWBHKRJLZCF Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6351516784e49cdacb71a0081902607
786 1 390.135 1 390.135 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-426c2aa5cbed4000b520c5325f950c72 786.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 984257.0 0.0 0.0 17.0 0.0 390.135 1.0 temp/specs_ms.mgf786 1.0 Dihydro Isoferulic Acid 3-O-beta-D-Glucuronide 390.1349585 1+ COC1=C(C=C(C=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C16H20O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 0.0 C16H20O10 OSJGZCUHTGTJHT-JHZZJYKESA-N OSJGZCUHTGTJHT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-426c2aa5cbed4000b520c5325f950c72
787 1 390.139 1 390.139 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-abd19f5a69464d62aefc2e391ddaf12c 787.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1776120.0 0.0 0.0 15.0 0.0 390.139 1.0 temp/specs_ms.mgf787 1.0 Dihydro Ferulic Acid 4-O-b-D-Glucuronide 390.1393433 1+ COC1=C(C=CC(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 0.0 C16H20O10 KYERCTIKYSSKPA-JHZZJYKESA-N KYERCTIKYSSKPA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-abd19f5a69464d62aefc2e391ddaf12c
788 1 394.15 1 394.15 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-783608befd874309b55c30ffaceaec5a 788.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 90945.2 0.0 0.0 8.0 0.0 394.15 1.0 temp/specs_ms.mgf788 1.0 Bisphenol F Mono-beta-D-glucuronide 394.1495972 1+ C1=CC(=CC=C1CC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O InChI=1S/C19H20O8/c20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)26-19-16(23)14(21)15(22)17(27-19)18(24)25/h1-8,14-17,19-23H,9H2,(H,24,25)/t14-,15-,16+,17-,19+/m0/s1 0.0 C19H20O8 UPPHHXZHRRBUKA-YUAHOQAQSA-N UPPHHXZHRRBUKA Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-783608befd874309b55c30ffaceaec5a
789 1 395.145 1 395.145 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 51 GNPS2-PRIVATE-586fdb39ccbc4f5d978688e3acaaa76e 789.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 447787.0 0.0 0.0 17.0 0.0 395.145 1.0 temp/specs_ms.mgf789 1.0 N-Acetyl Serotonin Beta-D-Glucuronide 395.1448917 1+ CC(=O)NCCC1=CNC2=C1C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15+,16-,18+/m0/s1 0.0 C18H22N2O8 DRKQFNYKSNWOTC-RNGZQALNSA-N DRKQFNYKSNWOTC Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Alkaloids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-586fdb39ccbc4f5d978688e3acaaa76e
790 1 400.196 1 400.196 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-edf93ba18f754736849d6532f21739f8 790.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 570897.0 0.0 0.0 14.0 0.0 400.196 1.0 temp/specs_ms.mgf790 1.0 Ibuprofen Acyl-Beta-D-glucuronide (mixture of diastereomers) 400.1964722 1+ CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1 0.0 C19H26O8 ABOLXXZAJIAUGR-JPMMFUSZSA-N ABOLXXZAJIAUGR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-edf93ba18f754736849d6532f21739f8
791 1 402.139 1 402.139 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 7 GNPS2-PRIVATE-65200f0daa5149158e4cd72e96a1f872 791.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5215050.0 0.0 0.0 14.0 0.0 402.139 1.0 temp/specs_ms.mgf791 1.0 monopropyl phthalate O-beta-D-glucuronide 402.1392822 1+ CCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C17H20O10/c1-2-7-25-15(23)8-5-3-4-6-9(8)16(24)27-17-12(20)10(18)11(19)13(26-17)14(21)22/h3-6,10-13,17-20H,2,7H2,1H3,(H,21,22)/t10?,11-,12?,13-,17-/m0/s1 0.0 C17H20O10 XRZYBZZNZLUFDV-VUDHNODVSA-N XRZYBZZNZLUFDV Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-65200f0daa5149158e4cd72e96a1f872
792 1 405.082 1 405.082 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-0b663cb623b14ca3a60b4a8b6b00ac6e 792.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2829250.0 0.0 0.0 15.0 0.0 405.082 1.0 temp/specs_ms.mgf792 1.0 isourolithin A-9 Glucuronide 405.0816227 1+ C1=CC2=C(C=C1O)OC(=O)C3=C2C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C19H16O10/c20-7-1-3-9-11-6-8(2-4-10(11)18(26)28-12(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1 0.0 C19H16O10 PXDJLSGBCUXAJB-KSPMYQCISA-N PXDJLSGBCUXAJB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Coumarins Simple coumarins Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0b663cb623b14ca3a60b4a8b6b00ac6e
793 1 405.118 1 405.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 108 GNPS2-PRIVATE-f228c516c324496791ac5455701c6cdb 793.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 741612.0 0.0 0.0 21.0 0.0 405.118 1.0 temp/specs_ms.mgf793 1.0 trans-Resveratrol-4'-O-D-Glucuronide 405.1180082 1+ C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1 0.0 C20H20O9 CDEBVTGYVFHDMA-OTPOQTMVSA-N CDEBVTGYVFHDMA Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f228c516c324496791ac5455701c6cdb
794 1 405.118 1 405.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 108 GNPS2-PRIVATE-c315111a053847f9aa7bdfa4a053fddf 794.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 411776.0 0.0 0.0 20.0 0.0 405.118 1.0 temp/specs_ms.mgf794 1.0 trans-Resveratrol-3-O-β-D-Glucuronide 405.1180082 1+ C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1 0.0 C20H20O9 QWSAYEBSTMCFKY-OTPOQTMVSA-N QWSAYEBSTMCFKY Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c315111a053847f9aa7bdfa4a053fddf
795 1 405.118 1 405.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 108 GNPS2-PRIVATE-c7974043e302442cbd7944ec13dd4f5b 795.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2659520.0 0.0 0.0 21.0 0.0 405.118 1.0 temp/specs_ms.mgf795 1.0 cis Resveratrol 4’-O-Beta-D-Glucuronide 405.1180082 1+ C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1 0.0 C20H20O9 CDEBVTGYVFHDMA-BMPGWQKJSA-N CDEBVTGYVFHDMA Phenylpropanoids and polyketides Stilbenes Stilbene glycosides Stilbenoids Monomeric stilbenes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c7974043e302442cbd7944ec13dd4f5b
796 1 405.118 1 405.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 108 GNPS2-PRIVATE-085ea89a2a48419d9ff27bd74917ab0a 796.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 199988.0 0.0 0.0 20.0 0.0 405.118 1.0 temp/specs_ms.mgf796 1.0 cis-Resveratrol 3-O-Beta-D-Glucuronide 405.1180082 1+ C1=CC=C(C=C1)O[C@H]2[C@@H](C([C@@H]([C@@](O2)(/C=C\C3=CC=C(C=C3)O)C(=O)O)O)(O)O)O InChI=1S/C20H20O9/c21-13-8-6-12(7-9-13)10-11-19(18(24)25)17(23)20(26,27)15(22)16(29-19)28-14-4-2-1-3-5-14/h1-11,15-17,21-23,26-27H,(H,24,25)/b11-10-/t15-,16+,17+,19-/m0/s1 0.0 C20H20O9 VKKGFSNFUTUJOD-SUQLGZLMSA-N VKKGFSNFUTUJOD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-085ea89a2a48419d9ff27bd74917ab0a
797 1 406.126 1 406.126 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 125 GNPS2-PRIVATE-adade620b3b74d499be76ae221bc0690 797.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1386510.0 0.0 0.0 15.0 0.0 406.126 1.0 temp/specs_ms.mgf797 1.0 (S)-Naproxen Acyl-Beta-D-glucuronide 406.1263823 1+ C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14-,15-,16+,17-,20-/m0/s1 0.0 C20H22O9 XRHIELLXTVJOKM-ODXKUVGNSA-N XRHIELLXTVJOKM Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-adade620b3b74d499be76ae221bc0690
798 1 416.155 1 416.155 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 7 GNPS2-PRIVATE-c33bd89f8da44b40851b4e09f9fbd66d 798.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 4920170.0 0.0 0.0 15.0 0.0 416.155 1.0 temp/specs_ms.mgf798 1.0 monobutyl phthalate acyl-b-D-glucuronide 416.1550293 1+ CCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C18H22O10/c1-2-3-8-26-16(24)9-6-4-5-7-10(9)17(25)28-18-13(21)11(19)12(20)14(27-18)15(22)23/h4-7,11-14,18-21H,2-3,8H2,1H3,(H,22,23)/t11-,12-,13+,14-,18-/m0/s1 0.0 C18H22O10 SCTNBUBWGRBAFE-PCBYGDGMSA-N SCTNBUBWGRBAFE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c33bd89f8da44b40851b4e09f9fbd66d
799 1 419.134 1 419.134 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-1f162388ceaf4cfa8bece7707d8e7219 799.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 418004.0 0.0 0.0 23.0 0.0 419.134 1.0 temp/specs_ms.mgf799 1.0 R,S Equol 7-β-D-Glucuronide 419.1336583 1+ C1[C@H](COC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O InChI=1S/C21H22O9/c22-13-4-1-10(2-5-13)12-7-11-3-6-14(8-15(11)28-9-12)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h1-6,8,12,16-19,21-25H,7,9H2,(H,26,27)/t12-,16+,17+,18-,19+,21-/m1/s1 0.0 C21H22O9 XDPLKWRSVXUQBN-LVEHSUOCSA-N XDPLKWRSVXUQBN Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-1f162388ceaf4cfa8bece7707d8e7219
800 1 422.181 1 422.181 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 129 GNPS2-PRIVATE-f6c60ffa2011433ea7cb289005a11d55 800.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2977240.0 0.0 0.0 17.0 0.0 422.181 1.0 temp/specs_ms.mgf800 1.0 BisphenolABeta-D-Glucuronide 422.180603 1+ CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1 0.0 C21H24O8 KHZOXXYQSBJDHB-HBWRTXEVSA-N KHZOXXYQSBJDHB Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f6c60ffa2011433ea7cb289005a11d55
801 1 431.097 1 431.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-57f6c27671504dc7bb034af7472362c8 801.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1671460.0 0.0 0.0 15.0 0.0 431.097 1.0 temp/specs_ms.mgf801 1.0 Daidzein 7-beta-D-Glucuronide 431.0972728 1+ C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O10 MMIBOZXVZLENRZ-ZFORQUDYSA-N MMIBOZXVZLENRZ Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-57f6c27671504dc7bb034af7472362c8
802 1 431.097 1 431.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-314428fc4a764cc68a9ab0bf3b5df98d 802.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 21383300.0 0.0 0.0 20.0 0.0 431.097 1.0 temp/specs_ms.mgf802 1.0 Daidzein 4’-Beta-D-Glucuronide 431.0972728 1+ C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O10 ATUYSKUVHUPXBV-ZFORQUDYSA-N ATUYSKUVHUPXBV Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-314428fc4a764cc68a9ab0bf3b5df98d
803 1 431.097 1 431.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-79e01e4ddf1540f8ab37b6a7be478113 803.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2631490.0 0.0 0.0 13.0 0.0 431.097 1.0 temp/specs_ms.mgf803 1.0 Chrysin 7-Glucuronide 431.0972728 1+ C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O10 IDRSJGHHZXBATQ-ZFORQUDYSA-N IDRSJGHHZXBATQ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-79e01e4ddf1540f8ab37b6a7be478113
804 1 432.202 1 432.202 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-be356fbc14f24dbdb5501a68c5b66894 804.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2049000.0 0.0 0.0 19.0 0.0 432.202 1.0 temp/specs_ms.mgf804 1.0 Diphenhydramine N-Beta-D-Glucuronide 432.2016783 1+ C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O InChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3/t17-,18-,19+,21-,22+/m0/s1 0.0 OAIGZXXQYIJBLR-WJJPVSRMSA-N OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-be356fbc14f24dbdb5501a68c5b66894
805 1 436.196 1 436.196 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 129 GNPS2-PRIVATE-cda0de275eaa4b8c9017e00e792d8eba 805.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 3980210.0 0.0 0.0 22.0 0.0 436.196 1.0 temp/specs_ms.mgf805 1.0 Bisphenol B Mono-b-D-glucuronide 436.196228 1+ CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O InChI=1S/C22H26O8/c1-3-22(2,12-4-8-14(23)9-5-12)13-6-10-15(11-7-13)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h4-11,16-19,21,23-26H,3H2,1-2H3,(H,27,28) 0.0 C22H26O8 BQAKSRYZEJBTTA-UHFFFAOYSA-N BQAKSRYZEJBTTA Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-cda0de275eaa4b8c9017e00e792d8eba
806 1 447.092 1 447.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-0cb76d81cb814a6ba58010eb2908f2a5 806.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5518280.0 0.0 0.0 18.0 0.0 447.092 1.0 temp/specs_ms.mgf806 1.0 Apigenin4'-O-b-D-Glucuronide 447.0921874 1+ C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H18O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O11 NKRGFKAFZUDVES-ZFORQUDYSA-N NKRGFKAFZUDVES Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0cb76d81cb814a6ba58010eb2908f2a5
807 1 447.092 1 447.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-f6a90ff5c863428bb0892bc8f486ee01 807.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5692460.0 0.0 0.0 18.0 0.0 447.092 1.0 temp/specs_ms.mgf807 1.0 Genistein 7-Beta-D-Glucuronide 447.0921874 1+ C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O11 JIVINIISUDEORF-ZFORQUDYSA-N JIVINIISUDEORF Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f6a90ff5c863428bb0892bc8f486ee01
808 1 447.092 1 447.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-a677d17f542b4226bf5b20010bffd496 808.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1167240.0 0.0 0.0 16.0 0.0 447.092 1.0 temp/specs_ms.mgf808 1.0 Genistein 4’-Beta-D-Glucuronide 447.0921874 1+ C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O11 NHEBJNCJBWUPCK-ZFORQUDYSA-N NHEBJNCJBWUPCK Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a677d17f542b4226bf5b20010bffd496
809 1 447.092 1 447.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-83297e08a13a48a9995848114027b92d 809.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 17151300.0 0.0 0.0 18.0 0.0 447.092 1.0 temp/specs_ms.mgf809 1.0 Apigenin 7-O-Glucuronide 447.0921874 1+ C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O11 JBFOLLJCGUCDQP-ZFORQUDYSA-N JBFOLLJCGUCDQP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-83297e08a13a48a9995848114027b92d
810 1 447.092 1 447.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-f08367607bb842118419930e2551f95f 810.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 3059420.0 0.0 0.0 13.0 0.0 447.092 1.0 temp/specs_ms.mgf810 1.0 Baicalin 447.0921874 1+ C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O11 IKIIZLYTISPENI-ZFORQUDYSA-N IKIIZLYTISPENI Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f08367607bb842118419930e2551f95f
811 1 447.201 1 447.201 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 14 GNPS2-PRIVATE-ecb1f9577ca4432d98dcc9cf1cf049c4 811.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 36349.9 0.0 0.0 14.0 0.0 447.201 1.0 temp/specs_ms.mgf811 1.0 Estrone-3-Glucuronide 447.2013439 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1 0.0 C24H30O8 FJAZVHYPASAQKM-JBAURARKSA-N FJAZVHYPASAQKM Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ecb1f9577ca4432d98dcc9cf1cf049c4
812 1 448.209 1 448.209 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-61e8f2a542ee403186ae7e35a64f65d4 812.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 355655.0 0.0 0.0 20.0 0.0 448.209 1.0 temp/specs_ms.mgf812 1.0 Estradiol 17-(B-D-Glucuronide) 448.2093811 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 0.0 C24H32O8 MTKNDAQYHASLID-QXYWQCSFSA-N MTKNDAQYHASLID Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-61e8f2a542ee403186ae7e35a64f65d4
813 1 449.108 1 449.108 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 66 GNPS2-PRIVATE-15b318df833145d5abecf3558bf54953 813.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1026080.0 0.0 0.0 22.0 0.0 449.108 1.0 temp/specs_ms.mgf813 1.0 naringenin 4'-O-b-D-glucuronide 449.1078375 1+ C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1 0.0 C21H20O11 DFIUUCDSSKATFP-DNPGXZAYSA-N DFIUUCDSSKATFP Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-15b318df833145d5abecf3558bf54953
814 1 449.108 1 449.108 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-514717f4be244dcab9ffd073906b4516 814.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1120660.0 0.0 0.0 16.0 0.0 449.108 1.0 temp/specs_ms.mgf814 1.0 Naringenin-7-O-β-D-Glucuronide 449.1078375 1+ C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O InChI=1S/C21H20O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13-,16-,17-,18+,19-,21+/m0/s1 0.0 C21H20O11 BDCRTIDKZGEVEN-CGXGPNJMSA-N BDCRTIDKZGEVEN Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-514717f4be244dcab9ffd073906b4516
815 1 449.217 1 449.217 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 108 GNPS2-PRIVATE-0982dc3cdae243cd9c5038a9613d4262 815.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 132096.0 0.0 0.0 25.0 0.0 449.217 1.0 temp/specs_ms.mgf815 1.0 Estradiol 3-(β-D-Glucuronide) 449.216994 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1 0.0 C24H32O8 MUOHJTRCBBDUOW-QXYWQCSFSA-N MUOHJTRCBBDUOW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0982dc3cdae243cd9c5038a9613d4262
816 1 450.139 1 450.139 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 7 GNPS2-PRIVATE-6b8cf1f91f62423d9e10ebd674d6c832 816.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 3443300.0 0.0 0.0 16.0 0.0 450.139 1.0 temp/specs_ms.mgf816 1.0 monobenzyl phthalate b-D-glucuronide 450.1394348 1+ C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O InChI=1S/C21H20O10/c22-14-15(23)17(18(25)26)30-21(16(14)24)31-20(28)13-9-5-4-8-12(13)19(27)29-10-11-6-2-1-3-7-11/h1-9,14-17,21-24H,10H2,(H,25,26)/t14-,15-,16+,17-,21-/m0/s1 0.0 C21H20O10 XRYVIGQHAGBRFV-QYRAFCHESA-N XRYVIGQHAGBRFV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6b8cf1f91f62423d9e10ebd674d6c832
817 1 454.15 1 454.15 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-8e2d71c7b7fb4cec8f7e14e5a3123fca 817.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 14213100.0 0.0 0.0 17.0 0.0 454.15 1.0 temp/specs_ms.mgf817 1.0 Desacetyl Bisacodyl b-D-Glucuronide 454.1496427 1+ C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C24H23NO8/c26-15-8-4-13(5-9-15)18(17-3-1-2-12-25-17)14-6-10-16(11-7-14)32-24-21(29)19(27)20(28)22(33-24)23(30)31/h1-12,18-22,24,26-29H,(H,30,31)/t18?,19-,20-,21+,22-,24+/m0/s1 0.0 C24H23NO8 RRVPDCNRRXUDQK-JZOWGYKDSA-N RRVPDCNRRXUDQK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-8e2d71c7b7fb4cec8f7e14e5a3123fca
818 1 461.108 1 461.108 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-e7c2b84c677a4573b53d22e905997bc3 818.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 226257.0 0.0 0.0 21.0 0.0 461.108 1.0 temp/specs_ms.mgf818 1.0 Wogonoside 461.1078375 1+ COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1 0.0 C22H20O11 LNOHXHDWGCMVCO-NTKSAMNMSA-N LNOHXHDWGCMVCO Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e7c2b84c677a4573b53d22e905997bc3
819 1 462.113 0 462.113 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-c401d1b7c9ae481a8174ca00a6e9ca08 819.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 145721.0 0.0 0.0 18.0 0.0 462.113 0.0 temp/specs_ms.mgf819 1.0 Formononetin 7-O-Beta-D-Glucuronide 462.1126616 0+ COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C22H20O10/c1-29-11-4-2-10(3-5-11)14-9-30-15-8-12(6-7-13(15)16(14)23)31-22-19(26)17(24)18(25)20(32-22)21(27)28/h2-9,17-20,22,24-26H,1H3,(H,27,28)/t17-,18-,19+,20-,22+/m0/s1 0.0 C22H20O10 UMBVLOHYPOQARY-SXFAUFNYSA-N UMBVLOHYPOQARY Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c401d1b7c9ae481a8174ca00a6e9ca08
820 1 463.087 1 463.087 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-3b9ede91cb934cec99d382122f41bf11 820.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1140550.0 0.0 0.0 19.0 0.0 463.087 1.0 temp/specs_ms.mgf820 1.0 Scutellarin 463.087102 1+ C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O12 DJSISFGPUUYILV-ZFORQUDYSA-N DJSISFGPUUYILV Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3b9ede91cb934cec99d382122f41bf11
821 1 463.087 1 463.087 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-0bc6d87249d94980b411dafedf27ffa3 821.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1853050.0 0.0 0.0 16.0 0.0 463.087 1.0 temp/specs_ms.mgf821 1.0 Luteolin 7-O-Glucuronide 463.087102 1+ C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O12 VSUOKLTVXQRUSG-ZFORQUDYSA-N VSUOKLTVXQRUSG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0bc6d87249d94980b411dafedf27ffa3
822 1 463.087 1 463.087 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-bf93f68f000449ba9782493aa8ea1d77 822.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1274520.0 0.0 0.0 18.0 0.0 463.087 1.0 temp/specs_ms.mgf822 1.0 Kaempferol 3-glucuronide 463.087102 1+ C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1 0.0 C21H18O12 FNTJVYCFNVUBOL-ZUGPOPFOSA-N FNTJVYCFNVUBOL Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-bf93f68f000449ba9782493aa8ea1d77
823 1 465.212 1 465.212 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 14 GNPS2-PRIVATE-72dc5459f7384bdcafc3c88f5a49f97b 823.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 343830.0 0.0 0.0 17.0 0.0 465.212 1.0 temp/specs_ms.mgf823 1.0 Estriol 16α-(β-D-Glucuronide) 465.2119086 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1 0.0 C24H32O9 FQYGGFDZJFIDPU-JRSYHJKYSA-N FQYGGFDZJFIDPU Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-72dc5459f7384bdcafc3c88f5a49f97b
824 1 465.212 1 465.212 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 108 GNPS2-PRIVATE-c6c97d1e9fc24f40b67532f3698189ec 824.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 127261.0 0.0 0.0 26.0 0.0 465.212 1.0 temp/specs_ms.mgf824 1.0 4-hydroxyestradiol 4-O-beta-D-Glucuronide 465.2119086 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O InChI=1S/C24H32O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,16-19,21,23,25-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,16+,17+,18+,19-,21+,23-,24+/m1/s1 0.0 C24H32O9 YQYZVYZSWJLJHS-WJXPAFDLSA-N YQYZVYZSWJLJHS Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c6c97d1e9fc24f40b67532f3698189ec
825 1 471.222 1 471.222 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 95 GNPS2-PRIVATE-753cf040d6524415bda1e03bc1171c57 825.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 346631.0 0.0 0.0 15.0 0.0 471.222 1.0 temp/specs_ms.mgf825 1.0 (S)-6-Gingerol-4'-O-Beta-glucuronide 471.2224733 1+ CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC)O InChI=1S/C23H34O10/c1-3-4-5-6-14(24)12-15(25)9-7-13-8-10-16(17(11-13)31-2)32-23-20(28)18(26)19(27)21(33-23)22(29)30/h8,10-11,14,18-21,23-24,26-28H,3-7,9,12H2,1-2H3,(H,29,30)/t14-,18-,19-,20+,21-,23+/m0/s1 0.0 C23H34O10 KMTDSRGINFRYEZ-RTAUHAPSSA-N KMTDSRGINFRYEZ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-753cf040d6524415bda1e03bc1171c57
826 1 472.217 1 472.217 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 7 GNPS2-PRIVATE-79a524fe6a80453c9fa727c10dc129e3 826.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 14922500.0 0.0 0.0 17.0 0.0 472.217 1.0 temp/specs_ms.mgf826 1.0 monooctyl phthalate b-D-glucuronide 472.2174683 1+ CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C22H30O10/c1-2-3-4-5-6-9-12-30-20(28)13-10-7-8-11-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h7-8,10-11,15-18,22-25H,2-6,9,12H2,1H3,(H,26,27)/t15?,16-,17?,18-,22-/m0/s1 0.0 C22H30O10 KXDPQGGKTQGLOW-CPJVMOPHSA-N KXDPQGGKTQGLOW mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-79a524fe6a80453c9fa727c10dc129e3
827 1 472.218 1 472.218 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 7 GNPS2-PRIVATE-62b281bb7c2a4209ab5004c24e604ab7 827.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 15704000.0 0.0 0.0 21.0 0.0 472.218 1.0 temp/specs_ms.mgf827 1.0 mono-2-ethylhexyl phthalate glucuronide 472.2175598 1+ CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O InChI=1S/C22H30O10/c1-3-5-8-12(4-2)11-30-20(28)13-9-6-7-10-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h6-7,9-10,12,15-18,22-25H,3-5,8,11H2,1-2H3,(H,26,27)/t12?,15-,16-,17+,18-,22-/m0/s1 0.0 C22H30O10 UDJLVIABEVCMKC-OUTMRZRFSA-N UDJLVIABEVCMKC Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-62b281bb7c2a4209ab5004c24e604ab7
828 1 475.233 1 475.233 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 19 GNPS2-PRIVATE-df019d18d578457d92b9a26274dec8a6 828.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 4681290.0 0.0 0.0 16.0 0.0 475.233 1.0 temp/specs_ms.mgf828 1.0 norethindrone b-D-Glucuronide 475.232644 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35 InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,12,15-22,24,28-30H,4-11H2,2H3,(H,31,32)/t15-,16+,17+,18-,19-,20-,21+,22-,24-,25-,26-/m0/s1 0.0 CQOHDQNOAACQBL-GBJMIENCSA-N CQOHDQNOAACQBL mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-df019d18d578457d92b9a26274dec8a6
829 1 475.269 1 475.269 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-22ed2f86063b41f09ea46a28ec12c6cb 829.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 84279.3 0.0 0.0 20.0 0.0 475.269 1.0 temp/specs_ms.mgf829 1.0 Tetrahydro 11-Deoxycorticosterone 3 Alpha-Beta-D-Glucuronide 475.26902 1+ C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O InChI=1S/C27H42O9/c1-26-9-7-14(35-25-22(32)20(30)21(31)23(36-25)24(33)34)11-13(26)3-4-15-16-5-6-18(19(29)12-28)27(16,2)10-8-17(15)26/h13-18,20-23,25,28,30-32H,3-12H2,1-2H3,(H,33,34)/t13-,14-,15+,16+,17+,18-,20+,21+,22-,23+,25-,26+,27+/m1/s1 0.0 C27H42O9 FHNOSGJSTZJIRI-RVBRMEHISA-N FHNOSGJSTZJIRI Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-22ed2f86063b41f09ea46a28ec12c6cb
830 1 477.103 1 477.103 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 118 GNPS2-PRIVATE-51d632c6161741b99e6e314fef3b0d58 830.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2270970.0 0.0 0.0 21.0 0.0 477.103 1.0 temp/specs_ms.mgf830 1.0 Diosmetin 7-O-Beta-D-Glucuronide 477.1027521 1+ COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1 0.0 C22H20O12 XCKMDTYMOHXUHG-SXFAUFNYSA-N XCKMDTYMOHXUHG Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-51d632c6161741b99e6e314fef3b0d58
831 1 477.103 1 477.103 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 118 GNPS2-PRIVATE-6c219e4804134da08f61a53fbee49c8b 831.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1134470.0 0.0 0.0 18.0 0.0 477.103 1.0 temp/specs_ms.mgf831 1.0 Diosmetin 3-O-Beta-D-Glucuronide 477.1027521 1+ COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C22H20O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1 0.0 C22H20O12 VATVKLJSQQBZTF-SXFAUFNYSA-N VATVKLJSQQBZTF Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6c219e4804134da08f61a53fbee49c8b
832 1 479.082 1 479.082 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 105 GNPS2-PRIVATE-7ed2d87d531d4a3798ceb2c837ad0077 832.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 710258.0 0.0 0.0 18.0 0.0 479.082 1.0 temp/specs_ms.mgf832 1.0 Quercetin7-O-Beta-D-Glucuronide 479.0820166 1+ C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1 0.0 C21H18O13 JXWGCVLNCGCZRU-JENRNSKYSA-N JXWGCVLNCGCZRU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-7ed2d87d531d4a3798ceb2c837ad0077
833 1 479.082 1 479.082 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 53 GNPS2-PRIVATE-aae4b5652ad94af7bb45101ff7999038 833.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1139080.0 0.0 0.0 20.0 0.0 479.082 1.0 temp/specs_ms.mgf833 1.0 Quercetin 3-O-glucuronide 479.0820166 1+ C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1 0.0 C21H18O13 DUBCCGAQYVUYEU-ZUGPOPFOSA-N DUBCCGAQYVUYEU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-aae4b5652ad94af7bb45101ff7999038
834 1 479.118 1 479.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 66 GNPS2-PRIVATE-9d40e3d48ce549b68fa9890055a7efbf 834.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 7930970.0 0.0 0.0 18.0 0.0 479.118 1.0 temp/specs_ms.mgf834 1.0 rac-Hesperetin 7-O-beta-D-Glucuronide 479.1184021 1+ COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t14-,17-,18-,19+,20-,22+/m0/s1 0.0 C22H22O12 NEAWXAXVQDDFJL-QBUJOIIVSA-N NEAWXAXVQDDFJL Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-9d40e3d48ce549b68fa9890055a7efbf
835 1 479.118 1 479.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 66 GNPS2-PRIVATE-f813c5faca2c488789927438ec896ace 835.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 646189.0 0.0 0.0 24.0 0.0 479.118 1.0 temp/specs_ms.mgf835 1.0 rac-Hesperetin 3’-O-Beta-D-Glucuronide (Mixture of Diastereomers) 479.1184021 1+ COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1 0.0 C22H22O12 PJAUEKWZQWLQSU-WDXLFLMVSA-N PJAUEKWZQWLQSU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f813c5faca2c488789927438ec896ace
836 1 479.118 1 479.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 66 GNPS2-PRIVATE-13604e4fe60d45e9a8573f055a1bd16e 836.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 950559.0 0.0 0.0 25.0 0.0 479.118 1.0 temp/specs_ms.mgf836 1.0 Hesperetin 3’-O-Beta-D-Glucuronide 479.1184021 1+ COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1 0.0 C22H22O12 PJAUEKWZQWLQSU-WDXLFLMVSA-N PJAUEKWZQWLQSU Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavanones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-13604e4fe60d45e9a8573f055a1bd16e
837 1 480.223 1 480.223 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 27 GNPS2-PRIVATE-55a3f6f90fc94d7f8d4aba6277979b7e 837.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1077640.0 0.0 0.0 26.0 0.0 480.223 1.0 temp/specs_ms.mgf837 1.0 16a-Hydroxyestrone 16-b-D-Glucuronide Sodium Salt 480.2229004 1+ C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1 0.0 C24H30O9 JLYJQBHANCHTOW-OWYKRJLGSA-N JLYJQBHANCHTOW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-55a3f6f90fc94d7f8d4aba6277979b7e
838 1 486.972 1 486.972 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 68 GNPS2-PRIVATE-2ba1dde3b97c4480a6b523628026977a 838.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 93298.3 0.0 0.0 17.0 0.0 486.972 1.0 temp/specs_ms.mgf838 1.0 Triclosan O-beta-D-Glucuronide 486.97247 1+ C1=CC(=C(C=C1Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC3=C(C=C(C=C3)Cl)Cl InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18+/m0/s1 0.0 C18H15Cl3O8 DNYVWBJVOYZRCX-RNGZQALNSA-N DNYVWBJVOYZRCX Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-2ba1dde3b97c4480a6b523628026977a
839 1 495.077 1 495.077 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 105 GNPS2-PRIVATE-18468c91f9994f73a36523f90ef51036 839.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1356740.0 0.0 0.0 22.0 0.0 495.077 1.0 temp/specs_ms.mgf839 1.0 Hibifolin CRS 495.0769313 1+ C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1 0.0 C21H18O14 KHVMAMXQPVHXTJ-ORYXKJSJSA-N KHVMAMXQPVHXTJ Phenylpropanoids and polyketides Flavonoids Flavonoid glycosides Flavonoids Flavonols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-18468c91f9994f73a36523f90ef51036
840 1 501.248 1 501.248 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 19 GNPS2-PRIVATE-4c3720d7c7514ec59c421f504892eb6d 840.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 326045.0 0.0 0.0 17.0 0.0 501.248 1.0 temp/specs_ms.mgf840 1.0 Etonogestrel beta-D-Glucuronide 501.2482941 1+ CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35 InChI=1S/C28H36O8/c1-4-27-13-14(3)20-17-9-7-16(29)12-15(17)6-8-18(20)19(27)10-11-28(27,5-2)36-26-23(32)21(30)22(31)24(35-26)25(33)34/h2,12,17-24,26,30-32H,3-4,6-11,13H2,1H3,(H,33,34)/t17-,18-,19-,20+,21-,22-,23+,24-,26-,27-,28-/m0/s1 0.0 ZEIPQROXKPESNS-UYWVDHFESA-N ZEIPQROXKPESNS Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4c3720d7c7514ec59c421f504892eb6d
841 1 507.259 1 507.259 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 19 GNPS2-PRIVATE-fd13dc0012e940c4b5515c086cd8d9e9 841.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 546164.0 0.0 0.0 22.0 0.0 507.259 1.0 temp/specs_ms.mgf841 1.0 11Alpha-Hydroxy Progesterone Beta-D-Glucuronide 507.2588588 1+ CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1 0.0 C27H38O9 WVTMNZAPPOMZST-RKCIHFDFSA-N WVTMNZAPPOMZST Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fd13dc0012e940c4b5515c086cd8d9e9
842 1 511.054 1 511.054 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 119 GNPS2-PRIVATE-3daa28efcde14720b1c9dad78b376405 842.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 368642.0 0.0 0.0 17.0 0.0 511.054 1.0 temp/specs_ms.mgf842 1.0 Daidzein7-Beta-D-Glucuronide4’-SulfateDisodiumSalt 511.0540876 1+ C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O InChI=1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O13S GFHHFNZYJNKWPT-ZFORQUDYSA-N GFHHFNZYJNKWPT Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3daa28efcde14720b1c9dad78b376405
843 1 512.227 1 512.227 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 129 GNPS2-PRIVATE-90d016e89eab4e91b6d170798e5ee603 843.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 24060200.0 0.0 0.0 18.0 0.0 512.227 1.0 temp/specs_ms.mgf843 1.0 4’-O-BenzylBisphenolABeta-D-Glucuronide 512.227417 1+ CC(C)(C1=CC=C(C=C1)OCC2=CC=CC=C2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C28H30O8/c1-28(2,18-8-12-20(13-9-18)34-16-17-6-4-3-5-7-17)19-10-14-21(15-11-19)35-27-24(31)22(29)23(30)25(36-27)26(32)33/h3-15,22-25,27,29-31H,16H2,1-2H3,(H,32,33)/t22-,23-,24+,25-,27+/m0/s1 0.0 C28H30O8 IPNOLPOOJSMDMO-GAYSTUHSSA-N IPNOLPOOJSMDMO Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-90d016e89eab4e91b6d170798e5ee603
844 1 512.285 1 512.285 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-48996bfb2f3f4222a89621a496001157 844.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 17535800.0 0.0 0.0 23.0 0.0 512.285 1.0 temp/specs_ms.mgf844 1.0 isosteviol acyl-b-D-glucuronide 512.2850952 1+ C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C InChI=1S/C26H38O9/c1-23-9-5-14-24(2)7-4-8-25(3,13(24)6-10-26(14,12-23)11-15(23)27)22(33)35-21-18(30)16(28)17(29)19(34-21)20(31)32/h13-14,16-19,21,28-30H,4-12H2,1-3H3,(H,31,32)/t13-,14-,16-,17-,18+,19-,21-,23-,24+,25+,26-/m0/s1 0.0 C26H38O9 HIZZTUWFGBYLHI-QNMZKQGNSA-N HIZZTUWFGBYLHI Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Norkaurane diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-48996bfb2f3f4222a89621a496001157
845 1 512.285 1 512.285 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 12 GNPS2-PRIVATE-fe4b853966d244768a92d5a600c4d9b2 845.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 3425160.0 0.0 0.0 22.0 0.0 512.285 1.0 temp/specs_ms.mgf845 1.0 Steviol Acyl Glucuronide 512.2851563 1+ C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O InChI=1S/C26H38O9/c1-13-11-25-9-5-14-23(2,15(25)6-10-26(13,33)12-25)7-4-8-24(14,3)22(32)35-21-18(29)16(27)17(28)19(34-21)20(30)31/h14-19,21,27-29,33H,1,4-12H2,2-3H3,(H,30,31)/t14-,15-,16?,17?,18?,19?,21?,23+,24+,25+,26-/m0/s1 0.0 C26H38O9 UWKMRMSZJBDGGY-OEVVWQNPSA-N UWKMRMSZJBDGGY Lipids and lipid-like molecules Prenol lipids Terpene glycosides Diterpenoids Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-fe4b853966d244768a92d5a600c4d9b2
846 1 512.322 1 512.322 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 27 GNPS2-PRIVATE-b2c2e6572e734dad920609c893c8d203 846.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5503810.0 0.0 0.0 22.0 0.0 512.322 1.0 temp/specs_ms.mgf846 1.0 pregnanolone 3-b-D-glucuronide 512.3217163 1+ CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C InChI=1S/C27H42O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h14-23,25,29-31H,4-12H2,1-3H3,(H,32,33)/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23+,25-,26+,27-/m1/s1 0.0 C27H42O8 MTPPQBWTGIHMPB-IAIFGNTJSA-N MTPPQBWTGIHMPB Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-b2c2e6572e734dad920609c893c8d203
847 1 514.338 1 514.338 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 27 GNPS2-PRIVATE-a3f2d29449684e33867b03ef8a1295aa 847.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 467829.0 0.0 0.0 18.0 0.0 514.338 1.0 temp/specs_ms.mgf847 1.0 Pregnanediol-3-Glucuronide 514.3375244 1+ C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C)O InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1 0.0 C27H44O8 ZFFFJLDTCLJDHL-JQYCEVDMSA-N ZFFFJLDTCLJDHL Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-a3f2d29449684e33867b03ef8a1295aa
848 1 527.049 1 527.049 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 119 GNPS2-PRIVATE-c3436a57f305436696ff51c1b1a65ac0 848.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 245997.0 0.0 0.0 19.0 0.0 527.049 1.0 temp/specs_ms.mgf848 1.0 Genistein 7-Beta-D-Glucuronide 4’-Sulfate 527.0490023 1+ C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O InChI=1S/C21H18O14S/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O14S KYWPDPYIBFQJOX-ZFORQUDYSA-N KYWPDPYIBFQJOX Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c3436a57f305436696ff51c1b1a65ac0
849 1 527.049 1 527.049 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-77e48d7249e14219b4483fe279db529a 849.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 50741.1 0.0 0.0 16.0 0.0 527.049 1.0 temp/specs_ms.mgf849 1.0 Genistein-7-sulfate 4’-b-D-glucuronide 527.0490023 1+ C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C21H18O14S/c22-12-5-10(35-36(29,30)31)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)33-21-18(26)16(24)17(25)19(34-21)20(27)28/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1 0.0 C21H18O14S SQCSMLZKGFBVFL-ZFORQUDYSA-N SQCSMLZKGFBVFL Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoids Isoflavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-77e48d7249e14219b4483fe279db529a
850 1 539.249 1 539.249 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 19 GNPS2-PRIVATE-edfc82d1307841f291f62e10043f7953 850.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2603980.0 0.0 0.0 23.0 0.0 539.249 1.0 temp/specs_ms.mgf850 1.0 Cortisol 21-Beta-D-Glucuronide 539.248688 1+ C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C)O InChI=1S/C27H38O11/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35/h9,14-16,18-22,24,29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35)/t14-,15-,16-,18+,19-,20-,21+,22-,24+,25-,26-,27-/m0/s1 0.0 C27H38O11 SXDBDFVHISOKJP-YXSMBZLISA-N SXDBDFVHISOKJP Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-edfc82d1307841f291f62e10043f7953
851 1 545.165 1 545.165 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 11 GNPS2-PRIVATE-350ed9314822476790526e8344eecd29 851.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 10177800.0 0.0 0.0 20.0 0.0 545.165 1.0 temp/specs_ms.mgf851 1.0 Curcumin Beta-D-Glucuronide 545.1653523 1+ COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC)O InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1 0.0 C27H28O12 BNSAVBGHRVFVNN-XSCLDSQRSA-N BNSAVBGHRVFVNN Phenylpropanoids and polyketides Diarylheptanoids Linear diarylheptanoids Diarylheptanoids Linear diarylheptanoids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-350ed9314822476790526e8344eecd29
852 1 553.337 1 553.337 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 14 GNPS2-PRIVATE-06fa192c5ba6418586d3c2db837593b3 852.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 189772.0 0.0 0.0 20.0 0.0 553.337 1.0 temp/specs_ms.mgf852 1.0 lithocholic acid 3-O-glucuronide 553.3371091 1+ C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 0.0 C30H48O9 GIQXKAXWRLHLDD-VOJQCDQYSA-N GIQXKAXWRLHLDD Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-06fa192c5ba6418586d3c2db837593b3
853 1 553.337 1 553.337 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 14 GNPS2-PRIVATE-063e415981f143d581d8abba236afa6c 853.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 360651.0 0.0 0.0 21.0 0.0 553.337 1.0 temp/specs_ms.mgf853 1.0 lithocholic Acid 24-Acyl-O-beta-D-glucuronide 553.3371091 1+ C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 0.0 C30H48O9 YRGNGOBHHWKRFH-VYACWCJYSA-N YRGNGOBHHWKRFH Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-063e415981f143d581d8abba236afa6c
854 1 569.332 1 569.332 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 27 GNPS2-PRIVATE-d2e315de68ec4513a08ad44ed263f3f2 854.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1127510.0 0.0 0.0 23.0 0.0 569.332 1.0 temp/specs_ms.mgf854 1.0 Deoxycholic Acid 3-O-Beta-D-Glucuronide 569.3320237 1+ C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](CC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17?,18-,19+,20?,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1 0.0 C30H48O10 NNEIBJNHWVDJBA-SOCHZDMXSA-N NNEIBJNHWVDJBA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-d2e315de68ec4513a08ad44ed263f3f2
855 1 569.332 1 569.332 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-f6561a9d46a848479306b55804dbd93f 855.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 49276.0 0.0 0.0 13.0 0.0 569.332 1.0 temp/specs_ms.mgf855 1.0 Ursodeoxycholic Acid Acyl-Beta-D-glucuronide 569.3320237 1+ C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 0.0 C30H48O10 ZTJBLIAPAIPNJE-HRDSWUDVSA-N ZTJBLIAPAIPNJE Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f6561a9d46a848479306b55804dbd93f
856 1 569.332 1 569.332 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 27 GNPS2-PRIVATE-240969b55da048378a5a310d677ea636 856.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 179900.0 0.0 0.0 21.0 0.0 569.332 1.0 temp/specs_ms.mgf856 1.0 Chenodeoxycholic Acid 24-Acyl-β-D-Glucuronide 569.3320237 1+ C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 0.0 C30H48O10 ZTJBLIAPAIPNJE-BWGRGVIUSA-N ZTJBLIAPAIPNJE Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-240969b55da048378a5a310d677ea636
857 1 577.373 1 577.373 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-f927118f5c85460fa7bb08dc3d4721ca 857.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 833533.0 0.0 0.0 19.0 0.0 577.373 1.0 temp/specs_ms.mgf857 1.0 25-Hydroxyvitamin D3 3-Glucuronide 577.3734946 1+ C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=C/C=C\3/C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C InChI=1S/C33H52O8/c1-19-10-13-23(40-31-28(36)26(34)27(35)29(41-31)30(37)38)18-22(19)12-11-21-9-7-17-33(5)24(14-15-25(21)33)20(2)8-6-16-32(3,4)39/h11-12,20,23-29,31,34-36,39H,1,6-10,13-18H2,2-5H3,(H,37,38)/b21-11?,22-12-/t20-,23+,24-,25+,26+,27+,28-,29+,31-,33-/m1/s1 0.0 C33H52O8 RYOQRDXVFJRWFJ-VSPJZSAXSA-N RYOQRDXVFJRWFJ Steroids Vitamin D3 and derivatives Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f927118f5c85460fa7bb08dc3d4721ca
858 1 585.327 1 585.327 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 89 GNPS2-PRIVATE-82ada241cd95419199fe199c7f598249 858.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1830550.0 0.0 0.0 26.0 0.0 585.327 1.0 temp/specs_ms.mgf858 1.0 Cholic Acid 3-O-Beta-Glucuronide 585.3269384 1+ C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)O)C InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 0.0 C30H48O11 RBLDVEUUCHVWMW-SXYQVCRBSA-N RBLDVEUUCHVWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-82ada241cd95419199fe199c7f598249
859 1 585.327 1 585.327 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 89 GNPS2-PRIVATE-688ba40334d6432485c4a216a75445f0 859.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 6984880.0 0.0 0.0 21.0 0.0 585.327 1.0 temp/specs_ms.mgf859 1.0 Cholic Acid Acyl Glucuronide 585.3269384 1+ C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 0.0 C30H48O11 AIUGVBWFKAVAIZ-SXYQVCRBSA-N AIUGVBWFKAVAIZ Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-688ba40334d6432485c4a216a75445f0
860 1 586.358 1 586.358 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 27 GNPS2-PRIVATE-6325124ee3cd4e3ebebf8169111e31a9 860.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 6946400.0 0.0 0.0 21.0 0.0 586.358 1.0 temp/specs_ms.mgf860 1.0 Ursodeoxycholic Acid-3-O-Beta-D-glucuronide 586.3582153 1+ C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1 0.0 C30H48O10 GDNGOAUIUTXUES-HRDSWUDVSA-N GDNGOAUIUTXUES Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-6325124ee3cd4e3ebebf8169111e31a9
861 1 598.213 1 598.213 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 129 GNPS2-PRIVATE-272a490acd0c4261b9da00648f1c395c 861.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 3930660.0 0.0 0.0 22.0 0.0 598.213 1.0 temp/specs_ms.mgf861 1.0 BisphenolABis-(b-D-glucuronide) 598.2126465 1+ CC(C)(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=C(C=C3)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C27H32O14/c1-27(2,11-3-7-13(8-4-11)38-25-19(32)15(28)17(30)21(40-25)23(34)35)12-5-9-14(10-6-12)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h3-10,15-22,25-26,28-33H,1-2H3,(H,34,35)(H,36,37)/t15-,16?,17-,18-,19+,20?,21-,22-,25+,26+/m0/s1 0.0 C27H32O14 ABSNOFSDPWIKPP-PLDRNLQLSA-N ABSNOFSDPWIKPP Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-272a490acd0c4261b9da00648f1c395c
862 1 602.353 1 602.353 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 89 GNPS2-PRIVATE-53ea507d28a4492ebcaacf1dc1106c14 862.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 9156650.0 0.0 0.0 23.0 0.0 602.353 1.0 temp/specs_ms.mgf862 1.0 Beta-Muricholic Acid Glucuronide Conjugate 4 602.353088 1+ C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23+,24+,25-,26+,28-,29-,30-/m1/s1 0.0 C30H48O11 XPBXRQXFXJGCIA-DVHZWPHASA-N XPBXRQXFXJGCIA Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-53ea507d28a4492ebcaacf1dc1106c14
863 1 620.128 1 620.128 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf -1 GNPS2-PRIVATE-3078a4755e804105abf95e78abaf3798 863.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 2453230.0 0.0 0.0 19.0 0.0 620.128 1.0 temp/specs_ms.mgf863 1.0 Bisphenol S Bis-b-d-Glucuronide 620.1277466 1+ C1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)S(=O)(=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O InChI=1S/C24H26O16S/c25-13-15(27)19(21(31)32)39-23(17(13)29)37-9-1-5-11(6-2-9)41(35,36)12-7-3-10(4-8-12)38-24-18(30)14(26)16(28)20(40-24)22(33)34/h1-8,13-20,23-30H,(H,31,32)(H,33,34)/t13-,14-,15-,16-,17+,18+,19-,20-,23+,24+/m0/s1 0.0 C24H26O16S BYULAZKNHSDKSB-BLIYCHAISA-N BYULAZKNHSDKSB Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-3078a4755e804105abf95e78abaf3798
864 1 626.353 1 626.353 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 27 GNPS2-PRIVATE-c70a15bf1b734acf879345de2cac6701 864.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 299323.0 0.0 0.0 25.0 0.0 626.353 1.0 temp/specs_ms.mgf864 1.0 Glycohyodeoxycholic Acid 3-O-Beta-Glucuronide Disodium Salt 626.3534546 1+ C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C32H51NO11/c1-15(4-7-23(35)33-14-24(36)37)18-5-6-19-17-13-22(34)21-12-16(8-10-32(21,3)20(17)9-11-31(18,19)2)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16?,17+,18-,19+,20+,21+,22+,25+,26+,27-,28+,30-,31-,32-/m1/s1 0.0 C32H51NO11 PWPUUBCOUBVDJN-PJISRTLRSA-N PWPUUBCOUBVDJN Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-c70a15bf1b734acf879345de2cac6701
865 1 626.354 1 626.354 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 27 GNPS2-PRIVATE-ef707e3b83e44859a1cf05dc199efbdb 865.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 326814.0 0.0 0.0 24.0 0.0 626.354 1.0 temp/specs_ms.mgf865 1.0 Glycochenodeoxycholic Acid-3-O-Beta-glucuronide 626.3534875 1+ C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1 0.0 C32H51NO11 ABFZMYIIUREPLL-ASWJIRIHSA-N ABFZMYIIUREPLL Lipids and lipid-like molecules Steroids and steroid derivatives Steroidal glycosides Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-ef707e3b83e44859a1cf05dc199efbdb
866 1 626.354 1 626.354 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 27 GNPS2-PRIVATE-124c5e7f9127400ca85bdfb1817182b8 866.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 1142660.0 0.0 0.0 22.0 0.0 626.354 1.0 temp/specs_ms.mgf866 1.0 Glycodeoxycholic Acid-3-O-Beta-glucuronide 626.3534875 1+ C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H](C([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16-,17-,18+,19-,20+,21+,22+,25?,26+,27-,28+,30-,31+,32-/m1/s1 0.0 C32H51NO11 MAOYDRTVUKYHRQ-XIYMWUFISA-N MAOYDRTVUKYHRQ Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-124c5e7f9127400ca85bdfb1817182b8
867 1 647.379 1 647.379 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 14 GNPS2-PRIVATE-0631ab45af2f4a479f6a686922b5e0e7 867.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 9368400.0 0.0 0.0 26.0 0.0 647.379 1.0 temp/specs_ms.mgf867 1.0 18alpha-Glycyrrhetinic Acid 3-O-beta-D-Glucuronide 647.3789739 1+ C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21+,22+,23+,24+,25-,26+,27-,29-,32-,33+,34+,35-,36-/m1/s1 0.0 C36H54O10 HLDYLAJAWSKPFZ-QHTHLUDZSA-N HLDYLAJAWSKPFZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-0631ab45af2f4a479f6a686922b5e0e7
868 1 647.379 1 647.379 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 14 GNPS2-PRIVATE-633c1315cf9348f2b158b79a136b4194 868.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 6679090.0 0.0 0.0 28.0 0.0 647.379 1.0 temp/specs_ms.mgf868 1.0 Glycyrrhetic Acid 3-O-Beta-D-Glucuronide 647.3789739 1+ C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1 0.0 C36H54O10 HLDYLAJAWSKPFZ-QDPIGISRSA-N HLDYLAJAWSKPFZ Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-633c1315cf9348f2b158b79a136b4194
869 1 661.395 1 661.395 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 14 GNPS2-PRIVATE-f4b609b53f9243eb81039029f15f839d 869.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 779508.0 0.0 0.0 21.0 0.0 661.395 1.0 temp/specs_ms.mgf869 1.0 Gypsogenin-3-O-glucuronide 661.394624 1+ C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O InChI=1S/C37H56O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,19,21-28,30,39-41H,9-18H2,1-7H3,(H,43,44)/t21-,22+,23+,24-,25-,26-,27+,28-,30+,33-,34-,35+,36+,37-/m0/s1 0.0 C37H56O10 LHZZULHOQSQSJN-UPGAAKEKSA-N LHZZULHOQSQSJN Lipids and lipid-like molecules Prenol lipids Terpene glycosides Triterpenoids Oleanane triterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-f4b609b53f9243eb81039029f15f839d
870 1 827.829 1 827.829 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 51 GNPS2-PRIVATE-e8278c6807034f40be90a371f0ad318b 870.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 5039520.0 0.0 0.0 44.0 0.0 827.829 1.0 temp/specs_ms.mgf870 1.0 3,3',5'-Triiodo-L-thyronine O-Beta-D-Glucuronide 827.8294158 1+ C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I InChI=1S/C21H20I3NO10/c22-9-3-7(4-12(25)19(29)30)1-2-13(9)33-8-5-10(23)17(11(24)6-8)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-3,5-6,12,14-16,18,21,26-28H,4,25H2,(H,29,30)(H,31,32)/t12-,14-,15-,16+,18-,21+/m0/s1 0.0 C21H20I3NO10 JEHVAYWAGFSNHA-ZDXOGFQLSA-N JEHVAYWAGFSNHA mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-e8278c6807034f40be90a371f0ad318b
871 1 953.726 1 953.726 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf 51 GNPS2-PRIVATE-4ce8001f2b014843ac396c2d4df00847 871.0 specs_ms.mgf 240820_posGlcA_standards_single_adduct_v2.mgf 1.0 10095600.0 0.0 0.0 48.0 0.0 953.726 1.0 temp/specs_ms.mgf871 1.0 Thyroxine 4’-O-beta-D-Glucuronide 953.7260638 1+ C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I)I)C[C@@H](C(=O)O)N InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21+/m0/s1 0.0 C21H19I4NO10 RGHRJBIKIYUHEV-OBOXGAGSSA-N RGHRJBIKIYUHEV Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Polyketides mzspec:GNPS:GNPS-LIBRARY:GNPS2-PRIVATE-4ce8001f2b014843ac396c2d4df00847
nf_output/networking/filtered_pairs.tsv 0000644 0000000 0000000 00000034406 14701257454 017540 0 ustar root root CLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ
163 289 2 0.7042 0.000
189 289 2 0.6878 0.000
163 189 2 0.7744 0.000
408 409 4 0.9376 -1.007
408 412 4 0.8055 -233.128
408 642 4 0.9538 41.003
409 412 4 0.8498 -232.121
412 642 4 0.8094 274.132
233 409 4 0.8822 -18.011
409 642 4 0.9415 42.011
540 589 6 0.908 -39.022
589 631 6 0.6815 39.011
570 631 6 0.3344 -79.052
540 631 6 0.68 -0.011
631 634 6 0.6997 -258.096
2 107 7 0.4957 78.139
2 791 7 0.755 -10.855
2 798 7 0.8043 -24.871
2 826 7 0.8737 -80.933
2 827 7 0.915 -80.933
782 791 7 0.8842 -28.031
791 798 7 0.973 -14.016
791 826 7 0.9437 -70.078
791 827 7 0.8105 -70.078
107 816 7 0.7853 -136.995
782 826 7 0.7908 -98.109
798 826 7 0.9587 -56.062
826 827 7 0.9037 -0.000
782 798 7 0.8596 -42.047
798 827 7 0.8599 -56.063
782 816 7 0.2973 -76.031
98 99 8 0.6974 18.011
98 113 8 0.7722 315.099
98 230 8 0.7232 354.147
98 619 8 0.7377 351.099
98 637 8 0.7747 336.136
304 305 8 0.8025 18.011
304 482 8 0.6586 180.224
114 151 8 0.6988 23.015
492 493 8 0.669 18.011
230 619 8 0.8882 -3.047
417 619 8 0.8311 -30.011
619 637 8 0.8934 -14.963
492 610 8 0.7467 2.016
610 698 8 0.7161 166.048
332 486 8 0.7972 0.060
486 599 8 0.8602 -1.007
415 483 8 0.9399 0.984
482 483 8 0.7483 18.011
332 567 8 0.6897 -4.940
112 113 8 0.6984 -1.007
113 114 8 0.7954 18.011
230 698 8 0.6796 -42.010
332 599 8 0.6892 -0.948
417 599 8 0.7373 -16.943
113 482 8 0.707 84.036
113 230 8 0.7919 39.047
492 496 8 0.7696 -374.121
383 555 9 0.4735 90.011
97 353 10 0.6477 -88.031
351 353 10 0.7583 17.004
352 353 10 0.8482 18.011
9 670 10 0.5929 -306.186
665 670 10 0.7977 -302.152
666 670 10 0.9128 -320.163
55 586 10 0.9925 0.000
59 586 10 0.8256 -2.016
586 731 10 0.997 0.000
58 97 10 0.8483 -152.011
68 97 10 0.8414 -15.995
97 352 10 0.7817 -106.042
97 390 10 0.8397 152.011
702 715 10 0.6901 -162.053
59 587 10 0.7622 15.995
91 587 10 0.5842 52.068
59 68 10 0.7075 -154.027
90 91 10 0.8628 -1.007
351 352 10 0.825 -1.007
55 390 10 0.7994 -15.995
58 390 10 0.9884 0.000
390 702 10 0.872 31.990
390 731 10 0.8119 15.995
55 59 10 0.8166 2.016
59 731 10 0.8111 -2.016
55 731 10 0.9912 0.000
58 731 10 0.8155 15.995
9 666 10 0.7853 13.977
665 666 10 0.8156 18.011
666 702 10 0.6313 10.057
9 665 10 0.684 -4.034
9 702 10 0.5291 24.034
58 702 10 0.8764 31.990
55 58 10 0.8032 -15.995
192 267 11 0.596 66.047
267 268 11 0.9056 -1.007
53 258 11 0.8257 15.995
56 258 11 0.8257 15.994
258 597 11 0.6821 13.982
258 672 11 0.9026 -44.028
310 358 11 0.7361 67.054
358 359 11 0.9253 -1.007
358 620 11 0.6128 11.941
358 661 11 0.7404 -106.005
359 662 11 0.7945 -106.005
656 662 11 0.7968 -82.005
661 662 11 0.9261 -1.007
192 193 11 0.9726 -1.007
192 851 11 0.8427 -177.039
131 391 11 0.6656 0.000
682 683 11 0.6303 18.011
129 656 11 0.5908 30.011
359 656 11 0.8614 -24.000
193 851 11 0.8628 -176.032
128 129 11 0.7685 -1.007
310 569 11 0.7417 76.031
569 597 11 0.6012 -90.045
53 56 11 1.0 0.001
53 391 11 0.6839 2.016
53 672 11 0.8631 -28.033
56 391 11 0.6839 2.015
56 672 11 0.8631 -28.034
268 391 11 0.6083 32.026
364 391 11 0.608 15.995
359 683 11 0.6122 -13.031
193 268 11 0.6392 66.047
310 359 11 0.7448 66.047
756 783 12 0.7691 -60.021
761 783 12 0.7172 -43.990
783 786 12 0.9423 -14.011
756 785 12 0.7155 -72.021
768 785 12 0.7904 -39.995
765 777 12 0.7492 -19.969
753 777 12 0.749 -62.016
756 777 12 0.8682 -48.036
299 760 12 0.8529 211.073
300 760 12 0.8697 193.062
759 760 12 0.9649 0.000
760 787 12 0.8629 -60.021
760 844 12 0.8518 -182.167
761 768 12 0.882 -15.995
768 769 12 0.9303 -0.000
768 786 12 0.7895 -42.006
768 787 12 0.8738 -42.011
299 300 12 0.939 18.011
300 759 12 0.8138 193.062
786 787 12 0.897 -0.004
756 767 12 0.7374 -31.990
766 767 12 0.6891 -0.010
759 787 12 0.8638 -60.021
781 787 12 0.8643 -16.031
759 844 12 0.8032 -182.167
844 845 12 0.876 -0.000
750 761 12 0.8013 -62.015
761 769 12 0.8082 -15.995
759 769 12 0.7968 -18.011
16 510 13 0.3668 -71.037
510 511 13 0.8634 18.011
510 512 13 0.6813 -21.982
16 511 13 0.7555 -53.026
38 39 14 0.536 18.011
38 41 14 0.4735 36.021
38 117 14 0.4474 2.016
39 119 14 0.5609 2.015
41 119 14 0.604 -15.995
117 119 14 0.6117 18.010
119 245 14 0.5093 15.995
635 867 14 0.9243 176.032
852 867 14 0.6374 -94.042
853 867 14 0.6467 -94.042
867 868 14 0.9347 0.000
298 398 14 0.5943 -11.928
398 401 14 0.9094 -450.277
244 245 14 0.562 18.011
823 852 14 0.4952 -88.125
852 853 14 0.8976 0.000
39 869 14 0.4559 -190.048
853 868 14 0.6293 -94.042
117 276 14 0.6654 -470.164
276 678 14 0.8127 -2.016
41 869 14 0.4718 -208.058
41 298 14 0.4454 13.980
244 298 14 0.4537 31.990
811 823 14 0.492 -18.011
244 635 14 0.4515 -352.064
635 678 14 0.622 -136.110
635 868 14 0.9635 176.032
41 678 14 0.5581 -506.185
678 868 14 0.6236 312.142
24 559 16 0.522 -1.981
31 559 16 0.6626 -15.995
559 602 16 0.507 -27.024
559 603 16 0.6599 -28.031
24 603 16 0.6781 -30.012
602 603 16 0.7224 -1.007
24 31 16 0.8008 14.014
24 446 16 0.6321 14.014
446 582 16 0.6971 0.000
24 582 16 0.7863 14.014
434 582 16 0.5619 -37.990
219 734 17 0.7241 0.984
220 734 17 0.5937 -17.027
733 734 17 0.9463 -1.007
734 735 17 0.7395 18.011
219 220 17 0.6027 18.011
219 733 17 0.6258 1.991
220 733 17 0.458 -16.020
220 735 17 0.5538 0.984
733 735 17 0.4529 17.004
556 772 18 0.6503 -176.032
552 556 18 0.7218 15.997
828 840 19 0.8722 -26.016
828 850 19 0.5858 -64.016
840 850 19 0.4942 -38.000
841 850 19 0.6483 -31.990
22 279 20 0.6553 0.000
35 526 22 0.889 0.000
156 159 23 0.902 -305.199
156 185 23 0.9653 -2.016
156 188 23 0.8434 -309.230
185 188 23 0.9111 -307.215
186 188 23 0.3109 21.982
159 185 23 0.8598 303.183
8 454 24 0.5993 -163.049
454 509 24 0.6778 133.053
454 522 24 0.6851 -29.000
509 521 24 0.8215 -180.063
521 522 24 0.8675 18.011
521 613 24 0.8249 -162.053
521 614 24 0.8259 -144.042
509 613 24 0.8217 -342.116
522 613 24 0.9091 -180.064
613 614 24 0.9253 18.011
509 614 24 0.8635 -324.105
522 614 24 0.9341 -162.053
8 645 24 0.828 -45.970
645 654 24 0.9187 -124.016
645 736 24 0.825 -105.035
509 522 24 0.9009 -162.052
20 109 25 0.6565 0.981
20 203 25 0.8048 -1.010
20 337 25 0.7235 -13.035
109 337 25 0.5662 -14.016
203 337 25 0.6399 -12.024
109 203 25 0.6232 -1.991
531 532 26 0.7849 18.011
531 535 26 0.8366 36.021
532 535 26 0.8066 18.010
846 847 27 0.7315 -2.016
847 860 27 0.8141 -72.021
854 856 27 0.8201 0.000
856 860 27 0.8035 -17.026
856 864 27 0.6909 -57.021
856 865 27 0.7311 -57.021
856 866 27 0.7238 -57.021
854 866 27 0.822 -57.021
864 866 27 0.8877 -0.000
865 866 27 0.8719 0.000
854 864 27 0.7543 -57.021
864 865 27 0.8777 -0.000
837 846 27 0.6953 -32.099
854 860 27 0.8621 -17.026
854 865 27 0.805 -57.021
208 566 29 0.7539 -33.982
566 600 29 0.6345 124.029
424 425 29 0.7587 18.011
425 428 29 0.6291 18.010
424 600 29 0.6352 89.012
179 209 29 0.5854 4.031
208 209 29 0.8945 18.011
581 600 29 0.6259 17.027
208 600 29 0.6489 90.048
324 329 30 0.8843 -162.053
329 578 30 0.8501 1.979
326 565 30 0.768 -15.995
563 565 30 0.7024 -21.982
324 563 30 0.9154 -15.995
334 341 32 0.9183 -1.007
340 341 32 0.9183 -1.007
334 340 32 1.0 -0.000
721 738 33 0.8118 0.000
136 137 35 0.9568 -1.007
420 422 36 0.6848 -21.982
421 422 36 0.5734 177.046
421 423 36 0.5912 21.982
222 223 37 0.6422 18.011
222 225 37 0.637 36.021
222 745 37 0.5495 -42.011
365 369 38 0.8533 -15.995
495 611 39 0.8466 -15.995
523 611 39 0.5588 114.053
495 523 39 0.5788 -130.048
523 615 39 0.5605 -162.053
92 167 41 0.7593 -14.016
167 168 41 0.9702 -1.007
167 169 41 0.6972 17.004
77 168 41 0.8327 -14.018
92 168 41 0.6391 -15.023
93 168 41 0.8327 -14.016
168 169 41 0.6666 18.011
94 169 41 0.595 -14.016
77 92 41 0.8221 1.005
92 93 41 0.8221 -1.007
92 355 41 0.5571 -329.144
77 93 41 1.0 -0.002
93 94 41 0.8011 18.011
77 94 41 0.8011 18.009
271 718 42 0.8698 1.979
718 719 42 0.9739 -1.007
15 312 44 0.5769 3.010
311 315 44 0.3194 -286.144
312 315 44 0.7042 -285.137
311 312 44 0.9876 -1.007
43 79 45 0.5692 -0.984
44 47 45 0.6606 -205.059
43 44 45 0.4599 -1.007
12 502 46 0.983 -0.000
303 502 46 0.9392 0.000
502 508 46 1.0 0.000
12 303 46 0.9155 -0.000
12 442 46 0.6868 0.986
12 508 46 0.983 0.000
303 442 46 0.6684 0.986
303 508 46 0.9392 0.000
516 520 47 0.9063 -15.974
518 520 47 0.6701 -37.956
514 518 47 0.8369 -247.144
515 518 47 0.8402 -246.137
516 518 47 0.7139 21.982
516 517 47 0.6465 246.137
514 515 47 0.9912 -1.007
120 164 49 0.8592 161.024
121 164 49 0.9434 162.032
122 164 49 0.9099 144.021
164 190 49 0.8762 0.000
164 290 49 0.9486 0.000
120 121 49 0.8724 -1.007
121 122 49 0.924 18.011
121 190 49 0.8308 162.032
121 290 49 0.8906 162.032
120 122 49 0.8343 17.004
122 190 49 0.8038 144.021
122 290 49 0.862 144.021
120 290 49 0.7948 161.024
190 290 49 0.8911 0.000
120 190 49 0.7412 161.024
215 363 50 0.7713 14.016
50 732 50 0.8358 15.995
61 732 50 0.8358 15.995
180 732 50 0.9235 -1.007
181 732 50 0.9329 0.000
658 732 50 0.5929 118.006
49 50 50 0.9796 -1.007
50 61 50 1.0 0.000
50 181 50 0.8257 15.995
50 363 50 0.606 -14.988
308 435 50 0.8349 9.984
308 658 50 0.6849 -224.048
61 181 50 0.8257 15.995
180 181 50 0.9229 -1.007
61 363 50 0.606 -14.988
180 343 50 0.6324 48.000
343 344 50 0.8782 -1.007
49 180 50 0.8717 15.995
49 61 50 0.9796 -1.007
789 870 51 0.4706 -432.685
870 871 51 0.8364 -125.897
774 789 51 0.6404 -41.027
779 789 51 0.4302 -26.016
773 789 51 0.6709 -42.011
277 679 52 0.8618 15.995
752 771 53 0.9448 -53.063
771 822 53 0.9502 -109.953
771 833 53 0.9374 -125.948
561 807 53 0.9859 -13.979
801 807 53 0.9846 -15.995
197 272 53 0.9593 -31.990
272 673 53 0.9833 15.995
272 820 53 0.9782 -13.979
272 821 53 0.984 -13.979
328 822 53 0.9838 15.995
802 822 53 0.9544 -31.990
808 822 53 0.9664 -15.995
822 833 53 0.9757 -15.995
197 803 53 0.9792 -13.979
792 803 53 0.9777 -26.016
803 806 53 0.9866 -15.995
803 809 53 0.9834 -15.995
803 810 53 0.9848 -15.995
197 801 53 0.9865 -13.979
328 833 53 0.9753 0.000
802 833 53 0.9437 -47.985
808 833 53 0.9433 -31.990
139 820 53 0.9815 -15.995
820 821 53 0.9825 0.000
139 810 53 0.9854 0.000
673 810 53 0.9927 -13.979
806 810 53 0.9858 0.000
809 810 53 0.9872 0.000
328 802 53 0.9366 47.985
802 808 53 0.9779 -15.995
758 808 53 0.9248 -118.990
139 673 53 0.984 13.979
673 809 53 0.9907 -13.979
806 809 53 0.9835 0.000
809 821 53 0.9825 -15.995
197 561 53 0.98 -15.995
328 808 53 0.9462 31.990
752 792 53 0.9771 -105.010
806 821 53 0.9851 -15.995
752 764 53 0.8857 -39.084
752 770 53 0.9713 -53.015
673 806 53 0.9892 -13.979
259 260 54 0.9601 -1.007
260 261 54 0.8418 18.011
260 264 54 0.794 -290.090
259 264 54 0.7793 -291.098
259 261 54 0.8278 17.004
274 741 56 0.2594 -44.026
82 83 57 0.7324 18.011
83 86 57 0.7139 18.010
83 87 57 0.6475 -282.147
82 87 57 0.8954 -264.136
70 576 58 0.6945 0.000
252 576 58 0.6127 30.011
330 576 58 0.5723 29.974
377 576 58 0.5056 15.995
405 576 58 0.4678 30.011
70 330 58 0.4556 -29.974
252 330 58 0.7749 0.036
330 405 58 0.6078 -0.036
330 655 58 0.6201 146.058
70 252 58 0.5225 -30.011
252 377 58 0.5188 14.016
252 405 58 0.6521 0.000
70 377 58 0.5337 -15.995
70 405 58 0.5017 -30.011
377 405 58 0.5055 -14.016
348 349 60 0.6705 -1.007
419 525 61 0.709 0.007
78 550 62 0.7063 12.001
550 690 62 0.7091 -41.975
690 705 62 0.6326 -169.053
593 596 64 0.9492 21.982
709 710 65 0.4788 372.121
249 250 66 0.8092 -1.007
249 404 66 0.649 -1.007
249 835 66 0.706 131.071
249 836 66 0.6935 131.071
376 404 66 0.6596 -14.016
69 250 66 0.6966 -30.011
250 376 66 0.7025 14.016
250 575 66 0.6809 30.011
813 834 66 0.8622 -30.011
813 835 66 0.874 -30.011
813 836 66 0.8654 -30.011
69 376 66 0.9174 -15.995
69 575 66 0.8784 0.000
376 575 66 0.9309 15.995
834 835 66 0.803 0.000
835 836 66 0.9664 0.000
292 294 67 0.8613 -21.982
292 707 67 0.9673 30.011
293 294 67 0.5115 402.131
762 838 68 0.7585 -149.919
469 471 69 0.7 -21.982
80 242 70 0.6139 -53.975
10 485 72 0.7466 0.000
10 601 72 0.6276 29.953
485 601 72 0.5422 29.953
751 755 73 0.8627 -24.000
62 63 74 0.8906 -1.007
488 491 75 0.7468 -257.103
489 491 75 0.8125 21.982
490 491 75 0.4416 -235.121
488 489 75 0.4472 -279.085
488 490 75 0.6282 -21.982
489 490 75 0.7249 257.103
319 562 76 0.8575 -31.990
319 590 76 0.7908 -5.974
562 590 76 0.724 26.016
227 309 77 0.7367 -81.010
143 418 78 0.5567 329.063
604 605 79 0.7228 18.011
604 608 79 0.6301 36.021
73 75 81 0.9819 21.982
123 166 82 0.641 162.032
29 460 83 0.9993 0.000
176 460 83 0.5505 0.112
29 176 83 0.5382 -0.112
134 135 84 0.9857 -1.007
438 439 86 0.6834 -1.007
748 749 87 0.8003 -14.016
287 288 88 0.7866 -31.990
288 389 88 0.9041 15.995
288 704 88 0.8369 15.995
285 287 88 0.5983 -15.995
286 287 88 0.7457 -1.007
287 389 88 0.8633 -15.995
287 704 88 0.8319 -15.995
388 389 88 0.7704 -1.007
389 703 88 0.6892 1.007
389 704 88 0.8088 0.000
388 704 88 0.6829 -1.007
703 704 88 0.7115 -1.007
284 286 88 0.6934 -15.995
286 388 88 0.7115 -15.995
286 703 88 0.6424 -15.995
858 859 89 0.9241 0.000
859 862 89 0.8139 -17.026
858 862 89 0.8038 -17.026
6 451 90 0.7351 0.061
451 557 90 0.715 -0.063
6 557 90 0.7931 -0.002
19 26 94 0.3877 -151.068
19 149 94 0.9957 -0.001
19 507 94 0.5207 -0.057
21 416 94 0.5824 41.953
21 507 94 0.5513 -0.057
149 507 94 0.5216 -0.056
416 507 94 0.6027 -42.011
26 149 94 0.3937 151.067
240 825 95 0.5115 -194.043
54 57 98 1.0 -0.001
211 553 102 0.5978 120.021
380 381 102 0.6987 18.011
380 553 102 0.5823 90.011
524 553 102 0.5195 -10.038
524 625 102 0.806 -36.915
832 839 105 0.9705 -15.995
204 205 106 0.7414 -1.007
115 116 106 0.6702 -1.007
115 204 106 0.5858 31.990
754 757 108 0.7455 -11.005
757 815 108 0.6162 -128.120
793 794 108 0.9184 0.000
794 795 108 0.9231 0.000
794 796 108 0.9055 0.000
815 824 108 0.6744 -15.995
754 796 108 0.7318 -95.026
793 795 108 0.9932 0.000
793 796 108 0.8982 0.000
795 796 108 0.8974 0.000
132 133 109 0.7893 -253.146
28 414 110 0.6854 0.000
414 616 110 0.7505 0.000
28 616 110 0.7334 0.000
150 177 112 0.7615 0.001
152 153 115 0.9467 -1.007
152 726 115 0.8245 15.995
726 727 115 0.9022 -1.007
153 727 115 0.7273 15.995
830 831 118 0.9796 0.000
138 848 119 0.921 -80.964
842 848 119 0.9418 -15.995
528 529 120 0.6557 18.011
775 780 124 0.7867 -14.016
472 797 125 0.5214 51.043
472 476 125 0.2723 -2.015
473 476 125 0.2738 -229.088
474 476 125 0.7742 21.982
474 475 125 0.3324 229.088
649 650 127 0.8105 18.011
45 67 128 1.0 0.003
800 861 129 0.9403 -176.032
843 861 129 0.7619 -85.985
800 843 129 0.7853 -90.047
800 805 129 0.9412 -14.016
127 360 130 0.7308 0.000
71 378 131 0.4233 -15.995
696 697 132 0.707 -1.007
681 692 133 1.0 0.001
331 347 135 1.0 0.000
346 347 135 0.7672 -68.063
331 346 135 0.7672 68.063
386 387 137 0.5218 -1.007
106 432 139 0.4894 -0.921
462 464 143 0.983 21.982
629 784 147 0.6546 -159.034
392 393 156 0.9466 -1.007
140 141 157 0.4612 446.085
430 695 168 0.5526 24.021
nf_output/networking/component_summary.tsv 0000644 0000000 0000000 00000001463 14701261007 020305 0 ustar root root component_id number_of_nodes number_of_edges
11 24 33
8 23 27
53 23 42
12 20 29
14 19 29
10 19 34
50 12 19
24 9 16
66 9 16
29 8 9
88 8 15
27 8 15
16 7 11
41 7 14
108 7 10
7 7 16
58 6 15
51 5 5
102 5 5
125 5 5
30 5 5
49 5 15
94 5 8
47 5 7
17 4 9
4 4 7
23 4 6
6 4 5
46 4 8
37 3 3
54 3 5
19 3 4
57 3 4
75 3 6
106 3 3
45 3 3
39 3 4
62 3 3
25 3 6
13 3 4
115 3 4
44 3 4
129 3 4
67 3 3
36 3 3
42 2 2
90 2 3
110 2 3
32 2 3
76 2 3
26 2 3
83 2 3
18 2 2
119 2 2
72 2 3
79 2 2
135 2 3
89 2 3
2 2 3
143 1 1
131 1 1
128 1 1
95 1 1
61 1 1
68 1 1
98 1 1
77 1 1
86 1 1
52 1 1
35 1 1
132 1 1
64 1 1
33 1 1
78 1 1
124 1 1
87 1 1
147 1 1
84 1 1
127 1 1
74 1 1
109 1 1
60 1 1
81 1 1
73 1 1
130 1 1
22 1 1
133 1 1
70 1 1
9 1 1
139 1 1
65 1 1
156 1 1
56 1 1
137 1 1
82 1 1
120 1 1
20 1 1
69 1 1
168 1 1
118 1 1
157 1 1
112 1 1
38 1 1
105 1 1
nf_output/networking/merged_pairs.tsv 0000644 0000000 0000000 00000361764 14701257431 017212 0 ustar root root CLUSTERID1 CLUSTERID2 DeltaMZ MinRatio Cosine AlignScore2 AlignScore3
2 107 78.139 0.000 0.4957 0.3388 1
2 791 -10.855 0.000 0.7550 0.4498 1
2 798 -24.871 0.000 0.8043 0.5511 1
2 826 -80.933 0.000 0.8737 0.5962 1
2 827 -80.933 0.000 0.9150 0.6680 1
5 528 18.043 0.000 0.5133 0.3767 1
6 451 0.061 0.000 0.7351 0.5943 1
6 557 -0.002 0.000 0.7931 0.6534 1
8 454 -163.049 0.000 0.5993 0.3043 1
8 509 -29.996 0.000 0.2793 0.2619 1
8 645 -45.970 0.000 0.8280 0.4592 1
8 649 -124.017 0.000 0.2950 0.1676 1
8 654 -169.986 0.000 0.7835 0.4099 1
9 63 -96.024 0.000 0.2733 0.2089 1
9 82 33.982 0.000 0.2898 0.2740 1
9 98 -220.076 0.000 0.3271 0.2194 1
9 151 136.050 0.000 0.5092 0.5123 1
9 193 -70.008 0.000 0.4165 0.3700 1
9 222 -218.191 0.000 0.2756 0.2187 1
9 310 70.039 0.000 0.3540 0.3003 1
9 482 179.060 0.000 0.3119 0.2298 1
9 597 56.026 0.000 0.5109 0.3561 1
9 626 45.037 0.000 0.2679 0.2298 1
9 665 -4.034 0.000 0.6840 0.4955 1
9 666 13.977 0.000 0.7853 0.5780 1
9 670 -306.186 0.000 0.5929 0.4564 1
9 702 24.034 0.000 0.5291 0.3234 1
9 715 -138.019 0.000 0.4532 0.2783 1
9 799 -120.008 0.000 0.4984 0.2375 1
9 811 -148.076 0.000 0.2627 0.2131 1
9 812 -149.084 0.000 0.3065 0.2965 1
10 485 0.000 0.000 0.7466 0.5519 1
10 601 29.953 0.000 0.6276 0.5406 1
12 303 -0.000 0.000 0.9155 0.8636 1
12 442 0.986 0.000 0.6868 0.5924 1
12 502 -0.000 0.000 0.9830 0.9357 1
12 508 0.000 0.000 0.9830 0.9357 1
15 312 3.010 0.000 0.5769 0.4137 1
16 510 -71.037 0.000 0.3668 0.3641 1
16 511 -53.026 0.000 0.7555 0.5657 1
19 26 -151.068 0.000 0.3877 0.2511 1
19 149 -0.001 0.000 0.9957 0.9748 1
19 507 -0.057 0.000 0.5207 0.3928 1
20 109 0.981 0.000 0.6565 0.6060 1
20 203 -1.010 0.000 0.8048 0.6302 1
20 332 32.896 0.000 0.4880 0.4424 1
20 337 -13.035 0.000 0.7235 0.5191 1
20 416 43.951 0.000 0.3373 0.3273 1
20 419 -0.075 0.000 0.4019 0.4140 1
20 463 4.904 0.000 0.4637 0.4307 1
20 486 32.956 0.000 0.4974 0.4424 1
20 599 31.949 0.000 0.4004 0.4171 1
21 416 41.953 0.000 0.5824 0.4570 1
21 507 -0.057 0.000 0.5513 0.4352 1
22 279 0.000 0.000 0.6553 0.4968 1
24 31 14.014 0.000 0.8008 0.5638 1
24 446 14.014 0.000 0.6321 0.4618 1
24 559 -1.981 0.000 0.5220 0.4070 1
24 582 14.014 0.000 0.7863 0.6224 1
24 602 -29.005 0.000 0.4832 0.4031 1
24 603 -30.012 0.000 0.6781 0.5158 1
26 149 151.067 0.000 0.3937 0.2511 1
28 116 0.091 0.000 0.4221 0.3133 1
28 414 0.000 0.000 0.6854 0.5027 1
28 616 0.000 0.000 0.7334 0.5491 1
29 176 -0.112 0.000 0.5382 0.4532 1
29 460 0.000 0.000 0.9993 1.0000 1
31 559 -15.995 0.000 0.6626 0.4154 1
32 554 -16.103 0.000 0.2679 0.2461 1
35 204 -54.998 0.000 0.4509 0.4550 1
35 361 -106.005 0.000 0.3152 0.2136 1
35 526 0.000 0.000 0.8890 0.7109 1
35 689 -31.990 0.000 0.4023 0.3199 1
37 234 -39.975 0.000 0.3801 0.3050 1
37 454 -227.044 0.000 0.5869 0.4236 1
37 509 -93.991 0.000 0.5267 0.4510 1
37 521 -274.054 0.000 0.4565 0.3528 1
37 522 -256.043 0.000 0.5420 0.5125 1
37 613 -436.107 0.000 0.4792 0.3528 1
37 614 -418.096 0.000 0.4603 0.3528 1
37 654 -233.981 0.000 0.5655 0.4510 1
38 39 18.011 0.000 0.5360 0.4894 1
38 41 36.021 0.000 0.4735 0.3783 1
38 117 2.016 0.000 0.4474 0.4072 1
38 119 20.026 0.000 0.4161 0.4152 1
38 244 18.011 0.000 0.2896 0.2957 1
38 245 36.022 0.000 0.2522 0.2405 1
38 298 50.001 0.000 0.3041 0.2006 1
38 635 -334.054 0.000 0.3239 0.2957 1
38 678 -470.164 0.000 0.3909 0.3466 1
38 867 -158.022 0.000 0.3018 0.2495 1
38 868 -158.022 0.000 0.3406 0.2957 1
38 869 -172.037 0.000 0.3550 0.3505 1
39 41 18.010 0.000 0.4367 0.3774 1
39 82 206.203 0.000 0.3487 0.2719 1
39 117 -15.995 0.000 0.4192 0.3629 1
39 119 2.015 0.000 0.5609 0.5359 1
39 208 238.193 0.000 0.3441 0.2032 1
39 209 256.204 0.000 0.3231 0.2032 1
39 222 -45.970 0.000 0.2953 0.2478 1
39 223 -27.959 0.000 0.2599 0.2178 1
39 244 -0.001 0.000 0.2977 0.3041 1
39 245 18.011 0.000 0.3425 0.3040 1
39 298 31.990 0.000 0.2598 0.1557 1
39 304 171.057 0.000 0.2829 0.1611 1
39 482 351.281 0.000 0.3240 0.1663 1
39 626 217.258 0.000 0.2747 0.1663 1
39 635 -352.065 0.000 0.3818 0.3685 1
39 678 -488.175 0.000 0.5242 0.4536 1
39 867 -176.033 0.000 0.3651 0.3151 1
39 868 -176.033 0.000 0.3988 0.3685 1
39 869 -190.048 0.000 0.4559 0.4323 1
41 117 -34.005 0.000 0.4441 0.3955 1
41 119 -15.995 0.000 0.6040 0.5503 1
41 177 300.209 0.000 0.2512 0.1621 1
41 179 234.163 0.000 0.3671 0.2513 1
41 208 220.183 0.000 0.4102 0.2524 1
41 209 238.194 0.000 0.3302 0.2283 1
41 230 288.282 0.000 0.3140 0.1444 1
41 244 -18.011 0.000 0.4401 0.4052 1
41 245 0.001 0.000 0.4431 0.3883 1
41 256 108.224 0.000 0.2628 0.1800 1
41 297 -4.031 0.000 0.3151 0.1905 1
41 298 13.980 0.000 0.4454 0.3972 1
41 482 333.271 0.000 0.3822 0.1671 1
41 484 310.302 0.000 0.2823 0.1444 1
41 566 186.201 0.000 0.3005 0.1532 1
41 600 310.230 0.000 0.3166 0.1906 1
41 635 -370.075 0.000 0.2721 0.2916 1
41 678 -506.185 0.000 0.5581 0.4629 1
41 857 -124.037 0.000 0.3321 0.2800 1
41 867 -194.043 0.000 0.2556 0.3065 1
41 868 -194.043 0.000 0.3124 0.3473 1
41 869 -208.058 0.000 0.4718 0.4055 1
43 44 -1.007 0.000 0.4599 0.4754 1
43 79 -0.984 0.000 0.5692 0.5784 1
44 47 -205.059 0.000 0.6606 0.3958 1
44 555 8.977 0.000 0.3244 0.2763 1
45 67 0.003 0.000 1.0000 1.0000 1
49 50 -1.007 0.000 0.9796 0.9098 1
49 61 -1.007 0.000 0.9796 0.9098 1
49 115 15.995 0.000 0.4589 0.3086 1
49 116 14.988 0.000 0.3059 0.1918 1
49 131 -1.007 0.000 0.3842 0.2238 1
49 152 -14.016 0.000 0.5315 0.4370 1
49 153 -15.023 0.000 0.2976 0.2587 1
49 180 15.995 0.000 0.8717 0.7241 1
49 267 -32.026 0.000 0.4389 0.3122 1
49 268 -33.033 0.000 0.3173 0.2407 1
49 284 0.000 0.000 0.3674 0.2848 1
49 286 -15.995 0.000 0.3130 0.2687 1
49 309 41.974 0.000 0.3096 0.3084 1
49 343 63.995 0.000 0.5630 0.3545 1
49 348 -212.068 0.000 0.3046 0.1665 1
49 358 108.021 0.000 0.5362 0.4224 1
49 391 -1.007 0.000 0.4494 0.3181 1
49 661 2.016 0.000 0.5476 0.3581 1
49 703 -31.990 0.000 0.3900 0.3818 1
50 53 -2.016 0.000 0.4719 0.2532 1
50 56 -2.015 0.000 0.4719 0.2532 1
50 61 0.000 0.000 1.0000 1.0000 1
50 99 -230.130 0.000 0.3639 0.3160 1
50 107 -42.085 0.000 0.2788 0.2007 1
50 131 0.000 0.000 0.3973 0.2238 1
50 151 107.985 0.000 0.3371 0.3185 1
50 152 -13.008 0.000 0.3081 0.2776 1
50 153 -14.016 0.000 0.5108 0.3826 1
50 181 15.995 0.000 0.8257 0.6355 1
50 230 106.005 0.000 0.3494 0.1887 1
50 268 -32.026 0.000 0.4580 0.3045 1
50 284 1.007 0.000 0.5928 0.4937 1
50 287 -15.995 0.000 0.5038 0.4166 1
50 288 -47.985 0.000 0.4177 0.3217 1
50 310 41.974 0.000 0.3674 0.4165 1
50 348 -211.061 0.000 0.3483 0.1912 1
50 359 108.021 0.000 0.5230 0.3678 1
50 361 -2.016 0.000 0.3500 0.3132 1
50 363 -14.988 0.000 0.6060 0.4237 1
50 388 -30.983 0.000 0.4575 0.2865 1
50 389 -31.990 0.000 0.4330 0.3620 1
50 391 0.000 0.000 0.4453 0.2895 1
50 550 149.996 0.000 0.4898 0.2675 1
50 598 156.022 0.000 0.2690 0.3310 1
50 619 102.958 0.000 0.3313 0.1828 1
50 658 -102.011 0.000 0.4765 0.3219 1
50 662 2.016 0.000 0.5535 0.3310 1
50 682 76.979 0.000 0.4314 0.2433 1
50 683 94.990 0.000 0.4255 0.3251 1
50 703 -30.983 0.000 0.4658 0.3569 1
50 704 -31.990 0.000 0.4879 0.3806 1
50 732 15.995 0.000 0.8358 0.6355 1
53 56 0.001 0.000 1.0000 1.0000 1
53 61 2.016 0.000 0.4719 0.2532 1
53 258 15.995 0.000 0.8257 0.5278 1
53 391 2.016 0.000 0.6839 0.4506 1
53 672 -28.033 0.000 0.8631 0.5278 1
53 814 -176.032 0.000 0.3920 0.2425 1
54 57 -0.001 0.000 1.0000 1.0000 1
55 58 -15.995 0.000 0.8032 0.7039 1
55 59 2.016 0.000 0.8166 0.7738 1
55 68 -152.011 0.000 0.7612 0.5456 1
55 90 -33.050 0.000 0.2776 0.2294 1
55 91 -34.057 0.000 0.3452 0.2988 1
55 258 34.005 0.000 0.2547 0.3563 1
55 353 -256.037 0.000 0.6374 0.3220 1
55 361 18.011 0.000 0.3967 0.3880 1
55 390 -15.995 0.000 0.7994 0.6757 1
55 586 0.000 0.000 0.9925 0.9581 1
55 587 18.011 0.000 0.5049 0.3917 1
55 610 -82.026 0.000 0.2840 0.3723 1
55 672 -10.023 0.000 0.2672 0.4451 1
55 702 15.995 0.000 0.4698 0.3122 1
55 731 0.000 0.000 0.9912 0.9422 1
55 776 -68.011 0.000 0.2811 0.2923 1
55 783 -85.037 0.000 0.4715 0.3553 1
56 61 2.015 0.000 0.4719 0.2532 1
56 258 15.994 0.000 0.8257 0.5278 1
56 391 2.015 0.000 0.6839 0.4506 1
56 672 -28.034 0.000 0.8631 0.5278 1
56 814 -176.033 0.000 0.3920 0.2425 1
58 59 18.011 0.000 0.5388 0.5222 1
58 68 -136.016 0.000 0.4656 0.2548 1
58 97 -152.011 0.000 0.8483 0.5918 1
58 122 -192.042 0.000 0.2532 0.2619 1
58 351 -257.046 0.000 0.7139 0.3230 1
58 352 -258.053 0.000 0.7952 0.4546 1
58 353 -240.042 0.000 0.7760 0.4456 1
58 390 0.000 0.000 0.9884 0.9173 1
58 586 15.995 0.000 0.8004 0.7229 1
58 702 31.990 0.000 0.8764 0.6310 1
58 731 15.995 0.000 0.8155 0.7269 1
59 68 -154.027 0.000 0.7075 0.4511 1
59 90 -35.066 0.000 0.3978 0.2319 1
59 97 -170.022 0.000 0.5411 0.5420 1
59 121 -228.064 0.000 0.3623 0.2008 1
59 122 -210.053 0.000 0.3497 0.2370 1
59 189 -65.025 0.000 0.3831 0.3090 1
59 268 -14.016 0.000 0.2713 0.2706 1
59 287 2.015 0.000 0.3153 0.2536 1
59 288 -29.975 0.000 0.4383 0.3851 1
59 351 -275.057 0.000 0.4113 0.3193 1
59 352 -276.064 0.000 0.4588 0.4175 1
59 353 -258.053 0.000 0.4688 0.4197 1
59 361 15.994 0.000 0.5529 0.4392 1
59 389 -13.980 0.000 0.5264 0.4971 1
59 390 -18.011 0.000 0.5341 0.5224 1
59 574 -22.058 0.000 0.2562 0.2587 1
59 586 -2.016 0.000 0.8256 0.7738 1
59 587 15.995 0.000 0.7622 0.5311 1
59 704 -13.980 0.000 0.5749 0.5124 1
59 731 -2.016 0.000 0.8111 0.7485 1
61 99 -230.130 0.000 0.3639 0.3160 1
61 107 -42.085 0.000 0.2788 0.2007 1
61 131 0.000 0.000 0.3973 0.2238 1
61 151 107.985 0.000 0.3371 0.3185 1
61 152 -13.008 0.000 0.3081 0.2776 1
61 153 -14.016 0.000 0.5108 0.3826 1
61 181 15.995 0.000 0.8257 0.6355 1
61 230 106.005 0.000 0.3494 0.1887 1
61 268 -32.026 0.000 0.4580 0.3045 1
61 284 1.007 0.000 0.5928 0.4937 1
61 287 -15.995 0.000 0.5038 0.4166 1
61 288 -47.985 0.000 0.4177 0.3217 1
61 310 41.974 0.000 0.3674 0.4165 1
61 348 -211.061 0.000 0.3483 0.1912 1
61 359 108.021 0.000 0.5230 0.3678 1
61 361 -2.016 0.000 0.3500 0.3132 1
61 363 -14.988 0.000 0.6060 0.4237 1
61 388 -30.983 0.000 0.4575 0.2865 1
61 389 -31.990 0.000 0.4330 0.3620 1
61 391 0.000 0.000 0.4453 0.2895 1
61 550 149.996 0.000 0.4898 0.2675 1
61 598 156.022 0.000 0.2690 0.3310 1
61 619 102.958 0.000 0.3313 0.1828 1
61 658 -102.011 0.000 0.4765 0.3219 1
61 662 2.016 0.000 0.5535 0.3310 1
61 682 76.979 0.000 0.4314 0.2433 1
61 683 94.990 0.000 0.4255 0.3251 1
61 703 -30.983 0.000 0.4658 0.3569 1
61 704 -31.990 0.000 0.4879 0.3806 1
61 732 15.995 0.000 0.8358 0.6355 1
62 63 -1.007 0.000 0.8906 0.7733 1
63 672 94.040 0.000 0.2565 0.3149 1
68 97 -15.995 0.000 0.8414 0.7007 1
68 349 -40.031 0.000 0.3131 0.1701 1
68 351 -121.030 0.000 0.3856 0.2514 1
68 352 -122.037 0.000 0.4140 0.2632 1
68 353 -104.026 0.000 0.3931 0.2818 1
68 361 170.022 0.000 0.5434 0.4380 1
68 390 136.016 0.000 0.4583 0.2548 1
68 586 152.011 0.000 0.7666 0.5456 1
68 587 170.022 0.000 0.5926 0.3101 1
68 731 152.011 0.000 0.7633 0.5456 1
68 783 66.974 0.000 0.4646 0.2889 1
68 813 -6.011 0.000 0.3131 0.2166 1
68 814 -6.011 0.000 0.2758 0.4147 1
69 249 -29.003 0.000 0.4470 0.4090 1
69 250 -30.011 0.000 0.6966 0.4970 1
69 251 -11.999 0.000 0.3212 0.3538 1
69 324 132.079 0.000 0.3536 0.2467 1
69 329 -29.974 0.000 0.7138 0.3966 1
69 376 -15.995 0.000 0.9174 0.7590 1
69 404 -30.011 0.000 0.6608 0.4608 1
69 509 256.074 0.000 0.3242 0.1570 1
69 563 116.084 0.000 0.3984 0.3452 1
69 575 0.000 0.000 0.8784 0.6994 1
69 578 -27.995 0.000 0.6316 0.3966 1
69 813 132.079 0.000 0.6886 0.4769 1
69 814 132.079 0.000 0.4017 0.2527 1
70 252 -30.011 0.000 0.5225 0.3951 1
70 330 -29.974 0.000 0.4556 0.2492 1
70 377 -15.995 0.000 0.5337 0.3801 1
70 405 -30.011 0.000 0.5017 0.3354 1
70 576 0.000 0.000 0.6945 0.4247 1
71 378 -15.995 0.000 0.4233 0.3148 1
73 75 21.982 0.000 0.9819 0.7219 1
77 82 94.003 0.000 0.2899 0.2709 1
77 92 1.005 0.000 0.8221 0.5710 1
77 93 -0.002 0.000 1.0000 1.0000 1
77 94 18.009 0.000 0.8011 0.8095 1
77 167 -13.011 0.000 0.7151 0.4386 1
77 168 -14.018 0.000 0.8327 0.6113 1
77 169 3.993 0.000 0.4313 0.5008 1
77 239 64.963 0.000 0.3947 0.2381 1
77 240 81.967 0.000 0.3026 0.2433 1
77 348 -122.975 0.000 0.2811 0.1495 1
77 349 -123.982 0.000 0.4103 0.2507 1
77 355 -328.139 0.000 0.5928 0.3158 1
77 760 29.028 0.000 0.7436 0.3734 1
78 114 -53.026 0.000 0.4934 0.4094 1
78 151 -30.011 0.000 0.6015 0.5163 1
78 550 12.001 0.000 0.7063 0.6569 1
78 597 -110.035 0.000 0.2750 0.1859 1
79 177 52.917 0.000 0.3323 0.3634 1
79 208 -27.110 0.000 0.2787 0.2828 1
79 209 -9.099 0.000 0.2787 0.3050 1
79 304 -94.246 0.000 0.2654 0.3634 1
79 305 -76.235 0.000 0.3027 0.3184 1
79 317 -119.148 0.000 0.2578 0.2614 1
79 857 -371.330 0.000 0.2795 0.1953 1
80 150 52.067 0.000 0.5408 0.5199 1
80 176 34.057 0.000 0.2540 0.2462 1
80 177 52.068 0.000 0.5190 0.5199 1
80 179 -13.979 0.000 0.5081 0.4178 1
80 242 -53.975 0.000 0.6139 0.4821 1
80 244 -266.152 0.000 0.2850 0.1713 1
80 245 -248.141 0.000 0.4610 0.2445 1
80 298 -234.162 0.000 0.3365 0.2550 1
80 305 -77.084 0.000 0.2526 0.2885 1
80 331 -68.063 0.000 0.5977 0.5838 1
80 346 0.000 0.000 0.5079 0.4976 1
80 347 -68.063 0.000 0.5977 0.5838 1
80 847 -309.143 0.000 0.3422 0.3028 1
80 852 -348.143 0.000 0.2851 0.2248 1
80 853 -348.143 0.000 0.3662 0.2919 1
80 857 -372.179 0.000 0.4509 0.2923 1
82 83 18.011 0.000 0.7324 0.6307 1
82 86 36.021 0.000 0.4270 0.3248 1
82 87 -264.136 0.000 0.8954 0.8827 1
82 93 -94.005 0.000 0.2899 0.2709 1
82 94 -75.994 0.000 0.4099 0.3369 1
82 113 61.042 0.000 0.4870 0.2585 1
82 119 -204.188 0.000 0.4765 0.3385 1
82 176 94.005 0.000 0.4720 0.3466 1
82 179 45.970 0.000 0.2839 0.2435 1
82 222 -252.173 0.000 0.3611 0.1913 1
82 225 -216.151 0.000 0.4911 0.3164 1
82 245 -188.192 0.000 0.2982 0.2091 1
82 256 -79.969 0.000 0.3533 0.2482 1
82 365 -144.006 0.000 0.3810 0.3081 1
82 424 33.025 0.000 0.3168 0.2572 1
82 482 145.078 0.000 0.5123 0.3060 1
82 498 -191.968 0.000 0.3189 0.1955 1
82 531 82.057 0.000 0.3756 0.3927 1
82 532 100.068 0.000 0.3943 0.3927 1
82 535 118.078 0.000 0.5284 0.4499 1
82 604 20.067 0.000 0.2502 0.2908 1
82 626 11.055 0.000 0.4263 0.3060 1
82 665 -38.016 0.000 0.2573 0.2544 1
82 774 -88.975 0.000 0.2873 0.2058 1
83 86 18.010 0.000 0.7139 0.5746 1
83 87 -282.147 0.000 0.6475 0.5904 1
83 113 43.030 0.000 0.6324 0.5500 1
83 119 -222.199 0.000 0.3456 0.2026 1
83 169 -108.021 0.000 0.2510 0.1974 1
83 179 27.959 0.000 0.3117 0.2967 1
83 208 13.979 0.000 0.4360 0.3367 1
83 225 -234.163 0.000 0.2759 0.1645 1
83 230 82.078 0.000 0.5885 0.3583 1
83 245 -206.203 0.000 0.2814 0.1527 1
83 256 -97.980 0.000 0.3984 0.2710 1
83 288 -71.913 0.000 0.3805 0.2988 1
83 365 -162.017 0.000 0.2512 0.1360 1
83 389 -55.918 0.000 0.4013 0.3069 1
83 482 127.067 0.000 0.4873 0.3367 1
83 484 104.098 0.000 0.6183 0.5111 1
83 535 100.067 0.000 0.2757 0.2534 1
83 566 -20.003 0.000 0.4014 0.3367 1
83 600 104.026 0.000 0.6195 0.4894 1
83 666 -38.016 0.000 0.3251 0.3287 1
83 704 -55.918 0.000 0.3364 0.2389 1
86 87 -300.157 0.000 0.5068 0.4212 1
86 114 43.032 0.000 0.5778 0.5082 1
86 151 66.047 0.000 0.4608 0.3320 1
86 153 -55.953 0.000 0.2794 0.2570 1
86 209 13.980 0.000 0.3818 0.3341 1
86 344 22.057 0.000 0.5626 0.3542 1
90 91 -1.007 0.000 0.8628 0.7342 1
90 152 40.068 0.000 0.3047 0.1968 1
90 492 -50.992 0.000 0.2617 0.2008 1
90 586 33.050 0.000 0.2853 0.2319 1
90 731 33.050 0.000 0.2730 0.2319 1
91 169 -30.010 0.000 0.2522 0.3277 1
91 242 65.974 0.000 0.3670 0.2825 1
91 492 -49.985 0.000 0.2810 0.2454 1
91 586 34.057 0.000 0.3537 0.3080 1
91 587 52.068 0.000 0.5842 0.3548 1
91 731 34.057 0.000 0.3412 0.3117 1
92 93 -1.007 0.000 0.8221 0.5710 1
92 94 17.004 0.000 0.5521 0.4336 1
92 167 -14.016 0.000 0.7593 0.4987 1
92 168 -15.023 0.000 0.6391 0.3059 1
92 240 80.962 0.000 0.3667 0.2478 1
92 242 98.972 0.000 0.3081 0.3100 1
92 349 -124.987 0.000 0.3103 0.1662 1
92 355 -329.144 0.000 0.5571 0.2902 1
93 94 18.011 0.000 0.8011 0.8095 1
93 167 -13.008 0.000 0.7151 0.4386 1
93 168 -14.016 0.000 0.8327 0.6113 1
93 169 3.995 0.000 0.4313 0.5008 1
93 239 64.966 0.000 0.3947 0.2381 1
93 240 81.970 0.000 0.3026 0.2433 1
93 348 -122.972 0.000 0.2811 0.1495 1
93 349 -123.980 0.000 0.4103 0.2507 1
93 355 -328.137 0.000 0.5928 0.3158 1
93 760 29.031 0.000 0.7436 0.3734 1
94 167 -31.020 0.000 0.4240 0.3318 1
94 168 -32.027 0.000 0.5259 0.5189 1
94 169 -14.016 0.000 0.5950 0.5271 1
94 172 3.994 0.000 0.2672 0.2312 1
94 176 170.000 0.000 0.2547 0.2091 1
94 242 81.969 0.000 0.2630 0.2868 1
94 348 -140.984 0.000 0.2794 0.1495 1
94 349 -141.991 0.000 0.4900 0.2905 1
94 355 -346.148 0.000 0.4399 0.3158 1
94 535 194.073 0.000 0.2734 0.2369 1
97 349 -24.036 0.000 0.3424 0.1701 1
97 351 -105.035 0.000 0.6440 0.2960 1
97 352 -106.042 0.000 0.7817 0.4495 1
97 353 -88.031 0.000 0.6477 0.3369 1
97 390 152.011 0.000 0.8397 0.5918 1
98 99 18.011 0.000 0.6974 0.3933 1
98 113 315.099 0.000 0.7722 0.4501 1
98 119 49.870 0.000 0.4085 0.2025 1
98 222 1.885 0.000 0.5313 0.1898 1
98 225 37.907 0.000 0.4328 0.1795 1
98 230 354.147 0.000 0.7232 0.3471 1
98 256 174.089 0.000 0.4652 0.2895 1
98 349 36.073 0.000 0.2524 0.1335 1
98 365 110.052 0.000 0.2532 0.1577 1
98 424 287.083 0.000 0.3695 0.2428 1
98 439 280.110 0.000 0.6715 0.3389 1
98 482 399.136 0.000 0.6160 0.3923 1
98 600 376.095 0.000 0.4528 0.3923 1
98 619 351.099 0.000 0.7377 0.3517 1
98 637 336.136 0.000 0.7747 0.3517 1
99 361 228.114 0.000 0.2972 0.2276 1
99 658 128.120 0.000 0.2973 0.2412 1
104 309 17.002 0.000 0.2804 0.2954 1
104 310 15.995 0.000 0.4554 0.3642 1
106 432 -0.921 0.000 0.4894 0.3981 1
107 798 -103.010 0.000 0.4799 0.3464 1
107 816 -136.995 0.000 0.7853 0.5123 1
107 826 -159.073 0.000 0.4744 0.3130 1
109 203 -1.991 0.000 0.6232 0.4432 1
109 337 -14.016 0.000 0.5662 0.3696 1
109 416 42.970 0.000 0.3451 0.3116 1
109 419 -1.056 0.000 0.4176 0.4482 1
109 788 -208.148 0.000 0.4876 0.4548 1
112 113 -1.007 0.000 0.6984 0.6256 1
112 114 17.004 0.000 0.5449 0.4774 1
113 114 18.011 0.000 0.7954 0.7690 1
113 119 -265.229 0.000 0.4445 0.2025 1
113 169 -151.052 0.000 0.2519 0.1383 1
113 208 -29.052 0.000 0.4663 0.3955 1
113 222 -313.214 0.000 0.5458 0.2146 1
113 225 -277.193 0.000 0.4670 0.2177 1
113 230 39.047 0.000 0.7919 0.4710 1
113 260 -86.996 0.000 0.3556 0.5326 1
113 309 -23.977 0.000 0.4473 0.4239 1
113 349 -279.027 0.000 0.2718 0.1335 1
113 365 -205.047 0.000 0.2715 0.1577 1
113 424 -28.016 0.000 0.4115 0.2428 1
113 482 84.036 0.000 0.7070 0.6556 1
113 484 61.068 0.000 0.4005 0.6017 1
113 498 -253.010 0.000 0.4992 0.2303 1
113 532 39.027 0.000 0.2675 0.3453 1
113 535 57.037 0.000 0.3040 0.3753 1
113 537 -5.027 0.000 0.3220 0.3890 1
113 566 -63.034 0.000 0.3663 0.3949 1
113 600 60.996 0.000 0.6765 0.7791 1
113 608 -4.954 0.000 0.4595 0.3225 1
113 626 -49.986 0.000 0.5542 0.4155 1
113 754 -105.990 0.000 0.3023 0.1926 1
114 151 23.015 0.000 0.6988 0.6112 1
114 209 -29.052 0.000 0.5258 0.3908 1
114 486 32.064 0.000 0.2863 0.2848 1
114 498 -271.021 0.000 0.2969 0.1936 1
114 599 31.057 0.000 0.4279 0.2848 1
114 608 -22.965 0.000 0.3793 0.3181 1
115 116 -1.007 0.000 0.6702 0.5424 1
115 204 31.990 0.000 0.5858 0.4304 1
115 268 -49.028 0.000 0.4954 0.3046 1
115 391 -17.002 0.000 0.5922 0.3711 1
115 575 -327.129 0.000 0.2665 0.1270 1
115 813 -195.050 0.000 0.4390 0.2661 1
115 814 -195.050 0.000 0.3477 0.2524 1
116 268 -48.021 0.000 0.5441 0.3853 1
116 391 -15.995 0.000 0.5167 0.3788 1
116 414 -0.091 0.000 0.3813 0.3133 1
116 616 -0.091 0.000 0.4223 0.3133 1
117 119 18.010 0.000 0.6117 0.5602 1
117 179 268.167 0.000 0.2886 0.1886 1
117 208 254.188 0.000 0.4397 0.2658 1
117 209 272.199 0.000 0.4390 0.2658 1
117 222 -29.975 0.000 0.3101 0.3005 1
117 225 6.046 0.000 0.2637 0.2888 1
117 244 15.994 0.000 0.3366 0.3512 1
117 245 34.005 0.000 0.2897 0.2772 1
117 276 -470.164 0.000 0.6654 0.6438 1
117 678 -472.180 0.000 0.2926 0.2575 1
117 857 -90.032 0.000 0.2778 0.2492 1
117 869 -174.053 0.000 0.3019 0.3144 1
119 150 316.204 0.000 0.3675 0.1722 1
119 176 298.193 0.000 0.3009 0.1730 1
119 177 316.204 0.000 0.3622 0.2133 1
119 179 250.157 0.000 0.2828 0.1805 1
119 208 236.178 0.000 0.4922 0.3120 1
119 209 254.189 0.000 0.3910 0.2552 1
119 222 -47.985 0.000 0.3564 0.2494 1
119 225 -11.964 0.000 0.3935 0.2985 1
119 244 -2.016 0.000 0.5074 0.4952 1
119 245 15.995 0.000 0.5093 0.4335 1
119 256 124.219 0.000 0.3789 0.2276 1
119 276 -488.174 0.000 0.4956 0.3965 1
119 297 11.964 0.000 0.3318 0.2074 1
119 298 29.975 0.000 0.2858 0.2404 1
119 304 169.042 0.000 0.4632 0.2462 1
119 365 60.182 0.000 0.3937 0.3463 1
119 424 237.213 0.000 0.3699 0.2731 1
119 482 349.266 0.000 0.6050 0.2731 1
119 535 322.266 0.000 0.2750 0.2049 1
119 566 202.196 0.000 0.2866 0.2322 1
119 573 140.193 0.000 0.3109 0.2276 1
119 600 326.225 0.000 0.3600 0.2064 1
119 605 242.266 0.000 0.3174 0.1711 1
119 626 215.243 0.000 0.4585 0.2417 1
119 734 54.995 0.000 0.2696 0.1805 1
119 857 -108.042 0.000 0.3176 0.3011 1
119 869 -192.063 0.000 0.3505 0.3468 1
120 121 -1.007 0.000 0.8724 0.5328 1
120 122 17.004 0.000 0.8343 0.4902 1
120 163 162.032 0.000 0.6447 0.3756 1
120 164 161.024 0.000 0.8592 0.4585 1
120 189 162.032 0.000 0.4982 0.3141 1
120 190 161.024 0.000 0.7412 0.3277 1
120 290 161.024 0.000 0.7948 0.3277 1
120 438 278.043 0.000 0.4695 0.3462 1
120 775 159.045 0.000 0.6794 0.3605 1
121 122 18.011 0.000 0.9240 0.7250 1
121 123 -21.982 0.000 0.4531 0.2837 1
121 163 163.039 0.000 0.6522 0.3060 1
121 164 162.032 0.000 0.9434 0.6488 1
121 166 140.050 0.000 0.3867 0.4332 1
121 190 162.032 0.000 0.8308 0.4579 1
121 268 214.048 0.000 0.2602 0.2528 1
121 290 162.032 0.000 0.8906 0.5194 1
121 438 279.050 0.000 0.4602 0.5163 1
121 587 244.059 0.000 0.3097 0.2339 1
121 775 160.052 0.000 0.7552 0.4080 1
122 123 -39.993 0.000 0.4930 0.2393 1
122 163 145.028 0.000 0.6403 0.3538 1
122 164 144.021 0.000 0.9099 0.6442 1
122 190 144.021 0.000 0.8038 0.4579 1
122 290 144.021 0.000 0.8620 0.5224 1
122 390 192.042 0.000 0.2548 0.2496 1
122 438 261.039 0.000 0.3977 0.2522 1
122 720 70.005 0.000 0.7125 0.3799 1
122 775 142.041 0.000 0.7515 0.5417 1
123 166 162.032 0.000 0.6410 0.3857 1
123 191 162.032 0.000 0.3202 0.2524 1
123 677 0.019 0.000 0.3839 0.2361 1
127 360 0.000 0.000 0.7308 0.4820 1
128 129 -1.007 0.000 0.7685 0.6474 1
129 181 -38.016 0.000 0.3279 0.3199 1
129 389 -86.000 0.000 0.2588 0.2443 1
129 574 -94.078 0.000 0.2907 0.1881 1
129 656 30.011 0.000 0.5908 0.5247 1
129 662 -51.995 0.000 0.3786 0.3486 1
129 732 -38.016 0.000 0.3318 0.3570 1
131 391 0.000 0.000 0.6656 0.4380 1
131 677 -268.037 0.000 0.2652 0.1456 1
132 133 -253.146 0.000 0.7893 0.5473 1
134 135 -1.007 0.000 0.9857 0.8523 1
136 137 -1.007 0.000 0.9568 0.7799 1
138 139 -1.007 0.000 0.9194 0.6412 1
138 328 -32.997 0.000 0.4514 0.5920 1
138 561 12.972 0.000 0.9009 0.5595 1
138 673 12.972 0.000 0.9227 0.6320 1
138 751 159.993 0.000 0.2947 0.2443 1
138 755 135.993 0.000 0.2836 0.2443 1
138 758 117.982 0.000 0.3235 0.2335 1
138 764 106.930 0.000 0.3178 0.2141 1
138 771 92.951 0.000 0.4020 0.6881 1
138 792 41.003 0.000 0.4330 0.6419 1
138 793 40.967 0.000 0.2735 0.2702 1
138 794 40.967 0.000 0.2533 0.2702 1
138 795 40.967 0.000 0.2774 0.2702 1
138 802 14.988 0.000 0.4568 0.5756 1
138 803 14.988 0.000 0.4430 0.6397 1
138 806 -1.007 0.000 0.9216 0.6320 1
138 807 -1.007 0.000 0.9046 0.5798 1
138 808 -1.007 0.000 0.8435 0.6040 1
138 809 -1.007 0.000 0.9189 0.6174 1
138 810 -1.007 0.000 0.9246 0.6566 1
138 813 -3.023 0.000 0.2769 0.2667 1
138 814 -3.023 0.000 0.7898 0.4727 1
138 820 -17.002 0.000 0.4398 0.6314 1
138 822 -17.002 0.000 0.4574 0.6831 1
138 831 -31.018 0.000 0.4172 0.5283 1
138 833 -32.997 0.000 0.4566 0.6127 1
138 834 -33.034 0.000 0.3555 0.3420 1
138 839 -48.992 0.000 0.4715 0.5443 1
138 848 -80.964 0.000 0.9210 0.6810 1
138 849 -80.964 0.000 0.6321 0.4161 1
139 328 -31.990 0.000 0.9119 0.5321 1
139 561 13.979 0.000 0.9615 0.6093 1
139 673 13.979 0.000 0.9840 0.7601 1
139 751 161.000 0.000 0.7608 0.4372 1
139 755 137.000 0.000 0.7327 0.3449 1
139 757 125.995 0.000 0.3409 0.1893 1
139 758 118.990 0.000 0.8581 0.5215 1
139 759 116.974 0.000 0.3747 0.2843 1
139 760 116.974 0.000 0.2922 0.2354 1
139 770 94.005 0.000 0.9603 0.6268 1
139 771 93.958 0.000 0.9419 0.6152 1
139 774 92.974 0.000 0.3389 0.2720 1
139 775 90.011 0.000 0.4525 0.5282 1
139 792 42.011 0.000 0.9732 0.7266 1
139 793 41.974 0.000 0.7122 0.3734 1
139 794 41.974 0.000 0.6434 0.3527 1
139 795 41.974 0.000 0.7266 0.3751 1
139 796 41.974 0.000 0.6005 0.2520 1
139 797 40.966 0.000 0.3485 0.3199 1
139 801 15.995 0.000 0.9704 0.7088 1
139 802 15.995 0.000 0.9256 0.5265 1
139 803 15.995 0.000 0.9768 0.7013 1
139 804 14.891 0.000 0.2802 0.2515 1
139 806 0.000 0.000 0.9768 0.7185 1
139 807 0.000 0.000 0.9656 0.6651 1
139 808 0.000 0.000 0.8934 0.5420 1
139 809 0.000 0.000 0.9797 0.7448 1
139 810 0.000 0.000 0.9854 0.7944 1
139 813 -2.016 0.000 0.7120 0.3100 1
139 815 -2.125 0.000 0.2826 0.1682 1
139 820 -15.995 0.000 0.9815 0.7470 1
139 821 -15.995 0.000 0.9762 0.7013 1
139 822 -15.995 0.000 0.9273 0.6158 1
139 824 -18.120 0.000 0.4696 0.1951 1
139 828 -28.140 0.000 0.4243 0.3897 1
139 830 -30.011 0.000 0.9091 0.5268 1
139 831 -30.011 0.000 0.9134 0.5601 1
139 832 -31.990 0.000 0.9484 0.5378 1
139 833 -31.990 0.000 0.9145 0.5544 1
139 834 -32.026 0.000 0.7550 0.3740 1
139 835 -32.026 0.000 0.6185 0.2421 1
139 836 -32.026 0.000 0.5798 0.2257 1
139 839 -47.985 0.000 0.9432 0.5054 1
139 840 -54.156 0.000 0.3181 0.3330 1
139 841 -60.167 0.000 0.5116 0.2858 1
139 848 -79.957 0.000 0.7621 0.4431 1
139 849 -79.957 0.000 0.5088 0.2499 1
139 850 -92.157 0.000 0.4151 0.2920 1
139 851 -98.073 0.000 0.4525 0.1700 1
140 141 446.085 0.000 0.4612 0.3419 1
143 146 18.010 0.000 0.4014 0.2487 1
143 418 329.063 0.000 0.5567 0.2873 1
143 492 74.015 0.000 0.5448 0.5078 1
143 493 92.026 0.000 0.3796 0.3440 1
143 550 328.079 0.000 0.5188 0.2873 1
145 301 -74.037 0.000 0.3242 0.2713 1
145 495 92.026 0.000 0.4872 0.3194 1
145 523 -38.022 0.000 0.3441 0.2713 1
145 611 76.031 0.000 0.4874 0.3596 1
148 358 -26.951 0.000 0.3603 0.3522 1
149 507 -0.056 0.000 0.5216 0.3928 1
150 177 0.001 0.000 0.7615 0.6710 1
150 179 -66.046 0.000 0.5337 0.4182 1
150 208 -80.026 0.000 0.3466 0.2706 1
150 209 -62.015 0.000 0.5275 0.4273 1
150 219 -262.193 0.000 0.2638 0.1881 1
150 220 -244.182 0.000 0.3937 0.2331 1
150 245 -300.208 0.000 0.3335 0.1531 1
150 304 -147.162 0.000 0.6298 0.4452 1
150 305 -129.151 0.000 0.4533 0.3319 1
150 317 -172.064 0.000 0.4757 0.2629 1
150 331 -120.130 0.000 0.5259 0.4973 1
150 346 -52.067 0.000 0.6090 0.5141 1
150 347 -120.130 0.000 0.5259 0.4973 1
150 550 32.063 0.000 0.5730 0.4795 1
150 600 10.021 0.000 0.3842 0.3192 1
150 734 -261.209 0.000 0.4201 0.2413 1
150 735 -243.198 0.000 0.4599 0.3076 1
150 853 -400.210 0.000 0.3063 0.1774 1
150 856 -416.205 0.000 0.2630 0.1713 1
150 857 -424.246 0.000 0.4728 0.3358 1
151 181 -91.990 0.000 0.3302 0.3185 1
151 209 -52.067 0.000 0.5359 0.4874 1
151 309 -65.003 0.000 0.3088 0.3103 1
151 310 -66.011 0.000 0.3442 0.3094 1
151 359 0.036 0.000 0.3975 0.3824 1
151 361 -110.000 0.000 0.2997 0.2438 1
151 415 60.037 0.000 0.3665 0.3444 1
151 550 42.011 0.000 0.5300 0.3443 1
151 597 -80.024 0.000 0.4032 0.5492 1
151 608 -45.980 0.000 0.2938 0.3574 1
151 658 -209.995 0.000 0.3840 0.2558 1
151 660 -10.020 0.000 0.4847 0.3773 1
151 666 -122.073 0.000 0.4809 0.3554 1
151 690 0.036 0.000 0.4421 0.3494 1
151 691 -45.021 0.000 0.2960 0.2979 1
151 702 -112.016 0.000 0.5011 0.3444 1
151 705 -169.016 0.000 0.5007 0.3506 1
151 732 -91.990 0.000 0.3324 0.3185 1
152 153 -1.007 0.000 0.9467 0.8611 1
152 268 -19.018 0.000 0.2786 0.3520 1
152 284 14.016 0.000 0.4523 0.3686 1
152 361 10.993 0.000 0.3282 0.2607 1
152 726 15.995 0.000 0.8245 0.7660 1
153 285 14.016 0.000 0.3269 0.2604 1
153 361 12.000 0.000 0.3096 0.2274 1
153 677 -254.022 0.000 0.3045 0.2394 1
153 704 -17.974 0.000 0.2635 0.2332 1
153 727 15.995 0.000 0.7273 0.6077 1
156 159 -305.199 0.000 0.9020 0.6156 1
156 185 -2.016 0.000 0.9653 0.7328 1
156 188 -309.230 0.000 0.8434 0.5037 1
159 185 303.183 0.000 0.8598 0.4720 1
163 164 -1.007 0.000 0.7660 0.4711 1
163 189 0.000 0.000 0.7744 0.5294 1
163 190 -1.007 0.000 0.6962 0.4233 1
163 289 0.000 0.000 0.7042 0.4403 1
163 290 -1.007 0.000 0.7446 0.4233 1
163 775 -2.987 0.000 0.5862 0.3410 1
164 190 0.000 0.000 0.8762 0.5139 1
164 290 0.000 0.000 0.9486 0.7656 1
164 438 117.018 0.000 0.4273 0.2522 1
164 720 -74.015 0.000 0.7342 0.3980 1
164 775 -1.979 0.000 0.8026 0.4863 1
166 191 0.000 0.000 0.4099 0.2524 1
166 361 104.009 0.000 0.2807 0.2867 1
166 439 137.993 0.000 0.4195 0.3023 1
167 168 -1.007 0.000 0.9702 0.8710 1
167 169 17.004 0.000 0.6972 0.7835 1
167 192 4.031 0.000 0.2769 0.3902 1
167 240 94.978 0.000 0.3928 0.3153 1
167 267 70.078 0.000 0.3266 0.3372 1
167 355 -315.129 0.000 0.5384 0.2973 1
168 169 18.011 0.000 0.6666 0.7783 1
168 172 36.021 0.000 0.2927 0.2769 1
168 341 180.115 0.000 0.3712 0.3485 1
168 349 -109.964 0.000 0.2985 0.1789 1
168 355 -314.121 0.000 0.5470 0.2973 1
169 172 18.010 0.000 0.4229 0.3158 1
169 341 162.104 0.000 0.3491 0.2127 1
169 355 -332.132 0.000 0.2648 0.2676 1
169 492 -19.975 0.000 0.3526 0.2296 1
169 493 -1.964 0.000 0.2577 0.2121 1
169 496 -394.096 0.000 0.3160 0.2121 1
169 619 187.052 0.000 0.2566 0.1495 1
169 666 70.005 0.000 0.2807 0.1996 1
169 698 148.089 0.000 0.3061 0.1656 1
172 698 130.079 0.000 0.5288 0.3469 1
176 179 -48.036 0.000 0.3861 0.3133 1
176 208 -62.016 0.000 0.3393 0.3008 1
176 220 -226.172 0.000 0.3320 0.2223 1
176 304 -129.152 0.000 0.4638 0.4200 1
176 346 -34.057 0.000 0.3643 0.3466 1
176 360 -56.039 0.000 0.3303 0.2836 1
176 424 -60.980 0.000 0.3833 0.3297 1
176 460 0.112 0.000 0.5505 0.4532 1
176 537 -37.990 0.000 0.2937 0.3174 1
176 600 28.032 0.000 0.4640 0.5225 1
177 179 -66.047 0.000 0.4786 0.3449 1
177 208 -80.027 0.000 0.3020 0.2828 1
177 209 -62.016 0.000 0.5001 0.4222 1
177 219 -262.194 0.000 0.3139 0.2237 1
177 220 -244.183 0.000 0.3797 0.2290 1
177 244 -318.220 0.000 0.2775 0.1659 1
177 245 -300.209 0.000 0.3896 0.2254 1
177 304 -147.163 0.000 0.5559 0.5045 1
177 305 -129.152 0.000 0.4959 0.4217 1
177 317 -172.064 0.000 0.3901 0.2629 1
177 331 -120.131 0.000 0.5639 0.5575 1
177 346 -52.068 0.000 0.5950 0.5141 1
177 347 -120.131 0.000 0.5639 0.5575 1
177 600 10.021 0.000 0.3477 0.3192 1
177 853 -400.210 0.000 0.2607 0.1798 1
177 857 -424.247 0.000 0.3723 0.2682 1
179 208 -13.980 0.000 0.3246 0.3552 1
179 209 4.031 0.000 0.5854 0.5043 1
179 219 -196.147 0.000 0.2956 0.2565 1
179 220 -178.136 0.000 0.2870 0.2409 1
179 244 -252.173 0.000 0.3274 0.2046 1
179 245 -234.162 0.000 0.3170 0.1873 1
179 298 -220.183 0.000 0.2560 0.2237 1
179 331 -54.084 0.000 0.2681 0.2916 1
179 346 13.979 0.000 0.4900 0.4075 1
179 347 -54.084 0.000 0.2681 0.2916 1
179 600 76.068 0.000 0.2528 0.3045 1
179 734 -195.163 0.000 0.3734 0.3078 1
179 857 -358.200 0.000 0.4611 0.3483 1
180 181 -1.007 0.000 0.9229 0.7832 1
180 309 25.979 0.000 0.4660 0.4306 1
180 343 48.000 0.000 0.6324 0.4011 1
180 358 92.026 0.000 0.5049 0.4011 1
180 661 -13.979 0.000 0.5198 0.3952 1
180 703 -47.985 0.000 0.3069 0.3391 1
180 726 -14.016 0.000 0.5271 0.3770 1
180 732 -1.007 0.000 0.9235 0.7778 1
181 258 -2.016 0.000 0.4728 0.2899 1
181 288 -63.980 0.000 0.3527 0.3214 1
181 363 -30.983 0.000 0.4581 0.4052 1
181 388 -46.977 0.000 0.5045 0.2977 1
181 389 -47.985 0.000 0.4705 0.4162 1
181 597 11.966 0.000 0.2851 0.2899 1
181 598 140.027 0.000 0.2912 0.3413 1
181 658 -118.005 0.000 0.5452 0.3693 1
181 662 -13.979 0.000 0.5408 0.3879 1
181 703 -46.977 0.000 0.3643 0.2729 1
181 704 -47.985 0.000 0.3618 0.2694 1
181 732 0.000 0.000 0.9329 0.7930 1
185 188 -307.215 0.000 0.9111 0.6426 1
186 188 21.982 0.000 0.3109 0.2093 1
189 289 0.000 0.000 0.6878 0.4403 1
189 587 81.020 0.000 0.3830 0.3090 1
190 290 0.000 0.000 0.8911 0.5725 1
190 775 -1.979 0.000 0.7104 0.3733 1
192 193 -1.007 0.000 0.9726 0.9193 1
192 267 66.047 0.000 0.5960 0.4259 1
192 268 65.040 0.000 0.4550 0.3548 1
192 785 -19.998 0.000 0.5255 0.2844 1
192 834 -110.992 0.000 0.2803 0.2172 1
192 851 -177.039 0.000 0.8427 0.7583 1
193 267 67.054 0.000 0.4378 0.3057 1
193 268 66.047 0.000 0.6392 0.5559 1
193 597 126.034 0.000 0.2725 0.1869 1
193 785 -18.991 0.000 0.5594 0.3182 1
193 834 -109.985 0.000 0.2964 0.2172 1
193 851 -176.032 0.000 0.8628 0.8050 1
197 271 -30.983 0.000 0.3749 0.5960 1
197 272 -31.990 0.000 0.9593 0.6239 1
197 561 -15.995 0.000 0.9800 0.7447 1
197 645 76.031 0.000 0.9484 0.6306 1
197 650 15.995 0.000 0.8100 0.5080 1
197 654 -47.985 0.000 0.8978 0.4379 1
197 673 -15.995 0.000 0.9797 0.7609 1
197 719 -30.011 0.000 0.9157 0.5346 1
197 801 -13.979 0.000 0.9865 0.8491 1
197 802 -13.979 0.000 0.9323 0.5521 1
197 803 -13.979 0.000 0.9792 0.7458 1
203 332 33.907 0.000 0.4225 0.3184 1
203 337 -12.024 0.000 0.6399 0.5191 1
203 416 44.962 0.000 0.3090 0.3184 1
203 419 0.935 0.000 0.3534 0.3184 1
203 463 5.914 0.000 0.4445 0.3698 1
203 486 33.966 0.000 0.4342 0.3184 1
203 599 32.959 0.000 0.3536 0.3184 1
204 205 -1.007 0.000 0.7414 0.6165 1
204 689 23.008 0.000 0.2856 0.3157 1
205 389 -79.975 0.000 0.2564 0.1653 1
208 209 18.011 0.000 0.8945 0.8537 1
208 220 -164.156 0.000 0.3195 0.3033 1
208 245 -220.182 0.000 0.3629 0.2071 1
208 304 -67.136 0.000 0.3458 0.2828 1
208 305 -49.125 0.000 0.2672 0.2828 1
208 365 -175.996 0.000 0.2644 0.1408 1
208 482 113.088 0.000 0.5464 0.3955 1
208 537 24.025 0.000 0.5011 0.4158 1
208 566 -33.982 0.000 0.7539 0.6495 1
208 574 -77.974 0.000 0.2656 0.1762 1
208 597 -9.946 0.000 0.3255 0.3119 1
208 600 90.048 0.000 0.6489 0.4938 1
208 660 60.058 0.000 0.2968 0.2965 1
208 666 -51.994 0.000 0.2640 0.2828 1
208 857 -344.220 0.000 0.3361 0.3373 1
209 220 -182.167 0.000 0.2977 0.2460 1
209 304 -85.147 0.000 0.4064 0.3050 1
209 305 -67.136 0.000 0.2916 0.3050 1
209 361 -57.933 0.000 0.2509 0.2177 1
209 660 42.047 0.000 0.4061 0.3917 1
209 857 -362.231 0.000 0.3063 0.2709 1
210 726 2.987 0.000 0.3527 0.2182 1
211 212 -21.982 0.000 0.3328 0.2793 1
211 380 30.011 0.000 0.4262 0.4744 1
211 553 120.021 0.000 0.5978 0.4768 1
215 286 14.016 0.000 0.4979 0.2883 1
215 363 14.016 0.000 0.7713 0.5190 1
219 220 18.011 0.000 0.6027 0.5138 1
219 733 1.991 0.000 0.6258 0.6237 1
219 734 0.984 0.000 0.7241 0.7045 1
219 735 18.995 0.000 0.4063 0.3662 1
219 841 -91.938 0.000 0.2504 0.1966 1
220 221 18.010 0.000 0.3158 0.2735 1
220 298 -42.047 0.000 0.3068 0.2339 1
220 304 97.020 0.000 0.3353 0.2450 1
220 305 115.031 0.000 0.2948 0.2290 1
220 398 -53.975 0.000 0.3347 0.2673 1
220 733 -16.020 0.000 0.4580 0.3422 1
220 734 -17.027 0.000 0.5937 0.4334 1
220 735 0.984 0.000 0.5538 0.3855 1
220 846 -115.012 0.000 0.2570 0.2662 1
220 857 -180.064 0.000 0.3043 0.3252 1
221 735 -17.026 0.000 0.2769 0.2775 1
222 223 18.011 0.000 0.6422 0.6623 1
222 225 36.021 0.000 0.6370 0.4940 1
222 230 352.261 0.000 0.5271 0.1615 1
222 319 100.198 0.000 0.3347 0.2187 1
222 424 285.198 0.000 0.2702 0.1938 1
222 498 60.204 0.000 0.3491 0.1913 1
222 531 334.230 0.000 0.3820 0.2809 1
222 532 352.241 0.000 0.3258 0.2435 1
222 535 370.251 0.000 0.2736 0.1913 1
222 562 68.208 0.000 0.3005 0.1930 1
222 604 272.239 0.000 0.2662 0.2187 1
222 619 349.214 0.000 0.5258 0.1615 1
222 745 -42.011 0.000 0.5495 0.4891 1
222 774 163.198 0.000 0.3052 0.2115 1
223 225 18.010 0.000 0.4351 0.3762 1
223 745 -60.022 0.000 0.3784 0.3295 1
225 245 27.959 0.000 0.2560 0.2219 1
225 256 136.183 0.000 0.3012 0.1563 1
225 319 64.177 0.000 0.2542 0.1714 1
225 424 249.177 0.000 0.3253 0.2701 1
225 482 361.229 0.000 0.4733 0.2095 1
225 484 338.261 0.000 0.2894 0.1645 1
225 498 24.183 0.000 0.2909 0.1846 1
225 531 298.208 0.000 0.2640 0.2097 1
225 532 316.220 0.000 0.2813 0.2097 1
225 535 334.230 0.000 0.3234 0.2147 1
225 573 152.157 0.000 0.3006 0.1966 1
225 600 338.189 0.000 0.3050 0.1795 1
225 626 227.206 0.000 0.3289 0.1764 1
225 734 66.958 0.000 0.2640 0.1599 1
225 745 -78.032 0.000 0.3215 0.2462 1
225 774 127.176 0.000 0.2533 0.2015 1
227 309 -81.010 0.000 0.7367 0.5236 1
230 256 -180.057 0.000 0.5914 0.2710 1
230 269 -206.094 0.000 0.4038 0.1919 1
230 288 -153.990 0.000 0.4236 0.2606 1
230 309 -63.024 0.000 0.5834 0.5349 1
230 310 -64.031 0.000 0.4220 0.3485 1
230 333 28.979 0.000 0.5852 0.7181 1
230 389 -137.995 0.000 0.5010 0.3069 1
230 484 22.021 0.000 0.5626 0.6261 1
230 610 -208.058 0.000 0.5060 0.3042 1
230 619 -3.047 0.000 0.8882 0.6600 1
230 658 -208.016 0.000 0.2748 0.1548 1
230 672 -136.055 0.000 0.5871 0.3756 1
230 696 -59.014 0.000 0.5456 0.4821 1
230 697 -60.021 0.000 0.3382 0.3770 1
230 698 -42.010 0.000 0.6796 0.5634 1
230 704 -137.995 0.000 0.4092 0.2389 1
230 814 -284.053 0.000 0.2702 0.1929 1
233 409 -18.011 0.000 0.8822 0.6807 1
239 760 -35.935 0.000 0.3931 0.2381 1
240 825 -194.043 0.000 0.5115 0.3499 1
242 346 53.975 0.000 0.4683 0.3498 1
242 355 -428.117 0.000 0.3743 0.3323 1
242 600 116.063 0.000 0.2548 0.2061 1
244 245 18.011 0.000 0.5620 0.5075 1
244 248 -470.340 0.000 0.3753 0.5102 1
244 297 13.979 0.000 0.2747 0.2011 1
244 298 31.990 0.000 0.4537 0.3536 1
244 482 351.281 0.000 0.2992 0.1264 1
244 635 -352.064 0.000 0.4515 0.5650 1
244 678 -488.174 0.000 0.2879 0.2734 1
244 867 -176.032 0.000 0.3190 0.3629 1
244 868 -176.032 0.000 0.4676 0.5871 1
244 869 -190.048 0.000 0.2904 0.3230 1
245 256 108.224 0.000 0.2817 0.1524 1
245 297 -4.032 0.000 0.2551 0.1447 1
245 298 13.979 0.000 0.3806 0.2845 1
245 304 153.046 0.000 0.3214 0.1562 1
245 331 180.078 0.000 0.3503 0.2705 1
245 346 248.141 0.000 0.3424 0.1926 1
245 347 180.078 0.000 0.3503 0.2705 1
245 424 221.218 0.000 0.2549 0.1524 1
245 482 333.270 0.000 0.4044 0.1524 1
245 600 310.230 0.000 0.2985 0.1634 1
245 635 -370.075 0.000 0.3995 0.4846 1
245 678 -506.185 0.000 0.2685 0.2246 1
245 847 -61.002 0.000 0.2790 0.2474 1
245 857 -124.038 0.000 0.3385 0.2596 1
245 867 -194.043 0.000 0.3688 0.4749 1
245 868 -194.043 0.000 0.4475 0.5315 1
246 636 118.275 0.000 0.4895 0.2135 1
248 635 118.275 0.000 0.3717 0.5881 1
248 636 96.294 0.000 0.3552 0.1644 1
248 678 -17.834 0.000 0.2549 0.3392 1
248 867 294.308 0.000 0.2620 0.4660 1
248 868 294.308 0.000 0.3230 0.5784 1
249 250 -1.007 0.000 0.8092 0.7206 1
249 251 17.004 0.000 0.4022 0.4445 1
249 268 307.103 0.000 0.3360 0.1399 1
249 329 -0.971 0.000 0.2670 0.3741 1
249 376 13.008 0.000 0.4073 0.4032 1
249 404 -1.007 0.000 0.6490 0.4992 1
249 563 145.087 0.000 0.2819 0.2650 1
249 575 29.003 0.000 0.4636 0.4352 1
249 813 161.082 0.000 0.2572 0.3240 1
249 834 131.071 0.000 0.6353 0.3303 1
249 835 131.071 0.000 0.7060 0.5059 1
249 836 131.071 0.000 0.6935 0.5059 1
250 251 18.011 0.000 0.3400 0.3471 1
250 329 0.036 0.000 0.6558 0.4878 1
250 376 14.016 0.000 0.7025 0.5199 1
250 403 1.007 0.000 0.4059 0.2963 1
250 404 0.000 0.000 0.5078 0.4297 1
250 509 286.084 0.000 0.2598 0.1043 1
250 554 240.007 0.000 0.2533 0.1347 1
250 575 30.011 0.000 0.6809 0.5029 1
250 578 2.016 0.000 0.4577 0.2306 1
250 834 132.079 0.000 0.5242 0.2393 1
250 835 132.079 0.000 0.5545 0.3465 1
250 836 132.079 0.000 0.5374 0.3465 1
251 376 -3.995 0.000 0.3215 0.3787 1
251 563 128.083 0.000 0.2917 0.1391 1
251 575 11.999 0.000 0.3484 0.3712 1
251 835 114.068 0.000 0.3393 0.3714 1
251 836 114.068 0.000 0.3547 0.3714 1
252 330 0.036 0.000 0.7749 0.5673 1
252 377 14.016 0.000 0.5188 0.3801 1
252 405 0.000 0.000 0.6521 0.4536 1
252 576 30.011 0.000 0.6127 0.3746 1
256 288 26.067 0.000 0.3699 0.3101 1
256 361 72.036 0.000 0.2956 0.2588 1
256 365 -64.037 0.000 0.3331 0.2534 1
256 389 42.062 0.000 0.3973 0.3101 1
256 424 112.994 0.000 0.4389 0.3268 1
256 439 106.021 0.000 0.5462 0.2895 1
256 482 225.047 0.000 0.6111 0.2935 1
256 484 202.078 0.000 0.4135 0.2710 1
256 535 198.047 0.000 0.2710 0.2482 1
256 566 77.977 0.000 0.4200 0.3186 1
256 573 15.974 0.000 0.3676 0.2976 1
256 600 202.006 0.000 0.4279 0.2530 1
256 626 91.024 0.000 0.4007 0.2641 1
256 704 42.062 0.000 0.3803 0.3505 1
258 269 -114.068 0.000 0.4084 0.2826 1
258 288 -61.964 0.000 0.2610 0.2135 1
258 309 29.002 0.000 0.2637 0.2617 1
258 310 27.995 0.000 0.4100 0.5379 1
258 361 -15.995 0.000 0.4244 0.5550 1
258 389 -45.969 0.000 0.4386 0.3636 1
258 439 17.989 0.000 0.2561 0.2392 1
258 569 104.026 0.000 0.5313 0.3933 1
258 574 -54.047 0.000 0.3134 0.2311 1
258 587 -15.994 0.000 0.3207 0.4501 1
258 597 13.982 0.000 0.6821 0.5556 1
258 610 -116.032 0.000 0.2875 0.3015 1
258 672 -44.028 0.000 0.9026 0.6706 1
258 704 -45.969 0.000 0.4198 0.3915 1
258 732 2.016 0.000 0.4706 0.3140 1
259 260 -1.007 0.000 0.9601 0.7477 1
259 261 17.004 0.000 0.8278 0.5046 1
259 264 -291.098 0.000 0.7793 0.4452 1
260 261 18.011 0.000 0.8418 0.5914 1
260 264 -290.090 0.000 0.7940 0.4452 1
261 754 -37.006 0.000 0.2677 0.2562 1
267 268 -1.007 0.000 0.9056 0.7261 1
267 348 -180.042 0.000 0.3345 0.1670 1
267 388 0.036 0.000 0.2903 0.2320 1
267 703 0.036 0.000 0.3103 0.3210 1
267 785 -86.045 0.000 0.4985 0.3057 1
267 834 -177.039 0.000 0.5779 0.4978 1
267 835 -177.039 0.000 0.4784 0.2457 1
267 836 -177.039 0.000 0.4705 0.2324 1
268 288 -15.959 0.000 0.3480 0.2289 1
268 361 30.011 0.000 0.2726 0.3002 1
268 389 0.036 0.000 0.2797 0.2502 1
268 391 32.026 0.000 0.6083 0.4528 1
268 704 0.036 0.000 0.2932 0.1982 1
268 780 -68.011 0.000 0.5418 0.3417 1
268 785 -85.038 0.000 0.5221 0.3389 1
268 813 -146.022 0.000 0.3093 0.2127 1
268 834 -176.032 0.000 0.6255 0.5570 1
268 835 -176.032 0.000 0.5012 0.2457 1
268 836 -176.032 0.000 0.4931 0.2324 1
268 851 -242.079 0.000 0.3691 0.2541 1
269 309 143.070 0.000 0.2871 0.2212 1
269 361 98.073 0.000 0.3503 0.3314 1
269 591 -73.925 0.000 0.3398 0.1884 1
269 619 203.047 0.000 0.4401 0.2335 1
269 666 86.001 0.000 0.4130 0.4084 1
269 672 70.040 0.000 0.3467 0.2095 1
271 561 14.988 0.000 0.3883 0.5724 1
271 654 -17.002 0.000 0.3395 0.4008 1
271 718 1.979 0.000 0.8698 0.4778 1
271 719 0.972 0.000 0.4004 0.4985 1
271 736 1.979 0.000 0.3759 0.3984 1
271 737 0.972 0.000 0.3570 0.2376 1
272 301 -114.066 0.000 0.6692 0.2411 1
272 561 15.995 0.000 0.9647 0.6500 1
272 654 -15.995 0.000 0.9051 0.4761 1
272 673 15.995 0.000 0.9833 0.7326 1
272 719 1.979 0.000 0.9205 0.5344 1
272 736 2.987 0.000 0.8236 0.3518 1
272 737 1.979 0.000 0.3442 0.2933 1
272 820 -13.979 0.000 0.9782 0.7259 1
272 821 -13.979 0.000 0.9840 0.7576 1
272 822 -13.979 0.000 0.9093 0.4868 1
274 741 -44.026 0.000 0.2594 0.1955 1
276 678 -2.016 0.000 0.8127 0.7062 1
277 679 15.995 0.000 0.8618 0.6173 1
278 764 -190.048 0.000 0.3308 0.3260 1
284 285 -1.007 0.000 0.5651 0.4403 1
284 286 -15.995 0.000 0.6934 0.5039 1
284 287 -17.002 0.000 0.3846 0.3044 1
284 288 -48.992 0.000 0.3984 0.3109 1
284 388 -31.990 0.000 0.5445 0.3706 1
284 389 -32.997 0.000 0.3639 0.3072 1
284 662 1.008 0.000 0.3792 0.2607 1
284 703 -31.990 0.000 0.5115 0.3666 1
284 704 -32.997 0.000 0.3357 0.2565 1
285 287 -15.995 0.000 0.5983 0.4684 1
285 288 -47.985 0.000 0.4212 0.3040 1
285 388 -30.983 0.000 0.3230 0.2389 1
285 389 -31.990 0.000 0.5001 0.3916 1
285 704 -31.990 0.000 0.4613 0.3338 1
286 287 -1.007 0.000 0.7457 0.6233 1
286 288 -32.997 0.000 0.3101 0.2365 1
286 388 -15.995 0.000 0.7115 0.5681 1
286 389 -17.002 0.000 0.3994 0.3919 1
286 703 -15.995 0.000 0.6424 0.5398 1
286 704 -17.002 0.000 0.3183 0.2849 1
287 288 -31.990 0.000 0.7866 0.7221 1
287 361 13.979 0.000 0.3879 0.3427 1
287 363 1.007 0.000 0.4753 0.2772 1
287 388 -14.988 0.000 0.2949 0.2389 1
287 389 -15.995 0.000 0.8633 0.8141 1
287 484 144.021 0.000 0.3952 0.2101 1
287 658 -86.016 0.000 0.2772 0.2548 1
287 661 19.018 0.000 0.3204 0.2306 1
287 662 18.011 0.000 0.3019 0.1877 1
287 704 -15.995 0.000 0.8319 0.7263 1
288 348 -163.076 0.000 0.2912 0.1923 1
288 349 -164.084 0.000 0.3654 0.2375 1
288 361 45.969 0.000 0.3829 0.3369 1
288 363 32.997 0.000 0.2826 0.2191 1
288 376 -278.137 0.000 0.2569 0.2000 1
288 388 17.002 0.000 0.3273 0.3079 1
288 389 15.995 0.000 0.9041 0.8276 1
288 484 176.011 0.000 0.5660 0.3353 1
288 574 7.917 0.000 0.3079 0.2183 1
288 575 -262.142 0.000 0.2582 0.2013 1
288 658 -54.026 0.000 0.2968 0.2592 1
288 703 17.002 0.000 0.2867 0.2845 1
288 704 15.995 0.000 0.8369 0.7599 1
288 732 63.980 0.000 0.3540 0.3214 1
288 835 -160.074 0.000 0.2837 0.2309 1
288 836 -160.074 0.000 0.2721 0.2118 1
290 438 117.018 0.000 0.4376 0.2727 1
290 775 -1.979 0.000 0.7622 0.3733 1
292 294 -21.982 0.000 0.8613 0.4459 1
292 707 30.011 0.000 0.9673 0.7623 1
293 294 402.131 0.000 0.5115 0.3167 1
298 331 166.099 0.000 0.3544 0.3797 1
298 347 166.099 0.000 0.3544 0.3797 1
298 398 -11.928 0.000 0.5943 0.5220 1
298 847 -74.981 0.000 0.3252 0.2939 1
298 869 -222.038 0.000 0.3035 0.2039 1
299 300 18.011 0.000 0.9390 0.6722 1
299 759 211.073 0.000 0.7904 0.4800 1
299 760 211.073 0.000 0.8529 0.4965 1
299 769 193.063 0.000 0.7632 0.3737 1
299 783 165.068 0.000 0.3073 0.2909 1
300 759 193.062 0.000 0.8138 0.5465 1
300 760 193.062 0.000 0.8697 0.6184 1
300 768 175.052 0.000 0.7315 0.3416 1
300 769 175.052 0.000 0.7886 0.4326 1
300 783 147.057 0.000 0.3256 0.3162 1
301 356 -146.094 0.000 0.3610 0.2557 1
301 495 166.063 0.000 0.5199 0.3027 1
301 523 36.015 0.000 0.5136 0.3027 1
301 610 190.061 0.000 0.3834 0.2926 1
301 611 150.068 0.000 0.4902 0.3027 1
301 654 98.071 0.000 0.6180 0.2411 1
301 673 130.061 0.000 0.6703 0.2422 1
301 719 116.045 0.000 0.6920 0.3387 1
303 442 0.986 0.000 0.6684 0.5923 1
303 484 -15.995 0.000 0.3487 0.4715 1
303 502 0.000 0.000 0.9392 0.8699 1
303 508 0.000 0.000 0.9392 0.8699 1
304 305 18.011 0.000 0.8025 0.8912 1
304 317 -24.901 0.000 0.4940 0.2724 1
304 349 -182.839 0.000 0.2601 0.1230 1
304 424 68.172 0.000 0.3922 0.2590 1
304 482 180.224 0.000 0.6586 0.4923 1
304 535 153.225 0.000 0.2993 0.2788 1
304 600 157.184 0.000 0.4914 0.5250 1
304 605 73.224 0.000 0.5534 0.4509 1
304 626 46.201 0.000 0.6181 0.5101 1
304 735 -96.036 0.000 0.4457 0.2466 1
304 857 -277.084 0.000 0.2892 0.2210 1
305 317 -42.912 0.000 0.3534 0.2724 1
305 331 9.021 0.000 0.2618 0.2767 1
305 347 9.021 0.000 0.2618 0.2767 1
305 424 50.161 0.000 0.2630 0.2290 1
305 555 85.189 0.000 0.3207 0.2571 1
305 600 139.172 0.000 0.3860 0.3455 1
305 735 -114.047 0.000 0.2865 0.2466 1
308 435 9.984 0.000 0.8349 0.6359 1
308 658 -224.048 0.000 0.6849 0.3115 1
308 732 -106.042 0.000 0.5570 0.4495 1
309 310 -1.007 0.000 0.5022 0.6022 1
309 333 92.004 0.000 0.2666 0.2793 1
309 358 66.047 0.000 0.3421 0.3341 1
309 359 65.040 0.000 0.3378 0.2954 1
309 438 -10.005 0.000 0.5616 0.4701 1
309 619 59.977 0.000 0.5234 0.5349 1
309 696 4.010 0.000 0.4133 0.4028 1
309 697 3.003 0.000 0.5296 0.3770 1
309 703 -73.964 0.000 0.4490 0.2551 1
309 793 -177.039 0.000 0.2691 0.2704 1
309 795 -177.039 0.000 0.2602 0.2621 1
310 333 93.011 0.000 0.4775 0.2910 1
310 358 67.054 0.000 0.7361 0.5850 1
310 359 66.047 0.000 0.7448 0.5850 1
310 361 -43.990 0.000 0.5017 0.4066 1
310 438 -8.998 0.000 0.3530 0.4021 1
310 482 109.020 0.000 0.3281 0.2037 1
310 569 76.031 0.000 0.7417 0.4858 1
310 574 -82.042 0.000 0.3381 0.3408 1
310 597 -14.013 0.000 0.3914 0.3818 1
310 619 60.984 0.000 0.3385 0.3485 1
310 682 35.005 0.000 0.3760 0.4184 1
310 696 5.017 0.000 0.2908 0.2791 1
310 697 4.010 0.000 0.2889 0.4016 1
310 702 -46.005 0.000 0.4736 0.4328 1
310 793 -176.032 0.000 0.4607 0.3079 1
310 794 -176.032 0.000 0.3750 0.2355 1
310 795 -176.032 0.000 0.4437 0.2996 1
310 796 -176.032 0.000 0.4244 0.2359 1
311 312 -1.007 0.000 0.9876 0.9130 1
311 315 -286.144 0.000 0.3194 0.2480 1
312 315 -285.137 0.000 0.7042 0.3953 1
317 735 -71.134 0.000 0.3087 0.2440 1
317 774 -28.927 0.000 0.4154 0.2901 1
319 532 252.043 0.000 0.3727 0.3440 1
319 535 270.053 0.000 0.2620 0.2737 1
319 562 -31.990 0.000 0.8575 0.6120 1
319 573 87.980 0.000 0.3079 0.2537 1
319 590 -5.974 0.000 0.7908 0.6014 1
319 591 -27.956 0.000 0.4931 0.3599 1
319 604 172.041 0.000 0.5981 0.5026 1
319 715 -20.026 0.000 0.3093 0.2076 1
319 774 63.000 0.000 0.2683 0.2751 1
321 562 -10.008 0.000 0.5212 0.2622 1
321 591 -5.974 0.000 0.4492 0.3236 1
321 604 194.023 0.000 0.4668 0.3236 1
324 328 -29.974 0.000 0.8072 0.5074 1
324 329 -162.053 0.000 0.8843 0.5858 1
324 376 -148.074 0.000 0.3529 0.2441 1
324 509 123.995 0.000 0.2707 0.2049 1
324 563 -15.995 0.000 0.9154 0.6227 1
324 575 -132.079 0.000 0.3574 0.2322 1
324 578 -160.074 0.000 0.4293 0.3163 1
324 590 26.016 0.000 0.3948 0.1735 1
324 654 -15.995 0.000 0.7978 0.4976 1
324 833 -29.974 0.000 0.7993 0.4950 1
325 330 286.048 0.000 0.2519 0.1395 1
326 330 -162.053 0.000 0.4425 0.2939 1
326 565 -15.995 0.000 0.7680 0.4257 1
328 329 -132.079 0.000 0.8478 0.4504 1
328 590 55.990 0.000 0.4583 0.2425 1
328 654 13.979 0.000 0.9207 0.6959 1
328 751 192.990 0.000 0.8026 0.5507 1
328 754 168.990 0.000 0.4759 0.2405 1
328 755 168.990 0.000 0.7626 0.4410 1
328 757 157.985 0.000 0.3920 0.2285 1
328 758 150.979 0.000 0.9043 0.6195 1
328 759 148.964 0.000 0.4291 0.4486 1
328 760 148.964 0.000 0.3139 0.3080 1
328 761 146.948 0.000 0.3294 0.4499 1
328 764 139.927 0.000 0.8313 0.4525 1
328 771 125.948 0.000 0.9360 0.6562 1
328 772 125.948 0.000 0.5446 0.3269 1
328 774 124.964 0.000 0.3599 0.3291 1
328 775 122.000 0.000 0.5230 0.6098 1
328 779 109.953 0.000 0.2956 0.3187 1
328 780 107.985 0.000 0.4027 0.3835 1
328 790 78.886 0.000 0.3303 0.3828 1
328 792 74.000 0.000 0.8951 0.4504 1
328 793 73.964 0.000 0.7663 0.5093 1
328 794 73.964 0.000 0.6950 0.4300 1
328 795 73.964 0.000 0.7776 0.5149 1
328 796 73.964 0.000 0.6256 0.3390 1
328 797 72.956 0.000 0.4920 0.6112 1
328 802 47.985 0.000 0.9366 0.6995 1
328 803 47.985 0.000 0.8937 0.4008 1
328 804 46.880 0.000 0.3283 0.3693 1
328 806 31.990 0.000 0.8932 0.4008 1
328 807 31.990 0.000 0.8902 0.4601 1
328 808 31.990 0.000 0.9462 0.7221 1
328 809 31.990 0.000 0.8893 0.4008 1
328 810 31.990 0.000 0.8983 0.4504 1
328 813 29.974 0.000 0.7805 0.5705 1
328 814 29.974 0.000 0.5271 0.4008 1
328 815 29.865 0.000 0.3316 0.2074 1
328 819 16.969 0.000 0.4248 0.2476 1
328 820 15.995 0.000 0.9123 0.5603 1
328 821 15.995 0.000 0.8994 0.4290 1
328 822 15.995 0.000 0.9838 0.8698 1
328 824 13.870 0.000 0.4515 0.1951 1
328 828 3.849 0.000 0.5505 0.5348 1
328 830 1.979 0.000 0.8439 0.4231 1
328 831 1.979 0.000 0.8583 0.5526 1
328 832 0.000 0.000 0.9013 0.5146 1
328 833 0.000 0.000 0.9753 0.8379 1
328 834 -0.036 0.000 0.7372 0.5235 1
328 835 -0.036 0.000 0.6411 0.3669 1
328 836 -0.036 0.000 0.6223 0.3817 1
328 839 -15.995 0.000 0.9174 0.6320 1
328 840 -22.166 0.000 0.4684 0.5221 1
328 841 -28.177 0.000 0.4877 0.2858 1
328 848 -47.967 0.000 0.5579 0.3340 1
328 849 -47.967 0.000 0.4803 0.2826 1
328 850 -60.167 0.000 0.4810 0.3905 1
328 851 -66.083 0.000 0.4298 0.1804 1
328 861 -119.131 0.000 0.3106 0.3981 1
328 870 -348.747 0.000 0.4566 0.2655 1
328 871 -474.644 0.000 0.4617 0.2737 1
329 330 -21.982 0.000 0.3003 0.1780 1
329 376 13.979 0.000 0.6960 0.3547 1
329 404 -0.036 0.000 0.5314 0.3097 1
329 563 146.058 0.000 0.2727 0.2601 1
329 575 29.974 0.000 0.6419 0.3264 1
329 578 1.979 0.000 0.8501 0.6454 1
329 654 146.058 0.000 0.8514 0.4834 1
329 833 132.079 0.000 0.8491 0.4563 1
330 377 13.979 0.000 0.4546 0.2450 1
330 405 -0.036 0.000 0.6078 0.4286 1
330 576 29.974 0.000 0.5723 0.3213 1
330 578 23.961 0.000 0.3455 0.1780 1
330 655 146.058 0.000 0.6201 0.3445 1
331 346 68.063 0.000 0.7672 0.6592 1
331 347 0.000 0.000 1.0000 1.0000 1
331 847 -241.080 0.000 0.2810 0.3005 1
331 852 -280.079 0.000 0.3185 0.2215 1
331 853 -280.079 0.000 0.3687 0.2742 1
331 857 -304.116 0.000 0.2825 0.2862 1
332 337 -45.931 0.000 0.3424 0.2738 1
332 416 11.055 0.000 0.3753 0.3273 1
332 419 -32.971 0.000 0.5134 0.4140 1
332 470 -5.001 0.000 0.4912 0.3746 1
332 486 0.060 0.000 0.7972 0.7172 1
332 567 -4.940 0.000 0.6897 0.5605 1
332 599 -0.948 0.000 0.6892 0.6642 1
332 640 -50.961 0.000 0.4365 0.2953 1
334 340 -0.000 0.000 1.0000 1.0000 1
334 341 -1.007 0.000 0.9183 0.6750 1
337 463 17.939 0.000 0.4211 0.3424 1
337 599 44.984 0.000 0.2804 0.2738 1
340 341 -1.007 0.000 0.9183 0.6750 1
341 344 -14.016 0.000 0.4614 0.3700 1
341 359 30.011 0.000 0.4535 0.4328 1
341 656 6.011 0.000 0.4951 0.4328 1
341 662 -75.995 0.000 0.4464 0.4328 1
343 344 -1.007 0.000 0.8782 0.7297 1
343 358 44.026 0.000 0.5438 0.5127 1
344 705 -125.027 0.000 0.5133 0.3706 1
346 347 -68.063 0.000 0.7672 0.6592 1
346 414 -49.962 0.000 0.2505 0.2443 1
346 616 -49.962 0.000 0.2564 0.2613 1
346 847 -309.143 0.000 0.2631 0.1794 1
346 852 -348.143 0.000 0.2561 0.1607 1
346 853 -348.143 0.000 0.3524 0.2247 1
347 847 -241.080 0.000 0.2810 0.3005 1
347 852 -280.079 0.000 0.3185 0.2215 1
347 853 -280.079 0.000 0.3687 0.2742 1
347 857 -304.116 0.000 0.2825 0.2862 1
348 349 -1.007 0.000 0.6705 0.5616 1
348 389 179.071 0.000 0.3464 0.2044 1
348 703 180.079 0.000 0.3735 0.2886 1
348 704 179.071 0.000 0.3797 0.2434 1
349 355 -204.157 0.000 0.2765 0.1662 1
349 389 180.079 0.000 0.3557 0.2099 1
349 482 363.063 0.000 0.2967 0.1335 1
349 605 256.063 0.000 0.2993 0.1606 1
349 626 229.040 0.000 0.2586 0.1230 1
349 704 180.079 0.000 0.3313 0.2099 1
351 352 -1.007 0.000 0.8250 0.6044 1
351 353 17.004 0.000 0.7583 0.4991 1
351 390 257.046 0.000 0.7095 0.3230 1
352 353 18.011 0.000 0.8482 0.6301 1
352 390 258.053 0.000 0.7886 0.4546 1
353 390 240.042 0.000 0.7690 0.4456 1
353 586 256.037 0.000 0.6352 0.3220 1
353 731 256.037 0.000 0.6461 0.3220 1
355 521 182.110 0.000 0.3274 0.1977 1
355 522 200.121 0.000 0.3129 0.1977 1
355 786 297.151 0.000 0.4649 0.2486 1
355 787 297.147 0.000 0.5457 0.2486 1
358 359 -1.007 0.000 0.9253 0.7495 1
358 620 11.941 0.000 0.6128 0.4608 1
358 661 -106.005 0.000 0.7404 0.6467 1
358 696 -62.037 0.000 0.3328 0.2721 1
358 698 -45.033 0.000 0.4696 0.4274 1
358 793 -243.086 0.000 0.3557 0.2348 1
358 794 -243.086 0.000 0.2876 0.1755 1
358 795 -243.086 0.000 0.3402 0.2270 1
358 796 -243.086 0.000 0.3901 0.2359 1
359 598 48.001 0.000 0.2593 0.4073 1
359 656 -24.000 0.000 0.8614 0.7495 1
359 662 -106.005 0.000 0.7945 0.7495 1
359 683 -13.031 0.000 0.6122 0.5022 1
359 698 -44.026 0.000 0.4620 0.4274 1
359 793 -242.079 0.000 0.3627 0.2348 1
359 794 -242.079 0.000 0.2931 0.1755 1
359 795 -242.079 0.000 0.3469 0.2270 1
359 796 -242.079 0.000 0.3951 0.2359 1
361 386 -26.988 0.000 0.2949 0.2180 1
361 389 -29.974 0.000 0.5160 0.4340 1
361 526 106.005 0.000 0.3307 0.2136 1
361 550 152.012 0.000 0.3239 0.2232 1
361 586 -18.011 0.000 0.4006 0.3880 1
361 645 -68.011 0.000 0.4683 0.3944 1
361 672 -28.033 0.000 0.3028 0.4839 1
361 689 74.016 0.000 0.2804 0.2786 1
361 702 -2.016 0.000 0.3391 0.4217 1
361 704 -29.974 0.000 0.4619 0.3209 1
361 731 -18.011 0.000 0.3898 0.3880 1
363 364 -1.007 0.000 0.4420 0.3683 1
363 388 -15.995 0.000 0.5495 0.3792 1
363 389 -17.002 0.000 0.2615 0.2527 1
363 703 -15.995 0.000 0.5870 0.3221 1
363 704 -17.002 0.000 0.2616 0.2223 1
363 732 30.983 0.000 0.4706 0.4052 1
364 391 15.995 0.000 0.6080 0.4105 1
365 369 -15.995 0.000 0.8533 0.8064 1
365 372 -31.990 0.000 0.2807 0.2362 1
365 424 177.031 0.000 0.3502 0.2814 1
365 482 289.084 0.000 0.5277 0.2538 1
365 535 262.084 0.000 0.3393 0.2456 1
365 573 80.012 0.000 0.2650 0.1996 1
365 600 266.043 0.000 0.2608 0.1577 1
365 626 155.061 0.000 0.3122 0.1919 1
369 573 96.006 0.000 0.2579 0.2037 1
376 404 -14.016 0.000 0.6596 0.4800 1
376 509 272.068 0.000 0.3845 0.2174 1
376 563 132.079 0.000 0.4016 0.3561 1
376 575 15.995 0.000 0.9309 0.8546 1
376 578 -12.000 0.000 0.6195 0.3547 1
377 405 -14.016 0.000 0.5055 0.3315 1
377 576 15.995 0.000 0.5056 0.2935 1
380 381 18.011 0.000 0.6987 0.6836 1
380 383 -21.982 0.000 0.4555 0.5401 1
380 553 90.011 0.000 0.5823 0.5933 1
380 682 71.037 0.000 0.3750 0.2376 1
383 471 88.020 0.000 0.4180 0.2913 1
383 555 90.011 0.000 0.4735 0.4361 1
386 387 -1.007 0.000 0.5218 0.3876 1
386 389 -2.987 0.000 0.3235 0.2402 1
388 389 -1.007 0.000 0.7704 0.6866 1
388 658 -71.028 0.000 0.4073 0.2603 1
388 703 0.000 0.000 0.5870 0.4995 1
388 704 -1.007 0.000 0.6829 0.5388 1
388 732 46.977 0.000 0.5516 0.3530 1
389 484 160.016 0.000 0.6081 0.3731 1
389 574 -8.078 0.000 0.3582 0.2808 1
389 587 29.975 0.000 0.4057 0.2690 1
389 597 59.951 0.000 0.2983 0.3240 1
389 658 -70.021 0.000 0.3195 0.2592 1
389 703 1.007 0.000 0.6892 0.6856 1
389 704 0.000 0.000 0.8088 0.6971 1
389 732 47.985 0.000 0.4724 0.4162 1
390 586 15.995 0.000 0.7961 0.6872 1
390 702 31.990 0.000 0.8720 0.6037 1
390 731 15.995 0.000 0.8119 0.6964 1
391 677 -268.037 0.000 0.3377 0.2232 1
391 814 -178.048 0.000 0.2764 0.1781 1
391 834 -208.058 0.000 0.3004 0.2149 1
392 393 -1.007 0.000 0.9466 0.7312 1
398 401 -450.277 0.000 0.9094 0.6778 1
403 423 255.091 0.000 0.2607 0.1812 1
403 554 239.000 0.000 0.3375 0.1812 1
404 509 286.084 0.000 0.2535 0.1016 1
404 563 146.094 0.000 0.2780 0.2252 1
404 575 30.011 0.000 0.6315 0.4800 1
404 578 2.016 0.000 0.4451 0.3097 1
404 834 132.079 0.000 0.5207 0.3159 1
404 835 132.079 0.000 0.4962 0.3065 1
404 836 132.079 0.000 0.4846 0.3065 1
405 576 30.011 0.000 0.4678 0.3093 1
408 409 -1.007 0.000 0.9376 0.6979 1
408 412 -233.128 0.000 0.8055 0.4680 1
408 642 41.003 0.000 0.9538 0.7216 1
409 412 -232.121 0.000 0.8498 0.5887 1
409 642 42.011 0.000 0.9415 0.6568 1
412 642 274.132 0.000 0.8094 0.4351 1
414 616 0.000 0.000 0.7505 0.5747 1
415 483 0.984 0.000 0.9399 0.8795 1
416 419 -44.026 0.000 0.3144 0.3273 1
416 486 -10.995 0.000 0.3766 0.3273 1
416 507 -42.011 0.000 0.6027 0.4352 1
416 567 -15.995 0.000 0.3427 0.2836 1
416 599 -12.002 0.000 0.3062 0.3273 1
417 418 18.011 0.000 0.2657 0.2242 1
417 486 -15.935 0.000 0.4800 0.4806 1
417 599 -16.943 0.000 0.7373 0.5579 1
417 619 -30.011 0.000 0.8311 0.4915 1
419 445 28.018 0.000 0.4370 0.4091 1
419 470 27.971 0.000 0.4053 0.3985 1
419 486 33.031 0.000 0.4834 0.4140 1
419 525 0.007 0.000 0.7090 0.5933 1
419 567 28.031 0.000 0.5634 0.4091 1
419 599 32.024 0.000 0.3901 0.4140 1
420 422 -21.982 0.000 0.6848 0.5049 1
420 524 12.984 0.000 0.4153 0.6507 1
421 422 177.046 0.000 0.5734 0.3139 1
421 423 21.982 0.000 0.5912 0.4142 1
423 554 -16.091 0.000 0.3769 0.3682 1
424 425 18.011 0.000 0.7587 0.7470 1
424 427 -21.982 0.000 0.3648 0.2880 1
424 428 36.021 0.000 0.4546 0.3947 1
424 482 112.052 0.000 0.5945 0.3512 1
424 535 85.053 0.000 0.3082 0.3147 1
424 573 -97.020 0.000 0.3201 0.2545 1
424 581 71.985 0.000 0.3427 0.2043 1
424 600 89.012 0.000 0.6352 0.4813 1
424 626 -21.970 0.000 0.3453 0.2572 1
425 428 18.010 0.000 0.6291 0.6250 1
425 581 53.974 0.000 0.3920 0.2444 1
425 600 71.001 0.000 0.5300 0.4217 1
428 529 34.075 0.000 0.3637 0.2979 1
430 695 24.021 0.000 0.5526 0.3444 1
434 582 -37.990 0.000 0.5619 0.4786 1
438 439 -1.007 0.000 0.6834 0.4622 1
438 696 14.016 0.000 0.5302 0.4625 1
438 763 -100.987 0.000 0.4167 0.2525 1
439 440 18.011 0.000 0.5622 0.4356 1
439 704 -63.959 0.000 0.2972 0.1894 1
445 470 -0.047 0.000 0.4346 0.3985 1
445 483 56.986 0.000 0.4263 0.3764 1
445 567 0.014 0.000 0.6019 0.4528 1
446 582 0.000 0.000 0.6971 0.5751 1
451 557 -0.063 0.000 0.7150 0.5360 1
454 509 133.053 0.000 0.6778 0.5844 1
454 521 -47.011 0.000 0.5188 0.4077 1
454 522 -29.000 0.000 0.6851 0.6500 1
454 523 -68.993 0.000 0.4347 0.2802 1
454 532 293.090 0.000 0.2693 0.2082 1
454 610 85.053 0.000 0.3235 0.2922 1
454 613 -209.063 0.000 0.4958 0.3135 1
454 614 -191.052 0.000 0.5730 0.4338 1
454 615 -231.045 0.000 0.4558 0.2802 1
454 645 117.079 0.000 0.6861 0.4397 1
454 649 39.032 0.000 0.4268 0.5398 1
454 654 -6.937 0.000 0.7303 0.5844 1
454 754 148.074 0.000 0.3677 0.3781 1
454 755 148.074 0.000 0.3317 0.3013 1
456 523 -47.011 0.000 0.3545 0.2210 1
462 464 21.982 0.000 0.9830 0.7420 1
469 470 18.011 0.000 0.5747 0.5196 1
469 471 -21.982 0.000 0.7000 0.6891 1
469 482 57.033 0.000 0.3244 0.2247 1
469 536 -20.905 0.000 0.4083 0.3870 1
469 553 1.991 0.000 0.2757 0.3176 1
470 567 0.061 0.000 0.6303 0.4804 1
470 599 4.053 0.000 0.3365 0.3650 1
470 640 -45.960 0.000 0.3306 0.2953 1
472 476 -2.015 0.000 0.2723 0.2598 1
472 797 51.043 0.000 0.5214 0.3074 1
473 476 -229.088 0.000 0.2738 0.3257 1
474 475 229.088 0.000 0.3324 0.3320 1
474 476 21.982 0.000 0.7742 0.5044 1
476 797 53.058 0.000 0.2820 0.1976 1
482 483 18.011 0.000 0.7483 0.6386 1
482 498 -337.046 0.000 0.3677 0.1886 1
482 528 -59.967 0.000 0.3276 0.3123 1
482 535 -27.000 0.000 0.4202 0.3276 1
482 536 -77.937 0.000 0.6378 0.5057 1
482 553 -55.042 0.000 0.3813 0.4076 1
482 566 -147.070 0.000 0.4761 0.3731 1
482 573 -209.072 0.000 0.5129 0.2545 1
482 581 -40.068 0.000 0.5479 0.5549 1
482 600 -23.041 0.000 0.5936 0.5339 1
482 626 -134.023 0.000 0.5518 0.4348 1
482 774 -234.053 0.000 0.3411 0.2058 1
482 784 -257.036 0.000 0.2514 0.1454 1
483 536 -95.948 0.000 0.4531 0.2564 1
484 502 15.995 0.000 0.2639 0.3840 1
484 508 15.995 0.000 0.2639 0.3840 1
484 566 -124.102 0.000 0.4113 0.2886 1
484 569 -10.021 0.000 0.4365 0.4188 1
484 574 -168.094 0.000 0.3198 0.1746 1
484 600 -0.072 0.000 0.5014 0.5170 1
484 608 -66.022 0.000 0.2944 0.3225 1
484 658 -230.037 0.000 0.3591 0.2023 1
484 704 -160.016 0.000 0.4776 0.2389 1
485 601 29.953 0.000 0.5422 0.4523 1
486 567 -5.000 0.000 0.5713 0.4278 1
486 599 -1.007 0.000 0.8602 0.8559 1
488 489 -279.085 0.000 0.4472 0.2939 1
488 490 -21.982 0.000 0.6282 0.6891 1
488 491 -257.103 0.000 0.7468 0.5964 1
489 490 257.103 0.000 0.7249 0.5381 1
489 491 21.982 0.000 0.8125 0.7599 1
490 491 -235.121 0.000 0.4416 0.3671 1
492 493 18.011 0.000 0.6690 0.4247 1
492 496 -374.121 0.000 0.7696 0.5503 1
492 509 50.016 0.000 0.3077 0.2792 1
492 610 2.016 0.000 0.7467 0.5941 1
492 649 -44.005 0.000 0.4527 0.3766 1
492 770 22.042 0.000 0.4247 0.2849 1
492 780 4.031 0.000 0.6130 0.5441 1
492 869 -286.266 0.000 0.2646 0.1729 1
493 496 -392.132 0.000 0.6564 0.4247 1
493 649 -62.016 0.000 0.6123 0.3497 1
493 654 -107.985 0.000 0.4899 0.3210 1
493 776 -1.980 0.000 0.2546 0.1739 1
493 780 -13.980 0.000 0.5307 0.3497 1
495 523 -130.048 0.000 0.5788 0.3206 1
495 611 -15.995 0.000 0.8466 0.6193 1
496 780 378.153 0.000 0.5763 0.4891 1
498 531 274.026 0.000 0.2996 0.2769 1
498 532 292.037 0.000 0.2579 0.2234 1
498 535 310.047 0.000 0.3239 0.2490 1
498 774 102.994 0.000 0.3186 0.2382 1
502 508 0.000 0.000 1.0000 1.0000 1
503 536 -61.960 0.000 0.6011 0.4938 1
509 521 -180.063 0.000 0.8215 0.6038 1
509 522 -162.052 0.000 0.9009 0.7617 1
509 531 142.027 0.000 0.3803 0.3339 1
509 532 160.038 0.000 0.4306 0.3847 1
509 575 -256.074 0.000 0.3438 0.2083 1
509 610 -47.999 0.000 0.4769 0.4560 1
509 611 -87.993 0.000 0.3927 0.2886 1
509 613 -342.116 0.000 0.8217 0.6347 1
509 614 -324.105 0.000 0.8635 0.6917 1
509 645 -15.974 0.000 0.3103 0.4318 1
509 649 -94.021 0.000 0.5248 0.5625 1
509 654 -139.990 0.000 0.4220 0.5957 1
510 511 18.011 0.000 0.8634 0.7583 1
510 512 -21.982 0.000 0.6813 0.4684 1
510 536 -22.895 0.000 0.2630 0.2525 1
512 555 0.000 0.000 0.3455 0.3260 1
514 515 -1.007 0.000 0.9912 0.9104 1
514 518 -247.144 0.000 0.8369 0.6667 1
515 518 -246.137 0.000 0.8402 0.6961 1
516 517 246.137 0.000 0.6465 0.4300 1
516 518 21.982 0.000 0.7139 0.4900 1
516 520 -15.974 0.000 0.9063 0.5097 1
518 520 -37.956 0.000 0.6701 0.4433 1
521 522 18.011 0.000 0.8675 0.6457 1
521 532 340.101 0.000 0.3125 0.2422 1
521 613 -162.053 0.000 0.8249 0.5553 1
521 614 -144.042 0.000 0.8259 0.6052 1
522 532 322.090 0.000 0.3472 0.3051 1
522 613 -180.064 0.000 0.9091 0.7615 1
522 614 -162.053 0.000 0.9341 0.8056 1
522 615 -202.046 0.000 0.3369 0.2743 1
522 654 22.062 0.000 0.3714 0.6471 1
523 611 114.053 0.000 0.5588 0.3206 1
523 615 -162.053 0.000 0.5605 0.3772 1
524 528 -14.963 0.000 0.2699 0.3630 1
524 536 -32.934 0.000 0.3114 0.3501 1
524 553 -10.038 0.000 0.5195 0.5575 1
524 617 43.042 0.000 0.3530 0.4442 1
524 625 -36.915 0.000 0.8060 0.6224 1
528 529 18.011 0.000 0.6557 0.5569 1
528 536 -17.970 0.000 0.5084 0.4721 1
528 617 58.005 0.000 0.5723 0.4311 1
529 617 39.994 0.000 0.4636 0.3388 1
531 532 18.011 0.000 0.7849 0.7786 1
531 535 36.021 0.000 0.8366 0.7675 1
531 757 -138.011 0.000 0.3390 0.2792 1
531 815 -266.131 0.000 0.3717 0.2519 1
532 535 18.010 0.000 0.8066 0.7482 1
532 562 -284.033 0.000 0.3187 0.2527 1
532 563 -300.028 0.000 0.2568 0.2844 1
532 590 -258.017 0.000 0.3791 0.2929 1
532 604 -80.002 0.000 0.2692 0.2689 1
532 754 -145.017 0.000 0.2591 0.2691 1
532 755 -145.017 0.000 0.2620 0.2746 1
532 757 -156.022 0.000 0.3024 0.2565 1
535 600 3.959 0.000 0.2948 0.2788 1
535 604 -98.012 0.000 0.3988 0.3937 1
535 626 -107.023 0.000 0.3472 0.3276 1
536 553 22.895 0.000 0.4996 0.4558 1
536 581 37.870 0.000 0.4103 0.4110 1
536 617 75.976 0.000 0.6116 0.4409 1
537 566 -58.007 0.000 0.4903 0.3678 1
537 600 66.022 0.000 0.5327 0.4214 1
540 589 -39.022 0.000 0.9080 0.6378 1
540 631 -0.011 0.000 0.6800 0.5774 1
548 726 305.144 0.000 0.3184 0.2951 1
548 727 304.137 0.000 0.3519 0.3382 1
550 658 -252.006 0.000 0.5848 0.2558 1
550 690 -41.975 0.000 0.7091 0.5935 1
552 556 15.997 0.000 0.7218 0.4688 1
552 779 -176.030 0.000 0.3851 0.3280 1
553 581 14.975 0.000 0.3394 0.3659 1
556 772 -176.032 0.000 0.6503 0.5118 1
559 602 -27.024 0.000 0.5070 0.4154 1
559 603 -28.031 0.000 0.6599 0.4154 1
561 645 92.026 0.000 0.9404 0.5661 1
561 650 31.990 0.000 0.8093 0.5080 1
561 654 -31.990 0.000 0.8931 0.4446 1
561 673 0.000 0.000 0.9691 0.6500 1
561 719 -14.016 0.000 0.9154 0.5637 1
561 736 -13.008 0.000 0.8301 0.4416 1
561 806 -13.979 0.000 0.9672 0.6500 1
561 807 -13.979 0.000 0.9859 0.7976 1
561 808 -13.979 0.000 0.8875 0.5098 1
561 809 -13.979 0.000 0.9655 0.6500 1
561 810 -13.979 0.000 0.9638 0.6093 1
561 848 -93.936 0.000 0.7692 0.5118 1
562 573 119.970 0.000 0.2955 0.2537 1
562 590 26.016 0.000 0.7240 0.5265 1
562 591 4.034 0.000 0.5177 0.4237 1
562 604 204.031 0.000 0.6031 0.4235 1
562 715 11.964 0.000 0.2818 0.2076 1
563 565 -21.982 0.000 0.7024 0.3926 1
563 575 -116.084 0.000 0.4067 0.3451 1
563 578 -144.079 0.000 0.4273 0.3163 1
563 839 -29.974 0.000 0.7692 0.4255 1
566 573 -62.002 0.000 0.4660 0.3643 1
566 574 -43.992 0.000 0.2783 0.2557 1
566 600 124.029 0.000 0.6345 0.4959 1
566 608 58.080 0.000 0.2885 0.2886 1
567 599 3.993 0.000 0.5057 0.4314 1
567 640 -46.021 0.000 0.4629 0.2953 1
569 597 -90.045 0.000 0.6012 0.3666 1
570 631 -79.052 0.000 0.3344 0.3632 1
573 574 18.010 0.000 0.2604 0.2691 1
573 591 -115.936 0.000 0.2659 0.1687 1
573 629 111.071 0.000 0.2583 0.2039 1
573 784 -47.964 0.000 0.2883 0.2740 1
574 592 173.073 0.000 0.3589 0.1592 1
574 597 68.028 0.000 0.5704 0.3639 1
574 704 8.078 0.000 0.2576 0.2162 1
575 578 -27.995 0.000 0.5738 0.3264 1
575 813 132.079 0.000 0.7013 0.5165 1
575 814 132.079 0.000 0.3859 0.2445 1
575 835 102.068 0.000 0.2817 0.3125 1
575 836 102.068 0.000 0.2975 0.3357 1
578 830 132.079 0.000 0.8600 0.4990 1
578 831 132.079 0.000 0.8638 0.5538 1
581 600 17.027 0.000 0.6259 0.5052 1
586 587 18.011 0.000 0.5157 0.4022 1
586 702 15.995 0.000 0.4824 0.3194 1
586 731 0.000 0.000 0.9970 0.9722 1
586 776 -68.011 0.000 0.2855 0.2923 1
586 783 -85.037 0.000 0.4783 0.3684 1
586 799 -128.047 0.000 0.2506 0.1691 1
587 597 29.976 0.000 0.3130 0.2898 1
587 704 -29.975 0.000 0.4434 0.2625 1
587 731 -18.011 0.000 0.4993 0.4082 1
587 799 -146.058 0.000 0.2914 0.2048 1
589 631 39.011 0.000 0.6815 0.6276 1
590 591 -21.982 0.000 0.3655 0.3599 1
590 604 178.015 0.000 0.5034 0.3711 1
590 654 -42.011 0.000 0.4482 0.1910 1
590 715 -14.052 0.000 0.4221 0.3888 1
590 745 -136.234 0.000 0.2524 0.1676 1
590 832 -55.990 0.000 0.4779 0.2273 1
590 833 -55.990 0.000 0.4654 0.2425 1
591 604 199.997 0.000 0.3408 0.3818 1
592 656 -48.984 0.000 0.4099 0.3610 1
593 596 21.982 0.000 0.9492 0.8051 1
597 608 34.044 0.000 0.4369 0.3405 1
597 666 -42.049 0.000 0.4474 0.3516 1
597 691 35.003 0.000 0.3317 0.3719 1
597 704 -59.951 0.000 0.2545 0.2850 1
597 732 -11.966 0.000 0.2852 0.3140 1
597 823 -222.113 0.000 0.3359 0.1894 1
598 658 -258.032 0.000 0.3803 0.2882 1
598 732 -140.027 0.000 0.3015 0.3413 1
599 640 -50.013 0.000 0.2982 0.2953 1
600 608 -65.950 0.000 0.3766 0.3225 1
600 626 -110.982 0.000 0.3894 0.4155 1
602 603 -1.007 0.000 0.7224 0.4955 1
604 605 18.011 0.000 0.7228 0.6415 1
604 608 36.021 0.000 0.6301 0.5157 1
605 608 18.010 0.000 0.4795 0.3407 1
605 626 -27.023 0.000 0.6014 0.4509 1
610 611 -39.993 0.000 0.5306 0.4115 1
610 645 32.026 0.000 0.3781 0.2288 1
610 649 -46.021 0.000 0.4577 0.4182 1
610 672 72.003 0.000 0.3560 0.4777 1
610 696 149.044 0.000 0.4818 0.4532 1
610 697 148.037 0.000 0.2832 0.2580 1
610 698 166.048 0.000 0.7161 0.4681 1
610 700 -76.032 0.000 0.3874 0.2976 1
610 736 -73.009 0.000 0.4199 0.3994 1
610 737 -74.016 0.000 0.2849 0.2574 1
613 614 18.011 0.000 0.9253 0.7780 1
619 620 18.011 0.000 0.3559 0.3353 1
619 637 -14.963 0.000 0.8934 0.5740 1
619 666 -117.046 0.000 0.3003 0.2949 1
619 697 -56.974 0.000 0.2538 0.3770 1
626 630 -253.081 0.000 0.6097 0.4177 1
626 774 -100.030 0.000 0.2922 0.2058 1
629 751 -68.025 0.000 0.3287 0.4225 1
629 754 -92.025 0.000 0.3310 0.2728 1
629 755 -92.025 0.000 0.2596 0.2796 1
629 774 -136.051 0.000 0.3459 0.2957 1
629 784 -159.034 0.000 0.6546 0.3953 1
631 634 -258.096 0.000 0.6997 0.3872 1
635 636 -21.982 0.000 0.3418 0.4249 1
635 678 -136.110 0.000 0.6220 0.4144 1
635 867 176.032 0.000 0.9243 0.7576 1
635 868 176.032 0.000 0.9635 0.8714 1
635 869 162.016 0.000 0.3019 0.2889 1
636 762 508.340 0.000 0.5112 0.2145 1
636 801 414.296 0.000 0.6138 0.1888 1
636 802 414.296 0.000 0.5857 0.1888 1
636 803 414.296 0.000 0.6154 0.1816 1
636 832 366.311 0.000 0.6050 0.1888 1
636 833 366.311 0.000 0.5725 0.1888 1
636 838 358.421 0.000 0.3729 0.2145 1
636 839 350.316 0.000 0.6107 0.2093 1
636 841 338.134 0.000 0.3105 0.1694 1
636 868 198.014 0.000 0.2580 0.2753 1
645 649 -78.047 0.000 0.4092 0.4457 1
645 650 -60.036 0.000 0.8132 0.5080 1
645 654 -124.016 0.000 0.9187 0.5291 1
645 715 -96.058 0.000 0.3023 0.1408 1
645 736 -105.035 0.000 0.8250 0.3998 1
645 737 -106.042 0.000 0.3657 0.3386 1
649 650 18.011 0.000 0.8105 0.4509 1
649 654 -45.969 0.000 0.4010 0.4709 1
650 715 -36.022 0.000 0.2828 0.1908 1
654 673 31.990 0.000 0.8988 0.4245 1
654 715 27.959 0.000 0.2852 0.1349 1
654 719 17.974 0.000 0.8571 0.4648 1
654 736 18.981 0.000 0.7741 0.3998 1
654 832 -13.979 0.000 0.9136 0.5820 1
654 833 -13.979 0.000 0.9232 0.7146 1
656 662 -82.005 0.000 0.7968 0.7548 1
658 662 104.026 0.000 0.5423 0.2664 1
658 690 210.032 0.000 0.5639 0.2680 1
658 705 40.979 0.000 0.5579 0.2790 1
658 732 118.006 0.000 0.5929 0.4152 1
661 662 -1.007 0.000 0.9261 0.6895 1
665 666 18.011 0.000 0.8156 0.5743 1
665 670 -302.152 0.000 0.7977 0.5743 1
665 799 -115.975 0.000 0.4574 0.2402 1
666 670 -320.163 0.000 0.9128 0.8379 1
666 702 10.057 0.000 0.6313 0.3875 1
666 812 -163.061 0.000 0.3399 0.2986 1
670 812 157.102 0.000 0.3025 0.2899 1
672 696 77.041 0.000 0.5672 0.4636 1
672 698 94.045 0.000 0.4146 0.4143 1
672 799 -118.025 0.000 0.2762 0.2648 1
673 719 -14.016 0.000 0.9239 0.5344 1
673 736 -13.008 0.000 0.8257 0.3518 1
673 806 -13.979 0.000 0.9892 0.8136 1
673 807 -13.979 0.000 0.9742 0.7173 1
673 808 -13.979 0.000 0.8798 0.4370 1
673 809 -13.979 0.000 0.9907 0.8022 1
673 810 -13.979 0.000 0.9927 0.8747 1
673 848 -93.936 0.000 0.7642 0.4467 1
678 867 312.142 0.000 0.5996 0.3788 1
678 868 312.142 0.000 0.6236 0.4314 1
678 869 298.126 0.000 0.4526 0.4260 1
681 692 0.001 0.000 1.0000 1.0000 1
682 683 18.011 0.000 0.6303 0.4789 1
689 743 -338.149 0.000 0.2713 0.1781 1
690 705 -169.053 0.000 0.6326 0.4265 1
696 697 -1.007 0.000 0.7070 0.6088 1
696 698 17.004 0.000 0.6438 0.4532 1
696 700 -225.076 0.000 0.6107 0.4858 1
697 698 18.011 0.000 0.2550 0.1778 1
697 819 -237.037 0.000 0.5089 0.4557 1
698 700 -242.080 0.000 0.4856 0.2976 1
702 715 -162.053 0.000 0.6901 0.2993 1
702 731 -15.995 0.000 0.4628 0.3209 1
703 704 -1.007 0.000 0.7115 0.6863 1
703 732 46.977 0.000 0.3704 0.2729 1
704 732 47.985 0.000 0.3658 0.2694 1
709 710 372.121 0.000 0.4788 0.2890 1
715 799 18.011 0.000 0.3524 0.1978 1
715 815 -12.073 0.000 0.2575 0.2747 1
715 824 -28.068 0.000 0.3024 0.2064 1
718 719 -1.007 0.000 0.9739 0.8260 1
719 736 1.007 0.000 0.7894 0.4336 1
719 818 -13.979 0.000 0.8694 0.4395 1
721 738 0.000 0.000 0.8118 0.4611 1
726 727 -1.007 0.000 0.9022 0.7663 1
731 776 -68.011 0.000 0.2819 0.2923 1
731 783 -85.037 0.000 0.4679 0.3706 1
733 734 -1.007 0.000 0.9463 0.8782 1
733 735 17.004 0.000 0.4529 0.4664 1
734 735 18.011 0.000 0.7395 0.6265 1
734 857 -163.037 0.000 0.3305 0.3546 1
735 857 -181.048 0.000 0.2551 0.1966 1
736 737 -1.007 0.000 0.4742 0.4976 1
737 814 -1.979 0.000 0.2688 0.2554 1
737 818 -13.979 0.000 0.2929 0.1834 1
737 819 -14.984 0.000 0.2975 0.2978 1
748 749 -14.016 0.000 0.8003 0.4934 1
750 753 -32.005 0.000 0.5595 0.4205 1
750 756 -45.984 0.000 0.5801 0.4695 1
750 761 -62.015 0.000 0.8013 0.6666 1
750 765 -74.052 0.000 0.3665 0.2959 1
750 768 -78.010 0.000 0.6862 0.5420 1
750 769 -78.011 0.000 0.6319 0.5073 1
750 777 -94.021 0.000 0.5123 0.4402 1
750 783 -106.005 0.000 0.5827 0.4700 1
750 785 -118.006 0.000 0.5385 0.5461 1
750 786 -120.017 0.000 0.4376 0.4099 1
750 787 -120.021 0.000 0.4108 0.4234 1
750 790 -130.078 0.000 0.2924 0.2969 1
750 795 -135.000 0.000 0.2550 0.2049 1
750 800 -152.062 0.000 0.4655 0.4317 1
750 805 -166.078 0.000 0.4486 0.3595 1
750 823 -195.094 0.000 0.3156 0.1909 1
750 837 -210.105 0.000 0.4549 0.2624 1
750 843 -242.109 0.000 0.2774 0.2635 1
750 846 -242.203 0.000 0.4395 0.2456 1
750 861 -328.094 0.000 0.5389 0.4013 1
751 754 -24.000 0.000 0.7506 0.6483 1
751 755 -24.000 0.000 0.8627 0.6615 1
751 757 -35.005 0.000 0.6386 0.5271 1
751 758 -42.011 0.000 0.8369 0.7398 1
751 759 -44.026 0.000 0.3807 0.3731 1
751 760 -44.026 0.000 0.2837 0.2823 1
751 761 -46.042 0.000 0.3264 0.3843 1
751 764 -53.063 0.000 0.7160 0.4199 1
751 771 -67.042 0.000 0.7901 0.4918 1
751 772 -67.042 0.000 0.4842 0.3269 1
751 774 -68.026 0.000 0.6590 0.6328 1
751 775 -70.990 0.000 0.4413 0.3786 1
751 790 -114.104 0.000 0.3151 0.3405 1
751 793 -119.026 0.000 0.7829 0.5415 1
751 794 -119.026 0.000 0.7909 0.5605 1
751 795 -119.026 0.000 0.7963 0.5589 1
751 796 -119.026 0.000 0.7354 0.4849 1
751 797 -120.034 0.000 0.4159 0.3772 1
751 799 -133.042 0.000 0.3544 0.2822 1
751 802 -145.005 0.000 0.8438 0.6536 1
751 804 -146.110 0.000 0.2839 0.2794 1
751 808 -161.000 0.000 0.8448 0.6643 1
751 813 -163.016 0.000 0.7249 0.4725 1
751 815 -163.125 0.000 0.5170 0.3757 1
751 820 -176.995 0.000 0.7574 0.4372 1
751 822 -176.995 0.000 0.8235 0.6241 1
751 824 -179.120 0.000 0.5283 0.2898 1
751 828 -189.141 0.000 0.4939 0.3813 1
751 831 -191.011 0.000 0.7122 0.4199 1
751 833 -192.990 0.000 0.7967 0.5507 1
751 835 -193.026 0.000 0.6365 0.3365 1
751 836 -193.026 0.000 0.6318 0.3586 1
751 839 -208.985 0.000 0.7319 0.3889 1
751 840 -215.156 0.000 0.4097 0.3298 1
751 849 -240.957 0.000 0.4192 0.2301 1
751 850 -253.157 0.000 0.4227 0.2547 1
751 851 -259.073 0.000 0.3605 0.1525 1
751 861 -312.121 0.000 0.3097 0.3257 1
751 870 -541.737 0.000 0.4081 0.1896 1
751 871 -667.634 0.000 0.4043 0.1878 1
752 764 -39.084 0.000 0.8857 0.4916 1
752 770 -53.015 0.000 0.9713 0.6430 1
752 771 -53.063 0.000 0.9448 0.5281 1
752 792 -105.010 0.000 0.9771 0.6868 1
752 842 -210.983 0.000 0.5878 0.3046 1
753 756 -13.979 0.000 0.6812 0.4855 1
753 759 -27.995 0.000 0.4834 0.5348 1
753 760 -27.995 0.000 0.3928 0.2800 1
753 761 -30.010 0.000 0.4442 0.3911 1
753 765 -42.047 0.000 0.5717 0.5067 1
753 768 -46.005 0.000 0.4627 0.4448 1
753 769 -46.005 0.000 0.4151 0.4623 1
753 777 -62.016 0.000 0.7490 0.6623 1
753 783 -74.000 0.000 0.3732 0.3373 1
753 785 -86.000 0.000 0.3850 0.4024 1
753 786 -88.012 0.000 0.2589 0.2527 1
753 787 -88.016 0.000 0.3018 0.2813 1
753 790 -98.073 0.000 0.3828 0.3306 1
753 797 -104.003 0.000 0.2576 0.2839 1
753 800 -120.057 0.000 0.4944 0.4569 1
753 805 -134.073 0.000 0.4938 0.4033 1
753 808 -144.969 0.000 0.2531 0.2698 1
753 823 -163.088 0.000 0.3344 0.2249 1
753 828 -173.109 0.000 0.2999 0.2495 1
753 837 -178.099 0.000 0.4870 0.3262 1
753 840 -199.125 0.000 0.3407 0.2856 1
753 843 -210.104 0.000 0.2985 0.2589 1
753 845 -210.162 0.000 0.3058 0.2259 1
753 861 -296.089 0.000 0.4416 0.2719 1
754 755 0.000 0.000 0.7241 0.6591 1
754 757 -11.005 0.000 0.7455 0.6703 1
754 758 -18.011 0.000 0.5201 0.4248 1
754 764 -29.063 0.000 0.4718 0.2927 1
754 771 -43.042 0.000 0.5331 0.3593 1
754 772 -43.042 0.000 0.4637 0.3593 1
754 774 -44.026 0.000 0.6426 0.6216 1
754 775 -46.990 0.000 0.2523 0.2405 1
754 776 -49.005 0.000 0.3737 0.2846 1
754 784 -67.009 0.000 0.3190 0.3348 1
754 793 -95.026 0.000 0.6086 0.5058 1
754 794 -95.026 0.000 0.6904 0.5448 1
754 795 -95.026 0.000 0.6115 0.5093 1
754 796 -95.026 0.000 0.7318 0.5751 1
754 797 -96.034 0.000 0.2591 0.2405 1
754 799 -109.042 0.000 0.4734 0.3751 1
754 802 -121.005 0.000 0.5408 0.4765 1
754 808 -137.000 0.000 0.5260 0.4248 1
754 813 -139.016 0.000 0.5363 0.4559 1
754 815 -139.125 0.000 0.5260 0.3502 1
754 822 -152.995 0.000 0.5183 0.4351 1
754 824 -155.120 0.000 0.5188 0.3498 1
754 828 -165.141 0.000 0.3079 0.2405 1
754 831 -167.011 0.000 0.4368 0.2405 1
754 833 -168.990 0.000 0.4768 0.2405 1
754 835 -169.026 0.000 0.5478 0.3894 1
754 836 -169.026 0.000 0.5522 0.3842 1
754 840 -191.156 0.000 0.2542 0.2405 1
754 870 -517.737 0.000 0.2664 0.1476 1
754 871 -643.634 0.000 0.2664 0.1489 1
755 757 -11.005 0.000 0.5957 0.5679 1
755 758 -18.011 0.000 0.7603 0.4967 1
755 759 -20.026 0.000 0.3455 0.3230 1
755 760 -20.026 0.000 0.2727 0.2823 1
755 764 -29.063 0.000 0.7123 0.3637 1
755 771 -43.042 0.000 0.7883 0.4515 1
755 772 -43.042 0.000 0.5334 0.3872 1
755 774 -44.026 0.000 0.5508 0.5681 1
755 775 -46.990 0.000 0.3915 0.3172 1
755 776 -49.005 0.000 0.2544 0.2710 1
755 790 -90.104 0.000 0.2585 0.2456 1
755 793 -95.026 0.000 0.6892 0.4684 1
755 794 -95.026 0.000 0.7167 0.5301 1
755 795 -95.026 0.000 0.7055 0.4835 1
755 796 -95.026 0.000 0.6429 0.4403 1
755 797 -96.034 0.000 0.3925 0.3772 1
755 799 -109.042 0.000 0.2973 0.2492 1
755 802 -121.005 0.000 0.7898 0.5386 1
755 804 -122.110 0.000 0.2697 0.2794 1
755 808 -137.000 0.000 0.7831 0.5386 1
755 813 -139.016 0.000 0.6665 0.4317 1
755 815 -139.125 0.000 0.4328 0.3184 1
755 820 -152.995 0.000 0.7301 0.3449 1
755 822 -152.995 0.000 0.7795 0.4976 1
755 824 -155.120 0.000 0.4913 0.2884 1
755 828 -165.141 0.000 0.4659 0.3813 1
755 831 -167.011 0.000 0.6851 0.3218 1
755 833 -168.990 0.000 0.7496 0.3861 1
755 835 -169.026 0.000 0.6170 0.3661 1
755 836 -169.026 0.000 0.6148 0.3902 1
755 840 -191.156 0.000 0.3852 0.3298 1
755 849 -216.957 0.000 0.4021 0.2301 1
755 850 -229.157 0.000 0.3727 0.2093 1
755 851 -235.073 0.000 0.3457 0.1525 1
755 870 -517.737 0.000 0.3832 0.1757 1
755 871 -643.634 0.000 0.3754 0.1709 1
756 759 -14.016 0.000 0.7478 0.6158 1
756 760 -14.016 0.000 0.6987 0.5185 1
756 761 -16.031 0.000 0.5600 0.5725 1
756 765 -28.068 0.000 0.7102 0.5589 1
756 767 -31.990 0.000 0.7374 0.4942 1
756 768 -32.026 0.000 0.6124 0.5777 1
756 769 -32.026 0.000 0.5419 0.5311 1
756 777 -48.036 0.000 0.8682 0.6240 1
756 783 -60.021 0.000 0.7691 0.6114 1
756 785 -72.021 0.000 0.7155 0.7274 1
756 786 -74.032 0.000 0.4605 0.4514 1
756 787 -74.037 0.000 0.3467 0.3782 1
756 790 -84.094 0.000 0.4670 0.4044 1
756 791 -86.037 0.000 0.3452 0.3200 1
756 798 -100.052 0.000 0.3281 0.2933 1
756 800 -106.078 0.000 0.3644 0.3885 1
756 805 -120.094 0.000 0.3478 0.3187 1
756 837 -164.120 0.000 0.6963 0.3806 1
756 843 -196.125 0.000 0.2765 0.2595 1
756 844 -196.182 0.000 0.6384 0.3696 1
756 845 -196.182 0.000 0.5856 0.3316 1
756 846 -196.219 0.000 0.4510 0.2936 1
756 861 -282.110 0.000 0.3924 0.3393 1
756 870 -511.727 0.000 0.2717 0.0973 1
757 758 -7.006 0.000 0.4243 0.3528 1
757 764 -18.058 0.000 0.3355 0.1875 1
757 771 -32.037 0.000 0.3776 0.2285 1
757 772 -32.037 0.000 0.2567 0.1875 1
757 774 -33.021 0.000 0.5396 0.5121 1
757 776 -38.000 0.000 0.4564 0.3977 1
757 792 -83.985 0.000 0.3492 0.2112 1
757 793 -84.021 0.000 0.5043 0.4975 1
757 794 -84.021 0.000 0.6258 0.5901 1
757 795 -84.021 0.000 0.5101 0.5102 1
757 796 -84.021 0.000 0.6115 0.5310 1
757 797 -85.029 0.000 0.2682 0.2285 1
757 799 -98.037 0.000 0.4502 0.3793 1
757 802 -110.000 0.000 0.4200 0.4091 1
757 808 -125.995 0.000 0.4258 0.3528 1
757 813 -128.011 0.000 0.4241 0.4398 1
757 815 -128.120 0.000 0.6162 0.4859 1
757 820 -141.990 0.000 0.3358 0.1893 1
757 822 -141.990 0.000 0.4102 0.2913 1
757 824 -144.115 0.000 0.4223 0.3238 1
757 828 -154.136 0.000 0.3207 0.2285 1
757 831 -156.006 0.000 0.3175 0.1875 1
757 833 -157.985 0.000 0.3901 0.2285 1
757 834 -158.022 0.000 0.2794 0.2054 1
757 835 -158.022 0.000 0.4299 0.3557 1
757 836 -158.022 0.000 0.4860 0.4157 1
757 840 -180.151 0.000 0.2823 0.2285 1
758 759 -2.016 0.000 0.4302 0.4486 1
758 760 -2.016 0.000 0.3029 0.2885 1
758 761 -4.031 0.000 0.3641 0.4499 1
758 764 -11.052 0.000 0.8225 0.5275 1
758 771 -25.032 0.000 0.8942 0.6908 1
758 772 -25.032 0.000 0.5417 0.3469 1
758 774 -26.016 0.000 0.3896 0.3578 1
758 775 -28.979 0.000 0.4720 0.3786 1
758 790 -72.094 0.000 0.3451 0.3828 1
758 793 -77.015 0.000 0.7669 0.5132 1
758 794 -77.015 0.000 0.6921 0.4688 1
758 795 -77.015 0.000 0.7784 0.5202 1
758 796 -77.015 0.000 0.6463 0.4104 1
758 797 -78.024 0.000 0.4632 0.4887 1
758 802 -102.995 0.000 0.9203 0.7147 1
758 804 -104.099 0.000 0.3105 0.3160 1
758 808 -118.990 0.000 0.9248 0.7486 1
758 813 -121.005 0.000 0.7496 0.4673 1
758 815 -121.114 0.000 0.3440 0.2148 1
758 820 -134.984 0.000 0.8569 0.5215 1
758 822 -134.984 0.000 0.9224 0.7328 1
758 824 -137.109 0.000 0.4434 0.1912 1
758 828 -147.130 0.000 0.5308 0.4432 1
758 831 -149.000 0.000 0.8077 0.4790 1
758 833 -150.979 0.000 0.8993 0.6235 1
758 834 -151.016 0.000 0.6786 0.3261 1
758 835 -151.016 0.000 0.5895 0.2528 1
758 836 -151.016 0.000 0.5793 0.2762 1
758 839 -166.974 0.000 0.8349 0.4493 1
758 840 -173.146 0.000 0.4363 0.3919 1
758 849 -198.946 0.000 0.4431 0.2301 1
758 850 -211.146 0.000 0.4642 0.2788 1
758 851 -217.063 0.000 0.4175 0.1636 1
758 861 -270.110 0.000 0.3492 0.3981 1
758 870 -499.727 0.000 0.4103 0.1662 1
758 871 -625.623 0.000 0.4042 0.1607 1
759 760 0.000 0.000 0.9649 0.8856 1
759 761 -2.015 0.000 0.3201 0.4784 1
759 763 -8.953 0.000 0.3851 0.2807 1
759 764 -9.037 0.000 0.3652 0.2943 1
759 765 -14.052 0.000 0.6044 0.4991 1
759 767 -17.974 0.000 0.6265 0.3995 1
759 768 -18.010 0.000 0.7844 0.5638 1
759 769 -18.011 0.000 0.7968 0.5535 1
759 771 -23.016 0.000 0.4095 0.3985 1
759 777 -34.021 0.000 0.7682 0.6288 1
759 783 -46.005 0.000 0.4434 0.5922 1
759 785 -58.006 0.000 0.6298 0.6778 1
759 786 -60.017 0.000 0.7879 0.7477 1
759 787 -60.021 0.000 0.8638 0.7305 1
759 789 -65.027 0.000 0.3918 0.3373 1
759 790 -70.078 0.000 0.5989 0.7871 1
759 791 -72.021 0.000 0.3731 0.3200 1
759 793 -75.000 0.000 0.3975 0.4784 1
759 794 -75.000 0.000 0.3573 0.4189 1
759 795 -75.000 0.000 0.3993 0.4784 1
759 796 -75.000 0.000 0.3399 0.3888 1
759 797 -76.008 0.000 0.2636 0.3985 1
759 798 -86.037 0.000 0.3622 0.2933 1
759 802 -100.979 0.000 0.4177 0.4486 1
759 808 -116.974 0.000 0.4356 0.4486 1
759 813 -118.990 0.000 0.3575 0.4398 1
759 816 -120.021 0.000 0.3904 0.4800 1
759 820 -132.969 0.000 0.3777 0.3472 1
759 822 -132.969 0.000 0.4359 0.4486 1
759 828 -145.114 0.000 0.2948 0.3562 1
759 831 -146.984 0.000 0.3488 0.2610 1
759 833 -148.964 0.000 0.4250 0.4486 1
759 835 -149.000 0.000 0.2654 0.2165 1
759 836 -149.000 0.000 0.2642 0.2364 1
759 837 -150.105 0.000 0.6066 0.3806 1
759 839 -164.959 0.000 0.3587 0.2446 1
759 840 -171.130 0.000 0.2547 0.3562 1
759 843 -182.109 0.000 0.2572 0.4220 1
759 844 -182.167 0.000 0.8032 0.5106 1
759 845 -182.167 0.000 0.6922 0.4035 1
759 846 -182.203 0.000 0.3381 0.2936 1
759 870 -497.711 0.000 0.4180 0.2138 1
759 871 -623.608 0.000 0.2923 0.1688 1
760 763 -8.953 0.000 0.3104 0.2867 1
760 764 -9.037 0.000 0.2824 0.2412 1
760 765 -14.052 0.000 0.5696 0.3167 1
760 768 -18.010 0.000 0.7660 0.4248 1
760 769 -18.011 0.000 0.8034 0.4541 1
760 771 -23.016 0.000 0.3143 0.3080 1
760 777 -34.021 0.000 0.7274 0.4655 1
760 783 -46.005 0.000 0.4080 0.5086 1
760 785 -58.006 0.000 0.6193 0.6255 1
760 786 -60.017 0.000 0.8026 0.7006 1
760 787 -60.021 0.000 0.8629 0.6923 1
760 789 -65.027 0.000 0.3614 0.3373 1
760 790 -70.078 0.000 0.5541 0.6499 1
760 791 -72.021 0.000 0.3979 0.3200 1
760 793 -75.000 0.000 0.2840 0.3346 1
760 794 -75.000 0.000 0.2648 0.3346 1
760 795 -75.000 0.000 0.2832 0.3346 1
760 796 -75.000 0.000 0.2543 0.3237 1
760 798 -86.037 0.000 0.3867 0.2933 1
760 802 -100.979 0.000 0.3054 0.2885 1
760 808 -116.974 0.000 0.3084 0.2885 1
760 813 -118.990 0.000 0.2527 0.3094 1
760 816 -120.021 0.000 0.4295 0.6127 1
760 820 -132.969 0.000 0.2964 0.3086 1
760 822 -132.969 0.000 0.3151 0.2885 1
760 831 -146.984 0.000 0.2720 0.2142 1
760 833 -148.964 0.000 0.3108 0.2885 1
760 837 -150.105 0.000 0.6123 0.3337 1
760 844 -182.167 0.000 0.8518 0.5348 1
760 845 -182.167 0.000 0.7272 0.4035 1
760 870 -497.711 0.000 0.3732 0.1784 1
761 765 -12.037 0.000 0.3339 0.4484 1
761 768 -15.995 0.000 0.8820 0.7084 1
761 769 -15.995 0.000 0.8082 0.5931 1
761 771 -21.000 0.000 0.2534 0.3011 1
761 775 -24.948 0.000 0.2653 0.4097 1
761 777 -32.005 0.000 0.5428 0.5723 1
761 783 -43.990 0.000 0.7172 0.5627 1
761 785 -55.990 0.000 0.6693 0.5766 1
761 786 -58.001 0.000 0.5658 0.4792 1
761 787 -58.006 0.000 0.4426 0.4669 1
761 790 -68.063 0.000 0.3058 0.4549 1
761 793 -72.984 0.000 0.3442 0.4362 1
761 794 -72.984 0.000 0.2648 0.3011 1
761 795 -72.984 0.000 0.3487 0.4423 1
761 796 -72.984 0.000 0.2598 0.3035 1
761 797 -73.993 0.000 0.2522 0.3011 1
761 800 -90.047 0.000 0.4453 0.5727 1
761 802 -98.963 0.000 0.3084 0.4499 1
761 805 -104.062 0.000 0.4296 0.4768 1
761 808 -114.958 0.000 0.3630 0.4499 1
761 813 -116.974 0.000 0.3196 0.4419 1
761 822 -130.953 0.000 0.3383 0.4499 1
761 823 -133.078 0.000 0.2672 0.2510 1
761 828 -143.099 0.000 0.2599 0.2355 1
761 833 -146.948 0.000 0.3155 0.4499 1
761 837 -148.089 0.000 0.4836 0.2732 1
761 843 -180.094 0.000 0.2645 0.3359 1
761 845 -180.151 0.000 0.3145 0.2228 1
761 846 -180.188 0.000 0.5055 0.2371 1
761 847 -182.204 0.000 0.2886 0.1683 1
761 850 -207.115 0.000 0.3972 0.3033 1
761 861 -266.079 0.000 0.4583 0.4728 1
762 838 -149.919 0.000 0.7585 0.5199 1
763 770 -14.016 0.000 0.9507 0.6088 1
763 792 -66.011 0.000 0.9577 0.6176 1
763 793 -66.047 0.000 0.7263 0.3332 1
763 794 -66.047 0.000 0.6411 0.2648 1
763 795 -66.047 0.000 0.7393 0.3348 1
763 796 -66.047 0.000 0.6337 0.3062 1
763 819 -123.042 0.000 0.4535 0.2065 1
764 771 -13.979 0.000 0.9099 0.6733 1
764 772 -13.979 0.000 0.7215 0.7030 1
764 774 -14.963 0.000 0.2995 0.1483 1
764 775 -17.927 0.000 0.3921 0.2594 1
764 789 -55.990 0.000 0.5179 0.2778 1
764 793 -65.963 0.000 0.6543 0.2971 1
764 794 -65.963 0.000 0.5935 0.2723 1
764 795 -65.963 0.000 0.6655 0.2962 1
764 796 -65.963 0.000 0.5613 0.2385 1
764 797 -66.971 0.000 0.3503 0.2942 1
764 802 -91.942 0.000 0.8435 0.4789 1
764 804 -93.047 0.000 0.2662 0.2274 1
764 808 -107.937 0.000 0.8174 0.4736 1
764 813 -109.953 0.000 0.6641 0.2960 1
764 822 -123.932 0.000 0.8450 0.4983 1
764 828 -136.078 0.000 0.4126 0.2966 1
764 831 -137.948 0.000 0.8195 0.4790 1
764 833 -139.927 0.000 0.8321 0.4646 1
764 836 -139.963 0.000 0.5351 0.1933 1
764 840 -162.093 0.000 0.3154 0.2475 1
764 850 -200.094 0.000 0.3708 0.1675 1
764 851 -206.010 0.000 0.4093 0.1525 1
765 768 -3.958 0.000 0.4478 0.4510 1
765 769 -3.959 0.000 0.2907 0.3225 1
765 777 -19.969 0.000 0.7492 0.6844 1
765 783 -31.953 0.000 0.3558 0.3138 1
765 785 -43.954 0.000 0.4312 0.4329 1
765 786 -45.965 0.000 0.2686 0.2901 1
765 790 -56.026 0.000 0.4053 0.4366 1
765 800 -78.010 0.000 0.3292 0.4484 1
765 805 -92.026 0.000 0.3166 0.3847 1
765 828 -131.062 0.000 0.2752 0.2709 1
765 837 -136.053 0.000 0.5582 0.3395 1
765 840 -157.078 0.000 0.2552 0.2430 1
765 844 -168.115 0.000 0.5017 0.2991 1
765 845 -168.115 0.000 0.4445 0.2621 1
765 846 -168.151 0.000 0.2553 0.1556 1
765 861 -254.042 0.000 0.3319 0.3783 1
766 767 -0.010 0.000 0.6891 0.4942 1
767 768 -0.036 0.000 0.4087 0.3900 1
767 769 -0.036 0.000 0.4002 0.3995 1
767 777 -16.046 0.000 0.6383 0.3889 1
767 783 -28.031 0.000 0.3940 0.3763 1
767 785 -40.031 0.000 0.5580 0.3995 1
767 786 -42.042 0.000 0.3571 0.3746 1
767 837 -132.130 0.000 0.5916 0.3505 1
767 846 -164.229 0.000 0.3890 0.2936 1
768 769 -0.000 0.000 0.9303 0.7784 1
768 777 -16.010 0.000 0.6176 0.8099 1
768 783 -27.995 0.000 0.7526 0.6281 1
768 785 -39.995 0.000 0.7904 0.5872 1
768 786 -42.006 0.000 0.7895 0.6441 1
768 787 -42.011 0.000 0.8738 0.6155 1
768 790 -52.068 0.000 0.2552 0.3897 1
768 791 -54.011 0.000 0.2548 0.3200 1
768 800 -74.052 0.000 0.3411 0.4662 1
768 805 -88.067 0.000 0.3416 0.4937 1
768 825 -123.094 0.000 0.5934 0.3626 1
768 837 -132.094 0.000 0.5586 0.3915 1
768 844 -164.156 0.000 0.4092 0.4687 1
768 845 -164.156 0.000 0.4769 0.4526 1
768 846 -164.193 0.000 0.5690 0.3112 1
768 847 -166.209 0.000 0.2584 0.1683 1
768 861 -250.084 0.000 0.3016 0.3298 1
769 777 -16.010 0.000 0.5324 0.6912 1
769 783 -27.995 0.000 0.7103 0.5067 1
769 785 -39.995 0.000 0.7450 0.4928 1
769 786 -42.006 0.000 0.7721 0.6057 1
769 787 -42.010 0.000 0.8496 0.5746 1
769 791 -54.010 0.000 0.2507 0.3200 1
769 800 -74.052 0.000 0.2553 0.3997 1
769 805 -88.067 0.000 0.2603 0.3716 1
769 816 -102.011 0.000 0.2558 0.3847 1
769 825 -123.094 0.000 0.6177 0.3981 1
769 837 -132.094 0.000 0.6016 0.4838 1
769 844 -164.156 0.000 0.3978 0.4763 1
769 845 -164.156 0.000 0.4909 0.4997 1
769 846 -164.193 0.000 0.6621 0.4850 1
769 847 -166.209 0.000 0.3520 0.3469 1
769 860 -238.229 0.000 0.2650 0.3415 1
769 862 -254.224 0.000 0.3619 0.2492 1
770 792 -51.995 0.000 0.9732 0.6861 1
770 801 -78.011 0.000 0.9586 0.6613 1
770 802 -78.011 0.000 0.9130 0.4616 1
770 807 -94.005 0.000 0.9530 0.6079 1
770 808 -94.005 0.000 0.8696 0.4139 1
770 809 -94.005 0.000 0.9602 0.6263 1
770 810 -94.005 0.000 0.9631 0.6268 1
770 818 -108.021 0.000 0.8277 0.3910 1
770 832 -125.995 0.000 0.9443 0.5280 1
770 833 -125.995 0.000 0.8878 0.4043 1
770 839 -141.990 0.000 0.9370 0.4956 1
770 841 -154.172 0.000 0.4846 0.1841 1
770 842 -157.967 0.000 0.5825 0.3046 1
771 772 -0.000 0.000 0.6707 0.7153 1
771 774 -0.984 0.000 0.3210 0.1535 1
771 775 -3.947 0.000 0.4398 0.3172 1
771 779 -15.995 0.000 0.3392 0.3914 1
771 790 -47.062 0.000 0.2852 0.2880 1
771 792 -51.947 0.000 0.9356 0.5560 1
771 793 -51.984 0.000 0.7273 0.3780 1
771 794 -51.984 0.000 0.6699 0.3701 1
771 795 -51.984 0.000 0.7402 0.3811 1
771 796 -51.984 0.000 0.6083 0.2684 1
771 797 -52.992 0.000 0.4417 0.5513 1
771 802 -77.963 0.000 0.9340 0.6366 1
771 804 -79.067 0.000 0.3143 0.3693 1
771 808 -93.958 0.000 0.9221 0.6970 1
771 810 -93.958 0.000 0.9363 0.5560 1
771 813 -95.974 0.000 0.7411 0.3947 1
771 815 -96.083 0.000 0.2940 0.1296 1
771 820 -109.953 0.000 0.9404 0.6152 1
771 822 -109.953 0.000 0.9502 0.7551 1
771 828 -122.098 0.000 0.4941 0.4432 1
771 831 -123.969 0.000 0.8834 0.5283 1
771 833 -125.948 0.000 0.9374 0.6809 1
771 834 -125.984 0.000 0.7285 0.3420 1
771 835 -125.984 0.000 0.6173 0.2165 1
771 836 -125.984 0.000 0.5917 0.2364 1
771 839 -141.943 0.000 0.9081 0.4944 1
771 840 -148.114 0.000 0.4069 0.4456 1
771 841 -154.125 0.000 0.4757 0.1679 1
771 849 -173.915 0.000 0.4747 0.2826 1
771 850 -186.114 0.000 0.4258 0.2334 1
771 851 -192.031 0.000 0.4416 0.1694 1
771 870 -474.695 0.000 0.4215 0.1818 1
771 871 -600.592 0.000 0.4051 0.1485 1
772 775 -3.947 0.000 0.2867 0.2594 1
772 779 -15.995 0.000 0.4970 0.3914 1
772 793 -51.984 0.000 0.4412 0.2971 1
772 794 -51.984 0.000 0.4139 0.2723 1
772 795 -51.984 0.000 0.4439 0.2962 1
772 796 -51.984 0.000 0.3825 0.2385 1
772 797 -52.992 0.000 0.2928 0.2942 1
772 802 -77.963 0.000 0.5421 0.3269 1
772 808 -93.958 0.000 0.5414 0.3269 1
772 813 -95.974 0.000 0.4364 0.2960 1
772 822 -109.953 0.000 0.5553 0.3269 1
772 828 -122.098 0.000 0.3477 0.2966 1
772 831 -123.968 0.000 0.5023 0.3269 1
772 833 -125.948 0.000 0.5456 0.3269 1
772 836 -125.984 0.000 0.3511 0.1933 1
772 840 -148.114 0.000 0.2859 0.2475 1
772 850 -186.114 0.000 0.2691 0.1675 1
772 851 -192.031 0.000 0.2568 0.1525 1
773 789 -42.011 0.000 0.6709 0.3608 1
773 837 -127.089 0.000 0.5774 0.3069 1
774 775 -2.963 0.000 0.5786 0.3291 1
774 776 -4.979 0.000 0.4003 0.3639 1
774 779 -15.011 0.000 0.3015 0.2410 1
774 784 -22.983 0.000 0.3366 0.3184 1
774 789 -41.027 0.000 0.6404 0.3708 1
774 793 -51.000 0.000 0.4885 0.5770 1
774 794 -51.000 0.000 0.5334 0.5918 1
774 795 -51.000 0.000 0.4965 0.5940 1
774 796 -51.000 0.000 0.4597 0.4763 1
774 799 -65.015 0.000 0.2827 0.3020 1
774 802 -76.979 0.000 0.3911 0.3578 1
774 808 -92.974 0.000 0.3901 0.3578 1
774 811 -93.083 0.000 0.4150 0.3011 1
774 813 -94.990 0.000 0.3664 0.4725 1
774 815 -95.099 0.000 0.4843 0.4142 1
774 817 -100.031 0.000 0.3145 0.1659 1
774 820 -108.969 0.000 0.3416 0.2720 1
774 822 -108.969 0.000 0.3517 0.2653 1
774 823 -111.094 0.000 0.3525 0.3862 1
774 824 -111.094 0.000 0.4880 0.3560 1
774 828 -121.114 0.000 0.3739 0.2917 1
774 829 -121.151 0.000 0.3561 0.2258 1
774 831 -122.984 0.000 0.2887 0.1296 1
774 833 -124.964 0.000 0.3749 0.3291 1
774 834 -125.000 0.000 0.2799 0.2481 1
774 835 -125.000 0.000 0.4204 0.3897 1
774 836 -125.000 0.000 0.4170 0.4084 1
774 839 -140.959 0.000 0.3384 0.2794 1
774 840 -147.130 0.000 0.3189 0.2917 1
774 841 -153.141 0.000 0.3963 0.2481 1
774 850 -185.130 0.000 0.4262 0.3291 1
774 852 -199.219 0.000 0.3422 0.2388 1
774 853 -199.219 0.000 0.3519 0.2504 1
774 870 -473.711 0.000 0.2750 0.2419 1
774 871 -599.608 0.000 0.2707 0.2247 1
775 779 -12.048 0.000 0.4447 0.3187 1
775 780 -14.016 0.000 0.7867 0.4778 1
775 793 -48.036 0.000 0.5566 0.5347 1
775 794 -48.036 0.000 0.4931 0.4293 1
775 795 -48.036 0.000 0.5548 0.5326 1
775 796 -48.036 0.000 0.3735 0.3560 1
775 797 -49.045 0.000 0.3416 0.4012 1
775 802 -74.016 0.000 0.4563 0.3786 1
775 808 -90.011 0.000 0.4776 0.3786 1
775 812 -91.128 0.000 0.2638 0.1954 1
775 813 -92.026 0.000 0.3900 0.3786 1
775 815 -92.135 0.000 0.3523 0.2074 1
775 820 -106.005 0.000 0.4603 0.5591 1
775 822 -106.005 0.000 0.4832 0.4296 1
775 823 -108.130 0.000 0.5400 0.4212 1
775 824 -108.130 0.000 0.4396 0.1951 1
775 828 -118.151 0.000 0.6299 0.5194 1
775 831 -120.021 0.000 0.3783 0.2594 1
775 832 -122.000 0.000 0.4499 0.4431 1
775 833 -122.000 0.000 0.5456 0.6247 1
775 834 -122.037 0.000 0.4083 0.3770 1
775 835 -122.037 0.000 0.3729 0.2421 1
775 836 -122.037 0.000 0.3639 0.2449 1
775 839 -137.995 0.000 0.4594 0.5188 1
775 840 -144.167 0.000 0.5493 0.4450 1
775 841 -150.177 0.000 0.6476 0.3620 1
775 849 -169.967 0.000 0.2551 0.2301 1
775 850 -182.167 0.000 0.7049 0.4435 1
775 851 -188.084 0.000 0.2701 0.2316 1
775 852 -196.255 0.000 0.5031 0.2722 1
775 853 -196.255 0.000 0.5110 0.2727 1
775 861 -241.131 0.000 0.2552 0.3257 1
775 866 -269.272 0.000 0.3782 0.2945 1
775 867 -290.297 0.000 0.7152 0.3235 1
775 868 -290.297 0.000 0.6881 0.2875 1
775 870 -470.748 0.000 0.2790 0.2222 1
775 871 -596.644 0.000 0.2964 0.2471 1
776 794 -46.021 0.000 0.2719 0.2649 1
776 796 -46.021 0.000 0.2750 0.2618 1
776 799 -60.036 0.000 0.4840 0.4205 1
776 815 -90.120 0.000 0.3548 0.3072 1
776 824 -106.115 0.000 0.3163 0.3126 1
776 835 -120.021 0.000 0.3094 0.3000 1
776 836 -120.021 0.000 0.3661 0.3520 1
777 783 -11.984 0.000 0.5247 0.6281 1
777 785 -23.985 0.000 0.6755 0.6288 1
777 786 -25.996 0.000 0.4441 0.5482 1
777 787 -26.000 0.000 0.3645 0.5210 1
777 790 -36.057 0.000 0.4966 0.4953 1
777 791 -38.000 0.000 0.3362 0.3200 1
777 797 -41.987 0.000 0.2760 0.3601 1
777 798 -52.016 0.000 0.3230 0.2933 1
777 800 -58.042 0.000 0.4462 0.6109 1
777 805 -72.057 0.000 0.4411 0.5836 1
777 837 -116.084 0.000 0.6694 0.4272 1
777 843 -148.088 0.000 0.2930 0.3361 1
777 844 -148.146 0.000 0.6611 0.3998 1
777 845 -148.146 0.000 0.5866 0.3473 1
777 846 -148.183 0.000 0.3951 0.3112 1
777 861 -234.074 0.000 0.4007 0.4331 1
777 870 -463.690 0.000 0.3013 0.1462 1
779 780 -1.968 0.000 0.4495 0.3187 1
779 789 -26.016 0.000 0.4302 0.3401 1
779 793 -35.989 0.000 0.2758 0.2697 1
779 795 -35.989 0.000 0.2790 0.2756 1
779 832 -109.953 0.000 0.3195 0.3187 1
779 833 -109.953 0.000 0.3101 0.3187 1
779 839 -125.948 0.000 0.3160 0.3187 1
779 870 -458.700 0.000 0.4196 0.2799 1
779 871 -584.597 0.000 0.3371 0.2374 1
780 793 -34.021 0.000 0.3875 0.2697 1
780 794 -34.021 0.000 0.3490 0.2220 1
780 795 -34.021 0.000 0.3916 0.2756 1
780 829 -104.172 0.000 0.4821 0.2420 1
780 832 -107.985 0.000 0.4446 0.4891 1
780 833 -107.985 0.000 0.4319 0.4061 1
780 834 -108.021 0.000 0.6578 0.5084 1
780 839 -123.980 0.000 0.4390 0.4776 1
780 851 -174.068 0.000 0.5721 0.2804 1
781 783 -2.016 0.000 0.6240 0.4807 1
781 786 -16.027 0.000 0.7232 0.4702 1
781 787 -16.031 0.000 0.8643 0.6102 1
782 791 -28.031 0.000 0.8842 0.7414 1
782 798 -42.047 0.000 0.8596 0.6917 1
782 816 -76.031 0.000 0.2973 0.2578 1
782 826 -98.109 0.000 0.7908 0.5638 1
783 785 -12.000 0.000 0.7053 0.5517 1
783 786 -14.011 0.000 0.9423 0.7963 1
783 787 -14.016 0.000 0.8242 0.7616 1
783 790 -24.073 0.000 0.3648 0.4217 1
783 799 -43.010 0.000 0.2930 0.1894 1
783 824 -89.088 0.000 0.2842 0.2119 1
783 837 -104.099 0.000 0.5104 0.3915 1
783 844 -136.162 0.000 0.4717 0.5352 1
783 845 -136.162 0.000 0.4418 0.4193 1
783 846 -136.198 0.000 0.4968 0.3112 1
783 861 -222.089 0.000 0.2601 0.2990 1
785 786 -2.011 0.000 0.6128 0.4944 1
785 787 -2.015 0.000 0.3645 0.4472 1
785 790 -12.073 0.000 0.3014 0.4232 1
785 791 -14.015 0.000 0.3692 0.3200 1
785 798 -28.031 0.000 0.3330 0.2933 1
785 834 -90.995 0.000 0.3521 0.2375 1
785 835 -90.995 0.000 0.3085 0.1551 1
785 836 -90.995 0.000 0.3160 0.1722 1
785 837 -92.099 0.000 0.6662 0.3806 1
785 844 -124.161 0.000 0.6120 0.3971 1
785 845 -124.161 0.000 0.5878 0.2954 1
785 846 -124.198 0.000 0.5797 0.2936 1
785 851 -157.041 0.000 0.4453 0.2334 1
786 787 -0.004 0.000 0.8970 0.8494 1
786 790 -10.062 0.000 0.3146 0.3694 1
786 837 -90.088 0.000 0.4703 0.4440 1
786 844 -122.150 0.000 0.4676 0.5115 1
786 845 -122.150 0.000 0.4199 0.4193 1
786 846 -122.187 0.000 0.4299 0.2936 1
787 790 -10.057 0.000 0.2858 0.4288 1
787 800 -32.041 0.000 0.2573 0.3593 1
787 805 -46.057 0.000 0.2521 0.3281 1
787 825 -81.083 0.000 0.6485 0.3721 1
787 837 -90.084 0.000 0.2997 0.3841 1
787 844 -122.146 0.000 0.2778 0.5115 1
787 861 -208.073 0.000 0.2669 0.3250 1
789 870 -432.685 0.000 0.4706 0.1747 1
789 871 -558.581 0.000 0.3266 0.1204 1
790 793 -4.922 0.000 0.3131 0.3828 1
790 794 -4.922 0.000 0.2627 0.2880 1
790 795 -4.922 0.000 0.3165 0.3828 1
790 800 -21.984 0.000 0.2709 0.3707 1
790 802 -30.901 0.000 0.3136 0.3828 1
790 805 -36.000 0.000 0.2610 0.3707 1
790 808 -46.896 0.000 0.3472 0.3828 1
790 813 -48.911 0.000 0.2896 0.3828 1
790 822 -62.891 0.000 0.3371 0.3828 1
790 833 -78.886 0.000 0.3215 0.3828 1
790 837 -80.026 0.000 0.3229 0.3072 1
790 844 -112.089 0.000 0.6226 0.4646 1
790 845 -112.089 0.000 0.5269 0.3545 1
790 846 -112.125 0.000 0.2724 0.1795 1
790 861 -198.016 0.000 0.3157 0.4549 1
790 870 -427.633 0.000 0.3343 0.2374 1
791 798 -14.016 0.000 0.9730 0.7680 1
791 816 -48.000 0.000 0.2652 0.2578 1
791 826 -70.078 0.000 0.9437 0.6469 1
791 827 -70.078 0.000 0.8105 0.4361 1
791 837 -78.084 0.000 0.3245 0.2932 1
791 844 -110.146 0.000 0.3669 0.3484 1
791 845 -110.146 0.000 0.3354 0.3166 1
792 797 -1.045 0.000 0.3292 0.2448 1
792 801 -26.016 0.000 0.9696 0.7088 1
792 802 -26.016 0.000 0.9233 0.5142 1
792 803 -26.016 0.000 0.9777 0.7240 1
792 804 -27.120 0.000 0.2685 0.1995 1
792 806 -42.011 0.000 0.9750 0.6967 1
792 807 -42.011 0.000 0.9569 0.5989 1
792 808 -42.011 0.000 0.8747 0.4569 1
792 809 -42.011 0.000 0.9768 0.7046 1
792 810 -42.011 0.000 0.9817 0.7842 1
792 820 -58.005 0.000 0.9747 0.6880 1
792 821 -58.005 0.000 0.9757 0.7099 1
792 822 -58.005 0.000 0.9118 0.5522 1
792 831 -72.021 0.000 0.9109 0.5404 1
792 833 -74.000 0.000 0.8960 0.4634 1
792 834 -74.037 0.000 0.7496 0.3420 1
792 841 -102.177 0.000 0.4795 0.1679 1
792 850 -134.167 0.000 0.3787 0.1546 1
792 851 -140.084 0.000 0.4494 0.1590 1
793 794 0.000 0.000 0.9184 0.8936 1
793 795 0.000 0.000 0.9932 0.9695 1
793 796 0.000 0.000 0.8982 0.8513 1
793 797 -1.008 0.000 0.4036 0.4135 1
793 799 -14.016 0.000 0.5647 0.6111 1
793 802 -25.979 0.000 0.7667 0.5317 1
793 804 -27.084 0.000 0.2558 0.2794 1
793 805 -31.078 0.000 0.2844 0.3114 1
793 807 -41.974 0.000 0.6950 0.3028 1
793 808 -41.974 0.000 0.7747 0.5132 1
793 810 -41.974 0.000 0.6965 0.2923 1
793 811 -42.083 0.000 0.3954 0.2492 1
793 813 -43.990 0.000 0.6693 0.5637 1
793 815 -44.099 0.000 0.5188 0.5792 1
793 817 -49.032 0.000 0.6094 0.3561 1
793 819 -56.995 0.000 0.4889 0.2970 1
793 820 -57.969 0.000 0.7098 0.4038 1
793 822 -57.969 0.000 0.7904 0.6117 1
793 823 -60.094 0.000 0.2744 0.3596 1
793 824 -60.094 0.000 0.4968 0.4507 1
793 828 -70.115 0.000 0.4842 0.3783 1
793 831 -71.985 0.000 0.6516 0.2971 1
793 832 -73.964 0.000 0.6859 0.2697 1
793 833 -73.964 0.000 0.7636 0.5093 1
793 834 -74.000 0.000 0.5465 0.2933 1
793 835 -74.000 0.000 0.5690 0.4219 1
793 836 -74.000 0.000 0.5647 0.4497 1
793 839 -89.959 0.000 0.6935 0.3673 1
793 840 -96.130 0.000 0.4019 0.3783 1
793 841 -102.141 0.000 0.4179 0.2678 1
793 849 -121.931 0.000 0.3769 0.2301 1
793 850 -134.131 0.000 0.4519 0.3664 1
793 851 -140.047 0.000 0.3670 0.2251 1
793 861 -193.095 0.000 0.3387 0.3981 1
793 870 -422.711 0.000 0.4179 0.2741 1
793 871 -548.608 0.000 0.4307 0.2979 1
794 795 0.000 0.000 0.9231 0.9066 1
794 796 0.000 0.000 0.9055 0.8323 1
794 797 -1.008 0.000 0.4169 0.4013 1
794 799 -14.016 0.000 0.6055 0.6141 1
794 802 -25.979 0.000 0.6951 0.4905 1
794 807 -41.974 0.000 0.6196 0.2549 1
794 808 -41.974 0.000 0.7020 0.4688 1
794 810 -41.974 0.000 0.6253 0.2685 1
794 811 -42.083 0.000 0.3640 0.2162 1
794 813 -43.990 0.000 0.6296 0.5025 1
794 815 -44.099 0.000 0.5925 0.6248 1
794 817 -49.032 0.000 0.5189 0.3024 1
794 819 -56.995 0.000 0.4521 0.2901 1
794 820 -57.969 0.000 0.6356 0.3626 1
794 822 -57.969 0.000 0.7203 0.5409 1
794 824 -60.094 0.000 0.5305 0.4565 1
794 828 -70.115 0.000 0.4899 0.3565 1
794 831 -71.985 0.000 0.5836 0.2723 1
794 832 -73.964 0.000 0.6260 0.2699 1
794 833 -73.964 0.000 0.6953 0.4300 1
794 834 -74.000 0.000 0.4898 0.2608 1
794 835 -74.000 0.000 0.5709 0.3938 1
794 836 -74.000 0.000 0.5990 0.4710 1
794 839 -89.959 0.000 0.6099 0.2648 1
794 840 -96.130 0.000 0.4157 0.3565 1
794 841 -102.141 0.000 0.3827 0.2608 1
794 849 -121.931 0.000 0.3618 0.2301 1
794 850 -134.131 0.000 0.3990 0.3210 1
794 851 -140.047 0.000 0.3515 0.2251 1
794 861 -193.095 0.000 0.2586 0.2640 1
794 870 -422.711 0.000 0.3580 0.2455 1
794 871 -548.608 0.000 0.3717 0.2738 1
795 796 0.000 0.000 0.8974 0.8523 1
795 797 -1.008 0.000 0.4020 0.4163 1
795 799 -14.016 0.000 0.5604 0.6372 1
795 802 -25.979 0.000 0.7799 0.5435 1
795 804 -27.084 0.000 0.2556 0.2794 1
795 805 -31.078 0.000 0.2838 0.3106 1
795 807 -41.974 0.000 0.7101 0.3079 1
795 808 -41.974 0.000 0.7861 0.5202 1
795 810 -41.974 0.000 0.7116 0.2953 1
795 811 -42.083 0.000 0.4002 0.2534 1
795 813 -43.990 0.000 0.6810 0.5637 1
795 815 -44.099 0.000 0.5304 0.6182 1
795 817 -49.032 0.000 0.6039 0.3572 1
795 819 -56.995 0.000 0.4831 0.2985 1
795 820 -57.969 0.000 0.7242 0.4020 1
795 822 -57.969 0.000 0.8018 0.6159 1
795 823 -60.094 0.000 0.2746 0.3596 1
795 824 -60.094 0.000 0.5119 0.4846 1
795 828 -70.115 0.000 0.4780 0.3761 1
795 831 -71.985 0.000 0.6652 0.2962 1
795 832 -73.964 0.000 0.7012 0.2756 1
795 833 -73.964 0.000 0.7745 0.5149 1
795 834 -74.000 0.000 0.5580 0.2970 1
795 835 -74.000 0.000 0.5784 0.4219 1
795 836 -74.000 0.000 0.5763 0.4710 1
795 839 -89.959 0.000 0.7080 0.3712 1
795 840 -96.130 0.000 0.3944 0.3761 1
795 841 -102.141 0.000 0.4232 0.2678 1
795 849 -121.931 0.000 0.3807 0.2301 1
795 850 -134.131 0.000 0.4530 0.3664 1
795 851 -140.047 0.000 0.3743 0.2251 1
795 861 -193.095 0.000 0.3439 0.3981 1
795 870 -422.711 0.000 0.4261 0.2792 1
795 871 -548.608 0.000 0.4388 0.3044 1
796 797 -1.008 0.000 0.3134 0.2684 1
796 799 -14.016 0.000 0.6481 0.6111 1
796 802 -25.979 0.000 0.6582 0.4450 1
796 807 -41.974 0.000 0.5996 0.2621 1
796 808 -41.974 0.000 0.6542 0.4104 1
796 810 -41.974 0.000 0.5998 0.2520 1
796 813 -43.990 0.000 0.6042 0.5213 1
796 815 -44.099 0.000 0.5470 0.4794 1
796 817 -49.032 0.000 0.5424 0.2932 1
796 819 -56.995 0.000 0.4559 0.2754 1
796 820 -57.969 0.000 0.5934 0.2606 1
796 822 -57.969 0.000 0.6645 0.4744 1
796 824 -60.094 0.000 0.5033 0.3845 1
796 828 -70.115 0.000 0.3470 0.2385 1
796 831 -71.985 0.000 0.5562 0.2385 1
796 832 -73.964 0.000 0.5911 0.2257 1
796 833 -73.964 0.000 0.6228 0.3390 1
796 835 -74.000 0.000 0.5468 0.3702 1
796 836 -74.000 0.000 0.5534 0.3980 1
796 839 -89.959 0.000 0.5800 0.2510 1
796 840 -96.130 0.000 0.2805 0.2385 1
796 850 -134.131 0.000 0.3096 0.2129 1
796 851 -140.047 0.000 0.3376 0.2141 1
796 861 -193.095 0.000 0.2525 0.3035 1
796 870 -422.711 0.000 0.3014 0.1729 1
796 871 -548.608 0.000 0.2884 0.1568 1
797 802 -24.971 0.000 0.4399 0.5307 1
797 808 -40.966 0.000 0.5039 0.5933 1
797 813 -42.981 0.000 0.3847 0.3947 1
797 820 -56.961 0.000 0.3410 0.3199 1
797 822 -56.961 0.000 0.4913 0.5513 1
797 828 -69.106 0.000 0.4821 0.4559 1
797 831 -70.976 0.000 0.3189 0.2942 1
797 833 -72.956 0.000 0.4908 0.5753 1
797 834 -72.992 0.000 0.2662 0.2369 1
797 835 -72.992 0.000 0.2809 0.2421 1
797 836 -72.992 0.000 0.3003 0.2593 1
797 839 -88.951 0.000 0.3207 0.2084 1
797 840 -95.122 0.000 0.4821 0.5185 1
797 841 -101.132 0.000 0.2612 0.2911 1
797 849 -120.923 0.000 0.3037 0.2826 1
797 850 -133.122 0.000 0.3226 0.3450 1
797 861 -192.086 0.000 0.2587 0.2640 1
798 816 -33.984 0.000 0.3619 0.7085 1
798 826 -56.062 0.000 0.9587 0.7168 1
798 827 -56.063 0.000 0.8599 0.6910 1
798 837 -64.068 0.000 0.3026 0.2932 1
798 844 -96.130 0.000 0.3518 0.3159 1
798 845 -96.130 0.000 0.3164 0.3159 1
799 813 -29.974 0.000 0.4931 0.6306 1
799 815 -30.083 0.000 0.4493 0.4684 1
799 824 -46.078 0.000 0.4220 0.5056 1
799 835 -59.985 0.000 0.3297 0.3872 1
799 836 -59.985 0.000 0.3737 0.4674 1
800 805 -14.016 0.000 0.9412 0.8155 1
800 843 -90.047 0.000 0.7853 0.5635 1
800 861 -176.032 0.000 0.9403 0.8318 1
801 802 0.000 0.000 0.9269 0.5206 1
801 803 0.000 0.000 0.9705 0.6974 1
801 806 -15.995 0.000 0.9717 0.7163 1
801 807 -15.995 0.000 0.9846 0.7994 1
801 808 -15.995 0.000 0.8922 0.5098 1
801 809 -15.995 0.000 0.9733 0.7470 1
801 810 -15.995 0.000 0.9728 0.7088 1
801 820 -31.990 0.000 0.9584 0.6254 1
801 821 -31.990 0.000 0.9604 0.6293 1
801 830 -46.005 0.000 0.9010 0.5268 1
801 831 -46.005 0.000 0.9015 0.5196 1
801 832 -47.985 0.000 0.9472 0.5624 1
801 833 -47.985 0.000 0.8927 0.4332 1
801 839 -63.980 0.000 0.9419 0.5266 1
802 803 0.000 0.000 0.9205 0.4554 1
802 804 -1.104 0.000 0.3108 0.3371 1
802 806 -15.995 0.000 0.9222 0.4793 1
802 807 -15.995 0.000 0.9266 0.5349 1
802 808 -15.995 0.000 0.9779 0.8983 1
802 809 -15.995 0.000 0.9166 0.4793 1
802 810 -15.995 0.000 0.9246 0.5142 1
802 813 -18.011 0.000 0.7585 0.4941 1
802 815 -18.120 0.000 0.3358 0.2589 1
802 820 -31.990 0.000 0.9216 0.5265 1
802 822 -31.990 0.000 0.9544 0.7492 1
802 824 -34.115 0.000 0.4734 0.2272 1
802 828 -44.135 0.000 0.4982 0.4432 1
802 831 -46.005 0.000 0.8684 0.5283 1
802 832 -47.985 0.000 0.9070 0.4998 1
802 833 -47.985 0.000 0.9437 0.7532 1
802 834 -48.021 0.000 0.7156 0.3420 1
802 835 -48.021 0.000 0.6180 0.2933 1
802 836 -48.021 0.000 0.5983 0.3086 1
802 839 -63.980 0.000 0.9138 0.6005 1
802 840 -70.151 0.000 0.3984 0.3919 1
802 841 -76.162 0.000 0.4682 0.1679 1
802 849 -95.952 0.000 0.4466 0.2301 1
802 850 -108.151 0.000 0.4511 0.2949 1
802 851 -114.068 0.000 0.4355 0.1694 1
802 861 -167.115 0.000 0.2848 0.3981 1
802 870 -396.732 0.000 0.4143 0.1752 1
802 871 -522.629 0.000 0.4112 0.1688 1
803 806 -15.995 0.000 0.9866 0.7698 1
803 807 -15.995 0.000 0.9711 0.6949 1
803 808 -15.995 0.000 0.8789 0.4370 1
803 809 -15.995 0.000 0.9834 0.7377 1
803 810 -15.995 0.000 0.9848 0.7894 1
803 814 -18.011 0.000 0.5447 0.5484 1
803 820 -31.990 0.000 0.9704 0.6254 1
803 821 -31.990 0.000 0.9747 0.6957 1
803 822 -31.990 0.000 0.9063 0.4577 1
803 830 -46.005 0.000 0.9119 0.5268 1
803 831 -46.005 0.000 0.9148 0.5393 1
803 832 -47.985 0.000 0.9508 0.5344 1
803 834 -48.021 0.000 0.7653 0.4669 1
803 839 -63.980 0.000 0.9429 0.4909 1
803 848 -95.952 0.000 0.6036 0.3340 1
804 808 -14.891 0.000 0.3295 0.3693 1
804 810 -14.891 0.000 0.2714 0.1995 1
804 813 -16.906 0.000 0.2544 0.3160 1
804 820 -30.885 0.000 0.2751 0.2515 1
804 822 -30.885 0.000 0.3338 0.3693 1
804 828 -43.031 0.000 0.2622 0.3160 1
804 831 -44.901 0.000 0.2601 0.2485 1
804 833 -46.880 0.000 0.3305 0.3693 1
804 839 -62.875 0.000 0.2638 0.1802 1
805 843 -76.031 0.000 0.4406 0.4378 1
805 861 -162.016 0.000 0.4190 0.4130 1
806 807 0.000 0.000 0.9725 0.7173 1
806 808 0.000 0.000 0.8788 0.4370 1
806 809 0.000 0.000 0.9835 0.7613 1
806 810 0.000 0.000 0.9858 0.7817 1
806 814 -2.016 0.000 0.5598 0.5484 1
806 820 -15.995 0.000 0.9796 0.7036 1
806 821 -15.995 0.000 0.9851 0.7698 1
806 822 -15.995 0.000 0.9111 0.4868 1
806 830 -30.011 0.000 0.9101 0.5268 1
806 831 -30.011 0.000 0.9131 0.5393 1
806 832 -31.990 0.000 0.9514 0.5611 1
806 833 -31.990 0.000 0.8918 0.4043 1
806 834 -32.026 0.000 0.7698 0.4669 1
806 839 -47.985 0.000 0.9421 0.4909 1
806 848 -79.957 0.000 0.7635 0.4479 1
807 808 0.000 0.000 0.8922 0.5098 1
807 809 0.000 0.000 0.9703 0.7173 1
807 810 0.000 0.000 0.9679 0.6651 1
807 813 -2.016 0.000 0.7452 0.4251 1
807 814 -2.016 0.000 0.5752 0.6341 1
807 820 -15.995 0.000 0.9632 0.6427 1
807 821 -15.995 0.000 0.9714 0.6949 1
807 822 -15.995 0.000 0.9082 0.5301 1
807 830 -30.011 0.000 0.8998 0.5268 1
807 831 -30.011 0.000 0.9039 0.5393 1
807 832 -31.990 0.000 0.9513 0.6357 1
807 833 -31.990 0.000 0.8887 0.4634 1
807 834 -32.026 0.000 0.7974 0.6292 1
807 835 -32.026 0.000 0.6504 0.3719 1
807 836 -32.026 0.000 0.6116 0.3522 1
807 839 -47.985 0.000 0.9398 0.5487 1
807 848 -79.957 0.000 0.7753 0.5303 1
807 851 -98.073 0.000 0.4535 0.2133 1
808 809 0.000 0.000 0.8759 0.4370 1
808 810 0.000 0.000 0.8834 0.4830 1
808 813 -2.016 0.000 0.7989 0.5979 1
808 814 -2.016 0.000 0.5194 0.4109 1
808 815 -2.125 0.000 0.3462 0.2148 1
808 820 -15.995 0.000 0.8869 0.5420 1
808 821 -15.995 0.000 0.8797 0.4370 1
808 822 -15.995 0.000 0.9664 0.8351 1
808 824 -18.120 0.000 0.4518 0.1912 1
808 828 -28.140 0.000 0.5415 0.4432 1
808 830 -30.011 0.000 0.8198 0.4018 1
808 831 -30.011 0.000 0.8354 0.5480 1
808 832 -31.990 0.000 0.8636 0.4491 1
808 833 -31.990 0.000 0.9433 0.7327 1
808 834 -32.026 0.000 0.7206 0.4871 1
808 835 -32.026 0.000 0.6312 0.3403 1
808 836 -32.026 0.000 0.6182 0.3587 1
808 839 -47.985 0.000 0.8716 0.5548 1
808 840 -54.156 0.000 0.4658 0.4456 1
808 841 -60.167 0.000 0.4544 0.1679 1
808 848 -79.957 0.000 0.7024 0.4912 1
808 849 -79.957 0.000 0.5369 0.3024 1
808 850 -92.157 0.000 0.4693 0.2788 1
808 851 -98.073 0.000 0.4196 0.1694 1
808 861 -151.120 0.000 0.3477 0.3981 1
808 870 -380.737 0.000 0.4202 0.1814 1
808 871 -506.634 0.000 0.4170 0.1812 1
809 810 0.000 0.000 0.9872 0.7764 1
809 814 -2.016 0.000 0.5349 0.5484 1
809 820 -15.995 0.000 0.9772 0.7036 1
809 821 -15.995 0.000 0.9825 0.7377 1
809 822 -15.995 0.000 0.9078 0.4868 1
809 830 -30.011 0.000 0.9085 0.5268 1
809 831 -30.011 0.000 0.9107 0.5393 1
809 832 -31.990 0.000 0.9466 0.5344 1
809 834 -32.026 0.000 0.7634 0.4669 1
809 839 -47.985 0.000 0.9378 0.4909 1
809 848 -79.957 0.000 0.7616 0.4479 1
810 820 -15.995 0.000 0.9820 0.7255 1
810 821 -15.995 0.000 0.9831 0.7564 1
810 822 -15.995 0.000 0.9177 0.5522 1
810 830 -30.011 0.000 0.9108 0.5268 1
810 831 -30.011 0.000 0.9134 0.5404 1
810 833 -31.990 0.000 0.8993 0.4634 1
810 834 -32.026 0.000 0.7502 0.3420 1
810 841 -60.167 0.000 0.4814 0.1679 1
810 848 -79.957 0.000 0.7600 0.4168 1
810 850 -92.157 0.000 0.3801 0.1546 1
810 851 -98.073 0.000 0.4501 0.1590 1
811 812 -1.008 0.000 0.3494 0.3596 1
811 815 -2.016 0.000 0.3225 0.1963 1
811 823 -18.011 0.000 0.4920 0.3915 1
811 824 -18.011 0.000 0.3729 0.2008 1
811 829 -28.068 0.000 0.3532 0.2284 1
811 835 -31.917 0.000 0.3650 0.2079 1
811 836 -31.917 0.000 0.3550 0.1997 1
812 815 -1.008 0.000 0.2722 0.1769 1
812 823 -17.003 0.000 0.4033 0.3648 1
812 841 -59.049 0.000 0.2573 0.3126 1
812 867 -199.170 0.000 0.2746 0.2714 1
812 868 -199.170 0.000 0.2660 0.2714 1
813 814 0.000 0.000 0.5723 0.4230 1
813 815 -0.109 0.000 0.3769 0.4224 1
813 820 -13.979 0.000 0.7103 0.3100 1
813 822 -13.979 0.000 0.7954 0.5985 1
813 824 -16.104 0.000 0.4632 0.3540 1
813 828 -26.125 0.000 0.4324 0.3588 1
813 831 -27.995 0.000 0.6852 0.4266 1
813 833 -29.974 0.000 0.7442 0.4398 1
813 834 -30.011 0.000 0.8622 0.5617 1
813 835 -30.011 0.000 0.8740 0.7894 1
813 836 -30.011 0.000 0.8654 0.8117 1
813 839 -45.969 0.000 0.7059 0.4172 1
813 840 -52.140 0.000 0.3549 0.3588 1
813 849 -77.941 0.000 0.3746 0.2301 1
813 850 -90.141 0.000 0.3808 0.2788 1
813 851 -96.057 0.000 0.3357 0.1525 1
813 861 -149.105 0.000 0.2969 0.3981 1
813 870 -378.722 0.000 0.3470 0.1825 1
813 871 -504.618 0.000 0.3430 0.1800 1
814 819 -13.005 0.000 0.2596 0.2434 1
814 820 -13.979 0.000 0.5278 0.4377 1
814 821 -13.979 0.000 0.5422 0.5484 1
814 822 -13.979 0.000 0.5320 0.4577 1
814 824 -16.104 0.000 0.2742 0.2183 1
814 831 -27.995 0.000 0.5112 0.5066 1
814 832 -29.974 0.000 0.5371 0.5344 1
814 834 -30.011 0.000 0.6724 0.6672 1
814 835 -30.011 0.000 0.5057 0.3347 1
814 836 -30.011 0.000 0.4838 0.3123 1
814 839 -45.969 0.000 0.5629 0.5407 1
814 848 -77.941 0.000 0.3646 0.3340 1
815 820 -13.870 0.000 0.2795 0.1682 1
815 822 -13.870 0.000 0.3384 0.2105 1
815 823 -15.995 0.000 0.3277 0.3647 1
815 824 -15.995 0.000 0.6744 0.6525 1
815 828 -26.016 0.000 0.2936 0.1682 1
815 833 -29.865 0.000 0.3322 0.2074 1
815 835 -29.901 0.000 0.4344 0.4591 1
815 836 -29.901 0.000 0.4797 0.4916 1
815 839 -45.860 0.000 0.2671 0.1316 1
815 840 -52.031 0.000 0.2586 0.1682 1
815 850 -90.032 0.000 0.3440 0.2533 1
815 852 -104.120 0.000 0.2771 0.2342 1
815 853 -104.120 0.000 0.2983 0.2732 1
818 830 -15.995 0.000 0.8971 0.4395 1
818 831 -15.995 0.000 0.8927 0.4395 1
818 842 -49.946 0.000 0.4976 0.3046 1
818 848 -65.941 0.000 0.5246 0.3246 1
819 820 -0.974 0.000 0.4515 0.2070 1
819 832 -16.969 0.000 0.4938 0.3981 1
819 833 -16.969 0.000 0.4513 0.3447 1
819 834 -17.006 0.000 0.3863 0.2268 1
819 835 -17.006 0.000 0.3221 0.2268 1
819 836 -17.006 0.000 0.3027 0.2268 1
819 839 -32.964 0.000 0.4615 0.3447 1
820 821 0.000 0.000 0.9825 0.7259 1
820 822 0.000 0.000 0.9210 0.6158 1
820 824 -2.125 0.000 0.4715 0.1951 1
820 828 -12.146 0.000 0.4171 0.3897 1
820 830 -14.016 0.000 0.9204 0.6031 1
820 831 -14.016 0.000 0.9174 0.5802 1
820 832 -15.995 0.000 0.9559 0.5752 1
820 833 -15.995 0.000 0.9208 0.6141 1
820 834 -16.031 0.000 0.7638 0.4206 1
820 835 -16.031 0.000 0.6183 0.2421 1
820 836 -16.031 0.000 0.5793 0.2257 1
820 839 -31.990 0.000 0.9434 0.5054 1
820 840 -38.161 0.000 0.3101 0.3330 1
820 841 -44.172 0.000 0.5127 0.2858 1
820 849 -63.962 0.000 0.4324 0.2301 1
820 850 -76.162 0.000 0.4192 0.3081 1
820 851 -82.078 0.000 0.4520 0.1700 1
821 822 0.000 0.000 0.9114 0.4868 1
821 830 -14.016 0.000 0.9399 0.7668 1
821 831 -14.016 0.000 0.9368 0.7359 1
821 832 -15.995 0.000 0.9619 0.6149 1
821 833 -15.995 0.000 0.9033 0.4448 1
821 834 -16.031 0.000 0.7767 0.5134 1
821 839 -31.990 0.000 0.9427 0.4909 1
821 848 -63.962 0.000 0.6038 0.3340 1
822 824 -2.125 0.000 0.4574 0.1891 1
822 828 -12.146 0.000 0.5400 0.4432 1
822 830 -14.016 0.000 0.8511 0.4591 1
822 831 -14.016 0.000 0.8703 0.5853 1
822 832 -15.995 0.000 0.9002 0.5170 1
822 833 -15.995 0.000 0.9757 0.8386 1
822 834 -16.031 0.000 0.7413 0.5103 1
822 835 -16.031 0.000 0.6490 0.3798 1
822 836 -16.031 0.000 0.6311 0.4020 1
822 839 -31.990 0.000 0.9009 0.5969 1
822 840 -38.161 0.000 0.4620 0.4456 1
822 841 -44.172 0.000 0.4721 0.1679 1
822 848 -63.962 0.000 0.5655 0.3340 1
822 849 -63.962 0.000 0.4883 0.2826 1
822 850 -76.162 0.000 0.4643 0.2788 1
822 851 -82.078 0.000 0.4346 0.1694 1
822 861 -135.126 0.000 0.3197 0.3981 1
822 870 -364.742 0.000 0.4357 0.2694 1
822 871 -490.639 0.000 0.4353 0.2891 1
823 828 -10.021 0.000 0.3661 0.3718 1
823 837 -15.011 0.000 0.3307 0.3501 1
823 840 -36.036 0.000 0.3452 0.3965 1
823 841 -42.047 0.000 0.4600 0.3722 1
823 850 -74.037 0.000 0.4840 0.4017 1
823 852 -88.125 0.000 0.4952 0.4054 1
823 853 -88.125 0.000 0.4879 0.3797 1
823 854 -104.120 0.000 0.4034 0.3024 1
823 856 -104.120 0.000 0.3498 0.2130 1
823 857 -112.162 0.000 0.3739 0.3240 1
823 858 -120.115 0.000 0.2507 0.2121 1
823 861 -133.001 0.000 0.2814 0.2510 1
823 864 -161.142 0.000 0.4023 0.2843 1
823 865 -161.142 0.000 0.3946 0.2554 1
823 866 -161.142 0.000 0.4372 0.3220 1
823 867 -182.167 0.000 0.4471 0.3159 1
823 868 -182.167 0.000 0.4099 0.2803 1
824 828 -10.021 0.000 0.3253 0.1951 1
824 829 -10.057 0.000 0.3792 0.2711 1
824 833 -13.870 0.000 0.4631 0.1951 1
824 834 -13.906 0.000 0.3773 0.1951 1
824 835 -13.906 0.000 0.4367 0.3574 1
824 836 -13.906 0.000 0.4477 0.4229 1
824 840 -36.036 0.000 0.2636 0.1951 1
824 841 -42.047 0.000 0.3759 0.1951 1
824 850 -74.037 0.000 0.3416 0.1951 1
824 851 -79.953 0.000 0.2752 0.2139 1
824 852 -88.125 0.000 0.2829 0.2278 1
824 853 -88.125 0.000 0.3176 0.2618 1
824 867 -182.167 0.000 0.3393 0.2190 1
824 868 -182.167 0.000 0.3736 0.2950 1
826 827 -0.000 0.000 0.9037 0.7180 1
826 844 -40.068 0.000 0.2828 0.2026 1
828 831 -1.870 0.000 0.3741 0.2966 1
828 833 -3.849 0.000 0.5627 0.5348 1
828 834 -3.886 0.000 0.3334 0.3050 1
828 835 -3.886 0.000 0.3574 0.2421 1
828 836 -3.886 0.000 0.3808 0.2593 1
828 839 -19.844 0.000 0.3947 0.2764 1
828 840 -26.016 0.000 0.8722 0.7979 1
828 841 -32.026 0.000 0.5360 0.4727 1
828 849 -51.816 0.000 0.3160 0.2301 1
828 850 -64.016 0.000 0.5858 0.4498 1
828 861 -122.980 0.000 0.2543 0.1917 1
828 866 -151.121 0.000 0.2530 0.2395 1
828 867 -172.146 0.000 0.4059 0.3532 1
828 868 -172.146 0.000 0.3740 0.2984 1
829 834 -3.849 0.000 0.3370 0.2420 1
829 841 -31.990 0.000 0.3754 0.2265 1
829 852 -78.068 0.000 0.2696 0.1822 1
829 853 -78.068 0.000 0.2833 0.1822 1
829 867 -172.110 0.000 0.3724 0.2265 1
829 868 -172.110 0.000 0.3897 0.2792 1
830 831 0.000 0.000 0.9796 0.7718 1
830 832 -1.979 0.000 0.8938 0.5299 1
830 833 -1.979 0.000 0.8473 0.4448 1
830 834 -2.016 0.000 0.7241 0.5306 1
830 839 -17.974 0.000 0.9009 0.5930 1
830 851 -68.063 0.000 0.4350 0.2862 1
831 832 -1.979 0.000 0.8969 0.5418 1
831 833 -1.979 0.000 0.8624 0.5727 1
831 834 -2.016 0.000 0.7297 0.5337 1
831 835 -2.016 0.000 0.5857 0.2780 1
831 836 -2.016 0.000 0.5520 0.2758 1
831 839 -17.974 0.000 0.8979 0.5813 1
831 840 -24.146 0.000 0.2750 0.2475 1
831 841 -30.156 0.000 0.4521 0.1679 1
831 848 -49.946 0.000 0.5658 0.3340 1
831 850 -62.146 0.000 0.3587 0.1675 1
831 851 -68.063 0.000 0.4242 0.1694 1
832 833 0.000 0.000 0.9143 0.5917 1
832 834 -0.036 0.000 0.7715 0.5222 1
832 835 -0.036 0.000 0.6353 0.3047 1
832 836 -0.036 0.000 0.5971 0.2851 1
832 839 -15.995 0.000 0.9705 0.7644 1
832 841 -28.177 0.000 0.5029 0.2558 1
832 848 -47.967 0.000 0.5927 0.3340 1
832 851 -66.083 0.000 0.4421 0.1561 1
833 834 -0.036 0.000 0.7187 0.4206 1
833 835 -0.036 0.000 0.6186 0.2793 1
833 836 -0.036 0.000 0.6011 0.2992 1
833 839 -15.995 0.000 0.9260 0.7038 1
833 840 -22.166 0.000 0.4847 0.5221 1
833 841 -28.177 0.000 0.5061 0.2858 1
833 849 -47.967 0.000 0.4820 0.2826 1
833 850 -60.167 0.000 0.4940 0.3905 1
833 851 -66.083 0.000 0.4319 0.1804 1
833 861 -119.131 0.000 0.2950 0.3981 1
833 870 -348.747 0.000 0.4477 0.2524 1
833 871 -474.644 0.000 0.4565 0.2737 1
834 835 0.000 0.000 0.8030 0.4361 1
834 836 0.000 0.000 0.7674 0.4064 1
834 839 -15.959 0.000 0.7611 0.5454 1
834 841 -28.140 0.000 0.4156 0.2858 1
834 848 -47.931 0.000 0.4921 0.3340 1
834 850 -60.130 0.000 0.3353 0.2502 1
834 851 -66.047 0.000 0.6995 0.5432 1
835 836 0.000 0.000 0.9664 0.9003 1
835 839 -15.959 0.000 0.6053 0.2674 1
835 840 -22.130 0.000 0.2874 0.2421 1
835 841 -28.140 0.000 0.3611 0.2160 1
835 849 -47.931 0.000 0.3160 0.2165 1
835 850 -60.130 0.000 0.3294 0.2421 1
835 851 -66.047 0.000 0.5882 0.4361 1
835 870 -348.711 0.000 0.2727 0.1337 1
835 871 -474.608 0.000 0.2768 0.1428 1
836 839 -15.959 0.000 0.5706 0.2645 1
836 840 -22.130 0.000 0.3145 0.2593 1
836 841 -28.140 0.000 0.3378 0.1969 1
836 849 -47.931 0.000 0.3017 0.2028 1
836 850 -60.130 0.000 0.3284 0.2593 1
836 851 -66.047 0.000 0.5692 0.4256 1
836 870 -348.711 0.000 0.2578 0.1202 1
836 871 -474.608 0.000 0.2651 0.1356 1
837 844 -32.062 0.000 0.6482 0.4760 1
837 845 -32.062 0.000 0.5684 0.3457 1
837 846 -32.099 0.000 0.6953 0.5326 1
837 847 -34.115 0.000 0.4349 0.3513 1
837 860 -106.135 0.000 0.3902 0.3173 1
837 861 -117.990 0.000 0.2800 0.2456 1
837 862 -122.130 0.000 0.3314 0.2299 1
839 840 -6.171 0.000 0.2894 0.2187 1
839 841 -12.182 0.000 0.4998 0.2558 1
839 848 -31.972 0.000 0.5875 0.3340 1
839 850 -44.172 0.000 0.4058 0.2744 1
839 851 -50.088 0.000 0.4412 0.1665 1
839 870 -332.752 0.000 0.4182 0.1968 1
839 871 -458.649 0.000 0.4284 0.2220 1
840 841 -6.011 0.000 0.4448 0.4163 1
840 849 -25.801 0.000 0.3120 0.2826 1
840 850 -38.000 0.000 0.4942 0.4221 1
840 867 -146.131 0.000 0.3276 0.2332 1
840 868 -146.131 0.000 0.2971 0.1842 1
841 850 -31.990 0.000 0.6483 0.4633 1
841 852 -46.078 0.000 0.3719 0.2434 1
841 853 -46.078 0.000 0.3928 0.2434 1
841 854 -62.073 0.000 0.3501 0.2434 1
841 857 -70.115 0.000 0.3441 0.2808 1
841 865 -119.095 0.000 0.4203 0.3124 1
841 866 -119.095 0.000 0.4646 0.3321 1
841 867 -140.120 0.000 0.5757 0.4181 1
841 868 -140.120 0.000 0.5558 0.3860 1
842 848 -15.995 0.000 0.9418 0.5908 1
843 861 -85.985 0.000 0.7619 0.5951 1
844 845 -0.000 0.000 0.8760 0.7447 1
844 846 -0.037 0.000 0.4261 0.3933 1
844 870 -315.544 0.000 0.2707 0.1650 1
845 846 -0.037 0.000 0.4582 0.3753 1
845 857 -65.088 0.000 0.2815 0.2922 1
845 862 -90.068 0.000 0.2977 0.4121 1
846 847 -2.016 0.000 0.7315 0.6863 1
846 860 -74.036 0.000 0.6365 0.5661 1
846 862 -90.031 0.000 0.5886 0.4545 1
847 852 -39.000 0.000 0.3028 0.3041 1
847 853 -39.000 0.000 0.3392 0.3587 1
847 860 -72.021 0.000 0.8141 0.6644 1
847 862 -88.016 0.000 0.4856 0.3636 1
850 852 -14.088 0.000 0.4737 0.2996 1
850 853 -14.088 0.000 0.4753 0.2996 1
850 854 -30.083 0.000 0.3950 0.2917 1
850 858 -46.078 0.000 0.4121 0.3442 1
850 859 -46.078 0.000 0.3950 0.2077 1
850 861 -58.964 0.000 0.2532 0.2547 1
850 866 -87.105 0.000 0.4179 0.3113 1
850 867 -108.130 0.000 0.5071 0.2771 1
850 868 -108.130 0.000 0.4839 0.2771 1
852 853 0.000 0.000 0.8976 0.8457 1
852 854 -15.995 0.000 0.4853 0.4821 1
852 856 -15.995 0.000 0.3515 0.2912 1
852 857 -24.036 0.000 0.3878 0.3696 1
852 858 -31.990 0.000 0.3937 0.3735 1
852 859 -31.990 0.000 0.3568 0.1926 1
852 864 -73.016 0.000 0.3836 0.3223 1
852 865 -73.016 0.000 0.3962 0.3343 1
852 866 -73.016 0.000 0.4061 0.3705 1
852 867 -94.042 0.000 0.6374 0.5180 1
852 868 -94.042 0.000 0.6153 0.4691 1
853 854 -15.995 0.000 0.5296 0.5163 1
853 856 -15.995 0.000 0.4308 0.3846 1
853 857 -24.036 0.000 0.4592 0.4276 1
853 858 -31.990 0.000 0.4017 0.4045 1
853 859 -31.990 0.000 0.3641 0.2185 1
853 864 -73.016 0.000 0.4197 0.3223 1
853 865 -73.016 0.000 0.4622 0.3669 1
853 866 -73.016 0.000 0.4418 0.3705 1
853 867 -94.042 0.000 0.6467 0.5190 1
853 868 -94.042 0.000 0.6293 0.4691 1
854 856 0.000 0.000 0.8201 0.6507 1
854 857 -8.041 0.000 0.5154 0.4190 1
854 858 -15.995 0.000 0.5931 0.4876 1
854 859 -15.995 0.000 0.6407 0.5107 1
854 860 -17.026 0.000 0.8621 0.7583 1
854 864 -57.021 0.000 0.7543 0.5519 1
854 865 -57.021 0.000 0.8050 0.6406 1
854 866 -57.021 0.000 0.8220 0.6562 1
854 867 -78.047 0.000 0.3466 0.4217 1
854 868 -78.047 0.000 0.3084 0.3793 1
855 858 -15.995 0.000 0.3499 0.1672 1
856 857 -8.041 0.000 0.5797 0.5160 1
856 858 -15.995 0.000 0.4904 0.3725 1
856 859 -15.995 0.000 0.5565 0.4092 1
856 860 -17.026 0.000 0.8035 0.6257 1
856 864 -57.021 0.000 0.6909 0.4543 1
856 865 -57.021 0.000 0.7311 0.5226 1
856 866 -57.021 0.000 0.7238 0.5114 1
856 867 -78.047 0.000 0.2517 0.2316 1
857 858 -7.953 0.000 0.3177 0.2482 1
857 859 -7.953 0.000 0.2996 0.2398 1
857 864 -48.980 0.000 0.4356 0.3207 1
857 865 -48.980 0.000 0.5222 0.3972 1
857 866 -48.980 0.000 0.4991 0.4165 1
857 867 -70.005 0.000 0.4273 0.4417 1
857 868 -70.005 0.000 0.3827 0.3734 1
858 859 0.000 0.000 0.9241 0.7839 1
858 862 -17.026 0.000 0.8038 0.6617 1
858 864 -41.026 0.000 0.3500 0.2476 1
858 865 -41.027 0.000 0.3373 0.2016 1
858 866 -41.027 0.000 0.3957 0.4011 1
859 862 -17.026 0.000 0.8139 0.6440 1
859 864 -41.026 0.000 0.3894 0.3060 1
859 865 -41.027 0.000 0.3582 0.2105 1
859 866 -41.027 0.000 0.4291 0.3220 1
860 861 -11.854 0.000 0.3172 0.2524 1
860 862 -15.995 0.000 0.6486 0.5715 1
860 864 -39.995 0.000 0.3116 0.3723 1
860 865 -39.995 0.000 0.2850 0.4222 1
861 863 -21.915 0.000 0.4107 0.3963 1
864 865 -0.000 0.000 0.8777 0.7251 1
864 866 -0.000 0.000 0.8877 0.7436 1
864 867 -21.026 0.000 0.3923 0.3429 1
864 868 -21.026 0.000 0.3535 0.2977 1
865 866 0.000 0.000 0.8719 0.7049 1
865 867 -21.025 0.000 0.4262 0.4119 1
865 868 -21.025 0.000 0.3951 0.3778 1
866 867 -21.025 0.000 0.4194 0.3915 1
866 868 -21.025 0.000 0.3806 0.3581 1
867 868 0.000 0.000 0.9347 0.8212 1
867 869 -14.016 0.000 0.2976 0.2889 1
868 869 -14.016 0.000 0.3484 0.3498 1
870 871 -125.897 0.000 0.8364 0.7668 1
nf_output/networking/pairs_with_components.tsv 0000644 0000000 0000000 00000034140 14701257470 021153 0 ustar root root CLUSTERID1 CLUSTERID2 ComponentIndex Cosine DeltaMZ
163 289 2 0.7042 0.0
189 289 2 0.6878 0.0
163 189 2 0.7744 0.0
408 409 4 0.9376 -1.007
408 412 4 0.8055 -233.128
408 642 4 0.9538 41.003
409 412 4 0.8498 -232.121
412 642 4 0.8094 274.132
233 409 4 0.8822 -18.011
409 642 4 0.9415 42.011
540 589 6 0.908 -39.022
589 631 6 0.6815 39.011
570 631 6 0.3344 -79.052
540 631 6 0.68 -0.011
631 634 6 0.6997 -258.096
2 107 7 0.4957 78.139
2 791 7 0.755 -10.855
2 798 7 0.8043 -24.871
2 826 7 0.8737 -80.933
2 827 7 0.915 -80.933
782 791 7 0.8842 -28.031
791 798 7 0.973 -14.016
791 826 7 0.9437 -70.078
791 827 7 0.8105 -70.078
107 816 7 0.7853 -136.995
782 826 7 0.7908 -98.109
798 826 7 0.9587 -56.062
826 827 7 0.9037 -0.0
782 798 7 0.8596 -42.047
798 827 7 0.8599 -56.063
782 816 7 0.2973 -76.031
98 99 8 0.6974 18.011
98 113 8 0.7722 315.099
98 230 8 0.7232 354.147
98 619 8 0.7377 351.099
98 637 8 0.7747 336.136
304 305 8 0.8025 18.011
304 482 8 0.6586 180.224
114 151 8 0.6988 23.015
492 493 8 0.669 18.011
230 619 8 0.8882 -3.047
417 619 8 0.8311 -30.011
619 637 8 0.8934 -14.963
492 610 8 0.7467 2.016
610 698 8 0.7161 166.048
332 486 8 0.7972 0.06
486 599 8 0.8602 -1.007
415 483 8 0.9399 0.984
482 483 8 0.7483 18.011
332 567 8 0.6897 -4.94
112 113 8 0.6984 -1.007
113 114 8 0.7954 18.011
230 698 8 0.6796 -42.01
332 599 8 0.6892 -0.948
417 599 8 0.7373 -16.943
113 482 8 0.707 84.036
113 230 8 0.7919 39.047
492 496 8 0.7696 -374.121
383 555 9 0.4735 90.011
97 353 10 0.6477 -88.031
351 353 10 0.7583 17.004
352 353 10 0.8482 18.011
9 670 10 0.5929 -306.186
665 670 10 0.7977 -302.152
666 670 10 0.9128 -320.163
55 586 10 0.9925 0.0
59 586 10 0.8256 -2.016
586 731 10 0.997 0.0
58 97 10 0.8483 -152.011
68 97 10 0.8414 -15.995
97 352 10 0.7817 -106.042
97 390 10 0.8397 152.011
702 715 10 0.6901 -162.053
59 587 10 0.7622 15.995
91 587 10 0.5842 52.068
59 68 10 0.7075 -154.027
90 91 10 0.8628 -1.007
351 352 10 0.825 -1.007
55 390 10 0.7994 -15.995
58 390 10 0.9884 0.0
390 702 10 0.872 31.99
390 731 10 0.8119 15.995
55 59 10 0.8166 2.016
59 731 10 0.8111 -2.016
55 731 10 0.9912 0.0
58 731 10 0.8155 15.995
9 666 10 0.7853 13.977
665 666 10 0.8156 18.011
666 702 10 0.6313 10.057
9 665 10 0.684 -4.034
9 702 10 0.5291 24.034
58 702 10 0.8764 31.99
55 58 10 0.8032 -15.995
192 267 11 0.596 66.047
267 268 11 0.9056 -1.007
53 258 11 0.8257 15.995
56 258 11 0.8257 15.994
258 597 11 0.6821 13.982
258 672 11 0.9026 -44.028
310 358 11 0.7361 67.054
358 359 11 0.9253 -1.007
358 620 11 0.6128 11.941
358 661 11 0.7404 -106.005
359 662 11 0.7945 -106.005
656 662 11 0.7968 -82.005
661 662 11 0.9261 -1.007
192 193 11 0.9726 -1.007
192 851 11 0.8427 -177.039
131 391 11 0.6656 0.0
682 683 11 0.6303 18.011
129 656 11 0.5908 30.011
359 656 11 0.8614 -24.0
193 851 11 0.8628 -176.032
128 129 11 0.7685 -1.007
310 569 11 0.7417 76.031
569 597 11 0.6012 -90.045
53 56 11 1.0 0.001
53 391 11 0.6839 2.016
53 672 11 0.8631 -28.033
56 391 11 0.6839 2.015
56 672 11 0.8631 -28.034
268 391 11 0.6083 32.026
364 391 11 0.608 15.995
359 683 11 0.6122 -13.031
193 268 11 0.6392 66.047
310 359 11 0.7448 66.047
756 783 12 0.7691 -60.021
761 783 12 0.7172 -43.99
783 786 12 0.9423 -14.011
756 785 12 0.7155 -72.021
768 785 12 0.7904 -39.995
765 777 12 0.7492 -19.969
753 777 12 0.749 -62.016
756 777 12 0.8682 -48.036
299 760 12 0.8529 211.073
300 760 12 0.8697 193.062
759 760 12 0.9649 0.0
760 787 12 0.8629 -60.021
760 844 12 0.8518 -182.167
761 768 12 0.882 -15.995
768 769 12 0.9303 -0.0
768 786 12 0.7895 -42.006
768 787 12 0.8738 -42.011
299 300 12 0.939 18.011
300 759 12 0.8138 193.062
786 787 12 0.897 -0.004
756 767 12 0.7374 -31.99
766 767 12 0.6891 -0.01
759 787 12 0.8638 -60.021
781 787 12 0.8643 -16.031
759 844 12 0.8032 -182.167
844 845 12 0.876 -0.0
750 761 12 0.8013 -62.015
761 769 12 0.8082 -15.995
759 769 12 0.7968 -18.011
16 510 13 0.3668 -71.037
510 511 13 0.8634 18.011
510 512 13 0.6813 -21.982
16 511 13 0.7555 -53.026
38 39 14 0.536 18.011
38 41 14 0.4735 36.021
38 117 14 0.4474 2.016
39 119 14 0.5609 2.015
41 119 14 0.604 -15.995
117 119 14 0.6117 18.01
119 245 14 0.5093 15.995
635 867 14 0.9243 176.032
852 867 14 0.6374 -94.042
853 867 14 0.6467 -94.042
867 868 14 0.9347 0.0
298 398 14 0.5943 -11.928
398 401 14 0.9094 -450.277
244 245 14 0.562 18.011
823 852 14 0.4952 -88.125
852 853 14 0.8976 0.0
39 869 14 0.4559 -190.048
853 868 14 0.6293 -94.042
117 276 14 0.6654 -470.164
276 678 14 0.8127 -2.016
41 869 14 0.4718 -208.058
41 298 14 0.4454 13.98
244 298 14 0.4537 31.99
811 823 14 0.492 -18.011
244 635 14 0.4515 -352.064
635 678 14 0.622 -136.11
635 868 14 0.9635 176.032
41 678 14 0.5581 -506.185
678 868 14 0.6236 312.142
24 559 16 0.522 -1.981
31 559 16 0.6626 -15.995
559 602 16 0.507 -27.024
559 603 16 0.6599 -28.031
24 603 16 0.6781 -30.012
602 603 16 0.7224 -1.007
24 31 16 0.8008 14.014
24 446 16 0.6321 14.014
446 582 16 0.6971 0.0
24 582 16 0.7863 14.014
434 582 16 0.5619 -37.99
219 734 17 0.7241 0.984
220 734 17 0.5937 -17.027
733 734 17 0.9463 -1.007
734 735 17 0.7395 18.011
219 220 17 0.6027 18.011
219 733 17 0.6258 1.991
220 733 17 0.458 -16.02
220 735 17 0.5538 0.984
733 735 17 0.4529 17.004
556 772 18 0.6503 -176.032
552 556 18 0.7218 15.997
828 840 19 0.8722 -26.016
828 850 19 0.5858 -64.016
840 850 19 0.4942 -38.0
841 850 19 0.6483 -31.99
22 279 20 0.6553 0.0
35 526 22 0.889 0.0
156 159 23 0.902 -305.199
156 185 23 0.9653 -2.016
156 188 23 0.8434 -309.23
185 188 23 0.9111 -307.215
186 188 23 0.3109 21.982
159 185 23 0.8598 303.183
8 454 24 0.5993 -163.049
454 509 24 0.6778 133.053
454 522 24 0.6851 -29.0
509 521 24 0.8215 -180.063
521 522 24 0.8675 18.011
521 613 24 0.8249 -162.053
521 614 24 0.8259 -144.042
509 613 24 0.8217 -342.116
522 613 24 0.9091 -180.064
613 614 24 0.9253 18.011
509 614 24 0.8635 -324.105
522 614 24 0.9341 -162.053
8 645 24 0.828 -45.97
645 654 24 0.9187 -124.016
645 736 24 0.825 -105.035
509 522 24 0.9009 -162.052
20 109 25 0.6565 0.981
20 203 25 0.8048 -1.01
20 337 25 0.7235 -13.035
109 337 25 0.5662 -14.016
203 337 25 0.6399 -12.024
109 203 25 0.6232 -1.991
531 532 26 0.7849 18.011
531 535 26 0.8366 36.021
532 535 26 0.8066 18.01
846 847 27 0.7315 -2.016
847 860 27 0.8141 -72.021
854 856 27 0.8201 0.0
856 860 27 0.8035 -17.026
856 864 27 0.6909 -57.021
856 865 27 0.7311 -57.021
856 866 27 0.7238 -57.021
854 866 27 0.822 -57.021
864 866 27 0.8877 -0.0
865 866 27 0.8719 0.0
854 864 27 0.7543 -57.021
864 865 27 0.8777 -0.0
837 846 27 0.6953 -32.099
854 860 27 0.8621 -17.026
854 865 27 0.805 -57.021
208 566 29 0.7539 -33.982
566 600 29 0.6345 124.029
424 425 29 0.7587 18.011
425 428 29 0.6291 18.01
424 600 29 0.6352 89.012
179 209 29 0.5854 4.031
208 209 29 0.8945 18.011
581 600 29 0.6259 17.027
208 600 29 0.6489 90.048
324 329 30 0.8843 -162.053
329 578 30 0.8501 1.979
326 565 30 0.768 -15.995
563 565 30 0.7024 -21.982
324 563 30 0.9154 -15.995
334 341 32 0.9183 -1.007
340 341 32 0.9183 -1.007
334 340 32 1.0 -0.0
721 738 33 0.8118 0.0
136 137 35 0.9568 -1.007
420 422 36 0.6848 -21.982
421 422 36 0.5734 177.046
421 423 36 0.5912 21.982
222 223 37 0.6422 18.011
222 225 37 0.637 36.021
222 745 37 0.5495 -42.011
365 369 38 0.8533 -15.995
495 611 39 0.8466 -15.995
523 611 39 0.5588 114.053
495 523 39 0.5788 -130.048
523 615 39 0.5605 -162.053
92 167 41 0.7593 -14.016
167 168 41 0.9702 -1.007
167 169 41 0.6972 17.004
77 168 41 0.8327 -14.018
92 168 41 0.6391 -15.023
93 168 41 0.8327 -14.016
168 169 41 0.6666 18.011
94 169 41 0.595 -14.016
77 92 41 0.8221 1.005
92 93 41 0.8221 -1.007
92 355 41 0.5571 -329.144
77 93 41 1.0 -0.002
93 94 41 0.8011 18.011
77 94 41 0.8011 18.009
271 718 42 0.8698 1.979
718 719 42 0.9739 -1.007
15 312 44 0.5769 3.01
311 315 44 0.3194 -286.144
312 315 44 0.7042 -285.137
311 312 44 0.9876 -1.007
43 79 45 0.5692 -0.984
44 47 45 0.6606 -205.059
43 44 45 0.4599 -1.007
12 502 46 0.983 -0.0
303 502 46 0.9392 0.0
502 508 46 1.0 0.0
12 303 46 0.9155 -0.0
12 442 46 0.6868 0.986
12 508 46 0.983 0.0
303 442 46 0.6684 0.986
303 508 46 0.9392 0.0
516 520 47 0.9063 -15.974
518 520 47 0.6701 -37.956
514 518 47 0.8369 -247.144
515 518 47 0.8402 -246.137
516 518 47 0.7139 21.982
516 517 47 0.6465 246.137
514 515 47 0.9912 -1.007
120 164 49 0.8592 161.024
121 164 49 0.9434 162.032
122 164 49 0.9099 144.021
164 190 49 0.8762 0.0
164 290 49 0.9486 0.0
120 121 49 0.8724 -1.007
121 122 49 0.924 18.011
121 190 49 0.8308 162.032
121 290 49 0.8906 162.032
120 122 49 0.8343 17.004
122 190 49 0.8038 144.021
122 290 49 0.862 144.021
120 290 49 0.7948 161.024
190 290 49 0.8911 0.0
120 190 49 0.7412 161.024
215 363 50 0.7713 14.016
50 732 50 0.8358 15.995
61 732 50 0.8358 15.995
180 732 50 0.9235 -1.007
181 732 50 0.9329 0.0
658 732 50 0.5929 118.006
49 50 50 0.9796 -1.007
50 61 50 1.0 0.0
50 181 50 0.8257 15.995
50 363 50 0.606 -14.988
308 435 50 0.8349 9.984
308 658 50 0.6849 -224.048
61 181 50 0.8257 15.995
180 181 50 0.9229 -1.007
61 363 50 0.606 -14.988
180 343 50 0.6324 48.0
343 344 50 0.8782 -1.007
49 180 50 0.8717 15.995
49 61 50 0.9796 -1.007
789 870 51 0.4706 -432.685
870 871 51 0.8364 -125.897
774 789 51 0.6404 -41.027
779 789 51 0.4302 -26.016
773 789 51 0.6709 -42.011
277 679 52 0.8618 15.995
752 771 53 0.9448 -53.063
771 822 53 0.9502 -109.953
771 833 53 0.9374 -125.948
561 807 53 0.9859 -13.979
801 807 53 0.9846 -15.995
197 272 53 0.9593 -31.99
272 673 53 0.9833 15.995
272 820 53 0.9782 -13.979
272 821 53 0.984 -13.979
328 822 53 0.9838 15.995
802 822 53 0.9544 -31.99
808 822 53 0.9664 -15.995
822 833 53 0.9757 -15.995
197 803 53 0.9792 -13.979
792 803 53 0.9777 -26.016
803 806 53 0.9866 -15.995
803 809 53 0.9834 -15.995
803 810 53 0.9848 -15.995
197 801 53 0.9865 -13.979
328 833 53 0.9753 0.0
802 833 53 0.9437 -47.985
808 833 53 0.9433 -31.99
139 820 53 0.9815 -15.995
820 821 53 0.9825 0.0
139 810 53 0.9854 0.0
673 810 53 0.9927 -13.979
806 810 53 0.9858 0.0
809 810 53 0.9872 0.0
328 802 53 0.9366 47.985
802 808 53 0.9779 -15.995
758 808 53 0.9248 -118.99
139 673 53 0.984 13.979
673 809 53 0.9907 -13.979
806 809 53 0.9835 0.0
809 821 53 0.9825 -15.995
197 561 53 0.98 -15.995
328 808 53 0.9462 31.99
752 792 53 0.9771 -105.01
806 821 53 0.9851 -15.995
752 764 53 0.8857 -39.084
752 770 53 0.9713 -53.015
673 806 53 0.9892 -13.979
259 260 54 0.9601 -1.007
260 261 54 0.8418 18.011
260 264 54 0.794 -290.09
259 264 54 0.7793 -291.098
259 261 54 0.8278 17.004
274 741 56 0.2594 -44.026
82 83 57 0.7324 18.011
83 86 57 0.7139 18.01
83 87 57 0.6475 -282.147
82 87 57 0.8954 -264.136
70 576 58 0.6945 0.0
252 576 58 0.6127 30.011
330 576 58 0.5723 29.974
377 576 58 0.5056 15.995
405 576 58 0.4678 30.011
70 330 58 0.4556 -29.974
252 330 58 0.7749 0.036
330 405 58 0.6078 -0.036
330 655 58 0.6201 146.058
70 252 58 0.5225 -30.011
252 377 58 0.5188 14.016
252 405 58 0.6521 0.0
70 377 58 0.5337 -15.995
70 405 58 0.5017 -30.011
377 405 58 0.5055 -14.016
348 349 60 0.6705 -1.007
419 525 61 0.709 0.007
78 550 62 0.7063 12.001
550 690 62 0.7091 -41.975
690 705 62 0.6326 -169.053
593 596 64 0.9492 21.982
709 710 65 0.4788 372.121
249 250 66 0.8092 -1.007
249 404 66 0.649 -1.007
249 835 66 0.706 131.071
249 836 66 0.6935 131.071
376 404 66 0.6596 -14.016
69 250 66 0.6966 -30.011
250 376 66 0.7025 14.016
250 575 66 0.6809 30.011
813 834 66 0.8622 -30.011
813 835 66 0.874 -30.011
813 836 66 0.8654 -30.011
69 376 66 0.9174 -15.995
69 575 66 0.8784 0.0
376 575 66 0.9309 15.995
834 835 66 0.803 0.0
835 836 66 0.9664 0.0
292 294 67 0.8613 -21.982
292 707 67 0.9673 30.011
293 294 67 0.5115 402.131
762 838 68 0.7585 -149.919
469 471 69 0.7 -21.982
80 242 70 0.6139 -53.975
10 485 72 0.7466 0.0
10 601 72 0.6276 29.953
485 601 72 0.5422 29.953
751 755 73 0.8627 -24.0
62 63 74 0.8906 -1.007
488 491 75 0.7468 -257.103
489 491 75 0.8125 21.982
490 491 75 0.4416 -235.121
488 489 75 0.4472 -279.085
488 490 75 0.6282 -21.982
489 490 75 0.7249 257.103
319 562 76 0.8575 -31.99
319 590 76 0.7908 -5.974
562 590 76 0.724 26.016
227 309 77 0.7367 -81.01
143 418 78 0.5567 329.063
604 605 79 0.7228 18.011
604 608 79 0.6301 36.021
73 75 81 0.9819 21.982
123 166 82 0.641 162.032
29 460 83 0.9993 0.0
176 460 83 0.5505 0.112
29 176 83 0.5382 -0.112
134 135 84 0.9857 -1.007
438 439 86 0.6834 -1.007
748 749 87 0.8003 -14.016
287 288 88 0.7866 -31.99
288 389 88 0.9041 15.995
288 704 88 0.8369 15.995
285 287 88 0.5983 -15.995
286 287 88 0.7457 -1.007
287 389 88 0.8633 -15.995
287 704 88 0.8319 -15.995
388 389 88 0.7704 -1.007
389 703 88 0.6892 1.007
389 704 88 0.8088 0.0
388 704 88 0.6829 -1.007
703 704 88 0.7115 -1.007
284 286 88 0.6934 -15.995
286 388 88 0.7115 -15.995
286 703 88 0.6424 -15.995
858 859 89 0.9241 0.0
859 862 89 0.8139 -17.026
858 862 89 0.8038 -17.026
6 451 90 0.7351 0.061
451 557 90 0.715 -0.063
6 557 90 0.7931 -0.002
19 26 94 0.3877 -151.068
19 149 94 0.9957 -0.001
19 507 94 0.5207 -0.057
21 416 94 0.5824 41.953
21 507 94 0.5513 -0.057
149 507 94 0.5216 -0.056
416 507 94 0.6027 -42.011
26 149 94 0.3937 151.067
240 825 95 0.5115 -194.043
54 57 98 1.0 -0.001
211 553 102 0.5978 120.021
380 381 102 0.6987 18.011
380 553 102 0.5823 90.011
524 553 102 0.5195 -10.038
524 625 102 0.806 -36.915
832 839 105 0.9705 -15.995
204 205 106 0.7414 -1.007
115 116 106 0.6702 -1.007
115 204 106 0.5858 31.99
754 757 108 0.7455 -11.005
757 815 108 0.6162 -128.12
793 794 108 0.9184 0.0
794 795 108 0.9231 0.0
794 796 108 0.9055 0.0
815 824 108 0.6744 -15.995
754 796 108 0.7318 -95.026
793 795 108 0.9932 0.0
793 796 108 0.8982 0.0
795 796 108 0.8974 0.0
132 133 109 0.7893 -253.146
28 414 110 0.6854 0.0
414 616 110 0.7505 0.0
28 616 110 0.7334 0.0
150 177 112 0.7615 0.001
152 153 115 0.9467 -1.007
152 726 115 0.8245 15.995
726 727 115 0.9022 -1.007
153 727 115 0.7273 15.995
830 831 118 0.9796 0.0
138 848 119 0.921 -80.964
842 848 119 0.9418 -15.995
528 529 120 0.6557 18.011
775 780 124 0.7867 -14.016
472 797 125 0.5214 51.043
472 476 125 0.2723 -2.015
473 476 125 0.2738 -229.088
474 476 125 0.7742 21.982
474 475 125 0.3324 229.088
649 650 127 0.8105 18.011
45 67 128 1.0 0.003
800 861 129 0.9403 -176.032
843 861 129 0.7619 -85.985
800 843 129 0.7853 -90.047
800 805 129 0.9412 -14.016
127 360 130 0.7308 0.0
71 378 131 0.4233 -15.995
696 697 132 0.707 -1.007
681 692 133 1.0 0.001
331 347 135 1.0 0.0
346 347 135 0.7672 -68.063
331 346 135 0.7672 68.063
386 387 137 0.5218 -1.007
106 432 139 0.4894 -0.921
462 464 143 0.983 21.982
629 784 147 0.6546 -159.034
392 393 156 0.9466 -1.007
140 141 157 0.4612 446.085
430 695 168 0.5526 24.021
nf_output/networking/components/ 0000755 0000000 0000000 00000000000 14701261011 016144 5 ustar root root nf_output/networking/components/component_20.graphml 0000644 0000000 0000000 00000007422 14701261011 022030 0 ustar root root
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
152.047
0.0
0.0
0
20
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
152.047
0.0
0.0
0
20
Methylparaben
COC(=O)C1=CC=C(O)C=C1
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0
0.6553
0
22
279
20
nf_output/networking/components/component_24.graphml 0000644 0000000 0000000 00000040014 14701261011 022026 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
458.166
0.0
0.0
0
24
Amygdalin
OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.165
0.0
0.0
0
24
Maltotriose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Disaccharides|Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
325.113
0.0
0.0
0
24
Levoglucosan
[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
nan
nan
nan
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
341.087
0.0
0.0
0
24
Aesculin
OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
Phenylpropanoids and polyketides
Coumarins and derivatives
Coumarin glycosides
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
465.103
0.0
0.0
0
24
Quercetin 3-galactoside
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
649.218
0.0
0.0
0
24
Maltotetraose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
667.229
0.0
0.0
0
24
Maltotetraose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
446.121
0.0
0.0
0
24
Trifolirhizin
OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
Phenylpropanoids and polyketides
Isoflavonoids
Furanoisoflavonoids
Isoflavonoids
Pterocarpan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
505.176
0.0
0.0
0
24
Maltotriose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Disaccharides|Polysaccharides
Carbohydrates
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
295.117
0.0
0.0
0
24
-163.049
-163
0.5993
0
454
8
24
133.053
133
0.6778
0
454
509
24
-29.0
-29
0.6851
0
454
522
24
18.011
18
0.8675
0
521
522
24
-162.053
-162
0.9341
0
614
522
24
-180.064
-180
0.9091
0
522
613
24
-162.052
-162
0.9009
0
522
509
24
-180.063
-180
0.8215
0
521
509
24
-324.105
-324
0.8635
0
614
509
24
-342.116
-342
0.8217
0
509
613
24
-45.97
-45
0.828
0
645
8
24
-124.016
-124
0.9187
0
645
654
24
-105.035
-105
0.825
0
645
736
24
-144.042
-144
0.8259
0
521
614
24
18.011
18
0.9253
0
614
613
24
-162.053
-162
0.8249
0
521
613
24
nf_output/networking/components/component_62.graphml 0000644 0000000 0000000 00000014745 14701261011 022044 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.039
0.0
0.0
0
62
Syringic acid
COC1=CC(=CC(OC)=C1O)C(O)=O
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
133.065
0.0
0.0
0
62
1,3,5-Trimethoxybenzene
COC1=CC(OC)=CC(OC)=C1
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
Benzenoids
Phenol ethers
Anisoles
Phloroglucinols
Acyl phloroglucinols
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
121.064
0.0
0.0
0
62
Tyrosol
OCCC1=CC=C(O)C=C1
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
Benzenoids
Phenols
Tyrosols and derivatives
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
332.092
0.0
0.0
0
62
Sanguinarine
C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1
InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
Alkaloids and derivatives
Benzophenanthridine alkaloids
Quaternary benzophenanthridine alkaloids
nan
nan
nan
-169.053
-169
0.6326
0
705
690
62
-41.975
-41
0.7091
0
550
690
62
12.001
12
0.7063
0
78
550
62
nf_output/networking/components/component_66.graphml 0000644 0000000 0000000 00000042222 14701261011 022037 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
610.19
0.0
0.0
0
66
Hesperetin 7-neohesperidoside
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.197
0.0
0.0
0
66
Hesperetin 7-neohesperidoside
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.118
0.0
0.0
0
66
rac-Hesperetin 3 -O-Beta-D-Glucuronide (Mixture of Diastereomers)
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.197
0.0
0.0
0
66
Hesperidine
COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
449.108
0.0
0.0
0
66
naringenin 4'-O-b-D-glucuronide
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
581.186
0.0
0.0
0
66
Narirutin
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.118
0.0
0.0
0
66
rac-Hesperetin 7-O-beta-D-Glucuronide
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t14-,17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
597.181
0.0
0.0
0
66
Eriocitrin
[H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
Benzenoids
Naphthalenes
Phenylnaphthalenes
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
581.186
0.0
0.0
0
66
Naringin
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.118
0.0
0.0
0
66
Hesperetin 3 -O-Beta-D-Glucuronide
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
-1.007
-1
0.8092
0
249
250
66
-1.007
-1
0.649
0
249
404
66
131.071
131
0.706
0
249
835
66
131.071
131
0.6935
0
249
836
66
14.016
14
0.7025
0
376
250
66
-30.011
-30
0.6966
0
69
250
66
30.011
30
0.6809
0
575
250
66
0.0
0
0.9664
0
836
835
66
0.0
0
0.803
0
834
835
66
-30.011
-30
0.874
0
813
835
66
-14.016
-14
0.6596
0
376
404
66
-30.011
-30
0.8654
0
836
813
66
-30.011
-30
0.8622
0
834
813
66
-15.995
-15
0.9174
0
376
69
66
0.0
0
0.8784
0
69
575
66
15.995
15
0.9309
0
376
575
66
nf_output/networking/components/component_120.graphml 0000644 0000000 0000000 00000010507 14701261011 022107 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
162.021
0.0
0.0
0
120
S-Carboxymethyl-L-cysteine
NC(CSCC(O)=O)C(O)=O
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
180.033
0.0
0.0
0
120
S-Carboxymethyl-L-cysteine
NC(CSCC(O)=O)C(O)=O
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
18.011
18
0.6557
0
529
528
120
nf_output/networking/components/component_49.graphml 0000644 0000000 0000000 00000031220 14701261011 022034 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.102
0.0
0.0
0
49
Chlorogenic acid
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
517.134
0.0
0.0
0
49
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
499.123
0.0
0.0
0
49
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.102
0.0
0.0
0
49
Cryptochlorogenic acid
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.102
0.0
0.0
0
49
Neochlorogenic acid
OC1CC(O)(CC(OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)C1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
516.127
0.0
0.0
0
49
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
0
0.9486
0
290
164
49
0.0
0
0.8762
0
190
164
49
161.024
161
0.8592
0
120
164
49
144.021
144
0.9099
0
122
164
49
162.032
162
0.9434
0
121
164
49
162.032
162
0.8906
0
290
121
49
162.032
162
0.8308
0
190
121
49
-1.007
-1
0.8724
0
120
121
49
18.011
18
0.924
0
122
121
49
144.021
144
0.862
0
290
122
49
144.021
144
0.8038
0
190
122
49
17.004
17
0.8343
0
120
122
49
0.0
0
0.8911
0
290
190
49
161.024
161
0.7412
0
190
120
49
161.024
161
0.7948
0
290
120
49
nf_output/networking/components/component_124.graphml 0000644 0000000 0000000 00000011252 14701261011 022111 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
371.097
0.0
0.0
0
124
Isoferulic Acid 3-O-beta-D-Glucuronide
COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
357.082
0.0
0.0
0
124
Caffeic Acid 3-beta-D-Glucuronide
C1=CC(=C(C=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
-14.016
-14
0.7867
0
775
780
124
nf_output/networking/components/component_45.graphml 0000644 0000000 0000000 00000014474 14701261011 022044 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
411.126
0.0
0.0
0
45
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
206.044
0.0
0.0
0
45
(R)-lipoic acid
OC(=O)CCCC[C@@H]1CCSS1
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
Organoheterocyclic compounds
Dithiolanes
Lipoic acids and derivatives
Fatty Acids and Conjugates
Thia fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
205.06
0.0
0.0
0
45
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
206.067
0.0
0.0
0
45
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
-205.059
-205
0.6606
0
47
44
45
-0.984
0
0.5692
0
43
79
45
-1.007
-1
0.4599
0
43
44
45
nf_output/networking/components/component_128.graphml 0000644 0000000 0000000 00000010513 14701261011 022114 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.105
0.0
0.0
0
128
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.108
0.0
0.0
0
128
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.003
0
1.0
0
45
67
128
nf_output/networking/components/component_41.graphml 0000644 0000000 0000000 00000033400 14701261011 022026 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
372.157
0.0
0.0
0
41
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.153
0.0
0.0
0
41
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
358.142
0.0
0.0
0
41
(-)-Matairesinol
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
359.149
0.0
0.0
0
41
(-)-Matairesinol
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
359.147
0.0
0.0
0
41
1,3,5-Trimethoxybenzene
COC1=CC(OC)=CC(OC)=C1
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
Benzenoids
Phenol ethers
Anisoles
Phloroglucinols
Acyl phloroglucinols
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.165
0.0
0.0
0
41
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
341.138
0.0
0.0
0
41
(-)-Matairesinol
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
687.286
0.0
0.0
0
41
Secoisolariciresinol diglucoside
COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3
nan
nan
nan
Lignans
Arylnaphthalene and aryltetralin lignans|Dibenzylbutane lignans
Shikimates and Phenylpropanoids
17.004
17
0.6972
0
169
167
41
-1.007
-1
0.9702
0
168
167
41
-14.016
-14
0.7593
0
92
167
41
-14.016
-14
0.595
0
94
169
41
18.011
18
0.6666
0
169
168
41
1.005
1
0.8221
0
77
92
41
-1.007
-1
0.8221
0
93
92
41
-329.144
-329
0.5571
0
355
92
41
-15.023
-15
0.6391
0
168
92
41
-0.002
0
1.0
0
77
93
41
-14.016
-14
0.8327
0
93
168
41
18.011
18
0.8011
0
93
94
41
-14.018
-14
0.8327
0
77
168
41
18.009
18
0.8011
0
77
94
41
nf_output/networking/components/component_77.graphml 0000644 0000000 0000000 00000010326 14701261011 022041 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
147.068
0.0
0.0
0
77
Indole-3-carbinol
OCC1=CNC2=CC=CC=C12
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
228.079
0.0
0.0
0
77
Resveratrol
OC1=CC=C(\\C=C\\C2=CC(O)=CC(O)=C2)C=C1
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
nan
nan
nan
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
-81.01
-81
0.7367
0
309
227
77
nf_output/networking/components/component_87.graphml 0000644 0000000 0000000 00000010602 14701261011 022037 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
245.063
0.0
0.0
0
87
Ethyl glucuronide
CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
259.079
0.0
0.0
0
87
Propyl Beta-D-Glucuronide
CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI=1S/C9H16O7/c1-2-3-15-9-6(12)4(10)5(11)7(16-9)8(13)14/h4-7,9-12H,2-3H2,1H3,(H,13,14)/t4-,5-,6+,7-,9+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
-14.016
-14
0.8003
0
749
748
87
nf_output/networking/components/component_83.graphml 0000644 0000000 0000000 00000013102 14701261011 022031 0 ustar root root
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
171.026
0.0
0.0
0
83
Citramalic acid
CC(O)(CC(O)=O)C(O)=O
InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
171.138
0.0
0.0
0
83
delta-Decalactone
CCCCCC1CCCC(=O)O1
InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
Organoheterocyclic compounds
Lactones
Delta valerolactones
Fatty esters
Lactones
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
171.026
0.0
0.0
0
83
Citramalic acid
CC(O)(CC(O)=O)C(O)=O
InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
-0.112
0
0.5382
0
176
29
83
0.0
0
0.9993
0
29
460
83
0.112
0
0.5505
0
176
460
83
nf_output/networking/components/component_73.graphml 0000644 0000000 0000000 00000010735 14701261011 022041 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
286.092
0.0
0.0
0
73
2-Aminophenyl Beta-D-Glucuronide
C1=CC=C(C(=C1)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C12H15NO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
310.092
0.0
0.0
0
73
Indoxyl glucuronide
C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
-24.0
-24
0.8627
0
755
751
73
nf_output/networking/components/component_112.graphml 0000644 0000000 0000000 00000010321 14701261011 022102 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
153.127
0.0
0.0
0
112
delta-Decalactone
CCCCCC1CCCC(=O)O1
InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
Organoheterocyclic compounds
Lactones
Delta valerolactones
Fatty esters
Lactones
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
153.127
0.0
0.0
0
112
Camphor
[H][C@@]12CC[C@@](C)(C(=O)C1)C2(C)C
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
Camphane monoterpenoids
Terpenoids
0.001
0
0.7615
0
177
150
112
nf_output/networking/components/component_50.graphml 0000644 0000000 0000000 00000044712 14701261011 022036 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
50
(+)-Catechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
149.023
0.0
0.0
0
50
Phthalic acid
OC(=O)C1=CC=CC=C1C(O)=O
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
254.058
0.0
0.0
0
50
Daidzein
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
50
Genistein
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
139.039
0.0
0.0
0
50
3,4-Dihydroxybenzaldehyde
OC1=CC=C(C=O)C=C1O
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
50
Daidzein
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
300.063
0.0
0.0
0
50
Diosmetin
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
206.058
0.0
0.0
0
50
Scoparone
COC1=C(OC)C=C2C=CC(=O)OC2=C1
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
nan
nan
nan
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
50
Genistein
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
207.065
0.0
0.0
0
50
Scoparone
COC1=C(OC)C=C2C=CC(=O)OC2=C1
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
nan
nan
nan
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.071
0.0
0.0
0
50
Angelicin
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
270.053
0.0
0.0
0
50
Genistein
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
286.048
0.0
0.0
0
50
Luteolin
OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
118.006
118
0.5929
0
658
732
50
15.995
15
0.8358
0
61
732
50
0.0
0
0.9329
0
181
732
50
15.995
15
0.8358
0
50
732
50
-1.007
-1
0.9235
0
180
732
50
-224.048
-224
0.6849
0
658
308
50
9.984
9
0.8349
0
308
435
50
-1.007
-1
0.9229
0
181
180
50
15.995
15
0.8717
0
49
180
50
48.0
48
0.6324
0
343
180
50
0.0
0
1.0
0
61
50
50
15.995
15
0.8257
0
61
181
50
-14.988
-14
0.606
0
61
363
50
-1.007
-1
0.9796
0
61
49
50
15.995
15
0.8257
0
181
50
50
14.016
14
0.7713
0
363
215
50
-1.007
-1
0.8782
0
344
343
50
-14.988
-14
0.606
0
363
50
50
-1.007
-1
0.9796
0
49
50
50
nf_output/networking/components/component_139.graphml 0000644 0000000 0000000 00000010441 14701261011 022116 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
156.069
0.0
0.0
0
139
3-Indoleacetonitrile
N#CCC1=CNC2=C1C=CC=C2
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Small peptides
Aminoacids
Amino acids and Peptides|Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
156.99
0.0
0.0
0
139
2-Methylmalonic acid
CC(C(O)=O)C(O)=O
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
Organic acids and derivatives
Carboxylic acids and derivatives
Dicarboxylic acids and derivatives
Fatty Acids and Conjugates
Dicarboxylic acids
Fatty acids
-0.921
0
0.4894
0
106
432
139
nf_output/networking/components/component_54.graphml 0000644 0000000 0000000 00000016765 14701261011 022051 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.098
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.086
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
290.09
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
581.188
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
-1.007
-1
0.9601
0
259
260
54
-290.09
-290
0.794
0
264
260
54
18.011
18
0.8418
0
260
261
54
17.004
17
0.8278
0
259
261
54
-291.098
-291
0.7793
0
259
264
54
nf_output/networking/components/component_135.graphml 0000644 0000000 0000000 00000013107 14701261011 022114 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
205.195
0.0
0.0
0
135
trans-Nerolidol
CC(C)=CCCC(C)=CCCC(C)(O)C=C
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids|Monoterpenoids
Acyclic monoterpenoids|Farnesane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.258
0.0
0.0
0
135
Terpinolene
CC(C)=C1CCC(C)=CC1
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.258
0.0
0.0
0
135
Terpinolene
CC(C)=C1CCC(C)=CC1
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
nan
Terpenoids
-68.063
-68
0.7672
0
346
347
135
68.063
68
0.7672
0
346
331
135
0.0
0
1.0
0
331
347
135
nf_output/networking/components/component_58.graphml 0000644 0000000 0000000 00000033425 14701261011 022045 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
603.168
0.0
0.0
0
58
Naringin
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
633.143
0.0
0.0
0
58
Rutin
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
633.179
0.0
0.0
0
58
Hesperetin 7-neohesperidoside
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
633.179
0.0
0.0
0
58
Hesperidine
COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
619.163
0.0
0.0
0
58
Eriocitrin
[H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
Benzenoids
Naphthalenes
Phenylnaphthalenes
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
603.168
0.0
0.0
0
58
Narirutin
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.085
0.0
0.0
0
58
Quercetin 3-galactoside
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0
0.6945
0
576
70
58
30.011
30
0.6127
0
576
252
58
29.974
29
0.5723
0
576
330
58
15.995
15
0.5056
0
576
377
58
30.011
30
0.4678
0
576
405
58
-29.974
-29
0.4556
0
330
70
58
0.036
0
0.7749
0
330
252
58
-0.036
0
0.6078
0
330
405
58
146.058
146
0.6201
0
330
655
58
-30.011
-30
0.5225
0
252
70
58
14.016
14
0.5188
0
252
377
58
0.0
0
0.6521
0
252
405
58
-30.011
-30
0.5017
0
405
70
58
-14.016
-14
0.5055
0
405
377
58
-15.995
-15
0.5337
0
70
377
58
nf_output/networking/components/component_131.graphml 0000644 0000000 0000000 00000011214 14701261011 022105 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
635.137
0.0
0.0
0
131
Eriocitrin
[H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
Benzenoids
Naphthalenes
Phenylnaphthalenes
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
619.142
0.0
0.0
0
131
Narirutin
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
-15.995
-15
0.4233
0
71
378
131
nf_output/networking/components/component_39.graphml 0000644 0000000 0000000 00000016715 14701261011 022047 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
527.158
0.0
0.0
0
39
Maltotriose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Disaccharides|Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
397.111
0.0
0.0
0
39
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
689.211
0.0
0.0
0
39
Maltotetraose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
413.105
0.0
0.0
0
39
Monotropein
OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
114.053
114
0.5588
0
611
523
39
-130.048
-130
0.5788
0
495
523
39
-162.053
-162
0.5605
0
615
523
39
-15.995
-15
0.8466
0
611
495
39
nf_output/networking/components/component_35.graphml 0000644 0000000 0000000 00000010675 14701261011 022042 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
410.173
0.0
0.0
0
35
alpha-Mangostin
COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C
InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
Organoheterocyclic compounds
Benzopyrans
1-benzopyrans
Xanthones
Plant xanthones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
411.18
0.0
0.0
0
35
alpha-Mangostin
COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C
InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
Organoheterocyclic compounds
Benzopyrans
1-benzopyrans
Xanthones
Plant xanthones
Shikimates and Phenylpropanoids
-1.007
-1
0.9568
0
136
137
35
nf_output/networking/components/component_9.graphml 0000644 0000000 0000000 00000010630 14701261011 021752 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
197.09
0.0
0.0
0
9
L-Theanine
CCNC(=O)CC[C@H](N)C(O)=O
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids|Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.1
0.0
0.0
0
9
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
90.011
90
0.4735
0
383
555
9
nf_output/networking/components/component_12.graphml 0000644 0000000 0000000 00000076523 14701261011 022041 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
376.124
0.0
0.0
0
12
Dihydro Caffeic Acid3-O-Beta-D-Glucuronide
C1=CC(=C(C=C1CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.083
0.0
0.0
0
12
3,4-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide
C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1
Phenylpropanoids and polyketides
Tannins
Hydrolyzable tannins
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
523.18
0.0
0.0
0
12
Oleuropein
[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\\C(=C\\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Secoiridoid monoterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
330.118
0.0
0.0
0
12
Dopamine 4-Beta-D-Glucuronide
C1=CC(=C(C=C1CCN)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
390.139
0.0
0.0
0
12
Dihydro Ferulic Acid 4-O-b-D-Glucuronide
COC1=C(C=CC(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
390.135
0.0
0.0
0
12
Dihydro Isoferulic Acid 3-O-beta-D-Glucuronide
COC1=C(C=C(C=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C16H20O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.285
0.0
0.0
0
12
isosteviol acyl-b-D-glucuronide
C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI=1S/C26H38O9/c1-23-9-5-14-24(2)7-4-8-25(3,13(24)6-10-26(14,12-23)11-15(23)27)22(33)35-21-18(30)16(28)17(29)19(34-21)20(31)32/h13-14,16-19,21,28-30H,4-12H2,1-3H3,(H,31,32)/t13-,14-,16-,17-,18+,19-,21-,23-,24+,25+,26-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Diterpenoids
Norkaurane diterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.093
0.0
0.0
0
12
3,5-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide
C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)O
InChI=1S/C13H14O10/c14-5-1-4(11(18)19)2-6(3-5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.129
0.0
0.0
0
12
3 -Hydroxytyrosol4 -Glucuronide
C1=CC(=C(C=C1CCO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
344.17
0.0
0.0
0
12
Thymol O-(beta)-D-Glucuronide
CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Menthane monoterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.285
0.0
0.0
0
12
Steviol Acyl Glucuronide
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O
InChI=1S/C26H38O9/c1-13-11-25-9-5-14-23(2,15(25)6-10-26(13,33)12-25)7-4-8-24(14,3)22(32)35-21-18(29)16(27)17(28)19(34-21)20(30)31/h14-19,21,27-29,33H,1,4-12H2,2-3H3,(H,30,31)/t14-,15-,16?,17?,18?,19?,21?,23+,24+,25+,26-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Diterpenoids
Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
388.124
0.0
0.0
0
12
Ferulic Acid 4-O-beta-D-Glucuronide
COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
330.118
0.0
0.0
0
12
Dopamine 3-Beta-D-Glucuronide
C1=CC(=C(C=C1CCN)O[C@H]2C(C([C@@H](C(O2)C(=O)O)O)O)O)O
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9?,10-,11?,12?,14+/m0/s1
nan
nan
nan
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
541.192
0.0
0.0
0
12
Oleuropein
[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\\C(=C\\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Secoiridoid monoterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
302.123
0.0
0.0
0
12
P-cresol glucuronide
CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
316.103
0.0
0.0
0
12
Benzoic Acid Acyl-b-D-glucuronide
C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
270.118
0.0
0.0
0
12
Propylene Glycol 1-Glucuronide (MixtureofDiastereomers)
CC(COC1C(C(C(C(O1)C(=O)O)O)O)O)O
InChI=1S/C9H16O8/c1-3(10)2-16-9-6(13)4(11)5(12)7(17-9)8(14)15/h3-7,9-13H,2H2,1H3,(H,14,15)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
nan
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
332.134
0.0
0.0
0
12
Tyrosol Glucuronide
C1=CC(=CC=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.129
0.0
0.0
0
12
3 -Hydroxytyrosol 3 -Glucuronide
C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
364.139
0.0
0.0
0
12
o-phenylphenol glucuronide
C1=CC=C(C=C1)C2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18+/m0/s1
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
374.108
0.0
0.0
0
12
Acetylsalicylic AcidAcyl-Beta-D-glucuronide
CC(=O)OC1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C15H16O10/c1-6(16)23-8-5-3-2-4-7(8)14(22)25-15-11(19)9(17)10(18)12(24-15)13(20)21/h2-5,9-12,15,17-19H,1H3,(H,20,21)/t9-,10-,11+,12-,15-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
-60.021
-60
0.7691
0
756
783
12
-43.99
-43
0.7172
0
761
783
12
-14.011
-14
0.9423
0
786
783
12
-0.01
0
0.6891
0
766
767
12
193.062
193
0.8138
0
759
300
12
193.062
193
0.8697
0
760
300
12
18.011
18
0.939
0
299
300
12
0.0
0
0.9649
0
759
760
12
211.073
211
0.8529
0
760
299
12
-60.021
-60
0.8629
0
760
787
12
-182.167
-182
0.8518
0
760
844
12
-16.031
-16
0.8643
0
781
787
12
-60.021
-60
0.8638
0
759
787
12
-0.004
0
0.897
0
786
787
12
-42.011
-42
0.8738
0
768
787
12
-42.006
-42
0.7895
0
786
768
12
-182.167
-182
0.8032
0
759
844
12
-0.0
0
0.876
0
845
844
12
-31.99
-31
0.7374
0
756
767
12
-0.0
0
0.9303
0
769
768
12
-15.995
-15
0.882
0
761
768
12
-39.995
-39
0.7904
0
785
768
12
-19.969
-19
0.7492
0
777
765
12
-72.021
-72
0.7155
0
756
785
12
-18.011
-18
0.7968
0
769
759
12
-62.016
-62
0.749
0
753
777
12
-48.036
-48
0.8682
0
756
777
12
-62.015
-62
0.8013
0
761
750
12
-15.995
-15
0.8082
0
769
761
12
nf_output/networking/components/component_16.graphml 0000644 0000000 0000000 00000025760 14701261011 022042 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
167.056
0.0
0.0
0
16
3-Methylxanthine
CN1C2=C(NC=N2)C(=O)NC1=O
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
211.083
0.0
0.0
0
16
1,3,7-Trimethyluric acid
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
167.056
0.0
0.0
0
16
7-Methylxanthine
CN1C=NC2=C1C(=O)NC(=O)N2
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
129.066
0.0
0.0
0
16
Dihydrothymine
CC1CNC(=O)NC1=O
InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
Organoheterocyclic compounds
Diazines
Pyrimidines and pyrimidine derivatives
nan
nan
Alkaloids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
167.056
0.0
0.0
0
16
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
181.071
0.0
0.0
0
16
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
210.075
0.0
0.0
0
16
1,3,7-Trimethyluric acid
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
183.051
0.0
0.0
0
16
1-Methyluric acid
CN1C(=O)NC2=C(NC(=O)N2)C1=O
InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
14.014
14
0.6321
0
446
24
16
0.0
0
0.6971
0
446
582
16
-28.031
-28
0.6599
0
603
559
16
-30.012
-30
0.6781
0
603
24
16
-1.007
-1
0.7224
0
603
602
16
14.014
14
0.7863
0
582
24
16
-37.99
-37
0.5619
0
582
434
16
-15.995
-15
0.6626
0
31
559
16
14.014
14
0.8008
0
31
24
16
-1.981
-1
0.522
0
24
559
16
-27.024
-27
0.507
0
559
602
16
nf_output/networking/components/component_76.graphml 0000644 0000000 0000000 00000013741 14701261011 022044 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
417.118
0.0
0.0
0
76
Puerarin
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid C-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
423.092
0.0
0.0
0
76
Mangiferin
OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O
InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2
Organoheterocyclic compounds
Benzopyrans
1-benzopyrans
Xanthones
Plant xanthones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.108
0.0
0.0
0
76
Orientin
OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
-31.99
-31
0.8575
0
562
319
76
-5.974
-5
0.7908
0
319
590
76
26.016
26
0.724
0
562
590
76
nf_output/networking/components/component_86.graphml 0000644 0000000 0000000 00000010736 14701261011 022046 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
238.084
0.0
0.0
0
86
3,4,5-Trimethoxycinnamic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1OC
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
239.091
0.0
0.0
0
86
3,4,5-Trimethoxycinnamic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1OC
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
-1.007
-1
0.6834
0
439
438
86
nf_output/networking/components/component_82.graphml 0000644 0000000 0000000 00000011262 14701261011 022035 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
539.116
0.0
0.0
0
82
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
377.084
0.0
0.0
0
82
Chlorogenic acid
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
162.032
162
0.641
0
123
166
82
nf_output/networking/components/component_72.graphml 0000644 0000000 0000000 00000012752 14701261011 022041 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
151.037
0.0
0.0
0
72
3-Hydroxy-4,5-dimethyl-2(5H)-furanone
CC1OC(=O)C(O)=C1C
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3
Organoheterocyclic compounds
Dihydrofurans
Furanones
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
180.99
0.0
0.0
0
72
Kojic acid
OCC1=CC(=O)C(O)=CO1
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
180.99
0.0
0.0
0
72
Kojic acid
OCC1=CC(=O)C(O)=CO1
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
29.953
29
0.6276
0
601
10
72
29.953
29
0.5422
0
601
485
72
0.0
0
0.7466
0
485
10
72
nf_output/networking/components/component_130.graphml 0000644 0000000 0000000 00000010547 14701261011 022114 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
227.177
0.0
0.0
0
130
beta-Elemene
CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Elemane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
227.177
0.0
0.0
0
130
-Caryophyllene
[H][C@]12CC(C)(C)[C@]1([H])CC\\C(C)=C\\CCC2=C
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Caryophyllane sesquiterpenoids
Terpenoids
0.0
0
0.7308
0
360
127
130
nf_output/networking/components/component_51.graphml 0000644 0000000 0000000 00000023331 14701261011 022031 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
953.726
0.0
0.0
0
51
Thyroxine 4 -O-beta-D-Glucuronide
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I)I)C[C@@H](C(=O)O)N
InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21+/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
Polyketides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
369.129
0.0
0.0
0
51
trans-3'-Hydroxy Cotinine O-b-D-Glucuronide
CN1[C@@H](C[C@H](C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CN=CC=C3
InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9+,10-,11-,12+,13-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Ornithine alkaloids
Pyrrolidine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
827.829
0.0
0.0
0
51
3,3',5'-Triiodo-L-thyronine O-Beta-D-Glucuronide
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I
InChI=1S/C21H20I3NO10/c22-9-3-7(4-12(25)19(29)30)1-2-13(9)33-8-5-10(23)17(11(24)6-8)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-3,5-6,12,14-16,18,21,26-28H,4,25H2,(H,29,30)(H,31,32)/t12-,14-,15-,16+,18-,21+/m0/s1
nan
nan
nan
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
354.118
0.0
0.0
0
51
5-HydroxyTryptophol beta-D-Glucuronide
C1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=CN2)CCO
InChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
395.145
0.0
0.0
0
51
N-Acetyl Serotonin Beta-D-Glucuronide
CC(=O)NCCC1=CNC2=C1C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15+,16-,18+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.134
0.0
0.0
0
51
Serotonin beta-D-Glucuronide
C1=CC2=C(C=C1O[C@H]3C(C([C@@H](C(O3)C(=O)O)O)O)O)C(C=N2)CCN
InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-7,11-14,16,19-21H,3-4,17H2,(H,22,23)/t7?,11?,12-,13?,14?,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Alkaloids
-125.897
-125
0.8364
0
871
870
51
-26.016
-26
0.4302
0
789
779
51
-432.685
-432
0.4706
0
789
870
51
-41.027
-41
0.6404
0
789
774
51
-42.011
-42
0.6709
0
789
773
51
nf_output/networking/components/component_30.graphml 0000644 0000000 0000000 00000023214 14701261011 022026 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.108
0.0
0.0
0
30
Quercitrin
C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.161
0.0
0.0
0
30
Rutin
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.085
0.0
0.0
0
30
Myricitrin
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
609.181
0.0
0.0
0
30
Diosmin
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.09
0.0
0.0
0
30
Quercitrin
C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
465.103
0.0
0.0
0
30
Myricitrin
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
-162.053
-162
0.8843
0
329
324
30
-15.995
-15
0.9154
0
324
563
30
1.979
1
0.8501
0
329
578
30
-21.982
-21
0.7024
0
563
565
30
-15.995
-15
0.768
0
565
326
30
nf_output/networking/components/component_38.graphml 0000644 0000000 0000000 00000010721 14701261011 022035 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
409.149
0.0
0.0
0
38
Ginkgolide A
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Prezizaane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
425.144
0.0
0.0
0
38
Ginkgolide B
CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Picrotoxane sesquiterpenoids
Terpenoids
-15.995
-15
0.8533
0
369
365
38
nf_output/networking/components/component_4.graphml 0000644 0000000 0000000 00000020705 14701261011 021751 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
232.121
0.0
0.0
0
4
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
465.25
0.0
0.0
0
4
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
215.118
0.0
0.0
0
4
Harmaline
COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1
InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
nan
nan
nan
Tryptophan alkaloids
Carboline alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
191.118
0.0
0.0
0
4
5-Methoxytryptamine
COC1=CC2=C(NC=C2CCN)C=C1
InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Tryptamines and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
233.128
0.0
0.0
0
4
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
-1.007
-1
0.9376
0
409
408
4
41.003
41
0.9538
0
642
408
4
-233.128
-233
0.8055
0
408
412
4
-232.121
-232
0.8498
0
409
412
4
274.132
274
0.8094
0
642
412
4
-18.011
-18
0.8822
0
409
233
4
42.011
42
0.9415
0
409
642
4
nf_output/networking/components/component_13.graphml 0000644 0000000 0000000 00000014621 14701261011 022031 0 ustar root root
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
104.071
0.0
0.0
0
13
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
175.108
0.0
0.0
0
13
N2-Acetylornithine
CC(=O)N[C@@H](CCCN)C(O)=O
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
157.097
0.0
0.0
0
13
N2-Acetylornithine
CC(=O)N[C@@H](CCCN)C(O)=O
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
197.09
0.0
0.0
0
13
N2-Acetylornithine
CC(=O)N[C@@H](CCCN)C(O)=O
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
-53.026
-53
0.7555
0
511
16
13
-71.037
-71
0.3668
0
510
16
13
18.011
18
0.8634
0
511
510
13
-21.982
-21
0.6813
0
510
512
13
nf_output/networking/components/component_17.graphml 0000644 0000000 0000000 00000022705 14701261011 022037 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
396.326
0.0
0.0
0
17
Solasodine
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal alkaloids
Pseudoalkaloids
Steroidal alkaloids
Alkaloids|Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
414.337
0.0
0.0
0
17
Solasodine
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal alkaloids
Pseudoalkaloids
Steroidal alkaloids
Alkaloids|Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
397.31
0.0
0.0
0
17
Diosgenin
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Steroids
Spirostane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
415.321
0.0
0.0
0
17
Diosgenin
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Steroids
Spirostane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
413.329
0.0
0.0
0
17
Solasodine
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal alkaloids
Pseudoalkaloids
Steroidal alkaloids
Alkaloids|Terpenoids
18.011
18
0.7395
0
735
734
17
0.984
0
0.5538
0
735
220
17
17.004
17
0.4529
0
735
733
17
-1.007
-1
0.9463
0
733
734
17
0.984
0
0.7241
0
219
734
17
-17.027
-17
0.5937
0
734
220
17
-16.02
-16
0.458
0
733
220
17
18.011
18
0.6027
0
219
220
17
1.991
1
0.6258
0
733
219
17
nf_output/networking/components/component_8.graphml 0000644 0000000 0000000 00000075007 14701261011 021762 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.112
0.0
0.0
0
8
Monotropein
OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
154.027
0.0
0.0
0
8
Gentisic acid
OC(=O)C1=C(O)C=CC(O)=C1
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
102.054
0.0
0.0
0
8
L-Allothreonine
C[C@H](O)[C@H](N)C(O)=O
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
357.117
0.0
0.0
0
8
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
183.065
0.0
0.0
0
8
2,6-Dimethoxybenzoic acid
COC1=CC=CC(OC)=C1C(O)=O
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
203.095
0.0
0.0
0
8
3-Indolebutyric acid
OC(=O)CCCC1=CNC2=C1C=CC=C2
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
138.091
0.0
0.0
0
8
2-Hydroxyphenethylamine
NCC(O)C1=CC=CC=C1
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
Organic nitrogen compounds
Organonitrogen compounds
Amines
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
165.055
0.0
0.0
0
8
m-Coumaric acid
OC(=O)\\C=C\\C1=CC(O)=CC=C1
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
155.034
0.0
0.0
0
8
2,4-Dihydroxybenzoic Acid
OC(=O)C1=C(O)C=C(O)C=C1
InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
300.29
0.0
0.0
0
8
Sphingosine
CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Organic nitrogen compounds
Organonitrogen compounds
Amines
Sphingolipids
Sphingoid bases
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
282.279
0.0
0.0
0
8
Sphingosine
CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Organic nitrogen compounds
Organonitrogen compounds
Amines
Sphingolipids
Sphingoid bases
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
120.066
0.0
0.0
0
8
L-Allothreonine
C[C@H](O)[C@H](N)C(O)=O
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
519.201
0.0
0.0
0
8
(-)-Gossypol
CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Cadinane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
375.129
0.0
0.0
0
8
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
168.102
0.0
0.0
0
8
D-synephrine
CNC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.075
0.0
0.0
0
8
Cassiastearoptene
COC1=CC=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
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
501.19
0.0
0.0
0
8
(-)-Gossypol
CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Cadinane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
207.065
0.0
0.0
0
8
Sinapic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
204.102
0.0
0.0
0
8
3-Indolebutyric acid
OC(=O)CCCC1=CNC2=C1C=CC=C2
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
749.25
0.0
0.0
0
8
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
186.091
0.0
0.0
0
8
3-Indolebutyric acid
OC(=O)CCCC1=CNC2=C1C=CC=C2
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
103.038
0.0
0.0
0
8
2,4-Dihydroxybutanoic acid
OCCC(O)C(O)=O
InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
Organic acids and derivatives
Hydroxy acids and derivatives
Short-chain hydroxy acids and derivatives
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
159.026
0.0
0.0
0
8
Threonic acid
C(C(C(C(=O)O)O)O)O
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Fatty Acids and Conjugates|Saccharides
Hydroxy fatty acids|Monosaccharides
Carbohydrates|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
154.086
0.0
0.0
0
8
p-Octopamine
NC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
166.048
166
0.7161
0
698
610
8
2.016
2
0.7467
0
492
610
8
-1.007
-1
0.8602
0
599
486
8
0.06
0
0.7972
0
332
486
8
0.984
0
0.9399
0
415
483
8
18.011
18
0.7483
0
482
483
8
18.011
18
0.669
0
492
493
8
336.136
336
0.7747
0
98
637
8
-14.963
-14
0.8934
0
637
619
8
-1.007
-1
0.6984
0
113
112
8
-16.943
-16
0.7373
0
599
417
8
-30.011
-30
0.8311
0
417
619
8
354.147
354
0.7232
0
98
230
8
39.047
39
0.7919
0
113
230
8
-3.047
-3
0.8882
0
230
619
8
-42.01
-42
0.6796
0
230
698
8
-0.948
0
0.6892
0
599
332
8
180.224
180
0.6586
0
482
304
8
18.011
18
0.8025
0
304
305
8
84.036
84
0.707
0
113
482
8
18.011
18
0.6974
0
98
99
8
315.099
315
0.7722
0
98
113
8
351.099
351
0.7377
0
98
619
8
-374.121
-374
0.7696
0
496
492
8
23.015
23
0.6988
0
114
151
8
18.011
18
0.7954
0
113
114
8
-4.94
-4
0.6897
0
332
567
8
nf_output/networking/components/component_29.graphml 0000644 0000000 0000000 00000031171 14701261011 022037 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
267.136
0.0
0.0
0
29
2-Phenylethanol
OCCC1=CC=CC=C1
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
nan
nan
nan
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
160.133
0.0
0.0
0
29
DL-2-Aminooctanoic acid
CCCCCCC(N)C(O)=O
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates|Small peptides
Amino fatty acids|Aminoacids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
215.142
0.0
0.0
0
29
Costunolide
C\\C1=C\\CC\\C(C)=C/C2OC(=O)C(=C)C2CC1
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9-
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Germacrane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
219.174
0.0
0.0
0
29
Curcumol
CC(C)C1CC23OC1(O)CC(=C)C2CCC3C
InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Guaiane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
214.107
0.0
0.0
0
29
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
233.154
0.0
0.0
0
29
Costunolide
C\\C1=C\\CC\\C(C)=C/C2OC(=O)C(=C)C2CC1
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9-
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Germacrane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
196.097
0.0
0.0
0
29
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
143.106
0.0
0.0
0
29
7-Hydroxyoctanoic acid
CC(O)CCCCCC(O)=O
InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
Organic acids and derivatives
Hydroxy acids and derivatives
Medium-chain hydroxy acids and derivatives
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
232.118
0.0
0.0
0
29
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
-33.982
-33
0.7539
0
208
566
29
124.029
124
0.6345
0
566
600
29
17.027
17
0.6259
0
581
600
29
18.011
18
0.8945
0
208
209
29
4.031
4
0.5854
0
209
179
29
18.011
18
0.7587
0
425
424
29
18.01
18
0.6291
0
425
428
29
90.048
90
0.6489
0
208
600
29
89.012
89
0.6352
0
424
600
29
nf_output/networking/components/component_25.graphml 0000644 0000000 0000000 00000014730 14701261011 022035 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
200.017
0.0
0.0
0
25
Sulforaphane
CS(=O)CCCCN=C=S
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
186.002
0.0
0.0
0
25
3-Methylsulfinylpropyl isothiocyanate
CS(=O)CCCN=C=S
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.993
0.0
0.0
0
25
Benzyl isothiocyanate
S=C=NCC1=CC=CC=C1
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
186.983
0.0
0.0
0
25
-14.016
-14
0.5662
0
109
337
25
-13.035
-13
0.7235
0
20
337
25
-12.024
-12
0.6399
0
203
337
25
0.981
0
0.6565
0
109
20
25
-1.991
-1
0.6232
0
109
203
25
-1.01
-1
0.8048
0
20
203
25
nf_output/networking/components/component_67.graphml 0000644 0000000 0000000 00000015341 14701261011 022042 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
403.139
0.0
0.0
0
67
Nobiletin
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.128
0.0
0.0
0
67
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
425.121
0.0
0.0
0
67
Nobiletin
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
827.252
0.0
0.0
0
67
Nobiletin
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
30.011
30
0.9673
0
707
292
67
-21.982
-21
0.8613
0
292
294
67
402.131
402
0.5115
0
294
293
67
nf_output/networking/components/component_106.graphml 0000644 0000000 0000000 00000014740 14701261011 022116 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
254.058
0.0
0.0
0
106
5,7-Dihydroxyflavone
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
106
5,7-Dihydroxyflavone
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
222.068
0.0
0.0
0
106
Flavone
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
223.075
0.0
0.0
0
106
Flavone
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
-1.007
-1
0.6702
0
116
115
106
31.99
31
0.5858
0
115
204
106
-1.007
-1
0.7414
0
204
205
106
nf_output/networking/components/component_102.graphml 0000644 0000000 0000000 00000022171 14701261011 022107 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
201.984
0.0
0.0
0
102
Cysteine-S-sulfate
N[C@@H](CSS(O)(=O)=O)C(O)=O
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
265.118
0.0
0.0
0
102
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
247.107
0.0
0.0
0
102
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
295.129
0.0
0.0
0
102
gamma-Glutamylphenylalanine
N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O
InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
175.108
0.0
0.0
0
102
L-Theanine
CCNC(=O)CC[C@H](N)C(O)=O
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids|Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
165.069
0.0
0.0
0
102
S-(2-Aminoethyl)-L-cysteine
NCCSCC(N)C(O)=O
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
-36.915
-36
0.806
0
625
524
102
18.011
18
0.6987
0
381
380
102
90.011
90
0.5823
0
380
553
102
120.021
120
0.5978
0
211
553
102
-10.038
-10
0.5195
0
524
553
102
nf_output/networking/components/component_44.graphml 0000644 0000000 0000000 00000014374 14701261011 022042 0 ustar root root
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
289.154
0.0
0.0
0
44
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
286.144
0.0
0.0
0
44
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
285.137
0.0
0.0
0
44
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
571.28
0.0
0.0
0
44
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
3.01
3
0.5769
0
15
312
44
-1.007
-1
0.9876
0
311
312
44
-285.137
-285
0.7042
0
315
312
44
-286.144
-286
0.3194
0
311
315
44
nf_output/networking/components/component_129.graphml 0000644 0000000 0000000 00000016616 14701261011 022127 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.227
0.0
0.0
0
129
4 -O-BenzylBisphenolABeta-D-Glucuronide
CC(C)(C1=CC=C(C=C1)OCC2=CC=CC=C2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C28H30O8/c1-28(2,18-8-12-20(13-9-18)34-16-17-6-4-3-5-7-17)19-10-14-21(15-11-19)35-27-24(31)22(29)23(30)25(36-27)26(32)33/h3-15,22-25,27,29-31H,16H2,1-2H3,(H,32,33)/t22-,23-,24+,25-,27+/m0/s1
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
422.181
0.0
0.0
0
129
BisphenolABeta-D-Glucuronide
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
598.213
0.0
0.0
0
129
BisphenolABis-(b-D-glucuronide)
CC(C)(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=C(C=C3)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C27H32O14/c1-27(2,11-3-7-13(8-4-11)38-25-19(32)15(28)17(30)21(40-25)23(34)35)12-5-9-14(10-6-12)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h3-10,15-22,25-26,28-33H,1-2H3,(H,34,35)(H,36,37)/t15-,16?,17-,18-,19+,20?,21-,22-,25+,26+/m0/s1
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
436.196
0.0
0.0
0
129
Bisphenol B Mono-b-D-glucuronide
CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI=1S/C22H26O8/c1-3-22(2,12-4-8-14(23)9-5-12)13-6-10-15(11-7-13)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h4-11,16-19,21,23-26H,3H2,1-2H3,(H,27,28)
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
-85.985
-85
0.7619
0
843
861
129
-90.047
-90
0.7853
0
843
800
129
-176.032
-176
0.9403
0
861
800
129
-14.016
-14
0.9412
0
800
805
129
nf_output/networking/components/component_125.graphml 0000644 0000000 0000000 00000022033 14701261011 022111 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
230.096
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
406.126
0.0
0.0
0
125
(S)-Naproxen Acyl-Beta-D-glucuronide
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14-,15-,16+,17-,20-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
459.184
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
252.078
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
481.166
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
457.17
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
-229.088
-229
0.2738
0
476
473
125
51.043
51
0.5214
0
472
797
125
-2.015
-2
0.2723
0
472
476
125
21.982
21
0.7742
0
474
476
125
229.088
229
0.3324
0
474
475
125
nf_output/networking/components/component_132.graphml 0000644 0000000 0000000 00000010674 14701261010 022116 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
225.076
0.0
0.0
0
132
Sinapic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
224.068
0.0
0.0
0
132
Sinapic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
-1.007
-1
0.707
0
696
697
132
nf_output/networking/components/component_53.graphml 0000644 0000000 0000000 00000113433 14701261007 022043 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Apigenin4'-O-b-D-Glucuronide
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H18O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
431.097
0.0
0.0
0
53
Daidzein 4 -Beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Genistein 7-Beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
463.087
0.0
0.0
0
53
Luteolin 7-O-Glucuronide
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.082
0.0
0.0
0
53
isourolithin A-9 Glucuronide
C1=CC2=C(C=C1O)OC(=O)C3=C2C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C19H16O10/c20-7-1-3-9-11-6-8(2-4-10(11)18(26)28-12(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Apigenin 7-O-Glucuronide
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
300.071
0.0
0.0
0
53
nicotinic acid acyl-b-D-Glucuronide
C1=CC(=CN=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-2-1-3-13-4-5/h1-4,6-9,12,14-16H,(H,17,18)/t6-,7-,8+,9-,12-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Nicotinic acid alkaloids
Pyridine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
431.097
0.0
0.0
0
53
Chrysin 7-Glucuronide
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.082
0.0
0.0
0
53
Quercetin 3-O-glucuronide
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
447.092
0.0
0.0
0
53
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.134
0.0
0.0
0
53
Cotinine N-Alpha-D-Glucuronide
CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@@H]3C(C([C@@H](C(O3)C(=O)[O-])O)O)O
InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11?,12-,13?,14?,15-/m0/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.113
0.0
0.0
0
53
Genistin
OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
463.087
0.0
0.0
0
53
Scutellarin
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
417.118
0.0
0.0
0
53
Daidzin
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
328.103
0.0
0.0
0
53
Acetaminophen glucuronide
CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.108
0.0
0.0
0
53
Luteolin-7-glucoside
OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
339.155
0.0
0.0
0
53
nicotine N-b-D-Glucuronide
CN1CCC[C@H]1C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Baicalin
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
463.087
0.0
0.0
0
53
Kaempferol 3-glucuronide
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
479.082
0.0
0.0
0
53
Quercetin 3-O-glucuronide
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.087
0.0
0.0
0
53
7-Hydroxy-4-Methyl Coumarin Glucuronide
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
Phenylpropanoids and polyketides
Coumarins and derivatives
Coumarin glycosides
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Genistein 4 -Beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
431.097
0.0
0.0
0
53
Daidzein 7-beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.113
0.0
0.0
0
53
Cosmosiin
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
-15.995
-15
0.9851
0
821
806
53
-15.995
-15
0.9866
0
803
806
53
0.0
0
0.9858
0
810
806
53
0.0
0
0.9835
0
806
809
53
-13.979
-13
0.9892
0
806
673
53
-47.985
-47
0.9437
0
833
802
53
-31.99
-31
0.9544
0
822
802
53
47.985
47
0.9366
0
328
802
53
-15.995
-15
0.9779
0
802
808
53
-13.979
-13
0.9859
0
807
561
53
-15.995
-15
0.9846
0
807
801
53
-13.979
-13
0.984
0
821
272
53
0.0
0
0.9825
0
821
820
53
-15.995
-15
0.9825
0
821
809
53
-26.016
-26
0.9777
0
803
792
53
-105.01
-105
0.9771
0
792
752
53
-15.995
-15
0.9834
0
803
809
53
0.0
0
0.9872
0
810
809
53
-13.979
-13
0.9907
0
809
673
53
-53.063
-53
0.9448
0
771
752
53
-39.084
-39
0.8857
0
764
752
53
-53.015
-53
0.9713
0
770
752
53
-13.979
-13
0.9792
0
803
197
53
-15.995
-15
0.9848
0
803
810
53
-125.948
-125
0.9374
0
833
771
53
-15.995
-15
0.9757
0
833
822
53
0.0
0
0.9753
0
833
328
53
-31.99
-31
0.9433
0
833
808
53
-15.995
-15
0.9815
0
139
820
53
0.0
0
0.9854
0
139
810
53
13.979
13
0.984
0
139
673
53
-109.953
-109
0.9502
0
771
822
53
-15.995
-15
0.98
0
561
197
53
-13.979
-13
0.9782
0
272
820
53
-31.99
-31
0.9593
0
197
272
53
-13.979
-13
0.9865
0
197
801
53
-118.99
-118
0.9248
0
758
808
53
15.995
15
0.9833
0
272
673
53
-13.979
-13
0.9927
0
810
673
53
15.995
15
0.9838
0
822
328
53
-15.995
-15
0.9664
0
822
808
53
31.99
31
0.9462
0
328
808
53
nf_output/networking/components/component_57.graphml 0000644 0000000 0000000 00000015730 14701261007 022050 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
265.143
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
247.132
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
529.28
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
229.122
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
18.011
18
0.7324
0
83
82
57
-264.136
-264
0.8954
0
82
87
57
18.01
18
0.7139
0
83
86
57
-282.147
-282
0.6475
0
83
87
57
nf_output/networking/components/component_88.graphml 0000644 0000000 0000000 00000034152 14701261007 022053 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
302.043
0.0
0.0
0
88
Quercetin
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.055
0.0
0.0
0
88
Kaempferol
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
270.053
0.0
0.0
0
88
Norizalpinin
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1
InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
302.043
0.0
0.0
0
88
Morin
OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
88
Norizalpinin
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1
InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.05
0.0
0.0
0
88
Quercetin
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
286.048
0.0
0.0
0
88
Kaempferol
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.05
0.0
0.0
0
88
Morin
OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
319.045
0.0
0.0
0
88
Myricetin
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
-1.007
-1
0.6829
0
704
388
88
-15.995
-15
0.7115
0
286
388
88
-1.007
-1
0.7704
0
389
388
88
-31.99
-31
0.7866
0
288
287
88
-15.995
-15
0.8319
0
704
287
88
-15.995
-15
0.5983
0
287
285
88
-1.007
-1
0.7457
0
287
286
88
-15.995
-15
0.8633
0
287
389
88
-15.995
-15
0.6934
0
286
284
88
1.007
1
0.6892
0
703
389
88
-1.007
-1
0.7115
0
703
704
88
-15.995
-15
0.6424
0
703
286
88
15.995
15
0.9041
0
288
389
88
0.0
0
0.8088
0
704
389
88
15.995
15
0.8369
0
288
704
88
nf_output/networking/components/component_78.graphml 0000644 0000000 0000000 00000010505 14701261007 022046 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.144
0.0
0.0
0
78
Agnuside
OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
120.08
0.0
0.0
0
78
2-Hydroxyphenethylamine
NCC(O)C1=CC=CC=C1
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
Organic nitrogen compounds
Organonitrogen compounds
Amines
Tyrosine alkaloids
Phenylethylamines
Alkaloids
329.063
329
0.5567
0
143
418
78
nf_output/networking/components/component_115.graphml 0000644 0000000 0000000 00000015646 14701261010 022123 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
284.068
0.0
0.0
0
115
Biochanin A
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
269.081
0.0
0.0
0
115
Formononetin
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
268.074
0.0
0.0
0
115
Formononetin
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
285.076
0.0
0.0
0
115
Biochanin A
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
-1.007
-1
0.9467
0
153
152
115
15.995
15
0.8245
0
152
726
115
15.995
15
0.7273
0
153
727
115
-1.007
-1
0.9022
0
727
726
115
nf_output/networking/components/component_74.graphml 0000644 0000000 0000000 00000010774 14701261007 022052 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
394.142
0.0
0.0
0
74
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
395.149
0.0
0.0
0
74
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
-1.007
-1
0.8906
0
62
63
74
nf_output/networking/components/component_84.graphml 0000644 0000000 0000000 00000010470 14701261007 022044 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
327.147
0.0
0.0
0
84
Boldine
COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3
nan
nan
nan
Tyrosine alkaloids
Aporphine alkaloids|Isoquinoline alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
328.154
0.0
0.0
0
84
Boldine
COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3
nan
nan
nan
Tyrosine alkaloids
Aporphine alkaloids|Isoquinoline alkaloids
Alkaloids
-1.007
-1
0.9857
0
135
134
84
nf_output/networking/components/component_119.graphml 0000644 0000000 0000000 00000013713 14701261010 022120 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
511.054
0.0
0.0
0
119
Daidzein7-Beta-D-Glucuronide4 -SulfateDisodiumSalt
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O
InChI=1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
527.049
0.0
0.0
0
119
Genistein 7-Beta-D-Glucuronide 4 -Sulfate
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O
InChI=1S/C21H18O14S/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1
nan
nan
nan
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
446.085
0.0
0.0
0
119
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
-15.995
-15
0.9418
0
848
842
119
-80.964
-80
0.921
0
848
138
119
nf_output/networking/components/component_70.graphml 0000644 0000000 0000000 00000010413 14701261007 022034 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
259.169
0.0
0.0
0
70
Gingerol
CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
Benzenoids
Phenols
Methoxyphenols
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
205.195
0.0
0.0
0
70
( )- -Bisabolol
[H][C@@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Bisabolane sesquiterpenoids
Terpenoids
-53.975
-53
0.6139
0
80
242
70
nf_output/networking/components/component_6.graphml 0000644 0000000 0000000 00000017573 14701261010 021763 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
298.115
0.0
0.0
0
6
7-Methylguanosine
CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
259.092
0.0
0.0
0
6
Ribothymidine
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O
InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
517.2
0.0
0.0
0
6
AICA-riboside
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
nan
nan
nan
Nucleosides
nan
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
259.104
0.0
0.0
0
6
AICA-riboside
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
nan
nan
nan
Nucleosides
nan
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
180.052
0.0
0.0
0
6
Isoxanthopterin
NC1=NC(=O)C2=C(N1)NC(=O)C=N2
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Pseudoalkaloids
pteridine alkaloids
Alkaloids
39.011
39
0.6815
0
631
589
6
-39.022
-39
0.908
0
589
540
6
-0.011
0
0.68
0
631
540
6
-258.096
-258
0.6997
0
631
634
6
-79.052
-79
0.3344
0
631
570
6
nf_output/networking/components/component_11.graphml 0000644 0000000 0000000 00000102031 14701261010 022017 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
369.133
0.0
0.0
0
11
Curcumin
COC1=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
194.081
0.0
0.0
0
11
Phenylacetylglycine
OC(=O)CNC(=O)CC1=CC=CC=C1
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.055
0.0
0.0
0
11
Luteolin
OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
216.042
0.0
0.0
0
11
Bergapten
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
11
Apigenin
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
176.07
0.0
0.0
0
11
Phenylacetylglycine
OC(=O)CNC(=O)CC1=CC=CC=C1
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
368.126
0.0
0.0
0
11
Curcumin
COC1=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
268.037
0.0
0.0
0
11
Coumesterol
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Coumestans
Isoflavonoids
Coumestan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
217.05
0.0
0.0
0
11
Bergapten
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
162.032
0.0
0.0
0
11
Umbelliferone
OC1=CC2=C(C=C1)C=CC(=O)O2
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
229.086
0.0
0.0
0
11
Resveratrol
OC1=CC=C(\\C=C\\C2=CC(O)=CC(O)=C2)C=C1
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
nan
nan
nan
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.039
0.0
0.0
0
11
Angelicin
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
243.099
0.0
0.0
0
11
Ethyl propionate
CCOC(=O)CC
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
Organic acids and derivatives
Carboxylic acids and derivatives
Carboxylic acid derivatives
Fatty esters
Wax monoesters
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
153.055
0.0
0.0
0
11
2',4'-Dihydroxyacetophenone
OCC(=O)C1=CC=C(O)C=C1
InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
11
(+)-Gallocatechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.076
0.0
0.0
0
11
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
301.109
0.0
0.0
0
11
Berberine
COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC
InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.086
0.0
0.0
0
11
Hesperetin
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.075
0.0
0.0
0
11
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
545.165
0.0
0.0
0
11
Curcumin Beta-D-Glucuronide
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC)O
InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
150.091
0.0
0.0
0
11
D-synephrine
CNC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
269.044
0.0
0.0
0
11
Coumesterol
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Coumestans
Isoflavonoids
Coumestan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
257.081
0.0
0.0
0
11
Isoliquiritigenin
OC1=CC=C(\\C=C\\C(=O)C2=C(O)C=C(O)C=C2)C=C1
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
Phenylpropanoids and polyketides
Linear 1,3-diarylpropanoids
Chalcones and dihydrochalcones
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
302.079
0.0
0.0
0
11
Hesperetin
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.039
0.0
0.0
0
11
Umbelliferone
OC1=CC2=C(C=C1)C=CC(=O)O2
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
66.047
66
0.6392
0
268
193
11
-1.007
-1
0.9726
0
192
193
11
-176.032
-176
0.8628
0
193
851
11
18.011
18
0.6303
0
682
683
11
15.995
15
0.608
0
364
391
11
-1.007
-1
0.7685
0
129
128
11
0.0
0
0.6656
0
131
391
11
-13.031
-13
0.6122
0
359
683
11
66.047
66
0.596
0
192
267
11
-177.039
-177
0.8427
0
192
851
11
-106.005
-106
0.7404
0
358
661
11
-1.007
-1
0.9261
0
662
661
11
30.011
30
0.5908
0
656
129
11
67.054
67
0.7361
0
358
310
11
-1.007
-1
0.9253
0
358
359
11
11.941
11
0.6128
0
358
620
11
76.031
76
0.7417
0
569
310
11
66.047
66
0.7448
0
359
310
11
-24.0
-24
0.8614
0
359
656
11
-82.005
-82
0.7968
0
662
656
11
13.982
13
0.6821
0
597
258
11
-90.045
-90
0.6012
0
597
569
11
32.026
32
0.6083
0
268
391
11
2.016
2
0.6839
0
53
391
11
2.015
2
0.6839
0
56
391
11
15.995
15
0.8257
0
53
258
11
0.001
0
1.0
0
53
56
11
-28.033
-28
0.8631
0
53
672
11
-44.028
-44
0.9026
0
672
258
11
-28.034
-28
0.8631
0
672
56
11
-1.007
-1
0.9056
0
268
267
11
15.994
15
0.8257
0
258
56
11
-106.005
-106
0.7945
0
359
662
11
nf_output/networking/components/component_2.graphml 0000644 0000000 0000000 00000014122 14701261010 021742 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
354.095
0.0
0.0
0
2
Neochlorogenic acid
OC1CC(O)(CC(OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)C1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
354.095
0.0
0.0
0
2
Chlorogenic acid
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
354.095
0.0
0.0
0
2
Cryptochlorogenic acid
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
0
0.7042
0
289
163
2
0.0
0
0.6878
0
289
189
2
0.0
0
0.7744
0
163
189
2
nf_output/networking/components/component_19.graphml 0000644 0000000 0000000 00000017367 14701261010 022050 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
501.248
0.0
0.0
0
19
Etonogestrel beta-D-Glucuronide
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35
InChI=1S/C28H36O8/c1-4-27-13-14(3)20-17-9-7-16(29)12-15(17)6-8-18(20)19(27)10-11-28(27,5-2)36-26-23(32)21(30)22(31)24(35-26)25(33)34/h2,12,17-24,26,30-32H,3-4,6-11,13H2,1H3,(H,33,34)/t17-,18-,19-,20+,21-,22-,23+,24-,26-,27-,28-/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
539.249
0.0
0.0
0
19
Cortisol 21-Beta-D-Glucuronide
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C)O
InChI=1S/C27H38O11/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35/h9,14-16,18-22,24,29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35)/t14-,15-,16-,18+,19-,20-,21+,22-,24+,25-,26-,27-/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
475.233
0.0
0.0
0
19
norethindrone b-D-Glucuronide
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35
InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,12,15-22,24,28-30H,4-11H2,2H3,(H,31,32)/t15-,16+,17+,18-,19-,20-,21+,22-,24-,25-,26-/m0/s1
nan
nan
nan
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
507.259
0.0
0.0
0
19
11Alpha-Hydroxy Progesterone Beta-D-Glucuronide
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
-26.016
-26
0.8722
0
828
840
19
-38.0
-38
0.4942
0
850
840
19
-64.016
-64
0.5858
0
828
850
19
-31.99
-31
0.6483
0
850
841
19
nf_output/networking/components/component_36.graphml 0000644 0000000 0000000 00000015044 14701261010 022035 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
377.081
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
200.035
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
178.053
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.099
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
177.046
177
0.5734
0
421
422
36
21.982
21
0.5912
0
421
423
36
-21.982
-21
0.6848
0
422
420
36
nf_output/networking/components/component_32.graphml 0000644 0000000 0000000 00000013132 14701261007 022033 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
193.05
0.0
0.0
0
32
Scopoletin
COC1=C(O)C=C2OC(=O)C=CC2=C1
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
192.042
0.0
0.0
0
32
p-Octopamine
NC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
192.042
0.0
0.0
0
32
p-Octopamine
NC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
-1.007
-1
0.9183
0
340
341
32
-1.007
-1
0.9183
0
341
334
32
-0.0
0
1.0
0
340
334
32
nf_output/networking/components/component_157.graphml 0000644 0000000 0000000 00000011075 14701261010 022121 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
469.074
0.0
0.0
0
157
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
915.159
0.0
0.0
0
157
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
446.085
446
0.4612
0
141
140
157
nf_output/networking/components/component_23.graphml 0000644 0000000 0000000 00000020661 14701261010 022032 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
308.222
0.0
0.0
0
23
Dihydrocapsaicin
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
306.206
0.0
0.0
0
23
Capsaicin
COC1=C(O)C=CC(CNC(=O)CCCC\\C=C\\C(C)C)=C1
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
615.437
0.0
0.0
0
23
Dihydrocapsaicin
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
637.419
0.0
0.0
0
23
Dihydrocapsaicin
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.405
0.0
0.0
0
23
Capsaicin
COC1=C(O)C=CC(CNC(=O)CCCC\\C=C\\C(C)C)=C1
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
-2.016
-2
0.9653
0
156
185
23
303.183
303
0.8598
0
159
185
23
-307.215
-307
0.9111
0
188
185
23
-305.199
-305
0.902
0
156
159
23
-309.23
-309
0.8434
0
156
188
23
21.982
21
0.3109
0
186
188
23
nf_output/networking/components/component_27.graphml 0000644 0000000 0000000 00000041126 14701261010 022035 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
569.332
0.0
0.0
0
27
Chenodeoxycholic Acid 24-Acyl- -D-Glucuronide
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
586.358
0.0
0.0
0
27
Ursodeoxycholic Acid-3-O-Beta-D-glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
626.353
0.0
0.0
0
27
Glycohyodeoxycholic Acid 3-O-Beta-Glucuronide Disodium Salt
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C32H51NO11/c1-15(4-7-23(35)33-14-24(36)37)18-5-6-19-17-13-22(34)21-12-16(8-10-32(21,3)20(17)9-11-31(18,19)2)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16?,17+,18-,19+,20+,21+,22+,25+,26+,27-,28+,30-,31-,32-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
626.354
0.0
0.0
0
27
Glycodeoxycholic Acid-3-O-Beta-glucuronide
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H](C([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16-,17-,18+,19-,20+,21+,22+,25?,26+,27-,28+,30-,31+,32-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.322
0.0
0.0
0
27
pregnanolone 3-b-D-glucuronide
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C
InChI=1S/C27H42O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h14-23,25,29-31H,4-12H2,1-3H3,(H,32,33)/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23+,25-,26+,27-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
626.354
0.0
0.0
0
27
Glycochenodeoxycholic Acid-3-O-Beta-glucuronide
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
569.332
0.0
0.0
0
27
Deoxycholic Acid 3-O-Beta-D-Glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](CC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17?,18-,19+,20?,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
480.223
0.0
0.0
0
27
16a-Hydroxyestrone 16-b-D-Glucuronide Sodium Salt
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
514.338
0.0
0.0
0
27
Pregnanediol-3-Glucuronide
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C)O
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
-57.021
-57
0.6909
0
864
856
27
-57.021
-57
0.7311
0
865
856
27
-17.026
-17
0.8035
0
860
856
27
0.0
0
0.8201
0
854
856
27
-57.021
-57
0.7238
0
866
856
27
-72.021
-72
0.8141
0
847
860
27
-17.026
-17
0.8621
0
860
854
27
-0.0
0
0.8877
0
864
866
27
-57.021
-57
0.7543
0
864
854
27
-0.0
0
0.8777
0
864
865
27
0.0
0
0.8719
0
865
866
27
-57.021
-57
0.822
0
854
866
27
-2.016
-2
0.7315
0
847
846
27
-32.099
-32
0.6953
0
846
837
27
-57.021
-57
0.805
0
865
854
27
nf_output/networking/components/component_46.graphml 0000644 0000000 0000000 00000020657 14701261010 022044 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
126.053
0.0
0.0
0
46
3-Aminoisobutanoic acid
CC(CN)C(O)=O
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
127.039
0.0
0.0
0
46
Maltol
CC1=C(O)C(=O)C=CO1
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
127.039
0.0
0.0
0
46
Maltol
CC1=C(O)C(=O)C=CO1
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
127.039
0.0
0.0
0
46
Maltol
CC1=C(O)C(=O)C=CO1
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
127.039
0.0
0.0
0
46
Pyrogallol
[H]OC1=CC=CC(O[H])=C1O[H]
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Benzenoids
Phenols
Benzenetriols and derivatives
nan
nan
Shikimates and Phenylpropanoids
0.986
0
0.6684
0
303
442
46
0.986
0
0.6868
0
12
442
46
0.0
0
0.983
0
508
12
46
-0.0
0
0.9155
0
303
12
46
-0.0
0
0.983
0
12
502
46
0.0
0
1.0
0
508
502
46
0.0
0
0.9392
0
303
502
46
0.0
0
0.9392
0
508
303
46
nf_output/networking/components/component_42.graphml 0000644 0000000 0000000 00000013410 14701261010 022025 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
448.101
0.0
0.0
0
42
Luteolin-7-glucoside
OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
447.129
0.0
0.0
0
42
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
446.121
0.0
0.0
0
42
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
1.979
1
0.8698
0
271
718
42
-1.007
-1
0.9739
0
719
718
42
nf_output/networking/components/component_127.graphml 0000644 0000000 0000000 00000010571 14701261007 022124 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
401.123
0.0
0.0
0
127
Aloin
OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
nan
nan
nan
Polycyclic aromatic polyketides
Anthraquinones and anthrones
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
419.134
0.0
0.0
0
127
Aloin
OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
nan
nan
nan
Polycyclic aromatic polyketides
Anthraquinones and anthrones
Polyketides
18.011
18
0.8105
0
649
650
127
nf_output/networking/components/component_61.graphml 0000644 0000000 0000000 00000010462 14701261010 022032 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.051
0.0
0.0
0
61
S-(2-Aminoethyl)-L-cysteine
NCCSCC(N)C(O)=O
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.058
0.0
0.0
0
61
1,5-Anhydrosorbitol
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.007
0
0.709
0
419
525
61
nf_output/networking/components/component_108.graphml 0000644 0000000 0000000 00000032312 14701261007 022120 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
449.217
0.0
0.0
0
108
Estradiol 3-( -D-Glucuronide)
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
trans-Resveratrol-3-O- -D-Glucuronide
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
Phenylpropanoids and polyketides
Stilbenes
Stilbene glycosides
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
321.097
0.0
0.0
0
108
1-Naphthol Beta-D-Glucuronide
C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
trans-Resveratrol-4'-O-D-Glucuronide
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
Phenylpropanoids and polyketides
Stilbenes
Stilbene glycosides
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
cis-Resveratrol 3-O-Beta-D-Glucuronide
C1=CC=C(C=C1)O[C@H]2[C@@H](C([C@@H]([C@@](O2)(/C=C\\C3=CC=C(C=C3)O)C(=O)O)O)(O)O)O
InChI=1S/C20H20O9/c21-13-8-6-12(7-9-13)10-11-19(18(24)25)17(23)20(26,27)15(22)16(29-19)28-14-4-2-1-3-5-14/h1-11,15-17,21-23,26-27H,(H,24,25)/b11-10-/t15-,16+,17+,19-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
cis Resveratrol 4 -O-Beta-D-Glucuronide
C1=CC(=CC=C1/C=C\\C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1
Phenylpropanoids and polyketides
Stilbenes
Stilbene glycosides
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
310.092
0.0
0.0
0
108
4-HydroxyindoleO-b-D-Glucuronide
C1=CC2=C(C=CN2)C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-3-1-2-7-6(8)4-5-15-7/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
nan
nan
nan
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
465.212
0.0
0.0
0
108
4-hydroxyestradiol 4-O-beta-D-Glucuronide
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI=1S/C24H32O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,16-19,21,23,25-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,16+,17+,18+,19-,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
-15.995
-15
0.6744
0
824
815
108
-128.12
-128
0.6162
0
757
815
108
0.0
0
0.9184
0
793
794
108
0.0
0
0.9231
0
795
794
108
0.0
0
0.9055
0
796
794
108
-11.005
-11
0.7455
0
754
757
108
0.0
0
0.9932
0
793
795
108
0.0
0
0.8982
0
793
796
108
0.0
0
0.8974
0
795
796
108
-95.026
-95
0.7318
0
754
796
108
nf_output/networking/components/component_95.graphml 0000644 0000000 0000000 00000010667 14701261010 022050 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
471.222
0.0
0.0
0
95
(S)-6-Gingerol-4'-O-Beta-glucuronide
CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC)O
InChI=1S/C23H34O10/c1-3-4-5-6-14(24)12-15(25)9-7-13-8-10-16(17(11-13)31-2)32-23-20(28)18(26)19(27)21(33-23)22(29)30/h8,10-11,14,18-21,23-24,26-28H,3-7,9,12H2,1-2H3,(H,29,30)/t14-,18-,19-,20+,21-,23+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
277.179
0.0
0.0
0
95
Gingerol
CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
Benzenoids
Phenols
Methoxyphenols
nan
nan
nan
-194.043
-194
0.5115
0
240
825
95
nf_output/networking/components/component_65.graphml 0000644 0000000 0000000 00000010577 14701261010 022045 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
395.11
0.0
0.0
0
65
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
767.231
0.0
0.0
0
65
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
372.121
372
0.4788
0
710
709
65
nf_output/networking/components/component_69.graphml 0000644 0000000 0000000 00000010522 14701261010 022037 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
177.098
0.0
0.0
0
69
Canavanine
N[C@@H](CCONC(N)=N)C(O)=O
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
199.08
0.0
0.0
0
69
Canavanine
N[C@@H](CCONC(N)=N)C(O)=O
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
-21.982
-21
0.7
0
469
471
69
nf_output/networking/components/component_168.graphml 0000644 0000000 0000000 00000010615 14701261011 022123 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
270.074
0.0
0.0
0
168
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
246.053
0.0
0.0
0
168
Phenylpropionylglycine
OC(=O)CNC(=O)CCC1=CC=CC=C1
InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
24.021
24
0.5526
0
430
695
168
nf_output/networking/components/component_22.graphml 0000644 0000000 0000000 00000010372 14701261010 022027 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
167.07
0.0
0.0
0
22
Tropate
OCC(C(O)=O)C1=CC=CC=C1
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Organic acids and derivatives
Hydroxy acids and derivatives
Beta hydroxy acids and derivatives
nan
nan
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
167.07
0.0
0.0
0
22
Tropate
OCC(C(O)=O)C1=CC=CC=C1
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Organic acids and derivatives
Hydroxy acids and derivatives
Beta hydroxy acids and derivatives
nan
nan
Shikimates and Phenylpropanoids
0.0
0
0.889
0
35
526
22
nf_output/networking/components/component_26.graphml 0000644 0000000 0000000 00000013301 14701261010 022026 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
165.075
0.0
0.0
0
26
L-Iditol
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
147.065
0.0
0.0
0
26
L-Iditol
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
183.086
0.0
0.0
0
26
L-Iditol
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
18.01
18
0.8066
0
535
532
26
18.011
18
0.7849
0
532
531
26
36.021
36
0.8366
0
535
531
26
nf_output/networking/components/component_147.graphml 0000644 0000000 0000000 00000010703 14701261011 022116 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
377.101
0.0
0.0
0
147
1-Hydroxypyrene beta-D-Glucuronide
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1
nan
nan
nan
Phenanthrenoids
Phenanthrenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
218.067
0.0
0.0
0
147
Neopterin
NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Pseudoalkaloids
pteridine alkaloids
Alkaloids
-159.034
-159
0.6546
0
629
784
147
nf_output/networking/components/component_143.graphml 0000644 0000000 0000000 00000010404 14701261011 022110 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
341.168
0.0
0.0
0
143
Betonicine
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
319.186
0.0
0.0
0
143
Betonicine
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
21.982
21
0.983
0
462
464
143
nf_output/networking/components/component_47.graphml 0000644 0000000 0000000 00000022712 14701261010 022037 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
493.281
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
246.137
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
531.237
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
269.126
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
515.263
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
247.144
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
-246.137
-246
0.8402
0
515
518
47
-37.956
-37
0.6701
0
520
518
47
21.982
21
0.7139
0
516
518
47
-247.144
-247
0.8369
0
518
514
47
-1.007
-1
0.9912
0
515
514
47
-15.974
-15
0.9063
0
520
516
47
246.137
246
0.6465
0
517
516
47
nf_output/networking/components/component_105.graphml 0000644 0000000 0000000 00000011251 14701261011 022107 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.082
0.0
0.0
0
105
Quercetin7-O-Beta-D-Glucuronide
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O
InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
495.077
0.0
0.0
0
105
Hibifolin CRS
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
-15.995
-15
0.9705
0
839
832
105
nf_output/networking/components/component_68.graphml 0000644 0000000 0000000 00000011171 14701261010 022037 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
337.053
0.0
0.0
0
68
1-Salicylate Glucuronide
C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
486.972
0.0
0.0
0
68
Triclosan O-beta-D-Glucuronide
C1=CC(=C(C=C1Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC3=C(C=C(C=C3)Cl)Cl
InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
-149.919
-149
0.7585
0
838
762
68
nf_output/networking/components/component_98.graphml 0000644 0000000 0000000 00000010516 14701261010 022044 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
98
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
98
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
-0.001
0
1.0
0
54
57
98
nf_output/networking/components/component_60.graphml 0000644 0000000 0000000 00000010704 14701261010 022030 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
483.129
0.0
0.0
0
60
Silibinin
COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
nan
nan
nan
Lignans|Flavonoids
Dihydroflavonols|Flavonolignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
482.121
0.0
0.0
0
60
Silibinin
COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
nan
nan
nan
Lignans|Flavonoids
Dihydroflavonols|Flavonolignans
Shikimates and Phenylpropanoids
-1.007
-1
0.6705
0
348
349
60
nf_output/networking/components/component_109.graphml 0000644 0000000 0000000 00000010437 14701261011 022120 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
543.321
0.0
0.0
0
109
Atropine
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
nan
nan
nan
Ornithine alkaloids
Tropane alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
290.175
0.0
0.0
0
109
Atropine
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
nan
nan
nan
Ornithine alkaloids
Tropane alkaloids
Alkaloids
-253.146
-253
0.7893
0
132
133
109
nf_output/networking/components/component_90.graphml 0000644 0000000 0000000 00000013340 14701261010 022032 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
199.021
0.0
0.0
0
90
D-Glucurono-6,3-lactone
O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O
InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1
Organoheterocyclic compounds
Furofurans
Isosorbides
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
199.084
0.0
0.0
0
90
( )-Cotinine
CN1C(CCC1=O)C1=CN=CC=C1
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
Organoheterocyclic compounds
Pyridines and derivatives
Pyrrolidinylpyridines
Nicotinic acid alkaloids|Ornithine alkaloids
Pyridine alkaloids|Pyrrolidine alkaloids
Alkaloids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
199.083
0.0
0.0
0
90
( )-Cotinine
CN1C(CCC1=O)C1=CN=CC=C1
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
Organoheterocyclic compounds
Pyridines and derivatives
Pyrrolidinylpyridines
Nicotinic acid alkaloids|Ornithine alkaloids
Pyridine alkaloids|Pyrrolidine alkaloids
Alkaloids
-0.063
0
0.715
0
557
451
90
0.061
0
0.7351
0
451
6
90
-0.002
0
0.7931
0
557
6
90
nf_output/networking/components/component_94.graphml 0000644 0000000 0000000 00000020356 14701261010 022043 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
184.986
0.0
0.0
0
94
Di-2-propenyl disulfide, 9CI
C=CCSSCC=C
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
185.042
0.0
0.0
0
94
Levoglucosan
[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
nan
nan
nan
Saccharides
Monosaccharides
Carbohydrates
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
184.985
0.0
0.0
0
94
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
143.031
0.0
0.0
0
94
2,4-Dihydroxybutanoic acid
OCCC(O)C(O)=O
InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
Organic acids and derivatives
Hydroxy acids and derivatives
Short-chain hydroxy acids and derivatives
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
336.053
0.0
0.0
0
94
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
184.985
0.0
0.0
0
94
Di-2-propenyl disulfide, 9CI
C=CCSSCC=C
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
nan
nan
nan
nan
nan
nan
-0.001
0
0.9957
0
149
19
94
-0.056
0
0.5216
0
149
507
94
151.067
151
0.3937
0
149
26
94
-0.057
0
0.5513
0
21
507
94
-0.057
0
0.5207
0
19
507
94
-42.011
-42
0.6027
0
507
416
94
41.953
41
0.5824
0
21
416
94
-151.068
-151
0.3877
0
19
26
94
nf_output/networking/components/component_64.graphml 0000644 0000000 0000000 00000010020 14701261010 022023 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
297.085
0.0
0.0
0
64
Trigonelline
C[N+]1=CC=CC(=C1)C([O-])=O
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
275.103
0.0
0.0
0
64
Trigonelline
C[N+]1=CC=CC(=C1)C([O-])=O
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
nan
nan
nan
nan
nan
nan
21.982
21
0.9492
0
596
593
64
nf_output/networking/components/component_52.graphml 0000644 0000000 0000000 00000011533 14701261011 022033 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
997.498
0.0
0.0
0
52
Madecassoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
981.503
0.0
0.0
0
52
Asiaticoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
15.995
15
0.8618
0
679
277
52
nf_output/networking/components/component_56.graphml 0000644 0000000 0000000 00000010761 14701261010 022040 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.201
0.0
0.0
0
56
Limonin
CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Limonoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
515.228
0.0
0.0
0
56
Nomilin
CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Limonoids
Terpenoids
-44.026
-44
0.2594
0
741
274
56
nf_output/networking/components/component_137.graphml 0000644 0000000 0000000 00000010677 14701261010 022126 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
301.071
0.0
0.0
0
137
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
300.063
0.0
0.0
0
137
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
-1.007
-1
0.5218
0
387
386
137
nf_output/networking/components/component_133.graphml 0000644 0000000 0000000 00000010516 14701261010 022112 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
190.086
0.0
0.0
0
133
Methyl 3-indolyacetate
COC(=O)CC1=CNC2=C1C=CC=C2
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Indolyl carboxylic acids and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
190.086
0.0
0.0
0
133
Methyl 3-indolyacetate
COC(=O)CC1=CNC2=C1C=CC=C2
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Indolyl carboxylic acids and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.001
0
1.0
0
681
692
133
nf_output/networking/components/component_75.graphml 0000644 0000000 0000000 00000016471 14701261010 022045 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
258.11
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
537.195
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
515.213
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
280.092
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
-21.982
-21
0.6282
0
490
488
75
-257.103
-257
0.7468
0
488
491
75
-279.085
-279
0.4472
0
488
489
75
257.103
257
0.7249
0
490
489
75
21.982
21
0.8125
0
489
491
75
-235.121
-235
0.4416
0
490
491
75
nf_output/networking/components/component_81.graphml 0000644 0000000 0000000 00000010336 14701261010 022034 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
309.178
0.0
0.0
0
81
Proline Beta
C[N+]1(C)CCC[C@H]1C([O-])=O
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.197
0.0
0.0
0
81
Proline Beta
C[N+]1(C)CCC[C@H]1C([O-])=O
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
21.982
21
0.9819
0
73
75
81
nf_output/networking/components/component_118.graphml 0000644 0000000 0000000 00000011251 14701261010 022112 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
477.103
0.0
0.0
0
118
Diosmetin 3-O-Beta-D-Glucuronide
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C22H20O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
477.103
0.0
0.0
0
118
Diosmetin 7-O-Beta-D-Glucuronide
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0
0.9796
0
831
830
118
nf_output/networking/components/component_110.graphml 0000644 0000000 0000000 00000013055 14701261010 022106 0 ustar root root
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
255.157
0.0
0.0
0
110
n-Butyl acetate
CCCCOC(C)=O
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
Organic acids and derivatives
Carboxylic acids and derivatives
Carboxylic acid derivatives
Fatty esters
Wax monoesters
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.157
0.0
0.0
0
110
n-Butyl acetate
CCCCOC(C)=O
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
Organic acids and derivatives
Carboxylic acids and derivatives
Carboxylic acid derivatives
Fatty esters
Wax monoesters
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.157
0.0
0.0
0
110
2-Ethylbutyric Acid
CCC(CC)C(O)=O
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Branched fatty acids
Fatty acids
0.0
0
0.6854
0
28
414
110
0.0
0
0.7334
0
28
616
110
0.0
0
0.7505
0
414
616
110
nf_output/networking/components/component_89.graphml 0000644 0000000 0000000 00000015146 14701261010 022050 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
585.327
0.0
0.0
0
89
Cholic Acid Acyl Glucuronide
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
585.327
0.0
0.0
0
89
Cholic Acid 3-O-Beta-Glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)O)C
InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
602.353
0.0
0.0
0
89
Beta-Muricholic Acid Glucuronide Conjugate 4
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23+,24+,25-,26+,28-,29-,30-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
-17.026
-17
0.8139
0
862
859
89
0.0
0
0.9241
0
858
859
89
-17.026
-17
0.8038
0
862
858
89
nf_output/networking/components/component_79.graphml 0000644 0000000 0000000 00000012607 14701261010 022046 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
245.077
0.0
0.0
0
79
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
209.056
0.0
0.0
0
79
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
227.066
0.0
0.0
0
79
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
18.011
18
0.7228
0
604
605
79
36.021
36
0.6301
0
604
608
79
nf_output/networking/components/component_18.graphml 0000644 0000000 0000000 00000013055 14701261011 022036 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
193.099
0.0
0.0
0
18
(S)-Citronellal
C[C@H](CCC=C(C)C)CC=O
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
Acyclic monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
177.102
0.0
0.0
0
18
( )-Cotinine
CN1C(CCC1=O)C1=CN=CC=C1
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
Organoheterocyclic compounds
Pyridines and derivatives
Pyrrolidinylpyridines
Nicotinic acid alkaloids|Ornithine alkaloids
Pyridine alkaloids|Pyrrolidine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.134
0.0
0.0
0
18
Cotinine N-Beta-D-Glucuronide
CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11-,12-,13+,14-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
15.997
15
0.7218
0
556
552
18
-176.032
-176
0.6503
0
556
772
18
nf_output/networking/components/component_7.graphml 0000644 0000000 0000000 00000034154 14701261010 021756 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
402.139
0.0
0.0
0
7
monopropyl phthalate O-beta-D-glucuronide
CCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C17H20O10/c1-2-7-25-15(23)8-5-3-4-6-9(8)16(24)27-17-12(20)10(18)11(19)13(26-17)14(21)22/h3-6,10-13,17-20H,2,7H2,1H3,(H,21,22)/t10?,11-,12?,13-,17-/m0/s1
nan
nan
nan
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
472.217
0.0
0.0
0
7
monooctyl phthalate b-D-glucuronide
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C22H30O10/c1-2-3-4-5-6-9-12-30-20(28)13-10-7-8-11-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h7-8,10-11,15-18,22-25H,2-6,9,12H2,1H3,(H,26,27)/t15?,16-,17?,18-,22-/m0/s1
nan
nan
nan
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
374.108
0.0
0.0
0
7
monomethyl phthalate O-beta-D-Glucuronide
COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C15H16O10/c1-23-13(21)6-4-2-3-5-7(6)14(22)25-15-10(18)8(16)9(17)11(24-15)12(19)20/h2-5,8-11,15-18H,1H3,(H,19,20)/t8-,9-,10+,11-,15-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
313.145
0.0
0.0
0
7
3-Indoleacetonitrile
N#CCC1=CNC2=C1C=CC=C2
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Small peptides
Aminoacids
Amino acids and Peptides|Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
391.284
0.0
0.0
0
7
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
450.139
0.0
0.0
0
7
monobenzyl phthalate b-D-glucuronide
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C21H20O10/c22-14-15(23)17(18(25)26)30-21(16(14)24)31-20(28)13-9-5-4-8-12(13)19(27)29-10-11-6-2-1-3-7-11/h1-9,14-17,21-24H,10H2,(H,25,26)/t14-,15-,16+,17-,21-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
416.155
0.0
0.0
0
7
monobutyl phthalate acyl-b-D-glucuronide
CCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C18H22O10/c1-2-3-8-26-16(24)9-6-4-5-7-10(9)17(25)28-18-13(21)11(19)12(20)14(27-18)15(22)23/h4-7,11-14,18-21H,2-3,8H2,1H3,(H,22,23)/t11-,12-,13+,14-,18-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
472.218
0.0
0.0
0
7
mono-2-ethylhexyl phthalate glucuronide
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C22H30O10/c1-3-5-8-12(4-2)11-30-20(28)13-9-6-7-10-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h6-7,9-10,12,15-18,22-25H,3-5,8,11H2,1-2H3,(H,26,27)/t12?,15-,16-,17+,18-,22-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
-70.078
-70
0.8105
0
827
791
7
-14.016
-14
0.973
0
798
791
7
-28.031
-28
0.8842
0
782
791
7
-10.855
-10
0.755
0
791
2
7
-70.078
-70
0.9437
0
791
826
7
-0.0
0
0.9037
0
827
826
7
-56.062
-56
0.9587
0
798
826
7
-98.109
-98
0.7908
0
782
826
7
-80.933
-80
0.8737
0
826
2
7
-76.031
-76
0.2973
0
816
782
7
-42.047
-42
0.8596
0
798
782
7
78.139
78
0.4957
0
107
2
7
-136.995
-136
0.7853
0
107
816
7
-80.933
-80
0.915
0
827
2
7
-24.871
-24
0.8043
0
798
2
7
-56.063
-56
0.8599
0
827
798
7
nf_output/networking/components/component_10.graphml 0000644 0000000 0000000 00000073141 14701261011 022030 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.086
0.0
0.0
0
10
(+)-Catechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
285.148
0.0
0.0
0
10
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
275.091
0.0
0.0
0
10
Phloretin
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
Phenylpropanoids and polyketides
Linear 1,3-diarylpropanoids
Chalcones and dihydrochalcones
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
289.07
0.0
0.0
0
10
(-)-Epigallocatechin
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
564.127
0.0
0.0
0
10
Theaflavin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
299.125
0.0
0.0
0
10
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
565.134
0.0
0.0
0
10
Theaflavin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.159
0.0
0.0
0
10
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
443.097
0.0
0.0
0
10
( )-Epicatechin gallate
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
325.143
0.0
0.0
0
10
(R)-Glabridin
CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2
InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3
Phenylpropanoids and polyketides
Isoflavonoids
Pyranoisoflavonoids
Isoflavonoids
Isoflavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
307.081
0.0
0.0
0
10
(-)-Epigallocatechin
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.086
0.0
0.0
0
10
(-)-Epicatechin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
547.123
0.0
0.0
0
10
Theaflavin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
605.311
0.0
0.0
0
10
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
307.081
0.0
0.0
0
10
(+)-Gallocatechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
437.144
0.0
0.0
0
10
Phloridzin
OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.086
0.0
0.0
0
10
( )-Catechin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.075
0.0
0.0
0
10
(-)-Epicatechin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
324.136
0.0
0.0
0
10
(R)-Glabridin
CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2
InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3
Phenylpropanoids and polyketides
Isoflavonoids
Pyranoisoflavonoids
Isoflavonoids
Isoflavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
459.092
0.0
0.0
0
10
(-)-Epigallocatechin-3-gallate
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
0
0.9912
0
55
731
10
0.0
0
0.997
0
586
731
10
-2.016
-2
0.8111
0
59
731
10
15.995
15
0.8119
0
390
731
10
15.995
15
0.8155
0
731
58
10
-320.163
-320
0.9128
0
670
666
10
13.977
13
0.7853
0
666
9
10
18.011
18
0.8156
0
666
665
10
10.057
10
0.6313
0
666
702
10
-162.053
-162
0.6901
0
715
702
10
31.99
31
0.872
0
702
390
10
24.034
24
0.5291
0
702
9
10
31.99
31
0.8764
0
702
58
10
2.016
2
0.8166
0
55
59
10
-2.016
-2
0.8256
0
586
59
10
15.995
15
0.7622
0
587
59
10
-154.027
-154
0.7075
0
68
59
10
-1.007
-1
0.825
0
352
351
10
17.004
17
0.7583
0
353
351
10
-306.186
-306
0.5929
0
670
9
10
-4.034
-4
0.684
0
9
665
10
-106.042
-106
0.7817
0
97
352
10
18.011
18
0.8482
0
352
353
10
-302.152
-302
0.7977
0
670
665
10
-15.995
-15
0.8414
0
68
97
10
52.068
52
0.5842
0
587
91
10
-1.007
-1
0.8628
0
91
90
10
-15.995
-15
0.8032
0
55
58
10
-152.011
-152
0.8483
0
97
58
10
0.0
0
0.9884
0
390
58
10
0.0
0
0.9925
0
55
586
10
-88.031
-88
0.6477
0
97
353
10
-15.995
-15
0.7994
0
55
390
10
152.011
152
0.8397
0
97
390
10
nf_output/networking/components/component_14.graphml 0000644 0000000 0000000 00000100022 14701261011 022021 0 ustar root root
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
553.337
0.0
0.0
0
14
lithocholic acid 3-O-glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C
InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
451.284
0.0
0.0
0
14
Celastrol
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
469.331
0.0
0.0
0
14
6beta-Hydroxyasiatic acid
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.346
0.0
0.0
0
14
Asiatic acid
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
647.379
0.0
0.0
0
14
18alpha-Glycyrrhetinic Acid 3-O-beta-D-Glucuronide
C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21+,22+,23+,24+,25-,26+,27-,29-,32-,33+,34+,35-,36-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
489.357
0.0
0.0
0
14
Asiatic acid
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
959.521
0.0
0.0
0
14
Asiaticoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
901.561
0.0
0.0
0
14
Celastrol
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
453.336
0.0
0.0
0
14
Glycyrrhetinic acid
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
553.337
0.0
0.0
0
14
lithocholic Acid 24-Acyl-O-beta-D-glucuronide
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
957.505
0.0
0.0
0
14
Madecassoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.201
0.0
0.0
0
14
Estrone-3-Glucuronide
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
647.379
0.0
0.0
0
14
Glycyrrhetic Acid 3-O-Beta-D-Glucuronide
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.341
0.0
0.0
0
14
6beta-Hydroxyasiatic acid
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
661.395
0.0
0.0
0
14
Gypsogenin-3-O-glucuronide
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O
InChI=1S/C37H56O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,19,21-28,30,39-41H,9-18H2,1-7H3,(H,43,44)/t21-,22+,23+,24-,25-,26-,27+,28-,30+,33-,34-,35+,36+,37-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
823.411
0.0
0.0
0
14
Glycyrrhizin
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
465.212
0.0
0.0
0
14
Estriol 16 -( -D-Glucuronide)
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
439.357
0.0
0.0
0
14
Oleanolic acid
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
453.336
0.0
0.0
0
14
Asiatic acid
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.347
0.0
0.0
0
14
Glycyrrhetinic acid
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
-88.125
-88
0.4952
0
823
852
14
-94.042
-94
0.6374
0
852
867
14
0.0
0
0.8976
0
852
853
14
-450.277
-450
0.9094
0
401
398
14
-11.928
-11
0.5943
0
398
298
14
15.995
15
0.5093
0
245
119
14
18.01
18
0.6117
0
117
119
14
-15.995
-15
0.604
0
41
119
14
2.015
2
0.5609
0
119
39
14
18.011
18
0.536
0
38
39
14
-190.048
-190
0.4559
0
869
39
14
176.032
176
0.9243
0
635
867
14
0.0
0
0.9347
0
868
867
14
-94.042
-94
0.6467
0
853
867
14
36.021
36
0.4735
0
38
41
14
2.016
2
0.4474
0
38
117
14
-2.016
-2
0.8127
0
276
678
14
-136.11
-136
0.622
0
635
678
14
312.142
312
0.6236
0
868
678
14
-506.185
-506
0.5581
0
678
41
14
18.011
18
0.562
0
245
244
14
-94.042
-94
0.6293
0
868
853
14
-470.164
-470
0.6654
0
276
117
14
-18.011
-18
0.492
0
823
811
14
176.032
176
0.9635
0
635
868
14
-208.058
-208
0.4718
0
869
41
14
-352.064
-352
0.4515
0
635
244
14
13.98
13
0.4454
0
41
298
14
31.99
31
0.4537
0
244
298
14
nf_output/networking/components/component_156.graphml 0000644 0000000 0000000 00000010613 14701261010 022115 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
374.1
0.0
0.0
0
156
Casticin
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
375.107
0.0
0.0
0
156
Casticin
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
-1.007
-1
0.9466
0
392
393
156
nf_output/networking/components/component_37.graphml 0000644 0000000 0000000 00000016306 14701261011 022041 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
517.316
0.0
0.0
0
37
Ganoderic acid A
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
481.295
0.0
0.0
0
37
Ganoderic acid A
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
559.327
0.0
0.0
0
37
Cucurbitacin B
CC(=O)OC(C)(C)\\C=C\\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+
Lipids and lipid-like molecules
Steroids and steroid derivatives
Cucurbitacins
Triterpenoids
Cucurbitane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
499.305
0.0
0.0
0
37
Ganoderic acid A
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
18.011
18
0.6422
0
222
223
37
36.021
36
0.637
0
222
225
37
-42.011
-42
0.5495
0
222
745
37
nf_output/networking/components/component_33.graphml 0000644 0000000 0000000 00000010751 14701261011 022033 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
915.232
0.0
0.0
0
33
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
915.232
0.0
0.0
0
33
Trifolirhizin
OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
Phenylpropanoids and polyketides
Isoflavonoids
Furanoisoflavonoids
Isoflavonoids
Pterocarpan
Shikimates and Phenylpropanoids
0.0
0
0.8118
0
738
721
33
nf_output/networking/network.graphml 0000644 0000000 0000000 00002313736 14701260747 017062 0 ustar root root
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
517.316
0.0
0.0
0
37
Ganoderic acid A
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
448.101
0.0
0.0
0
42
Luteolin-7-glucoside
OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
199.084
0.0
0.0
0
90
( )-Cotinine
CN1C(CCC1=O)C1=CN=CC=C1
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
Organoheterocyclic compounds
Pyridines and derivatives
Pyrrolidinylpyridines
Nicotinic acid alkaloids|Ornithine alkaloids
Pyridine alkaloids|Pyrrolidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
290.09
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
255.157
0.0
0.0
0
110
n-Butyl acetate
CCCCOC(C)=O
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
Organic acids and derivatives
Carboxylic acids and derivatives
Carboxylic acid derivatives
Fatty esters
Wax monoesters
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
957.505
0.0
0.0
0
14
Madecassoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
167.056
0.0
0.0
0
16
3-Methylxanthine
CN1C2=C(NC=N2)C(=O)NC1=O
InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
396.326
0.0
0.0
0
17
Solasodine
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal alkaloids
Pseudoalkaloids
Steroidal alkaloids
Alkaloids|Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.129
0.0
0.0
0
12
3 -Hydroxytyrosol 3 -Glucuronide
C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C14H18O9/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
447.129
0.0
0.0
0
42
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
395.145
0.0
0.0
0
51
N-Acetyl Serotonin Beta-D-Glucuronide
CC(=O)NCCC1=CNC2=C1C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C18H22N2O8/c1-8(21)19-5-4-9-7-20-12-3-2-10(6-11(9)12)27-18-15(24)13(22)14(23)16(28-18)17(25)26/h2-3,6-7,13-16,18,20,22-24H,4-5H2,1H3,(H,19,21)(H,25,26)/t13-,14-,15+,16-,18+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
233.128
0.0
0.0
0
4
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.086
0.0
0.0
0
11
Hesperetin
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
413.329
0.0
0.0
0
17
Solasodine
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal alkaloids
Pseudoalkaloids
Steroidal alkaloids
Alkaloids|Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
359.147
0.0
0.0
0
41
1,3,5-Trimethoxybenzene
COC1=CC(OC)=CC(OC)=C1
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
Benzenoids
Phenol ethers
Anisoles
Phloroglucinols
Acyl phloroglucinols
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
192.042
0.0
0.0
0
32
p-Octopamine
NC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
trans-Resveratrol-4'-O-D-Glucuronide
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
Phenylpropanoids and polyketides
Stilbenes
Stilbene glycosides
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
519.201
0.0
0.0
0
8
(-)-Gossypol
CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Cadinane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
501.19
0.0
0.0
0
8
(-)-Gossypol
CC(C)C1=C2C=C(C)C(=C(O)C2=C(C=O)C(O)=C1O)C1=C(O)C2=C(C=O)C(O)=C(O)C(C(C)C)=C2C=C1C
InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Cadinane sesquiterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Genistein 7-Beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)11-7-30-13-6-10(5-12(23)14(13)15(11)24)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
341.168
0.0
0.0
0
143
Betonicine
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
619.142
0.0
0.0
0
131
Narirutin
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
204.102
0.0
0.0
0
8
3-Indolebutyric acid
OC(=O)CCCC1=CNC2=C1C=CC=C2
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
243.099
0.0
0.0
0
11
Ethyl propionate
CCOC(=O)CC
InChI=1S/C5H10O2/c1-3-5(6)7-4-2/h3-4H2,1-2H3
Organic acids and derivatives
Carboxylic acids and derivatives
Carboxylic acid derivatives
Fatty esters
Wax monoesters
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
637.419
0.0
0.0
0
23
Dihydrocapsaicin
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
103.038
0.0
0.0
0
8
2,4-Dihydroxybutanoic acid
OCCC(O)C(O)=O
InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
Organic acids and derivatives
Hydroxy acids and derivatives
Short-chain hydroxy acids and derivatives
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
233.154
0.0
0.0
0
29
Costunolide
C\\C1=C\\CC\\C(C)=C/C2OC(=O)C(=C)C2CC1
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9-
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Germacrane sesquiterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
465.212
0.0
0.0
0
108
4-hydroxyestradiol 4-O-beta-D-Glucuronide
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O
InChI=1S/C24H32O9/c1-24-9-8-11-10-4-6-15(25)20(13(10)3-2-12(11)14(24)5-7-16(24)26)32-23-19(29)17(27)18(28)21(33-23)22(30)31/h4,6,11-12,14,16-19,21,23,25-29H,2-3,5,7-9H2,1H3,(H,30,31)/t11-,12-,14+,16+,17+,18+,19-,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.086
0.0
0.0
0
10
( )-Catechin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
191.118
0.0
0.0
0
4
5-Methoxytryptamine
COC1=CC2=C(NC=C2CCN)C=C1
InChI=1S/C11H14N2O/c1-14-9-2-3-11-10(6-9)8(4-5-12)7-13-11/h2-3,6-7,13H,4-5,12H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Tryptamines and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.108
0.0
0.0
0
128
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
475.233
0.0
0.0
0
19
norethindrone b-D-Glucuronide
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35
InChI=1S/C26H34O8/c1-3-26(34-24-21(30)19(28)20(29)22(33-24)23(31)32)11-9-18-17-6-4-13-12-14(27)5-7-15(13)16(17)8-10-25(18,26)2/h1,12,15-22,24,28-30H,4-11H2,2H3,(H,31,32)/t15-,16+,17+,18-,19-,20-,21+,22-,24-,25-,26-/m0/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
341.087
0.0
0.0
0
24
Aesculin
OCC1OC(OC2=C(O)C=C3OC(=O)C=CC3=C2)C(O)C(O)C1O
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
Phenylpropanoids and polyketides
Coumarins and derivatives
Coumarin glycosides
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
247.132
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
186.091
0.0
0.0
0
8
3-Indolebutyric acid
OC(=O)CCCC1=CNC2=C1C=CC=C2
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.082
0.0
0.0
0
53
Quercetin 3-O-glucuronide
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.108
0.0
0.0
0
76
Orientin
OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC(O)=C(O)C=C1
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
374.108
0.0
0.0
0
12
Acetylsalicylic AcidAcyl-Beta-D-glucuronide
CC(=O)OC1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C15H16O10/c1-6(16)23-8-5-3-2-4-7(8)14(22)25-15-11(19)9(17)10(18)12(24-15)13(20)21/h2-5,9-12,15,17-19H,1H3,(H,20,21)/t9-,10-,11+,12-,15-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
559.327
0.0
0.0
0
37
Cucurbitacin B
CC(=O)OC(C)(C)\\C=C\\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChI=1S/C32H46O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-13,19-22,25,34-35,39H,11,14-16H2,1-9H3/b13-12+
Lipids and lipid-like molecules
Steroids and steroid derivatives
Cucurbitacins
Triterpenoids
Cucurbitane triterpenoids|Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
597.181
0.0
0.0
0
66
Eriocitrin
[H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
Benzenoids
Naphthalenes
Phenylnaphthalenes
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
302.043
0.0
0.0
0
88
Morin
OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
505.176
0.0
0.0
0
24
Maltotriose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Disaccharides|Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
247.107
0.0
0.0
0
102
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.134
0.0
0.0
0
53
Cotinine N-Alpha-D-Glucuronide
CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@@H]3C(C([C@@H](C(O3)C(=O)[O-])O)O)O
InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11?,12-,13?,14?,15-/m0/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
417.118
0.0
0.0
0
76
Puerarin
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC=C(C(=O)C2=CC=C1O)C1=CC=C(O)C=C1
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid C-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
280.092
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
489.357
0.0
0.0
0
14
Asiatic acid
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
635.137
0.0
0.0
0
131
Eriocitrin
[H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
Benzenoids
Naphthalenes
Phenylnaphthalenes
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
147.065
0.0
0.0
0
26
L-Iditol
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
316.103
0.0
0.0
0
12
Benzoic Acid Acyl-b-D-glucuronide
C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C13H14O8/c14-7-8(15)10(11(17)18)20-13(9(7)16)21-12(19)6-4-2-1-3-5-6/h1-5,7-10,13-16H,(H,17,18)/t7-,8-,9+,10-,13-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
457.17
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
171.138
0.0
0.0
0
83
delta-Decalactone
CCCCCC1CCCC(=O)O1
InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
Organoheterocyclic compounds
Lactones
Delta valerolactones
Fatty esters
Lactones
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
319.045
0.0
0.0
0
88
Myricetin
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C(O)=C2)=C1
InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
277.179
0.0
0.0
0
95
Gingerol
CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
Benzenoids
Phenols
Methoxyphenols
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.058
0.0
0.0
0
61
1,5-Anhydrosorbitol
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
610.19
0.0
0.0
0
66
Hesperetin 7-neohesperidoside
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
603.168
0.0
0.0
0
58
Naringin
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
626.353
0.0
0.0
0
27
Glycohyodeoxycholic Acid 3-O-Beta-Glucuronide Disodium Salt
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C32H51NO11/c1-15(4-7-23(35)33-14-24(36)37)18-5-6-19-17-13-22(34)21-12-16(8-10-32(21,3)20(17)9-11-31(18,19)2)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16?,17+,18-,19+,20+,21+,22+,25+,26+,27-,28+,30-,31-,32-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
486.972
0.0
0.0
0
68
Triclosan O-beta-D-Glucuronide
C1=CC(=C(C=C1Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC3=C(C=C(C=C3)Cl)Cl
InChI=1S/C18H15Cl3O8/c19-7-1-3-10(9(21)5-7)27-11-4-2-8(20)6-12(11)28-18-15(24)13(22)14(23)16(29-18)17(25)26/h1-6,13-16,18,22-24H,(H,25,26)/t13-,14-,15+,16-,18+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
98
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
330.118
0.0
0.0
0
12
Dopamine 3-Beta-D-Glucuronide
C1=CC(=C(C=C1CCN)O[C@H]2C(C([C@@H](C(O2)C(=O)O)O)O)O)O
InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(16)8(5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9?,10-,11?,12?,14+/m0/s1
nan
nan
nan
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.161
0.0
0.0
0
30
Rutin
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
453.336
0.0
0.0
0
14
Glycyrrhetinic acid
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.102
0.0
0.0
0
49
Neochlorogenic acid
OC1CC(O)(CC(OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)C1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
177.102
0.0
0.0
0
18
( )-Cotinine
CN1C(CCC1=O)C1=CN=CC=C1
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
Organoheterocyclic compounds
Pyridines and derivatives
Pyrrolidinylpyridines
Nicotinic acid alkaloids|Ornithine alkaloids
Pyridine alkaloids|Pyrrolidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
160.133
0.0
0.0
0
29
DL-2-Aminooctanoic acid
CCCCCCC(N)C(O)=O
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates|Small peptides
Amino fatty acids|Aminoacids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
228.079
0.0
0.0
0
77
Resveratrol
OC1=CC=C(\\C=C\\C2=CC(O)=CC(O)=C2)C=C1
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
nan
nan
nan
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
184.986
0.0
0.0
0
94
Di-2-propenyl disulfide, 9CI
C=CCSSCC=C
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
nan
nan
nan
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
527.049
0.0
0.0
0
119
Genistein 7-Beta-D-Glucuronide 4 -Sulfate
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O
InChI=1S/C21H18O14S/c22-12-5-10(33-21-18(26)16(24)17(25)19(34-21)20(27)28)6-13-14(12)15(23)11(7-32-13)8-1-3-9(4-2-8)35-36(29,30)31/h1-7,16-19,21-22,24-26H,(H,27,28)(H,29,30,31)/t16-,17-,18+,19-,21+/m0/s1
nan
nan
nan
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
239.091
0.0
0.0
0
86
3,4,5-Trimethoxycinnamic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1OC
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
120.066
0.0
0.0
0
8
L-Allothreonine
C[C@H](O)[C@H](N)C(O)=O
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
463.087
0.0
0.0
0
53
Luteolin 7-O-Glucuronide
C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI=1S/C21H18O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-24,26-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
229.122
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
102.054
0.0
0.0
0
8
L-Allothreonine
C[C@H](O)[C@H](N)C(O)=O
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
609.181
0.0
0.0
0
30
Diosmin
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.341
0.0
0.0
0
14
6beta-Hydroxyasiatic acid
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
981.503
0.0
0.0
0
52
Asiaticoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
207.065
0.0
0.0
0
50
Scoparone
COC1=C(OC)C=C2C=CC(=O)OC2=C1
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
nan
nan
nan
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
259.104
0.0
0.0
0
6
AICA-riboside
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
nan
nan
nan
Nucleosides
nan
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.157
0.0
0.0
0
110
2-Ethylbutyric Acid
CCC(CC)C(O)=O
InChI=1S/C6H12O2/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Branched fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.102
0.0
0.0
0
49
Cryptochlorogenic acid
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
332.134
0.0
0.0
0
12
Tyrosol Glucuronide
C1=CC(=CC=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H18O8/c15-6-5-7-1-3-8(4-2-7)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h1-4,9-12,14-18H,5-6H2,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
162.032
0.0
0.0
0
11
Umbelliferone
OC1=CC2=C(C=C1)C=CC(=O)O2
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
238.084
0.0
0.0
0
86
3,4,5-Trimethoxycinnamic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1OC
InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
193.099
0.0
0.0
0
18
(S)-Citronellal
C[C@H](CCC=C(C)C)CC=O
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
Acyclic monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
106
5,7-Dihydroxyflavone
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
411.126
0.0
0.0
0
45
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
410.173
0.0
0.0
0
35
alpha-Mangostin
COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C
InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
Organoheterocyclic compounds
Benzopyrans
1-benzopyrans
Xanthones
Plant xanthones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
415.321
0.0
0.0
0
17
Diosgenin
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Steroids
Spirostane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
302.123
0.0
0.0
0
12
P-cresol glucuronide
CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C13H16O7/c1-6-2-4-7(5-3-6)19-13-10(16)8(14)9(15)11(20-13)12(17)18/h2-5,8-11,13-16H,1H3,(H,17,18)/t8-,9-,10+,11-,13+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
193.05
0.0
0.0
0
32
Scopoletin
COC1=C(O)C=C2OC(=O)C=CC2=C1
InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
151.037
0.0
0.0
0
72
3-Hydroxy-4,5-dimethyl-2(5H)-furanone
CC1OC(=O)C(O)=C1C
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3
Organoheterocyclic compounds
Dihydrofurans
Furanones
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
245.077
0.0
0.0
0
79
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
224.068
0.0
0.0
0
132
Sinapic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
205.195
0.0
0.0
0
135
trans-Nerolidol
CC(C)=CCCC(C)=CCCC(C)(O)C=C
InChI=1S/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids|Monoterpenoids
Acyclic monoterpenoids|Farnesane sesquiterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
602.353
0.0
0.0
0
89
Beta-Muricholic Acid Glucuronide Conjugate 4
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI=1S/C30H48O11/c1-13(4-7-19(32)40-28-25(37)23(35)24(36)26(41-28)27(38)39)15-5-6-16-20-17(9-11-29(15,16)2)30(3)10-8-14(31)12-18(30)21(33)22(20)34/h13-18,20-26,28,31,33-37H,4-12H2,1-3H3,(H,38,39)/t13-,14-,15-,16+,17+,18+,20+,21+,22-,23+,24+,25-,26+,28-,29-,30-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
225.076
0.0
0.0
0
132
Sinapic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
227.066
0.0
0.0
0
79
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
465.212
0.0
0.0
0
14
Estriol 16 -( -D-Glucuronide)
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI=1S/C24H32O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-21,23,25-29H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
275.103
0.0
0.0
0
64
Trigonelline
C[N+]1=CC=CC(=C1)C([O-])=O
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
915.232
0.0
0.0
0
33
Trifolirhizin
OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
Phenylpropanoids and polyketides
Isoflavonoids
Furanoisoflavonoids
Isoflavonoids
Pterocarpan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
354.095
0.0
0.0
0
2
Neochlorogenic acid
OC1CC(O)(CC(OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)C1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.144
0.0
0.0
0
78
Agnuside
OCC1OC(OC2OC=CC3C(O)C=C(COC(=O)C4=CC=C(O)C=C4)C23)C(O)C(O)C1O
InChI=1S/C22H26O11/c23-8-15-17(26)18(27)19(28)22(32-15)33-21-16-11(7-14(25)13(16)5-6-30-21)9-31-20(29)10-1-3-12(24)4-2-10/h1-7,13-19,21-28H,8-9H2
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.05
0.0
0.0
0
88
Morin
OC1=CC(O)=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C15H10O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
357.082
0.0
0.0
0
124
Caffeic Acid 3-beta-D-Glucuronide
C1=CC(=C(C=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C15H16O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1-5,10-13,15-16,19-21H,(H,17,18)(H,22,23)/b4-2+/t10-,11-,12+,13-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
431.097
0.0
0.0
0
53
Chrysin 7-Glucuronide
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O10/c22-11-6-10(29-21-18(26)16(24)17(25)19(31-21)20(27)28)7-14-15(11)12(23)8-13(30-14)9-4-2-1-3-5-9/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
413.105
0.0
0.0
0
39
Monotropein
OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
823.411
0.0
0.0
0
14
Glycyrrhizin
CC1(C)C(CCC2(C)C1CCC1(C)C2C(=O)C=C2C3CC(C)(CCC3(C)CCC12C)C(O)=O)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O)C(O)=O
InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
514.338
0.0
0.0
0
27
Pregnanediol-3-Glucuronide
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C)O
InChI=1S/C27H44O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h13-23,25,28-31H,4-12H2,1-3H3,(H,32,33)/t13-,14+,15+,16-,17+,18-,19-,20-,21-,22+,23-,25+,26-,27+/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
511.054
0.0
0.0
0
119
Daidzein7-Beta-D-Glucuronide4 -SulfateDisodiumSalt
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O
InChI=1S/C21H18O13S/c22-15-12-6-5-11(32-21-18(25)16(23)17(24)19(33-21)20(26)27)7-14(12)31-8-13(15)9-1-3-10(4-2-9)34-35(28,29)30/h1-8,16-19,21,23-25H,(H,26,27)(H,28,29,30)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
155.034
0.0
0.0
0
8
2,4-Dihydroxybenzoic Acid
OC(=O)C1=C(O)C=C(O)C=C1
InChI=1S/C7H6O4/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,8-9H,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.086
0.0
0.0
0
10
(-)-Epicatechin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
633.143
0.0
0.0
0
58
Rutin
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
259.079
0.0
0.0
0
87
Propyl Beta-D-Glucuronide
CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI=1S/C9H16O7/c1-2-3-15-9-6(12)4(10)5(11)7(16-9)8(13)14/h4-7,9-12H,2-3H2,1H3,(H,13,14)/t4-,5-,6+,7-,9+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
153.055
0.0
0.0
0
11
2',4'-Dihydroxyacetophenone
OCC(=O)C1=CC=C(O)C=C1
InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
749.25
0.0
0.0
0
8
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.071
0.0
0.0
0
50
Angelicin
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
447.092
0.0
0.0
0
53
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
647.379
0.0
0.0
0
14
Glycyrrhetic Acid 3-O-Beta-D-Glucuronide
C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
581.188
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.113
0.0
0.0
0
53
Genistin
OCC1OC(OC2=CC(O)=C3C(=O)C(=COC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
959.521
0.0
0.0
0
14
Asiaticoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O19/c1-20-10-13-48(15-14-46(6)23(29(48)21(20)2)8-9-28-44(4)16-24(51)39(60)45(5,19-50)27(44)11-12-47(28,46)7)43(61)67-42-36(58)33(55)31(53)26(65-42)18-62-40-37(59)34(56)38(25(17-49)64-40)66-41-35(57)32(54)30(52)22(3)63-41/h8,20-22,24-42,49-60H,9-19H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
319.186
0.0
0.0
0
143
Betonicine
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O
InChI=1S/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m1/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
437.144
0.0
0.0
0
10
Phloridzin
OC[C@H]1O[C@@H](OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H24O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-2,4-5,7-8,16,18-24,26-29H,3,6,9H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
359.149
0.0
0.0
0
41
(-)-Matairesinol
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
215.118
0.0
0.0
0
4
Harmaline
COC1=CC2=C(C=C1)C1=C(N2)C(C)=NCC1
InChI=1S/C13H14N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-4,7,15H,5-6H2,1-2H3
nan
nan
nan
Tryptophan alkaloids
Carboline alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
458.166
0.0
0.0
0
24
Amygdalin
OCC1OC(OCC2OC(OC(C#N)C3=CC=CC=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
184.985
0.0
0.0
0
94
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
481.166
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
201.984
0.0
0.0
0
102
Cysteine-S-sulfate
N[C@@H](CSS(O)(=O)=O)C(O)=O
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
332.092
0.0
0.0
0
62
Sanguinarine
C[N+]1=C2C3=CC4=C(OCO4)C=C3C=CC2=C2C=CC3=C(OCO3)C2=C1
InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
Alkaloids and derivatives
Benzophenanthridine alkaloids
Quaternary benzophenanthridine alkaloids
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
581.186
0.0
0.0
0
66
Narirutin
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
232.121
0.0
0.0
0
4
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
465.103
0.0
0.0
0
24
Quercetin 3-galactoside
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
368.126
0.0
0.0
0
11
Curcumin
COC1=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
270.118
0.0
0.0
0
12
Propylene Glycol 1-Glucuronide (MixtureofDiastereomers)
CC(COC1C(C(C(C(O1)C(=O)O)O)O)O)O
InChI=1S/C9H16O8/c1-3(10)2-16-9-6(13)4(11)5(12)7(17-9)8(14)15/h3-7,9-13H,2H2,1H3,(H,14,15)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
nan
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
605.311
0.0
0.0
0
10
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
499.305
0.0
0.0
0
37
Ganoderic acid A
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
313.145
0.0
0.0
0
7
3-Indoleacetonitrile
N#CCC1=CNC2=C1C=CC=C2
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Small peptides
Aminoacids
Amino acids and Peptides|Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
330.118
0.0
0.0
0
12
Dopamine 4-Beta-D-Glucuronide
C1=CC(=C(C=C1CCN)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H19NO8/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14,16-19H,3-4,15H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
218.067
0.0
0.0
0
147
Neopterin
NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Pseudoalkaloids
pteridine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
626.354
0.0
0.0
0
27
Glycochenodeoxycholic Acid-3-O-Beta-glucuronide
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
661.395
0.0
0.0
0
14
Gypsogenin-3-O-glucuronide
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O
InChI=1S/C37H56O10/c1-32(2)14-16-37(31(43)44)17-15-35(5)20(21(37)18-32)8-9-23-33(3)12-11-24(34(4,19-38)22(33)10-13-36(23,35)6)46-30-27(41)25(39)26(40)28(47-30)29(42)45-7/h8,19,21-28,30,39-41H,9-18H2,1-7H3,(H,43,44)/t21-,22+,23+,24-,25-,26-,27+,28-,30+,33-,34-,35+,36+,37-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
165.069
0.0
0.0
0
102
S-(2-Aminoethyl)-L-cysteine
NCCSCC(N)C(O)=O
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
cis Resveratrol 4 -O-Beta-D-Glucuronide
C1=CC(=CC=C1/C=C\\C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C20H20O9/c21-12-7-11(8-13(22)9-12)2-1-10-3-5-14(6-4-10)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1-/t15-,16-,17+,18-,20+/m0/s1
Phenylpropanoids and polyketides
Stilbenes
Stilbene glycosides
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
186.002
0.0
0.0
0
25
3-Methylsulfinylpropyl isothiocyanate
CS(=O)CCCN=C=S
InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
328.154
0.0
0.0
0
84
Boldine
COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3
nan
nan
nan
Tyrosine alkaloids
Aporphine alkaloids|Isoquinoline alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.039
0.0
0.0
0
11
Umbelliferone
OC1=CC2=C(C=C1)C=CC(=O)O2
InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
Phenylpropanoids and polyketides
Coumarins and derivatives
Hydroxycoumarins
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
388.124
0.0
0.0
0
12
Ferulic Acid 4-O-beta-D-Glucuronide
COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C16H18O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)/b5-3+/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
157.097
0.0
0.0
0
13
N2-Acetylornithine
CC(=O)N[C@@H](CCCN)C(O)=O
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
269.044
0.0
0.0
0
11
Coumesterol
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Coumestans
Isoflavonoids
Coumestan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
419.134
0.0
0.0
0
127
Aloin
OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
nan
nan
nan
Polycyclic aromatic polyketides
Anthraquinones and anthrones
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.258
0.0
0.0
0
135
Terpinolene
CC(C)=C1CCC(C)=CC1
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
394.142
0.0
0.0
0
74
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
290.175
0.0
0.0
0
109
Atropine
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
nan
nan
nan
Ornithine alkaloids
Tropane alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
953.726
0.0
0.0
0
51
Thyroxine 4 -O-beta-D-Glucuronide
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I)I)C[C@@H](C(=O)O)N
InChI=1S/C21H19I4NO10/c22-8-1-6(3-12(26)19(30)31)2-9(23)16(8)34-7-4-10(24)17(11(25)5-7)35-21-15(29)13(27)14(28)18(36-21)20(32)33/h1-2,4-5,12-15,18,21,27-29H,3,26H2,(H,30,31)(H,32,33)/t12-,13-,14-,15+,18-,21+/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
127.039
0.0
0.0
0
46
Maltol
CC1=C(O)C(=O)C=CO1
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Baicalin
C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
310.092
0.0
0.0
0
108
4-HydroxyindoleO-b-D-Glucuronide
C1=CC2=C(C=CN2)C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-3-1-2-7-6(8)4-5-15-7/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
nan
nan
nan
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
482.121
0.0
0.0
0
60
Silibinin
COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
nan
nan
nan
Lignans|Flavonoids
Dihydroflavonols|Flavonolignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
50
Genistein
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
247.144
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
553.337
0.0
0.0
0
14
lithocholic acid 3-O-glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C
InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17+,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
211.083
0.0
0.0
0
16
1,3,7-Trimethyluric acid
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.197
0.0
0.0
0
66
Hesperidine
COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
285.148
0.0
0.0
0
10
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
184.985
0.0
0.0
0
94
Di-2-propenyl disulfide, 9CI
C=CCSSCC=C
InChI=1S/C6H10S2/c1-3-5-7-8-6-4-2/h3-4H,1-2,5-6H2
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.055
0.0
0.0
0
11
Luteolin
OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
516.127
0.0
0.0
0
49
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
229.086
0.0
0.0
0
11
Resveratrol
OC1=CC=C(\\C=C\\C2=CC(O)=CC(O)=C2)C=C1
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
nan
nan
nan
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
268.037
0.0
0.0
0
11
Coumesterol
OC1=CC2=C(C=C1)C1=C(O2)C2=C(OC1=O)C=C(O)C=C2
InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Coumestans
Isoflavonoids
Coumestan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
581.186
0.0
0.0
0
66
Naringin
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=CC(O)=C3C(=O)C[C@H](OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
214.107
0.0
0.0
0
29
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
321.097
0.0
0.0
0
108
1-Naphthol Beta-D-Glucuronide
C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C16H16O7/c17-11-12(18)14(15(20)21)23-16(13(11)19)22-10-7-3-5-8-4-1-2-6-9(8)10/h1-7,11-14,16-19H,(H,20,21)/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
459.184
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
397.111
0.0
0.0
0
39
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.201
0.0
0.0
0
14
Estrone-3-Glucuronide
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
450.139
0.0
0.0
0
7
monobenzyl phthalate b-D-glucuronide
C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C21H20O10/c22-14-15(23)17(18(25)26)30-21(16(14)24)31-20(28)13-9-5-4-8-12(13)19(27)29-10-11-6-2-1-3-7-11/h1-9,14-17,21-24H,10H2,(H,25,26)/t14-,15-,16+,17-,21-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.075
0.0
0.0
0
10
(-)-Epicatechin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
252.078
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
205.06
0.0
0.0
0
45
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
649.218
0.0
0.0
0
24
Maltotetraose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
154.086
0.0
0.0
0
8
p-Octopamine
NC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
285.076
0.0
0.0
0
115
Biochanin A
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
269.126
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
199.021
0.0
0.0
0
90
D-Glucurono-6,3-lactone
O[C@@H]1O[C@@H]2[C@@H](O)C(=O)O[C@@H]2[C@H]1O
InChI=1S/C6H8O6/c7-1-3-4(12-5(1)9)2(8)6(10)11-3/h1-5,7-9H/t1-,2-,3-,4-,5-/m1/s1
Organoheterocyclic compounds
Furofurans
Isosorbides
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
309.178
0.0
0.0
0
81
Proline Beta
C[N+]1(C)CCC[C@H]1C([O-])=O
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
341.138
0.0
0.0
0
41
(-)-Matairesinol
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
186.983
0.0
0.0
0
25
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
269.081
0.0
0.0
0
115
Formononetin
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
206.067
0.0
0.0
0
45
Lipoamide
NC(=O)CCCCC1CCSS1
InChI=1S/C8H15NOS2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H2,9,10)
Organoheterocyclic compounds
Dithiolanes
Lipoamides
Fatty amides
Primary amides
Fatty acids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
553.337
0.0
0.0
0
14
lithocholic Acid 24-Acyl-O-beta-D-glucuronide
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C
InChI=1S/C30H48O9/c1-15(4-9-22(32)38-28-25(35)23(33)24(34)26(39-28)27(36)37)19-7-8-20-18-6-5-16-14-17(31)10-12-29(16,2)21(18)11-13-30(19,20)3/h15-21,23-26,28,31,33-35H,4-14H2,1-3H3,(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
192.042
0.0
0.0
0
32
p-Octopamine
NC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.993
0.0
0.0
0
25
Benzyl isothiocyanate
S=C=NCC1=CC=CC=C1
InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
159.026
0.0
0.0
0
8
Threonic acid
C(C(C(C(=O)O)O)O)O
InChI=1S/C4H8O5/c5-1-2(6)3(7)4(8)9/h2-3,5-7H,1H2,(H,8,9)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Fatty Acids and Conjugates|Saccharides
Hydroxy fatty acids|Monosaccharides
Carbohydrates|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
285.137
0.0
0.0
0
44
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
306.206
0.0
0.0
0
23
Capsaicin
COC1=C(O)C=CC(CNC(=O)CCCC\\C=C\\C(C)C)=C1
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
453.336
0.0
0.0
0
14
Asiatic acid
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
463.087
0.0
0.0
0
53
Kaempferol 3-glucuronide
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
167.056
0.0
0.0
0
16
7-Methylxanthine
CN1C=NC2=C1C(=O)NC(=O)N2
InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
310.092
0.0
0.0
0
73
Indoxyl glucuronide
C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
411.18
0.0
0.0
0
35
alpha-Mangostin
COC1=C(O)C=C2OC3=C(C(O)=C(CC=C(C)C)C(O)=C3)C(=O)C2=C1CC=C(C)C
InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
Organoheterocyclic compounds
Benzopyrans
1-benzopyrans
Xanthones
Plant xanthones
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
167.056
0.0
0.0
0
16
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
227.177
0.0
0.0
0
130
-Caryophyllene
[H][C@]12CC(C)(C)[C@]1([H])CC\\C(C)=C\\CCC2=C
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Caryophyllane sesquiterpenoids
Terpenoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
199.083
0.0
0.0
0
90
( )-Cotinine
CN1C(CCC1=O)C1=CN=CC=C1
InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3
Organoheterocyclic compounds
Pyridines and derivatives
Pyrrolidinylpyridines
Nicotinic acid alkaloids|Ornithine alkaloids
Pyridine alkaloids|Pyrrolidine alkaloids
Alkaloids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
167.07
0.0
0.0
0
22
Tropate
OCC(C(O)=O)C1=CC=CC=C1
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Organic acids and derivatives
Hydroxy acids and derivatives
Beta hydroxy acids and derivatives
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
175.108
0.0
0.0
0
13
N2-Acetylornithine
CC(=O)N[C@@H](CCCN)C(O)=O
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
499.123
0.0
0.0
0
49
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.075
0.0
0.0
0
8
Cassiastearoptene
COC1=CC=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
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
472.218
0.0
0.0
0
7
mono-2-ethylhexyl phthalate glucuronide
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C22H30O10/c1-3-5-8-12(4-2)11-30-20(28)13-9-6-7-10-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h6-7,9-10,12,15-18,22-25H,3-5,8,11H2,1-2H3,(H,26,27)/t12?,15-,16-,17+,18-,22-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.347
0.0
0.0
0
14
Glycyrrhetinic acid
CC1(C)[C@@H](O)CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(O)=O
InChI=1S/C30H46O4/c1-25(2)21-8-11-30(7)23(28(21,5)10-9-22(25)32)20(31)16-18-19-17-27(4,24(33)34)13-12-26(19,3)14-15-29(18,30)6/h16,19,21-23,32H,8-15,17H2,1-7H3,(H,33,34)/t19?,21?,22-,23?,26+,27-,28-,29+,30+/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.076
0.0
0.0
0
11
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
190.086
0.0
0.0
0
133
Methyl 3-indolyacetate
COC(=O)CC1=CNC2=C1C=CC=C2
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Indolyl carboxylic acids and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
205.195
0.0
0.0
0
70
( )- -Bisabolol
[H][C@@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Bisabolane sesquiterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
377.101
0.0
0.0
0
147
1-Hydroxypyrene beta-D-Glucuronide
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI=1S/C22H18O7/c23-17-18(24)20(21(26)27)29-22(19(17)25)28-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9,17-20,22-25H,(H,26,27)/t17-,18-,19+,20-,22+/m0/s1
nan
nan
nan
Phenanthrenoids
Phenanthrenes
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
154.027
0.0
0.0
0
8
Gentisic acid
OC(=O)C1=C(O)C=CC(O)=C1
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
586.358
0.0
0.0
0
27
Ursodeoxycholic Acid-3-O-Beta-D-glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C30H48O10/c1-14(4-7-21(32)33)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(12-15(29)13-20(22)31)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-20,22-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.1
0.0
0.0
0
9
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
150.091
0.0
0.0
0
11
D-synephrine
CNC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
167.07
0.0
0.0
0
22
Tropate
OCC(C(O)=O)C1=CC=CC=C1
InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
Organic acids and derivatives
Hydroxy acids and derivatives
Beta hydroxy acids and derivatives
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
215.142
0.0
0.0
0
29
Costunolide
C\\C1=C\\CC\\C(C)=C/C2OC(=O)C(=C)C2CC1
InChI=1S/C15H20O2/c1-10-5-4-6-11(2)9-14-13(8-7-10)12(3)15(16)17-14/h5,9,13-14H,3-4,6-8H2,1-2H3/b10-5-,11-9-
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Germacrane sesquiterpenoids
Terpenoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
104.071
0.0
0.0
0
13
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
156.069
0.0
0.0
0
139
3-Indoleacetonitrile
N#CCC1=CNC2=C1C=CC=C2
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Small peptides
Aminoacids
Amino acids and Peptides|Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
181.071
0.0
0.0
0
16
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
354.118
0.0
0.0
0
51
5-HydroxyTryptophol beta-D-Glucuronide
C1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=CN2)CCO
InChI=1S/C16H19NO8/c18-4-3-7-6-17-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-6,11-14,16-21H,3-4H2,(H,22,23)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
275.091
0.0
0.0
0
10
Phloretin
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2
Phenylpropanoids and polyketides
Linear 1,3-diarylpropanoids
Chalcones and dihydrochalcones
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
395.11
0.0
0.0
0
65
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
254.058
0.0
0.0
0
106
5,7-Dihydroxyflavone
OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=CC=C1
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
401.123
0.0
0.0
0
127
Aloin
OCC1OC(C(O)C(O)C1O)C1C2=C(C(O)=CC=C2)C(=O)C2=C1C=C(CO)C=C2O
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2
nan
nan
nan
Polycyclic aromatic polyketides
Anthraquinones and anthrones
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
469.331
0.0
0.0
0
14
6beta-Hydroxyasiatic acid
[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CCC2[C@@]3(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C3[C@H](O)C[C@@]12C)C(O)=O
InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21?,22+,23?,24+,26-,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
517.2
0.0
0.0
0
6
AICA-riboside
NC(=O)C1=C(N)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChI=1S/C9H14N4O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-16H,1,10H2,(H2,11,17)/t3-,5-,6-,9-/m1/s1
nan
nan
nan
Nucleosides
nan
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
258.11
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
687.286
0.0
0.0
0
41
Secoisolariciresinol diglucoside
COC1=CC(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C32H46O16/c1-43-21-9-15(3-5-19(21)35)7-17(13-45-31-29(41)27(39)25(37)23(11-33)47-31)18(8-16-4-6-20(36)22(10-16)44-2)14-46-32-30(42)28(40)26(38)24(12-34)48-32/h3-6,9-10,17-18,23-42H,7-8,11-14H2,1-2H3
nan
nan
nan
Lignans
Arylnaphthalene and aryltetralin lignans|Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
149.023
0.0
0.0
0
50
Phthalic acid
OC(=O)C1=CC=CC=C1C(O)=O
InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Apigenin4'-O-b-D-Glucuronide
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H18O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.227
0.0
0.0
0
129
4 -O-BenzylBisphenolABeta-D-Glucuronide
CC(C)(C1=CC=C(C=C1)OCC2=CC=CC=C2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C28H30O8/c1-28(2,18-8-12-20(13-9-18)34-16-17-6-4-3-5-7-17)19-10-14-21(15-11-19)35-27-24(31)22(29)23(30)25(36-27)26(32)33/h3-15,22-25,27,29-31H,16H2,1-2H3,(H,32,33)/t22-,23-,24+,25-,27+/m0/s1
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.083
0.0
0.0
0
12
3,4-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide
C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C13H14O10/c14-5-2-1-4(11(18)19)3-6(5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1
Phenylpropanoids and polyketides
Tannins
Hydrolyzable tannins
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
443.097
0.0
0.0
0
10
( )-Epicatechin gallate
OC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC=C(O)C(O)=C1
InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
301.109
0.0
0.0
0
11
Berberine
COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC
InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
414.337
0.0
0.0
0
17
Solasodine
CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1
InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal alkaloids
Pseudoalkaloids
Steroidal alkaloids
Alkaloids|Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
465.25
0.0
0.0
0
4
Melatonin
COC1=CC2=C(NC=C2CCNC(C)=O)C=C1
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
120.08
0.0
0.0
0
78
2-Hydroxyphenethylamine
NCC(O)C1=CC=CC=C1
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
Organic nitrogen compounds
Organonitrogen compounds
Amines
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
50
Daidzein
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
374.1
0.0
0.0
0
156
Casticin
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
416.155
0.0
0.0
0
7
monobutyl phthalate acyl-b-D-glucuronide
CCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C18H22O10/c1-2-3-8-26-16(24)9-6-4-5-7-10(9)17(25)28-18-13(21)11(19)12(20)14(27-18)15(22)23/h4-7,11-14,18-21H,2-3,8H2,1H3,(H,22,23)/t11-,12-,13+,14-,18-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.153
0.0
0.0
0
41
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
284.068
0.0
0.0
0
115
Biochanin A
COC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
222.068
0.0
0.0
0
106
Flavone
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
406.126
0.0
0.0
0
125
(S)-Naproxen Acyl-Beta-D-glucuronide
C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C20H22O9/c1-9(10-3-4-12-8-13(27-2)6-5-11(12)7-10)19(26)29-20-16(23)14(21)15(22)17(28-20)18(24)25/h3-9,14-17,20-23H,1-2H3,(H,24,25)/t9-,14-,15-,16+,17-,20-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.128
0.0
0.0
0
67
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
289.07
0.0
0.0
0
10
(-)-Epigallocatechin
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
537.195
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
171.026
0.0
0.0
0
83
Citramalic acid
CC(O)(CC(O)=O)C(O)=O
InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.105
0.0
0.0
0
128
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
133.065
0.0
0.0
0
62
1,3,5-Trimethoxybenzene
COC1=CC(OC)=CC(OC)=C1
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
Benzenoids
Phenol ethers
Anisoles
Phloroglucinols
Acyl phloroglucinols
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.055
0.0
0.0
0
88
Kaempferol
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
259.169
0.0
0.0
0
70
Gingerol
CCCCCC(O)CC(=O)CCC1=CC=C(O)C(OC)=C1
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
Benzenoids
Phenols
Methoxyphenols
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
203.095
0.0
0.0
0
8
3-Indolebutyric acid
OC(=O)CCCC1=CNC2=C1C=CC=C2
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
325.143
0.0
0.0
0
10
(R)-Glabridin
CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2
InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3
Phenylpropanoids and polyketides
Isoflavonoids
Pyranoisoflavonoids
Isoflavonoids
Isoflavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
598.213
0.0
0.0
0
129
BisphenolABis-(b-D-glucuronide)
CC(C)(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=C(C=C3)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C27H32O14/c1-27(2,11-3-7-13(8-4-11)38-25-19(32)15(28)17(30)21(40-25)23(34)35)12-5-9-14(10-6-12)39-26-20(33)16(29)18(31)22(41-26)24(36)37/h3-10,15-22,25-26,28-33H,1-2H3,(H,34,35)(H,36,37)/t15-,16?,17-,18-,19+,20?,21-,22-,25+,26+/m0/s1
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.108
0.0
0.0
0
30
Quercitrin
C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
286.048
0.0
0.0
0
50
Luteolin
OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
449.217
0.0
0.0
0
108
Estradiol 3-( -D-Glucuronide)
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI=1S/C24H32O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,17+,18+,19+,20-,21+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
377.081
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.405
0.0
0.0
0
23
Capsaicin
COC1=C(O)C=CC(CNC(=O)CCCC\\C=C\\C(C)C)=C1
InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
515.228
0.0
0.0
0
56
Nomilin
CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(OC(=O)C5OC345)C3=COC=C3)C12C
InChI=1S/C28H34O9/c1-14(29)34-19-12-20(31)36-24(2,3)17-11-18(30)27(6)16(26(17,19)5)7-9-25(4)21(15-8-10-33-13-15)35-23(32)22-28(25,27)37-22/h8,10,13,16-17,19,21-22H,7,9,11-12H2,1-6H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Limonoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
459.092
0.0
0.0
0
10
(-)-Epigallocatechin-3-gallate
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1
InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
165.055
0.0
0.0
0
8
m-Coumaric acid
OC(=O)\\C=C\\C1=CC(O)=CC=C1
InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12)/b5-4+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
197.09
0.0
0.0
0
9
L-Theanine
CCNC(=O)CC[C@H](N)C(O)=O
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids|Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
190.086
0.0
0.0
0
133
Methyl 3-indolyacetate
COC(=O)CC1=CNC2=C1C=CC=C2
InChI=1S/C11H11NO2/c1-14-11(13)6-8-7-12-10-5-3-2-4-9(8)10/h2-5,7,12H,6H2,1H3
Organoheterocyclic compounds
Indoles and derivatives
Indolyl carboxylic acids and derivatives
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
171.026
0.0
0.0
0
83
Citramalic acid
CC(O)(CC(O)=O)C(O)=O
InChI=1S/C5H8O5/c1-5(10,4(8)9)2-3(6)7/h10H,2H2,1H3,(H,6,7)(H,8,9)
Lipids and lipid-like molecules
Fatty Acyls
Fatty acids and conjugates
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
565.134
0.0
0.0
0
10
Theaflavin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.118
0.0
0.0
0
66
Hesperetin 3 -O-Beta-D-Glucuronide
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
139.039
0.0
0.0
0
50
3,4-Dihydroxybenzaldehyde
OC1=CC=C(C=O)C=C1O
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
Organic oxygen compounds
Organooxygen compounds
Carbonyl compounds
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
390.135
0.0
0.0
0
12
Dihydro Isoferulic Acid 3-O-beta-D-Glucuronide
COC1=C(C=C(C=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C16H20O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
767.231
0.0
0.0
0
65
Tangeretin
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC)=C(OC)C(OC)=C2O1
InChI=1S/C20H20O7/c1-22-12-8-6-11(7-9-12)14-10-13(21)15-16(23-2)18(24-3)20(26-5)19(25-4)17(15)27-14/h6-10H,1-5H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
422.181
0.0
0.0
0
129
BisphenolABeta-D-Glucuronide
CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C21H24O8/c1-21(2,11-3-7-13(22)8-4-11)12-5-9-14(10-6-12)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h3-10,15-18,20,22-25H,1-2H3,(H,26,27)/t15-,16-,17+,18-,20+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.039
0.0
0.0
0
11
Angelicin
[H]C1=C([H])C2=C(O1)C([H])=C([H])C1=C2OC(=O)C([H])=C1[H]
InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
571.28
0.0
0.0
0
44
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
183.051
0.0
0.0
0
16
1-Methyluric acid
CN1C(=O)NC2=C(NC(=O)N2)C1=O
InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
286.048
0.0
0.0
0
88
Kaempferol
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
207.065
0.0
0.0
0
8
Sinapic acid
COC1=CC(\\C=C\\C(O)=O)=CC(OC)=C1O
InChI=1S/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+
Phenylpropanoids and polyketides
Cinnamic acids and derivatives
Hydroxycinnamic acids and derivatives
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
270.053
0.0
0.0
0
50
Genistein
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
689.211
0.0
0.0
0
39
Maltotetraose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Polysaccharides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.134
0.0
0.0
0
51
Serotonin beta-D-Glucuronide
C1=CC2=C(C=C1O[C@H]3C(C([C@@H](C(O3)C(=O)O)O)O)O)C(C=N2)CCN
InChI=1S/C16H20N2O7/c17-4-3-7-6-18-10-2-1-8(5-9(7)10)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-2,5-7,11-14,16,19-21H,3-4,17H2,(H,22,23)/t7?,11?,12-,13?,14?,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
301.071
0.0
0.0
0
137
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
180.052
0.0
0.0
0
6
Isoxanthopterin
NC1=NC(=O)C2=C(N1)NC(=O)C=N2
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Pseudoalkaloids
pteridine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
180.99
0.0
0.0
0
72
Kojic acid
OCC1=CC(=O)C(O)=CO1
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
436.196
0.0
0.0
0
129
Bisphenol B Mono-b-D-glucuronide
CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChI=1S/C22H26O8/c1-3-22(2,12-4-8-14(23)9-5-12)13-6-10-15(11-7-13)29-21-18(26)16(24)17(25)19(30-21)20(27)28/h4-11,16-19,21,23-26H,3H2,1-2H3,(H,27,28)
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
210.075
0.0
0.0
0
16
1,3,7-Trimethyluric acid
CN1C(=O)NC2=C1C(=O)N(C)C(=O)N2C
InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
Organoheterocyclic compounds
Imidazopyrimidines
Purines and purine derivatives
Pseudoalkaloids
Purine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
339.155
0.0
0.0
0
53
nicotine N-b-D-Glucuronide
CN1CCC[C@H]1C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/t10-,11-,12-,13+,14-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
483.129
0.0
0.0
0
60
Silibinin
COC1=C(O)C=CC(=C1)C1OC2=C(OC1CO)C=CC(=C2)C1OC2=CC(O)=CC(O)=C2C(=O)C1O
InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3
nan
nan
nan
Lignans|Flavonoids
Dihydroflavonols|Flavonolignans
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
336.053
0.0
0.0
0
94
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
539.116
0.0
0.0
0
82
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
517.134
0.0
0.0
0
49
4,5-Di-O-caffeoylquinic acid
O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC=C(O)C(O)=C2)[C@H]1OC(=O)\\C=C\\C1=CC=C(O)C(O)=C1)C(O)=O
InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(35,24(33)34)11-19(30)23(20)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,35H,11-12H2,(H,33,34)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
417.118
0.0
0.0
0
53
Daidzin
OC[C@H]1O[C@@H](OC2=CC3=C(C=C2)C(=O)C(=CO3)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
162.021
0.0
0.0
0
120
S-Carboxymethyl-L-cysteine
NC(CSCC(O)=O)C(O)=O
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
354.095
0.0
0.0
0
2
Chlorogenic acid
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
465.103
0.0
0.0
0
30
Myricitrin
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Apigenin 7-O-Glucuronide
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C21H18O11/c22-9-3-1-8(2-4-9)13-7-12(24)15-11(23)5-10(6-14(15)31-13)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
206.058
0.0
0.0
0
50
Scoparone
COC1=C(OC)C=C2C=CC(=O)OC2=C1
InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
nan
nan
nan
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
152.047
0.0
0.0
0
20
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
647.379
0.0
0.0
0
14
18alpha-Glycyrrhetinic Acid 3-O-beta-D-Glucuronide
C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O
InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21+,22+,23+,24+,25-,26+,27-,29-,32-,33+,34+,35-,36-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
300.29
0.0
0.0
0
8
Sphingosine
CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Organic nitrogen compounds
Organonitrogen compounds
Amines
Sphingolipids
Sphingoid bases
Fatty acids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.322
0.0
0.0
0
27
pregnanolone 3-b-D-glucuronide
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C
InChI=1S/C27H42O8/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)34-25-22(31)20(29)21(30)23(35-25)24(32)33/h14-23,25,29-31H,4-12H2,1-3H3,(H,32,33)/t14-,15-,16+,17-,18+,19+,20+,21+,22-,23+,25-,26+,27-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
138.091
0.0
0.0
0
8
2-Hydroxyphenethylamine
NCC(O)C1=CC=CC=C1
InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2
Organic nitrogen compounds
Organonitrogen compounds
Amines
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.165
0.0
0.0
0
24
Maltotriose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Disaccharides|Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
997.498
0.0
0.0
0
52
Madecassoside
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC34C)C2C1C)C(=O)OC1OC(COC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C48H78O20/c1-19-10-11-48(13-12-46(6)22(28(48)20(19)2)8-9-27-44(4)14-24(52)39(61)45(5,18-50)38(44)23(51)15-47(27,46)7)43(62)68-42-35(59)32(56)30(54)26(66-42)17-63-40-36(60)33(57)37(25(16-49)65-40)67-41-34(58)31(55)29(53)21(3)64-41/h8,19-21,23-42,49-61H,9-18H2,1-7H3
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
633.179
0.0
0.0
0
58
Hesperetin 7-neohesperidoside
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
121.064
0.0
0.0
0
62
Tyrosol
OCCC1=CC=C(O)C=C1
InChI=1S/C8H10O2/c9-6-5-7-1-3-8(10)4-2-7/h1-4,9-10H,5-6H2
Benzenoids
Phenols
Tyrosols and derivatives
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
397.31
0.0
0.0
0
17
Diosgenin
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)OC1
InChI=1S/C27H42O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28H,6-15H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Steroids
Spirostane steroids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
539.249
0.0
0.0
0
19
Cortisol 21-Beta-D-Glucuronide
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C)O
InChI=1S/C27H38O11/c1-25-7-5-13(28)9-12(25)3-4-14-15-6-8-27(36,26(15,2)10-16(29)18(14)25)17(30)11-37-24-21(33)19(31)20(32)22(38-24)23(34)35/h9,14-16,18-22,24,29,31-33,36H,3-8,10-11H2,1-2H3,(H,34,35)/t14-,15-,16-,18+,19-,20-,21+,22-,24+,25-,26-,27-/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
527.158
0.0
0.0
0
39
Maltotriose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C18H32O16/c19-1-4-7(22)8(23)12(27)17(31-4)34-15-6(3-21)32-18(13(28)10(15)25)33-14-5(2-20)30-16(29)11(26)9(14)24/h4-29H,1-3H2/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,16?,17-,18-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Disaccharides|Polysaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
287.197
0.0
0.0
0
81
Proline Beta
C[N+]1(C)CCC[C@H]1C([O-])=O
InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
cis-Resveratrol 3-O-Beta-D-Glucuronide
C1=CC=C(C=C1)O[C@H]2[C@@H](C([C@@H]([C@@](O2)(/C=C\\C3=CC=C(C=C3)O)C(=O)O)O)(O)O)O
InChI=1S/C20H20O9/c21-13-8-6-12(7-9-13)10-11-19(18(24)25)17(23)20(26,27)15(22)16(29-19)28-14-4-2-1-3-5-14/h1-11,15-17,21-23,26-27H,(H,24,25)/b11-10-/t15-,16+,17+,19-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.082
0.0
0.0
0
53
isourolithin A-9 Glucuronide
C1=CC2=C(C=C1O)OC(=O)C3=C2C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C19H16O10/c20-7-1-3-9-11-6-8(2-4-10(11)18(26)28-12(9)5-7)27-19-15(23)13(21)14(22)16(29-19)17(24)25/h1-6,13-16,19-23H,(H,24,25)/t13-,14-,15+,16-,19+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
901.561
0.0
0.0
0
14
Celastrol
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
177.098
0.0
0.0
0
69
Canavanine
N[C@@H](CCONC(N)=N)C(O)=O
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.258
0.0
0.0
0
135
Terpinolene
CC(C)=C1CCC(C)=CC1
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4H,5-7H2,1-3H3
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
270.053
0.0
0.0
0
88
Norizalpinin
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1
InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
543.321
0.0
0.0
0
109
Atropine
CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)C(CO)C1=CC=CC=C1
InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
nan
nan
nan
Ornithine alkaloids
Tropane alkaloids
Alkaloids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
289.154
0.0
0.0
0
44
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
374.108
0.0
0.0
0
7
monomethyl phthalate O-beta-D-Glucuronide
COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C15H16O10/c1-23-13(21)6-4-2-3-5-7(6)14(22)25-15-10(18)8(16)9(17)11(24-15)12(19)20/h2-5,8-11,15-18H,1H3,(H,19,20)/t8-,9-,10+,11-,15-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.085
0.0
0.0
0
30
Myricitrin
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
147.068
0.0
0.0
0
77
Indole-3-carbinol
OCC1=CNC2=CC=CC=C12
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2
Organoheterocyclic compounds
Indoles and derivatives
Indoles
Tryptophan alkaloids
Simple indole alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
451.284
0.0
0.0
0
14
Celastrol
[H][C@@]12C[C@@](C)(CC[C@]1(C)CC[C@]1(C)C3=CC=C4C(C)=C(O)C(=O)C=C4[C@]3(C)CC[C@@]21C)C(O)=O
InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
nan
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.346
0.0
0.0
0
14
Asiatic acid
OC[C@]1(C)[C@@H](O)[C@H](O)C[C@@]2(C)[C@@]1([H])CC[C@]3(C)[C@]2([H])CC=C4[C@@]3(C)CC[C@]5(C(O)=O)[C@@]4([H])[C@@H](C)[C@H](C)CC5
InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Ursane and Taraxastane triterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.118
0.0
0.0
0
66
rac-Hesperetin 7-O-beta-D-Glucuronide
COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C22H22O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,14,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t14-,17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
307.081
0.0
0.0
0
10
(+)-Gallocatechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
206.044
0.0
0.0
0
45
(R)-lipoic acid
OC(=O)CCCC[C@@H]1CCSS1
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1
Organoheterocyclic compounds
Dithiolanes
Lipoic acids and derivatives
Fatty Acids and Conjugates
Thia fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
270.074
0.0
0.0
0
168
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.098
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
325.113
0.0
0.0
0
24
Levoglucosan
[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
nan
nan
nan
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.201
0.0
0.0
0
56
Limonin
CC1(C)OC2CC(=O)OCC22C1CC(=O)C1(C)C2CCC2(C)C(OC(=O)C3OC123)C1=COC=C1
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Limonoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
633.179
0.0
0.0
0
58
Hesperidine
COC1=CC=C(C=C1O)[C@@H]1CC(=O)C2=C(O1)C=C(OC1O[C@H](CO[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]1O)C=C2O
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21+,22-,23+,24-,25+,26+,27-,28?/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
245.063
0.0
0.0
0
87
Ethyl glucuronide
CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
InChI=1S/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/t3-,4-,5+,6-,8+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
199.08
0.0
0.0
0
69
Canavanine
N[C@@H](CCONC(N)=N)C(O)=O
InChI=1S/C5H12N4O3/c6-3(4(10)11)1-2-12-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
585.327
0.0
0.0
0
89
Cholic Acid 3-O-Beta-Glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)O)C
InChI=1S/C30H48O11/c1-13(4-7-21(33)34)16-5-6-17-22-18(12-20(32)30(16,17)3)29(2)9-8-15(10-14(29)11-19(22)31)40-28-25(37)23(35)24(36)26(41-28)27(38)39/h13-20,22-26,28,31-32,35-37H,4-12H2,1-3H3,(H,33,34)(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
197.09
0.0
0.0
0
13
N2-Acetylornithine
CC(=O)N[C@@H](CCCN)C(O)=O
InChI=1S/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
541.192
0.0
0.0
0
12
Oleuropein
[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\\C(=C\\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Secoiridoid monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
217.05
0.0
0.0
0
11
Bergapten
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
299.125
0.0
0.0
0
10
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
127.039
0.0
0.0
0
46
Pyrogallol
[H]OC1=CC=CC(O[H])=C1O[H]
InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Benzenoids
Phenols
Benzenetriols and derivatives
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
403.139
0.0
0.0
0
67
Nobiletin
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
611.197
0.0
0.0
0
66
Hesperetin 7-neohesperidoside
COC1=C(O)C=C(C=C1)C1CC(=O)C2=C(O)C=C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)C=C2O1
InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
449.108
0.0
0.0
0
53
Luteolin-7-glucoside
OC[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2)C(=O)C=C(O3)C2=CC=C(O)C(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.165
0.0
0.0
0
41
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
232.118
0.0
0.0
0
29
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
194.081
0.0
0.0
0
11
Phenylacetylglycine
OC(=O)CNC(=O)CC1=CC=CC=C1
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.285
0.0
0.0
0
12
Steviol Acyl Glucuronide
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O
InChI=1S/C26H38O9/c1-13-11-25-9-5-14-23(2,15(25)6-10-26(13,33)12-25)7-4-8-24(14,3)22(32)35-21-18(29)16(27)17(28)19(34-21)20(30)31/h14-19,21,27-29,33H,1,4-12H2,2-3H3,(H,30,31)/t14-,15-,16?,17?,18?,19?,21?,23+,24+,25+,26-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Diterpenoids
Kaurane and Phyllocladane diterpenoids|Tetracyclic diterpenoids
Terpenoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
127.039
0.0
0.0
0
46
Maltol
CC1=C(O)C(=O)C=CO1
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
446.085
0.0
0.0
0
119
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
377.084
0.0
0.0
0
82
Chlorogenic acid
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
257.081
0.0
0.0
0
11
Isoliquiritigenin
OC1=CC=C(\\C=C\\C(=O)C2=C(O)C=C(O)C=C2)C=C1
InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
Phenylpropanoids and polyketides
Linear 1,3-diarylpropanoids
Chalcones and dihydrochalcones
Flavonoids
Chalcones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
915.232
0.0
0.0
0
33
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
547.123
0.0
0.0
0
10
Theaflavin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
564.127
0.0
0.0
0
10
Theaflavin
O[C@@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C2=C(O)C(=O)C=C(C=C12)[C@H]1OC2=C(C[C@H]1O)C(O)=CC(O)=C2
InChI=1S/C29H24O12/c30-11-3-17(32)15-8-21(36)28(40-23(15)5-11)10-1-13-14(7-20(35)27(39)25(13)26(38)19(34)2-10)29-22(37)9-16-18(33)4-12(31)6-24(16)41-29/h1-7,21-22,28-33,35-37,39H,8-9H2,(H,34,38)/t21-,22-,28-,29-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
267.136
0.0
0.0
0
29
2-Phenylethanol
OCCC1=CC=CC=C1
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
nan
nan
nan
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
50
Genistein
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
431.097
0.0
0.0
0
53
Daidzein 7-beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O
InChI=1S/C21H18O10/c22-10-3-1-9(2-4-10)13-8-29-14-7-11(5-6-12(14)15(13)23)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.102
0.0
0.0
0
49
Chlorogenic acid
O[C@@H]1C[C@](O)(C[C@@H](OC(=O)\\C=C\\C2=CC(O)=C(O)C=C2)[C@@H]1O)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
337.053
0.0
0.0
0
68
1-Salicylate Glucuronide
C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C13H14O9/c14-7-8(15)10(12(19)20)22-13(9(7)16)21-6-4-2-1-3-5(6)11(17)18/h1-4,7-10,13-16H,(H,17,18)(H,19,20)/t7-,8-,9+,10-,13+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.05
0.0
0.0
0
88
Quercetin
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.129
0.0
0.0
0
12
3 -Hydroxytyrosol4 -Glucuronide
C1=CC(=C(C=C1CCO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H18O9/c15-4-3-6-1-2-8(7(16)5-6)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h1-2,5,9-12,14-19H,3-4H2,(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylethanoids (C6-C2)
Phenylethanoids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
364.139
0.0
0.0
0
12
o-phenylphenol glucuronide
C1=CC=C(C=C1)C2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C18H18O7/c19-13-14(20)16(17(22)23)25-18(15(13)21)24-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9,13-16,18-21H,(H,22,23)/t13-,14-,15+,16-,18+/m0/s1
nan
nan
nan
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
98
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
369.129
0.0
0.0
0
51
trans-3'-Hydroxy Cotinine O-b-D-Glucuronide
CN1[C@@H](C[C@H](C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CN=CC=C3
InChI=1S/C16H20N2O8/c1-18-8(7-3-2-4-17-6-7)5-9(14(18)22)25-16-12(21)10(19)11(20)13(26-16)15(23)24/h2-4,6,8-13,16,19-21H,5H2,1H3,(H,23,24)/t8-,9+,10-,11-,12+,13-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Ornithine alkaloids
Pyrrolidine alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
156.99
0.0
0.0
0
139
2-Methylmalonic acid
CC(C(O)=O)C(O)=O
InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8)
Organic acids and derivatives
Carboxylic acids and derivatives
Dicarboxylic acids and derivatives
Fatty Acids and Conjugates
Dicarboxylic acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
187.051
0.0
0.0
0
61
S-(2-Aminoethyl)-L-cysteine
NCCSCC(N)C(O)=O
InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
375.129
0.0
0.0
0
8
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
200.017
0.0
0.0
0
25
Sulforaphane
CS(=O)CCCCN=C=S
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
nan
nan
nan
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
463.087
0.0
0.0
0
53
Scutellarin
C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI=1S/C21H18O12/c22-8-3-1-7(2-4-8)10-5-9(23)13-11(31-10)6-12(14(24)15(13)25)32-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-6,16-19,21-22,24-28H,(H,29,30)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
512.285
0.0
0.0
0
12
isosteviol acyl-b-D-glucuronide
C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI=1S/C26H38O9/c1-23-9-5-14-24(2)7-4-8-25(3,13(24)6-10-26(14,12-23)11-15(23)27)22(33)35-21-18(30)16(28)17(29)19(34-21)20(31)32/h13-14,16-19,21,28-30H,4-12H2,1-3H3,(H,31,32)/t13-,14-,16-,17-,18+,19-,21-,23-,24+,25+,26-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Diterpenoids
Norkaurane diterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
480.223
0.0
0.0
0
27
16a-Hydroxyestrone 16-b-D-Glucuronide Sodium Salt
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O
InChI=1S/C24H30O9/c1-24-7-6-13-12-5-3-11(25)8-10(12)2-4-14(13)15(24)9-16(21(24)29)32-23-19(28)17(26)18(27)20(33-23)22(30)31/h3,5,8,13-20,23,25-28H,2,4,6-7,9H2,1H3,(H,30,31)/t13-,14-,15+,16-,17+,18+,19-,20+,23-,24+/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Estrane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
531.237
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
477.103
0.0
0.0
0
118
Diosmetin 3-O-Beta-D-Glucuronide
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C22H20O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
295.129
0.0
0.0
0
102
gamma-Glutamylphenylalanine
N[C@@H](CCC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O
InChI=1S/C14H18N2O5/c15-10(13(18)19)6-7-12(17)16-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
183.065
0.0
0.0
0
8
2,6-Dimethoxybenzoic acid
COC1=CC=CC(OC)=C1C(O)=O
InChI=1S/C9H10O4/c1-12-6-4-3-5-7(13-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
291.086
0.0
0.0
0
10
(+)-Catechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
479.082
0.0
0.0
0
53
Quercetin 3-O-glucuronide
OC1C(O)C(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C(O)=C2)OC(C1O)C(O)=O OC1C(O)C(OC2=C(O)C=CC(=C2)C2OC3=CC(O)=CC(O)=C3C(=O)C2O)OC(C1O)C(O)=O
InChI=1S/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
469.074
0.0
0.0
0
157
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
569.332
0.0
0.0
0
27
Deoxycholic Acid 3-O-Beta-D-Glucuronide
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](CC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C30H48O10/c1-14(4-9-22(32)33)18-7-8-19-17-6-5-15-12-16(10-11-29(15,2)20(17)13-21(31)30(18,19)3)39-28-25(36)23(34)24(35)26(40-28)27(37)38/h14-21,23-26,28,31,34-36H,4-13H2,1-3H3,(H,32,33)(H,37,38)/t14-,15-,16-,17?,18-,19+,20?,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
358.142
0.0
0.0
0
41
(-)-Matairesinol
[H][C@]1(CC2=CC=C(O)C(OC)=C2)COC(=O)[C@]1([H])CC1=CC=C(O)C(OC)=C1
InChI=1S/C20H22O6/c1-24-18-9-12(3-5-16(18)21)7-14-11-26-20(23)15(14)8-13-4-6-17(22)19(10-13)25-2/h3-6,9-10,14-15,21-22H,7-8,11H2,1-2H3/t14-,15+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
433.113
0.0
0.0
0
53
Cosmosiin
OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
11
Apigenin
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
129.066
0.0
0.0
0
16
Dihydrothymine
CC1CNC(=O)NC1=O
InChI=1S/C5H8N2O2/c1-3-2-6-5(9)7-4(3)8/h3H,2H2,1H3,(H2,6,7,8,9)
Organoheterocyclic compounds
Diazines
Pyrimidines and pyrimidine derivatives
nan
nan
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
626.354
0.0
0.0
0
27
Glycodeoxycholic Acid-3-O-Beta-glucuronide
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H](C([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C
InChI=1S/C32H51NO11/c1-15(4-9-23(35)33-14-24(36)37)19-7-8-20-18-6-5-16-12-17(10-11-31(16,2)21(18)13-22(34)32(19,20)3)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-22,25-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16-,17-,18+,19-,20+,21+,22+,25?,26+,27-,28+,30-,31+,32-/m1/s1
nan
nan
nan
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
153.127
0.0
0.0
0
112
delta-Decalactone
CCCCCC1CCCC(=O)O1
InChI=1S/C10H18O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h9H,2-8H2,1H3
Organoheterocyclic compounds
Lactones
Delta valerolactones
Fatty esters
Lactones
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.075
0.0
0.0
0
11
( )-Naringenin
[H][C@]1(CC(=O)C2=C(O1)C=C(O)C=C2O)C1=CC=C(O)C=C1
InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
585.327
0.0
0.0
0
89
Cholic Acid Acyl Glucuronide
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C
InChI=1S/C30H48O11/c1-13(4-7-21(34)40-28-25(37)23(35)24(36)26(41-28)27(38)39)16-5-6-17-22-18(12-20(33)30(16,17)3)29(2)9-8-15(31)10-14(29)11-19(22)32/h13-20,22-26,28,31-33,35-37H,4-12H2,1-3H3,(H,38,39)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
295.117
0.0
0.0
0
24
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
425.121
0.0
0.0
0
67
Nobiletin
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
180.99
0.0
0.0
0
72
Kojic acid
OCC1=CC(=O)C(O)=CO1
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
254.058
0.0
0.0
0
50
Daidzein
OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
Phenylpropanoids and polyketides
Isoflavonoids
Isoflav-2-enes
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
372.157
0.0
0.0
0
41
Arctigenin
COC1=CC=C(C[C@H]2COC(=O)[C@@H]2CC2=CC=C(O)C(OC)=C2)C=C1OC
InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
Lignans, neolignans and related compounds
Furanoid lignans
Tetrahydrofuran lignans
Lignans
Dibenzylbutyrolactone lignans
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
265.118
0.0
0.0
0
102
Phenylacetylglutamine
NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O
InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
163.039
0.0
0.0
0
62
Syringic acid
COC1=CC(=CC(OC)=C1O)C(O)=O
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.134
0.0
0.0
0
18
Cotinine N-Beta-D-Glucuronide
CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O
InChI=1S/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/t9-,11-,12-,13+,14-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
515.213
0.0
0.0
0
75
Glycerophosphocholine
C[N+](C)(C)CCOP([O-])(=O)OC[C@H](O)CO
InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
Lipids and lipid-like molecules
Glycerophospholipids
Glycerophosphocholines
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
286.144
0.0
0.0
0
44
Piperine
O=C(\\C=C\\C=C\\C1=CC2=C(OCO2)C=C1)N1CCCCC1
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
nan
nan
nan
Lysine alkaloids
Piperidine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
390.139
0.0
0.0
0
12
Dihydro Ferulic Acid 4-O-b-D-Glucuronide
COC1=C(C=CC(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
423.092
0.0
0.0
0
76
Mangiferin
OCC1OC(C(O)C(O)C1O)C1=C(O)C2=C(OC3=C(C=C(O)C(O)=C3)C2=O)C=C1O
InChI=1S/C19H18O11/c20-4-11-15(25)17(27)18(28)19(30-11)12-8(23)3-10-13(16(12)26)14(24)5-1-6(21)7(22)2-9(5)29-10/h1-3,11,15,17-23,25-28H,4H2
Organoheterocyclic compounds
Benzopyrans
1-benzopyrans
Xanthones
Plant xanthones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
327.147
0.0
0.0
0
84
Boldine
COC1=C(O)C=C2CC3N(C)CCC4=CC(O)=C(OC)C(C2=C1)=C34
InChI=1S/C19H21NO4/c1-20-5-4-10-7-15(22)19(24-3)18-12-9-16(23-2)14(21)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3
nan
nan
nan
Tyrosine alkaloids
Aporphine alkaloids|Isoquinoline alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
223.075
0.0
0.0
0
106
Flavone
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
302.079
0.0
0.0
0
11
Hesperetin
COC1=C(O)C=C(C=C1)[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2O1
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
282.279
0.0
0.0
0
8
Sphingosine
CCCCCCCCCCCCC\\C=C\\[C@@H](O)[C@@H](N)CO
InChI=1S/C18H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h14-15,17-18,20-21H,2-13,16,19H2,1H3/b15-14+/t17-,18+/m0/s1
Organic nitrogen compounds
Organonitrogen compounds
Amines
Sphingolipids
Sphingoid bases
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
268.074
0.0
0.0
0
115
Formononetin
COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Phenylpropanoids and polyketides
Isoflavonoids
O-methylated isoflavonoids
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
348.093
0.0
0.0
0
12
3,5-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide
C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)O
InChI=1S/C13H14O10/c14-5-1-4(11(18)19)2-6(3-5)22-13-9(17)7(15)8(16)10(23-13)12(20)21/h1-3,7-10,13-17H,(H,18,19)(H,20,21)/t7-,8-,9+,10-,13+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
449.108
0.0
0.0
0
66
naringenin 4'-O-b-D-glucuronide
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H20O11/c22-9-5-11(23)15-12(24)7-13(31-14(15)6-9)8-1-3-10(4-2-8)30-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-6,13,16-19,21-23,25-27H,7H2,(H,28,29)/t13?,16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
357.117
0.0
0.0
0
8
Geniposidic acid
OCC1OC(OC2OC=C(C3CC=C(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O10/c17-3-6-1-2-7-8(14(22)23)5-24-15(10(6)7)26-16-13(21)12(20)11(19)9(4-18)25-16/h1,5,7,9-13,15-21H,2-4H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
307.081
0.0
0.0
0
10
(-)-Epigallocatechin
O[C@@H]1CC2=C(O[C@@H]1C1=CC(O)=C(O)C(O)=C1)C=C(O)C=C2O
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
286.092
0.0
0.0
0
73
2-Aminophenyl Beta-D-Glucuronide
C1=CC=C(C(=C1)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C12H15NO7/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,13H2,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
425.144
0.0
0.0
0
38
Ginkgolide B
CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
InChI=1S/C20H24O10/c1-6-12(23)28-11-9(21)18-8-5-7(16(2,3)4)17(18)10(22)13(24)29-15(17)30-20(18,14(25)27-8)19(6,11)26/h6-11,15,21-22,26H,5H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Picrotoxane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
127.039
0.0
0.0
0
46
Maltol
CC1=C(O)C(=O)C=CO1
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Organoheterocyclic compounds
Pyrans
Pyranones and derivatives
Cyclic polyketides
4-pyrone derivatives
Polyketides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
471.09
0.0
0.0
0
30
Quercitrin
C[C@@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@H](O)[C@H]1O
InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
409.149
0.0
0.0
0
38
Ginkgolide A
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C33C(O)C(=O)OC3OC4(C(=O)O5)C12O
InChI=1S/C20H24O9/c1-7-12(22)26-10-6-17-9-5-8(16(2,3)4)18(17)11(21)13(23)28-15(18)29-20(17,14(24)27-9)19(7,10)25/h7-11,15,21,25H,5-6H2,1-4H3
Lipids and lipid-like molecules
Prenol lipids
Terpene lactones
Sesquiterpenoids
Prezizaane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
395.149
0.0
0.0
0
74
Rotenone
[H][C@@]12COC3=C(C=C(OC)C(OC)=C3)[C@]1([H])C(=O)C1=CC=C3O[C@H](CC3=C1O2)C(C)=C
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
Phenylpropanoids and polyketides
Isoflavonoids
Rotenoids
Isoflavonoids
Rotenoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
515.263
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
471.222
0.0
0.0
0
95
(S)-6-Gingerol-4'-O-Beta-glucuronide
CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC)O
InChI=1S/C23H34O10/c1-3-4-5-6-14(24)12-15(25)9-7-13-8-10-16(17(11-13)31-2)32-23-20(28)18(26)19(27)21(33-23)22(29)30/h8,10-11,14,18-21,23-24,26-28H,3-7,9,12H2,1-2H3,(H,29,30)/t14-,18-,19-,20+,21-,23+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
495.077
0.0
0.0
0
105
Hibifolin CRS
C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O
InChI=1S/C21H18O14/c22-6-2-1-5(3-7(6)23)16-13(28)11(26)10-8(24)4-9(25)17(18(10)33-16)34-21-15(30)12(27)14(29)19(35-21)20(31)32/h1-4,12,14-15,19,21-25,27-30H,(H,31,32)/t12-,14-,15+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
297.085
0.0
0.0
0
64
Trigonelline
C[N+]1=CC=CC(=C1)C([O-])=O
InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
303.159
0.0
0.0
0
10
Enterodiol
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
Lignans, neolignans and related compounds
Dibenzylbutane lignans
Dibenzylbutanediol lignans
Lignans
Dibenzylbutane lignans
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.082
0.0
0.0
0
105
Quercetin7-O-Beta-D-Glucuronide
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O
InChI=1S/C21H18O13/c22-8-2-1-6(3-9(8)23)18-15(27)13(25)12-10(24)4-7(5-11(12)33-18)32-21-17(29)14(26)16(28)19(34-21)20(30)31/h1-5,14,16-17,19,21-24,26-29H,(H,30,31)/t14-,16-,17+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
493.281
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
344.17
0.0
0.0
0
12
Thymol O-(beta)-D-Glucuronide
CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI=1S/C16H22O7/c1-7(2)9-5-4-8(3)6-10(9)22-16-13(19)11(17)12(18)14(23-16)15(20)21/h4-7,11-14,16-19H,1-3H3,(H,20,21)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Menthane monoterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
353.087
0.0
0.0
0
53
7-Hydroxy-4-Methyl Coumarin Glucuronide
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
InChI=1S/C16H16O9/c1-6-4-10(17)24-9-5-7(2-3-8(6)9)23-16-13(20)11(18)12(19)14(25-16)15(21)22/h2-5,11-14,16,18-20H,1H3,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
Phenylpropanoids and polyketides
Coumarins and derivatives
Coumarin glycosides
Coumarins
Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
246.053
0.0
0.0
0
168
Phenylpropionylglycine
OC(=O)CNC(=O)CCC1=CC=CC=C1
InChI=1S/C11H13NO3/c13-10(12-8-11(14)15)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,12,13)(H,14,15)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
265.143
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
376.124
0.0
0.0
0
12
Dihydro Caffeic Acid3-O-Beta-D-Glucuronide
C1=CC(=C(C=C1CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O
InChI=1S/C15H18O10/c16-7-3-1-6(2-4-9(17)18)5-8(7)24-15-12(21)10(19)11(20)13(25-15)14(22)23/h1,3,5,10-13,15-16,19-21H,2,4H2,(H,17,18)(H,22,23)/t10-,11-,12+,13-,15+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
603.168
0.0
0.0
0
58
Narirutin
CC1OC(OCC2OC(OC3=CC(O)=C4C(=O)CC(OC4=C3)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI=1S/C27H32O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-7,10,16,18,20-29,31-36H,8-9H2,1H3
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
371.097
0.0
0.0
0
124
Isoferulic Acid 3-O-beta-D-Glucuronide
COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O
InChI=1S/C16H18O10/c1-24-8-4-2-7(3-5-10(17)18)6-9(8)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2-6,11-14,16,19-21H,1H3,(H,17,18)(H,22,23)
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
11
(+)-Gallocatechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C(O)=C1
InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
200.035
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
230.096
0.0
0.0
0
125
Ergothioneine
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
405.118
0.0
0.0
0
108
trans-Resveratrol-3-O- -D-Glucuronide
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O
InChI=1S/C20H20O9/c21-12-5-3-10(4-6-12)1-2-11-7-13(22)9-14(8-11)28-20-17(25)15(23)16(24)18(29-20)19(26)27/h1-9,15-18,20-25H,(H,26,27)/b2-1+/t15-,16-,17+,18-,20+/m0/s1
Phenylpropanoids and polyketides
Stilbenes
Stilbene glycosides
Stilbenoids
Monomeric stilbenes
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
507.259
0.0
0.0
0
19
11Alpha-Hydroxy Progesterone Beta-D-Glucuronide
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C
InChI=1S/C27H38O9/c1-12(28)16-6-7-17-15-5-4-13-10-14(29)8-9-26(13,2)19(15)18(11-27(16,17)3)35-25-22(32)20(30)21(31)23(36-25)24(33)34/h10,15-23,25,30-32H,4-9,11H2,1-3H3,(H,33,34)/t15-,16+,17-,18+,19+,20-,21-,22+,23-,25+,26-,27+/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Pregnane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
446.121
0.0
0.0
0
42
Calycosin 7-galactoside
COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O
InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
273.086
0.0
0.0
0
54
L-N-(1H-Indol-3-ylacetyl)aspartic acid
OC(=O)CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
InChI=1S/C14H14N2O5/c17-12(16-11(14(20)21)6-13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6H2,(H,16,17)(H,18,19)(H,20,21)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
827.829
0.0
0.0
0
51
3,3',5'-Triiodo-L-thyronine O-Beta-D-Glucuronide
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I
InChI=1S/C21H20I3NO10/c22-9-3-7(4-12(25)19(29)30)1-2-13(9)33-8-5-10(23)17(11(24)6-8)34-21-16(28)14(26)15(27)18(35-21)20(31)32/h1-3,5-6,12,14-16,18,21,26-28H,4,25H2,(H,29,30)(H,31,32)/t12-,14-,15-,16+,18-,21+/m0/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
185.042
0.0
0.0
0
94
Levoglucosan
[H][C@@]12OC[C@@H](O1)[C@@H](O)[C@H](O)[C@H]2O
InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
nan
nan
nan
Saccharides
Monosaccharides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
529.28
0.0
0.0
0
57
(S)-Abscisic acid
OC(=O)\\C=C(/C)\\C=C\\[C@@]1(O)C(C)=CC(=O)CC1(C)C
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7+/t15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Apocarotenoids
Apocarotenoids(ε-)
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
227.177
0.0
0.0
0
130
beta-Elemene
CC(=C)[C@@H]1CC[C@@](C)(C=C)[C@@H](C1)C(C)=C
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,13-14H,1-2,4,8-10H2,3,5-6H3/t13-,14+,15-/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Elemane sesquiterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
915.159
0.0
0.0
0
157
Baicalin
O[C@@H]1[C@@H](O)[C@@H](OC2=C(O)C(O)=C3C(=O)C=C(OC3=C2)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O
InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21-/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
479.118
0.0
0.0
0
66
rac-Hesperetin 3 -O-Beta-D-Glucuronide (Mixture of Diastereomers)
COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C22H22O12/c1-31-12-3-2-8(13-7-11(25)16-10(24)5-9(23)6-15(16)32-13)4-14(12)33-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-6,13,17-20,22-24,26-28H,7H2,1H3,(H,29,30)/t13?,17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
324.136
0.0
0.0
0
10
(R)-Glabridin
CC1(C)OC2=C(C=C1)C1=C(CC(CO1)C1=C(O)C=C(O)C=C1)C=C2
InChI=1S/C20H20O4/c1-20(2)8-7-16-18(24-20)6-3-12-9-13(11-23-19(12)16)15-5-4-14(21)10-17(15)22/h3-8,10,13,21-22H,9,11H2,1-2H3
Phenylpropanoids and polyketides
Isoflavonoids
Pyranoisoflavonoids
Isoflavonoids
Isoflavanones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
143.106
0.0
0.0
0
29
7-Hydroxyoctanoic acid
CC(O)CCCCCC(O)=O
InChI=1S/C8H16O3/c1-7(9)5-3-2-4-6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)
Organic acids and derivatives
Hydroxy acids and derivatives
Medium-chain hydroxy acids and derivatives
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
246.137
0.0
0.0
0
47
Lenticin
C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C12)C([O-])=O
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
196.097
0.0
0.0
0
29
Suberylglycine
OC(=O)CCCCCCC(=O)NCC(O)=O
InChI=1S/C10H17NO5/c12-8(11-7-10(15)16)5-3-1-2-4-6-9(13)14/h1-7H2,(H,11,12)(H,13,14)(H,15,16)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Fatty Acids and Conjugates
Dicarboxylic acids
Amino acids and Peptides|Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
300.063
0.0
0.0
0
137
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one
COC1=C(O)C2=C(OC(=CC2=O)C2=CC=C(O)C=C2)C=C1O
InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.065
0.0
0.0
0
50
(+)-Catechin
O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavans
Flavonoids
Flavan-3-ols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
477.103
0.0
0.0
0
118
Diosmetin 7-O-Beta-D-Glucuronide
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O
InChI=1S/C22H20O12/c1-31-13-3-2-8(4-10(13)23)14-7-12(25)16-11(24)5-9(6-15(16)33-14)32-22-19(28)17(26)18(27)20(34-22)21(29)30/h2-7,17-20,22-24,26-28H,1H3,(H,29,30)/t17-,18-,19+,20-,22+/m0/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
216.042
0.0
0.0
0
11
Bergapten
COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
Phenylpropanoids and polyketides
Coumarins and derivatives
Furanocoumarins
Coumarins
Furocoumarins|Simple coumarins
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
298.115
0.0
0.0
0
6
7-Methylguanosine
CN1C=[N+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)N=C(N)N2
InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
619.163
0.0
0.0
0
58
Eriocitrin
[H][C@]1(CC(=O)C2=C(C1)C=C(O[C@@H]1O[C@H](CO[C@@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C=C2O)C1=CC=C(O)C(O)=C1
InChI=1S/C27H32O15/c28-13-2-1-9(5-14(13)29)10-3-11-4-12(7-16(31)18(11)15(30)6-10)40-27-24(37)20(33)19(32)17(41-27)8-39-26-23(36)21(34)22(35)25(38)42-26/h1-2,4-5,7,10,17,19-29,31-38H,3,6,8H2/t10-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27+/m0/s1
Benzenoids
Naphthalenes
Phenylnaphthalenes
nan
nan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
369.133
0.0
0.0
0
11
Curcumin
COC1=CC(\\C=C\\C(=O)CC(=O)\\C=C\\C2=CC(OC)=C(O)C=C2)=CC=C1O
InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
165.075
0.0
0.0
0
26
L-Iditol
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
431.097
0.0
0.0
0
53
Daidzein 4 -Beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H18O10/c22-10-3-6-12-14(7-10)29-8-13(15(12)23)9-1-4-11(5-2-9)30-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-8,16-19,21-22,24-26H,(H,27,28)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
523.18
0.0
0.0
0
12
Oleuropein
[H][C@]1(CC(=O)OCCC2=CC(O)=C(O)C=C2)\\C(=C\\C)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C1C(=O)OC
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3-/t14-,18+,20+,21-,22+,24-,25-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Secoiridoid monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
615.437
0.0
0.0
0
23
Dihydrocapsaicin
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
126.053
0.0
0.0
0
46
3-Aminoisobutanoic acid
CC(CN)C(O)=O
InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
827.252
0.0
0.0
0
67
Nobiletin
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C(OC)=C2OC
InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
439.357
0.0
0.0
0
14
Oleanolic acid
CC1(C)CC[C@@]2(CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
InChI=1S/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/m0/s1
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Oleanane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
446.121
0.0
0.0
0
24
Trifolirhizin
OCC1OC(OC2=CC=C3C4OC5=C(C=C6OCOC6=C5)C4COC3=C2)C(O)C(O)C1O
InChI=1S/C22H22O10/c23-6-17-18(24)19(25)20(26)22(32-17)30-9-1-2-10-13(3-9)27-7-12-11-4-15-16(29-8-28-15)5-14(11)31-21(10)12/h1-5,12,17-26H,6-8H2
Phenylpropanoids and polyketides
Isoflavonoids
Furanoisoflavonoids
Isoflavonoids
Pterocarpan
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
271.06
0.0
0.0
0
88
Norizalpinin
OC1=CC(O)=C2C(OC(=C(O)C2=O)C2=CC=CC=C2)=C1
InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
501.248
0.0
0.0
0
19
Etonogestrel beta-D-Glucuronide
CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35
InChI=1S/C28H36O8/c1-4-27-13-14(3)20-17-9-7-16(29)12-15(17)6-8-18(20)19(27)10-11-28(27,5-2)36-26-23(32)21(30)22(31)24(35-26)25(33)34/h2,12,17-24,26,30-32H,3-4,6-11,13H2,1H3,(H,33,34)/t17-,18-,19-,20+,21-,22-,23+,24-,26-,27-,28-/m0/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
259.092
0.0
0.0
0
6
Ribothymidine
CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)NC1=O
InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
183.086
0.0
0.0
0
26
L-Iditol
OC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4-,5+,6+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Monosaccharides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
300.071
0.0
0.0
0
53
nicotinic acid acyl-b-D-Glucuronide
C1=CC(=CN=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C12H13NO8/c14-6-7(15)9(10(17)18)20-12(8(6)16)21-11(19)5-2-1-3-13-4-5/h1-4,6-9,12,14-16H,(H,17,18)/t6-,7-,8+,9-,12-/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Nicotinic acid alkaloids
Pyridine alkaloids
Alkaloids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
402.139
0.0
0.0
0
7
monopropyl phthalate O-beta-D-glucuronide
CCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C17H20O10/c1-2-7-25-15(23)8-5-3-4-6-9(8)16(24)27-17-12(20)10(18)11(19)13(26-17)14(21)22/h3-6,10-13,17-20H,2,7H2,1H3,(H,21,22)/t10?,11-,12?,13-,17-/m0/s1
nan
nan
nan
Phenolic acids (C6-C1)
Shikimic acids and derivatives|Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
143.031
0.0
0.0
0
94
2,4-Dihydroxybutanoic acid
OCCC(O)C(O)=O
InChI=1S/C4H8O4/c5-2-1-3(6)4(7)8/h3,5-6H,1-2H2,(H,7,8)
Organic acids and derivatives
Hydroxy acids and derivatives
Short-chain hydroxy acids and derivatives
Fatty Acids and Conjugates
Hydroxy fatty acids
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
300.063
0.0
0.0
0
50
Diosmetin
COC1=C(O)C=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
153.127
0.0
0.0
0
112
Camphor
[H][C@@]12CC[C@@](C)(C(=O)C1)C2(C)C
InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1
Lipids and lipid-like molecules
Prenol lipids
Monoterpenoids
Monoterpenoids
Camphane monoterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
302.043
0.0
0.0
0
88
Quercetin
OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC=C(O)C(O)=C1
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
Phenylpropanoids and polyketides
Flavonoids
Flavones
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
375.107
0.0
0.0
0
156
Casticin
COC1=C(O)C=C(C=C1)C1=C(OC)C(=O)C2=C(O)C(OC)=C(OC)C=C2O1
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-10(11)20)17-19(26-4)16(22)14-12(27-17)8-13(24-2)18(25-3)15(14)21/h5-8,20-21H,1-4H3
Phenylpropanoids and polyketides
Flavonoids
O-methylated flavonoids
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
180.033
0.0
0.0
0
120
S-Carboxymethyl-L-cysteine
NC(CSCC(O)=O)C(O)=O
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
255.157
0.0
0.0
0
110
n-Butyl acetate
CCCCOC(C)=O
InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
Organic acids and derivatives
Carboxylic acids and derivatives
Carboxylic acid derivatives
Fatty esters
Wax monoesters
Fatty acids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
152.047
0.0
0.0
0
20
Methylparaben
COC(=O)C1=CC=C(O)C=C1
InChI=1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3
Benzenoids
Benzene and substituted derivatives
Benzoic acids and derivatives
Phenolic acids (C6-C1)
Simple phenolic acids
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
219.174
0.0
0.0
0
29
Curcumol
CC(C)C1CC23OC1(O)CC(=C)C2CCC3C
InChI=1S/C15H24O2/c1-9(2)13-8-14-11(4)5-6-12(14)10(3)7-15(13,16)17-14/h9,11-13,16H,3,5-8H2,1-2,4H3
Lipids and lipid-like molecules
Prenol lipids
Sesquiterpenoids
Sesquiterpenoids
Guaiane sesquiterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
328.103
0.0
0.0
0
53
Acetaminophen glucuronide
CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
481.295
0.0
0.0
0
37
Ganoderic acid A
CC(CC(=O)CC(C)C(O)=O)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O
InChI=1S/C30H44O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h15-16,18-19,21,23,32,35H,8-14H2,1-7H3,(H,36,37)
Lipids and lipid-like molecules
Prenol lipids
Triterpenoids
Triterpenoids
Lanostane, Tirucallane and Euphane triterpenoids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
354.095
0.0
0.0
0
2
Cryptochlorogenic acid
O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\\C=C\\C1=CC(O)=C(O)C=C1)C(O)=O
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(21)25-14-11(19)6-16(24,15(22)23)7-12(14)20/h1-5,11-12,14,17-20,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
Organic oxygen compounds
Organooxygen compounds
Alcohols and polyols
Phenylpropanoids (C6-C3)
Cinnamic acids and derivatives
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
308.222
0.0
0.0
0
23
Dihydrocapsaicin
COC1=C(O)C=CC(CNC(=O)CCCCCCC(C)C)=C1
InChI=1S/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)
Benzenoids
Phenols
Methoxyphenols
Pseudoalkaloids
Capsaicins and Capsaicinoids|Phenylalanine-derived alkaloids
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
178.053
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
373.112
0.0
0.0
0
8
Monotropein
OCC1OC(OC2OC=C(C3C=CC(O)(CO)C23)C(O)=O)C(O)C(O)C1O
InChI=1S/C16H22O11/c17-3-8-10(19)11(20)12(21)15(26-8)27-14-9-6(1-2-16(9,24)5-18)7(4-25-14)13(22)23/h1-2,4,6,8-12,14-15,17-21,24H,3,5H2,(H,22,23)
Lipids and lipid-like molecules
Prenol lipids
Terpene glycosides
Monoterpenoids
Iridoids monoterpenoids
Terpenoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
447.092
0.0
0.0
0
53
Genistein 4 -Beta-D-Glucuronide
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI=1S/C21H18O11/c22-9-5-12(23)14-13(6-9)30-7-11(15(14)24)8-1-3-10(4-2-8)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21-23,25-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
Phenylpropanoids and polyketides
Isoflavonoids
Isoflavonoid O-glycosides
Isoflavonoids
Isoflavones
Shikimates and Phenylpropanoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
667.229
0.0
0.0
0
24
Maltotetraose
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
InChI=1S/C24H42O21/c25-1-5-9(29)10(30)15(35)22(40-5)44-19-7(3-27)42-24(17(37)12(19)32)45-20-8(4-28)41-23(16(36)13(20)33)43-18-6(2-26)39-21(38)14(34)11(18)31/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21?,22-,23-,24-/m1/s1
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Saccharides
Polysaccharides
Carbohydrates
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
472.217
0.0
0.0
0
7
monooctyl phthalate b-D-glucuronide
CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI=1S/C22H30O10/c1-2-3-4-5-6-9-12-30-20(28)13-10-7-8-11-14(13)21(29)32-22-17(25)15(23)16(24)18(31-22)19(26)27/h7-8,10-11,15-18,22-25H,2-6,9,12H2,1H3,(H,26,27)/t15?,16-,17?,18-,22-/m0/s1
nan
nan
nan
nan
nan
nan
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
209.056
0.0
0.0
0
79
Pseudouridine
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)C1=CNC(=O)NC1=O
InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1
nan
nan
nan
Nucleosides
Pyrimidine nucleos(t)ides
Carbohydrates
1.0
0.0
0.0
240807_pos_gutmls_working.mgf
391.284
0.0
0.0
0
7
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
168.102
0.0
0.0
0
8
D-synephrine
CNC[C@H](O)C1=CC=C(O)C=C1
InChI=1S/C9H13NO2/c1-10-6-9(12)7-2-4-8(11)5-3-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
Benzenoids
Phenols
1-hydroxy-2-unsubstituted benzenoids
Tyrosine alkaloids
Phenylethylamines
Alkaloids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
176.07
0.0
0.0
0
11
Phenylacetylglycine
OC(=O)CNC(=O)CC1=CC=CC=C1
InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Dipeptides
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
355.099
0.0
0.0
0
36
(R)C(S)S-Alliin
NC(CS(=O)CC=C)C(O)=O
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids
Amino acids and Peptides
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
175.108
0.0
0.0
0
102
L-Theanine
CCNC(=O)CC[C@H](N)C(O)=O
InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Small peptides
Aminoacids|Dipeptides
Amino acids and Peptides
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
569.332
0.0
0.0
0
27
Chenodeoxycholic Acid 24-Acyl- -D-Glucuronide
C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C
InChI=1S/C30H48O10/c1-14(4-7-21(33)39-28-25(36)23(34)24(35)26(40-28)27(37)38)17-5-6-18-22-19(9-11-30(17,18)3)29(2)10-8-16(31)12-15(29)13-20(22)32/h14-20,22-26,28,31-32,34-36H,4-13H2,1-3H3,(H,37,38)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Lipids and lipid-like molecules
Steroids and steroid derivatives
Steroidal glycosides
Steroids
Cholane steroids
Terpenoids
0.0
1.0
0.0
240807_pos_phytomls_working.mgf
487.085
0.0
0.0
0
58
Quercetin 3-galactoside
OC[C@H]1O[C@@H](OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
Phenylpropanoids and polyketides
Flavonoids
Flavonoid glycosides
Flavonoids
Flavonols
Shikimates and Phenylpropanoids
0.0
0.0
1.0
240820_posGlcA_standards_single_adduct_v2.mgf
545.165
0.0
0.0
0
11
Curcumin Beta-D-Glucuronide
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC)O
InChI=1S/C27H28O12/c1-36-20-11-14(5-9-18(20)30)3-7-16(28)13-17(29)8-4-15-6-10-19(21(12-15)37-2)38-27-24(33)22(31)23(32)25(39-27)26(34)35/h3-12,22-25,27,30-33H,13H2,1-2H3,(H,34,35)/b7-3+,8-4+/t22-,23-,24+,25-,27+/m0/s1
Phenylpropanoids and polyketides
Diarylheptanoids
Linear diarylheptanoids
Diarylheptanoids
Linear diarylheptanoids
Shikimates and Phenylpropanoids
18.011
18
0.6422
0
222
223
37
36.021
36
0.637
0
222
225
37
-42.011
-42
0.5495
0
222
745
37
1.979
1
0.8698
0
271
718
42
-0.063
0
0.715
0
557
451
90
-0.002
0
0.7931
0
557
6
90
-1.007
-1
0.9601
0
259
260
54
-291.098
-291
0.7793
0
259
264
54
17.004
17
0.8278
0
259
261
54
0.0
0
0.6854
0
28
414
110
0.0
0
0.7334
0
28
616
110
-470.164
-470
0.6654
0
276
117
14
-2.016
-2
0.8127
0
276
678
14
14.014
14
0.6321
0
446
24
16
0.0
0
0.6971
0
446
582
16
18.011
18
0.7395
0
735
734
17
0.984
0
0.5538
0
735
220
17
17.004
17
0.4529
0
735
733
17
-0.0
0
0.9303
0
769
768
12
-15.995
-15
0.8082
0
769
761
12
-18.011
-18
0.7968
0
769
759
12
-1.007
-1
0.9739
0
719
718
42
-432.685
-432
0.4706
0
789
870
51
-41.027
-41
0.6404
0
789
774
51
-26.016
-26
0.4302
0
789
779
51
-42.011
-42
0.6709
0
789
773
51
-1.007
-1
0.9376
0
409
408
4
-232.121
-232
0.8498
0
409
412
4
-18.011
-18
0.8822
0
409
233
4
42.011
42
0.9415
0
409
642
4
-1.007
-1
0.9056
0
268
267
11
32.026
32
0.6083
0
268
391
11
66.047
66
0.6392
0
268
193
11
-1.007
-1
0.9463
0
733
734
17
1.991
1
0.6258
0
733
219
17
-16.02
-16
0.458
0
733
220
17
-14.018
-14
0.8327
0
77
168
41
1.005
1
0.8221
0
77
92
41
-0.002
0
1.0
0
77
93
41
18.009
18
0.8011
0
77
94
41
-1.007
-1
0.9183
0
340
341
32
-0.0
0
1.0
0
340
334
32
0.0
0
0.9184
0
793
794
108
0.0
0
0.9932
0
793
795
108
0.0
0
0.8982
0
793
796
108
18.011
18
0.6974
0
98
99
8
315.099
315
0.7722
0
98
113
8
354.147
354
0.7232
0
98
230
8
351.099
351
0.7377
0
98
619
8
336.136
336
0.7747
0
98
637
8
-13.979
-13
0.9859
0
807
561
53
-15.995
-15
0.9846
0
807
801
53
21.982
21
0.983
0
462
464
143
-15.995
-15
0.4233
0
71
378
131
-1.007
-1
0.6984
0
113
112
8
18.011
18
0.7954
0
113
114
8
84.036
84
0.707
0
113
482
8
39.047
39
0.7919
0
113
230
8
13.982
13
0.6821
0
597
258
11
-90.045
-90
0.6012
0
597
569
11
21.982
21
0.3109
0
186
188
23
0.984
0
0.9399
0
415
483
8
-33.982
-33
0.7539
0
208
566
29
18.011
18
0.8945
0
208
209
29
90.048
90
0.6489
0
208
600
29
-15.995
-15
0.6744
0
824
815
108
0.0
0
0.9925
0
55
586
10
-15.995
-15
0.7994
0
55
390
10
2.016
2
0.8166
0
55
59
10
0.0
0
0.9912
0
55
731
10
-15.995
-15
0.8032
0
55
58
10
41.003
41
0.9538
0
642
408
4
274.132
274
0.8094
0
642
412
4
0.003
0
1.0
0
45
67
128
-26.016
-26
0.8722
0
828
840
19
-64.016
-64
0.5858
0
828
850
19
-45.97
-45
0.828
0
645
8
24
-124.016
-124
0.9187
0
645
654
24
-105.035
-105
0.825
0
645
736
24
18.011
18
0.7324
0
83
82
57
18.01
18
0.7139
0
83
86
57
-282.147
-282
0.6475
0
83
87
57
23.015
23
0.6988
0
114
151
8
-125.948
-125
0.9374
0
833
771
53
-15.995
-15
0.9757
0
833
822
53
0.0
0
0.9753
0
833
328
53
-47.985
-47
0.9437
0
833
802
53
-31.99
-31
0.9433
0
833
808
53
-31.99
-31
0.8575
0
562
319
76
26.016
26
0.724
0
562
590
76
-16.031
-16
0.8643
0
781
787
12
-14.016
-14
0.6596
0
376
404
66
14.016
14
0.7025
0
376
250
66
-15.995
-15
0.9174
0
376
69
66
15.995
15
0.9309
0
376
575
66
1.007
1
0.6892
0
703
389
88
-1.007
-1
0.7115
0
703
704
88
-15.995
-15
0.6424
0
703
286
88
-180.063
-180
0.8215
0
521
509
24
18.011
18
0.8675
0
521
522
24
-162.053
-162
0.8249
0
521
613
24
-144.042
-144
0.8259
0
521
614
24
18.011
18
0.6987
0
381
380
102
-53.063
-53
0.9448
0
771
752
53
-109.953
-109
0.9502
0
771
822
53
-5.974
-5
0.7908
0
319
590
76
-235.121
-235
0.4416
0
490
491
75
-21.982
-21
0.6282
0
490
488
75
257.103
257
0.7249
0
490
489
75
18.011
18
0.536
0
38
39
14
36.021
36
0.4735
0
38
41
14
2.016
2
0.4474
0
38
117
14
36.021
36
0.8366
0
535
531
26
18.01
18
0.8066
0
535
532
26
-60.021
-60
0.7691
0
756
783
12
-72.021
-72
0.7155
0
756
785
12
-48.036
-48
0.8682
0
756
777
12
-31.99
-31
0.7374
0
756
767
12
51.043
51
0.5214
0
472
797
125
-2.015
-2
0.2723
0
472
476
125
0.112
0
0.5505
0
176
460
83
-0.112
0
0.5382
0
176
29
83
-31.99
-31
0.7866
0
288
287
88
15.995
15
0.9041
0
288
389
88
15.995
15
0.8369
0
288
704
88
-194.043
-194
0.5115
0
240
825
95
0.007
0
0.709
0
419
525
61
-1.007
-1
0.8092
0
249
250
66
-1.007
-1
0.649
0
249
404
66
131.071
131
0.706
0
249
835
66
131.071
131
0.6935
0
249
836
66
0.0
0
0.6945
0
576
70
58
30.011
30
0.6127
0
576
252
58
29.974
29
0.5723
0
576
330
58
15.995
15
0.5056
0
576
377
58
30.011
30
0.4678
0
576
405
58
-57.021
-57
0.6909
0
864
856
27
-0.0
0
0.8877
0
864
866
27
-57.021
-57
0.7543
0
864
854
27
-0.0
0
0.8777
0
864
865
27
-149.919
-149
0.7585
0
838
762
68
-0.001
0
1.0
0
54
57
98
0.0
0
0.9649
0
759
760
12
193.062
193
0.8138
0
759
300
12
-60.021
-60
0.8638
0
759
787
12
-182.167
-182
0.8032
0
759
844
12
-162.053
-162
0.8843
0
329
324
30
1.979
1
0.8501
0
329
578
30
15.995
15
0.5093
0
245
119
14
18.011
18
0.562
0
245
244
14
0.0
0
0.9486
0
290
164
49
162.032
162
0.8906
0
290
121
49
144.021
144
0.862
0
290
122
49
161.024
161
0.7948
0
290
120
49
0.0
0
0.8911
0
290
190
49
-176.032
-176
0.6503
0
556
772
18
15.997
15
0.7218
0
556
552
18
17.027
17
0.6259
0
581
600
29
-81.01
-81
0.7367
0
309
227
77
-0.001
0
0.9957
0
149
19
94
-0.056
0
0.5216
0
149
507
94
151.067
151
0.3937
0
149
26
94
-80.964
-80
0.921
0
848
138
119
-15.995
-15
0.9418
0
848
842
119
-1.007
-1
0.6834
0
439
438
86
180.224
180
0.6586
0
482
304
8
18.011
18
0.7483
0
482
483
8
-13.979
-13
0.984
0
821
272
53
0.0
0
0.9825
0
821
820
53
-15.995
-15
0.9825
0
821
809
53
-15.995
-15
0.9851
0
821
806
53
18.01
18
0.6117
0
117
119
14
15.995
15
0.8618
0
679
277
52
-1.007
-1
0.8782
0
344
343
50
39.011
39
0.6815
0
631
589
6
-79.052
-79
0.3344
0
631
570
6
-0.011
0
0.68
0
631
540
6
-258.096
-258
0.6997
0
631
634
6
0.0
0
0.7505
0
414
616
110
0.0
0
0.8762
0
190
164
49
162.032
162
0.8308
0
190
121
49
144.021
144
0.8038
0
190
122
49
161.024
161
0.7412
0
190
120
49
-43.99
-43
0.7172
0
761
783
12
-15.995
-15
0.882
0
761
768
12
-62.015
-62
0.8013
0
761
750
12
67.054
67
0.7361
0
358
310
11
-1.007
-1
0.9253
0
358
359
11
11.941
11
0.6128
0
358
620
11
-106.005
-106
0.7404
0
358
661
11
-1.007
-1
0.6702
0
116
115
106
-205.059
-205
0.6606
0
47
44
45
-1.007
-1
0.9568
0
136
137
35
0.984
0
0.7241
0
219
734
17
18.011
18
0.6027
0
219
220
17
-62.016
-62
0.749
0
753
777
12
-1.007
-1
0.9183
0
341
334
32
29.953
29
0.6276
0
601
10
72
29.953
29
0.5422
0
601
485
72
18.011
18
0.7228
0
604
605
79
36.021
36
0.6301
0
604
608
79
-1.007
-1
0.707
0
696
697
132
-68.063
-68
0.7672
0
346
347
135
68.063
68
0.7672
0
346
331
135
-17.026
-17
0.8139
0
862
859
89
-17.026
-17
0.8038
0
862
858
89
-88.125
-88
0.4952
0
823
852
14
-18.011
-18
0.492
0
823
811
14
21.982
21
0.9492
0
596
593
64
0.0
0
0.8118
0
738
721
33
0.0
0
0.7042
0
289
163
2
0.0
0
0.6878
0
289
189
2
329.063
329
0.5567
0
143
418
78
-15.995
-15
0.8319
0
704
287
88
0.0
0
0.8088
0
704
389
88
-1.007
-1
0.6829
0
704
388
88
-14.016
-14
0.7867
0
775
780
124
-13.979
-13
0.9792
0
803
197
53
-26.016
-26
0.9777
0
803
792
53
-15.995
-15
0.9866
0
803
806
53
-15.995
-15
0.9834
0
803
809
53
-15.995
-15
0.9848
0
803
810
53
-15.995
-15
0.8466
0
611
495
39
114.053
114
0.5588
0
611
523
39
176.032
176
0.9243
0
635
867
14
-352.064
-352
0.4515
0
635
244
14
-136.11
-136
0.622
0
635
678
14
176.032
176
0.9635
0
635
868
14
-2.016
-2
0.7315
0
847
846
27
-72.021
-72
0.8141
0
847
860
27
-1.007
-1
0.8602
0
599
486
8
-0.948
0
0.6892
0
599
332
8
-16.943
-16
0.7373
0
599
417
8
-2.016
-2
0.8256
0
586
59
10
0.0
0
0.997
0
586
731
10
-29.974
-29
0.4556
0
330
70
58
0.036
0
0.7749
0
330
252
58
-0.036
0
0.6078
0
330
405
58
146.058
146
0.6201
0
330
655
58
-14.016
-14
0.8003
0
749
748
87
76.031
76
0.7417
0
569
310
11
-374.121
-374
0.7696
0
496
492
8
118.006
118
0.5929
0
658
732
50
-224.048
-224
0.6849
0
658
308
50
-15.995
-15
0.9815
0
139
820
53
0.0
0
0.9854
0
139
810
53
13.979
13
0.984
0
139
673
53
0.0
0
0.9347
0
868
867
14
-94.042
-94
0.6293
0
868
853
14
312.142
312
0.6236
0
868
678
14
-290.09
-290
0.794
0
264
260
54
-15.995
-15
0.98
0
561
197
53
-506.185
-506
0.5581
0
678
41
14
-162.053
-162
0.6901
0
715
702
10
-14.016
-14
0.8327
0
93
168
41
-1.007
-1
0.8221
0
93
92
41
18.011
18
0.8011
0
93
94
41
-163.049
-163
0.5993
0
454
8
24
133.053
133
0.6778
0
454
509
24
-29.0
-29
0.6851
0
454
522
24
41.953
41
0.5824
0
21
416
94
-0.057
0
0.5513
0
21
507
94
21.982
21
0.7742
0
474
476
125
229.088
229
0.3324
0
474
475
125
-36.915
-36
0.806
0
625
524
102
-169.053
-169
0.6326
0
705
690
62
-30.011
-30
0.6966
0
69
250
66
0.0
0
0.8784
0
69
575
66
-233.128
-233
0.8055
0
408
412
4
66.047
66
0.596
0
192
267
11
-1.007
-1
0.9726
0
192
193
11
-177.039
-177
0.8427
0
192
851
11
-306.186
-306
0.5929
0
670
9
10
-302.152
-302
0.7977
0
670
665
10
-320.163
-320
0.9128
0
670
666
10
78.139
78
0.4957
0
107
2
7
-136.995
-136
0.7853
0
107
816
7
211.073
211
0.8529
0
760
299
12
193.062
193
0.8697
0
760
300
12
-60.021
-60
0.8629
0
760
787
12
-182.167
-182
0.8518
0
760
844
12
-159.034
-159
0.6546
0
629
784
147
-57.021
-57
0.7311
0
865
856
27
0.0
0
0.8719
0
865
866
27
-57.021
-57
0.805
0
865
854
27
-190.048
-190
0.4559
0
869
39
14
-208.058
-208
0.4718
0
869
41
14
-10.038
-10
0.5195
0
524
553
102
0.0
0
0.9231
0
795
794
108
0.0
0
0.8974
0
795
796
108
0.981
0
0.6565
0
109
20
25
-14.016
-14
0.5662
0
109
337
25
-1.991
-1
0.6232
0
109
203
25
-1.007
-1
0.9857
0
135
134
84
-106.005
-106
0.7945
0
359
662
11
-24.0
-24
0.8614
0
359
656
11
-13.031
-13
0.6122
0
359
683
11
66.047
66
0.7448
0
359
310
11
-39.995
-39
0.7904
0
785
768
12
18.011
18
0.8634
0
511
510
13
-53.026
-53
0.7555
0
511
16
13
-82.005
-82
0.7968
0
662
656
11
-1.007
-1
0.9261
0
662
661
11
18.011
18
0.8105
0
649
650
127
0.0
0
1.0
0
331
347
135
-1.007
-1
0.8906
0
62
63
74
-253.146
-253
0.7893
0
132
133
109
-125.897
-125
0.8364
0
871
870
51
0.0
0
1.0
0
508
502
46
0.0
0
0.983
0
508
12
46
0.0
0
0.9392
0
508
303
46
-13.979
-13
0.9927
0
810
673
53
0.0
0
0.9858
0
810
806
53
0.0
0
0.9872
0
810
809
53
-11.005
-11
0.7455
0
754
757
108
-95.026
-95
0.7318
0
754
796
108
-1.007
-1
0.6705
0
348
349
60
15.995
15
0.8358
0
61
732
50
0.0
0
1.0
0
61
50
50
15.995
15
0.8257
0
61
181
50
-14.988
-14
0.606
0
61
363
50
-1.007
-1
0.9796
0
61
49
50
-246.137
-246
0.8402
0
515
518
47
-1.007
-1
0.9912
0
515
514
47
-94.042
-94
0.6374
0
852
867
14
0.0
0
0.8976
0
852
853
14
-28.031
-28
0.6599
0
603
559
16
-30.012
-30
0.6781
0
603
24
16
-1.007
-1
0.7224
0
603
602
16
13.977
13
0.7853
0
666
9
10
18.011
18
0.8156
0
666
665
10
10.057
10
0.6313
0
666
702
10
-151.068
-151
0.3877
0
19
26
94
-0.057
0
0.5207
0
19
507
94
15.995
15
0.608
0
364
391
11
161.024
161
0.8592
0
120
164
49
-1.007
-1
0.8724
0
120
121
49
17.004
17
0.8343
0
120
122
49
30.011
30
0.6809
0
575
250
66
18.011
18
0.7587
0
425
424
29
18.01
18
0.6291
0
425
428
29
-128.12
-128
0.6162
0
757
815
108
-229.088
-229
0.2738
0
476
473
125
-130.048
-130
0.5788
0
495
523
39
-76.031
-76
0.2973
0
816
782
7
15.995
15
0.7622
0
587
59
10
52.068
52
0.5842
0
587
91
10
-0.984
0
0.5692
0
43
79
45
-1.007
-1
0.4599
0
43
44
45
18.011
18
0.9253
0
614
613
24
-324.105
-324
0.8635
0
614
509
24
-162.053
-162
0.9341
0
614
522
24
0.06
0
0.7972
0
332
486
8
-4.94
-4
0.6897
0
332
567
8
-1.007
-1
0.9467
0
153
152
115
15.995
15
0.7273
0
153
727
115
246.137
246
0.6465
0
517
516
47
0.061
0
0.7351
0
451
6
90
21.982
21
0.9819
0
73
75
81
-14.016
-14
0.595
0
94
169
41
-1.01
-1
0.8048
0
20
203
25
-13.035
-13
0.7235
0
20
337
25
-1.007
-1
0.9022
0
727
726
115
-94.042
-94
0.6467
0
853
867
14
-12.024
-12
0.6399
0
203
337
25
-286.144
-286
0.3194
0
311
315
44
-1.007
-1
0.9876
0
311
312
44
-305.199
-305
0.902
0
156
159
23
-2.016
-2
0.9653
0
156
185
23
-309.23
-309
0.8434
0
156
188
23
-15.995
-15
0.604
0
41
119
14
13.98
13
0.4454
0
41
298
14
15.995
15
0.9838
0
822
328
53
-31.99
-31
0.9544
0
822
802
53
-15.995
-15
0.9664
0
822
808
53
14.014
14
0.7863
0
582
24
16
-37.99
-37
0.5619
0
582
434
16
-24.0
-24
0.8627
0
755
751
73
-15.995
-15
0.6626
0
31
559
16
14.014
14
0.8008
0
31
24
16
0.0
0
0.7308
0
360
127
130
0.0
0
0.889
0
35
526
22
-71.037
-71
0.3668
0
510
16
13
-21.982
-21
0.6813
0
510
512
13
144.021
144
0.9099
0
122
164
49
18.011
18
0.924
0
122
121
49
-80.933
-80
0.915
0
827
2
7
-70.078
-70
0.8105
0
827
791
7
-0.0
0
0.9037
0
827
826
7
-56.063
-56
0.8599
0
827
798
7
31.99
31
0.4537
0
244
298
14
15.995
15
0.8257
0
53
258
11
0.001
0
1.0
0
53
56
11
2.016
2
0.6839
0
53
391
11
-28.033
-28
0.8631
0
53
672
11
0.001
0
1.0
0
681
692
133
-53.975
-53
0.6139
0
80
242
70
-17.026
-17
0.8035
0
860
856
27
-17.026
-17
0.8621
0
860
854
27
90.011
90
0.4735
0
383
555
9
4.031
4
0.5854
0
209
179
29
-0.921
0
0.4894
0
106
432
139
-1.981
-1
0.522
0
24
559
16
31.99
31
0.872
0
702
390
10
24.034
24
0.5291
0
702
9
10
31.99
31
0.8764
0
702
58
10
372.121
372
0.4788
0
710
709
65
31.99
31
0.5858
0
115
204
106
2.015
2
0.5609
0
119
39
14
-257.103
-257
0.7468
0
488
491
75
-279.085
-279
0.4472
0
488
489
75
-329.144
-329
0.5571
0
355
92
41
9.984
9
0.8349
0
308
435
50
0.0
0
0.9835
0
806
809
53
-13.979
-13
0.9892
0
806
673
53
-85.985
-85
0.7619
0
843
861
129
-90.047
-90
0.7853
0
843
800
129
-0.01
0
0.6891
0
766
767
12
-15.995
-15
0.8414
0
68
97
10
-154.027
-154
0.7075
0
68
59
10
-44.028
-44
0.9026
0
672
258
11
-28.034
-28
0.8631
0
672
56
11
-17.027
-17
0.5937
0
734
220
17
0.0
0
0.9329
0
181
732
50
15.995
15
0.8257
0
181
50
50
-1.007
-1
0.9229
0
181
180
50
-1.007
-1
0.9466
0
392
393
156
-24.871
-24
0.8043
0
798
2
7
-14.016
-14
0.973
0
798
791
7
-56.062
-56
0.9587
0
798
826
7
-42.047
-42
0.8596
0
798
782
7
17.004
17
0.6972
0
169
167
41
18.011
18
0.6666
0
169
168
41
15.995
15
0.8245
0
152
726
115
-1.007
-1
0.7414
0
204
205
106
30.011
30
0.9673
0
707
292
67
-2.016
-2
0.8111
0
59
731
10
21.982
21
0.8125
0
489
491
75
0.0
0
0.9993
0
29
460
83
12.001
12
0.7063
0
78
550
62
-15.995
-15
0.5983
0
287
285
88
-1.007
-1
0.7457
0
287
286
88
-15.995
-15
0.8633
0
287
389
88
-1.007
-1
0.8628
0
91
90
10
-176.032
-176
0.9403
0
861
800
129
-15.995
-15
0.9154
0
324
563
30
14.016
14
0.7713
0
363
215
50
-14.988
-14
0.606
0
363
50
50
177.046
177
0.5734
0
421
422
36
21.982
21
0.5912
0
421
423
36
303.183
303
0.8598
0
159
185
23
-44.026
-44
0.2594
0
741
274
56
-88.031
-88
0.6477
0
97
353
10
-152.011
-152
0.8483
0
97
58
10
-106.042
-106
0.7817
0
97
352
10
152.011
152
0.8397
0
97
390
10
-3.047
-3
0.8882
0
230
619
8
-42.01
-42
0.6796
0
230
698
8
18.011
18
0.8482
0
352
353
10
-1.007
-1
0.825
0
352
351
10
-30.011
-30
0.8654
0
836
813
66
0.0
0
0.9664
0
836
835
66
-14.011
-14
0.9423
0
786
783
12
-42.006
-42
0.7895
0
786
768
12
-0.004
0
0.897
0
786
787
12
-14.016
-14
0.9412
0
800
805
129
30.011
30
0.5908
0
656
129
11
-285.137
-285
0.7042
0
315
312
44
-27.024
-27
0.507
0
559
602
16
-15.995
-15
0.6934
0
286
284
88
-15.995
-15
0.7115
0
286
388
88
166.048
166
0.7161
0
698
610
8
-1.007
-1
0.9796
0
49
50
50
15.995
15
0.8717
0
49
180
50
-162.053
-162
0.5605
0
615
523
39
-1.007
-1
0.5218
0
387
386
137
0.0
0
0.7466
0
485
10
72
-39.084
-39
0.8857
0
764
752
53
162.032
162
0.641
0
123
166
82
162.032
162
0.9434
0
121
164
49
-31.99
-31
0.9593
0
197
272
53
-13.979
-13
0.9865
0
197
801
53
18.011
18
0.6557
0
529
528
120
0.0
0
0.7744
0
163
189
2
-21.982
-21
0.7024
0
563
565
30
-13.979
-13
0.9907
0
809
673
53
48.0
48
0.6324
0
343
180
50
0.0
0
0.6553
0
22
279
20
18.011
18
0.8025
0
304
305
8
-32.099
-32
0.6953
0
846
837
27
-30.011
-30
0.8311
0
417
619
8
-180.064
-180
0.9091
0
522
613
24
-162.052
-162
0.9009
0
522
509
24
-30.011
-30
0.5225
0
252
70
58
14.016
14
0.5188
0
252
377
58
0.0
0
0.6521
0
252
405
58
-41.975
-41
0.7091
0
550
690
62
-38.0
-38
0.4942
0
850
840
19
-31.99
-31
0.6483
0
850
841
19
0.0
0
0.9055
0
796
794
108
-105.01
-105
0.9771
0
792
752
53
-450.277
-450
0.9094
0
401
398
14
-21.982
-21
0.7
0
469
471
69
3.01
3
0.5769
0
15
312
44
-28.031
-28
0.8842
0
782
791
7
-98.109
-98
0.7908
0
782
826
7
-15.995
-15
0.768
0
565
326
30
-11.928
-11
0.5943
0
398
298
14
-30.011
-30
0.8622
0
834
813
66
0.0
0
0.803
0
834
835
66
0.0
0
0.9884
0
390
58
10
15.995
15
0.8119
0
390
731
10
24.021
24
0.5526
0
430
695
168
18.011
18
0.8418
0
260
261
54
-342.116
-342
0.8217
0
509
613
24
-30.011
-30
0.5017
0
405
70
58
-14.016
-14
0.5055
0
405
377
58
0.0
0
0.9241
0
858
859
89
18.011
18
0.939
0
299
300
12
-1.007
-1
0.7685
0
129
128
11
-4.034
-4
0.684
0
9
665
10
0.0
0
0.9392
0
303
502
46
-0.0
0
0.9155
0
303
12
46
0.986
0
0.6684
0
303
442
46
-21.982
-21
0.8613
0
292
294
67
15.995
15
0.9833
0
272
673
53
-13.979
-13
0.9782
0
272
820
53
-1.007
-1
0.9702
0
168
167
41
-15.023
-15
0.6391
0
168
92
41
89.012
89
0.6352
0
424
600
29
18.011
18
0.6303
0
682
683
11
-0.0
0
0.876
0
845
844
12
-0.0
0
0.983
0
12
502
46
0.986
0
0.6868
0
12
442
46
15.994
15
0.8257
0
258
56
11
17.004
17
0.7583
0
353
351
10
124.029
124
0.6345
0
566
600
29
15.995
15
0.8358
0
50
732
50
-1.007
-1
0.7704
0
389
388
88
-42.011
-42
0.8738
0
768
787
12
-19.969
-19
0.7492
0
777
765
12
18.011
18
0.669
0
492
493
8
2.016
2
0.7467
0
492
610
8
-15.974
-15
0.9063
0
520
516
47
-37.956
-37
0.6701
0
520
518
47
0.0
0
0.9796
0
831
830
118
120.021
120
0.5978
0
211
553
102
-14.963
-14
0.8934
0
637
619
8
15.995
15
0.8155
0
731
58
10
47.985
47
0.9366
0
328
802
53
31.99
31
0.9462
0
328
808
53
446.085
446
0.4612
0
141
140
157
0.0
0
0.8201
0
854
856
27
-57.021
-57
0.822
0
854
866
27
-14.016
-14
0.7593
0
92
167
41
0.0
0
0.6656
0
131
391
11
-57.021
-57
0.7238
0
866
856
27
0.001
0
0.7615
0
177
150
112
2.015
2
0.6839
0
56
391
11
402.131
402
0.5115
0
294
293
67
-1.007
-1
0.9235
0
180
732
50
90.011
90
0.5823
0
380
553
102
-30.011
-30
0.874
0
813
835
66
-15.995
-15
0.8533
0
369
365
38
21.982
21
0.7139
0
516
518
47
-15.995
-15
0.9705
0
839
832
105
-247.144
-247
0.8369
0
518
514
47
-53.015
-53
0.9713
0
770
752
53
-264.136
-264
0.8954
0
82
87
57
-15.995
-15
0.5337
0
70
377
58
-21.982
-21
0.6848
0
422
420
36
-42.011
-42
0.6027
0
507
416
94
-39.022
-39
0.908
0
589
540
6
-176.032
-176
0.8628
0
193
851
11
18.011
18
0.7849
0
532
531
26
-15.995
-15
0.9779
0
802
808
53
-307.215
-307
0.9111
0
188
185
23
-10.855
-10
0.755
0
791
2
7
-70.078
-70
0.9437
0
791
826
7
-118.99
-118
0.9248
0
758
808
53
-80.933
-80
0.8737
0
826
2
7
nf_output/networking/clustersummary_with_groups.tsv 0000644 0000000 0000000 00000167030 14701257434 022273 0 ustar root root cluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean ATTRIBUTE_PerFileGrouping:GNPSGROUP:240807_pos_gutmls_working.mgf ATTRIBUTE_PerFileGrouping:GNPSGROUP:240807_pos_phytomls_working.mgf ATTRIBUTE_PerFileGrouping:GNPSGROUP:240820_posGlcA_standards_single_adduct_v2.mgf ATTRIBUTE_PerFileGrouping
1 1 163.075 0 163.075 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
2 1 391.284 1 391.284 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
3 1 413.266 1 413.266 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
4 1 429.24 1 429.24 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
5 1 198.075 1 198.075 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
6 1 199.083 0 199.083 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
7 1 229.093 0 229.093 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
8 1 295.117 1 295.117 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
9 1 299.125 1 299.125 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
10 1 180.99 0 180.99 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
11 1 297.082 1 297.082 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
12 1 127.039 0 127.039 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
13 1 149.059 1 149.059 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
14 1 176.08 0 176.08 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
15 1 289.154 0 289.154 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
16 1 104.071 0 104.071 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
17 1 118.086 0 118.086 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
18 1 129.066 0 129.066 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
19 1 184.985 1 184.985 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
20 1 186.983 0 186.983 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
21 1 184.985 0 184.985 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
22 1 152.047 1 152.047 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
23 1 165.065 0 165.065 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
24 1 181.071 1 181.071 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
25 1 539.16 0 539.16 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
26 1 336.053 0 336.053 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
27 1 450.321 1 450.321 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
28 1 255.157 1 255.157 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
29 1 171.026 1 171.026 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
30 1 152.047 1 152.047 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
31 1 167.056 1 167.056 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
32 1 355.087 1 355.087 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
33 1 189.038 1 189.038 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
34 1 205.012 0 205.012 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
35 1 167.07 1 167.07 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
36 1 149.059 1 149.059 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
37 1 231.122 1 231.122 0 0.0 1 0 0 240807_pos_gutmls_working.mgf
38 1 489.357 1 489.357 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
39 1 471.346 1 471.346 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
40 1 511.339 1 511.339 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
41 1 453.336 1 453.336 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
42 1 197.154 1 197.154 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
43 1 205.06 0 205.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
44 1 206.067 1 206.067 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
45 1 433.108 0 433.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
46 1 228.049 1 228.049 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
47 1 411.126 1 411.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
48 1 244.023 0 244.023 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
49 1 270.053 0 270.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
50 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
51 1 563.095 1 563.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
52 1 293.042 0 293.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
53 1 273.076 1 273.076 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
54 1 255.065 0 255.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
55 1 291.086 1 291.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
56 1 273.075 1 273.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
57 1 255.065 0 255.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
58 1 307.081 1 307.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
59 1 289.07 0 289.07 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
60 1 635.137 1 635.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
61 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
62 1 394.142 0 394.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
63 1 395.149 1 395.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
64 1 811.273 1 811.273 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
65 1 417.131 0 417.131 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
66 1 789.291 1 789.291 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
67 1 433.105 0 433.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
68 1 443.097 1 443.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
69 1 581.186 1 581.186 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
70 1 603.168 1 603.168 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
71 1 619.142 1 619.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
72 1 144.102 0 144.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
73 1 309.178 1 309.178 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
74 1 166.084 1 166.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
75 1 287.197 1 287.197 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
76 1 169.086 0 169.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
77 1 359.147 1 359.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
78 1 133.065 1 133.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
79 1 206.044 1 206.044 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
80 1 205.195 0 205.195 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
81 1 445.404 1 445.404 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
82 1 265.143 1 265.143 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
83 1 247.132 1 247.132 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
84 1 551.262 1 551.262 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
85 1 287.125 1 287.125 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
86 1 229.122 1 229.122 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
87 1 529.28 1 529.28 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
88 1 303.099 1 303.099 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
89 1 567.235 1 567.235 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
90 1 324.136 0 324.136 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
91 1 325.143 1 325.143 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
92 1 358.142 0 358.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
93 1 359.149 1 359.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
94 1 341.138 1 341.138 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
95 1 381.131 1 381.131 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
96 1 397.105 1 397.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
97 1 459.092 1 459.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
98 1 519.201 1 519.201 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
99 1 501.19 1 501.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
100 1 197.154 1 197.154 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
101 1 130.065 1 130.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
102 1 175.123 1 175.123 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
103 1 387.195 1 387.195 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
104 1 245.081 1 245.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
105 1 265.05 1 265.05 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
106 1 156.069 0 156.069 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
107 1 313.145 1 313.145 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
108 1 164.02 1 164.02 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
109 1 186.002 1 186.002 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
110 1 198.141 1 198.141 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
111 1 435.245 0 435.245 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
112 1 203.095 0 203.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
113 1 204.102 1 204.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
114 1 186.091 1 186.091 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
115 1 254.058 0 254.058 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
116 1 255.065 1 255.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
117 1 487.341 1 487.341 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
118 1 527.334 1 527.334 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
119 1 469.331 1 469.331 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
120 1 516.127 0 516.127 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
121 1 517.134 1 517.134 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
122 1 499.123 1 499.123 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
123 1 539.116 1 539.116 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
124 1 121.065 1 121.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
125 1 103.054 0 103.054 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
126 1 163.038 1 163.038 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
127 1 227.177 1 227.177 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
128 1 216.042 0 216.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
129 1 217.05 1 217.05 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
130 1 433.092 0 433.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
131 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
132 1 290.175 1 290.175 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
133 1 543.321 2 272.16 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
134 1 327.147 0 327.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
135 1 328.154 1 328.154 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
136 1 410.173 0 410.173 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
137 1 411.18 1 411.18 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
138 1 446.085 1 446.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
139 1 447.092 1 447.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
140 1 915.159 1 915.159 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
141 1 469.074 1 469.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
142 1 466.148 1 466.148 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
143 1 449.144 1 449.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
144 1 955.284 1 955.284 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
145 1 489.137 1 489.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
146 1 431.134 0 431.134 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
147 1 505.111 1 505.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
148 1 135.08 0 135.08 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
149 1 184.986 1 184.986 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
150 1 153.127 0 153.127 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
151 1 163.075 1 163.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
152 1 284.068 0 284.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
153 1 285.076 1 285.076 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
154 1 591.126 1 591.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
155 1 307.058 0 307.058 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
156 1 306.206 1 306.206 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
157 1 633.387 1 633.387 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
158 1 328.188 1 328.188 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
159 1 611.405 1 611.405 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
160 1 344.162 0 344.162 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
161 1 327.107 1 327.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
162 1 675.19 1 675.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
163 1 354.095 0 354.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
164 1 355.102 1 355.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
165 1 731.179 1 731.179 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
166 1 377.084 1 377.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
167 1 372.157 0 372.157 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
168 1 373.165 1 373.165 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
169 1 355.153 1 355.153 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
170 1 767.304 1 767.304 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
171 1 395.147 1 395.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
172 1 337.143 0 337.143 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
173 1 411.12 1 411.12 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
174 1 657.07 1 657.07 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
175 1 147.044 1 147.044 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
176 1 171.138 1 171.138 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
177 1 153.127 1 153.127 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
178 1 341.269 1 341.269 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
179 1 219.174 1 219.174 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
180 1 254.058 0 254.058 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
181 1 255.065 1 255.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
182 1 531.105 1 531.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
183 1 277.047 0 277.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
184 1 293.021 1 293.021 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
185 1 308.222 1 308.222 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
186 1 637.419 1 637.419 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
187 1 330.204 1 330.204 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
188 1 615.437 1 615.437 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
189 1 354.095 0 354.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
190 1 355.102 1 355.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
191 1 377.084 1 377.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
192 1 368.126 0 368.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
193 1 369.133 1 369.133 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
194 1 759.241 1 759.241 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
195 1 391.115 1 391.115 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
196 1 407.089 1 407.089 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
197 1 417.118 1 417.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
198 1 855.211 1 855.211 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
199 1 439.1 1 439.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
200 1 381.097 0 381.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
201 1 833.229 1 833.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
202 1 455.074 1 455.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
203 1 187.993 0 187.993 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
204 1 222.068 0 222.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
205 1 223.075 1 223.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
206 1 245.057 0 245.057 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
207 1 445.143 1 445.143 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
208 1 233.154 1 233.154 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
209 1 215.142 1 215.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
210 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
211 1 295.129 1 295.129 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
212 1 317.111 0 317.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
213 1 589.25 1 589.25 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
214 1 333.085 0 333.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
215 1 300.063 0 300.063 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
216 1 301.071 1 301.071 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
217 1 623.116 1 623.116 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
218 1 323.053 0 323.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
219 1 415.321 1 415.321 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
220 1 397.31 1 397.31 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
221 1 379.3 1 379.3 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
222 1 517.316 1 517.316 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
223 1 499.305 1 499.305 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
224 1 539.298 0 539.298 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
225 1 481.295 1 481.295 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
226 1 555.272 1 555.272 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
227 1 147.068 1 147.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
228 1 130.065 0 130.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
229 1 137.059 1 137.059 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
230 1 165.055 0 165.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
231 1 147.044 1 147.044 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
232 1 214.111 0 214.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
233 1 215.118 1 215.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
234 1 271.096 1 271.096 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
235 1 563.168 1 563.168 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
236 1 293.078 1 293.078 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
237 1 309.052 1 309.052 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
238 1 579.142 1 579.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
239 1 294.183 0 294.183 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
240 1 277.179 1 277.179 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
241 1 317.172 1 317.172 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
242 1 259.169 1 259.169 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
243 1 333.146 1 333.146 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
244 1 471.347 1 471.347 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
245 1 453.336 1 453.336 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
246 1 963.668 1 963.668 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
247 1 493.329 0 493.329 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
248 1 941.687 1 941.687 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
249 1 610.19 1 610.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
250 1 611.197 1 611.197 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
251 1 593.186 1 593.186 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
252 1 633.179 1 633.179 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
253 1 649.153 1 649.153 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
254 1 163.075 0 163.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
255 1 367.094 1 367.094 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
256 1 345.112 1 345.112 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
257 1 383.068 1 383.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
258 1 257.081 1 257.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
259 1 290.09 0 290.09 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
260 1 291.098 1 291.098 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
261 1 273.086 1 273.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
262 1 603.17 1 603.17 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
263 1 313.079 1 313.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
264 1 581.188 1 581.188 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
265 1 329.053 1 329.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
266 1 619.144 1 619.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
267 1 302.079 0 302.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
268 1 303.086 1 303.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
269 1 371.149 1 371.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
270 1 393.131 1 393.131 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
271 1 448.101 0 448.101 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
272 1 449.108 1 449.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
273 1 897.208 1 897.208 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
274 1 471.201 1 471.201 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
275 1 493.183 1 493.183 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
276 1 957.505 1 957.505 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
277 1 997.498 1 997.498 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
278 1 149.107 1 149.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
279 1 152.047 1 152.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
280 1 153.055 0 153.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
281 1 179.107 1 179.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
282 1 161.096 0 161.096 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
283 1 225.149 1 225.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
284 1 270.053 0 270.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
285 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
286 1 286.048 0 286.048 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
287 1 287.055 1 287.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
288 1 319.045 1 319.045 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
289 1 354.095 0 354.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
290 1 355.102 1 355.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
291 1 377.084 1 377.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
292 1 403.139 1 403.139 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
293 1 827.252 1 827.252 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
294 1 425.121 1 425.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
295 1 441.095 1 441.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
296 1 843.226 0 843.226 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
297 1 457.368 1 457.368 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
298 1 439.357 1 439.357 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
299 1 541.192 1 541.192 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
300 1 523.18 1 523.18 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
301 1 563.174 1 563.174 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
302 1 579.147 1 579.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
303 1 127.039 1 127.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
304 1 300.29 1 300.29 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
305 1 282.279 1 282.279 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
306 1 322.272 1 322.272 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
307 1 167.034 0 167.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
308 1 149.023 1 149.023 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
309 1 228.079 1 228.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
310 1 229.086 1 229.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
311 1 285.137 0 285.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
312 1 286.144 1 286.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
313 1 593.262 1 593.262 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
314 1 308.126 1 308.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
315 1 571.28 1 571.28 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
316 1 324.1 0 324.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
317 1 325.191 1 325.191 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
318 1 649.375 0 649.375 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
319 1 417.118 1 417.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
320 1 855.211 1 855.211 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
321 1 439.1 1 439.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
322 1 833.229 1 833.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
323 1 455.074 1 455.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
324 1 449.108 1 449.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
325 1 919.19 1 919.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
326 1 471.09 1 471.09 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
327 1 487.064 1 487.064 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
328 1 479.082 1 479.082 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
329 1 611.161 1 611.161 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
330 1 633.143 1 633.143 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
331 1 273.258 1 273.258 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
332 1 154.086 0 154.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
333 1 136.075 1 136.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
334 1 192.042 0 192.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
335 1 178.035 1 178.035 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
336 1 377.046 0 377.046 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
337 1 200.017 0 200.017 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
338 1 355.064 1 355.064 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
339 1 215.991 0 215.991 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
340 1 192.042 0 192.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
341 1 193.05 1 193.05 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
342 1 215.031 1 215.031 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
343 1 206.058 0 206.058 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
344 1 207.065 1 207.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
345 1 229.047 0 229.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
346 1 205.195 1 205.195 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
347 1 273.258 1 273.258 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
348 1 482.121 0 482.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
349 1 483.129 0 483.129 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
350 1 505.111 1 505.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
351 1 564.127 0 564.127 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
352 1 565.134 1 565.134 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
353 1 547.123 1 547.123 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
354 1 587.116 1 587.116 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
355 1 687.286 1 687.286 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
356 1 709.268 1 709.268 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
357 1 725.242 1 725.242 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
358 1 162.032 0 162.032 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
359 1 163.039 1 163.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
360 1 227.177 1 227.177 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
361 1 273.076 1 273.076 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
362 1 285.221 0 285.221 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
363 1 286.048 0 286.048 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
364 1 287.055 1 287.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
365 1 409.149 1 409.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
366 1 839.273 1 839.273 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
367 1 431.131 1 431.131 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
368 1 447.105 1 447.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
369 1 425.144 0 425.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
370 1 871.263 1 871.263 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
371 1 447.126 0 447.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
372 1 441.139 1 441.139 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
373 1 903.253 1 903.253 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
374 1 463.121 1 463.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
375 1 479.095 1 479.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
376 1 597.181 1 597.181 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
377 1 619.163 1 619.163 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
378 1 635.137 1 635.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
379 1 295.189 1 295.189 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
380 1 265.118 1 265.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
381 1 247.107 0 247.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
382 1 551.211 1 551.211 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
383 1 287.1 1 287.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
384 1 529.229 1 529.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
385 1 303.074 1 303.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
386 1 300.063 0 300.063 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
387 1 301.071 1 301.071 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
388 1 302.043 0 302.043 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
389 1 303.05 1 303.05 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
390 1 307.081 1 307.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
391 1 271.06 1 271.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
392 1 374.1 0 374.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
393 1 375.107 1 375.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
394 1 771.19 1 771.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
395 1 397.089 1 397.089 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
396 1 413.063 1 413.063 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
397 1 787.164 1 787.164 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
398 1 451.284 1 451.284 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
399 1 923.543 1 923.543 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
400 1 473.266 1 473.266 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
401 1 901.561 1 901.561 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
402 1 597.394 1 597.394 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
403 1 610.19 0 610.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
404 1 611.197 1 611.197 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
405 1 633.179 1 633.179 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
406 1 625.213 1 625.213 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
407 1 647.195 1 647.195 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
408 1 232.121 0 232.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
409 1 233.128 1 233.128 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
410 1 487.232 1 487.232 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
411 1 255.11 1 255.11 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
412 1 465.25 1 465.25 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
413 1 271.084 1 271.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
414 1 255.157 1 255.157 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
415 1 103.038 1 103.038 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
416 1 143.031 0 143.031 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
417 1 138.091 1 138.091 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
418 1 120.08 1 120.08 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
419 1 187.058 0 187.058 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
420 1 178.053 1 178.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
421 1 377.081 1 377.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
422 1 200.035 0 200.035 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
423 1 355.099 1 355.099 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
424 1 232.118 1 232.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
425 1 214.107 1 214.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
426 1 485.211 1 485.211 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
427 1 254.1 1 254.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
428 1 196.097 1 196.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
429 1 463.229 1 463.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
430 1 270.074 1 270.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
431 1 360.042 1 360.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
432 1 156.99 1 156.99 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
433 1 124.039 1 124.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
434 1 129.066 1 129.066 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
435 1 139.039 1 139.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
436 1 177.016 0 177.016 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
437 1 163.039 1 163.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
438 1 238.084 0 238.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
439 1 239.091 1 239.091 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
440 1 221.08 1 221.08 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
441 1 104.071 1 104.071 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
442 1 126.053 1 126.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
443 1 152.047 1 152.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
444 1 156.102 0 156.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
445 1 159.04 0 159.04 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
446 1 167.056 1 167.056 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
447 1 189.038 0 189.038 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
448 1 333.105 1 333.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
449 1 168.042 0 168.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
450 1 375.053 1 375.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
451 1 199.021 0 199.021 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
452 1 567.168 1 567.168 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
453 1 295.079 1 295.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
454 1 458.166 1 458.166 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
455 1 937.306 1 937.306 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
456 1 480.148 1 480.148 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
457 1 496.122 1 496.122 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
458 1 197.154 1 197.154 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
459 1 279.157 0 279.157 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
460 1 171.026 1 171.026 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
461 1 160.097 1 160.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
462 1 341.168 1 341.168 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
463 1 182.079 1 182.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
464 1 319.186 1 319.186 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
465 1 357.142 0 357.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
466 1 173.021 0 173.021 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
467 1 195.003 1 195.003 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
468 1 345.035 1 345.035 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
469 1 177.098 0 177.098 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
470 1 159.087 0 159.087 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
471 1 199.08 0 199.08 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
472 1 457.17 2 229.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
473 1 230.096 1 230.096 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
474 1 481.166 1 481.166 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
475 1 252.078 1 252.078 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
476 1 459.184 1 459.184 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
477 1 253.093 1 253.093 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
478 1 275.075 1 275.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
479 1 217.072 1 217.072 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
480 1 163.039 1 163.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
481 1 110.037 0 110.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
482 1 120.066 1 120.066 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
483 1 102.054 1 102.054 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
484 1 143.034 0 143.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
485 1 180.99 0 180.99 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
486 1 154.027 0 154.027 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
487 1 219.048 0 219.048 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
488 1 258.11 1 258.11 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
489 1 537.195 1 537.195 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
490 1 280.092 1 280.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
491 1 515.213 1 515.213 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
492 1 375.129 1 375.129 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
493 1 357.117 1 357.117 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
494 1 771.232 1 771.232 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
495 1 397.111 1 397.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
496 1 749.25 1 749.25 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
497 1 413.084 1 413.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
498 1 457.112 1 457.112 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
499 1 479.094 1 479.094 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
500 1 123.055 1 123.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
501 1 245.103 1 245.103 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
502 1 127.039 0 127.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
503 1 136.043 1 136.043 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
504 1 102.034 0 102.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
505 1 181.026 0 181.026 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
506 1 347.095 1 347.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
507 1 185.042 0 185.042 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
508 1 127.039 0 127.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
509 1 325.113 1 325.113 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
510 1 175.108 0 175.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
511 1 157.097 0 157.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
512 1 197.09 1 197.09 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
513 1 203.053 0 203.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
514 1 246.137 0 246.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
515 1 247.144 1 247.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
516 1 515.263 1 515.263 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
517 1 269.126 1 269.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
518 1 493.281 1 493.281 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
519 1 285.1 1 285.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
520 1 531.237 1 531.237 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
521 1 505.176 1 505.176 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
522 1 487.165 1 487.165 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
523 1 527.158 1 527.158 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
524 1 165.069 1 165.069 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
525 1 187.051 0 187.051 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
526 1 167.07 1 167.07 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
527 1 149.059 1 149.059 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
528 1 180.033 1 180.033 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
529 1 162.021 0 162.021 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
530 1 202.014 0 202.014 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
531 1 183.086 0 183.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
532 1 165.075 1 165.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
533 1 387.147 1 387.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
534 1 205.068 1 205.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
535 1 147.065 0 147.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
536 1 198.003 1 198.003 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
537 1 209.128 1 209.128 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
538 1 231.11 0 231.11 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
539 1 417.25 1 417.25 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
540 1 259.092 1 259.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
541 1 539.16 1 539.16 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
542 1 281.074 1 281.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
543 1 517.178 1 517.178 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
544 1 297.048 1 297.048 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
545 1 269.101 1 269.101 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
546 1 595.2 1 595.2 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
547 1 309.094 1 309.094 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
548 1 573.218 1 573.218 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
549 1 325.068 1 325.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
550 1 121.064 1 121.064 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
551 1 149.06 1 149.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
552 1 193.099 1 193.099 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
553 1 175.108 1 175.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
554 1 371.19 0 371.19 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
555 1 197.09 0 197.09 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
556 1 177.102 1 177.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
557 1 199.084 0 199.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
558 1 353.197 1 353.197 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
559 1 183.051 0 183.051 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
560 1 365.095 0 365.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
561 1 433.113 1 433.113 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
562 1 449.108 1 449.108 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
563 1 465.103 1 465.103 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
564 1 951.18 1 951.18 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
565 1 487.085 1 487.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
566 1 267.136 1 267.136 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
567 1 159.026 0 159.026 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
568 1 152.047 1 152.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
569 1 153.055 0 153.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
570 1 180.052 1 180.052 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
571 1 202.034 0 202.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
572 1 347.149 1 347.149 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
573 1 329.138 1 329.138 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
574 1 311.128 1 311.128 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
575 1 581.186 1 581.186 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
576 1 603.168 1 603.168 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
577 1 619.142 1 619.142 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
578 1 609.181 1 609.181 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
579 1 631.163 1 631.163 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
580 1 139.052 0 139.052 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
581 1 160.133 0 160.133 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
582 1 167.056 1 167.056 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
583 1 355.087 1 355.087 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
584 1 189.038 0 189.038 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
585 1 333.105 1 333.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
586 1 291.086 1 291.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
587 1 273.075 1 273.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
588 1 603.147 1 603.147 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
589 1 298.115 1 298.115 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
590 1 423.092 1 423.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
591 1 445.074 1 445.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
592 1 138.055 1 138.055 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
593 1 297.085 1 297.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
594 1 160.037 0 160.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
595 1 102.034 0 102.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
596 1 275.103 1 275.103 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
597 1 243.099 1 243.099 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
598 1 115.038 0 115.038 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
599 1 155.034 0 155.034 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
600 1 143.106 0 143.106 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
601 1 151.037 1 151.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
602 1 210.075 0 210.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
603 1 211.083 1 211.083 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
604 1 245.077 1 245.077 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
605 1 227.066 0 227.066 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
606 1 511.128 1 511.128 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
607 1 267.059 1 267.059 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
608 1 209.056 1 209.056 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
609 1 283.033 0 283.033 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
610 1 373.112 1 373.112 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
611 1 413.105 1 413.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
612 1 429.079 1 429.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
613 1 667.229 1 667.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
614 1 649.218 1 649.218 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
615 1 689.211 1 689.211 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
616 1 255.157 1 255.157 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
617 1 122.027 0 122.027 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
618 1 124.076 1 124.076 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
619 1 168.102 1 168.102 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
620 1 150.091 1 150.091 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
621 1 188.176 1 188.176 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
622 1 411.075 1 411.075 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
623 1 217.032 1 217.032 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
624 1 196.074 1 196.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
625 1 201.984 0 201.984 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
626 1 254.088 1 254.088 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
627 1 529.151 1 529.151 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
628 1 276.07 0 276.07 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
629 1 218.067 0 218.067 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
630 1 507.169 1 507.169 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
631 1 259.104 0 259.104 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
632 1 539.182 1 539.182 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
633 1 281.086 1 281.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
634 1 517.2 1 517.2 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
635 1 823.411 1 823.411 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
636 1 845.393 1 845.393 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
637 1 183.065 1 183.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
638 1 165.054 1 165.054 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
639 1 387.105 1 387.105 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
640 1 205.047 0 205.047 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
641 1 190.111 0 190.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
642 1 191.118 1 191.118 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
643 1 403.21 1 403.21 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
644 1 381.229 1 381.229 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
645 1 341.087 1 341.087 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
646 1 703.148 1 703.148 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
647 1 363.069 1 363.069 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
648 1 681.166 1 681.166 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
649 1 419.134 1 419.134 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
650 1 401.123 1 401.123 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
651 1 859.242 1 859.242 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
652 1 441.116 1 441.116 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
653 1 457.09 1 457.09 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
654 1 465.103 1 465.103 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
655 1 487.085 1 487.085 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
656 1 187.039 1 187.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
657 1 395.053 1 395.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
658 1 373.071 1 373.071 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
659 1 411.027 1 411.027 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
660 1 173.096 0 173.096 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
661 1 268.037 0 268.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
662 1 269.044 1 269.044 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
663 1 559.064 1 559.064 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
664 1 291.026 1 291.026 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
665 1 303.159 1 303.159 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
666 1 285.148 1 285.148 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
667 1 627.293 1 627.293 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
668 1 325.141 1 325.141 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
669 1 267.138 1 267.138 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
670 1 605.311 1 605.311 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
671 1 336.123 1 336.123 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
672 1 301.109 1 301.109 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
673 1 433.113 1 433.113 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
674 1 887.201 1 887.201 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
675 1 455.095 1 455.095 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
676 1 865.219 1 865.219 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
677 1 539.097 1 539.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
678 1 959.521 1 959.521 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
679 1 981.503 1 981.503 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
680 1 189.079 0 189.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
681 1 190.086 1 190.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
682 1 194.081 1 194.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
683 1 176.07 1 176.07 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
684 1 409.137 0 409.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
685 1 216.063 1 216.063 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
686 1 387.155 1 387.155 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
687 1 232.037 1 232.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
688 1 198.053 0 198.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
689 1 199.06 0 199.06 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
690 1 163.039 1 163.039 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
691 1 208.097 0 208.097 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
692 1 190.086 1 190.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
693 1 230.079 1 230.079 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
694 1 415.186 1 415.186 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
695 1 246.053 1 246.053 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
696 1 224.068 0 224.068 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
697 1 225.076 1 225.076 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
698 1 207.065 1 207.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
699 1 471.126 1 471.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
700 1 449.144 1 449.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
701 1 274.084 1 274.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
702 1 275.091 1 275.091 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
703 1 302.043 0 302.043 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
704 1 303.05 1 303.05 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
705 1 332.092 1 332.092 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
706 1 665.191 1 665.191 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
707 1 373.128 1 373.128 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
708 1 355.117 1 355.117 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
709 1 767.231 1 767.231 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
710 1 395.11 1 395.11 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
711 1 337.107 1 337.107 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
712 1 411.084 1 411.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
713 1 783.205 1 783.205 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
714 1 436.137 0 436.137 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
715 1 437.144 1 437.144 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
716 1 459.126 1 459.126 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
717 1 475.1 1 475.1 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
718 1 446.121 0 446.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
719 1 447.129 1 447.129 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
720 1 429.117 1 429.117 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
721 1 915.232 1 915.232 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
722 1 469.111 1 469.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
723 1 893.25 1 893.25 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
724 1 485.084 1 485.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
725 1 931.206 1 931.206 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
726 1 268.074 0 268.074 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
727 1 269.081 1 269.081 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
728 1 559.136 1 559.136 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
729 1 291.063 1 291.063 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
730 1 307.037 1 307.037 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
731 1 291.086 1 291.086 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
732 1 255.065 1 255.065 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
733 1 413.329 0 413.329 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
734 1 414.337 1 414.337 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
735 1 396.326 1 396.326 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
736 1 446.121 1 446.121 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
737 1 447.129 1 447.129 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
738 1 915.232 1 915.232 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
739 1 469.111 1 469.111 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
740 1 485.084 1 485.084 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
741 1 515.228 1 515.228 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
742 1 497.216 1 497.216 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
743 1 537.209 1 537.209 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
744 1 553.183 1 553.183 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
745 1 559.327 1 559.327 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
746 1 581.308 1 581.308 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
747 1 597.282 1 597.282 0 0.0 0 1 0 240807_pos_phytomls_working.mgf
748 1 245.063 1 245.063 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
749 1 259.079 1 259.079 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
750 1 270.118 1 270.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
751 1 286.092 1 286.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
752 1 300.071 1 300.071 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
753 1 302.123 1 302.123 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
754 1 310.092 1 310.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
755 1 310.092 1 310.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
756 1 316.103 1 316.103 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
757 1 321.097 0 321.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
758 1 328.103 1 328.103 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
759 1 330.118 1 330.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
760 1 330.118 1 330.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
761 1 332.134 1 332.134 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
762 1 337.053 1 337.053 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
763 1 339.071 1 339.071 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
764 1 339.155 1 339.155 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
765 1 344.17 1 344.17 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
766 1 348.083 1 348.083 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
767 1 348.093 1 348.093 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
768 1 348.129 1 348.129 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
769 1 348.129 1 348.129 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
770 1 353.087 1 353.087 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
771 1 353.134 1 353.134 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
772 1 353.134 1 353.134 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
773 1 353.134 1 353.134 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
774 1 354.118 1 354.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
775 1 357.082 1 357.082 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
776 1 359.097 1 359.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
777 1 364.139 1 364.139 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
778 1 369.129 1 369.129 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
779 1 369.129 1 369.129 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
780 1 371.097 1 371.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
781 1 374.108 1 374.108 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
782 1 374.108 1 374.108 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
783 1 376.124 1 376.124 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
784 1 377.101 1 377.101 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
785 1 388.124 1 388.124 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
786 1 390.135 1 390.135 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
787 1 390.139 1 390.139 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
788 1 394.15 1 394.15 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
789 1 395.145 1 395.145 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
790 1 400.196 1 400.196 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
791 1 402.139 1 402.139 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
792 1 405.082 1 405.082 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
793 1 405.118 1 405.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
794 1 405.118 1 405.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
795 1 405.118 1 405.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
796 1 405.118 1 405.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
797 1 406.126 1 406.126 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
798 1 416.155 1 416.155 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
799 1 419.134 1 419.134 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
800 1 422.181 1 422.181 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
801 1 431.097 1 431.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
802 1 431.097 1 431.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
803 1 431.097 1 431.097 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
804 1 432.202 1 432.202 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
805 1 436.196 1 436.196 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
806 1 447.092 1 447.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
807 1 447.092 1 447.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
808 1 447.092 1 447.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
809 1 447.092 1 447.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
810 1 447.092 1 447.092 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
811 1 447.201 1 447.201 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
812 1 448.209 1 448.209 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
813 1 449.108 1 449.108 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
814 1 449.108 1 449.108 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
815 1 449.217 1 449.217 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
816 1 450.139 1 450.139 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
817 1 454.15 1 454.15 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
818 1 461.108 1 461.108 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
819 1 462.113 0 462.113 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
820 1 463.087 1 463.087 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
821 1 463.087 1 463.087 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
822 1 463.087 1 463.087 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
823 1 465.212 1 465.212 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
824 1 465.212 1 465.212 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
825 1 471.222 1 471.222 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
826 1 472.217 1 472.217 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
827 1 472.218 1 472.218 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
828 1 475.233 1 475.233 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
829 1 475.269 1 475.269 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
830 1 477.103 1 477.103 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
831 1 477.103 1 477.103 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
832 1 479.082 1 479.082 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
833 1 479.082 1 479.082 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
834 1 479.118 1 479.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
835 1 479.118 1 479.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
836 1 479.118 1 479.118 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
837 1 480.223 1 480.223 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
838 1 486.972 1 486.972 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
839 1 495.077 1 495.077 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
840 1 501.248 1 501.248 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
841 1 507.259 1 507.259 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
842 1 511.054 1 511.054 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
843 1 512.227 1 512.227 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
844 1 512.285 1 512.285 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
845 1 512.285 1 512.285 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
846 1 512.322 1 512.322 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
847 1 514.338 1 514.338 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
848 1 527.049 1 527.049 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
849 1 527.049 1 527.049 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
850 1 539.249 1 539.249 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
851 1 545.165 1 545.165 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
852 1 553.337 1 553.337 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
853 1 553.337 1 553.337 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
854 1 569.332 1 569.332 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
855 1 569.332 1 569.332 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
856 1 569.332 1 569.332 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
857 1 577.373 1 577.373 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
858 1 585.327 1 585.327 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
859 1 585.327 1 585.327 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
860 1 586.358 1 586.358 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
861 1 598.213 1 598.213 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
862 1 602.353 1 602.353 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
863 1 620.128 1 620.128 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
864 1 626.353 1 626.353 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
865 1 626.354 1 626.354 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
866 1 626.354 1 626.354 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
867 1 647.379 1 647.379 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
868 1 647.379 1 647.379 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
869 1 661.395 1 661.395 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
870 1 827.829 1 827.829 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
871 1 953.726 1 953.726 0 0.0 0 0 1 240820_posGlcA_standards_single_adduct_v2.mgf
nf_output/networking/params/ 0000755 0000000 0000000 00000000000 14701257414 015256 5 ustar root root nf_output/networking/params/0.params 0000644 0000000 0000000 00000000254 14701257414 016623 0 ustar root root ALIGNS_FORMAT=tsv
MIN_MATCHED_PEAKS=3
TOLERANCE_PEAK=0.005
TOLERANCE_PM=0.002
PAIRS_MIN_COSINE=0.25
MAX_SHIFT=1999.0
INPUT_SPECTRA_MS2=specs_ms.mgf
IDX_START=0
IDX_END=871
nf_output/summaryresult.tsv 0000644 0000000 0000000 00000000001 14701257416 015267 0 ustar root root
nf_output/240820_posGlcA_standards_single_adduct_v2.mgf.tsv 0000644 0000000 0000000 00000057613 14701257357 022642 0 ustar root root spectrum_id compound_name smiles collision_energy instrument ion_source charge adduct precursormz
GNPS2-PRIVATE-eaa9a02d03f54f62b5c27d01b2800d48 Ethyl glucuronide CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O 0 1+ NA 245.06317
GNPS2-PRIVATE-e673b8a2bba64035977e41725952a4d0 Propyl Beta-D-Glucuronide CCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O 0 1+ NA 259.07882
GNPS2-PRIVATE-ef6e70630f344a6a9b91601f85774da2 Propylene Glycol 1-Glucuronide (MixtureofDiastereomers) CC(COC1C(C(C(C(O1)C(=O)O)O)O)O)O 0 1+ NA 270.1183167
GNPS2-PRIVATE-d8f48dff5b2e4e3682f8f78092db320c 2-Aminophenyl Beta-D-Glucuronide C1=CC=C(C(=C1)N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 286.0921278
GNPS2-PRIVATE-14833e0a97064435803dd53091aef342 nicotinic acid acyl-b-D-Glucuronide C1=CC(=CN=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 300.0713924
GNPS2-PRIVATE-a224b3ceed22495ebf58cbe0c2148cab P-cresol glucuronide CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 302.1234436
GNPS2-PRIVATE-393566e3ffb94dc4afa3588a54fe51c2 4-HydroxyindoleO-b-D-Glucuronide C1=CC2=C(C=CN2)C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 1+ NA 310.0921278
GNPS2-PRIVATE-4e61b86a34e7419cbc053e61ac14c9d2 Indoxyl glucuronide C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 1+ NA 310.0921278
GNPS2-PRIVATE-f240ae8600534a1fb1fc29f6a3d0bddc Benzoic Acid Acyl-b-D-glucuronide C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 316.1026611
GNPS2-PRIVATE-288af9b7d29a4c08b0d9d832991944d4 1-Naphthol Beta-D-Glucuronide C1=CC=C2C(=C1)C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 0+ NA 321.0968789
GNPS2-PRIVATE-c73aaa6b901b4ed1a70593ee0b44e8ba Acetaminophen glucuronide CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 328.1026925
GNPS2-PRIVATE-22dba204bf6449df806814e757c15784 Dopamine 3-Beta-D-Glucuronide C1=CC(=C(C=C1CCN)O[C@H]2C(C([C@@H](C(O2)C(=O)O)O)O)O)O 0 1+ NA 330.1183426
GNPS2-PRIVATE-85f4e48617474874bfca46be8bb890d8 Dopamine 4-Beta-D-Glucuronide C1=CC(=C(C=C1CCN)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 330.1183426
GNPS2-PRIVATE-c6fc98a25c9e4209bae9cb52743c2e23 Tyrosol Glucuronide C1=CC(=CC=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 332.1337891
GNPS2-PRIVATE-8865d2a5b30f4f279606bdd522c385ae 1-Salicylate Glucuronide C1=CC=C(C(=C1)C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 337.053
GNPS2-PRIVATE-78b5619521494966a59bd1dd24d2a9ac 7-hydroxy Coumarin Glucuronide - aka Umbelliferone C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 1+ NA 339.071058
GNPS2-PRIVATE-cca4bac6b79c4dd5a2f75baf90b132ba nicotine N-b-D-Glucuronide CN1CCC[C@H]1C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O 0 1+ NA 339.1550624
GNPS2-PRIVATE-8c14ea3146bc4c81b7409b912e7b68db Thymol O-(beta)-D-Glucuronide CC1=CC(=C(C=C1)C(C)C)OC2C(C(C(C(O2)C(=O)O)O)O)O 0 1+ NA 344.1703491
GNPS2-PRIVATE-a5d08f815043436e897c950f22accbf9 3,4-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide C1=CC(=C(C=C1C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O 0 1+ NA 348.0825598
GNPS2-PRIVATE-435030269709406697c4b55d3670b0dd 3,5-Dihydroxybenzoic Acid 3-O-Beta-D-Glucuronide C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C(=O)O 0 1+ NA 348.0925598
GNPS2-PRIVATE-0d46e38f8dbd4143b175dfb78635fcfc 3’-Hydroxytyrosol4’-Glucuronide C1=CC(=C(C=C1CCO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 348.1287537
GNPS2-PRIVATE-da7f3812d7f94ebda15c9ab434d40f60 3’-Hydroxytyrosol 3’-Glucuronide C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O 0 1+ NA 348.1289063
GNPS2-PRIVATE-52cb025bd64b416c8ef8c3eb7e8d60ec 7-Hydroxy-4-Methyl Coumarin Glucuronide CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 1+ NA 353.0867081
GNPS2-PRIVATE-32a0f4fb46b6495a9da1503c83efabf1 Cotinine N-Alpha-D-Glucuronide CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@@H]3C(C([C@@H](C(O3)C(=O)[O-])O)O)O 0 1+ NA 353.1342468
GNPS2-PRIVATE-6d43d43a2d644d6385845fb39742c86a Cotinine N-Beta-D-Glucuronide CN1[C@@H](CCC1=O)C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O 0 1+ NA 353.134327
GNPS2-PRIVATE-151faa120cbc4cad8702bae12583211e Serotonin beta-D-Glucuronide C1=CC2=C(C=C1O[C@H]3C(C([C@@H](C(O3)C(=O)O)O)O)O)C(C=N2)CCN 0 1+ NA 353.134327
GNPS2-PRIVATE-a7e986eb4dcb487498e6b2c5d2dbcbc0 5-HydroxyTryptophol beta-D-Glucuronide C1=CC2=C(C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O)C(=CN2)CCO 0 1+ NA 354.1183426
GNPS2-PRIVATE-703f90d706fd4e65bdc290544e8e3eaa Caffeic Acid 3-beta-D-Glucuronide C1=CC(=C(C=C1/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O 0 1+ NA 357.0816227
GNPS2-PRIVATE-ac78760d9a5747b2b9c220d178b5e6ba 3,5-Dihydroxyphenylpropanoic Acid 3-O-Beta-D-Glucuronide C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)CCC(=O)O 0 1+ NA 359.0972728
GNPS2-PRIVATE-b8f4ea375f0849caa1266e257215b790 o-phenylphenol glucuronide C1=CC=C(C=C1)C2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 1+ NA 364.139038
GNPS2-PRIVATE-d8f0f0028a7b4c3781aa1c04f39be3dc trans-3'-Hydroxy Cotinine N-b-D-Glucuronide CN1[C@@H](C[C@H](C1=O)O)C2=C[N+](=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O 0 1+ NA 369.1292416
GNPS2-PRIVATE-faffd0628cb84b8e8f65e986a07a1c6a trans-3'-Hydroxy Cotinine O-b-D-Glucuronide CN1[C@@H](C[C@H](C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CN=CC=C3 0 1+ NA 369.1292416
GNPS2-PRIVATE-01f26e85188f4f618dac7cbaf313d8f1 Isoferulic Acid 3-O-beta-D-Glucuronide COC1=C(C=C(C=C1)C=CC(=O)O)OC2C(C(C(C(O2)C(=O)O)O)O)O 0 1+ NA 371.0972728
GNPS2-PRIVATE-483cf912dbdf471b98eccaaa2e8c7e93 Acetylsalicylic AcidAcyl-Beta-D-glucuronide CC(=O)OC1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 374.1079712
GNPS2-PRIVATE-fd8f520c992a4a10826a90b13c0890c7 monomethyl phthalate O-beta-D-Glucuronide COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 374.1080933
GNPS2-PRIVATE-a25dd2f628294faba48668de712f7642 Dihydro Caffeic Acid3-O-Beta-D-Glucuronide C1=CC(=C(C=C1CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)O 0 1+ NA 376.1235352
GNPS2-PRIVATE-e7b4a60c6d2b41ae8ce7341e1b4a31b5 1-Hydroxypyrene beta-D-Glucuronide C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O 0 1+ NA 377.1014129
GNPS2-PRIVATE-c6351516784e49cdacb71a0081902607 Ferulic Acid 4-O-beta-D-Glucuronide COC1=C(C=CC(=C1)/C=C/C(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 388.12387
GNPS2-PRIVATE-426c2aa5cbed4000b520c5325f950c72 Dihydro Isoferulic Acid 3-O-beta-D-Glucuronide COC1=C(C=C(C=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 390.1349585
GNPS2-PRIVATE-abd19f5a69464d62aefc2e391ddaf12c Dihydro Ferulic Acid 4-O-b-D-Glucuronide COC1=C(C=CC(=C1)CCC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 390.1393433
GNPS2-PRIVATE-783608befd874309b55c30ffaceaec5a Bisphenol F Mono-beta-D-glucuronide C1=CC(=CC=C1CC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O 0 1+ NA 394.1495972
GNPS2-PRIVATE-586fdb39ccbc4f5d978688e3acaaa76e N-Acetyl Serotonin Beta-D-Glucuronide CC(=O)NCCC1=CNC2=C1C=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 1+ NA 395.1448917
GNPS2-PRIVATE-edf93ba18f754736849d6532f21739f8 Ibuprofen Acyl-Beta-D-glucuronide (mixture of diastereomers) CC(C)CC1=CC=C(C=C1)C(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 400.1964722
GNPS2-PRIVATE-65200f0daa5149158e4cd72e96a1f872 monopropyl phthalate O-beta-D-glucuronide CCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 402.1392822
GNPS2-PRIVATE-0b663cb623b14ca3a60b4a8b6b00ac6e isourolithin A-9 Glucuronide C1=CC2=C(C=C1O)OC(=O)C3=C2C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 405.0816227
GNPS2-PRIVATE-f228c516c324496791ac5455701c6cdb trans-Resveratrol-4'-O-D-Glucuronide C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 1+ NA 405.1180082
GNPS2-PRIVATE-c315111a053847f9aa7bdfa4a053fddf trans-Resveratrol-3-O-β-D-Glucuronide C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)O)O 0 1+ NA 405.1180082
GNPS2-PRIVATE-c7974043e302442cbd7944ec13dd4f5b cis Resveratrol 4’-O-Beta-D-Glucuronide C1=CC(=CC=C1/C=C\C2=CC(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 1+ NA 405.1180082
GNPS2-PRIVATE-085ea89a2a48419d9ff27bd74917ab0a cis-Resveratrol 3-O-Beta-D-Glucuronide C1=CC=C(C=C1)O[C@H]2[C@@H](C([C@@H]([C@@](O2)(/C=C\C3=CC=C(C=C3)O)C(=O)O)O)(O)O)O 0 1+ NA 405.1180082
GNPS2-PRIVATE-adade620b3b74d499be76ae221bc0690 (S)-Naproxen Acyl-Beta-D-glucuronide C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 1+ NA 406.1263823
GNPS2-PRIVATE-c33bd89f8da44b40851b4e09f9fbd66d monobutyl phthalate acyl-b-D-glucuronide CCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 416.1550293
GNPS2-PRIVATE-1f162388ceaf4cfa8bece7707d8e7219 R,S Equol 7-β-D-Glucuronide C1[C@H](COC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O 0 1+ NA 419.1336583
GNPS2-PRIVATE-f6c60ffa2011433ea7cb289005a11d55 BisphenolABeta-D-Glucuronide CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 1+ NA 422.180603
GNPS2-PRIVATE-57f6c27671504dc7bb034af7472362c8 Daidzein 7-beta-D-Glucuronide C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O 0 1+ NA 431.0972728
GNPS2-PRIVATE-314428fc4a764cc68a9ab0bf3b5df98d Daidzein 4’-Beta-D-Glucuronide C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 431.0972728
GNPS2-PRIVATE-79e01e4ddf1540f8ab37b6a7be478113 Chrysin 7-Glucuronide C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O 0 1+ NA 431.0972728
GNPS2-PRIVATE-be356fbc14f24dbdb5501a68c5b66894 Diphenhydramine N-Beta-D-Glucuronide C[N+](C)(CCOC(C1=CC=CC=C1)C2=CC=CC=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)[O-])O)O)O 0 1+ NA 432.2016783
GNPS2-PRIVATE-cda0de275eaa4b8c9017e00e792d8eba Bisphenol B Mono-b-D-glucuronide CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OC3C(C(C(C(O3)C(=O)O)O)O)O 0 1+ NA 436.196228
GNPS2-PRIVATE-0cb76d81cb814a6ba58010eb2908f2a5 Apigenin4'-O-b-D-Glucuronide C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 447.0921874
GNPS2-PRIVATE-f6a90ff5c863428bb0892bc8f486ee01 Genistein 7-Beta-D-Glucuronide C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O 0 1+ NA 447.0921874
GNPS2-PRIVATE-a677d17f542b4226bf5b20010bffd496 Genistein 4’-Beta-D-Glucuronide C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 447.0921874
GNPS2-PRIVATE-83297e08a13a48a9995848114027b92d Apigenin 7-O-Glucuronide C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O 0 1+ NA 447.0921874
GNPS2-PRIVATE-f08367607bb842118419930e2551f95f Baicalin C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O 0 1+ NA 447.0921874
GNPS2-PRIVATE-ecb1f9577ca4432d98dcc9cf1cf049c4 Estrone-3-Glucuronide C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O 0 1+ NA 447.2013439
GNPS2-PRIVATE-61e8f2a542ee403186ae7e35a64f65d4 Estradiol 17-(B-D-Glucuronide) C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O 0 1+ NA 448.2093811
GNPS2-PRIVATE-15b318df833145d5abecf3558bf54953 naringenin 4'-O-b-D-glucuronide C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 449.1078375
GNPS2-PRIVATE-514717f4be244dcab9ffd073906b4516 Naringenin-7-O-β-D-Glucuronide C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=C(C=C4)O 0 1+ NA 449.1078375
GNPS2-PRIVATE-0982dc3cdae243cd9c5038a9613d4262 Estradiol 3-(β-D-Glucuronide) C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O 0 1+ NA 449.216994
GNPS2-PRIVATE-6b8cf1f91f62423d9e10ebd674d6c832 monobenzyl phthalate b-D-glucuronide C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2C(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O 0 1+ NA 450.1394348
GNPS2-PRIVATE-8e2d71c7b7fb4cec8f7e14e5a3123fca Desacetyl Bisacodyl b-D-Glucuronide C1=CC=NC(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 454.1496427
GNPS2-PRIVATE-e7c2b84c677a4573b53d22e905997bc3 Wogonoside COC1=C(C=C(C2=C1OC(=CC2=O)C3=CC=CC=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 461.1078375
GNPS2-PRIVATE-c401d1b7c9ae481a8174ca00a6e9ca08 Formononetin 7-O-Beta-D-Glucuronide COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 0+ NA 462.1126616
GNPS2-PRIVATE-3b9ede91cb934cec99d382122f41bf11 Scutellarin C1=CC(=CC=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O 0 1+ NA 463.087102
GNPS2-PRIVATE-0bc6d87249d94980b411dafedf27ffa3 Luteolin 7-O-Glucuronide C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O 0 1+ NA 463.087102
GNPS2-PRIVATE-bf93f68f000449ba9782493aa8ea1d77 Kaempferol 3-glucuronide C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O 0 1+ NA 463.087102
GNPS2-PRIVATE-72dc5459f7384bdcafc3c88f5a49f97b Estriol 16α-(β-D-Glucuronide) C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O 0 1+ NA 465.2119086
GNPS2-PRIVATE-c6c97d1e9fc24f40b67532f3698189ec 4-hydroxyestradiol 4-O-beta-D-Glucuronide C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O 0 1+ NA 465.2119086
GNPS2-PRIVATE-753cf040d6524415bda1e03bc1171c57 (S)-6-Gingerol-4'-O-Beta-glucuronide CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC)O 0 1+ NA 471.2224733
GNPS2-PRIVATE-79a524fe6a80453c9fa727c10dc129e3 monooctyl phthalate b-D-glucuronide CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)O[C@H]2C(C([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 472.2174683
GNPS2-PRIVATE-62b281bb7c2a4209ab5004c24e604ab7 mono-2-ethylhexyl phthalate glucuronide CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O 0 1+ NA 472.2175598
GNPS2-PRIVATE-df019d18d578457d92b9a26274dec8a6 norethindrone b-D-Glucuronide C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35 0 1+ NA 475.232644
GNPS2-PRIVATE-22ed2f86063b41f09ea46a28ec12c6cb Tetrahydro 11-Deoxycorticosterone 3 Alpha-Beta-D-Glucuronide C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O 0 1+ NA 475.26902
GNPS2-PRIVATE-51d632c6161741b99e6e314fef3b0d58 Diosmetin 7-O-Beta-D-Glucuronide COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O 0 1+ NA 477.1027521
GNPS2-PRIVATE-6c219e4804134da08f61a53fbee49c8b Diosmetin 3-O-Beta-D-Glucuronide COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 477.1027521
GNPS2-PRIVATE-7ed2d87d531d4a3798ceb2c837ad0077 Quercetin7-O-Beta-D-Glucuronide C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O)O 0 1+ NA 479.0820166
GNPS2-PRIVATE-aae4b5652ad94af7bb45101ff7999038 Quercetin 3-O-glucuronide C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O 0 1+ NA 479.0820166
GNPS2-PRIVATE-9d40e3d48ce549b68fa9890055a7efbf rac-Hesperetin 7-O-beta-D-Glucuronide COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O 0 1+ NA 479.1184021
GNPS2-PRIVATE-f813c5faca2c488789927438ec896ace rac-Hesperetin 3’-O-Beta-D-Glucuronide (Mixture of Diastereomers) COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 479.1184021
GNPS2-PRIVATE-13604e4fe60d45e9a8573f055a1bd16e Hesperetin 3’-O-Beta-D-Glucuronide COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 479.1184021
GNPS2-PRIVATE-55a3f6f90fc94d7f8d4aba6277979b7e 16a-Hydroxyestrone 16-b-D-Glucuronide Sodium Salt C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H](C2=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=C3C=CC(=C5)O 0 1+ NA 480.2229004
GNPS2-PRIVATE-2ba1dde3b97c4480a6b523628026977a Triclosan O-beta-D-Glucuronide C1=CC(=C(C=C1Cl)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)OC3=C(C=C(C=C3)Cl)Cl 0 1+ NA 486.97247
GNPS2-PRIVATE-18468c91f9994f73a36523f90ef51036 Hibifolin CRS C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O)O 0 1+ NA 495.0769313
GNPS2-PRIVATE-4c3720d7c7514ec59c421f504892eb6d Etonogestrel beta-D-Glucuronide CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@H]35 0 1+ NA 501.2482941
GNPS2-PRIVATE-fd13dc0012e940c4b5515c086cd8d9e9 11Alpha-Hydroxy Progesterone Beta-D-Glucuronide CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C 0 1+ NA 507.2588588
GNPS2-PRIVATE-3daa28efcde14720b1c9dad78b376405 Daidzein7-Beta-D-Glucuronide4’-SulfateDisodiumSalt C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O 0 1+ NA 511.0540876
GNPS2-PRIVATE-90d016e89eab4e91b6d170798e5ee603 4’-O-BenzylBisphenolABeta-D-Glucuronide CC(C)(C1=CC=C(C=C1)OCC2=CC=CC=C2)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 512.227417
GNPS2-PRIVATE-48996bfb2f3f4222a89621a496001157 isosteviol acyl-b-D-glucuronide C[C@]12CC[C@H]3[C@@]4(CCC[C@@]([C@H]4CC[C@@]3(C1)CC2=O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C 0 1+ NA 512.2850952
GNPS2-PRIVATE-fe4b853966d244768a92d5a600c4d9b2 Steviol Acyl Glucuronide C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O 0 1+ NA 512.2851563
GNPS2-PRIVATE-b2c2e6572e734dad920609c893c8d203 pregnanolone 3-b-D-glucuronide CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C 0 1+ NA 512.3217163
GNPS2-PRIVATE-a3f2d29449684e33867b03ef8a1295aa Pregnanediol-3-Glucuronide C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C)O 0 1+ NA 514.3375244
GNPS2-PRIVATE-c3436a57f305436696ff51c1b1a65ac0 Genistein 7-Beta-D-Glucuronide 4’-Sulfate C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OS(=O)(=O)O 0 1+ NA 527.0490023
GNPS2-PRIVATE-77e48d7249e14219b4483fe279db529a Genistein-7-sulfate 4’-b-D-glucuronide C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)OS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 527.0490023
GNPS2-PRIVATE-edfc82d1307841f291f62e10043f7953 Cortisol 21-Beta-D-Glucuronide C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C)O 0 1+ NA 539.248688
GNPS2-PRIVATE-350ed9314822476790526e8344eecd29 Curcumin Beta-D-Glucuronide COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)OC)O 0 1+ NA 545.1653523
GNPS2-PRIVATE-06fa192c5ba6418586d3c2db837593b3 lithocholic acid 3-O-glucuronide C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)C 0 1+ NA 553.3371091
GNPS2-PRIVATE-063e415981f143d581d8abba236afa6c lithocholic Acid 24-Acyl-O-beta-D-glucuronide C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(CC[C@H](C5)O)C)C 0 1+ NA 553.3371091
GNPS2-PRIVATE-d2e315de68ec4513a08ad44ed263f3f2 Deoxycholic Acid 3-O-Beta-D-Glucuronide C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](CC3C2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C 0 1+ NA 569.3320237
GNPS2-PRIVATE-f6561a9d46a848479306b55804dbd93f Ursodeoxycholic Acid Acyl-Beta-D-glucuronide C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C 0 1+ NA 569.3320237
GNPS2-PRIVATE-240969b55da048378a5a310d677ea636 Chenodeoxycholic Acid 24-Acyl-β-D-Glucuronide C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)C 0 1+ NA 569.3320237
GNPS2-PRIVATE-f927118f5c85460fa7bb08dc3d4721ca 25-Hydroxyvitamin D3 3-Glucuronide C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CCCC2=C/C=C\3/C[C@H](CCC3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)C 0 1+ NA 577.3734946
GNPS2-PRIVATE-82ada241cd95419199fe199c7f598249 Cholic Acid 3-O-Beta-Glucuronide C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)O)C 0 1+ NA 585.3269384
GNPS2-PRIVATE-688ba40334d6432485c4a216a75445f0 Cholic Acid Acyl Glucuronide C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C 0 1+ NA 585.3269384
GNPS2-PRIVATE-6325124ee3cd4e3ebebf8169111e31a9 Ursodeoxycholic Acid-3-O-Beta-D-glucuronide C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C 0 1+ NA 586.3582153
GNPS2-PRIVATE-272a490acd0c4261b9da00648f1c395c BisphenolABis-(b-D-glucuronide) CC(C)(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)C3=CC=C(C=C3)O[C@H]4C(C([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 598.2126465
GNPS2-PRIVATE-53ea507d28a4492ebcaacf1dc1106c14 Beta-Muricholic Acid Glucuronide Conjugate 4 C[C@H](CCC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]([C@H]([C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C 0 1+ NA 602.353088
GNPS2-PRIVATE-3078a4755e804105abf95e78abaf3798 Bisphenol S Bis-b-d-Glucuronide C1=CC(=CC=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)S(=O)(=O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O 0 1+ NA 620.1277466
GNPS2-PRIVATE-c70a15bf1b734acf879345de2cac6701 Glycohyodeoxycholic Acid 3-O-Beta-Glucuronide Disodium Salt C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CCC(C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C 0 1+ NA 626.3534546
GNPS2-PRIVATE-ef707e3b83e44859a1cf05dc199efbdb Glycochenodeoxycholic Acid-3-O-Beta-glucuronide C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C 0 1+ NA 626.3534875
GNPS2-PRIVATE-124c5e7f9127400ca85bdfb1817182b8 Glycodeoxycholic Acid-3-O-Beta-glucuronide C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H](C([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C 0 1+ NA 626.3534875
GNPS2-PRIVATE-0631ab45af2f4a479f6a686922b5e0e7 18alpha-Glycyrrhetinic Acid 3-O-beta-D-Glucuronide C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O 0 1+ NA 647.3789739
GNPS2-PRIVATE-633c1315cf9348f2b158b79a136b4194 Glycyrrhetic Acid 3-O-Beta-D-Glucuronide C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)C)(C)C(=O)O 0 1+ NA 647.3789739
GNPS2-PRIVATE-f4b609b53f9243eb81039029f15f839d Gypsogenin-3-O-glucuronide C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O 0 1+ NA 661.394624
GNPS2-PRIVATE-e8278c6807034f40be90a371f0ad318b 3,3',5'-Triiodo-L-thyronine O-Beta-D-Glucuronide C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I 0 1+ NA 827.8294158
GNPS2-PRIVATE-4ce8001f2b014843ac396c2d4df00847 Thyroxine 4’-O-beta-D-Glucuronide C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)I)I)C[C@@H](C(=O)O)N 0 1+ NA 953.7260638
nf_output/clustering/ 0000755 0000000 0000000 00000000000 14701257431 013762 5 ustar root root nf_output/clustering/featuretable_reformatted_presence.csv 0000644 0000000 0000000 00000045300 14701257431 023424 0 ustar root root row ID,row m/z,row retention time,240807_pos_gutmls_working.mgf Peak area,240807_pos_phytomls_working.mgf Peak area,240820_posGlcA_standards_single_adduct_v2.mgf Peak area
1,163.075,0.0,1,0,0
2,391.284,0.0,1,0,0
3,413.266,0.0,1,0,0
4,429.24,0.0,1,0,0
5,198.075,0.0,1,0,0
6,199.083,0.0,1,0,0
7,229.093,0.0,1,0,0
8,295.117,0.0,1,0,0
9,299.125,0.0,1,0,0
10,180.99,0.0,1,0,0
11,297.082,0.0,1,0,0
12,127.039,0.0,1,0,0
13,149.059,0.0,1,0,0
14,176.08,0.0,1,0,0
15,289.154,0.0,1,0,0
16,104.071,0.0,1,0,0
17,118.086,0.0,1,0,0
18,129.066,0.0,1,0,0
19,184.985,0.0,1,0,0
20,186.983,0.0,1,0,0
21,184.985,0.0,1,0,0
22,152.047,0.0,1,0,0
23,165.065,0.0,1,0,0
24,181.071,0.0,1,0,0
25,539.16,0.0,1,0,0
26,336.053,0.0,1,0,0
27,450.321,0.0,1,0,0
28,255.157,0.0,1,0,0
29,171.026,0.0,1,0,0
30,152.047,0.0,1,0,0
31,167.056,0.0,1,0,0
32,355.087,0.0,1,0,0
33,189.038,0.0,1,0,0
34,205.012,0.0,1,0,0
35,167.07,0.0,1,0,0
36,149.059,0.0,1,0,0
37,231.122,0.0,1,0,0
38,489.357,0.0,0,1,0
39,471.346,0.0,0,1,0
40,511.339,0.0,0,1,0
41,453.336,0.0,0,1,0
42,197.154,0.0,0,1,0
43,205.06,0.0,0,1,0
44,206.067,0.0,0,1,0
45,433.108,0.0,0,1,0
46,228.049,0.0,0,1,0
47,411.126,0.0,0,1,0
48,244.023,0.0,0,1,0
49,270.053,0.0,0,1,0
50,271.06,0.0,0,1,0
51,563.095,0.0,0,1,0
52,293.042,0.0,0,1,0
53,273.076,0.0,0,1,0
54,255.065,0.0,0,1,0
55,291.086,0.0,0,1,0
56,273.075,0.0,0,1,0
57,255.065,0.0,0,1,0
58,307.081,0.0,0,1,0
59,289.07,0.0,0,1,0
60,635.137,0.0,0,1,0
61,271.06,0.0,0,1,0
62,394.142,0.0,0,1,0
63,395.149,0.0,0,1,0
64,811.273,0.0,0,1,0
65,417.131,0.0,0,1,0
66,789.291,0.0,0,1,0
67,433.105,0.0,0,1,0
68,443.097,0.0,0,1,0
69,581.186,0.0,0,1,0
70,603.168,0.0,0,1,0
71,619.142,0.0,0,1,0
72,144.102,0.0,0,1,0
73,309.178,0.0,0,1,0
74,166.084,0.0,0,1,0
75,287.197,0.0,0,1,0
76,169.086,0.0,0,1,0
77,359.147,0.0,0,1,0
78,133.065,0.0,0,1,0
79,206.044,0.0,0,1,0
80,205.195,0.0,0,1,0
81,445.404,0.0,0,1,0
82,265.143,0.0,0,1,0
83,247.132,0.0,0,1,0
84,551.262,0.0,0,1,0
85,287.125,0.0,0,1,0
86,229.122,0.0,0,1,0
87,529.28,0.0,0,1,0
88,303.099,0.0,0,1,0
89,567.235,0.0,0,1,0
90,324.136,0.0,0,1,0
91,325.143,0.0,0,1,0
92,358.142,0.0,0,1,0
93,359.149,0.0,0,1,0
94,341.138,0.0,0,1,0
95,381.131,0.0,0,1,0
96,397.105,0.0,0,1,0
97,459.092,0.0,0,1,0
98,519.201,0.0,0,1,0
99,501.19,0.0,0,1,0
100,197.154,0.0,0,1,0
101,130.065,0.0,0,1,0
102,175.123,0.0,0,1,0
103,387.195,0.0,0,1,0
104,245.081,0.0,0,1,0
105,265.05,0.0,0,1,0
106,156.069,0.0,0,1,0
107,313.145,0.0,0,1,0
108,164.02,0.0,0,1,0
109,186.002,0.0,0,1,0
110,198.141,0.0,0,1,0
111,435.245,0.0,0,1,0
112,203.095,0.0,0,1,0
113,204.102,0.0,0,1,0
114,186.091,0.0,0,1,0
115,254.058,0.0,0,1,0
116,255.065,0.0,0,1,0
117,487.341,0.0,0,1,0
118,527.334,0.0,0,1,0
119,469.331,0.0,0,1,0
120,516.127,0.0,0,1,0
121,517.134,0.0,0,1,0
122,499.123,0.0,0,1,0
123,539.116,0.0,0,1,0
124,121.065,0.0,0,1,0
125,103.054,0.0,0,1,0
126,163.038,0.0,0,1,0
127,227.177,0.0,0,1,0
128,216.042,0.0,0,1,0
129,217.05,0.0,0,1,0
130,433.092,0.0,0,1,0
131,271.06,0.0,0,1,0
132,290.175,0.0,0,1,0
133,543.321,0.0,0,1,0
134,327.147,0.0,0,1,0
135,328.154,0.0,0,1,0
136,410.173,0.0,0,1,0
137,411.18,0.0,0,1,0
138,446.085,0.0,0,1,0
139,447.092,0.0,0,1,0
140,915.159,0.0,0,1,0
141,469.074,0.0,0,1,0
142,466.148,0.0,0,1,0
143,449.144,0.0,0,1,0
144,955.284,0.0,0,1,0
145,489.137,0.0,0,1,0
146,431.134,0.0,0,1,0
147,505.111,0.0,0,1,0
148,135.08,0.0,0,1,0
149,184.986,0.0,0,1,0
150,153.127,0.0,0,1,0
151,163.075,0.0,0,1,0
152,284.068,0.0,0,1,0
153,285.076,0.0,0,1,0
154,591.126,0.0,0,1,0
155,307.058,0.0,0,1,0
156,306.206,0.0,0,1,0
157,633.387,0.0,0,1,0
158,328.188,0.0,0,1,0
159,611.405,0.0,0,1,0
160,344.162,0.0,0,1,0
161,327.107,0.0,0,1,0
162,675.19,0.0,0,1,0
163,354.095,0.0,0,1,0
164,355.102,0.0,0,1,0
165,731.179,0.0,0,1,0
166,377.084,0.0,0,1,0
167,372.157,0.0,0,1,0
168,373.165,0.0,0,1,0
169,355.153,0.0,0,1,0
170,767.304,0.0,0,1,0
171,395.147,0.0,0,1,0
172,337.143,0.0,0,1,0
173,411.12,0.0,0,1,0
174,657.07,0.0,0,1,0
175,147.044,0.0,0,1,0
176,171.138,0.0,0,1,0
177,153.127,0.0,0,1,0
178,341.269,0.0,0,1,0
179,219.174,0.0,0,1,0
180,254.058,0.0,0,1,0
181,255.065,0.0,0,1,0
182,531.105,0.0,0,1,0
183,277.047,0.0,0,1,0
184,293.021,0.0,0,1,0
185,308.222,0.0,0,1,0
186,637.419,0.0,0,1,0
187,330.204,0.0,0,1,0
188,615.437,0.0,0,1,0
189,354.095,0.0,0,1,0
190,355.102,0.0,0,1,0
191,377.084,0.0,0,1,0
192,368.126,0.0,0,1,0
193,369.133,0.0,0,1,0
194,759.241,0.0,0,1,0
195,391.115,0.0,0,1,0
196,407.089,0.0,0,1,0
197,417.118,0.0,0,1,0
198,855.211,0.0,0,1,0
199,439.1,0.0,0,1,0
200,381.097,0.0,0,1,0
201,833.229,0.0,0,1,0
202,455.074,0.0,0,1,0
203,187.993,0.0,0,1,0
204,222.068,0.0,0,1,0
205,223.075,0.0,0,1,0
206,245.057,0.0,0,1,0
207,445.143,0.0,0,1,0
208,233.154,0.0,0,1,0
209,215.142,0.0,0,1,0
210,271.06,0.0,0,1,0
211,295.129,0.0,0,1,0
212,317.111,0.0,0,1,0
213,589.25,0.0,0,1,0
214,333.085,0.0,0,1,0
215,300.063,0.0,0,1,0
216,301.071,0.0,0,1,0
217,623.116,0.0,0,1,0
218,323.053,0.0,0,1,0
219,415.321,0.0,0,1,0
220,397.31,0.0,0,1,0
221,379.3,0.0,0,1,0
222,517.316,0.0,0,1,0
223,499.305,0.0,0,1,0
224,539.298,0.0,0,1,0
225,481.295,0.0,0,1,0
226,555.272,0.0,0,1,0
227,147.068,0.0,0,1,0
228,130.065,0.0,0,1,0
229,137.059,0.0,0,1,0
230,165.055,0.0,0,1,0
231,147.044,0.0,0,1,0
232,214.111,0.0,0,1,0
233,215.118,0.0,0,1,0
234,271.096,0.0,0,1,0
235,563.168,0.0,0,1,0
236,293.078,0.0,0,1,0
237,309.052,0.0,0,1,0
238,579.142,0.0,0,1,0
239,294.183,0.0,0,1,0
240,277.179,0.0,0,1,0
241,317.172,0.0,0,1,0
242,259.169,0.0,0,1,0
243,333.146,0.0,0,1,0
244,471.347,0.0,0,1,0
245,453.336,0.0,0,1,0
246,963.668,0.0,0,1,0
247,493.329,0.0,0,1,0
248,941.687,0.0,0,1,0
249,610.19,0.0,0,1,0
250,611.197,0.0,0,1,0
251,593.186,0.0,0,1,0
252,633.179,0.0,0,1,0
253,649.153,0.0,0,1,0
254,163.075,0.0,0,1,0
255,367.094,0.0,0,1,0
256,345.112,0.0,0,1,0
257,383.068,0.0,0,1,0
258,257.081,0.0,0,1,0
259,290.09,0.0,0,1,0
260,291.098,0.0,0,1,0
261,273.086,0.0,0,1,0
262,603.17,0.0,0,1,0
263,313.079,0.0,0,1,0
264,581.188,0.0,0,1,0
265,329.053,0.0,0,1,0
266,619.144,0.0,0,1,0
267,302.079,0.0,0,1,0
268,303.086,0.0,0,1,0
269,371.149,0.0,0,1,0
270,393.131,0.0,0,1,0
271,448.101,0.0,0,1,0
272,449.108,0.0,0,1,0
273,897.208,0.0,0,1,0
274,471.201,0.0,0,1,0
275,493.183,0.0,0,1,0
276,957.505,0.0,0,1,0
277,997.498,0.0,0,1,0
278,149.107,0.0,0,1,0
279,152.047,0.0,0,1,0
280,153.055,0.0,0,1,0
281,179.107,0.0,0,1,0
282,161.096,0.0,0,1,0
283,225.149,0.0,0,1,0
284,270.053,0.0,0,1,0
285,271.06,0.0,0,1,0
286,286.048,0.0,0,1,0
287,287.055,0.0,0,1,0
288,319.045,0.0,0,1,0
289,354.095,0.0,0,1,0
290,355.102,0.0,0,1,0
291,377.084,0.0,0,1,0
292,403.139,0.0,0,1,0
293,827.252,0.0,0,1,0
294,425.121,0.0,0,1,0
295,441.095,0.0,0,1,0
296,843.226,0.0,0,1,0
297,457.368,0.0,0,1,0
298,439.357,0.0,0,1,0
299,541.192,0.0,0,1,0
300,523.18,0.0,0,1,0
301,563.174,0.0,0,1,0
302,579.147,0.0,0,1,0
303,127.039,0.0,0,1,0
304,300.29,0.0,0,1,0
305,282.279,0.0,0,1,0
306,322.272,0.0,0,1,0
307,167.034,0.0,0,1,0
308,149.023,0.0,0,1,0
309,228.079,0.0,0,1,0
310,229.086,0.0,0,1,0
311,285.137,0.0,0,1,0
312,286.144,0.0,0,1,0
313,593.262,0.0,0,1,0
314,308.126,0.0,0,1,0
315,571.28,0.0,0,1,0
316,324.1,0.0,0,1,0
317,325.191,0.0,0,1,0
318,649.375,0.0,0,1,0
319,417.118,0.0,0,1,0
320,855.211,0.0,0,1,0
321,439.1,0.0,0,1,0
322,833.229,0.0,0,1,0
323,455.074,0.0,0,1,0
324,449.108,0.0,0,1,0
325,919.19,0.0,0,1,0
326,471.09,0.0,0,1,0
327,487.064,0.0,0,1,0
328,479.082,0.0,0,1,0
329,611.161,0.0,0,1,0
330,633.143,0.0,0,1,0
331,273.258,0.0,0,1,0
332,154.086,0.0,0,1,0
333,136.075,0.0,0,1,0
334,192.042,0.0,0,1,0
335,178.035,0.0,0,1,0
336,377.046,0.0,0,1,0
337,200.017,0.0,0,1,0
338,355.064,0.0,0,1,0
339,215.991,0.0,0,1,0
340,192.042,0.0,0,1,0
341,193.05,0.0,0,1,0
342,215.031,0.0,0,1,0
343,206.058,0.0,0,1,0
344,207.065,0.0,0,1,0
345,229.047,0.0,0,1,0
346,205.195,0.0,0,1,0
347,273.258,0.0,0,1,0
348,482.121,0.0,0,1,0
349,483.129,0.0,0,1,0
350,505.111,0.0,0,1,0
351,564.127,0.0,0,1,0
352,565.134,0.0,0,1,0
353,547.123,0.0,0,1,0
354,587.116,0.0,0,1,0
355,687.286,0.0,0,1,0
356,709.268,0.0,0,1,0
357,725.242,0.0,0,1,0
358,162.032,0.0,0,1,0
359,163.039,0.0,0,1,0
360,227.177,0.0,0,1,0
361,273.076,0.0,0,1,0
362,285.221,0.0,0,1,0
363,286.048,0.0,0,1,0
364,287.055,0.0,0,1,0
365,409.149,0.0,0,1,0
366,839.273,0.0,0,1,0
367,431.131,0.0,0,1,0
368,447.105,0.0,0,1,0
369,425.144,0.0,0,1,0
370,871.263,0.0,0,1,0
371,447.126,0.0,0,1,0
372,441.139,0.0,0,1,0
373,903.253,0.0,0,1,0
374,463.121,0.0,0,1,0
375,479.095,0.0,0,1,0
376,597.181,0.0,0,1,0
377,619.163,0.0,0,1,0
378,635.137,0.0,0,1,0
379,295.189,0.0,0,1,0
380,265.118,0.0,0,1,0
381,247.107,0.0,0,1,0
382,551.211,0.0,0,1,0
383,287.1,0.0,0,1,0
384,529.229,0.0,0,1,0
385,303.074,0.0,0,1,0
386,300.063,0.0,0,1,0
387,301.071,0.0,0,1,0
388,302.043,0.0,0,1,0
389,303.05,0.0,0,1,0
390,307.081,0.0,0,1,0
391,271.06,0.0,0,1,0
392,374.1,0.0,0,1,0
393,375.107,0.0,0,1,0
394,771.19,0.0,0,1,0
395,397.089,0.0,0,1,0
396,413.063,0.0,0,1,0
397,787.164,0.0,0,1,0
398,451.284,0.0,0,1,0
399,923.543,0.0,0,1,0
400,473.266,0.0,0,1,0
401,901.561,0.0,0,1,0
402,597.394,0.0,0,1,0
403,610.19,0.0,0,1,0
404,611.197,0.0,0,1,0
405,633.179,0.0,0,1,0
406,625.213,0.0,0,1,0
407,647.195,0.0,0,1,0
408,232.121,0.0,0,1,0
409,233.128,0.0,0,1,0
410,487.232,0.0,0,1,0
411,255.11,0.0,0,1,0
412,465.25,0.0,0,1,0
413,271.084,0.0,0,1,0
414,255.157,0.0,0,1,0
415,103.038,0.0,0,1,0
416,143.031,0.0,0,1,0
417,138.091,0.0,0,1,0
418,120.08,0.0,0,1,0
419,187.058,0.0,0,1,0
420,178.053,0.0,0,1,0
421,377.081,0.0,0,1,0
422,200.035,0.0,0,1,0
423,355.099,0.0,0,1,0
424,232.118,0.0,0,1,0
425,214.107,0.0,0,1,0
426,485.211,0.0,0,1,0
427,254.1,0.0,0,1,0
428,196.097,0.0,0,1,0
429,463.229,0.0,0,1,0
430,270.074,0.0,0,1,0
431,360.042,0.0,0,1,0
432,156.99,0.0,0,1,0
433,124.039,0.0,0,1,0
434,129.066,0.0,0,1,0
435,139.039,0.0,0,1,0
436,177.016,0.0,0,1,0
437,163.039,0.0,0,1,0
438,238.084,0.0,0,1,0
439,239.091,0.0,0,1,0
440,221.08,0.0,0,1,0
441,104.071,0.0,0,1,0
442,126.053,0.0,0,1,0
443,152.047,0.0,0,1,0
444,156.102,0.0,0,1,0
445,159.04,0.0,0,1,0
446,167.056,0.0,0,1,0
447,189.038,0.0,0,1,0
448,333.105,0.0,0,1,0
449,168.042,0.0,0,1,0
450,375.053,0.0,0,1,0
451,199.021,0.0,0,1,0
452,567.168,0.0,0,1,0
453,295.079,0.0,0,1,0
454,458.166,0.0,0,1,0
455,937.306,0.0,0,1,0
456,480.148,0.0,0,1,0
457,496.122,0.0,0,1,0
458,197.154,0.0,0,1,0
459,279.157,0.0,0,1,0
460,171.026,0.0,0,1,0
461,160.097,0.0,0,1,0
462,341.168,0.0,0,1,0
463,182.079,0.0,0,1,0
464,319.186,0.0,0,1,0
465,357.142,0.0,0,1,0
466,173.021,0.0,0,1,0
467,195.003,0.0,0,1,0
468,345.035,0.0,0,1,0
469,177.098,0.0,0,1,0
470,159.087,0.0,0,1,0
471,199.08,0.0,0,1,0
472,457.17,0.0,0,1,0
473,230.096,0.0,0,1,0
474,481.166,0.0,0,1,0
475,252.078,0.0,0,1,0
476,459.184,0.0,0,1,0
477,253.093,0.0,0,1,0
478,275.075,0.0,0,1,0
479,217.072,0.0,0,1,0
480,163.039,0.0,0,1,0
481,110.037,0.0,0,1,0
482,120.066,0.0,0,1,0
483,102.054,0.0,0,1,0
484,143.034,0.0,0,1,0
485,180.99,0.0,0,1,0
486,154.027,0.0,0,1,0
487,219.048,0.0,0,1,0
488,258.11,0.0,0,1,0
489,537.195,0.0,0,1,0
490,280.092,0.0,0,1,0
491,515.213,0.0,0,1,0
492,375.129,0.0,0,1,0
493,357.117,0.0,0,1,0
494,771.232,0.0,0,1,0
495,397.111,0.0,0,1,0
496,749.25,0.0,0,1,0
497,413.084,0.0,0,1,0
498,457.112,0.0,0,1,0
499,479.094,0.0,0,1,0
500,123.055,0.0,0,1,0
501,245.103,0.0,0,1,0
502,127.039,0.0,0,1,0
503,136.043,0.0,0,1,0
504,102.034,0.0,0,1,0
505,181.026,0.0,0,1,0
506,347.095,0.0,0,1,0
507,185.042,0.0,0,1,0
508,127.039,0.0,0,1,0
509,325.113,0.0,0,1,0
510,175.108,0.0,0,1,0
511,157.097,0.0,0,1,0
512,197.09,0.0,0,1,0
513,203.053,0.0,0,1,0
514,246.137,0.0,0,1,0
515,247.144,0.0,0,1,0
516,515.263,0.0,0,1,0
517,269.126,0.0,0,1,0
518,493.281,0.0,0,1,0
519,285.1,0.0,0,1,0
520,531.237,0.0,0,1,0
521,505.176,0.0,0,1,0
522,487.165,0.0,0,1,0
523,527.158,0.0,0,1,0
524,165.069,0.0,0,1,0
525,187.051,0.0,0,1,0
526,167.07,0.0,0,1,0
527,149.059,0.0,0,1,0
528,180.033,0.0,0,1,0
529,162.021,0.0,0,1,0
530,202.014,0.0,0,1,0
531,183.086,0.0,0,1,0
532,165.075,0.0,0,1,0
533,387.147,0.0,0,1,0
534,205.068,0.0,0,1,0
535,147.065,0.0,0,1,0
536,198.003,0.0,0,1,0
537,209.128,0.0,0,1,0
538,231.11,0.0,0,1,0
539,417.25,0.0,0,1,0
540,259.092,0.0,0,1,0
541,539.16,0.0,0,1,0
542,281.074,0.0,0,1,0
543,517.178,0.0,0,1,0
544,297.048,0.0,0,1,0
545,269.101,0.0,0,1,0
546,595.2,0.0,0,1,0
547,309.094,0.0,0,1,0
548,573.218,0.0,0,1,0
549,325.068,0.0,0,1,0
550,121.064,0.0,0,1,0
551,149.06,0.0,0,1,0
552,193.099,0.0,0,1,0
553,175.108,0.0,0,1,0
554,371.19,0.0,0,1,0
555,197.09,0.0,0,1,0
556,177.102,0.0,0,1,0
557,199.084,0.0,0,1,0
558,353.197,0.0,0,1,0
559,183.051,0.0,0,1,0
560,365.095,0.0,0,1,0
561,433.113,0.0,0,1,0
562,449.108,0.0,0,1,0
563,465.103,0.0,0,1,0
564,951.18,0.0,0,1,0
565,487.085,0.0,0,1,0
566,267.136,0.0,0,1,0
567,159.026,0.0,0,1,0
568,152.047,0.0,0,1,0
569,153.055,0.0,0,1,0
570,180.052,0.0,0,1,0
571,202.034,0.0,0,1,0
572,347.149,0.0,0,1,0
573,329.138,0.0,0,1,0
574,311.128,0.0,0,1,0
575,581.186,0.0,0,1,0
576,603.168,0.0,0,1,0
577,619.142,0.0,0,1,0
578,609.181,0.0,0,1,0
579,631.163,0.0,0,1,0
580,139.052,0.0,0,1,0
581,160.133,0.0,0,1,0
582,167.056,0.0,0,1,0
583,355.087,0.0,0,1,0
584,189.038,0.0,0,1,0
585,333.105,0.0,0,1,0
586,291.086,0.0,0,1,0
587,273.075,0.0,0,1,0
588,603.147,0.0,0,1,0
589,298.115,0.0,0,1,0
590,423.092,0.0,0,1,0
591,445.074,0.0,0,1,0
592,138.055,0.0,0,1,0
593,297.085,0.0,0,1,0
594,160.037,0.0,0,1,0
595,102.034,0.0,0,1,0
596,275.103,0.0,0,1,0
597,243.099,0.0,0,1,0
598,115.038,0.0,0,1,0
599,155.034,0.0,0,1,0
600,143.106,0.0,0,1,0
601,151.037,0.0,0,1,0
602,210.075,0.0,0,1,0
603,211.083,0.0,0,1,0
604,245.077,0.0,0,1,0
605,227.066,0.0,0,1,0
606,511.128,0.0,0,1,0
607,267.059,0.0,0,1,0
608,209.056,0.0,0,1,0
609,283.033,0.0,0,1,0
610,373.112,0.0,0,1,0
611,413.105,0.0,0,1,0
612,429.079,0.0,0,1,0
613,667.229,0.0,0,1,0
614,649.218,0.0,0,1,0
615,689.211,0.0,0,1,0
616,255.157,0.0,0,1,0
617,122.027,0.0,0,1,0
618,124.076,0.0,0,1,0
619,168.102,0.0,0,1,0
620,150.091,0.0,0,1,0
621,188.176,0.0,0,1,0
622,411.075,0.0,0,1,0
623,217.032,0.0,0,1,0
624,196.074,0.0,0,1,0
625,201.984,0.0,0,1,0
626,254.088,0.0,0,1,0
627,529.151,0.0,0,1,0
628,276.07,0.0,0,1,0
629,218.067,0.0,0,1,0
630,507.169,0.0,0,1,0
631,259.104,0.0,0,1,0
632,539.182,0.0,0,1,0
633,281.086,0.0,0,1,0
634,517.2,0.0,0,1,0
635,823.411,0.0,0,1,0
636,845.393,0.0,0,1,0
637,183.065,0.0,0,1,0
638,165.054,0.0,0,1,0
639,387.105,0.0,0,1,0
640,205.047,0.0,0,1,0
641,190.111,0.0,0,1,0
642,191.118,0.0,0,1,0
643,403.21,0.0,0,1,0
644,381.229,0.0,0,1,0
645,341.087,0.0,0,1,0
646,703.148,0.0,0,1,0
647,363.069,0.0,0,1,0
648,681.166,0.0,0,1,0
649,419.134,0.0,0,1,0
650,401.123,0.0,0,1,0
651,859.242,0.0,0,1,0
652,441.116,0.0,0,1,0
653,457.09,0.0,0,1,0
654,465.103,0.0,0,1,0
655,487.085,0.0,0,1,0
656,187.039,0.0,0,1,0
657,395.053,0.0,0,1,0
658,373.071,0.0,0,1,0
659,411.027,0.0,0,1,0
660,173.096,0.0,0,1,0
661,268.037,0.0,0,1,0
662,269.044,0.0,0,1,0
663,559.064,0.0,0,1,0
664,291.026,0.0,0,1,0
665,303.159,0.0,0,1,0
666,285.148,0.0,0,1,0
667,627.293,0.0,0,1,0
668,325.141,0.0,0,1,0
669,267.138,0.0,0,1,0
670,605.311,0.0,0,1,0
671,336.123,0.0,0,1,0
672,301.109,0.0,0,1,0
673,433.113,0.0,0,1,0
674,887.201,0.0,0,1,0
675,455.095,0.0,0,1,0
676,865.219,0.0,0,1,0
677,539.097,0.0,0,1,0
678,959.521,0.0,0,1,0
679,981.503,0.0,0,1,0
680,189.079,0.0,0,1,0
681,190.086,0.0,0,1,0
682,194.081,0.0,0,1,0
683,176.07,0.0,0,1,0
684,409.137,0.0,0,1,0
685,216.063,0.0,0,1,0
686,387.155,0.0,0,1,0
687,232.037,0.0,0,1,0
688,198.053,0.0,0,1,0
689,199.06,0.0,0,1,0
690,163.039,0.0,0,1,0
691,208.097,0.0,0,1,0
692,190.086,0.0,0,1,0
693,230.079,0.0,0,1,0
694,415.186,0.0,0,1,0
695,246.053,0.0,0,1,0
696,224.068,0.0,0,1,0
697,225.076,0.0,0,1,0
698,207.065,0.0,0,1,0
699,471.126,0.0,0,1,0
700,449.144,0.0,0,1,0
701,274.084,0.0,0,1,0
702,275.091,0.0,0,1,0
703,302.043,0.0,0,1,0
704,303.05,0.0,0,1,0
705,332.092,0.0,0,1,0
706,665.191,0.0,0,1,0
707,373.128,0.0,0,1,0
708,355.117,0.0,0,1,0
709,767.231,0.0,0,1,0
710,395.11,0.0,0,1,0
711,337.107,0.0,0,1,0
712,411.084,0.0,0,1,0
713,783.205,0.0,0,1,0
714,436.137,0.0,0,1,0
715,437.144,0.0,0,1,0
716,459.126,0.0,0,1,0
717,475.1,0.0,0,1,0
718,446.121,0.0,0,1,0
719,447.129,0.0,0,1,0
720,429.117,0.0,0,1,0
721,915.232,0.0,0,1,0
722,469.111,0.0,0,1,0
723,893.25,0.0,0,1,0
724,485.084,0.0,0,1,0
725,931.206,0.0,0,1,0
726,268.074,0.0,0,1,0
727,269.081,0.0,0,1,0
728,559.136,0.0,0,1,0
729,291.063,0.0,0,1,0
730,307.037,0.0,0,1,0
731,291.086,0.0,0,1,0
732,255.065,0.0,0,1,0
733,413.329,0.0,0,1,0
734,414.337,0.0,0,1,0
735,396.326,0.0,0,1,0
736,446.121,0.0,0,1,0
737,447.129,0.0,0,1,0
738,915.232,0.0,0,1,0
739,469.111,0.0,0,1,0
740,485.084,0.0,0,1,0
741,515.228,0.0,0,1,0
742,497.216,0.0,0,1,0
743,537.209,0.0,0,1,0
744,553.183,0.0,0,1,0
745,559.327,0.0,0,1,0
746,581.308,0.0,0,1,0
747,597.282,0.0,0,1,0
748,245.063,0.0,0,0,1
749,259.079,0.0,0,0,1
750,270.118,0.0,0,0,1
751,286.092,0.0,0,0,1
752,300.071,0.0,0,0,1
753,302.123,0.0,0,0,1
754,310.092,0.0,0,0,1
755,310.092,0.0,0,0,1
756,316.103,0.0,0,0,1
757,321.097,0.0,0,0,1
758,328.103,0.0,0,0,1
759,330.118,0.0,0,0,1
760,330.118,0.0,0,0,1
761,332.134,0.0,0,0,1
762,337.053,0.0,0,0,1
763,339.071,0.0,0,0,1
764,339.155,0.0,0,0,1
765,344.17,0.0,0,0,1
766,348.083,0.0,0,0,1
767,348.093,0.0,0,0,1
768,348.129,0.0,0,0,1
769,348.129,0.0,0,0,1
770,353.087,0.0,0,0,1
771,353.134,0.0,0,0,1
772,353.134,0.0,0,0,1
773,353.134,0.0,0,0,1
774,354.118,0.0,0,0,1
775,357.082,0.0,0,0,1
776,359.097,0.0,0,0,1
777,364.139,0.0,0,0,1
778,369.129,0.0,0,0,1
779,369.129,0.0,0,0,1
780,371.097,0.0,0,0,1
781,374.108,0.0,0,0,1
782,374.108,0.0,0,0,1
783,376.124,0.0,0,0,1
784,377.101,0.0,0,0,1
785,388.124,0.0,0,0,1
786,390.135,0.0,0,0,1
787,390.139,0.0,0,0,1
788,394.15,0.0,0,0,1
789,395.145,0.0,0,0,1
790,400.196,0.0,0,0,1
791,402.139,0.0,0,0,1
792,405.082,0.0,0,0,1
793,405.118,0.0,0,0,1
794,405.118,0.0,0,0,1
795,405.118,0.0,0,0,1
796,405.118,0.0,0,0,1
797,406.126,0.0,0,0,1
798,416.155,0.0,0,0,1
799,419.134,0.0,0,0,1
800,422.181,0.0,0,0,1
801,431.097,0.0,0,0,1
802,431.097,0.0,0,0,1
803,431.097,0.0,0,0,1
804,432.202,0.0,0,0,1
805,436.196,0.0,0,0,1
806,447.092,0.0,0,0,1
807,447.092,0.0,0,0,1
808,447.092,0.0,0,0,1
809,447.092,0.0,0,0,1
810,447.092,0.0,0,0,1
811,447.201,0.0,0,0,1
812,448.209,0.0,0,0,1
813,449.108,0.0,0,0,1
814,449.108,0.0,0,0,1
815,449.217,0.0,0,0,1
816,450.139,0.0,0,0,1
817,454.15,0.0,0,0,1
818,461.108,0.0,0,0,1
819,462.113,0.0,0,0,1
820,463.087,0.0,0,0,1
821,463.087,0.0,0,0,1
822,463.087,0.0,0,0,1
823,465.212,0.0,0,0,1
824,465.212,0.0,0,0,1
825,471.222,0.0,0,0,1
826,472.217,0.0,0,0,1
827,472.218,0.0,0,0,1
828,475.233,0.0,0,0,1
829,475.269,0.0,0,0,1
830,477.103,0.0,0,0,1
831,477.103,0.0,0,0,1
832,479.082,0.0,0,0,1
833,479.082,0.0,0,0,1
834,479.118,0.0,0,0,1
835,479.118,0.0,0,0,1
836,479.118,0.0,0,0,1
837,480.223,0.0,0,0,1
838,486.972,0.0,0,0,1
839,495.077,0.0,0,0,1
840,501.248,0.0,0,0,1
841,507.259,0.0,0,0,1
842,511.054,0.0,0,0,1
843,512.227,0.0,0,0,1
844,512.285,0.0,0,0,1
845,512.285,0.0,0,0,1
846,512.322,0.0,0,0,1
847,514.338,0.0,0,0,1
848,527.049,0.0,0,0,1
849,527.049,0.0,0,0,1
850,539.249,0.0,0,0,1
851,545.165,0.0,0,0,1
852,553.337,0.0,0,0,1
853,553.337,0.0,0,0,1
854,569.332,0.0,0,0,1
855,569.332,0.0,0,0,1
856,569.332,0.0,0,0,1
857,577.373,0.0,0,0,1
858,585.327,0.0,0,0,1
859,585.327,0.0,0,0,1
860,586.358,0.0,0,0,1
861,598.213,0.0,0,0,1
862,602.353,0.0,0,0,1
863,620.128,0.0,0,0,1
864,626.353,0.0,0,0,1
865,626.354,0.0,0,0,1
866,626.354,0.0,0,0,1
867,647.379,0.0,0,0,1
868,647.379,0.0,0,0,1
869,661.395,0.0,0,0,1
870,827.829,0.0,0,0,1
871,953.726,0.0,0,0,1
nf_output/clustering/clusterinfo.tsv 0000644 0000000 0000000 00000201566 14701257404 017067 0 ustar root root #ClusterIdx #Filename #SpecIdx #Scan #ParentMass #Charge #RetTime #PrecIntensity
1 input_spectra/240807_pos_gutmls_working.mgf 0 6322 163.075 0 0.0 0
2 input_spectra/240807_pos_gutmls_working.mgf 1 6851 391.284 1 0.0 0
3 input_spectra/240807_pos_gutmls_working.mgf 2 6846 413.266 1 0.0 0
4 input_spectra/240807_pos_gutmls_working.mgf 3 6844 429.24 1 0.0 0
5 input_spectra/240807_pos_gutmls_working.mgf 4 1804 198.075 1 0.0 0
6 input_spectra/240807_pos_gutmls_working.mgf 5 498 199.083 0 0.0 0
7 input_spectra/240807_pos_gutmls_working.mgf 6 637 229.093 0 0.0 0
8 input_spectra/240807_pos_gutmls_working.mgf 7 5844 295.117 1 0.0 0
9 input_spectra/240807_pos_gutmls_working.mgf 8 4211 299.125 1 0.0 0
10 input_spectra/240807_pos_gutmls_working.mgf 9 33 180.99 0 0.0 0
11 input_spectra/240807_pos_gutmls_working.mgf 10 6548 297.082 1 0.0 0
12 input_spectra/240807_pos_gutmls_working.mgf 11 728 127.039 0 0.0 0
13 input_spectra/240807_pos_gutmls_working.mgf 12 5933 149.059 1 0.0 0
14 input_spectra/240807_pos_gutmls_working.mgf 13 456 176.08 0 0.0 0
15 input_spectra/240807_pos_gutmls_working.mgf 14 5587 289.154 0 0.0 0
16 input_spectra/240807_pos_gutmls_working.mgf 15 504 104.071 0 0.0 0
17 input_spectra/240807_pos_gutmls_working.mgf 16 38 118.086 0 0.0 0
18 input_spectra/240807_pos_gutmls_working.mgf 17 439 129.066 0 0.0 0
19 input_spectra/240807_pos_gutmls_working.mgf 18 6211 184.985 1 0.0 0
20 input_spectra/240807_pos_gutmls_working.mgf 19 574 186.983 0 0.0 0
21 input_spectra/240807_pos_gutmls_working.mgf 20 2291 184.985 0 0.0 0
22 input_spectra/240807_pos_gutmls_working.mgf 21 964 152.047 1 0.0 0
23 input_spectra/240807_pos_gutmls_working.mgf 22 431 165.065 0 0.0 0
24 input_spectra/240807_pos_gutmls_working.mgf 23 456 181.071 1 0.0 0
25 input_spectra/240807_pos_gutmls_working.mgf 24 8614 539.16 0 0.0 0
26 input_spectra/240807_pos_gutmls_working.mgf 25 4674 336.053 0 0.0 0
27 input_spectra/240807_pos_gutmls_working.mgf 26 4979 450.321 1 0.0 0
28 input_spectra/240807_pos_gutmls_working.mgf 27 5178 255.157 1 0.0 0
29 input_spectra/240807_pos_gutmls_working.mgf 28 666 171.026 1 0.0 0
30 input_spectra/240807_pos_gutmls_working.mgf 29 8818 152.047 1 0.0 0
31 input_spectra/240807_pos_gutmls_working.mgf 30 791 167.056 1 0.0 0
32 input_spectra/240807_pos_gutmls_working.mgf 31 806 355.087 1 0.0 0
33 input_spectra/240807_pos_gutmls_working.mgf 32 797 189.038 1 0.0 0
34 input_spectra/240807_pos_gutmls_working.mgf 33 807 205.012 0 0.0 0
35 input_spectra/240807_pos_gutmls_working.mgf 34 5793 167.07 1 0.0 0
36 input_spectra/240807_pos_gutmls_working.mgf 35 5884 149.059 1 0.0 0
37 input_spectra/240807_pos_gutmls_working.mgf 36 2233 231.122 1 0.0 0
38 input_spectra/240807_pos_phytomls_working.mgf 0 5689 489.357 1 0.0 0
39 input_spectra/240807_pos_phytomls_working.mgf 1 5688 471.346 1 0.0 0
40 input_spectra/240807_pos_phytomls_working.mgf 2 5682 511.339 1 0.0 0
41 input_spectra/240807_pos_phytomls_working.mgf 3 5681 453.336 1 0.0 0
42 input_spectra/240807_pos_phytomls_working.mgf 4 6053 197.154 1 0.0 0
43 input_spectra/240807_pos_phytomls_working.mgf 5 3517 205.06 0 0.0 0
44 input_spectra/240807_pos_phytomls_working.mgf 6 3506 206.067 1 0.0 0
45 input_spectra/240807_pos_phytomls_working.mgf 7 5988 433.108 0 0.0 0
46 input_spectra/240807_pos_phytomls_working.mgf 8 3511 228.049 1 0.0 0
47 input_spectra/240807_pos_phytomls_working.mgf 9 3518 411.126 1 0.0 0
48 input_spectra/240807_pos_phytomls_working.mgf 10 3544 244.023 0 0.0 0
49 input_spectra/240807_pos_phytomls_working.mgf 11 3969 270.053 0 0.0 0
50 input_spectra/240807_pos_phytomls_working.mgf 12 4011 271.06 1 0.0 0
51 input_spectra/240807_pos_phytomls_working.mgf 13 3983 563.095 1 0.0 0
52 input_spectra/240807_pos_phytomls_working.mgf 14 3979 293.042 0 0.0 0
53 input_spectra/240807_pos_phytomls_working.mgf 15 2849 273.076 1 0.0 0
54 input_spectra/240807_pos_phytomls_working.mgf 16 3408 255.065 0 0.0 0
55 input_spectra/240807_pos_phytomls_working.mgf 17 1591 291.086 1 0.0 0
56 input_spectra/240807_pos_phytomls_working.mgf 18 2849 273.075 1 0.0 0
57 input_spectra/240807_pos_phytomls_working.mgf 19 3408 255.065 0 0.0 0
58 input_spectra/240807_pos_phytomls_working.mgf 20 1446 307.081 1 0.0 0
59 input_spectra/240807_pos_phytomls_working.mgf 21 1606 289.07 0 0.0 0
60 input_spectra/240807_pos_phytomls_working.mgf 22 1459 635.137 1 0.0 0
61 input_spectra/240807_pos_phytomls_working.mgf 23 4011 271.06 1 0.0 0
62 input_spectra/240807_pos_phytomls_working.mgf 24 5951 394.142 0 0.0 0
63 input_spectra/240807_pos_phytomls_working.mgf 25 5996 395.149 1 0.0 0
64 input_spectra/240807_pos_phytomls_working.mgf 26 5986 811.273 1 0.0 0
65 input_spectra/240807_pos_phytomls_working.mgf 27 5959 417.131 0 0.0 0
66 input_spectra/240807_pos_phytomls_working.mgf 28 5991 789.291 1 0.0 0
67 input_spectra/240807_pos_phytomls_working.mgf 29 5988 433.105 0 0.0 0
68 input_spectra/240807_pos_phytomls_working.mgf 30 2511 443.097 1 0.0 0
69 input_spectra/240807_pos_phytomls_working.mgf 31 2834 581.186 1 0.0 0
70 input_spectra/240807_pos_phytomls_working.mgf 32 2891 603.168 1 0.0 0
71 input_spectra/240807_pos_phytomls_working.mgf 33 2867 619.142 1 0.0 0
72 input_spectra/240807_pos_phytomls_working.mgf 34 443 144.102 0 0.0 0
73 input_spectra/240807_pos_phytomls_working.mgf 35 452 309.178 1 0.0 0
74 input_spectra/240807_pos_phytomls_working.mgf 36 453 166.084 1 0.0 0
75 input_spectra/240807_pos_phytomls_working.mgf 37 451 287.197 1 0.0 0
76 input_spectra/240807_pos_phytomls_working.mgf 38 4789 169.086 0 0.0 0
77 input_spectra/240807_pos_phytomls_working.mgf 39 4154 359.147 1 0.0 0
78 input_spectra/240807_pos_phytomls_working.mgf 40 5254 133.065 1 0.0 0
79 input_spectra/240807_pos_phytomls_working.mgf 41 4459 206.044 1 0.0 0
80 input_spectra/240807_pos_phytomls_working.mgf 42 6683 205.195 0 0.0 0
81 input_spectra/240807_pos_phytomls_working.mgf 43 6282 445.404 1 0.0 0
82 input_spectra/240807_pos_phytomls_working.mgf 44 3661 265.143 1 0.0 0
83 input_spectra/240807_pos_phytomls_working.mgf 45 3656 247.132 1 0.0 0
84 input_spectra/240807_pos_phytomls_working.mgf 46 3666 551.262 1 0.0 0
85 input_spectra/240807_pos_phytomls_working.mgf 47 3662 287.125 1 0.0 0
86 input_spectra/240807_pos_phytomls_working.mgf 48 3663 229.122 1 0.0 0
87 input_spectra/240807_pos_phytomls_working.mgf 49 3671 529.28 1 0.0 0
88 input_spectra/240807_pos_phytomls_working.mgf 50 3678 303.099 1 0.0 0
89 input_spectra/240807_pos_phytomls_working.mgf 51 3691 567.235 1 0.0 0
90 input_spectra/240807_pos_phytomls_working.mgf 52 5871 324.136 0 0.0 0
91 input_spectra/240807_pos_phytomls_working.mgf 53 5867 325.143 1 0.0 0
92 input_spectra/240807_pos_phytomls_working.mgf 54 4167 358.142 0 0.0 0
93 input_spectra/240807_pos_phytomls_working.mgf 55 4154 359.149 1 0.0 0
94 input_spectra/240807_pos_phytomls_working.mgf 56 4166 341.138 1 0.0 0
95 input_spectra/240807_pos_phytomls_working.mgf 57 4173 381.131 1 0.0 0
96 input_spectra/240807_pos_phytomls_working.mgf 58 4177 397.105 1 0.0 0
97 input_spectra/240807_pos_phytomls_working.mgf 59 1951 459.092 1 0.0 0
98 input_spectra/240807_pos_phytomls_working.mgf 60 7148 519.201 1 0.0 0
99 input_spectra/240807_pos_phytomls_working.mgf 61 7191 501.19 1 0.0 0
100 input_spectra/240807_pos_phytomls_working.mgf 62 6002 197.154 1 0.0 0
101 input_spectra/240807_pos_phytomls_working.mgf 63 1596 130.065 1 0.0 0
102 input_spectra/240807_pos_phytomls_working.mgf 64 1616 175.123 1 0.0 0
103 input_spectra/240807_pos_phytomls_working.mgf 65 5809 387.195 1 0.0 0
104 input_spectra/240807_pos_phytomls_working.mgf 66 3214 245.081 1 0.0 0
105 input_spectra/240807_pos_phytomls_working.mgf 67 2667 265.05 1 0.0 0
106 input_spectra/240807_pos_phytomls_working.mgf 68 3884 156.069 0 0.0 0
107 input_spectra/240807_pos_phytomls_working.mgf 69 6441 313.145 1 0.0 0
108 input_spectra/240807_pos_phytomls_working.mgf 70 2146 164.02 1 0.0 0
109 input_spectra/240807_pos_phytomls_working.mgf 71 2166 186.002 1 0.0 0
110 input_spectra/240807_pos_phytomls_working.mgf 72 7269 198.141 1 0.0 0
111 input_spectra/240807_pos_phytomls_working.mgf 73 5883 435.245 0 0.0 0
112 input_spectra/240807_pos_phytomls_working.mgf 74 4157 203.095 0 0.0 0
113 input_spectra/240807_pos_phytomls_working.mgf 75 4156 204.102 1 0.0 0
114 input_spectra/240807_pos_phytomls_working.mgf 76 4151 186.091 1 0.0 0
115 input_spectra/240807_pos_phytomls_working.mgf 77 5201 254.058 0 0.0 0
116 input_spectra/240807_pos_phytomls_working.mgf 78 5231 255.065 1 0.0 0
117 input_spectra/240807_pos_phytomls_working.mgf 79 5341 487.341 1 0.0 0
118 input_spectra/240807_pos_phytomls_working.mgf 80 5339 527.334 1 0.0 0
119 input_spectra/240807_pos_phytomls_working.mgf 81 5343 469.331 1 0.0 0
120 input_spectra/240807_pos_phytomls_working.mgf 82 3008 516.127 0 0.0 0
121 input_spectra/240807_pos_phytomls_working.mgf 83 2991 517.134 1 0.0 0
122 input_spectra/240807_pos_phytomls_working.mgf 84 2998 499.123 1 0.0 0
123 input_spectra/240807_pos_phytomls_working.mgf 85 2997 539.116 1 0.0 0
124 input_spectra/240807_pos_phytomls_working.mgf 86 2481 121.065 1 0.0 0
125 input_spectra/240807_pos_phytomls_working.mgf 87 2468 103.054 0 0.0 0
126 input_spectra/240807_pos_phytomls_working.mgf 88 4729 163.038 1 0.0 0
127 input_spectra/240807_pos_phytomls_working.mgf 89 1457 227.177 1 0.0 0
128 input_spectra/240807_pos_phytomls_working.mgf 90 4572 216.042 0 0.0 0
129 input_spectra/240807_pos_phytomls_working.mgf 91 4621 217.05 1 0.0 0
130 input_spectra/240807_pos_phytomls_working.mgf 92 5203 433.092 0 0.0 0
131 input_spectra/240807_pos_phytomls_working.mgf 93 4016 271.06 1 0.0 0
132 input_spectra/240807_pos_phytomls_working.mgf 94 2321 290.175 1 0.0 0
133 input_spectra/240807_pos_phytomls_working.mgf 95 2686 543.321 2 0.0 0
134 input_spectra/240807_pos_phytomls_working.mgf 96 2068 327.147 0 0.0 0
135 input_spectra/240807_pos_phytomls_working.mgf 97 2081 328.154 1 0.0 0
136 input_spectra/240807_pos_phytomls_working.mgf 98 6839 410.173 0 0.0 0
137 input_spectra/240807_pos_phytomls_working.mgf 99 6866 411.18 1 0.0 0
138 input_spectra/240807_pos_phytomls_working.mgf 100 3446 446.085 1 0.0 0
139 input_spectra/240807_pos_phytomls_working.mgf 101 3429 447.092 1 0.0 0
140 input_spectra/240807_pos_phytomls_working.mgf 102 3449 915.159 1 0.0 0
141 input_spectra/240807_pos_phytomls_working.mgf 103 3438 469.074 1 0.0 0
142 input_spectra/240807_pos_phytomls_working.mgf 104 5614 466.148 1 0.0 0
143 input_spectra/240807_pos_phytomls_working.mgf 105 2461 449.144 1 0.0 0
144 input_spectra/240807_pos_phytomls_working.mgf 106 2438 955.284 1 0.0 0
145 input_spectra/240807_pos_phytomls_working.mgf 107 2446 489.137 1 0.0 0
146 input_spectra/240807_pos_phytomls_working.mgf 108 2453 431.134 0 0.0 0
147 input_spectra/240807_pos_phytomls_working.mgf 109 2486 505.111 1 0.0 0
148 input_spectra/240807_pos_phytomls_working.mgf 110 5838 135.08 0 0.0 0
149 input_spectra/240807_pos_phytomls_working.mgf 111 6351 184.986 1 0.0 0
150 input_spectra/240807_pos_phytomls_working.mgf 112 5727 153.127 0 0.0 0
151 input_spectra/240807_pos_phytomls_working.mgf 113 4586 163.075 1 0.0 0
152 input_spectra/240807_pos_phytomls_working.mgf 114 5333 284.068 0 0.0 0
153 input_spectra/240807_pos_phytomls_working.mgf 115 5351 285.076 1 0.0 0
154 input_spectra/240807_pos_phytomls_working.mgf 116 5334 591.126 1 0.0 0
155 input_spectra/240807_pos_phytomls_working.mgf 117 5332 307.058 0 0.0 0
156 input_spectra/240807_pos_phytomls_working.mgf 118 5716 306.206 1 0.0 0
157 input_spectra/240807_pos_phytomls_working.mgf 119 5717 633.387 1 0.0 0
158 input_spectra/240807_pos_phytomls_working.mgf 120 5709 328.188 1 0.0 0
159 input_spectra/240807_pos_phytomls_working.mgf 121 5706 611.405 1 0.0 0
160 input_spectra/240807_pos_phytomls_working.mgf 122 5732 344.162 0 0.0 0
161 input_spectra/240807_pos_phytomls_working.mgf 123 2633 327.107 1 0.0 0
162 input_spectra/240807_pos_phytomls_working.mgf 124 2609 675.19 1 0.0 0
163 input_spectra/240807_pos_phytomls_working.mgf 125 1658 354.095 0 0.0 0
164 input_spectra/240807_pos_phytomls_working.mgf 126 1681 355.102 1 0.0 0
165 input_spectra/240807_pos_phytomls_working.mgf 127 1668 731.179 1 0.0 0
166 input_spectra/240807_pos_phytomls_working.mgf 128 1666 377.084 1 0.0 0
167 input_spectra/240807_pos_phytomls_working.mgf 129 4717 372.157 0 0.0 0
168 input_spectra/240807_pos_phytomls_working.mgf 130 4701 373.165 1 0.0 0
169 input_spectra/240807_pos_phytomls_working.mgf 131 4709 355.153 1 0.0 0
170 input_spectra/240807_pos_phytomls_working.mgf 132 4716 767.304 1 0.0 0
171 input_spectra/240807_pos_phytomls_working.mgf 133 4708 395.147 1 0.0 0
172 input_spectra/240807_pos_phytomls_working.mgf 134 4731 337.143 0 0.0 0
173 input_spectra/240807_pos_phytomls_working.mgf 135 4711 411.12 1 0.0 0
174 input_spectra/240807_pos_phytomls_working.mgf 136 1878 657.07 1 0.0 0
175 input_spectra/240807_pos_phytomls_working.mgf 137 3294 147.044 1 0.0 0
176 input_spectra/240807_pos_phytomls_working.mgf 138 6369 171.138 1 0.0 0
177 input_spectra/240807_pos_phytomls_working.mgf 139 6379 153.127 1 0.0 0
178 input_spectra/240807_pos_phytomls_working.mgf 140 6384 341.269 1 0.0 0
179 input_spectra/240807_pos_phytomls_working.mgf 141 6267 219.174 1 0.0 0
180 input_spectra/240807_pos_phytomls_working.mgf 142 3407 254.058 0 0.0 0
181 input_spectra/240807_pos_phytomls_working.mgf 143 3436 255.065 1 0.0 0
182 input_spectra/240807_pos_phytomls_working.mgf 144 3396 531.105 1 0.0 0
183 input_spectra/240807_pos_phytomls_working.mgf 145 3386 277.047 0 0.0 0
184 input_spectra/240807_pos_phytomls_working.mgf 146 3393 293.021 1 0.0 0
185 input_spectra/240807_pos_phytomls_working.mgf 147 5952 308.222 1 0.0 0
186 input_spectra/240807_pos_phytomls_working.mgf 148 5977 637.419 1 0.0 0
187 input_spectra/240807_pos_phytomls_working.mgf 149 5967 330.204 1 0.0 0
188 input_spectra/240807_pos_phytomls_working.mgf 150 5961 615.437 1 0.0 0
189 input_spectra/240807_pos_phytomls_working.mgf 151 1759 354.095 0 0.0 0
190 input_spectra/240807_pos_phytomls_working.mgf 152 1722 355.102 1 0.0 0
191 input_spectra/240807_pos_phytomls_working.mgf 153 1768 377.084 1 0.0 0
192 input_spectra/240807_pos_phytomls_working.mgf 154 5631 368.126 0 0.0 0
193 input_spectra/240807_pos_phytomls_working.mgf 155 5581 369.133 1 0.0 0
194 input_spectra/240807_pos_phytomls_working.mgf 156 5608 759.241 1 0.0 0
195 input_spectra/240807_pos_phytomls_working.mgf 157 4381 391.115 1 0.0 0
196 input_spectra/240807_pos_phytomls_working.mgf 158 5609 407.089 1 0.0 0
197 input_spectra/240807_pos_phytomls_working.mgf 159 2256 417.118 1 0.0 0
198 input_spectra/240807_pos_phytomls_working.mgf 160 2274 855.211 1 0.0 0
199 input_spectra/240807_pos_phytomls_working.mgf 161 2246 439.1 1 0.0 0
200 input_spectra/240807_pos_phytomls_working.mgf 162 4089 381.097 0 0.0 0
201 input_spectra/240807_pos_phytomls_working.mgf 163 2281 833.229 1 0.0 0
202 input_spectra/240807_pos_phytomls_working.mgf 164 2212 455.074 1 0.0 0
203 input_spectra/240807_pos_phytomls_working.mgf 165 649 187.993 0 0.0 0
204 input_spectra/240807_pos_phytomls_working.mgf 166 5423 222.068 0 0.0 0
205 input_spectra/240807_pos_phytomls_working.mgf 167 5456 223.075 1 0.0 0
206 input_spectra/240807_pos_phytomls_working.mgf 168 5438 245.057 0 0.0 0
207 input_spectra/240807_pos_phytomls_working.mgf 169 5412 445.143 1 0.0 0
208 input_spectra/240807_pos_phytomls_working.mgf 170 5936 233.154 1 0.0 0
209 input_spectra/240807_pos_phytomls_working.mgf 171 5948 215.142 1 0.0 0
210 input_spectra/240807_pos_phytomls_working.mgf 172 5754 271.06 1 0.0 0
211 input_spectra/240807_pos_phytomls_working.mgf 173 1731 295.129 1 0.0 0
212 input_spectra/240807_pos_phytomls_working.mgf 174 1713 317.111 0 0.0 0
213 input_spectra/240807_pos_phytomls_working.mgf 175 1753 589.25 1 0.0 0
214 input_spectra/240807_pos_phytomls_working.mgf 176 1772 333.085 0 0.0 0
215 input_spectra/240807_pos_phytomls_working.mgf 177 4123 300.063 0 0.0 0
216 input_spectra/240807_pos_phytomls_working.mgf 178 4161 301.071 1 0.0 0
217 input_spectra/240807_pos_phytomls_working.mgf 179 4136 623.116 1 0.0 0
218 input_spectra/240807_pos_phytomls_working.mgf 180 4132 323.053 0 0.0 0
219 input_spectra/240807_pos_phytomls_working.mgf 181 8536 415.321 1 0.0 0
220 input_spectra/240807_pos_phytomls_working.mgf 182 8566 397.31 1 0.0 0
221 input_spectra/240807_pos_phytomls_working.mgf 183 8517 379.3 1 0.0 0
222 input_spectra/240807_pos_phytomls_working.mgf 184 4816 517.316 1 0.0 0
223 input_spectra/240807_pos_phytomls_working.mgf 185 4811 499.305 1 0.0 0
224 input_spectra/240807_pos_phytomls_working.mgf 186 4824 539.298 0 0.0 0
225 input_spectra/240807_pos_phytomls_working.mgf 187 4818 481.295 1 0.0 0
226 input_spectra/240807_pos_phytomls_working.mgf 188 4843 555.272 1 0.0 0
227 input_spectra/240807_pos_phytomls_working.mgf 189 2494 147.068 1 0.0 0
228 input_spectra/240807_pos_phytomls_working.mgf 190 6262 130.065 0 0.0 0
229 input_spectra/240807_pos_phytomls_working.mgf 191 5441 137.059 1 0.0 0
230 input_spectra/240807_pos_phytomls_working.mgf 192 2687 165.055 0 0.0 0
231 input_spectra/240807_pos_phytomls_working.mgf 193 2688 147.044 1 0.0 0
232 input_spectra/240807_pos_phytomls_working.mgf 194 3768 214.111 0 0.0 0
233 input_spectra/240807_pos_phytomls_working.mgf 195 2656 215.118 1 0.0 0
234 input_spectra/240807_pos_phytomls_working.mgf 196 5778 271.096 1 0.0 0
235 input_spectra/240807_pos_phytomls_working.mgf 197 5802 563.168 1 0.0 0
236 input_spectra/240807_pos_phytomls_working.mgf 198 5792 293.078 1 0.0 0
237 input_spectra/240807_pos_phytomls_working.mgf 199 5789 309.052 1 0.0 0
238 input_spectra/240807_pos_phytomls_working.mgf 200 5804 579.142 1 0.0 0
239 input_spectra/240807_pos_phytomls_working.mgf 201 5438 294.183 0 0.0 0
240 input_spectra/240807_pos_phytomls_working.mgf 202 5432 277.179 1 0.0 0
241 input_spectra/240807_pos_phytomls_working.mgf 203 5436 317.172 1 0.0 0
242 input_spectra/240807_pos_phytomls_working.mgf 204 5443 259.169 1 0.0 0
243 input_spectra/240807_pos_phytomls_working.mgf 205 5462 333.146 1 0.0 0
244 input_spectra/240807_pos_phytomls_working.mgf 206 6442 471.347 1 0.0 0
245 input_spectra/240807_pos_phytomls_working.mgf 207 6459 453.336 1 0.0 0
246 input_spectra/240807_pos_phytomls_working.mgf 208 6463 963.668 1 0.0 0
247 input_spectra/240807_pos_phytomls_working.mgf 209 6473 493.329 0 0.0 0
248 input_spectra/240807_pos_phytomls_working.mgf 210 6454 941.687 1 0.0 0
249 input_spectra/240807_pos_phytomls_working.mgf 211 3174 610.19 1 0.0 0
250 input_spectra/240807_pos_phytomls_working.mgf 212 3236 611.197 1 0.0 0
251 input_spectra/240807_pos_phytomls_working.mgf 213 3207 593.186 1 0.0 0
252 input_spectra/240807_pos_phytomls_working.mgf 214 3181 633.179 1 0.0 0
253 input_spectra/240807_pos_phytomls_working.mgf 215 3199 649.153 1 0.0 0
254 input_spectra/240807_pos_phytomls_working.mgf 216 6363 163.075 0 0.0 0
255 input_spectra/240807_pos_phytomls_working.mgf 217 4858 367.094 1 0.0 0
256 input_spectra/240807_pos_phytomls_working.mgf 218 4852 345.112 1 0.0 0
257 input_spectra/240807_pos_phytomls_working.mgf 219 4869 383.068 1 0.0 0
258 input_spectra/240807_pos_phytomls_working.mgf 220 4382 257.081 1 0.0 0
259 input_spectra/240807_pos_phytomls_working.mgf 221 2329 290.09 0 0.0 0
260 input_spectra/240807_pos_phytomls_working.mgf 222 2313 291.098 1 0.0 0
261 input_spectra/240807_pos_phytomls_working.mgf 223 2339 273.086 1 0.0 0
262 input_spectra/240807_pos_phytomls_working.mgf 224 2333 603.17 1 0.0 0
263 input_spectra/240807_pos_phytomls_working.mgf 225 2322 313.079 1 0.0 0
264 input_spectra/240807_pos_phytomls_working.mgf 226 2336 581.188 1 0.0 0
265 input_spectra/240807_pos_phytomls_working.mgf 227 2337 329.053 1 0.0 0
266 input_spectra/240807_pos_phytomls_working.mgf 228 2354 619.144 1 0.0 0
267 input_spectra/240807_pos_phytomls_working.mgf 229 4213 302.079 0 0.0 0
268 input_spectra/240807_pos_phytomls_working.mgf 230 4191 303.086 1 0.0 0
269 input_spectra/240807_pos_phytomls_working.mgf 231 3971 371.149 1 0.0 0
270 input_spectra/240807_pos_phytomls_working.mgf 232 3977 393.131 1 0.0 0
271 input_spectra/240807_pos_phytomls_working.mgf 233 2668 448.101 0 0.0 0
272 input_spectra/240807_pos_phytomls_working.mgf 234 2671 449.108 1 0.0 0
273 input_spectra/240807_pos_phytomls_working.mgf 235 2662 897.208 1 0.0 0
274 input_spectra/240807_pos_phytomls_working.mgf 236 4936 471.201 1 0.0 0
275 input_spectra/240807_pos_phytomls_working.mgf 237 4951 493.183 1 0.0 0
276 input_spectra/240807_pos_phytomls_working.mgf 238 3628 957.505 1 0.0 0
277 input_spectra/240807_pos_phytomls_working.mgf 239 3626 997.498 1 0.0 0
278 input_spectra/240807_pos_phytomls_working.mgf 240 473 149.107 1 0.0 0
279 input_spectra/240807_pos_phytomls_working.mgf 241 468 152.047 1 0.0 0
280 input_spectra/240807_pos_phytomls_working.mgf 242 3138 153.055 0 0.0 0
281 input_spectra/240807_pos_phytomls_working.mgf 243 5479 179.107 1 0.0 0
282 input_spectra/240807_pos_phytomls_working.mgf 244 399 161.096 0 0.0 0
283 input_spectra/240807_pos_phytomls_working.mgf 245 5189 225.149 1 0.0 0
284 input_spectra/240807_pos_phytomls_working.mgf 246 5314 270.053 0 0.0 0
285 input_spectra/240807_pos_phytomls_working.mgf 247 5294 271.06 1 0.0 0
286 input_spectra/240807_pos_phytomls_working.mgf 248 4053 286.048 0 0.0 0
287 input_spectra/240807_pos_phytomls_working.mgf 249 4031 287.055 1 0.0 0
288 input_spectra/240807_pos_phytomls_working.mgf 250 3016 319.045 1 0.0 0
289 input_spectra/240807_pos_phytomls_working.mgf 251 1314 354.095 0 0.0 0
290 input_spectra/240807_pos_phytomls_working.mgf 252 1326 355.102 1 0.0 0
291 input_spectra/240807_pos_phytomls_working.mgf 253 1293 377.084 1 0.0 0
292 input_spectra/240807_pos_phytomls_working.mgf 254 5376 403.139 1 0.0 0
293 input_spectra/240807_pos_phytomls_working.mgf 255 5331 827.252 1 0.0 0
294 input_spectra/240807_pos_phytomls_working.mgf 256 5326 425.121 1 0.0 0
295 input_spectra/240807_pos_phytomls_working.mgf 257 5334 441.095 1 0.0 0
296 input_spectra/240807_pos_phytomls_working.mgf 258 5346 843.226 0 0.0 0
297 input_spectra/240807_pos_phytomls_working.mgf 259 7268 457.368 1 0.0 0
298 input_spectra/240807_pos_phytomls_working.mgf 260 7306 439.357 1 0.0 0
299 input_spectra/240807_pos_phytomls_working.mgf 261 3361 541.192 1 0.0 0
300 input_spectra/240807_pos_phytomls_working.mgf 262 3368 523.18 1 0.0 0
301 input_spectra/240807_pos_phytomls_working.mgf 263 3353 563.174 1 0.0 0
302 input_spectra/240807_pos_phytomls_working.mgf 264 3367 579.147 1 0.0 0
303 input_spectra/240807_pos_phytomls_working.mgf 265 413 127.039 1 0.0 0
304 input_spectra/240807_pos_phytomls_working.mgf 266 5866 300.29 1 0.0 0
305 input_spectra/240807_pos_phytomls_working.mgf 267 5871 282.279 1 0.0 0
306 input_spectra/240807_pos_phytomls_working.mgf 268 6343 322.272 1 0.0 0
307 input_spectra/240807_pos_phytomls_working.mgf 269 1903 167.034 0 0.0 0
308 input_spectra/240807_pos_phytomls_working.mgf 270 1957 149.023 1 0.0 0
309 input_spectra/240807_pos_phytomls_working.mgf 271 3161 228.079 1 0.0 0
310 input_spectra/240807_pos_phytomls_working.mgf 272 3211 229.086 1 0.0 0
311 input_spectra/240807_pos_phytomls_working.mgf 273 5589 285.137 0 0.0 0
312 input_spectra/240807_pos_phytomls_working.mgf 274 5691 286.144 1 0.0 0
313 input_spectra/240807_pos_phytomls_working.mgf 275 5586 593.262 1 0.0 0
314 input_spectra/240807_pos_phytomls_working.mgf 276 5686 308.126 1 0.0 0
315 input_spectra/240807_pos_phytomls_working.mgf 277 6246 571.28 1 0.0 0
316 input_spectra/240807_pos_phytomls_working.mgf 278 5643 324.1 0 0.0 0
317 input_spectra/240807_pos_phytomls_working.mgf 279 2246 325.191 1 0.0 0
318 input_spectra/240807_pos_phytomls_working.mgf 280 2243 649.375 0 0.0 0
319 input_spectra/240807_pos_phytomls_working.mgf 281 1941 417.118 1 0.0 0
320 input_spectra/240807_pos_phytomls_working.mgf 282 1943 855.211 1 0.0 0
321 input_spectra/240807_pos_phytomls_working.mgf 283 1956 439.1 1 0.0 0
322 input_spectra/240807_pos_phytomls_working.mgf 284 1964 833.229 1 0.0 0
323 input_spectra/240807_pos_phytomls_working.mgf 285 1823 455.074 1 0.0 0
324 input_spectra/240807_pos_phytomls_working.mgf 286 2873 449.108 1 0.0 0
325 input_spectra/240807_pos_phytomls_working.mgf 287 2887 919.19 1 0.0 0
326 input_spectra/240807_pos_phytomls_working.mgf 288 2877 471.09 1 0.0 0
327 input_spectra/240807_pos_phytomls_working.mgf 289 2907 487.064 1 0.0 0
328 input_spectra/240807_pos_phytomls_working.mgf 290 2558 479.082 1 0.0 0
329 input_spectra/240807_pos_phytomls_working.mgf 291 2469 611.161 1 0.0 0
330 input_spectra/240807_pos_phytomls_working.mgf 292 2531 633.143 1 0.0 0
331 input_spectra/240807_pos_phytomls_working.mgf 293 6616 273.258 1 0.0 0
332 input_spectra/240807_pos_phytomls_working.mgf 294 456 154.086 0 0.0 0
333 input_spectra/240807_pos_phytomls_working.mgf 295 441 136.075 1 0.0 0
334 input_spectra/240807_pos_phytomls_working.mgf 296 2552 192.042 0 0.0 0
335 input_spectra/240807_pos_phytomls_working.mgf 297 2726 178.035 1 0.0 0
336 input_spectra/240807_pos_phytomls_working.mgf 298 2723 377.046 0 0.0 0
337 input_spectra/240807_pos_phytomls_working.mgf 299 2741 200.017 0 0.0 0
338 input_spectra/240807_pos_phytomls_working.mgf 300 2698 355.064 1 0.0 0
339 input_spectra/240807_pos_phytomls_working.mgf 301 2718 215.991 0 0.0 0
340 input_spectra/240807_pos_phytomls_working.mgf 302 2552 192.042 0 0.0 0
341 input_spectra/240807_pos_phytomls_working.mgf 303 2571 193.05 1 0.0 0
342 input_spectra/240807_pos_phytomls_working.mgf 304 2532 215.031 1 0.0 0
343 input_spectra/240807_pos_phytomls_working.mgf 305 3258 206.058 0 0.0 0
344 input_spectra/240807_pos_phytomls_working.mgf 306 3311 207.065 1 0.0 0
345 input_spectra/240807_pos_phytomls_working.mgf 307 3273 229.047 0 0.0 0
346 input_spectra/240807_pos_phytomls_working.mgf 308 6523 205.195 1 0.0 0
347 input_spectra/240807_pos_phytomls_working.mgf 309 6616 273.258 1 0.0 0
348 input_spectra/240807_pos_phytomls_working.mgf 310 3963 482.121 0 0.0 0
349 input_spectra/240807_pos_phytomls_working.mgf 311 3948 483.129 0 0.0 0
350 input_spectra/240807_pos_phytomls_working.mgf 312 3992 505.111 1 0.0 0
351 input_spectra/240807_pos_phytomls_working.mgf 313 3388 564.127 0 0.0 0
352 input_spectra/240807_pos_phytomls_working.mgf 314 3374 565.134 1 0.0 0
353 input_spectra/240807_pos_phytomls_working.mgf 315 3387 547.123 1 0.0 0
354 input_spectra/240807_pos_phytomls_working.mgf 316 3393 587.116 1 0.0 0
355 input_spectra/240807_pos_phytomls_working.mgf 317 2516 687.286 1 0.0 0
356 input_spectra/240807_pos_phytomls_working.mgf 318 2511 709.268 1 0.0 0
357 input_spectra/240807_pos_phytomls_working.mgf 319 2501 725.242 1 0.0 0
358 input_spectra/240807_pos_phytomls_working.mgf 320 2469 162.032 0 0.0 0
359 input_spectra/240807_pos_phytomls_working.mgf 321 2423 163.039 1 0.0 0
360 input_spectra/240807_pos_phytomls_working.mgf 322 1447 227.177 1 0.0 0
361 input_spectra/240807_pos_phytomls_working.mgf 323 3787 273.076 1 0.0 0
362 input_spectra/240807_pos_phytomls_working.mgf 324 8248 285.221 0 0.0 0
363 input_spectra/240807_pos_phytomls_working.mgf 325 3533 286.048 0 0.0 0
364 input_spectra/240807_pos_phytomls_working.mgf 326 3509 287.055 1 0.0 0
365 input_spectra/240807_pos_phytomls_working.mgf 327 3551 409.149 1 0.0 0
366 input_spectra/240807_pos_phytomls_working.mgf 328 3562 839.273 1 0.0 0
367 input_spectra/240807_pos_phytomls_working.mgf 329 3597 431.131 1 0.0 0
368 input_spectra/240807_pos_phytomls_working.mgf 330 3601 447.105 1 0.0 0
369 input_spectra/240807_pos_phytomls_working.mgf 331 3563 425.144 0 0.0 0
370 input_spectra/240807_pos_phytomls_working.mgf 332 3593 871.263 1 0.0 0
371 input_spectra/240807_pos_phytomls_working.mgf 333 3581 447.126 0 0.0 0
372 input_spectra/240807_pos_phytomls_working.mgf 334 2782 441.139 1 0.0 0
373 input_spectra/240807_pos_phytomls_working.mgf 335 2807 903.253 1 0.0 0
374 input_spectra/240807_pos_phytomls_working.mgf 336 2784 463.121 1 0.0 0
375 input_spectra/240807_pos_phytomls_working.mgf 337 2788 479.095 1 0.0 0
376 input_spectra/240807_pos_phytomls_working.mgf 338 2531 597.181 1 0.0 0
377 input_spectra/240807_pos_phytomls_working.mgf 339 2566 619.163 1 0.0 0
378 input_spectra/240807_pos_phytomls_working.mgf 340 2551 635.137 1 0.0 0
379 input_spectra/240807_pos_phytomls_working.mgf 341 5848 295.189 1 0.0 0
380 input_spectra/240807_pos_phytomls_working.mgf 342 2001 265.118 1 0.0 0
381 input_spectra/240807_pos_phytomls_working.mgf 343 1977 247.107 0 0.0 0
382 input_spectra/240807_pos_phytomls_working.mgf 344 1972 551.211 1 0.0 0
383 input_spectra/240807_pos_phytomls_working.mgf 345 2006 287.1 1 0.0 0
384 input_spectra/240807_pos_phytomls_working.mgf 346 1999 529.229 1 0.0 0
385 input_spectra/240807_pos_phytomls_working.mgf 347 1973 303.074 1 0.0 0
386 input_spectra/240807_pos_phytomls_working.mgf 348 4124 300.063 0 0.0 0
387 input_spectra/240807_pos_phytomls_working.mgf 349 4176 301.071 1 0.0 0
388 input_spectra/240807_pos_phytomls_working.mgf 350 3573 302.043 0 0.0 0
389 input_spectra/240807_pos_phytomls_working.mgf 351 3551 303.05 1 0.0 0
390 input_spectra/240807_pos_phytomls_working.mgf 352 991 307.081 1 0.0 0
391 input_spectra/240807_pos_phytomls_working.mgf 353 3981 271.06 1 0.0 0
392 input_spectra/240807_pos_phytomls_working.mgf 354 5239 374.1 0 0.0 0
393 input_spectra/240807_pos_phytomls_working.mgf 355 5261 375.107 1 0.0 0
394 input_spectra/240807_pos_phytomls_working.mgf 356 5221 771.19 1 0.0 0
395 input_spectra/240807_pos_phytomls_working.mgf 357 5216 397.089 1 0.0 0
396 input_spectra/240807_pos_phytomls_working.mgf 358 5231 413.063 1 0.0 0
397 input_spectra/240807_pos_phytomls_working.mgf 359 5226 787.164 1 0.0 0
398 input_spectra/240807_pos_phytomls_working.mgf 360 6986 451.284 1 0.0 0
399 input_spectra/240807_pos_phytomls_working.mgf 361 6932 923.543 1 0.0 0
400 input_spectra/240807_pos_phytomls_working.mgf 362 6938 473.266 1 0.0 0
401 input_spectra/240807_pos_phytomls_working.mgf 363 6927 901.561 1 0.0 0
402 input_spectra/240807_pos_phytomls_working.mgf 364 8828 597.394 1 0.0 0
403 input_spectra/240807_pos_phytomls_working.mgf 365 6382 610.19 0 0.0 0
404 input_spectra/240807_pos_phytomls_working.mgf 366 3096 611.197 1 0.0 0
405 input_spectra/240807_pos_phytomls_working.mgf 367 3087 633.179 1 0.0 0
406 input_spectra/240807_pos_phytomls_working.mgf 368 2704 625.213 1 0.0 0
407 input_spectra/240807_pos_phytomls_working.mgf 369 2707 647.195 1 0.0 0
408 input_spectra/240807_pos_phytomls_working.mgf 370 3073 232.121 0 0.0 0
409 input_spectra/240807_pos_phytomls_working.mgf 371 3126 233.128 1 0.0 0
410 input_spectra/240807_pos_phytomls_working.mgf 372 3067 487.232 1 0.0 0
411 input_spectra/240807_pos_phytomls_working.mgf 373 3116 255.11 1 0.0 0
412 input_spectra/240807_pos_phytomls_working.mgf 374 3061 465.25 1 0.0 0
413 input_spectra/240807_pos_phytomls_working.mgf 375 3124 271.084 1 0.0 0
414 input_spectra/240807_pos_phytomls_working.mgf 376 5193 255.157 1 0.0 0
415 input_spectra/240807_pos_phytomls_working.mgf 377 487 103.038 1 0.0 0
416 input_spectra/240807_pos_phytomls_working.mgf 378 491 143.031 0 0.0 0
417 input_spectra/240807_pos_phytomls_working.mgf 379 836 138.091 1 0.0 0
418 input_spectra/240807_pos_phytomls_working.mgf 380 832 120.08 1 0.0 0
419 input_spectra/240807_pos_phytomls_working.mgf 381 451 187.058 0 0.0 0
420 input_spectra/240807_pos_phytomls_working.mgf 382 501 178.053 1 0.0 0
421 input_spectra/240807_pos_phytomls_working.mgf 383 512 377.081 1 0.0 0
422 input_spectra/240807_pos_phytomls_working.mgf 384 506 200.035 0 0.0 0
423 input_spectra/240807_pos_phytomls_working.mgf 385 511 355.099 1 0.0 0
424 input_spectra/240807_pos_phytomls_working.mgf 386 1909 232.118 1 0.0 0
425 input_spectra/240807_pos_phytomls_working.mgf 387 1911 214.107 1 0.0 0
426 input_spectra/240807_pos_phytomls_working.mgf 388 1916 485.211 1 0.0 0
427 input_spectra/240807_pos_phytomls_working.mgf 389 1912 254.1 1 0.0 0
428 input_spectra/240807_pos_phytomls_working.mgf 390 1936 196.097 1 0.0 0
429 input_spectra/240807_pos_phytomls_working.mgf 391 1922 463.229 1 0.0 0
430 input_spectra/240807_pos_phytomls_working.mgf 392 1923 270.074 1 0.0 0
431 input_spectra/240807_pos_phytomls_working.mgf 393 602 360.042 1 0.0 0
432 input_spectra/240807_pos_phytomls_working.mgf 394 4739 156.99 1 0.0 0
433 input_spectra/240807_pos_phytomls_working.mgf 395 509 124.039 1 0.0 0
434 input_spectra/240807_pos_phytomls_working.mgf 396 716 129.066 1 0.0 0
435 input_spectra/240807_pos_phytomls_working.mgf 397 1547 139.039 1 0.0 0
436 input_spectra/240807_pos_phytomls_working.mgf 398 1559 177.016 0 0.0 0
437 input_spectra/240807_pos_phytomls_working.mgf 399 4084 163.039 1 0.0 0
438 input_spectra/240807_pos_phytomls_working.mgf 400 3694 238.084 0 0.0 0
439 input_spectra/240807_pos_phytomls_working.mgf 401 3688 239.091 1 0.0 0
440 input_spectra/240807_pos_phytomls_working.mgf 402 3691 221.08 1 0.0 0
441 input_spectra/240807_pos_phytomls_working.mgf 403 428 104.071 1 0.0 0
442 input_spectra/240807_pos_phytomls_working.mgf 404 439 126.053 1 0.0 0
443 input_spectra/240807_pos_phytomls_working.mgf 405 5344 152.047 1 0.0 0
444 input_spectra/240807_pos_phytomls_working.mgf 406 576 156.102 0 0.0 0
445 input_spectra/240807_pos_phytomls_working.mgf 407 486 159.04 0 0.0 0
446 input_spectra/240807_pos_phytomls_working.mgf 408 757 167.056 1 0.0 0
447 input_spectra/240807_pos_phytomls_working.mgf 409 764 189.038 0 0.0 0
448 input_spectra/240807_pos_phytomls_working.mgf 410 772 333.105 1 0.0 0
449 input_spectra/240807_pos_phytomls_working.mgf 411 3199 168.042 0 0.0 0
450 input_spectra/240807_pos_phytomls_working.mgf 412 469 375.053 1 0.0 0
451 input_spectra/240807_pos_phytomls_working.mgf 413 462 199.021 0 0.0 0
452 input_spectra/240807_pos_phytomls_working.mgf 414 647 567.168 1 0.0 0
453 input_spectra/240807_pos_phytomls_working.mgf 415 641 295.079 1 0.0 0
454 input_spectra/240807_pos_phytomls_working.mgf 416 1949 458.166 1 0.0 0
455 input_spectra/240807_pos_phytomls_working.mgf 417 1943 937.306 1 0.0 0
456 input_spectra/240807_pos_phytomls_working.mgf 418 1931 480.148 1 0.0 0
457 input_spectra/240807_pos_phytomls_working.mgf 419 1937 496.122 1 0.0 0
458 input_spectra/240807_pos_phytomls_working.mgf 420 5964 197.154 1 0.0 0
459 input_spectra/240807_pos_phytomls_working.mgf 421 6414 279.157 0 0.0 0
460 input_spectra/240807_pos_phytomls_working.mgf 422 671 171.026 1 0.0 0
461 input_spectra/240807_pos_phytomls_working.mgf 423 426 160.097 1 0.0 0
462 input_spectra/240807_pos_phytomls_working.mgf 424 432 341.168 1 0.0 0
463 input_spectra/240807_pos_phytomls_working.mgf 425 433 182.079 1 0.0 0
464 input_spectra/240807_pos_phytomls_working.mgf 426 431 319.186 1 0.0 0
465 input_spectra/240807_pos_phytomls_working.mgf 427 444 357.142 0 0.0 0
466 input_spectra/240807_pos_phytomls_working.mgf 428 461 173.021 0 0.0 0
467 input_spectra/240807_pos_phytomls_working.mgf 429 479 195.003 1 0.0 0
468 input_spectra/240807_pos_phytomls_working.mgf 430 469 345.035 1 0.0 0
469 input_spectra/240807_pos_phytomls_working.mgf 431 378 177.098 0 0.0 0
470 input_spectra/240807_pos_phytomls_working.mgf 432 389 159.087 0 0.0 0
471 input_spectra/240807_pos_phytomls_working.mgf 433 388 199.08 0 0.0 0
472 input_spectra/240807_pos_phytomls_working.mgf 434 439 457.17 2 0.0 0
473 input_spectra/240807_pos_phytomls_working.mgf 435 452 230.096 1 0.0 0
474 input_spectra/240807_pos_phytomls_working.mgf 436 462 481.166 1 0.0 0
475 input_spectra/240807_pos_phytomls_working.mgf 437 467 252.078 1 0.0 0
476 input_spectra/240807_pos_phytomls_working.mgf 438 454 459.184 1 0.0 0
477 input_spectra/240807_pos_phytomls_working.mgf 439 589 253.093 1 0.0 0
478 input_spectra/240807_pos_phytomls_working.mgf 440 616 275.075 1 0.0 0
479 input_spectra/240807_pos_phytomls_working.mgf 441 1614 217.072 1 0.0 0
480 input_spectra/240807_pos_phytomls_working.mgf 442 4069 163.039 1 0.0 0
481 input_spectra/240807_pos_phytomls_working.mgf 443 814 110.037 0 0.0 0
482 input_spectra/240807_pos_phytomls_working.mgf 444 417 120.066 1 0.0 0
483 input_spectra/240807_pos_phytomls_working.mgf 445 421 102.054 1 0.0 0
484 input_spectra/240807_pos_phytomls_working.mgf 446 661 143.034 0 0.0 0
485 input_spectra/240807_pos_phytomls_working.mgf 447 27 180.99 0 0.0 0
486 input_spectra/240807_pos_phytomls_working.mgf 448 1633 154.027 0 0.0 0
487 input_spectra/240807_pos_phytomls_working.mgf 449 439 219.048 0 0.0 0
488 input_spectra/240807_pos_phytomls_working.mgf 450 416 258.11 1 0.0 0
489 input_spectra/240807_pos_phytomls_working.mgf 451 422 537.195 1 0.0 0
490 input_spectra/240807_pos_phytomls_working.mgf 452 418 280.092 1 0.0 0
491 input_spectra/240807_pos_phytomls_working.mgf 453 423 515.213 1 0.0 0
492 input_spectra/240807_pos_phytomls_working.mgf 454 1169 375.129 1 0.0 0
493 input_spectra/240807_pos_phytomls_working.mgf 455 1184 357.117 1 0.0 0
494 input_spectra/240807_pos_phytomls_working.mgf 456 1174 771.232 1 0.0 0
495 input_spectra/240807_pos_phytomls_working.mgf 457 1162 397.111 1 0.0 0
496 input_spectra/240807_pos_phytomls_working.mgf 458 1177 749.25 1 0.0 0
497 input_spectra/240807_pos_phytomls_working.mgf 459 1178 413.084 1 0.0 0
498 input_spectra/240807_pos_phytomls_working.mgf 460 1941 457.112 1 0.0 0
499 input_spectra/240807_pos_phytomls_working.mgf 461 1959 479.094 1 0.0 0
500 input_spectra/240807_pos_phytomls_working.mgf 462 562 123.055 1 0.0 0
501 input_spectra/240807_pos_phytomls_working.mgf 463 2511 245.103 1 0.0 0
502 input_spectra/240807_pos_phytomls_working.mgf 464 194 127.039 0 0.0 0
503 input_spectra/240807_pos_phytomls_working.mgf 465 462 136.043 1 0.0 0
504 input_spectra/240807_pos_phytomls_working.mgf 466 8666 102.034 0 0.0 0
505 input_spectra/240807_pos_phytomls_working.mgf 467 668 181.026 0 0.0 0
506 input_spectra/240807_pos_phytomls_working.mgf 468 1433 347.095 1 0.0 0
507 input_spectra/240807_pos_phytomls_working.mgf 469 487 185.042 0 0.0 0
508 input_spectra/240807_pos_phytomls_working.mgf 470 194 127.039 0 0.0 0
509 input_spectra/240807_pos_phytomls_working.mgf 471 432 325.113 1 0.0 0
510 input_spectra/240807_pos_phytomls_working.mgf 472 409 175.108 0 0.0 0
511 input_spectra/240807_pos_phytomls_working.mgf 473 413 157.097 0 0.0 0
512 input_spectra/240807_pos_phytomls_working.mgf 474 421 197.09 1 0.0 0
513 input_spectra/240807_pos_phytomls_working.mgf 475 412 203.053 0 0.0 0
514 input_spectra/240807_pos_phytomls_working.mgf 476 1673 246.137 0 0.0 0
515 input_spectra/240807_pos_phytomls_working.mgf 477 1652 247.144 1 0.0 0
516 input_spectra/240807_pos_phytomls_working.mgf 478 1666 515.263 1 0.0 0
517 input_spectra/240807_pos_phytomls_working.mgf 479 1661 269.126 1 0.0 0
518 input_spectra/240807_pos_phytomls_working.mgf 480 1664 493.281 1 0.0 0
519 input_spectra/240807_pos_phytomls_working.mgf 481 1696 285.1 1 0.0 0
520 input_spectra/240807_pos_phytomls_working.mgf 482 1676 531.237 1 0.0 0
521 input_spectra/240807_pos_phytomls_working.mgf 483 439 505.176 1 0.0 0
522 input_spectra/240807_pos_phytomls_working.mgf 484 434 487.165 1 0.0 0
523 input_spectra/240807_pos_phytomls_working.mgf 485 433 527.158 1 0.0 0
524 input_spectra/240807_pos_phytomls_working.mgf 486 376 165.069 1 0.0 0
525 input_spectra/240807_pos_phytomls_working.mgf 487 382 187.051 0 0.0 0
526 input_spectra/240807_pos_phytomls_working.mgf 488 5799 167.07 1 0.0 0
527 input_spectra/240807_pos_phytomls_working.mgf 489 5893 149.059 1 0.0 0
528 input_spectra/240807_pos_phytomls_working.mgf 490 444 180.033 1 0.0 0
529 input_spectra/240807_pos_phytomls_working.mgf 491 451 162.021 0 0.0 0
530 input_spectra/240807_pos_phytomls_working.mgf 492 454 202.014 0 0.0 0
531 input_spectra/240807_pos_phytomls_working.mgf 493 426 183.086 0 0.0 0
532 input_spectra/240807_pos_phytomls_working.mgf 494 427 165.075 1 0.0 0
533 input_spectra/240807_pos_phytomls_working.mgf 495 433 387.147 1 0.0 0
534 input_spectra/240807_pos_phytomls_working.mgf 496 423 205.068 1 0.0 0
535 input_spectra/240807_pos_phytomls_working.mgf 497 439 147.065 0 0.0 0
536 input_spectra/240807_pos_phytomls_working.mgf 498 611 198.003 1 0.0 0
537 input_spectra/240807_pos_phytomls_working.mgf 499 1066 209.128 1 0.0 0
538 input_spectra/240807_pos_phytomls_working.mgf 500 984 231.11 0 0.0 0
539 input_spectra/240807_pos_phytomls_working.mgf 501 982 417.25 1 0.0 0
540 input_spectra/240807_pos_phytomls_working.mgf 502 736 259.092 1 0.0 0
541 input_spectra/240807_pos_phytomls_working.mgf 503 742 539.16 1 0.0 0
542 input_spectra/240807_pos_phytomls_working.mgf 504 739 281.074 1 0.0 0
543 input_spectra/240807_pos_phytomls_working.mgf 505 746 517.178 1 0.0 0
544 input_spectra/240807_pos_phytomls_working.mgf 506 747 297.048 1 0.0 0
545 input_spectra/240807_pos_phytomls_working.mgf 507 1482 269.101 1 0.0 0
546 input_spectra/240807_pos_phytomls_working.mgf 508 1481 595.2 1 0.0 0
547 input_spectra/240807_pos_phytomls_working.mgf 509 1471 309.094 1 0.0 0
548 input_spectra/240807_pos_phytomls_working.mgf 510 1486 573.218 1 0.0 0
549 input_spectra/240807_pos_phytomls_working.mgf 511 1477 325.068 1 0.0 0
550 input_spectra/240807_pos_phytomls_working.mgf 512 1688 121.064 1 0.0 0
551 input_spectra/240807_pos_phytomls_working.mgf 513 5904 149.06 1 0.0 0
552 input_spectra/240807_pos_phytomls_working.mgf 514 583 193.099 1 0.0 0
553 input_spectra/240807_pos_phytomls_working.mgf 515 526 175.108 1 0.0 0
554 input_spectra/240807_pos_phytomls_working.mgf 516 547 371.19 0 0.0 0
555 input_spectra/240807_pos_phytomls_working.mgf 517 536 197.09 0 0.0 0
556 input_spectra/240807_pos_phytomls_working.mgf 518 603 177.102 1 0.0 0
557 input_spectra/240807_pos_phytomls_working.mgf 519 612 199.084 0 0.0 0
558 input_spectra/240807_pos_phytomls_working.mgf 520 617 353.197 1 0.0 0
559 input_spectra/240807_pos_phytomls_working.mgf 521 712 183.051 0 0.0 0
560 input_spectra/240807_pos_phytomls_working.mgf 522 718 365.095 0 0.0 0
561 input_spectra/240807_pos_phytomls_working.mgf 523 2662 433.113 1 0.0 0
562 input_spectra/240807_pos_phytomls_working.mgf 524 2313 449.108 1 0.0 0
563 input_spectra/240807_pos_phytomls_working.mgf 525 2466 465.103 1 0.0 0
564 input_spectra/240807_pos_phytomls_working.mgf 526 2482 951.18 1 0.0 0
565 input_spectra/240807_pos_phytomls_working.mgf 527 2469 487.085 1 0.0 0
566 input_spectra/240807_pos_phytomls_working.mgf 528 2666 267.136 1 0.0 0
567 input_spectra/240807_pos_phytomls_working.mgf 529 447 159.026 0 0.0 0
568 input_spectra/240807_pos_phytomls_working.mgf 530 4314 152.047 1 0.0 0
569 input_spectra/240807_pos_phytomls_working.mgf 531 2933 153.055 0 0.0 0
570 input_spectra/240807_pos_phytomls_working.mgf 532 576 180.052 1 0.0 0
571 input_spectra/240807_pos_phytomls_working.mgf 533 589 202.034 0 0.0 0
572 input_spectra/240807_pos_phytomls_working.mgf 534 2673 347.149 1 0.0 0
573 input_spectra/240807_pos_phytomls_working.mgf 535 2659 329.138 1 0.0 0
574 input_spectra/240807_pos_phytomls_working.mgf 536 2663 311.128 1 0.0 0
575 input_spectra/240807_pos_phytomls_working.mgf 537 2951 581.186 1 0.0 0
576 input_spectra/240807_pos_phytomls_working.mgf 538 2958 603.168 1 0.0 0
577 input_spectra/240807_pos_phytomls_working.mgf 539 2974 619.142 1 0.0 0
578 input_spectra/240807_pos_phytomls_working.mgf 540 3032 609.181 1 0.0 0
579 input_spectra/240807_pos_phytomls_working.mgf 541 3038 631.163 1 0.0 0
580 input_spectra/240807_pos_phytomls_working.mgf 542 447 139.052 0 0.0 0
581 input_spectra/240807_pos_phytomls_working.mgf 543 2192 160.133 0 0.0 0
582 input_spectra/240807_pos_phytomls_working.mgf 544 707 167.056 1 0.0 0
583 input_spectra/240807_pos_phytomls_working.mgf 545 727 355.087 1 0.0 0
584 input_spectra/240807_pos_phytomls_working.mgf 546 734 189.038 0 0.0 0
585 input_spectra/240807_pos_phytomls_working.mgf 547 722 333.105 1 0.0 0
586 input_spectra/240807_pos_phytomls_working.mgf 548 1936 291.086 1 0.0 0
587 input_spectra/240807_pos_phytomls_working.mgf 549 1954 273.075 1 0.0 0
588 input_spectra/240807_pos_phytomls_working.mgf 550 1952 603.147 1 0.0 0
589 input_spectra/240807_pos_phytomls_working.mgf 551 496 298.115 1 0.0 0
590 input_spectra/240807_pos_phytomls_working.mgf 552 1912 423.092 1 0.0 0
591 input_spectra/240807_pos_phytomls_working.mgf 553 1916 445.074 1 0.0 0
592 input_spectra/240807_pos_phytomls_working.mgf 554 426 138.055 1 0.0 0
593 input_spectra/240807_pos_phytomls_working.mgf 555 436 297.085 1 0.0 0
594 input_spectra/240807_pos_phytomls_working.mgf 556 431 160.037 0 0.0 0
595 input_spectra/240807_pos_phytomls_working.mgf 557 8707 102.034 0 0.0 0
596 input_spectra/240807_pos_phytomls_working.mgf 558 437 275.103 1 0.0 0
597 input_spectra/240807_pos_phytomls_working.mgf 559 4254 243.099 1 0.0 0
598 input_spectra/240807_pos_phytomls_working.mgf 560 1113 115.038 0 0.0 0
599 input_spectra/240807_pos_phytomls_working.mgf 561 1782 155.034 0 0.0 0
600 input_spectra/240807_pos_phytomls_working.mgf 562 2583 143.106 0 0.0 0
601 input_spectra/240807_pos_phytomls_working.mgf 563 8652 151.037 1 0.0 0
602 input_spectra/240807_pos_phytomls_working.mgf 564 1528 210.075 0 0.0 0
603 input_spectra/240807_pos_phytomls_working.mgf 565 1522 211.083 1 0.0 0
604 input_spectra/240807_pos_phytomls_working.mgf 566 477 245.077 1 0.0 0
605 input_spectra/240807_pos_phytomls_working.mgf 567 493 227.066 0 0.0 0
606 input_spectra/240807_pos_phytomls_working.mgf 568 491 511.128 1 0.0 0
607 input_spectra/240807_pos_phytomls_working.mgf 569 479 267.059 1 0.0 0
608 input_spectra/240807_pos_phytomls_working.mgf 570 481 209.056 1 0.0 0
609 input_spectra/240807_pos_phytomls_working.mgf 571 494 283.033 0 0.0 0
610 input_spectra/240807_pos_phytomls_working.mgf 572 592 373.112 1 0.0 0
611 input_spectra/240807_pos_phytomls_working.mgf 573 583 413.105 1 0.0 0
612 input_spectra/240807_pos_phytomls_working.mgf 574 593 429.079 1 0.0 0
613 input_spectra/240807_pos_phytomls_working.mgf 575 431 667.229 1 0.0 0
614 input_spectra/240807_pos_phytomls_working.mgf 576 433 649.218 1 0.0 0
615 input_spectra/240807_pos_phytomls_working.mgf 577 432 689.211 1 0.0 0
616 input_spectra/240807_pos_phytomls_working.mgf 578 5204 255.157 1 0.0 0
617 input_spectra/240807_pos_phytomls_working.mgf 579 431 122.027 0 0.0 0
618 input_spectra/240807_pos_phytomls_working.mgf 580 809 124.076 1 0.0 0
619 input_spectra/240807_pos_phytomls_working.mgf 581 492 168.102 1 0.0 0
620 input_spectra/240807_pos_phytomls_working.mgf 582 491 150.091 1 0.0 0
621 input_spectra/240807_pos_phytomls_working.mgf 583 334 188.176 1 0.0 0
622 input_spectra/240807_pos_phytomls_working.mgf 584 438 411.075 1 0.0 0
623 input_spectra/240807_pos_phytomls_working.mgf 585 429 217.032 1 0.0 0
624 input_spectra/240807_pos_phytomls_working.mgf 586 2823 196.074 1 0.0 0
625 input_spectra/240807_pos_phytomls_working.mgf 587 452 201.984 0 0.0 0
626 input_spectra/240807_pos_phytomls_working.mgf 588 462 254.088 1 0.0 0
627 input_spectra/240807_pos_phytomls_working.mgf 589 478 529.151 1 0.0 0
628 input_spectra/240807_pos_phytomls_working.mgf 590 467 276.07 0 0.0 0
629 input_spectra/240807_pos_phytomls_working.mgf 591 442 218.067 0 0.0 0
630 input_spectra/240807_pos_phytomls_working.mgf 592 472 507.169 1 0.0 0
631 input_spectra/240807_pos_phytomls_working.mgf 593 536 259.104 0 0.0 0
632 input_spectra/240807_pos_phytomls_working.mgf 594 568 539.182 1 0.0 0
633 input_spectra/240807_pos_phytomls_working.mgf 595 562 281.086 1 0.0 0
634 input_spectra/240807_pos_phytomls_working.mgf 596 566 517.2 1 0.0 0
635 input_spectra/240807_pos_phytomls_working.mgf 597 5096 823.411 1 0.0 0
636 input_spectra/240807_pos_phytomls_working.mgf 598 5086 845.393 1 0.0 0
637 input_spectra/240807_pos_phytomls_working.mgf 599 2661 183.065 1 0.0 0
638 input_spectra/240807_pos_phytomls_working.mgf 600 2602 165.054 1 0.0 0
639 input_spectra/240807_pos_phytomls_working.mgf 601 2617 387.105 1 0.0 0
640 input_spectra/240807_pos_phytomls_working.mgf 602 2606 205.047 0 0.0 0
641 input_spectra/240807_pos_phytomls_working.mgf 603 1763 190.111 0 0.0 0
642 input_spectra/240807_pos_phytomls_working.mgf 604 1771 191.118 1 0.0 0
643 input_spectra/240807_pos_phytomls_working.mgf 605 3924 403.21 1 0.0 0
644 input_spectra/240807_pos_phytomls_working.mgf 606 1756 381.229 1 0.0 0
645 input_spectra/240807_pos_phytomls_working.mgf 607 1461 341.087 1 0.0 0
646 input_spectra/240807_pos_phytomls_working.mgf 608 1489 703.148 1 0.0 0
647 input_spectra/240807_pos_phytomls_working.mgf 609 1441 363.069 1 0.0 0
648 input_spectra/240807_pos_phytomls_working.mgf 610 1444 681.166 1 0.0 0
649 input_spectra/240807_pos_phytomls_working.mgf 611 3388 419.134 1 0.0 0
650 input_spectra/240807_pos_phytomls_working.mgf 612 3407 401.123 1 0.0 0
651 input_spectra/240807_pos_phytomls_working.mgf 613 3403 859.242 1 0.0 0
652 input_spectra/240807_pos_phytomls_working.mgf 614 3402 441.116 1 0.0 0
653 input_spectra/240807_pos_phytomls_working.mgf 615 3412 457.09 1 0.0 0
654 input_spectra/240807_pos_phytomls_working.mgf 616 2511 465.103 1 0.0 0
655 input_spectra/240807_pos_phytomls_working.mgf 617 2513 487.085 1 0.0 0
656 input_spectra/240807_pos_phytomls_working.mgf 618 4261 187.039 1 0.0 0
657 input_spectra/240807_pos_phytomls_working.mgf 619 5602 395.053 1 0.0 0
658 input_spectra/240807_pos_phytomls_working.mgf 620 5528 373.071 1 0.0 0
659 input_spectra/240807_pos_phytomls_working.mgf 621 5609 411.027 1 0.0 0
660 input_spectra/240807_pos_phytomls_working.mgf 622 3607 173.096 0 0.0 0
661 input_spectra/240807_pos_phytomls_working.mgf 623 4003 268.037 0 0.0 0
662 input_spectra/240807_pos_phytomls_working.mgf 624 3996 269.044 1 0.0 0
663 input_spectra/240807_pos_phytomls_working.mgf 625 4013 559.064 1 0.0 0
664 input_spectra/240807_pos_phytomls_working.mgf 626 4017 291.026 1 0.0 0
665 input_spectra/240807_pos_phytomls_working.mgf 627 3606 303.159 1 0.0 0
666 input_spectra/240807_pos_phytomls_working.mgf 628 3584 285.148 1 0.0 0
667 input_spectra/240807_pos_phytomls_working.mgf 629 3598 627.293 1 0.0 0
668 input_spectra/240807_pos_phytomls_working.mgf 630 3597 325.141 1 0.0 0
669 input_spectra/240807_pos_phytomls_working.mgf 631 3602 267.138 1 0.0 0
670 input_spectra/240807_pos_phytomls_working.mgf 632 3591 605.311 1 0.0 0
671 input_spectra/240807_pos_phytomls_working.mgf 633 3526 336.123 1 0.0 0
672 input_spectra/240807_pos_phytomls_working.mgf 634 4959 301.109 1 0.0 0
673 input_spectra/240807_pos_phytomls_working.mgf 635 2951 433.113 1 0.0 0
674 input_spectra/240807_pos_phytomls_working.mgf 636 2967 887.201 1 0.0 0
675 input_spectra/240807_pos_phytomls_working.mgf 637 2977 455.095 1 0.0 0
676 input_spectra/240807_pos_phytomls_working.mgf 638 2968 865.219 1 0.0 0
677 input_spectra/240807_pos_phytomls_working.mgf 639 4531 539.097 1 0.0 0
678 input_spectra/240807_pos_phytomls_working.mgf 640 3926 959.521 1 0.0 0
679 input_spectra/240807_pos_phytomls_working.mgf 641 3927 981.503 1 0.0 0
680 input_spectra/240807_pos_phytomls_working.mgf 642 4378 189.079 0 0.0 0
681 input_spectra/240807_pos_phytomls_working.mgf 643 4416 190.086 1 0.0 0
682 input_spectra/240807_pos_phytomls_working.mgf 644 2197 194.081 1 0.0 0
683 input_spectra/240807_pos_phytomls_working.mgf 645 2212 176.07 1 0.0 0
684 input_spectra/240807_pos_phytomls_working.mgf 646 5357 409.137 0 0.0 0
685 input_spectra/240807_pos_phytomls_working.mgf 647 2206 216.063 1 0.0 0
686 input_spectra/240807_pos_phytomls_working.mgf 648 2216 387.155 1 0.0 0
687 input_spectra/240807_pos_phytomls_working.mgf 649 2217 232.037 1 0.0 0
688 input_spectra/240807_pos_phytomls_working.mgf 650 2001 198.053 0 0.0 0
689 input_spectra/240807_pos_phytomls_working.mgf 651 1997 199.06 0 0.0 0
690 input_spectra/240807_pos_phytomls_working.mgf 652 2761 163.039 1 0.0 0
691 input_spectra/240807_pos_phytomls_working.mgf 653 2823 208.097 0 0.0 0
692 input_spectra/240807_pos_phytomls_working.mgf 654 4416 190.086 1 0.0 0
693 input_spectra/240807_pos_phytomls_working.mgf 655 2832 230.079 1 0.0 0
694 input_spectra/240807_pos_phytomls_working.mgf 656 2858 415.186 1 0.0 0
695 input_spectra/240807_pos_phytomls_working.mgf 657 2838 246.053 1 0.0 0
696 input_spectra/240807_pos_phytomls_working.mgf 658 2601 224.068 0 0.0 0
697 input_spectra/240807_pos_phytomls_working.mgf 659 2606 225.076 1 0.0 0
698 input_spectra/240807_pos_phytomls_working.mgf 660 2597 207.065 1 0.0 0
699 input_spectra/240807_pos_phytomls_working.mgf 661 2548 471.126 1 0.0 0
700 input_spectra/240807_pos_phytomls_working.mgf 662 2527 449.144 1 0.0 0
701 input_spectra/240807_pos_phytomls_working.mgf 663 4188 274.084 1 0.0 0
702 input_spectra/240807_pos_phytomls_working.mgf 664 3131 275.091 1 0.0 0
703 input_spectra/240807_pos_phytomls_working.mgf 665 3248 302.043 0 0.0 0
704 input_spectra/240807_pos_phytomls_working.mgf 666 3229 303.05 1 0.0 0
705 input_spectra/240807_pos_phytomls_working.mgf 667 3366 332.092 1 0.0 0
706 input_spectra/240807_pos_phytomls_working.mgf 668 3323 665.191 1 0.0 0
707 input_spectra/240807_pos_phytomls_working.mgf 669 5641 373.128 1 0.0 0
708 input_spectra/240807_pos_phytomls_working.mgf 670 6173 355.117 1 0.0 0
709 input_spectra/240807_pos_phytomls_working.mgf 671 5651 767.231 1 0.0 0
710 input_spectra/240807_pos_phytomls_working.mgf 672 5646 395.11 1 0.0 0
711 input_spectra/240807_pos_phytomls_working.mgf 673 5994 337.107 1 0.0 0
712 input_spectra/240807_pos_phytomls_working.mgf 674 5653 411.084 1 0.0 0
713 input_spectra/240807_pos_phytomls_working.mgf 675 5662 783.205 1 0.0 0
714 input_spectra/240807_pos_phytomls_working.mgf 676 5689 436.137 0 0.0 0
715 input_spectra/240807_pos_phytomls_working.mgf 677 3138 437.144 1 0.0 0
716 input_spectra/240807_pos_phytomls_working.mgf 678 3133 459.126 1 0.0 0
717 input_spectra/240807_pos_phytomls_working.mgf 679 3148 475.1 1 0.0 0
718 input_spectra/240807_pos_phytomls_working.mgf 680 2604 446.121 0 0.0 0
719 input_spectra/240807_pos_phytomls_working.mgf 681 2577 447.129 1 0.0 0
720 input_spectra/240807_pos_phytomls_working.mgf 682 4837 429.117 1 0.0 0
721 input_spectra/240807_pos_phytomls_working.mgf 683 2596 915.232 1 0.0 0
722 input_spectra/240807_pos_phytomls_working.mgf 684 2582 469.111 1 0.0 0
723 input_spectra/240807_pos_phytomls_working.mgf 685 2599 893.25 1 0.0 0
724 input_spectra/240807_pos_phytomls_working.mgf 686 2589 485.084 1 0.0 0
725 input_spectra/240807_pos_phytomls_working.mgf 687 2607 931.206 1 0.0 0
726 input_spectra/240807_pos_phytomls_working.mgf 688 4647 268.074 0 0.0 0
727 input_spectra/240807_pos_phytomls_working.mgf 689 4676 269.081 1 0.0 0
728 input_spectra/240807_pos_phytomls_working.mgf 690 4637 559.136 1 0.0 0
729 input_spectra/240807_pos_phytomls_working.mgf 691 4681 291.063 1 0.0 0
730 input_spectra/240807_pos_phytomls_working.mgf 692 4659 307.037 1 0.0 0
731 input_spectra/240807_pos_phytomls_working.mgf 693 1606 291.086 1 0.0 0
732 input_spectra/240807_pos_phytomls_working.mgf 694 3387 255.065 1 0.0 0
733 input_spectra/240807_pos_phytomls_working.mgf 695 4818 413.329 0 0.0 0
734 input_spectra/240807_pos_phytomls_working.mgf 696 4846 414.337 1 0.0 0
735 input_spectra/240807_pos_phytomls_working.mgf 697 6031 396.326 1 0.0 0
736 input_spectra/240807_pos_phytomls_working.mgf 698 3702 446.121 1 0.0 0
737 input_spectra/240807_pos_phytomls_working.mgf 699 3716 447.129 1 0.0 0
738 input_spectra/240807_pos_phytomls_working.mgf 700 3707 915.232 1 0.0 0
739 input_spectra/240807_pos_phytomls_working.mgf 701 3706 469.111 1 0.0 0
740 input_spectra/240807_pos_phytomls_working.mgf 702 3709 485.084 1 0.0 0
741 input_spectra/240807_pos_phytomls_working.mgf 703 5304 515.228 1 0.0 0
742 input_spectra/240807_pos_phytomls_working.mgf 704 5342 497.216 1 0.0 0
743 input_spectra/240807_pos_phytomls_working.mgf 705 5326 537.209 1 0.0 0
744 input_spectra/240807_pos_phytomls_working.mgf 706 5334 553.183 1 0.0 0
745 input_spectra/240807_pos_phytomls_working.mgf 707 5542 559.327 1 0.0 0
746 input_spectra/240807_pos_phytomls_working.mgf 708 5537 581.308 1 0.0 0
747 input_spectra/240807_pos_phytomls_working.mgf 709 5538 597.282 1 0.0 0
748 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 0 557 245.063 1 0.0 0
749 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 1 1097 259.079 1 0.0 0
750 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 2 586 270.118 1 0.0 0
751 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 3 656 286.092 1 0.0 0
752 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 4 720 300.071 1 0.0 0
753 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 5 2601 302.123 1 0.0 0
754 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 6 1177 310.092 1 0.0 0
755 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 7 1576 310.092 1 0.0 0
756 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 8 1926 316.103 1 0.0 0
757 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 9 3409 321.097 0 0.0 0
758 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 10 686 328.103 1 0.0 0
759 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 11 596 330.118 1 0.0 0
760 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 12 461 330.118 1 0.0 0
761 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 13 1156 332.134 1 0.0 0
762 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 14 1729 337.053 1 0.0 0
763 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 15 1618 339.071 1 0.0 0
764 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 16 385 339.155 1 0.0 0
765 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 17 3746 344.17 1 0.0 0
766 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 18 1093 348.083 1 0.0 0
767 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 19 663 348.093 1 0.0 0
768 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 20 1096 348.129 1 0.0 0
769 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 21 1316 348.129 1 0.0 0
770 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 22 1946 353.087 1 0.0 0
771 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 23 446 353.134 1 0.0 0
772 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 24 431 353.134 1 0.0 0
773 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 25 452 353.134 1 0.0 0
774 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 26 1107 354.118 1 0.0 0
775 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 27 1489 357.082 1 0.0 0
776 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 28 1227 359.097 1 0.0 0
777 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 29 3806 364.139 1 0.0 0
778 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 30 396 369.129 1 0.0 0
779 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 31 451 369.129 1 0.0 0
780 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 32 2064 371.097 1 0.0 0
781 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 33 2116 374.108 1 0.0 0
782 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 34 2341 374.108 1 0.0 0
783 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 35 1556 376.124 1 0.0 0
784 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 36 4834 377.101 1 0.0 0
785 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 37 1584 388.124 1 0.0 0
786 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 38 2162 390.135 1 0.0 0
787 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 39 1706 390.139 1 0.0 0
788 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 40 2729 394.15 1 0.0 0
789 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 41 1418 395.145 1 0.0 0
790 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 42 5386 400.196 1 0.0 0
791 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 43 3395 402.139 1 0.0 0
792 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 44 2251 405.082 1 0.0 0
793 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 45 2214 405.118 1 0.0 0
794 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 46 2563 405.118 1 0.0 0
795 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 47 2697 405.118 1 0.0 0
796 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 48 2759 405.118 1 0.0 0
797 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 49 4336 406.126 1 0.0 0
798 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 50 3931 416.155 1 0.0 0
799 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 51 3124 419.134 1 0.0 0
800 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 52 3416 422.181 1 0.0 0
801 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 53 2026 431.097 1 0.0 0
802 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 54 2316 431.097 1 0.0 0
803 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 55 4001 431.097 1 0.0 0
804 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 56 3634 432.202 1 0.0 0
805 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 57 3766 436.196 1 0.0 0
806 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 58 2747 447.092 1 0.0 0
807 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 59 2761 447.092 1 0.0 0
808 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 60 2978 447.092 1 0.0 0
809 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 61 3081 447.092 1 0.0 0
810 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 62 3511 447.092 1 0.0 0
811 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 63 4184 447.201 1 0.0 0
812 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 64 4018 448.209 1 0.0 0
813 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 65 3001 449.108 1 0.0 0
814 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 66 3107 449.108 1 0.0 0
815 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 67 3793 449.217 1 0.0 0
816 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 68 4065 450.139 1 0.0 0
817 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 69 1496 454.15 1 0.0 0
818 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 70 4124 461.108 1 0.0 0
819 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 71 3601 462.113 0 0.0 0
820 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 72 2721 463.087 1 0.0 0
821 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 73 2727 463.087 1 0.0 0
822 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 74 2903 463.087 1 0.0 0
823 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 75 3167 465.212 1 0.0 0
824 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 76 3558 465.212 1 0.0 0
825 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 77 4489 471.222 1 0.0 0
826 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 78 5750 472.217 1 0.0 0
827 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 79 5611 472.218 1 0.0 0
828 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 80 4021 475.233 1 0.0 0
829 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 81 4248 475.269 1 0.0 0
830 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 82 3257 477.103 1 0.0 0
831 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 83 3426 477.103 1 0.0 0
832 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 84 2288 479.082 1 0.0 0
833 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 85 2618 479.082 1 0.0 0
834 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 86 2956 479.118 1 0.0 0
835 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 87 3017 479.118 1 0.0 0
836 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 88 3366 479.118 1 0.0 0
837 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 89 3194 480.223 1 0.0 0
838 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 90 4786 486.972 1 0.0 0
839 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 91 2998 495.077 1 0.0 0
840 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 92 4413 501.248 1 0.0 0
841 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 93 4308 507.259 1 0.0 0
842 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 94 1748 511.054 1 0.0 0
843 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 95 5476 512.227 1 0.0 0
844 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 96 5586 512.285 1 0.0 0
845 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 97 4826 512.285 1 0.0 0
846 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 98 5460 512.322 1 0.0 0
847 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 99 5523 514.338 1 0.0 0
848 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 100 2571 527.049 1 0.0 0
849 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 101 2652 527.049 1 0.0 0
850 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 102 3206 539.249 1 0.0 0
851 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 103 4026 545.165 1 0.0 0
852 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 104 5826 553.337 1 0.0 0
853 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 105 5952 553.337 1 0.0 0
854 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 106 5608 569.332 1 0.0 0
855 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 107 5627 569.332 1 0.0 0
856 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 108 5697 569.332 1 0.0 0
857 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 109 6426 577.373 1 0.0 0
858 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 110 4408 585.327 1 0.0 0
859 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 111 4346 585.327 1 0.0 0
860 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 112 4306 586.358 1 0.0 0
861 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 113 2696 598.213 1 0.0 0
862 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 114 3876 602.353 1 0.0 0
863 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 115 1527 620.128 1 0.0 0
864 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 116 4558 626.353 1 0.0 0
865 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 117 5063 626.354 1 0.0 0
866 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 118 5108 626.354 1 0.0 0
867 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 119 5996 647.379 1 0.0 0
868 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 120 6023 647.379 1 0.0 0
869 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 121 6316 661.395 1 0.0 0
870 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 122 3228 827.829 1 0.0 0
871 input_spectra/240820_posGlcA_standards_single_adduct_v2.mgf 123 3482 953.726 1 0.0 0
nf_output/clustering/featuretable_reformatted_spectrumcount.csv 0000644 0000000 0000000 00000045300 14701257431 024533 0 ustar root root row ID,row m/z,row retention time,240807_pos_gutmls_working.mgf Peak area,240807_pos_phytomls_working.mgf Peak area,240820_posGlcA_standards_single_adduct_v2.mgf Peak area
1,163.075,0.0,1,0,0
2,391.284,0.0,1,0,0
3,413.266,0.0,1,0,0
4,429.24,0.0,1,0,0
5,198.075,0.0,1,0,0
6,199.083,0.0,1,0,0
7,229.093,0.0,1,0,0
8,295.117,0.0,1,0,0
9,299.125,0.0,1,0,0
10,180.99,0.0,1,0,0
11,297.082,0.0,1,0,0
12,127.039,0.0,1,0,0
13,149.059,0.0,1,0,0
14,176.08,0.0,1,0,0
15,289.154,0.0,1,0,0
16,104.071,0.0,1,0,0
17,118.086,0.0,1,0,0
18,129.066,0.0,1,0,0
19,184.985,0.0,1,0,0
20,186.983,0.0,1,0,0
21,184.985,0.0,1,0,0
22,152.047,0.0,1,0,0
23,165.065,0.0,1,0,0
24,181.071,0.0,1,0,0
25,539.16,0.0,1,0,0
26,336.053,0.0,1,0,0
27,450.321,0.0,1,0,0
28,255.157,0.0,1,0,0
29,171.026,0.0,1,0,0
30,152.047,0.0,1,0,0
31,167.056,0.0,1,0,0
32,355.087,0.0,1,0,0
33,189.038,0.0,1,0,0
34,205.012,0.0,1,0,0
35,167.07,0.0,1,0,0
36,149.059,0.0,1,0,0
37,231.122,0.0,1,0,0
38,489.357,0.0,0,1,0
39,471.346,0.0,0,1,0
40,511.339,0.0,0,1,0
41,453.336,0.0,0,1,0
42,197.154,0.0,0,1,0
43,205.06,0.0,0,1,0
44,206.067,0.0,0,1,0
45,433.108,0.0,0,1,0
46,228.049,0.0,0,1,0
47,411.126,0.0,0,1,0
48,244.023,0.0,0,1,0
49,270.053,0.0,0,1,0
50,271.06,0.0,0,1,0
51,563.095,0.0,0,1,0
52,293.042,0.0,0,1,0
53,273.076,0.0,0,1,0
54,255.065,0.0,0,1,0
55,291.086,0.0,0,1,0
56,273.075,0.0,0,1,0
57,255.065,0.0,0,1,0
58,307.081,0.0,0,1,0
59,289.07,0.0,0,1,0
60,635.137,0.0,0,1,0
61,271.06,0.0,0,1,0
62,394.142,0.0,0,1,0
63,395.149,0.0,0,1,0
64,811.273,0.0,0,1,0
65,417.131,0.0,0,1,0
66,789.291,0.0,0,1,0
67,433.105,0.0,0,1,0
68,443.097,0.0,0,1,0
69,581.186,0.0,0,1,0
70,603.168,0.0,0,1,0
71,619.142,0.0,0,1,0
72,144.102,0.0,0,1,0
73,309.178,0.0,0,1,0
74,166.084,0.0,0,1,0
75,287.197,0.0,0,1,0
76,169.086,0.0,0,1,0
77,359.147,0.0,0,1,0
78,133.065,0.0,0,1,0
79,206.044,0.0,0,1,0
80,205.195,0.0,0,1,0
81,445.404,0.0,0,1,0
82,265.143,0.0,0,1,0
83,247.132,0.0,0,1,0
84,551.262,0.0,0,1,0
85,287.125,0.0,0,1,0
86,229.122,0.0,0,1,0
87,529.28,0.0,0,1,0
88,303.099,0.0,0,1,0
89,567.235,0.0,0,1,0
90,324.136,0.0,0,1,0
91,325.143,0.0,0,1,0
92,358.142,0.0,0,1,0
93,359.149,0.0,0,1,0
94,341.138,0.0,0,1,0
95,381.131,0.0,0,1,0
96,397.105,0.0,0,1,0
97,459.092,0.0,0,1,0
98,519.201,0.0,0,1,0
99,501.19,0.0,0,1,0
100,197.154,0.0,0,1,0
101,130.065,0.0,0,1,0
102,175.123,0.0,0,1,0
103,387.195,0.0,0,1,0
104,245.081,0.0,0,1,0
105,265.05,0.0,0,1,0
106,156.069,0.0,0,1,0
107,313.145,0.0,0,1,0
108,164.02,0.0,0,1,0
109,186.002,0.0,0,1,0
110,198.141,0.0,0,1,0
111,435.245,0.0,0,1,0
112,203.095,0.0,0,1,0
113,204.102,0.0,0,1,0
114,186.091,0.0,0,1,0
115,254.058,0.0,0,1,0
116,255.065,0.0,0,1,0
117,487.341,0.0,0,1,0
118,527.334,0.0,0,1,0
119,469.331,0.0,0,1,0
120,516.127,0.0,0,1,0
121,517.134,0.0,0,1,0
122,499.123,0.0,0,1,0
123,539.116,0.0,0,1,0
124,121.065,0.0,0,1,0
125,103.054,0.0,0,1,0
126,163.038,0.0,0,1,0
127,227.177,0.0,0,1,0
128,216.042,0.0,0,1,0
129,217.05,0.0,0,1,0
130,433.092,0.0,0,1,0
131,271.06,0.0,0,1,0
132,290.175,0.0,0,1,0
133,543.321,0.0,0,1,0
134,327.147,0.0,0,1,0
135,328.154,0.0,0,1,0
136,410.173,0.0,0,1,0
137,411.18,0.0,0,1,0
138,446.085,0.0,0,1,0
139,447.092,0.0,0,1,0
140,915.159,0.0,0,1,0
141,469.074,0.0,0,1,0
142,466.148,0.0,0,1,0
143,449.144,0.0,0,1,0
144,955.284,0.0,0,1,0
145,489.137,0.0,0,1,0
146,431.134,0.0,0,1,0
147,505.111,0.0,0,1,0
148,135.08,0.0,0,1,0
149,184.986,0.0,0,1,0
150,153.127,0.0,0,1,0
151,163.075,0.0,0,1,0
152,284.068,0.0,0,1,0
153,285.076,0.0,0,1,0
154,591.126,0.0,0,1,0
155,307.058,0.0,0,1,0
156,306.206,0.0,0,1,0
157,633.387,0.0,0,1,0
158,328.188,0.0,0,1,0
159,611.405,0.0,0,1,0
160,344.162,0.0,0,1,0
161,327.107,0.0,0,1,0
162,675.19,0.0,0,1,0
163,354.095,0.0,0,1,0
164,355.102,0.0,0,1,0
165,731.179,0.0,0,1,0
166,377.084,0.0,0,1,0
167,372.157,0.0,0,1,0
168,373.165,0.0,0,1,0
169,355.153,0.0,0,1,0
170,767.304,0.0,0,1,0
171,395.147,0.0,0,1,0
172,337.143,0.0,0,1,0
173,411.12,0.0,0,1,0
174,657.07,0.0,0,1,0
175,147.044,0.0,0,1,0
176,171.138,0.0,0,1,0
177,153.127,0.0,0,1,0
178,341.269,0.0,0,1,0
179,219.174,0.0,0,1,0
180,254.058,0.0,0,1,0
181,255.065,0.0,0,1,0
182,531.105,0.0,0,1,0
183,277.047,0.0,0,1,0
184,293.021,0.0,0,1,0
185,308.222,0.0,0,1,0
186,637.419,0.0,0,1,0
187,330.204,0.0,0,1,0
188,615.437,0.0,0,1,0
189,354.095,0.0,0,1,0
190,355.102,0.0,0,1,0
191,377.084,0.0,0,1,0
192,368.126,0.0,0,1,0
193,369.133,0.0,0,1,0
194,759.241,0.0,0,1,0
195,391.115,0.0,0,1,0
196,407.089,0.0,0,1,0
197,417.118,0.0,0,1,0
198,855.211,0.0,0,1,0
199,439.1,0.0,0,1,0
200,381.097,0.0,0,1,0
201,833.229,0.0,0,1,0
202,455.074,0.0,0,1,0
203,187.993,0.0,0,1,0
204,222.068,0.0,0,1,0
205,223.075,0.0,0,1,0
206,245.057,0.0,0,1,0
207,445.143,0.0,0,1,0
208,233.154,0.0,0,1,0
209,215.142,0.0,0,1,0
210,271.06,0.0,0,1,0
211,295.129,0.0,0,1,0
212,317.111,0.0,0,1,0
213,589.25,0.0,0,1,0
214,333.085,0.0,0,1,0
215,300.063,0.0,0,1,0
216,301.071,0.0,0,1,0
217,623.116,0.0,0,1,0
218,323.053,0.0,0,1,0
219,415.321,0.0,0,1,0
220,397.31,0.0,0,1,0
221,379.3,0.0,0,1,0
222,517.316,0.0,0,1,0
223,499.305,0.0,0,1,0
224,539.298,0.0,0,1,0
225,481.295,0.0,0,1,0
226,555.272,0.0,0,1,0
227,147.068,0.0,0,1,0
228,130.065,0.0,0,1,0
229,137.059,0.0,0,1,0
230,165.055,0.0,0,1,0
231,147.044,0.0,0,1,0
232,214.111,0.0,0,1,0
233,215.118,0.0,0,1,0
234,271.096,0.0,0,1,0
235,563.168,0.0,0,1,0
236,293.078,0.0,0,1,0
237,309.052,0.0,0,1,0
238,579.142,0.0,0,1,0
239,294.183,0.0,0,1,0
240,277.179,0.0,0,1,0
241,317.172,0.0,0,1,0
242,259.169,0.0,0,1,0
243,333.146,0.0,0,1,0
244,471.347,0.0,0,1,0
245,453.336,0.0,0,1,0
246,963.668,0.0,0,1,0
247,493.329,0.0,0,1,0
248,941.687,0.0,0,1,0
249,610.19,0.0,0,1,0
250,611.197,0.0,0,1,0
251,593.186,0.0,0,1,0
252,633.179,0.0,0,1,0
253,649.153,0.0,0,1,0
254,163.075,0.0,0,1,0
255,367.094,0.0,0,1,0
256,345.112,0.0,0,1,0
257,383.068,0.0,0,1,0
258,257.081,0.0,0,1,0
259,290.09,0.0,0,1,0
260,291.098,0.0,0,1,0
261,273.086,0.0,0,1,0
262,603.17,0.0,0,1,0
263,313.079,0.0,0,1,0
264,581.188,0.0,0,1,0
265,329.053,0.0,0,1,0
266,619.144,0.0,0,1,0
267,302.079,0.0,0,1,0
268,303.086,0.0,0,1,0
269,371.149,0.0,0,1,0
270,393.131,0.0,0,1,0
271,448.101,0.0,0,1,0
272,449.108,0.0,0,1,0
273,897.208,0.0,0,1,0
274,471.201,0.0,0,1,0
275,493.183,0.0,0,1,0
276,957.505,0.0,0,1,0
277,997.498,0.0,0,1,0
278,149.107,0.0,0,1,0
279,152.047,0.0,0,1,0
280,153.055,0.0,0,1,0
281,179.107,0.0,0,1,0
282,161.096,0.0,0,1,0
283,225.149,0.0,0,1,0
284,270.053,0.0,0,1,0
285,271.06,0.0,0,1,0
286,286.048,0.0,0,1,0
287,287.055,0.0,0,1,0
288,319.045,0.0,0,1,0
289,354.095,0.0,0,1,0
290,355.102,0.0,0,1,0
291,377.084,0.0,0,1,0
292,403.139,0.0,0,1,0
293,827.252,0.0,0,1,0
294,425.121,0.0,0,1,0
295,441.095,0.0,0,1,0
296,843.226,0.0,0,1,0
297,457.368,0.0,0,1,0
298,439.357,0.0,0,1,0
299,541.192,0.0,0,1,0
300,523.18,0.0,0,1,0
301,563.174,0.0,0,1,0
302,579.147,0.0,0,1,0
303,127.039,0.0,0,1,0
304,300.29,0.0,0,1,0
305,282.279,0.0,0,1,0
306,322.272,0.0,0,1,0
307,167.034,0.0,0,1,0
308,149.023,0.0,0,1,0
309,228.079,0.0,0,1,0
310,229.086,0.0,0,1,0
311,285.137,0.0,0,1,0
312,286.144,0.0,0,1,0
313,593.262,0.0,0,1,0
314,308.126,0.0,0,1,0
315,571.28,0.0,0,1,0
316,324.1,0.0,0,1,0
317,325.191,0.0,0,1,0
318,649.375,0.0,0,1,0
319,417.118,0.0,0,1,0
320,855.211,0.0,0,1,0
321,439.1,0.0,0,1,0
322,833.229,0.0,0,1,0
323,455.074,0.0,0,1,0
324,449.108,0.0,0,1,0
325,919.19,0.0,0,1,0
326,471.09,0.0,0,1,0
327,487.064,0.0,0,1,0
328,479.082,0.0,0,1,0
329,611.161,0.0,0,1,0
330,633.143,0.0,0,1,0
331,273.258,0.0,0,1,0
332,154.086,0.0,0,1,0
333,136.075,0.0,0,1,0
334,192.042,0.0,0,1,0
335,178.035,0.0,0,1,0
336,377.046,0.0,0,1,0
337,200.017,0.0,0,1,0
338,355.064,0.0,0,1,0
339,215.991,0.0,0,1,0
340,192.042,0.0,0,1,0
341,193.05,0.0,0,1,0
342,215.031,0.0,0,1,0
343,206.058,0.0,0,1,0
344,207.065,0.0,0,1,0
345,229.047,0.0,0,1,0
346,205.195,0.0,0,1,0
347,273.258,0.0,0,1,0
348,482.121,0.0,0,1,0
349,483.129,0.0,0,1,0
350,505.111,0.0,0,1,0
351,564.127,0.0,0,1,0
352,565.134,0.0,0,1,0
353,547.123,0.0,0,1,0
354,587.116,0.0,0,1,0
355,687.286,0.0,0,1,0
356,709.268,0.0,0,1,0
357,725.242,0.0,0,1,0
358,162.032,0.0,0,1,0
359,163.039,0.0,0,1,0
360,227.177,0.0,0,1,0
361,273.076,0.0,0,1,0
362,285.221,0.0,0,1,0
363,286.048,0.0,0,1,0
364,287.055,0.0,0,1,0
365,409.149,0.0,0,1,0
366,839.273,0.0,0,1,0
367,431.131,0.0,0,1,0
368,447.105,0.0,0,1,0
369,425.144,0.0,0,1,0
370,871.263,0.0,0,1,0
371,447.126,0.0,0,1,0
372,441.139,0.0,0,1,0
373,903.253,0.0,0,1,0
374,463.121,0.0,0,1,0
375,479.095,0.0,0,1,0
376,597.181,0.0,0,1,0
377,619.163,0.0,0,1,0
378,635.137,0.0,0,1,0
379,295.189,0.0,0,1,0
380,265.118,0.0,0,1,0
381,247.107,0.0,0,1,0
382,551.211,0.0,0,1,0
383,287.1,0.0,0,1,0
384,529.229,0.0,0,1,0
385,303.074,0.0,0,1,0
386,300.063,0.0,0,1,0
387,301.071,0.0,0,1,0
388,302.043,0.0,0,1,0
389,303.05,0.0,0,1,0
390,307.081,0.0,0,1,0
391,271.06,0.0,0,1,0
392,374.1,0.0,0,1,0
393,375.107,0.0,0,1,0
394,771.19,0.0,0,1,0
395,397.089,0.0,0,1,0
396,413.063,0.0,0,1,0
397,787.164,0.0,0,1,0
398,451.284,0.0,0,1,0
399,923.543,0.0,0,1,0
400,473.266,0.0,0,1,0
401,901.561,0.0,0,1,0
402,597.394,0.0,0,1,0
403,610.19,0.0,0,1,0
404,611.197,0.0,0,1,0
405,633.179,0.0,0,1,0
406,625.213,0.0,0,1,0
407,647.195,0.0,0,1,0
408,232.121,0.0,0,1,0
409,233.128,0.0,0,1,0
410,487.232,0.0,0,1,0
411,255.11,0.0,0,1,0
412,465.25,0.0,0,1,0
413,271.084,0.0,0,1,0
414,255.157,0.0,0,1,0
415,103.038,0.0,0,1,0
416,143.031,0.0,0,1,0
417,138.091,0.0,0,1,0
418,120.08,0.0,0,1,0
419,187.058,0.0,0,1,0
420,178.053,0.0,0,1,0
421,377.081,0.0,0,1,0
422,200.035,0.0,0,1,0
423,355.099,0.0,0,1,0
424,232.118,0.0,0,1,0
425,214.107,0.0,0,1,0
426,485.211,0.0,0,1,0
427,254.1,0.0,0,1,0
428,196.097,0.0,0,1,0
429,463.229,0.0,0,1,0
430,270.074,0.0,0,1,0
431,360.042,0.0,0,1,0
432,156.99,0.0,0,1,0
433,124.039,0.0,0,1,0
434,129.066,0.0,0,1,0
435,139.039,0.0,0,1,0
436,177.016,0.0,0,1,0
437,163.039,0.0,0,1,0
438,238.084,0.0,0,1,0
439,239.091,0.0,0,1,0
440,221.08,0.0,0,1,0
441,104.071,0.0,0,1,0
442,126.053,0.0,0,1,0
443,152.047,0.0,0,1,0
444,156.102,0.0,0,1,0
445,159.04,0.0,0,1,0
446,167.056,0.0,0,1,0
447,189.038,0.0,0,1,0
448,333.105,0.0,0,1,0
449,168.042,0.0,0,1,0
450,375.053,0.0,0,1,0
451,199.021,0.0,0,1,0
452,567.168,0.0,0,1,0
453,295.079,0.0,0,1,0
454,458.166,0.0,0,1,0
455,937.306,0.0,0,1,0
456,480.148,0.0,0,1,0
457,496.122,0.0,0,1,0
458,197.154,0.0,0,1,0
459,279.157,0.0,0,1,0
460,171.026,0.0,0,1,0
461,160.097,0.0,0,1,0
462,341.168,0.0,0,1,0
463,182.079,0.0,0,1,0
464,319.186,0.0,0,1,0
465,357.142,0.0,0,1,0
466,173.021,0.0,0,1,0
467,195.003,0.0,0,1,0
468,345.035,0.0,0,1,0
469,177.098,0.0,0,1,0
470,159.087,0.0,0,1,0
471,199.08,0.0,0,1,0
472,457.17,0.0,0,1,0
473,230.096,0.0,0,1,0
474,481.166,0.0,0,1,0
475,252.078,0.0,0,1,0
476,459.184,0.0,0,1,0
477,253.093,0.0,0,1,0
478,275.075,0.0,0,1,0
479,217.072,0.0,0,1,0
480,163.039,0.0,0,1,0
481,110.037,0.0,0,1,0
482,120.066,0.0,0,1,0
483,102.054,0.0,0,1,0
484,143.034,0.0,0,1,0
485,180.99,0.0,0,1,0
486,154.027,0.0,0,1,0
487,219.048,0.0,0,1,0
488,258.11,0.0,0,1,0
489,537.195,0.0,0,1,0
490,280.092,0.0,0,1,0
491,515.213,0.0,0,1,0
492,375.129,0.0,0,1,0
493,357.117,0.0,0,1,0
494,771.232,0.0,0,1,0
495,397.111,0.0,0,1,0
496,749.25,0.0,0,1,0
497,413.084,0.0,0,1,0
498,457.112,0.0,0,1,0
499,479.094,0.0,0,1,0
500,123.055,0.0,0,1,0
501,245.103,0.0,0,1,0
502,127.039,0.0,0,1,0
503,136.043,0.0,0,1,0
504,102.034,0.0,0,1,0
505,181.026,0.0,0,1,0
506,347.095,0.0,0,1,0
507,185.042,0.0,0,1,0
508,127.039,0.0,0,1,0
509,325.113,0.0,0,1,0
510,175.108,0.0,0,1,0
511,157.097,0.0,0,1,0
512,197.09,0.0,0,1,0
513,203.053,0.0,0,1,0
514,246.137,0.0,0,1,0
515,247.144,0.0,0,1,0
516,515.263,0.0,0,1,0
517,269.126,0.0,0,1,0
518,493.281,0.0,0,1,0
519,285.1,0.0,0,1,0
520,531.237,0.0,0,1,0
521,505.176,0.0,0,1,0
522,487.165,0.0,0,1,0
523,527.158,0.0,0,1,0
524,165.069,0.0,0,1,0
525,187.051,0.0,0,1,0
526,167.07,0.0,0,1,0
527,149.059,0.0,0,1,0
528,180.033,0.0,0,1,0
529,162.021,0.0,0,1,0
530,202.014,0.0,0,1,0
531,183.086,0.0,0,1,0
532,165.075,0.0,0,1,0
533,387.147,0.0,0,1,0
534,205.068,0.0,0,1,0
535,147.065,0.0,0,1,0
536,198.003,0.0,0,1,0
537,209.128,0.0,0,1,0
538,231.11,0.0,0,1,0
539,417.25,0.0,0,1,0
540,259.092,0.0,0,1,0
541,539.16,0.0,0,1,0
542,281.074,0.0,0,1,0
543,517.178,0.0,0,1,0
544,297.048,0.0,0,1,0
545,269.101,0.0,0,1,0
546,595.2,0.0,0,1,0
547,309.094,0.0,0,1,0
548,573.218,0.0,0,1,0
549,325.068,0.0,0,1,0
550,121.064,0.0,0,1,0
551,149.06,0.0,0,1,0
552,193.099,0.0,0,1,0
553,175.108,0.0,0,1,0
554,371.19,0.0,0,1,0
555,197.09,0.0,0,1,0
556,177.102,0.0,0,1,0
557,199.084,0.0,0,1,0
558,353.197,0.0,0,1,0
559,183.051,0.0,0,1,0
560,365.095,0.0,0,1,0
561,433.113,0.0,0,1,0
562,449.108,0.0,0,1,0
563,465.103,0.0,0,1,0
564,951.18,0.0,0,1,0
565,487.085,0.0,0,1,0
566,267.136,0.0,0,1,0
567,159.026,0.0,0,1,0
568,152.047,0.0,0,1,0
569,153.055,0.0,0,1,0
570,180.052,0.0,0,1,0
571,202.034,0.0,0,1,0
572,347.149,0.0,0,1,0
573,329.138,0.0,0,1,0
574,311.128,0.0,0,1,0
575,581.186,0.0,0,1,0
576,603.168,0.0,0,1,0
577,619.142,0.0,0,1,0
578,609.181,0.0,0,1,0
579,631.163,0.0,0,1,0
580,139.052,0.0,0,1,0
581,160.133,0.0,0,1,0
582,167.056,0.0,0,1,0
583,355.087,0.0,0,1,0
584,189.038,0.0,0,1,0
585,333.105,0.0,0,1,0
586,291.086,0.0,0,1,0
587,273.075,0.0,0,1,0
588,603.147,0.0,0,1,0
589,298.115,0.0,0,1,0
590,423.092,0.0,0,1,0
591,445.074,0.0,0,1,0
592,138.055,0.0,0,1,0
593,297.085,0.0,0,1,0
594,160.037,0.0,0,1,0
595,102.034,0.0,0,1,0
596,275.103,0.0,0,1,0
597,243.099,0.0,0,1,0
598,115.038,0.0,0,1,0
599,155.034,0.0,0,1,0
600,143.106,0.0,0,1,0
601,151.037,0.0,0,1,0
602,210.075,0.0,0,1,0
603,211.083,0.0,0,1,0
604,245.077,0.0,0,1,0
605,227.066,0.0,0,1,0
606,511.128,0.0,0,1,0
607,267.059,0.0,0,1,0
608,209.056,0.0,0,1,0
609,283.033,0.0,0,1,0
610,373.112,0.0,0,1,0
611,413.105,0.0,0,1,0
612,429.079,0.0,0,1,0
613,667.229,0.0,0,1,0
614,649.218,0.0,0,1,0
615,689.211,0.0,0,1,0
616,255.157,0.0,0,1,0
617,122.027,0.0,0,1,0
618,124.076,0.0,0,1,0
619,168.102,0.0,0,1,0
620,150.091,0.0,0,1,0
621,188.176,0.0,0,1,0
622,411.075,0.0,0,1,0
623,217.032,0.0,0,1,0
624,196.074,0.0,0,1,0
625,201.984,0.0,0,1,0
626,254.088,0.0,0,1,0
627,529.151,0.0,0,1,0
628,276.07,0.0,0,1,0
629,218.067,0.0,0,1,0
630,507.169,0.0,0,1,0
631,259.104,0.0,0,1,0
632,539.182,0.0,0,1,0
633,281.086,0.0,0,1,0
634,517.2,0.0,0,1,0
635,823.411,0.0,0,1,0
636,845.393,0.0,0,1,0
637,183.065,0.0,0,1,0
638,165.054,0.0,0,1,0
639,387.105,0.0,0,1,0
640,205.047,0.0,0,1,0
641,190.111,0.0,0,1,0
642,191.118,0.0,0,1,0
643,403.21,0.0,0,1,0
644,381.229,0.0,0,1,0
645,341.087,0.0,0,1,0
646,703.148,0.0,0,1,0
647,363.069,0.0,0,1,0
648,681.166,0.0,0,1,0
649,419.134,0.0,0,1,0
650,401.123,0.0,0,1,0
651,859.242,0.0,0,1,0
652,441.116,0.0,0,1,0
653,457.09,0.0,0,1,0
654,465.103,0.0,0,1,0
655,487.085,0.0,0,1,0
656,187.039,0.0,0,1,0
657,395.053,0.0,0,1,0
658,373.071,0.0,0,1,0
659,411.027,0.0,0,1,0
660,173.096,0.0,0,1,0
661,268.037,0.0,0,1,0
662,269.044,0.0,0,1,0
663,559.064,0.0,0,1,0
664,291.026,0.0,0,1,0
665,303.159,0.0,0,1,0
666,285.148,0.0,0,1,0
667,627.293,0.0,0,1,0
668,325.141,0.0,0,1,0
669,267.138,0.0,0,1,0
670,605.311,0.0,0,1,0
671,336.123,0.0,0,1,0
672,301.109,0.0,0,1,0
673,433.113,0.0,0,1,0
674,887.201,0.0,0,1,0
675,455.095,0.0,0,1,0
676,865.219,0.0,0,1,0
677,539.097,0.0,0,1,0
678,959.521,0.0,0,1,0
679,981.503,0.0,0,1,0
680,189.079,0.0,0,1,0
681,190.086,0.0,0,1,0
682,194.081,0.0,0,1,0
683,176.07,0.0,0,1,0
684,409.137,0.0,0,1,0
685,216.063,0.0,0,1,0
686,387.155,0.0,0,1,0
687,232.037,0.0,0,1,0
688,198.053,0.0,0,1,0
689,199.06,0.0,0,1,0
690,163.039,0.0,0,1,0
691,208.097,0.0,0,1,0
692,190.086,0.0,0,1,0
693,230.079,0.0,0,1,0
694,415.186,0.0,0,1,0
695,246.053,0.0,0,1,0
696,224.068,0.0,0,1,0
697,225.076,0.0,0,1,0
698,207.065,0.0,0,1,0
699,471.126,0.0,0,1,0
700,449.144,0.0,0,1,0
701,274.084,0.0,0,1,0
702,275.091,0.0,0,1,0
703,302.043,0.0,0,1,0
704,303.05,0.0,0,1,0
705,332.092,0.0,0,1,0
706,665.191,0.0,0,1,0
707,373.128,0.0,0,1,0
708,355.117,0.0,0,1,0
709,767.231,0.0,0,1,0
710,395.11,0.0,0,1,0
711,337.107,0.0,0,1,0
712,411.084,0.0,0,1,0
713,783.205,0.0,0,1,0
714,436.137,0.0,0,1,0
715,437.144,0.0,0,1,0
716,459.126,0.0,0,1,0
717,475.1,0.0,0,1,0
718,446.121,0.0,0,1,0
719,447.129,0.0,0,1,0
720,429.117,0.0,0,1,0
721,915.232,0.0,0,1,0
722,469.111,0.0,0,1,0
723,893.25,0.0,0,1,0
724,485.084,0.0,0,1,0
725,931.206,0.0,0,1,0
726,268.074,0.0,0,1,0
727,269.081,0.0,0,1,0
728,559.136,0.0,0,1,0
729,291.063,0.0,0,1,0
730,307.037,0.0,0,1,0
731,291.086,0.0,0,1,0
732,255.065,0.0,0,1,0
733,413.329,0.0,0,1,0
734,414.337,0.0,0,1,0
735,396.326,0.0,0,1,0
736,446.121,0.0,0,1,0
737,447.129,0.0,0,1,0
738,915.232,0.0,0,1,0
739,469.111,0.0,0,1,0
740,485.084,0.0,0,1,0
741,515.228,0.0,0,1,0
742,497.216,0.0,0,1,0
743,537.209,0.0,0,1,0
744,553.183,0.0,0,1,0
745,559.327,0.0,0,1,0
746,581.308,0.0,0,1,0
747,597.282,0.0,0,1,0
748,245.063,0.0,0,0,1
749,259.079,0.0,0,0,1
750,270.118,0.0,0,0,1
751,286.092,0.0,0,0,1
752,300.071,0.0,0,0,1
753,302.123,0.0,0,0,1
754,310.092,0.0,0,0,1
755,310.092,0.0,0,0,1
756,316.103,0.0,0,0,1
757,321.097,0.0,0,0,1
758,328.103,0.0,0,0,1
759,330.118,0.0,0,0,1
760,330.118,0.0,0,0,1
761,332.134,0.0,0,0,1
762,337.053,0.0,0,0,1
763,339.071,0.0,0,0,1
764,339.155,0.0,0,0,1
765,344.17,0.0,0,0,1
766,348.083,0.0,0,0,1
767,348.093,0.0,0,0,1
768,348.129,0.0,0,0,1
769,348.129,0.0,0,0,1
770,353.087,0.0,0,0,1
771,353.134,0.0,0,0,1
772,353.134,0.0,0,0,1
773,353.134,0.0,0,0,1
774,354.118,0.0,0,0,1
775,357.082,0.0,0,0,1
776,359.097,0.0,0,0,1
777,364.139,0.0,0,0,1
778,369.129,0.0,0,0,1
779,369.129,0.0,0,0,1
780,371.097,0.0,0,0,1
781,374.108,0.0,0,0,1
782,374.108,0.0,0,0,1
783,376.124,0.0,0,0,1
784,377.101,0.0,0,0,1
785,388.124,0.0,0,0,1
786,390.135,0.0,0,0,1
787,390.139,0.0,0,0,1
788,394.15,0.0,0,0,1
789,395.145,0.0,0,0,1
790,400.196,0.0,0,0,1
791,402.139,0.0,0,0,1
792,405.082,0.0,0,0,1
793,405.118,0.0,0,0,1
794,405.118,0.0,0,0,1
795,405.118,0.0,0,0,1
796,405.118,0.0,0,0,1
797,406.126,0.0,0,0,1
798,416.155,0.0,0,0,1
799,419.134,0.0,0,0,1
800,422.181,0.0,0,0,1
801,431.097,0.0,0,0,1
802,431.097,0.0,0,0,1
803,431.097,0.0,0,0,1
804,432.202,0.0,0,0,1
805,436.196,0.0,0,0,1
806,447.092,0.0,0,0,1
807,447.092,0.0,0,0,1
808,447.092,0.0,0,0,1
809,447.092,0.0,0,0,1
810,447.092,0.0,0,0,1
811,447.201,0.0,0,0,1
812,448.209,0.0,0,0,1
813,449.108,0.0,0,0,1
814,449.108,0.0,0,0,1
815,449.217,0.0,0,0,1
816,450.139,0.0,0,0,1
817,454.15,0.0,0,0,1
818,461.108,0.0,0,0,1
819,462.113,0.0,0,0,1
820,463.087,0.0,0,0,1
821,463.087,0.0,0,0,1
822,463.087,0.0,0,0,1
823,465.212,0.0,0,0,1
824,465.212,0.0,0,0,1
825,471.222,0.0,0,0,1
826,472.217,0.0,0,0,1
827,472.218,0.0,0,0,1
828,475.233,0.0,0,0,1
829,475.269,0.0,0,0,1
830,477.103,0.0,0,0,1
831,477.103,0.0,0,0,1
832,479.082,0.0,0,0,1
833,479.082,0.0,0,0,1
834,479.118,0.0,0,0,1
835,479.118,0.0,0,0,1
836,479.118,0.0,0,0,1
837,480.223,0.0,0,0,1
838,486.972,0.0,0,0,1
839,495.077,0.0,0,0,1
840,501.248,0.0,0,0,1
841,507.259,0.0,0,0,1
842,511.054,0.0,0,0,1
843,512.227,0.0,0,0,1
844,512.285,0.0,0,0,1
845,512.285,0.0,0,0,1
846,512.322,0.0,0,0,1
847,514.338,0.0,0,0,1
848,527.049,0.0,0,0,1
849,527.049,0.0,0,0,1
850,539.249,0.0,0,0,1
851,545.165,0.0,0,0,1
852,553.337,0.0,0,0,1
853,553.337,0.0,0,0,1
854,569.332,0.0,0,0,1
855,569.332,0.0,0,0,1
856,569.332,0.0,0,0,1
857,577.373,0.0,0,0,1
858,585.327,0.0,0,0,1
859,585.327,0.0,0,0,1
860,586.358,0.0,0,0,1
861,598.213,0.0,0,0,1
862,602.353,0.0,0,0,1
863,620.128,0.0,0,0,1
864,626.353,0.0,0,0,1
865,626.354,0.0,0,0,1
866,626.354,0.0,0,0,1
867,647.379,0.0,0,0,1
868,647.379,0.0,0,0,1
869,661.395,0.0,0,0,1
870,827.829,0.0,0,0,1
871,953.726,0.0,0,0,1
nf_output/clustering/specs_ms.mgf 0000644 0000000 0000000 00001210151 14701257404 016272 0 ustar root root BEGIN IONS
SCANS=1
PEPMASS=163.0748
CHARGE=0
COLLISION_ENERGY=0.0
54.033886 2776.651367
61.855762 1808.842407
67.014313 1757.351074
105.033508 44477.597656
105.29216 1962.17627
122.071259 3552.681152
125.942123 1986.601196
END IONS
BEGIN IONS
SCANS=2
PEPMASS=391.28427
CHARGE=1
COLLISION_ENERGY=0.0
57.069904 105400.132812
59.049179 10112.958008
71.085548 113160.257812
71.08802 6327.733887
113.132492 4402.577148
126.5298 3544.879883
149.023315 893028.6875
150.026733 6158.425781
157.398773 3510.377197
167.033905 77735.46875
190.049927 3359.122803
231.431854 3319.071533
302.14328 2985.495117
END IONS
BEGIN IONS
SCANS=3
PEPMASS=413.26624
CHARGE=1
COLLISION_ENERGY=0.0
52.581902 634.215088
64.015587 606.59198
72.157295 555.421997
77.723778 561.967407
90.411201 654.875549
149.477676 580.958618
171.004807 934.70752
189.015884 5810.429688
301.141113 23835.90625
302.390045 671.562317
END IONS
BEGIN IONS
SCANS=4
PEPMASS=429.24017
CHARGE=1
COLLISION_ENERGY=0.0
58.527248 1732.037598
83.943573 2076.371826
103.358582 1766.612305
131.942993 1761.017456
173.075974 1765.352173
283.528076 2264.580566
END IONS
BEGIN IONS
SCANS=5
PEPMASS=198.07529
CHARGE=1
COLLISION_ENERGY=0.0
46.452168 1594.290039
47.189541 1526.675049
50.277103 1755.524292
69.625679 1763.268188
94.541931 1801.366577
96.859016 1808.605591
107.049324 2309.76001
135.04393 4519.233398
138.111481 1908.982178
181.04921 3710.140381
END IONS
BEGIN IONS
SCANS=6
PEPMASS=199.08257
CHARGE=0
COLLISION_ENERGY=0.0
54.769508 1669.116089
58.065376 1968.803955
74.096504 13341.485352
100.075798 3413.25293
111.968422 3435.832275
126.09156 1974.626465
139.963135 2819.698486
156.997223 2329.654541
END IONS
BEGIN IONS
SCANS=7
PEPMASS=229.09312
CHARGE=0
COLLISION_ENERGY=0.0
57.069954 1999.510376
61.443905 2033.330322
72.217957 1629.430176
85.310661 1926.536621
116.96656 3719.639648
142.981918 10843.84082
144.997696 5426.311035
171.012985 11997.966797
199.044388 15159.126953
201.060181 24646.003906
END IONS
BEGIN IONS
SCANS=8
PEPMASS=295.11655
CHARGE=1
COLLISION_ENERGY=0.0
54.073853 1708.634399
70.618744 1595.645142
72.376259 1598.018066
96.572632 1747.829956
97.028671 5150.583008
105.070053 3271.762939
127.038689 2022.650391
133.06485 58314.855469
151.075729 3262.001221
178.147202 1665.661377
186.901215 1978.640503
268.006348 1850.611572
270.885223 1838.117554
END IONS
BEGIN IONS
SCANS=9
PEPMASS=299.12537
CHARGE=1
COLLISION_ENERGY=0.0
79.054276 1067.663086
105.069878 3729.86792
107.049179 103785.773438
121.064804 6210.878906
133.06485 112514.171875
145.06485 13467.054688
149.059738 8606.181641
159.080521 5874.673828
161.059891 3060.333984
217.101929 1928.484131
235.111893 6218.229004
245.096329 9376.925781
248.083481 3633.39209
263.106842 28648.164062
281.117462 25983.636719
END IONS
BEGIN IONS
SCANS=10
PEPMASS=180.98976
CHARGE=0
COLLISION_ENERGY=0.0
56.211349 1771.891113
63.15723 2078.311523
72.960266 2230.042969
73.389214 1924.543579
95.973518 4360.323242
111.968353 18619.359375
129.978989 1919.396729
139.963577 8717.34082
139.982361 2356.978271
157.973892 5120.722656
END IONS
BEGIN IONS
SCANS=11
PEPMASS=297.08163
CHARGE=1
COLLISION_ENERGY=0.0
54.112083 1715.990967
59.8302 1942.957275
68.678467 1833.709351
68.92421 1831.578247
73.046913 5052.211914
90.215706 1786.757812
106.274353 1899.561401
177.539246 1765.126099
225.043762 2651.426758
246.118698 1813.153442
265.02002 4065.024658
266.999329 5458.876953
322.077911 2458.848633
END IONS
BEGIN IONS
SCANS=12
PEPMASS=127.03896
CHARGE=0
COLLISION_ENERGY=0.0
43.017899 6797.129395
67.934967 10075.337891
85.945526 16075.591797
103.956169 6402.30957
109.028488 19086.380859
144.982635 3437.740479
END IONS
BEGIN IONS
SCANS=13
PEPMASS=149.05916
CHARGE=1
COLLISION_ENERGY=0.0
46.538887 1761.282227
54.784683 1814.69104
59.725826 1780.027344
65.443291 1847.441162
80.204147 1851.905518
80.960548 1824.521606
105.033508 38513.617188
112.079536 1869.678589
END IONS
BEGIN IONS
SCANS=14
PEPMASS=176.07971
CHARGE=0
COLLISION_ENERGY=0.0
40.371262 745.978271
40.7547 760.737366
40.918964 743.727844
57.150299 819.418518
93.569427 757.668152
94.060135 758.217896
114.971626 3177.397461
128.95108 1448.644043
196.074905 815.424011
END IONS
BEGIN IONS
SCANS=15
PEPMASS=289.15375
CHARGE=0
COLLISION_ENERGY=0.0
50.529659 1785.610474
57.069901 2863.608887
70.065048 1967.398071
88.075645 4023.056396
106.086349 5368.569336
136.047363 6229.708008
137.048889 6145.109375
138.051575 3642.73877
174.052536 3916.721191
202.058319 11607.310547
203.060516 37014.234375
204.062775 44704.46875
END IONS
BEGIN IONS
SCANS=16
PEPMASS=104.0706
CHARGE=0
COLLISION_ENERGY=0.0
43.017914 18134.140625
44.04953 127390.773438
62.060078 510978.71875
86.060081 119356.679688
86.096443 33960.992188
END IONS
BEGIN IONS
SCANS=17
PEPMASS=118.08626
CHARGE=0
COLLISION_ENERGY=0.0
56.942272 13314.695312
58.065121 15671.267578
59.072983 18661.449219
76.933014 32108.130859
90.947716 16655.042969
END IONS
BEGIN IONS
SCANS=18
PEPMASS=129.06586
CHARGE=0
COLLISION_ENERGY=0.0
45.033508 17655.556641
84.080757 22560.306641
85.039642 73932.046875
146.98172 5279.69043
END IONS
BEGIN IONS
SCANS=19
PEPMASS=184.98468
CHARGE=1
COLLISION_ENERGY=0.0
44.072338 312.106812
58.942692 1299.042236
99.969116 2853.809326
116.971916 12633.263672
117.979752 30930.330078
139.987961 9895.818359
140.995773 25413.701172
161.969635 5976.308105
202.00119 782.836121
END IONS
BEGIN IONS
SCANS=20
PEPMASS=186.98257
CHARGE=0
COLLISION_ENERGY=0.0
55.934422 39965.222656
97.96875 47768.34375
113.963646 110367.203125
114.971474 122890.554688
117.971199 47019.859375
141.958542 184818.0625
159.969147 61015.042969
END IONS
BEGIN IONS
SCANS=21
PEPMASS=184.98468
CHARGE=0
COLLISION_ENERGY=0.0
57.592903 1248.965698
59.360023 1162.711426
63.503174 1206.234741
66.813278 1265.901611
113.963661 1960.706787
116.057739 4378.385254
116.971901 2994.665039
117.979813 5516.273926
END IONS
BEGIN IONS
SCANS=22
PEPMASS=152.04735
CHARGE=1
COLLISION_ENERGY=0.0
45.542645 1602.01709
47.395481 1719.241699
53.331226 1876.651001
58.065201 2810.859619
59.073006 7163.836914
111.778542 1845.102173
112.976509 1882.439453
END IONS
BEGIN IONS
SCANS=23
PEPMASS=165.06506
CHARGE=0
COLLISION_ENERGY=0.0
42.325653 484.76944
44.86306 472.418304
54.626846 470.295502
69.033493 946.303223
91.054077 755.066772
121.073654 1739.190063
139.982147 1514.889404
142.966827 4363.595703
END IONS
BEGIN IONS
SCANS=24
PEPMASS=181.07066
CHARGE=1
COLLISION_ENERGY=0.0
42.447865 4372.632812
47.082657 4614.410645
55.029152 14423.915039
56.049541 17012.404297
69.044693 14767.580078
96.055687 24674.083984
98.034935 27910.220703
124.050552 382753.15625
138.066223 175703.953125
142.061142 127685.375
END IONS
BEGIN IONS
SCANS=25
PEPMASS=539.15961
CHARGE=0
COLLISION_ENERGY=0.0
61.939011 1794.134521
64.625961 1750.767456
69.581284 2237.514404
73.046913 2650.500488
75.610336 1680.083618
87.750473 1728.237549
203.502075 1846.248169
206.359467 1885.137817
281.294922 6308.580566
282.279205 19249.519531
282.299469 5643.541992
283.282898 19983.734375
299.305664 4386.473145
300.309235 4631.65625
340.228699 1709.514771
418.034851 4752.53125
491.004669 1982.453613
506.106903 3719.995605
519.040283 1860.608398
END IONS
BEGIN IONS
SCANS=26
PEPMASS=336.0527
CHARGE=0
COLLISION_ENERGY=0.0
58.065407 1666.704834
63.335434 1800.941406
78.633934 1819.35791
94.707809 1725.480835
102.479736 1869.810059
119.618423 2155.721191
146.023788 6421.877441
190.986847 2034.658813
196.99025 1993.241577
197.026001 1781.668213
209.026215 19088.925781
251.035919 8607.930664
253.016037 27596.599609
269.047546 13056.336914
292.063507 3280.599609
313.037842 1887.416016
313.152802 1711.922119
318.087555 3916.429199
354.249329 1650.389038
END IONS
BEGIN IONS
SCANS=27
PEPMASS=450.32141
CHARGE=1
COLLISION_ENERGY=0.0
52.266563 2053.227783
52.523232 1699.943237
69.902786 1568.009888
82.088921 1971.035767
86.712585 1900.927246
118.007263 1801.742554
254.038681 1791.05481
256.844482 1737.453735
260.421661 1675.888306
384.229095 1846.740967
END IONS
BEGIN IONS
SCANS=28
PEPMASS=255.15668
CHARGE=1
COLLISION_ENERGY=0.0
57.069786 3747.437256
64.24131 1747.935547
64.871078 1791.890259
80.632164 1790.516479
83.085732 2288.741211
109.101387 4079.321533
137.095535 1809.549072
139.075409 3452.66333
167.143341 1746.347534
170.374893 1998.178101
187.48996 2096.313477
195.13797 22105.449219
END IONS
BEGIN IONS
SCANS=29
PEPMASS=171.0264
CHARGE=1
COLLISION_ENERGY=0.0
46.065174 10220.745117
72.044434 7965.978516
83.085564 2399.797363
89.070953 10436.508789
90.947731 3702.93042
113.963699 4140.188965
147.981674 5630.973145
END IONS
BEGIN IONS
SCANS=30
PEPMASS=152.04735
CHARGE=1
COLLISION_ENERGY=0.0
42.033859 1709.78894
43.058632 1694.224243
50.097187 1816.245728
52.468437 1758.846436
58.065205 3061.181641
59.073063 7350.905762
107.959877 4371.262695
111.296768 1778.786621
134.380341 1827.814331
END IONS
BEGIN IONS
SCANS=31
PEPMASS=167.05635
CHARGE=1
COLLISION_ENERGY=0.0
41.764599 3387.027588
55.029137 7647.91748
82.039886 7411.22998
110.024719 4969.736328
110.034889 591470.6875
128.045441 55743.949219
END IONS
BEGIN IONS
SCANS=32
PEPMASS=355.08737
CHARGE=1
COLLISION_ENERGY=0.0
54.448463 337.233459
62.935188 369.221069
68.95858 344.979645
73.046753 2114.933838
91.057343 3716.073486
109.546165 386.76004
125.096748 338.95929
149.045731 543.55957
160.386093 349.267273
175.777145 347.794556
179.764694 376.062653
189.038315 40628.765625
213.286087 332.306885
265.181549 382.975922
268.979126 402.649323
285.009369 2870.483154
303.020874 397.501862
308.899231 381.537231
331.59903 341.255402
END IONS
BEGIN IONS
SCANS=33
PEPMASS=189.0383
CHARGE=1
COLLISION_ENERGY=0.0
55.280891 1754.701904
78.8442 1823.959961
82.066872 1900.250244
88.576584 1947.977539
101.647102 1660.089233
107.436104 1574.535767
156.665421 1823.026611
158.323593 1555.845703
END IONS
BEGIN IONS
SCANS=34
PEPMASS=205.01224
CHARGE=0
COLLISION_ENERGY=0.0
47.255665 1603.844238
54.920059 1759.424194
56.938591 1711.673218
64.985046 1716.03418
73.734161 1784.673706
84.447601 1677.438843
114.972 1754.276367
120.727913 1619.236938
141.111221 1504.291382
159.3181 1652.10437
179.206558 1619.148315
END IONS
BEGIN IONS
SCANS=35
PEPMASS=167.07027
CHARGE=1
COLLISION_ENERGY=0.0
42.837849 1566.895874
44.279083 1665.060059
71.034195 1548.66626
84.959816 7115.87793
95.049103 33780.128906
121.028458 4399.220215
123.080811 2065.555176
149.059982 5142.264648
END IONS
BEGIN IONS
SCANS=36
PEPMASS=149.05916
CHARGE=1
COLLISION_ENERGY=0.0
47.989738 1528.376831
53.545654 1655.460571
67.029106 2581.036621
84.528542 1722.491699
105.033485 18389.404297
121.028442 2221.008789
END IONS
BEGIN IONS
SCANS=37
PEPMASS=231.1219
CHARGE=1
COLLISION_ENERGY=0.0
60.720284 1766.729736
69.069908 13391.495117
85.028519 4903.366699
88.831772 1875.239014
94.434807 1971.923096
103.038948 8965.708984
127.039268 6455.840332
145.049454 3692.870361
157.776199 2213.638184
163.060791 1987.588257
182.875061 1735.80896
200.377762 1616.52124
END IONS
BEGIN IONS
SCANS=38
PEPMASS=489.35745
CHARGE=1
COLLISION_ENERGY=0.0
54.943085 1809.768799
64.747658 1786.866821
93.138283 2019.398315
95.085861 2302.483398
95.80912 1925.013672
107.085625 1992.858398
119.08577 2840.112305
133.1017 2507.631348
173.132782 2636.050293
177.164307 2806.576416
187.148438 2634.020264
189.163162 2340.979248
203.179749 4098.70752
205.159088 7722.474609
239.131943 1764.946045
266.115967 1857.716309
303.409271 1614.426025
309.380341 1640.678345
360.084625 1754.310669
407.330109 4013.521973
453.338409 2757.887939
END IONS
BEGIN IONS
SCANS=39
PEPMASS=471.34634
CHARGE=1
COLLISION_ENERGY=0.0
51.201283 1852.97937
66.039886 1816.912354
95.085632 2064.549561
105.069862 2144.521973
107.085518 2633.023438
119.085594 3237.962646
125.096214 2228.03125
173.132294 3326.596924
187.147964 4046.147705
189.163208 3030.352051
191.143417 3230.408936
203.180008 3632.299561
247.169769 3761.281738
269.518066 1880.718018
323.24942 1731.812134
366.88504 1767.386841
407.332764 2579.883057
409.977448 2112.618896
435.324829 4418.191406
453.334869 2955.765625
END IONS
BEGIN IONS
SCANS=40
PEPMASS=511.33939
CHARGE=1
COLLISION_ENERGY=0.0
56.814438 6908.757812
56.81641 29796.59375
62.635883 1881.957397
85.948181 1830.849854
86.498207 1796.872803
104.911873 1959.97229
132.625366 1755.133667
140.901428 2017.569702
187.237045 2103.306152
232.432922 2073.473389
467.349762 9455.771484
END IONS
BEGIN IONS
SCANS=41
PEPMASS=453.3363
CHARGE=1
COLLISION_ENERGY=0.0
95.085556 29029.494141
107.085548 26566.382812
119.085556 28079.486328
121.101242 26347.695312
159.116898 26449.666016
187.148193 33392.996094
189.163818 30414.734375
201.163925 41680.117188
205.158813 28945.707031
215.179596 19709.304688
219.174438 28187.046875
261.184937 8669.209961
267.210846 8014.981445
311.237427 4079.64209
319.24234 1953.851807
379.3349 1263.984985
389.321289 9617.542969
407.331024 62045.253906
409.346405 3588.186768
423.325714 1815.253906
435.325989 12770.916016
END IONS
BEGIN IONS
SCANS=42
PEPMASS=197.15361
CHARGE=1
COLLISION_ENERGY=0.0
57.069992 7392.890625
91.324242 1539.423584
104.075012 1907.165771
122.901787 1642.196045
133.17424 1767.543213
141.091217 7006.873535
142.362137 1497.15271
END IONS
BEGIN IONS
SCANS=43
PEPMASS=205.05951
CHARGE=0
COLLISION_ENERGY=0.0
59.036613 27150.529297
81.069862 15593.392578
95.085526 14238.693359
101.041939 33345.511719
123.080475 21760.914062
140.107025 39171.609375
155.05249 23418.433594
161.045425 37629.800781
END IONS
BEGIN IONS
SCANS=44
PEPMASS=206.06679
CHARGE=1
COLLISION_ENERGY=0.0
55.054356 1549.052856
81.06987 5005.343262
95.085602 7548.800781
101.041954 49522.601562
104.982674 8702.72168
127.057617 22369.619141
161.045349 79004.125
171.029678 17026.083984
189.040222 100557.210938
END IONS
BEGIN IONS
SCANS=45
PEPMASS=433.10822
CHARGE=0
COLLISION_ENERGY=0.0
52.479042 1781.503418
61.893665 1937.341675
94.226906 1767.937134
101.459824 1598.665649
127.086403 1820.897217
147.427872 1583.545776
164.776505 1976.660767
169.424072 1869.543579
206.141708 2007.577637
216.744354 2009.515869
277.204926 1732.834595
END IONS
BEGIN IONS
SCANS=46
PEPMASS=228.04872
CHARGE=1
COLLISION_ENERGY=0.0
50.563709 416.556335
57.013 419.509979
61.114758 447.735443
64.977432 484.019379
67.487663 496.061127
81.930008 537.253479
119.394516 420.720917
122.590195 428.971771
131.67424 455.907471
192.359894 493.2966
196.481659 477.529236
END IONS
BEGIN IONS
SCANS=47
PEPMASS=411.12628
CHARGE=1
COLLISION_ENERGY=0.0
68.163391 1733.945679
68.199036 2040.753174
72.543381 1913.949707
84.593369 1691.605957
95.10865 1751.572754
101.042175 2186.918945
161.045547 5938.418945
189.040329 19575.460938
206.06694 3416.782715
206.69902 1704.611816
311.910004 1714.44751
374.805725 2287.810059
END IONS
BEGIN IONS
SCANS=48
PEPMASS=244.02266
CHARGE=0
COLLISION_ENERGY=0.0
51.172699 1711.064209
53.75119 1809.808838
76.864334 1904.836914
87.495911 2124.37085
88.003288 1939.268433
100.963509 1785.84729
149.182312 1793.491333
152.868332 1513.310913
168.312698 2194.523438
188.989731 1529.471191
END IONS
BEGIN IONS
SCANS=49
PEPMASS=270.05283
CHARGE=0
COLLISION_ENERGY=0.0
67.017967 2302.133789
67.766289 5978.171875
68.997231 3102.312988
91.054268 15122.868164
119.049484 9909.458984
145.028488 28065.546875
149.023407 46485.28125
153.018372 112255.273438
159.044205 18193.955078
197.06012 17179.027344
215.070496 131074.421875
243.065399 106104.953125
253.049652 44721.085938
END IONS
BEGIN IONS
SCANS=50
PEPMASS=271.06009
CHARGE=1
COLLISION_ENERGY=0.0
63.611988 1209.131348
67.765915 1812.407471
77.071159 1294.346191
81.697716 1222.700684
91.054451 2942.554443
119.049095 2503.868164
145.02829 5935.306641
149.023407 10832.0
153.018219 28849.796875
159.043854 5009.462402
197.059799 3739.74292
215.070297 31559.478516
243.065231 22290.074219
253.049774 12125.014648
END IONS
BEGIN IONS
SCANS=51
PEPMASS=563.09485
CHARGE=1
COLLISION_ENERGY=0.0
68.723328 1794.970459
73.863998 1861.809326
79.664116 1690.761963
83.023087 1649.525391
124.859856 1542.927979
141.261139 1769.39856
271.373322 1795.847656
290.298004 1937.576782
293.040955 2129.070557
373.255005 1612.240967
385.42276 2234.850586
454.901825 2104.516846
END IONS
BEGIN IONS
SCANS=52
PEPMASS=293.04205
CHARGE=0
COLLISION_ENERGY=0.0
55.243057 1525.355469
55.503426 1607.448364
56.734154 1611.283081
83.322319 1840.607666
86.925674 1490.604126
183.084686 1576.955811
243.469193 1593.901611
END IONS
BEGIN IONS
SCANS=53
PEPMASS=273.07574
CHARGE=1
COLLISION_ENERGY=0.0
51.627354 1866.518311
74.358734 1740.958618
83.353989 1686.496704
97.389397 1985.775024
119.049049 2621.919434
119.080856 2060.937744
147.044189 16840.417969
153.018311 39837.785156
181.72113 1675.41394
183.27977 1688.742554
247.425217 1804.138428
END IONS
BEGIN IONS
SCANS=54
PEPMASS=255.06464
CHARGE=0
COLLISION_ENERGY=0.0
68.564903 1864.890625
88.554405 1549.790527
94.210617 1771.304688
125.995308 1710.291626
199.075226 3980.847168
228.245041 1848.636597
230.272415 1654.001099
END IONS
BEGIN IONS
SCANS=55
PEPMASS=291.0863
CHARGE=1
COLLISION_ENERGY=0.0
55.017952 1878.937622
67.054245 1916.82373
68.997223 2631.05249
95.049263 8953.1875
119.049217 13341.802734
123.044067 236817.890625
139.038986 469628.25
147.044098 81751.0
161.059708 26522.261719
165.054642 78271.320312
179.070282 13198.418945
207.065262 45426.039062
249.076111 7350.223145
273.075867 8876.520508
END IONS
BEGIN IONS
SCANS=56
PEPMASS=273.0752
CHARGE=1
COLLISION_ENERGY=0.0
51.627354 1866.518311
74.358734 1740.958618
83.353989 1686.496704
97.389397 1985.775024
119.049049 2621.919434
119.080856 2060.937744
147.044189 16840.417969
153.018311 39837.785156
181.72113 1675.41394
183.27977 1688.742554
247.425217 1804.138428
END IONS
BEGIN IONS
SCANS=57
PEPMASS=255.06517
CHARGE=0
COLLISION_ENERGY=0.0
68.564903 1864.890625
88.554405 1549.790527
94.210617 1771.304688
125.995308 1710.291626
199.075226 3980.847168
228.245041 1848.636597
230.272415 1654.001099
END IONS
BEGIN IONS
SCANS=58
PEPMASS=307.08124
CHARGE=1
COLLISION_ENERGY=0.0
52.16328 2296.593506
55.017853 3003.282715
67.054291 3971.171143
95.04924 13245.469727
139.039001 1185440.875
151.039017 67845.296875
163.039078 115863.828125
169.049576 39498.425781
181.049561 94558.09375
195.065231 39465.027344
223.060486 28220.216797
247.060608 10983.328125
265.070374 5039.405273
289.070862 18017.115234
END IONS
BEGIN IONS
SCANS=59
PEPMASS=289.0701
CHARGE=0
COLLISION_ENERGY=0.0
55.017887 1890.650879
67.054253 2178.719971
68.997162 1934.207153
95.049149 6320.728027
123.044098 198134.609375
135.044281 6571.826172
139.039047 67053.578125
151.039032 21132.916016
159.044159 14471.753906
163.039047 52741.925781
187.039169 12128.362305
205.049637 9935.024414
243.06517 6466.473145
271.06015 3530.403076
END IONS
BEGIN IONS
SCANS=60
PEPMASS=635.13715
CHARGE=1
COLLISION_ENERGY=0.0
73.74498 1992.260254
73.925789 1710.293091
77.054802 1840.150269
77.525665 1694.991333
89.427231 1722.155273
135.759842 1791.635986
183.082153 1883.483276
183.50737 1690.886841
197.00502 1888.583374
240.509506 1933.308716
305.806305 1923.185669
329.064148 2512.896484
359.860046 2098.758545
464.394958 1859.791626
588.072327 1964.401001
END IONS
BEGIN IONS
SCANS=61
PEPMASS=271.06009
CHARGE=1
COLLISION_ENERGY=0.0
63.611988 1209.131348
67.765915 1812.407471
77.071159 1294.346191
81.697716 1222.700684
91.054451 2942.554443
119.049095 2503.868164
145.02829 5935.306641
149.023407 10832.0
153.018219 28849.796875
159.043854 5009.462402
197.059799 3739.74292
215.070297 31559.478516
243.065231 22290.074219
253.049774 12125.014648
END IONS
BEGIN IONS
SCANS=62
PEPMASS=394.14163
CHARGE=0
COLLISION_ENERGY=0.0
51.524929 1159.092651
79.054253 3133.421875
139.075455 41568.078125
177.054718 56307.925781
179.070374 53481.527344
191.070389 123247.28125
192.078156 470477.03125
203.070435 101515.523438
213.091141 192806.75
241.086182 36606.164062
334.115997 4493.917969
336.095245 3666.15918
365.139038 6074.524414
366.141998 60327.242188
367.154846 23844.162109
377.138397 6396.063477
END IONS
BEGIN IONS
SCANS=63
PEPMASS=395.14893
CHARGE=1
COLLISION_ENERGY=0.0
56.605614 134842.84375
69.557777 127849.851562
70.287491 121492.492188
76.505188 120666.882812
124.052017 428584.46875
139.075394 2371190.25
179.070419 2406356.75
191.07045 2370256.0
192.078201 7693213.0
203.070496 4428916.0
213.091217 9774946.0
241.086304 1557718.25
310.237427 126171.695312
312.098572 167116.203125
327.086151 137523.484375
367.154572 1308709.375
377.138275 333917.3125
END IONS
BEGIN IONS
SCANS=64
PEPMASS=811.27252
CHARGE=1
COLLISION_ENERGY=0.0
85.458878 455.296509
89.404396 343.593414
90.154793 335.772461
118.198013 393.674347
123.751823 343.214905
156.742783 351.187317
181.8526 361.312408
188.81485 359.97641
192.078262 406.906036
205.611496 322.896912
273.341522 341.658691
278.947266 369.252686
417.13092 108095.492188
418.134491 3463.47583
458.156677 2263.378906
475.173187 487.258881
726.20697 343.202881
769.706909 449.157654
END IONS
BEGIN IONS
SCANS=65
PEPMASS=417.13086
CHARGE=0
COLLISION_ENERGY=0.0
50.060989 1716.492676
69.045044 1911.560303
75.206383 1914.820923
119.085716 9248.670898
120.088951 5532.177246
153.60704 1708.299561
207.631241 1682.455933
344.055176 1701.721924
388.537933 1756.963257
END IONS
BEGIN IONS
SCANS=66
PEPMASS=789.29053
CHARGE=1
COLLISION_ENERGY=0.0
91.944534 470.896362
93.203735 393.632019
108.567169 344.556885
124.189209 367.746704
137.086365 343.626373
137.093124 364.069824
192.078644 358.915955
213.090225 447.094757
282.828888 350.180542
317.839294 374.743622
393.133636 410.73999
395.149872 1081.269287
417.130432 483.826172
422.022858 382.606628
517.636658 346.097595
630.429199 351.334442
671.993042 364.517761
END IONS
BEGIN IONS
SCANS=67
PEPMASS=433.1048
CHARGE=0
COLLISION_ENERGY=0.0
52.479042 1781.503418
61.893665 1937.341675
94.226906 1767.937134
101.459824 1598.665649
127.086403 1820.897217
147.427872 1583.545776
164.776505 1976.660767
169.424072 1869.543579
206.141708 2007.577637
216.744354 2009.515869
277.204926 1732.834595
END IONS
BEGIN IONS
SCANS=68
PEPMASS=443.09726
CHARGE=1
COLLISION_ENERGY=0.0
53.773705 3315.154541
55.938301 3175.624268
63.142345 3294.264893
66.136963 3112.114746
67.833618 3558.336914
74.259727 3263.922852
123.044098 554651.3125
139.039017 304153.375
147.043991 21964.675781
151.039032 71405.265625
153.018326 170083.796875
165.05481 28794.917969
189.054596 7760.618652
207.065628 7538.965332
231.065033 4126.57959
255.065155 8751.071289
273.075958 36102.839844
291.086578 62584.324219
306.404053 3048.762451
END IONS
BEGIN IONS
SCANS=69
PEPMASS=581.18646
CHARGE=1
COLLISION_ENERGY=0.0
70.255638 1880.14978
71.049149 24809.431641
72.128204 2029.295776
80.882835 1916.628662
85.028397 25133.775391
129.054764 6848.869141
147.044189 5404.26709
153.018433 12207.146484
189.344559 1896.739502
193.76442 1885.166626
195.028931 11498.670898
210.063721 1818.838867
219.029037 5066.773926
245.044342 4329.526855
263.055115 6440.220703
273.075836 71967.6875
315.086456 6227.368652
339.086456 4163.066406
370.315857 1929.52832
383.112244 5694.975586
401.122955 2218.169678
435.129211 1833.822144
END IONS
BEGIN IONS
SCANS=70
PEPMASS=603.1684
CHARGE=1
COLLISION_ENERGY=0.0
67.01738 3380.624756
67.01989 14695.157227
83.402161 1037.584595
93.450417 1194.139893
128.072525 1160.814941
136.44223 1081.856323
169.782654 992.647705
218.560669 1083.016113
295.057678 6030.04834
325.639374 1023.098694
331.100067 18908.431641
337.053284 3902.412354
338.538422 995.201538
343.529144 1117.915894
406.739288 961.352966
457.110809 2086.392822
458.027649 1038.16394
476.774597 930.007446
476.829529 1121.560425
483.110718 8131.512207
561.059753 990.431091
END IONS
BEGIN IONS
SCANS=71
PEPMASS=619.14233
CHARGE=1
COLLISION_ENERGY=0.0
65.573074 1976.825928
69.135864 1799.873535
75.092957 1879.643188
82.534866 1741.475098
98.97551 1946.569702
115.283707 2100.546631
143.791092 1934.73938
167.770737 1685.247803
185.0121 2418.979004
329.033997 3659.423828
347.043213 4417.429199
347.664978 2005.910889
405.162415 1875.540405
409.065063 1702.498657
416.554382 1766.634521
637.142151 3221.687012
END IONS
BEGIN IONS
SCANS=72
PEPMASS=144.1019
CHARGE=0
COLLISION_ENERGY=0.0
46.065159 9258.359375
55.054337 20345.470703
58.065182 366121.28125
84.080765 317622.71875
END IONS
BEGIN IONS
SCANS=73
PEPMASS=309.17847
CHARGE=1
COLLISION_ENERGY=0.0
50.952389 3231.703613
52.359337 3425.547119
52.517857 3103.606689
64.682251 3714.599365
82.017891 2759.135986
100.112244 23168.722656
155.519806 3252.916992
166.065323 14636.213867
166.069534 9721.40918
166.083878 2251065.5
166.102463 15106.001953
167.087357 9730.266602
278.621704 3497.07373
284.121338 3403.718018
END IONS
BEGIN IONS
SCANS=74
PEPMASS=166.08385
CHARGE=1
COLLISION_ENERGY=0.0
48.992317 1748.883057
52.290546 1833.813354
58.065186 6006.526367
63.646339 1711.864258
100.112076 12370.392578
114.278786 1883.899658
114.284142 1978.859741
142.966934 11489.202148
END IONS
BEGIN IONS
SCANS=75
PEPMASS=287.19653
CHARGE=1
COLLISION_ENERGY=0.0
60.060272 9825.881836
60.53886 11449.919922
66.368675 10009.861328
68.125298 8785.801758
73.300247 9338.699219
144.087402 44787.730469
144.101959 7992054.0
144.117218 67060.398438
145.105286 14360.152344
146.870682 11010.362305
158.117432 14276.124023
267.797272 9546.914062
END IONS
BEGIN IONS
SCANS=76
PEPMASS=169.08592
CHARGE=0
COLLISION_ENERGY=0.0
43.965611 1687.796631
51.928394 1612.814819
56.023579 1783.178467
59.642178 1727.656006
80.461143 1682.997681
104.435326 1631.83252
126.067406 2206.952148
138.067368 2675.128418
END IONS
BEGIN IONS
SCANS=77
PEPMASS=359.14651
CHARGE=1
COLLISION_ENERGY=0.0
59.177162 2016.748535
68.406631 1614.446411
103.054321 2135.215576
131.049149 17651.548828
137.059708 176475.0
138.062668 2265.717041
163.075302 10701.241211
165.054977 3679.467529
177.054916 2673.207275
231.080627 2800.260742
232.087997 2576.949951
263.106384 5878.85791
281.118225 2246.385986
291.101501 11772.617188
305.117126 4883.977539
323.12854 10669.705078
341.138031 14868.022461
END IONS
BEGIN IONS
SCANS=78
PEPMASS=133.06477
CHARGE=1
COLLISION_ENERGY=0.0
45.853138 1724.195557
55.017899 5848.044922
79.054138 3442.74707
105.06987 93536.460938
106.073235 3854.169678
115.054283 3948.335449
END IONS
BEGIN IONS
SCANS=79
PEPMASS=206.04352
CHARGE=1
COLLISION_ENERGY=0.0
65.683914 1748.165527
79.05439 2234.362549
81.069855 21025.707031
95.085533 14645.716797
113.041939 7053.083008
123.08049 24683.359375
141.090805 3938.331543
155.052414 4169.96582
173.06308 7133.097168
188.031403 1885.230347
END IONS
BEGIN IONS
SCANS=80
PEPMASS=205.19452
CHARGE=0
COLLISION_ENERGY=0.0
57.069904 1945.03418
69.069923 5124.750977
81.069939 6334.279297
95.085655 6920.983887
109.101334 6527.04541
121.101158 25801.394531
135.116837 4057.685303
149.132492 10492.949219
174.827774 1827.730957
END IONS
BEGIN IONS
SCANS=81
PEPMASS=445.40399
CHARGE=1
COLLISION_ENERGY=0.0
67.453453 1721.228027
73.783279 1770.187378
83.852959 1795.879028
101.120827 1821.347534
124.552612 1749.823242
127.978889 1895.531982
132.101883 14231.916992
167.459427 1872.325439
308.338165 1882.204956
323.403809 1626.215698
340.321411 2995.940186
END IONS
BEGIN IONS
SCANS=82
PEPMASS=265.14343
CHARGE=1
COLLISION_ENERGY=0.0
57.069946 1631.93335
69.033516 3104.010498
83.049171 12874.962891
107.085403 5520.277832
111.04406 8752.78125
121.064819 8870.220703
135.080505 19035.658203
163.075409 22860.400391
173.132538 8532.351562
187.111771 16772.324219
191.070328 7615.826172
201.127457 16647.798828
229.122482 16618.671875
247.132996 45728.144531
END IONS
BEGIN IONS
SCANS=83
PEPMASS=247.13232
CHARGE=1
COLLISION_ENERGY=0.0
69.033524 25371.845703
83.049126 23987.865234
109.028427 26203.626953
124.086906 33676.398438
163.075394 40991.28125
173.09613 39168.75
173.132446 64913.894531
187.111725 161299.3125
191.070282 50820.316406
201.127441 112288.59375
229.12236 123947.859375
END IONS
BEGIN IONS
SCANS=84
PEPMASS=551.26154
CHARGE=1
COLLISION_ENERGY=0.0
71.780296 3161.205566
71.782623 4603.236328
74.683968 2045.290405
81.864395 2177.746582
89.842201 2400.174316
94.625259 2196.516357
132.218185 2204.200684
142.360962 2261.865479
171.56308 2238.830078
213.998703 2735.260254
269.115601 3896.398682
287.084229 8788.28125
287.125519 1532125.25
288.129242 22981.587891
320.267975 2292.207031
END IONS
BEGIN IONS
SCANS=85
PEPMASS=287.12537
CHARGE=1
COLLISION_ENERGY=0.0
55.693016 1654.570557
58.624226 1718.925171
59.346947 1822.394775
61.691364 1756.085571
74.582146 1788.29834
100.895584 2058.907715
145.079361 1710.08313
192.435928 1772.049316
202.482361 1585.335205
213.575699 1517.455078
245.897995 1748.495605
269.114899 3252.327393
END IONS
BEGIN IONS
SCANS=86
PEPMASS=229.1223
CHARGE=1
COLLISION_ENERGY=0.0
53.038574 4876.05127
69.033531 35532.523438
93.069923 7094.010254
109.028442 42996.378906
121.064743 16297.203125
131.085556 17510.853516
173.096161 67105.585938
173.132477 95997.3125
186.103989 37633.1875
187.111755 117148.34375
201.127472 139072.8125
END IONS
BEGIN IONS
SCANS=87
PEPMASS=529.2796
CHARGE=1
COLLISION_ENERGY=0.0
57.069637 2037.703003
69.033562 4014.531738
83.049194 6225.697266
107.085632 4685.829102
109.028488 10300.53418
121.064964 11478.554688
135.080475 19057.363281
163.075348 16509.121094
173.132477 23293.103516
187.111786 48350.875
201.127563 45624.089844
229.122452 59755.035156
247.133026 157244.1875
265.143677 6283.776855
END IONS
BEGIN IONS
SCANS=88
PEPMASS=303.0993
CHARGE=1
COLLISION_ENERGY=0.0
52.39043 1729.041382
57.82925 1770.865479
71.890518 1744.989258
73.2453 1785.035889
100.044174 1753.6604
103.111008 1892.641846
127.817169 1970.159912
129.52388 1751.987549
152.843811 1780.408569
282.767456 1683.47937
326.552094 1695.832031
END IONS
BEGIN IONS
SCANS=89
PEPMASS=567.23547
CHARGE=1
COLLISION_ENERGY=0.0
63.026241 1484.043335
63.599449 354.7388
68.551903 325.004578
108.985657 352.673553
139.650574 354.116852
140.092224 376.373688
144.295212 310.17511
168.71373 357.003601
193.053848 792.056396
206.761169 377.885834
211.064087 796.260742
257.085358 927.036499
259.100586 2386.881592
275.09549 1149.650879
277.111145 1900.977295
285.079865 2915.834961
303.093323 7274.05127
321.101013 11303.669922
339.111481 1786.976807
344.117157 4367.081055
361.132141 523.768677
413.125122 404.387451
549.215881 1691.660034
END IONS
BEGIN IONS
SCANS=90
PEPMASS=324.13617
CHARGE=0
COLLISION_ENERGY=0.0
54.193569 849.380371
68.997223 1687.487549
81.069908 4647.42334
95.049232 1196.651611
121.064774 7418.636719
123.044083 151408.234375
147.08049 15316.463867
149.059738 61571.347656
173.059738 88826.078125
187.075439 29205.208984
189.091034 116456.484375
203.106949 8599.751953
215.106674 6559.493164
END IONS
BEGIN IONS
SCANS=91
PEPMASS=325.14343
CHARGE=1
COLLISION_ENERGY=0.0
68.997177 42388.046875
81.06987 89180.664062
121.064789 99390.257812
123.044067 2961985.75
147.044113 112072.195312
147.080505 278313.96875
149.059723 1139706.5
189.091003 2439496.0
203.106796 196725.453125
215.10672 140596.359375
END IONS
BEGIN IONS
SCANS=92
PEPMASS=358.14163
CHARGE=0
COLLISION_ENERGY=0.0
54.974373 1805.652466
57.107624 1596.172607
66.168076 1788.384644
69.648567 1976.710815
72.46711 1775.231201
123.044029 4651.386719
131.049133 12217.735352
137.059692 132161.859375
138.067551 23405.673828
163.07547 7183.499512
175.075562 5473.047852
208.072983 3029.419678
220.073273 3689.587891
221.080841 3435.161621
261.447205 1856.103149
291.102081 2411.464355
323.127625 3013.279297
324.614868 1808.064697
326.87323 1788.904297
341.13855 3249.114014
END IONS
BEGIN IONS
SCANS=93
PEPMASS=359.14893
CHARGE=1
COLLISION_ENERGY=0.0
59.177162 2016.748535
68.406631 1614.446411
103.054321 2135.215576
131.049149 17651.548828
137.059708 176475.0
138.062668 2265.717041
163.075302 10701.241211
165.054977 3679.467529
177.054916 2673.207275
231.080627 2800.260742
232.087997 2576.949951
263.106384 5878.85791
281.118225 2246.385986
291.101501 11772.617188
305.117126 4883.977539
323.12854 10669.705078
341.138031 14868.022461
END IONS
BEGIN IONS
SCANS=94
PEPMASS=341.13779
CHARGE=1
COLLISION_ENERGY=0.0
103.054169 9602.929688
131.049103 75853.765625
137.059677 53383.0625
163.075333 39084.253906
165.054565 13116.435547
177.054535 10572.478516
231.080582 11743.09668
259.075256 8343.581055
263.106598 21409.65625
291.101593 44896.816406
305.11734 17035.519531
309.112091 5980.269043
323.127777 36666.359375
END IONS
BEGIN IONS
SCANS=95
PEPMASS=381.13086
CHARGE=1
COLLISION_ENERGY=0.0
56.221119 1880.698608
62.765995 1863.955444
65.964325 1539.944214
67.351143 2107.212646
151.858826 1931.994141
155.886749 1756.177002
159.041687 3354.562012
160.044922 2354.961182
356.17572 1813.182373
END IONS
BEGIN IONS
SCANS=96
PEPMASS=397.1048
CHARGE=1
COLLISION_ENERGY=0.0
51.727131 1658.61084
52.345078 1730.943237
54.843472 1663.454468
84.552963 2082.552979
87.01902 1773.82959
107.948837 1761.116455
115.00248 1800.593994
120.508011 2310.193115
150.985916 1762.490967
275.27475 1861.872192
END IONS
BEGIN IONS
SCANS=97
PEPMASS=459.09219
CHARGE=1
COLLISION_ENERGY=0.0
53.613495 552.345886
56.794518 505.682892
63.77916 510.614929
73.140221 510.81604
123.044159 2364.438232
139.038925 165986.421875
151.038956 18234.912109
153.018219 30898.455078
163.038971 7720.61377
181.04953 6118.299316
205.04953 3598.797119
247.060303 970.847473
271.060181 1413.1521
284.592438 609.34729
289.070679 11724.713867
301.176147 532.071594
305.42392 619.325684
307.081604 5639.394043
476.662323 572.418579
END IONS
BEGIN IONS
SCANS=98
PEPMASS=519.20135
CHARGE=1
COLLISION_ENERGY=0.0
55.688686 2315.326904
57.162201 1943.902466
58.28524 1880.557129
61.744785 1858.929321
73.683067 1868.76355
113.830803 1817.019287
168.470596 1831.88916
192.228973 1686.501343
198.559418 1611.965454
402.621979 1986.082642
468.156189 2788.294678
473.19754 1905.176392
483.181335 9996.094727
486.164307 2311.268311
501.190735 56321.613281
502.195831 3143.495361
END IONS
BEGIN IONS
SCANS=99
PEPMASS=501.19022
CHARGE=1
COLLISION_ENERGY=0.0
53.687511 1667.768799
54.019337 509.571045
55.686821 2280.41748
55.688732 9300.765625
55.800087 429.636047
64.97728 520.744019
104.912575 400.326843
125.300041 380.83139
131.491196 399.882782
147.482559 391.620911
189.054474 489.761353
197.008026 404.232513
203.106735 551.015625
215.070251 619.481628
227.070557 864.791016
243.100433 1778.034302
259.096252 1390.560059
346.084229 481.774384
443.148834 3281.708008
468.156769 15273.46875
473.196106 6868.317383
483.180176 48090.023438
END IONS
BEGIN IONS
SCANS=100
PEPMASS=197.15361
CHARGE=1
COLLISION_ENERGY=0.0
50.566521 1646.733521
57.069935 14871.172852
57.687809 1722.9646
61.231159 1750.145264
75.801987 1700.286621
77.656105 1701.887695
111.691528 1994.962646
139.349182 1607.174927
141.090958 16331.394531
156.448029 1793.257202
END IONS
BEGIN IONS
SCANS=101
PEPMASS=130.06458
CHARGE=1
COLLISION_ENERGY=0.0
75.249725 31314.283203
77.039116 57999.859375
103.054253 253155.84375
END IONS
BEGIN IONS
SCANS=102
PEPMASS=175.12297
CHARGE=1
COLLISION_ENERGY=0.0
40.086411 2103.318115
46.065186 14658.081055
58.518475 2124.048584
74.355476 1947.904541
76.795036 2061.328125
77.568283 1942.770752
130.065155 120964.171875
130.529007 1874.834595
192.407074 1893.558228
END IONS
BEGIN IONS
SCANS=103
PEPMASS=387.19455
CHARGE=1
COLLISION_ENERGY=0.0
55.054237 2397.302002
57.069946 13800.042969
67.832619 2187.384766
71.049194 10644.456055
83.049126 21781.884766
101.059822 7676.480957
147.117157 2086.802734
147.28479 1876.259888
169.84137 1763.427856
175.015533 89669.90625
196.378708 2123.55542
198.597519 1791.367798
227.04715 6032.758789
231.078262 12133.447266
275.068268 18461.037109
275.987274 1762.759766
279.571381 1764.844604
326.094696 1752.048462
331.104523 2389.600342
331.130737 155127.5625
340.919434 1885.594604
END IONS
BEGIN IONS
SCANS=104
PEPMASS=245.08084
CHARGE=1
COLLISION_ENERGY=0.0
52.402962 1844.746216
74.927437 1815.680664
87.529266 1886.423462
102.763313 2068.242188
107.049385 4417.564453
108.052582 2238.165039
135.044113 2748.524414
136.047119 3914.712646
138.199875 1896.010498
200.078644 2649.364014
END IONS
BEGIN IONS
SCANS=105
PEPMASS=265.04953
CHARGE=1
COLLISION_ENERGY=0.0
53.286133 2996.170654
55.808216 3141.327393
56.95591 3971.360352
60.230797 3339.913818
77.450439 3293.408936
81.163277 3180.987061
113.789223 3488.111816
119.114815 3129.214111
141.897171 2938.741211
191.028702 3163.891602
229.430298 3756.714844
END IONS
BEGIN IONS
SCANS=106
PEPMASS=156.06874
CHARGE=0
COLLISION_ENERGY=0.0
43.633411 1451.711548
53.939117 2530.812988
54.281857 1681.570557
78.969826 1737.042969
112.291847 2140.619385
112.976288 2342.088379
115.964142 4755.539551
130.065201 7471.856445
END IONS
BEGIN IONS
SCANS=107
PEPMASS=313.14478
CHARGE=1
COLLISION_ENERGY=0.0
51.132935 350.904297
57.06992 3702.802246
59.049156 1034.320068
80.947754 603.0047
91.054214 50570.253906
92.057594 407.342682
149.023331 21274.332031
152.911667 333.146332
159.080383 2172.071777
187.111862 931.931702
190.050232 386.00528
202.107239 351.436493
205.085938 648.420227
215.143005 3494.915771
237.680801 307.610779
END IONS
BEGIN IONS
SCANS=108
PEPMASS=164.01984
CHARGE=1
COLLISION_ENERGY=0.0
46.995033 97742.085938
62.989964 243831.078125
76.021576 108989.070312
77.005592 274889.78125
104.052925 77222.828125
105.036873 2686973.75
END IONS
BEGIN IONS
SCANS=109
PEPMASS=186.00177
CHARGE=1
COLLISION_ENERGY=0.0
55.934425 1590.515381
56.942303 1396.303589
90.947769 1202.723022
113.963692 16083.884766
131.974167 3430.737549
141.958679 5002.070312
159.969009 3269.568115
163.940536 1871.976562
END IONS
BEGIN IONS
SCANS=110
PEPMASS=198.14085
CHARGE=1
COLLISION_ENERGY=0.0
45.082279 1983.094971
46.028244 1632.944336
85.027367 1739.355347
85.98317 1746.531616
100.650078 1665.261597
155.085449 3377.197998
168.093643 1959.524048
END IONS
BEGIN IONS
SCANS=111
PEPMASS=435.24487
CHARGE=0
COLLISION_ENERGY=0.0
58.295383 1628.555786
64.461472 1912.546753
65.311325 1965.821655
69.033569 3043.92749
119.085564 28185.244141
120.088882 19128.210938
121.09227 5786.257812
135.080704 7219.149414
136.084 9020.831055
169.395615 1971.629761
338.067352 1661.801147
357.563324 1682.076538
418.221375 3419.310059
END IONS
BEGIN IONS
SCANS=112
PEPMASS=203.09464
CHARGE=0
COLLISION_ENERGY=0.0
48.81287 1895.994873
54.071091 1943.512695
55.017796 6224.135254
69.033325 3093.260498
75.574524 2129.738281
130.065094 935412.0
143.072952 71686.671875
144.080902 44042.882812
186.091293 331149.40625
END IONS
BEGIN IONS
SCANS=113
PEPMASS=204.1019
CHARGE=1
COLLISION_ENERGY=0.0
46.523262 7223.197266
52.099148 6274.524902
55.017887 54492.988281
60.318592 6109.816406
69.033363 16409.933594
117.057404 37715.8125
130.065109 373839.40625
131.06842 85182.90625
144.080841 291116.4375
158.09642 234732.5
168.080795 332187.40625
186.091278 3308769.25
187.094727 41966.148438
END IONS
BEGIN IONS
SCANS=114
PEPMASS=186.09079
CHARGE=1
COLLISION_ENERGY=0.0
46.52232 803.585449
46.523373 964.032715
55.017879 15318.632812
55.93441 2938.388184
69.033554 2474.689697
113.963715 7606.12207
117.057236 5789.108398
130.065109 74511.359375
144.08078 39708.816406
158.096436 34672.792969
168.08078 59488.8125
END IONS
BEGIN IONS
SCANS=115
PEPMASS=254.05791
CHARGE=0
COLLISION_ENERGY=0.0
63.764927 4562.798828
63.767303 9370.157227
67.017906 12784.661133
68.997215 5010.521973
103.054291 13370.316406
129.033585 12543.705078
147.044144 13752.720703
153.018295 88973.78125
171.029099 10802.833008
END IONS
BEGIN IONS
SCANS=116
PEPMASS=255.06519
CHARGE=1
COLLISION_ENERGY=0.0
63.767334 3977.308105
67.0177 5218.553711
68.996582 3271.979492
87.051575 3324.685791
109.101059 4766.972168
129.033234 4656.967285
139.075333 3906.453613
153.018204 23908.898438
182.445526 2791.599121
195.138214 11756.408203
END IONS
BEGIN IONS
SCANS=117
PEPMASS=487.34125
CHARGE=1
COLLISION_ENERGY=0.0
81.069885 6474.342285
95.085564 12243.776367
107.085548 12384.301758
119.085526 20066.119141
133.101212 24723.953125
145.101273 17813.068359
159.116943 16074.816406
187.148224 27433.960938
199.148148 16263.15918
201.163849 14756.113281
217.158829 18346.117188
235.169434 15045.035156
247.169525 13366.282227
261.184937 9213.027344
309.22287 1741.969116
321.25824 3142.490967
367.263641 4714.836426
393.315704 6717.462891
405.315216 18755.771484
421.31015 10069.835938
423.325684 6625.791504
433.310547 6140.661133
451.320953 20852.550781
469.332001 6036.903809
END IONS
BEGIN IONS
SCANS=118
PEPMASS=527.33429
CHARGE=1
COLLISION_ENERGY=0.0
58.59362 16530.492188
66.545624 1863.532471
72.301773 2072.612549
74.427292 1818.917236
77.978157 1857.323486
86.854286 1749.602417
160.120239 1887.463379
245.802826 1681.706421
269.205048 1912.467407
270.609589 1701.865723
483.343018 5718.583008
END IONS
BEGIN IONS
SCANS=119
PEPMASS=469.33124
CHARGE=1
COLLISION_ENERGY=0.0
52.148647 2637.264404
81.069939 3519.342529
95.085754 5140.499023
105.069939 5160.992188
107.085655 7403.962891
119.085632 9122.358398
121.101204 5449.266602
173.132782 6316.33252
175.148056 7482.254395
177.163757 6586.431641
187.148148 7614.160645
201.1642 6612.323242
203.179596 7704.043945
235.16983 4514.253906
367.264526 4548.075195
387.305115 3144.347656
405.315338 15153.02832
421.311005 4115.164551
423.326508 14133.521484
433.309204 6284.171387
451.32132 24038.974609
END IONS
BEGIN IONS
SCANS=120
PEPMASS=516.12677
CHARGE=0
COLLISION_ENERGY=0.0
58.834267 1647.294556
70.479393 2116.281006
74.058075 1669.018066
81.107742 1704.546143
89.038574 3206.261963
93.867775 2203.008545
117.03344 4179.767578
135.044205 7179.274414
145.028381 11248.56543
163.032486 2956.062012
163.039047 140253.171875
164.042267 10927.421875
204.219193 1752.261841
251.070206 3107.688477
252.073868 3676.779053
296.062531 4832.351074
318.442963 1899.668945
319.082001 2988.058105
323.055267 2153.357422
324.058624 6848.227051
450.650604 1834.676392
492.712494 2270.259521
499.123779 5397.884766
533.406982 2028.232422
END IONS
BEGIN IONS
SCANS=121
PEPMASS=517.13403
CHARGE=1
COLLISION_ENERGY=0.0
60.969452 803.846558
61.969257 839.201599
80.91552 859.928833
89.038712 3293.362305
107.04911 1855.345093
117.033638 8254.232422
135.044113 27778.53125
145.028519 22790.863281
163.021133 2443.312988
163.039032 317773.25
164.042618 5108.334473
222.283051 1049.990112
251.710541 741.518127
319.081055 6371.418457
337.092255 6093.500488
344.810272 966.386658
363.866821 774.428711
499.123108 11898.198242
500.128357 979.319763
END IONS
BEGIN IONS
SCANS=122
PEPMASS=499.12292
CHARGE=1
COLLISION_ENERGY=0.0
55.458981 2319.399414
67.05426 2623.407959
83.049187 2815.027588
89.038788 2745.967041
95.049088 13071.616211
117.033417 15459.860352
135.044067 44760.910156
145.028503 61098.324219
163.021103 7359.300293
163.039017 829946.0
164.042694 8032.919434
181.049515 3793.988037
186.054916 2717.546631
281.651672 2371.209961
319.081451 140035.8125
320.085785 2688.171875
386.156921 2016.394409
END IONS
BEGIN IONS
SCANS=123
PEPMASS=539.11597
CHARGE=1
COLLISION_ENERGY=0.0
59.900967 2510.658203
59.902687 4661.543945
65.648369 1897.563477
67.125404 1892.238403
78.399063 1920.770386
81.291939 1954.147827
121.489586 2083.791016
145.028854 2644.052246
145.19899 2038.072266
163.039139 13086.136719
163.046478 2343.57373
185.020584 3004.87207
215.053406 2620.452637
249.644409 2164.944824
253.50296 1815.445557
359.074738 8913.5
377.084686 26023.169922
521.104431 2735.621094
END IONS
BEGIN IONS
SCANS=124
PEPMASS=121.06479
CHARGE=1
COLLISION_ENERGY=0.0
43.017887 11456.615234
55.017895 28879.621094
91.054237 51109.597656
93.069878 87972.585938
END IONS
BEGIN IONS
SCANS=125
PEPMASS=103.05367
CHARGE=0
COLLISION_ENERGY=0.0
44.049507 3610.383789
58.065151 4876.160156
77.038643 5308.937988
END IONS
BEGIN IONS
SCANS=126
PEPMASS=163.03842
CHARGE=1
COLLISION_ENERGY=0.0
44.553986 1725.112915
50.539742 1769.744995
52.278145 1676.848267
57.92741 1684.155762
63.536495 1824.900024
67.293488 1730.145752
114.518188 1575.165283
121.028374 24708.400391
137.349655 1704.368164
END IONS
BEGIN IONS
SCANS=127
PEPMASS=227.17702
CHARGE=1
COLLISION_ENERGY=0.0
57.687424 1772.15918
63.324928 1660.384033
69.069923 4447.710449
90.744011 1607.662964
96.080841 12077.529297
114.091301 13693.375
164.03595 1821.181763
164.695404 1682.015747
209.164597 11413.620117
END IONS
BEGIN IONS
SCANS=128
PEPMASS=216.04225
CHARGE=0
COLLISION_ENERGY=0.0
49.354858 1737.084839
53.250652 1867.408691
54.262974 3128.146973
58.128128 2450.916016
67.837997 2172.530273
115.054283 14197.380859
117.069702 7856.066895
173.023163 24630.345703
173.059753 31585.476562
174.031265 32079.701172
END IONS
BEGIN IONS
SCANS=129
PEPMASS=217.04953
CHARGE=1
COLLISION_ENERGY=0.0
54.263092 4877.375
115.05423 19033.185547
117.069778 9257.34375
143.049118 8002.389648
161.059616 20223.460938
173.059692 48879.828125
174.031311 39417.851562
END IONS
BEGIN IONS
SCANS=130
PEPMASS=433.0918
CHARGE=0
COLLISION_ENERGY=0.0
55.251434 1785.737915
61.338814 1658.023438
62.321014 1574.562988
73.748772 1604.469482
95.842545 1919.045898
144.847519 1973.90918
160.172852 1729.099731
196.032883 1928.866211
202.026276 3592.384033
217.049728 20641.681641
227.274765 2068.914307
279.473236 1717.218628
311.098602 1722.439209
END IONS
BEGIN IONS
SCANS=131
PEPMASS=271.06009
CHARGE=1
COLLISION_ENERGY=0.0
51.074913 13390.871094
51.233185 14721.805664
55.1572 14280.883789
57.737907 12581.896484
67.766258 31289.052734
95.871117 14336.408203
119.049187 63496.09375
122.519211 14925.871094
153.018234 156384.25
205.613663 14863.453125
229.049438 17391.498047
END IONS
BEGIN IONS
SCANS=132
PEPMASS=290.17508
CHARGE=1
COLLISION_ENERGY=0.0
67.054268 69454.195312
68.855652 47424.816406
91.054192 84424.054688
93.069893 1102155.625
121.064445 56819.421875
124.112091 4264701.0
125.120155 73597.90625
171.477692 42283.746094
202.064056 41886.425781
260.16449 78189.539062
309.612579 37605.15625
END IONS
BEGIN IONS
SCANS=133
PEPMASS=272.16394
CHARGE=2
COLLISION_ENERGY=0.0
67.054253 1352.650757
91.054161 3336.730469
93.069832 22766.414062
95.08551 1166.251099
124.11203 70803.054688
125.115311 4258.100586
205.101318 952.723206
248.900513 563.466858
252.672256 362.669708
399.173431 433.187134
420.216949 37644.574219
421.220398 9143.727539
430.505249 394.061401
490.857574 354.403778
543.583435 405.199066
END IONS
BEGIN IONS
SCANS=134
PEPMASS=327.14706
CHARGE=0
COLLISION_ENERGY=0.0
51.289989 2086.649414
57.352974 2080.515869
69.355301 2186.36792
77.968475 2321.405518
82.820396 2308.101562
83.605789 2064.840576
177.069901 22217.271484
205.064911 138780.828125
233.059875 86254.304688
237.091125 507456.375
265.086029 1071686.5
266.093903 62224.878906
282.088806 125247.914062
297.112244 567396.8125
END IONS
BEGIN IONS
SCANS=135
PEPMASS=328.15433
CHARGE=1
COLLISION_ENERGY=0.0
65.067734 42452.972656
65.252251 49086.535156
75.934036 40221.527344
78.0867 46569.492188
94.252945 41124.050781
104.811554 41533.292969
131.655563 41758.511719
148.438461 37846.671875
177.070068 104290.398438
205.064941 702037.9375
233.059845 507266.71875
237.091141 2879056.5
265.085999 6394490.0
266.093445 333617.375
282.089081 719214.0625
297.112213 3973895.75
END IONS
BEGIN IONS
SCANS=136
PEPMASS=410.17294
CHARGE=0
COLLISION_ENERGY=0.0
54.256645 2481.439941
86.72406 2794.45459
88.777603 7174.119629
88.781403 11848.367188
89.824509 2514.274658
102.797379 2667.665527
140.066879 2704.743652
157.497559 2475.603516
167.034195 3358.739014
219.159515 3086.670654
271.060333 190115.78125
272.068146 162200.078125
284.031769 194880.171875
297.039551 179646.671875
299.055084 941424.125
322.083771 224793.953125
337.107239 683048.125
355.117462 6524871.5
END IONS
BEGIN IONS
SCANS=137
PEPMASS=411.18021
CHARGE=1
COLLISION_ENERGY=0.0
57.537479 23582.734375
80.745407 21261.847656
112.619705 21013.076172
154.524841 23071.714844
154.79628 24204.933594
188.608612 24622.453125
271.060059 210639.625
272.067657 211949.25
284.031738 205054.109375
299.054993 1044561.0625
322.083344 245201.34375
337.107239 790710.5625
355.117615 7521245.5
356.120544 117917.078125
END IONS
BEGIN IONS
SCANS=138
PEPMASS=446.0849
CHARGE=1
COLLISION_ENERGY=0.0
67.763741 1186.255371
67.766289 2302.075684
73.028427 2107.780029
85.028442 3356.847168
113.023453 2079.983643
123.008087 1670.372437
131.034088 1734.761719
168.00528 2780.686279
169.013016 1169.649048
186.016052 2308.946777
270.05246 160222.234375
271.021484 8260.123047
271.02951 7808.566406
271.059967 1108745.875
271.098694 7455.418945
272.063171 7536.26123
333.82431 625.056885
334.726624 642.230652
353.37561 549.947876
428.070923 638.871887
END IONS
BEGIN IONS
SCANS=139
PEPMASS=447.09219
CHARGE=1
COLLISION_ENERGY=0.0
57.731007 2125.99585
63.386658 2221.216797
67.765976 2473.917236
85.028366 5576.367188
113.023186 3262.622559
115.650429 2086.17041
123.008102 2065.728027
131.997711 1944.870117
150.66127 1841.804443
253.049881 5323.404297
271.021973 9554.751953
271.060059 1354773.5
271.090454 6069.068359
271.098663 9024.043945
272.063385 27939.658203
337.3479 2042.762207
END IONS
BEGIN IONS
SCANS=140
PEPMASS=915.15906
CHARGE=1
COLLISION_ENERGY=0.0
102.732872 1843.189087
135.986389 1599.983276
205.574188 1922.691772
214.781906 1795.125488
273.154266 2121.067139
291.008179 2148.123291
291.025055 10243.673828
292.030731 6236.335938
293.042908 23669.353516
469.074188 61348.335938
470.078064 2969.240723
563.082947 6261.529297
END IONS
BEGIN IONS
SCANS=141
PEPMASS=469.07413
CHARGE=1
COLLISION_ENERGY=0.0
52.119999 1962.491089
58.417515 1814.186035
63.248093 1786.372925
64.450928 1671.924316
87.126488 1832.738525
122.224396 1729.883057
148.883667 1706.106934
164.318054 1710.546631
181.162567 1533.961304
271.060425 9596.476562
291.025757 2663.283447
292.030273 4489.369629
293.042419 90234.046875
293.058228 1135.236572
END IONS
BEGIN IONS
SCANS=142
PEPMASS=466.14752
CHARGE=1
COLLISION_ENERGY=0.0
51.110657 1634.546875
53.304901 1772.403931
63.124813 1827.295776
97.94915 1919.442017
107.756203 1881.511597
124.156075 1913.484741
125.826332 1945.442261
141.927704 1729.750488
163.783646 1857.236816
209.261261 1868.600586
494.630768 2079.967285
495.854156 1774.925781
END IONS
BEGIN IONS
SCANS=143
PEPMASS=449.14368
CHARGE=1
COLLISION_ENERGY=0.0
55.017872 16775.410156
79.054291 22604.263672
91.054268 32557.037109
93.06987 98640.828125
103.054214 190849.734375
121.028435 97226.28125
121.064796 256886.5625
131.049164 105792.601562
149.059723 128916.164062
193.260757 2875.360596
218.028229 2694.365723
227.792984 2994.044189
269.081207 18273.208984
271.49057 3311.474854
287.091553 12977.732422
288.964691 3637.60376
END IONS
BEGIN IONS
SCANS=144
PEPMASS=955.28424
CHARGE=1
COLLISION_ENERGY=0.0
117.697411 1981.083252
168.684738 1917.135254
182.241409 2037.19751
204.540543 1703.320068
268.846863 1831.852417
343.514191 2060.842529
470.166901 1936.396729
489.136841 89916.71875
490.138672 2508.903076
END IONS
BEGIN IONS
SCANS=145
PEPMASS=489.13672
CHARGE=1
COLLISION_ENERGY=0.0
54.34753 16005.608398
54.34938 64248.28125
58.026745 3124.075439
78.556023 3073.908203
91.284416 3604.198486
122.286568 4160.99707
162.175903 2941.686768
182.377563 3132.617432
185.042191 5974.986816
189.052032 4186.072266
203.052612 35678.347656
225.810715 3228.157471
234.36998 3080.094238
309.073273 11968.501953
327.084198 19027.904297
351.105316 17535.738281
408.363403 3449.486572
END IONS
BEGIN IONS
SCANS=146
PEPMASS=431.13364
CHARGE=0
COLLISION_ENERGY=0.0
56.365849 2006.952515
59.179226 1658.792114
62.037682 1623.858887
67.087631 1734.106201
81.033707 1783.925049
115.821609 1805.999268
121.028481 22630.318359
124.034264 1960.572876
129.034439 2070.274414
131.049103 20884.884766
149.060074 1830.544678
203.660233 1719.615479
240.160706 1585.740723
263.275635 1695.577026
269.081329 2669.842041
284.906555 2008.231201
END IONS
BEGIN IONS
SCANS=147
PEPMASS=505.11066
CHARGE=1
COLLISION_ENERGY=0.0
55.122692 408.766022
56.124172 695.37854
66.858139 377.139374
68.121681 330.474609
81.18409 387.125977
88.96405 356.141602
130.544296 326.538513
134.020676 342.381653
165.562454 332.389496
213.007507 366.364075
301.846466 339.145264
355.177429 319.945526
364.516571 366.192505
380.964203 314.292145
442.731628 339.038452
END IONS
BEGIN IONS
SCANS=148
PEPMASS=135.08044
CHARGE=0
COLLISION_ENERGY=0.0
44.098644 1911.008423
91.054298 31997.707031
105.069939 24344.003906
107.085602 327603.09375
108.088921 13007.953125
END IONS
BEGIN IONS
SCANS=149
PEPMASS=184.98555
CHARGE=1
COLLISION_ENERGY=0.0
42.334206 364.402405
58.942707 887.765381
99.969086 3065.908936
116.971909 11732.163086
117.979713 32065.091797
139.9879 9361.908203
140.995743 25724.263672
161.969589 5899.932129
202.00058 979.318726
END IONS
BEGIN IONS
SCANS=150
PEPMASS=153.1274
CHARGE=0
COLLISION_ENERGY=0.0
43.017902 10010.78125
69.069992 13528.660156
81.069893 11185.232422
93.06987 7124.160156
107.085571 10844.613281
109.101212 8156.294434
135.116852 39677.640625
END IONS
BEGIN IONS
SCANS=151
PEPMASS=163.07536
CHARGE=1
COLLISION_ENERGY=0.0
45.033527 1096.829712
55.017872 14321.694336
57.033543 1786.60791
79.054214 1265.326782
105.069847 4818.890137
107.049126 11014.660156
133.064728 2404.637939
135.080444 9626.189453
145.064758 4293.287109
END IONS
BEGIN IONS
SCANS=152
PEPMASS=284.06848
CHARGE=0
COLLISION_ENERGY=0.0
54.140747 2305.882812
55.047234 2739.031006
68.997032 4291.438477
71.269974 17231.203125
118.04126 32040.800781
123.044121 83840.34375
149.023346 100462.25
152.010452 178227.109375
153.01828 56038.511719
170.021011 66128.898438
179.033981 34120.410156
229.085999 229301.640625
242.05751 128230.726562
253.049744 155211.484375
END IONS
BEGIN IONS
SCANS=153
PEPMASS=285.07574
CHARGE=1
COLLISION_ENERGY=0.0
50.387028 36996.710938
57.957088 32392.84375
62.615322 30721.167969
71.270073 44803.460938
99.376244 39350.089844
123.04409 238401.296875
149.023483 173252.640625
152.010422 542676.0625
153.018158 172851.78125
170.021118 101547.585938
179.034027 100656.765625
229.086365 442964.34375
242.057465 247478.21875
253.049667 310939.59375
END IONS
BEGIN IONS
SCANS=154
PEPMASS=591.12616
CHARGE=1
COLLISION_ENERGY=0.0
86.578125 1650.497314
114.515495 1724.502075
127.898209 2052.279541
130.766891 1948.228638
140.298645 1849.601807
144.484482 1931.673828
180.604614 1683.140137
307.057617 2607.709473
343.067322 4631.020508
365.731018 1919.644653
386.247314 2298.223877
609.126038 2666.705566
END IONS
BEGIN IONS
SCANS=155
PEPMASS=307.05768
CHARGE=0
COLLISION_ENERGY=0.0
50.841526 1554.588989
52.882019 1497.834473
53.884853 1503.707642
58.242119 1720.590454
66.080864 1697.543335
76.98291 1567.654785
115.670593 2086.490479
118.963814 1838.641235
137.758606 1516.84668
151.40094 1963.010986
189.846985 1796.989624
213.498749 1932.869263
217.157974 1717.127075
217.698074 1486.079346
245.233749 1737.330078
245.941635 1512.909912
328.947449 1683.188232
END IONS
BEGIN IONS
SCANS=156
PEPMASS=306.20636
CHARGE=1
COLLISION_ENERGY=0.0
55.648514 252211.140625
69.069992 791891.8125
81.070145 376006.3125
109.101242 689124.3125
135.117264 1318716.5
137.059799 85657960.0
138.063202 809802.125
153.127609 1623730.25
170.154144 2302240.0
182.15419 3063234.75
227.551834 275336.40625
257.682556 221865.390625
260.576111 255724.84375
285.405762 274644.09375
END IONS
BEGIN IONS
SCANS=157
PEPMASS=633.38739
CHARGE=1
COLLISION_ENERGY=0.0
73.197998 1879.451538
89.657333 2043.879883
138.094025 1929.299194
164.184143 1893.960449
164.949402 1679.95752
328.162903 3039.023438
328.188507 143578.46875
328.21405 3469.547607
329.19397 2962.291016
589.416077 2190.641357
END IONS
BEGIN IONS
SCANS=158
PEPMASS=328.18832
CHARGE=1
COLLISION_ENERGY=0.0
58.486305 1683.992554
59.22049 1658.039307
83.501083 1730.444336
101.61441 1918.744751
124.195328 1777.022461
126.264595 1710.229004
150.090439 1733.127441
152.238861 1872.114624
227.272446 1667.442383
279.594635 1948.590698
END IONS
BEGIN IONS
SCANS=159
PEPMASS=611.40546
CHARGE=1
COLLISION_ENERGY=0.0
69.069908 12793.167969
71.705284 9151.367188
73.046822 9981.81543
122.036293 27536.71875
133.10141 20164.388672
137.059769 2298995.5
153.127457 22151.5625
170.154068 49727.71875
182.154022 115820.875
306.206635 315816.71875
306.229126 13909.917969
355.06955 12072.576172
440.581055 6942.248535
573.436157 7356.577637
END IONS
BEGIN IONS
SCANS=160
PEPMASS=344.16226
CHARGE=0
COLLISION_ENERGY=0.0
63.010632 1587.893311
72.183075 1567.474121
98.292076 1553.733765
186.047836 2109.290527
194.960205 1894.377441
229.996445 1656.843506
235.208862 1882.243408
263.844421 1737.926758
264.258331 1697.092041
292.120819 1769.686035
END IONS
BEGIN IONS
SCANS=161
PEPMASS=327.10745
CHARGE=1
COLLISION_ENERGY=0.0
51.184502 1737.018066
57.070011 3299.182617
61.190636 1731.015015
80.966354 1767.814453
82.948082 1961.411743
111.080597 1858.019897
125.614273 2139.148193
129.743973 1876.748657
158.439255 2027.807495
184.549881 1935.156616
189.090622 2043.745483
309.097443 2560.454346
END IONS
BEGIN IONS
SCANS=162
PEPMASS=675.18958
CHARGE=1
COLLISION_ENERGY=0.0
83.606445 1787.127808
85.218109 2096.241211
86.999817 1715.451416
134.951294 2045.334595
135.448242 1641.781372
138.215897 1751.161499
150.741486 1695.422119
188.378555 1760.84375
220.973938 1863.273071
336.165344 1609.624878
349.089386 18829.396484
394.534851 2209.693359
591.256897 1803.674805
END IONS
BEGIN IONS
SCANS=163
PEPMASS=354.09509
CHARGE=0
COLLISION_ENERGY=0.0
56.012844 2044.26123
59.182903 1808.890381
73.005219 1858.039917
73.692841 1841.552368
83.049133 3990.101074
85.028366 2137.504395
111.044075 2268.834961
134.03627 43398.152344
135.04422 2828.20874
145.028305 4071.188721
162.031296 22743.707031
163.039032 82637.578125
180.041702 3256.252686
217.044281 2156.7146
245.460617 1599.500977
306.796509 1797.572754
323.358002 1727.607666
END IONS
BEGIN IONS
SCANS=164
PEPMASS=355.10236
CHARGE=1
COLLISION_ENERGY=0.0
51.09705 1950.94873
69.42984 2214.047363
83.049141 2587.863525
89.03878 3416.635986
117.033478 7884.47168
134.036331 4143.187012
135.044373 27042.048828
145.028564 34500.722656
163.039124 568838.3125
164.042603 7213.650391
285.009033 2881.59082
END IONS
BEGIN IONS
SCANS=165
PEPMASS=731.17938
CHARGE=1
COLLISION_ENERGY=0.0
87.703598 1752.768799
122.540695 1767.737549
149.435608 1832.855713
175.98671 1898.423096
178.579041 2068.276123
205.249496 1776.95166
310.60321 2074.092773
377.084747 33927.703125
END IONS
BEGIN IONS
SCANS=166
PEPMASS=377.08429
CHARGE=1
COLLISION_ENERGY=0.0
59.201427 651.476135
85.131783 614.633362
94.273003 684.373352
135.005386 748.481445
163.039062 3504.181641
179.031433 2480.376221
185.020935 5940.832031
197.042282 4794.414062
215.052811 14764.875
331.078217 1595.825806
359.073761 6961.408203
END IONS
BEGIN IONS
SCANS=167
PEPMASS=372.15729
CHARGE=0
COLLISION_ENERGY=0.0
53.557354 2133.558105
121.064865 59478.023438
137.059753 2185729.75
149.059784 63613.328125
151.07547 225665.359375
152.083328 65543.890625
177.054749 41188.09375
177.091141 225487.40625
217.08606 18517.166016
219.101791 34770.773438
237.112381 110735.15625
274.099365 18146.259766
277.122314 17489.777344
295.13324 54028.597656
305.117493 234350.296875
323.128052 73167.359375
337.143707 100420.984375
355.154358 116135.445312
END IONS
BEGIN IONS
SCANS=168
PEPMASS=373.16455
CHARGE=1
COLLISION_ENERGY=0.0
65.494736 1275.337769
121.064789 42807.121094
137.059692 1644568.375
149.059753 47901.011719
151.075394 152677.5
165.054657 32200.513672
177.09108 156230.65625
219.101624 29626.904297
237.112305 74434.585938
274.098969 17071.984375
295.133057 39456.867188
305.11734 167079.421875
306.12442 17568.164062
323.12793 50097.6875
337.143585 76532.046875
355.154297 88715.6875
END IONS
BEGIN IONS
SCANS=169
PEPMASS=355.15344
CHARGE=1
COLLISION_ENERGY=0.0
55.018066 2680.322021
91.054237 11434.998047
121.06485 163122.109375
137.059799 185172.8125
149.059769 229107.0
151.075485 126232.570312
177.054764 170689.296875
177.09108 632139.0
235.111832 45176.703125
263.106903 60660.050781
274.099182 65238.285156
277.122345 53715.585938
295.133118 152500.59375
305.117432 673891.875
323.12796 264528.09375
337.143768 162112.171875
END IONS
BEGIN IONS
SCANS=170
PEPMASS=767.30377
CHARGE=1
COLLISION_ENERGY=0.0
80.577934 616.81543
81.370918 568.080322
87.188728 551.21582
95.833076 784.298401
122.854149 792.802795
147.823853 593.311584
159.041138 797.475098
161.647552 752.874207
183.365234 700.924255
198.899673 740.215454
200.508606 663.889893
226.746613 533.462524
239.724106 598.533813
381.229706 724.062561
385.207733 589.328979
395.146606 141646.5625
395.213531 999.165771
396.149475 5462.78125
424.823822 589.122925
442.249451 569.907166
END IONS
BEGIN IONS
SCANS=171
PEPMASS=395.14651
CHARGE=1
COLLISION_ENERGY=0.0
58.198288 1952.569946
65.673676 1704.941284
71.558357 1796.23645
72.844528 1693.332764
82.780579 2011.585205
108.262642 1715.841797
127.790535 2088.668701
150.365555 1903.370728
159.041687 10325.166016
160.045197 5212.76416
168.679657 1855.466064
268.698944 1795.563232
278.149261 1936.018066
288.575684 1793.459229
293.1875 2004.56897
330.470978 1782.146606
331.788483 1987.037842
END IONS
BEGIN IONS
SCANS=172
PEPMASS=337.14343
CHARGE=0
COLLISION_ENERGY=0.0
60.752945 413.056152
75.044083 2452.57666
91.054466 477.693817
145.065338 1269.293335
151.075546 4529.679199
161.059891 2706.223633
165.090973 2616.792236
175.0755 2218.483643
179.070282 4357.374512
201.091156 36594.765625
274.099152 30472.337891
277.122559 29587.148438
291.101807 31975.169922
305.117432 94160.992188
306.125153 39693.15625
END IONS
BEGIN IONS
SCANS=173
PEPMASS=411.12045
CHARGE=1
COLLISION_ENERGY=0.0
53.151688 666.136597
64.650124 638.290283
70.388405 705.524292
71.015671 750.090759
81.334099 631.753479
142.171936 636.877686
257.58374 683.931519
304.893494 607.528992
315.086823 682.113586
379.116089 869.651245
END IONS
BEGIN IONS
SCANS=174
PEPMASS=657.06982
CHARGE=1
COLLISION_ENERGY=0.0
77.996574 1788.144043
79.898125 1894.002563
91.348404 1803.253906
109.328812 2052.28418
162.208923 1881.850952
168.699844 1916.846436
177.019821 1894.023804
194.521027 1693.537476
276.824799 1911.852783
299.015045 3428.186035
343.0065 3482.023682
361.01709 18344.234375
403.029694 5017.873535
476.764832 2231.939453
487.048492 49026.316406
511.748718 1854.425537
531.598572 1723.371948
534.975342 1738.113892
629.679321 1731.791016
END IONS
BEGIN IONS
SCANS=175
PEPMASS=147.04405
CHARGE=1
COLLISION_ENERGY=0.0
44.562813 1661.757935
47.850269 1923.861816
50.413864 1693.064209
55.826435 1840.340942
69.867775 1859.853149
91.054245 4721.393066
103.053993 13087.09082
123.964371 3448.06665
END IONS
BEGIN IONS
SCANS=176
PEPMASS=171.13795
CHARGE=1
COLLISION_ENERGY=0.0
46.065166 15536.985352
57.069962 5421.870117
69.069908 21626.3125
72.044479 7204.868164
83.085564 8446.875
89.070961 11040.882812
135.116974 12216.817383
153.127411 14195.845703
189.414627 1604.382202
END IONS
BEGIN IONS
SCANS=177
PEPMASS=153.12685
CHARGE=1
COLLISION_ENERGY=0.0
43.017868 2018.724487
57.033623 3428.642578
69.069908 9988.799805
81.070099 3437.628418
95.085579 3837.732666
107.08564 5723.587402
112.087021 3975.303467
135.116867 9076.450195
END IONS
BEGIN IONS
SCANS=178
PEPMASS=341.26865
CHARGE=1
COLLISION_ENERGY=0.0
50.269669 2047.970703
52.242481 1711.560181
53.405739 1791.407349
72.044395 7952.158203
72.336624 1730.445679
84.299713 1777.79187
131.336075 1775.782471
135.027176 1779.823242
168.217789 1582.082153
179.384659 1849.418701
247.87915 1657.218506
311.378662 1701.499512
END IONS
BEGIN IONS
SCANS=179
PEPMASS=219.1738
CHARGE=1
COLLISION_ENERGY=0.0
69.069939 3987.388672
93.069946 4498.500488
107.085487 7672.67334
121.101173 9122.764648
135.116943 8915.405273
145.101334 5361.036621
159.117081 6098.45166
163.111877 4878.389648
191.179214 3533.463135
201.163986 7154.723145
END IONS
BEGIN IONS
SCANS=180
PEPMASS=254.05791
CHARGE=0
COLLISION_ENERGY=0.0
55.017826 4542.328125
63.765156 4769.365723
63.76741 8006.268066
66.92112 2600.792969
91.054222 14604.452148
137.023346 117985.25
145.028427 25873.287109
157.064835 19029.193359
171.080139 12407.289062
181.064865 42836.726562
199.075455 233068.015625
227.070374 132104.25
237.054871 42507.472656
END IONS
BEGIN IONS
SCANS=181
PEPMASS=255.06519
CHARGE=1
COLLISION_ENERGY=0.0
63.189308 4994.01709
63.765343 5720.931641
66.015518 5313.11084
94.321968 5101.660645
129.070374 6256.253418
137.023331 73155.960938
145.028732 10380.797852
153.069534 11926.704102
157.064484 8933.946289
181.064743 14472.168945
199.075409 133627.15625
227.070557 68433.492188
237.054489 27883.958984
END IONS
BEGIN IONS
SCANS=182
PEPMASS=531.10504
CHARGE=1
COLLISION_ENERGY=0.0
69.169373 776.741211
94.176224 822.228333
102.114883 879.884949
130.493668 880.390503
133.542526 840.039917
164.463181 809.322327
169.973206 817.188965
272.94165 840.153076
277.047241 186350.515625
278.049866 3078.315918
314.667023 853.160156
318.073547 1496.211792
452.315979 1037.420044
END IONS
BEGIN IONS
SCANS=183
PEPMASS=277.04712
CHARGE=0
COLLISION_ENERGY=0.0
51.522942 491.496948
55.647491 456.187683
57.06992 4822.726562
79.563248 507.565399
106.200455 516.939697
108.808319 526.597046
127.259598 513.34021
141.513275 520.293945
179.106522 3979.870117
219.138153 889.055603
221.695343 638.675964
235.169342 21947.201172
301.112915 568.682373
END IONS
BEGIN IONS
SCANS=184
PEPMASS=293.02106
CHARGE=1
COLLISION_ENERGY=0.0
54.462559 1749.169434
58.411358 1605.6604
68.750343 1441.516846
69.753487 1671.105713
72.164993 1480.287109
118.560478 1569.835083
130.358459 1608.943726
166.492157 1649.765259
172.971725 1657.717041
172.982483 1623.408081
196.42276 1686.361328
END IONS
BEGIN IONS
SCANS=185
PEPMASS=308.22202
CHARGE=1
COLLISION_ENERGY=0.0
57.069965 28536.001953
69.069931 56361.835938
71.085571 31880.787109
81.06987 123180.539062
122.036232 103649.914062
137.059723 11077117.0
137.0737 76603.4375
137.132507 81984.375
172.169724 206248.296875
184.169693 373688.84375
188.193726 7813.45459
END IONS
BEGIN IONS
SCANS=186
PEPMASS=637.4187
CHARGE=1
COLLISION_ENERGY=0.0
77.083267 1811.06897
89.212471 1670.26123
108.860634 1821.581787
113.677917 1869.869385
133.523132 1880.553101
142.017273 1791.211182
144.68396 1828.94104
172.882568 1811.579834
223.793152 1982.460327
225.602402 1866.810059
243.947525 2054.37085
305.53064 2094.320068
327.723511 1983.321655
330.204224 87398.039062
330.229431 3911.279541
331.205963 2637.023926
379.068848 1933.181885
393.563629 1732.213501
END IONS
BEGIN IONS
SCANS=187
PEPMASS=330.20395
CHARGE=1
COLLISION_ENERGY=0.0
57.026527 1628.890869
57.028736 1672.970947
68.208961 1801.170654
98.808601 1995.521362
104.118088 1709.482422
111.378906 1721.820435
128.379074 1986.470215
147.613602 2055.962402
164.666367 1657.213379
232.908035 2046.035278
END IONS
BEGIN IONS
SCANS=188
PEPMASS=615.43677
CHARGE=1
COLLISION_ENERGY=0.0
81.069969 59090.621094
122.036148 64738.765625
137.046097 43843.8125
137.059784 6636148.5
138.063278 74416.757812
172.169434 79589.898438
184.169708 346269.34375
308.19931 33328.667969
308.222351 1029776.1875
308.245789 20803.908203
309.225891 15760.220703
422.867767 14349.736328
521.213623 15631.670898
END IONS
BEGIN IONS
SCANS=189
PEPMASS=354.09509
CHARGE=0
COLLISION_ENERGY=0.0
53.515015 1751.144775
57.731907 1585.831299
69.625572 1771.748047
72.941391 1816.249023
123.04409 5372.344238
124.047615 3832.645996
134.03627 23296.748047
135.044037 2199.446045
162.031418 15128.014648
163.038895 20318.572266
247.60675 1787.091919
315.039734 1716.269653
END IONS
BEGIN IONS
SCANS=190
PEPMASS=355.10236
CHARGE=1
COLLISION_ENERGY=0.0
50.274818 1803.437744
52.980568 1779.790527
71.141289 1714.442261
73.046738 2729.195557
85.957443 1966.428711
106.523514 1799.279541
129.32016 1816.421143
135.044403 4360.93457
142.261322 1772.564331
145.028412 5993.546387
163.039001 69969.0625
200.419861 1660.496582
285.00946 2481.512695
285.509796 1811.734131
END IONS
BEGIN IONS
SCANS=191
PEPMASS=377.08429
CHARGE=1
COLLISION_ENERGY=0.0
54.961792 1648.885254
64.369972 1738.396851
78.250107 2036.77417
88.931335 1781.593872
90.448135 2225.624023
101.893661 1843.906006
119.489357 1786.387207
160.642578 1830.792114
185.020355 2302.552246
192.237213 1484.503296
215.053177 2086.257568
327.299316 1925.182983
359.073273 2554.918457
END IONS
BEGIN IONS
SCANS=192
PEPMASS=368.12598
CHARGE=0
COLLISION_ENERGY=0.0
59.322834 342.822296
59.325642 400.044861
68.997139 848.038086
117.033485 3571.073242
137.059692 4641.406738
145.028442 27800.160156
151.075333 9620.228516
161.059738 19245.615234
175.075394 10746.527344
177.054626 85161.296875
219.065338 5988.179688
225.090897 4275.403809
245.080933 12666.085938
253.086197 16029.124023
259.096436 2922.763916
285.112244 49753.058594
299.127777 2601.450684
319.09726 711.637451
349.106659 1636.620972
350.114899 2599.696533
END IONS
BEGIN IONS
SCANS=193
PEPMASS=369.13327
CHARGE=1
COLLISION_ENERGY=0.0
67.315796 6078.722656
68.9972 14432.475586
91.054237 9367.420898
117.033562 57781.746094
145.028412 570426.625
151.038864 69782.734375
151.075317 145409.984375
161.059723 297190.34375
175.075363 172600.90625
177.054596 1537569.0
219.065125 104084.398438
225.091202 66734.28125
245.080902 183376.9375
253.08606 225383.78125
259.096985 44924.792969
285.112213 710952.5625
299.127655 37273.417969
319.096191 6574.925293
351.123718 5852.182617
END IONS
BEGIN IONS
SCANS=194
PEPMASS=759.24121
CHARGE=1
COLLISION_ENERGY=0.0
84.770226 1879.898926
135.619568 1976.918335
173.100113 1683.502197
182.490021 2300.982178
226.184265 1851.579346
250.237411 1985.115723
312.221191 2176.428711
391.115356 170846.203125
392.119843 5310.358887
592.310059 1816.422974
640.809387 2096.206543
END IONS
BEGIN IONS
SCANS=195
PEPMASS=391.1152
CHARGE=1
COLLISION_ENERGY=0.0
52.732029 337.91571
79.115631 322.637329
80.947777 339.044769
97.649162 375.473236
99.805428 332.893341
129.207443 387.155487
149.023285 2075.234619
153.187943 363.946442
END IONS
BEGIN IONS
SCANS=196
PEPMASS=407.08914
CHARGE=1
COLLISION_ENERGY=0.0
50.283054 1563.400757
51.593452 1513.375
78.994324 1764.883911
86.96228 1682.454346
89.108261 1920.053711
97.102173 1824.908936
111.806259 1595.279663
136.606339 1673.489258
270.52124 1793.183594
275.423767 2041.561646
337.656006 1949.214478
384.49234 1934.379761
END IONS
BEGIN IONS
SCANS=197
PEPMASS=417.11801
CHARGE=1
COLLISION_ENERGY=0.0
56.757347 7521.683105
63.767391 15981.678711
113.990555 6915.29248
117.680023 7598.724121
129.910172 7620.497559
137.02327 39698.351562
169.456696 8098.430176
180.85347 8971.138672
199.075516 82639.820312
227.069901 45194.339844
255.030106 44169.320312
255.03801 40197.144531
255.065231 6741195.0
255.100433 45625.679688
256.068878 66382.171875
END IONS
BEGIN IONS
SCANS=198
PEPMASS=855.21069
CHARGE=1
COLLISION_ENERGY=0.0
89.730064 1932.75
127.120163 2023.199707
204.017914 1819.085327
277.028137 3161.225586
277.047241 70605.695312
384.709595 1780.368774
439.100098 209593.546875
440.105103 9624.202148
747.418152 1936.906494
END IONS
BEGIN IONS
SCANS=199
PEPMASS=439.09995
CHARGE=1
COLLISION_ENERGY=0.0
58.482292 811.420227
66.145164 756.249207
77.2752 730.085938
87.262047 799.864075
87.977829 978.13385
110.443047 741.040527
154.489594 724.44635
277.047241 132172.546875
278.05011 3190.728271
399.636963 790.235168
END IONS
BEGIN IONS
SCANS=200
PEPMASS=381.09686
CHARGE=0
COLLISION_ENERGY=0.0
52.719173 1516.437012
58.223911 1611.620117
66.557114 1665.729858
74.850395 1619.257324
95.146675 1633.777954
108.223457 1637.856323
151.039505 1698.538086
174.979065 1818.849609
301.515472 1902.67981
350.077881 5705.53125
353.101349 2238.376221
END IONS
BEGIN IONS
SCANS=201
PEPMASS=833.22876
CHARGE=1
COLLISION_ENERGY=0.0
90.316864 367.619019
120.43808 323.063629
124.58213 354.879456
131.421967 394.954224
150.863876 349.232117
200.644989 410.161652
255.065445 10473.224609
277.046875 355.331177
277.487213 309.300568
360.564545 443.975555
417.117279 1541.606323
END IONS
BEGIN IONS
SCANS=202
PEPMASS=455.07388
CHARGE=1
COLLISION_ENERGY=0.0
50.104992 1894.755859
55.783787 1747.830688
57.145519 2005.796875
90.572044 1783.212402
113.586235 1964.648438
119.514549 1660.043457
149.395218 1647.668457
213.093384 1823.91272
256.017181 1690.952026
291.433563 1763.028809
387.140045 1814.855225
404.225739 1816.002808
END IONS
BEGIN IONS
SCANS=203
PEPMASS=187.99307
CHARGE=0
COLLISION_ENERGY=0.0
44.581257 1836.9823
49.350712 1734.660278
55.934448 2002.052246
58.561375 1707.449219
76.409081 1817.116333
97.968803 2805.536621
113.963615 8039.370605
114.971474 3975.858154
141.958832 7525.88916
142.961761 3705.9104
159.969513 2885.55835
END IONS
BEGIN IONS
SCANS=204
PEPMASS=222.06808
CHARGE=0
COLLISION_ENERGY=0.0
55.76976 26695.658203
95.049103 50072.664062
103.054283 66936.726562
105.044777 22248.455078
121.028465 215037.359375
129.033539 62282.960938
165.070343 16200.451172
167.08548 79982.820312
178.077881 115729.507812
END IONS
BEGIN IONS
SCANS=205
PEPMASS=223.07536
CHARGE=1
COLLISION_ENERGY=0.0
51.998592 44657.972656
55.769619 47027.46875
83.51104 44879.042969
95.049217 49484.929688
103.054543 44409.039062
121.028343 220646.71875
167.085556 78094.609375
END IONS
BEGIN IONS
SCANS=206
PEPMASS=245.0573
CHARGE=0
COLLISION_ENERGY=0.0
52.588326 1583.538086
65.635788 1890.707642
65.688622 1597.904297
70.746712 1581.766968
72.184845 1539.763184
167.268753 1620.564819
193.88353 1970.591675
222.812363 1644.883545
END IONS
BEGIN IONS
SCANS=207
PEPMASS=445.14343
CHARGE=1
COLLISION_ENERGY=0.0
54.631077 1772.813477
56.583199 1545.811523
69.01664 1747.798706
124.448143 1926.055908
129.07222 1823.730469
170.712479 1569.540161
171.414566 1637.791382
223.075653 11826.099609
274.206818 1708.68042
298.138245 1860.478271
END IONS
BEGIN IONS
SCANS=208
PEPMASS=233.15361
CHARGE=1
COLLISION_ENERGY=0.0
81.06987 37501.0
93.069855 22545.853516
95.085548 30986.339844
105.06987 36404.148438
131.085541 40000.589844
145.101166 43143.886719
159.116867 27156.978516
161.132492 25316.484375
187.148117 196219.453125
215.143097 51999.59375
END IONS
BEGIN IONS
SCANS=209
PEPMASS=215.14249
CHARGE=1
COLLISION_ENERGY=0.0
81.069839 7651.203125
95.085602 7499.589355
105.069901 9901.370117
131.085419 14604.257812
145.101135 20055.996094
155.085464 8436.538086
159.116577 9733.990234
187.148117 26876.371094
197.132599 19676.685547
END IONS
BEGIN IONS
SCANS=210
PEPMASS=271.06009
CHARGE=1
COLLISION_ENERGY=0.0
51.776642 2290.065186
69.380791 1677.04126
72.650085 1844.577881
73.803612 1765.624268
91.054108 2180.171143
95.012856 2394.635986
125.38868 1842.868286
144.287689 1700.426025
197.05954 5687.251465
201.054596 13199.087891
202.518768 1933.969604
229.049438 25395.771484
294.402618 1810.481079
END IONS
BEGIN IONS
SCANS=211
PEPMASS=295.12885
CHARGE=1
COLLISION_ENERGY=0.0
56.0495 14607.481445
65.938187 7170.373047
84.044365 524469.375
103.054184 52394.652344
120.08075 1972469.125
130.049805 172497.328125
131.049057 115100.96875
166.086197 1262895.625
186.091324 172719.984375
196.951065 7162.047363
232.096878 176037.46875
277.117828 11434.769531
278.102417 181724.40625
END IONS
BEGIN IONS
SCANS=212
PEPMASS=317.11078
CHARGE=0
COLLISION_ENERGY=0.0
55.681656 1720.055786
58.059685 1711.975708
80.800606 1744.392334
99.269653 1707.377686
102.091515 4709.697754
103.094696 2127.532471
152.031769 3562.002686
175.420898 2069.398682
188.068069 8563.674805
203.061661 1740.925537
206.514114 1678.567871
299.100037 4319.651367
END IONS
BEGIN IONS
SCANS=213
PEPMASS=589.25043
CHARGE=1
COLLISION_ENERGY=0.0
65.369896 1799.950806
66.33744 1968.758789
69.114616 1860.192017
70.085831 1823.234619
73.11821 1959.843384
106.421356 1960.592529
120.080795 3768.844482
154.439316 1632.553955
166.086975 2472.651855
181.70813 1790.735107
187.358856 1931.505127
213.68512 1740.966187
222.205139 1671.722778
267.377747 2102.051514
295.128876 4320.882812
311.391663 1876.858154
369.437073 1864.955566
395.090729 2029.075928
433.266479 1910.165771
495.531036 2053.228271
611.162048 2165.789062
END IONS
BEGIN IONS
SCANS=214
PEPMASS=333.08472
CHARGE=0
COLLISION_ENERGY=0.0
54.869144 1567.936035
60.546185 1590.546387
69.037193 1940.735596
83.563889 1671.428467
90.201767 1867.014404
98.71534 2061.252441
111.133873 1928.783813
151.891495 1876.275635
168.617004 1988.961426
178.054276 4555.367188
204.032852 3379.737793
222.043991 5500.577148
222.455399 1717.177979
351.087311 1804.734375
355.011902 1860.189453
END IONS
BEGIN IONS
SCANS=215
PEPMASS=300.06339
CHARGE=0
COLLISION_ENERGY=0.0
51.203209 2241.681396
66.618408 2492.839844
71.510468 2752.598389
71.512749 5011.977051
75.268761 12776.630859
149.059509 3633.705811
153.018311 6742.369629
163.558319 2647.921387
181.074356 2275.234131
201.25264 2710.350098
229.048859 3045.976807
258.052399 193789.21875
END IONS
BEGIN IONS
SCANS=216
PEPMASS=301.07068
CHARGE=1
COLLISION_ENERGY=0.0
52.31675 5832.747559
75.266495 6150.165039
75.268929 8807.46875
81.736343 5584.722656
88.269402 6224.807129
200.167252 5757.749512
258.05246 127240.234375
END IONS
BEGIN IONS
SCANS=217
PEPMASS=623.11597
CHARGE=1
COLLISION_ENERGY=0.0
69.232712 462.924194
69.234947 841.897095
71.136208 322.06839
77.842682 353.645142
81.196815 328.927124
135.763641 408.552979
136.236328 387.748932
194.233566 325.429413
209.440643 347.54364
235.48082 345.24823
272.865051 358.704559
310.054749 336.624878
323.052002 1839.948608
327.034943 381.451691
344.037262 976.393616
359.060974 1139.168823
397.060669 353.203156
445.228394 361.100525
551.084229 426.62384
565.062805 1229.080078
579.077942 2052.180176
END IONS
BEGIN IONS
SCANS=218
PEPMASS=323.05261
CHARGE=0
COLLISION_ENERGY=0.0
73.281334 1845.033936
81.297012 1645.554443
83.996826 1541.976807
89.432419 1640.202515
97.788055 1703.367065
108.072876 1518.955811
269.606232 1737.418701
280.919098 1797.545532
294.549286 1583.049561
END IONS
BEGIN IONS
SCANS=219
PEPMASS=415.32068
CHARGE=1
COLLISION_ENERGY=0.0
57.03355 30900.828125
69.069878 118883.210938
81.069824 34457.539062
107.085503 57874.289062
121.101135 70681.585938
125.096092 140369.140625
147.116837 74553.226562
157.101166 107728.671875
159.116806 66329.234375
175.111832 38902.574219
197.132263 25687.023438
211.148285 21756.826172
225.164185 11314.09082
253.19516 371937.46875
271.205688 707950.5625
283.241638 22155.011719
349.519806 4044.64502
379.402191 3608.531006
397.310394 25044.259766
END IONS
BEGIN IONS
SCANS=220
PEPMASS=397.30957
CHARGE=1
COLLISION_ENERGY=0.0
69.069923 143361.71875
81.069908 56883.023438
95.085602 30447.035156
105.06987 36850.242188
109.101257 37672.792969
143.085602 38635.402344
147.117004 85873.773438
157.101379 42929.75
159.116882 72272.96875
161.132523 76601.0625
181.122452 39915.832031
215.179596 124824.273438
253.195236 377740.5
271.205658 40599.53125
281.227539 18557.107422
283.242157 91919.25
305.2258 5634.243652
361.289551 5945.282715
373.348114 4564.680176
379.299744 99227.335938
380.305939 4657.470215
END IONS
BEGIN IONS
SCANS=221
PEPMASS=379.29953
CHARGE=1
COLLISION_ENERGY=0.0
55.054348 2535.297607
81.069862 18160.912109
99.080421 19430.550781
100.288254 1872.105347
120.778641 1887.333374
146.93573 1939.711914
159.116272 2147.496826
169.102203 2138.199707
185.132782 4426.453613
199.148483 8645.144531
225.164688 2607.713135
237.16478 2357.002197
251.179276 4875.895996
253.195404 7640.473145
265.195129 2332.494873
279.210938 2033.504761
291.211395 2980.719238
361.290039 2406.958008
END IONS
BEGIN IONS
SCANS=222
PEPMASS=517.31598
CHARGE=1
COLLISION_ENERGY=0.0
55.479057 1087.729004
60.031353 907.659729
69.033577 1366.67395
97.064888 1819.660034
119.049393 1568.625366
119.085609 1105.561523
121.101242 2422.20459
125.096252 2188.05835
139.075623 4679.271484
189.127792 2085.044434
209.132004 1305.292114
217.122711 1943.449341
227.143326 1204.804199
231.137909 1926.513916
235.13298 1679.339722
280.741821 1196.505127
293.189026 1828.444214
307.205994 2321.234131
333.221527 1468.87854
351.231201 4933.317871
371.221863 1581.644531
387.217682 1482.584106
405.241364 976.158447
411.216034 1003.447571
445.273132 3101.013672
463.283905 6034.588867
481.293579 6688.903809
482.301422 1258.37915
499.305756 27610.431641
499.352386 1354.213257
500.307556 1202.328247
END IONS
BEGIN IONS
SCANS=223
PEPMASS=499.30487
CHARGE=1
COLLISION_ENERGY=0.0
55.479244 14695.754883
69.033524 15872.616211
97.064781 42837.507812
119.049149 68428.859375
123.08046 18215.318359
125.096107 44614.714844
135.080475 28474.183594
139.075348 45746.6875
175.075302 37093.574219
189.12738 41374.871094
217.122299 25608.871094
231.138062 42264.507812
235.13324 27292.275391
239.143097 19156.3125
281.153961 18143.578125
299.164001 6178.324219
333.221588 7156.624512
351.231537 12325.588867
365.21109 11857.979492
371.221802 11693.825195
387.216614 46448.65625
393.206787 14346.161133
411.217255 17655.761719
429.22818 17214.435547
445.273315 8017.181641
463.284698 19017.742188
481.295135 36021.738281
END IONS
BEGIN IONS
SCANS=224
PEPMASS=539.29791
CHARGE=0
COLLISION_ENERGY=0.0
59.920895 3880.760498
59.923004 15171.723633
71.251701 1856.982544
74.541275 1652.704346
93.901749 2394.446533
154.719711 1848.266846
254.639084 1893.194824
287.792236 1668.098389
341.289795 2162.268066
351.232666 2551.568359
463.283264 4244.189453
486.540466 1910.722046
END IONS
BEGIN IONS
SCANS=225
PEPMASS=481.29483
CHARGE=1
COLLISION_ENERGY=0.0
51.476749 3238.342529
69.033607 12856.552734
87.044189 5759.901855
119.085541 6642.240723
121.101212 9825.339844
133.101074 6752.408691
139.075516 32197.914062
171.116791 8112.231445
189.127426 6893.144043
197.13237 9748.59668
199.148132 9079.916992
209.132935 7931.509277
223.148071 6961.546387
239.143555 14261.042969
253.159103 8194.03418
279.210846 6854.777344
281.153839 6941.210938
297.185242 7606.726074
333.22113 10090.611328
349.216125 8121.236816
351.232056 90861.75
411.216888 7267.241211
417.279907 7932.088379
427.264038 5504.905273
435.291656 9632.470703
445.273743 24862.447266
463.284454 76244.515625
END IONS
BEGIN IONS
SCANS=226
PEPMASS=555.27185
CHARGE=1
COLLISION_ENERGY=0.0
64.397591 1642.525879
74.117729 1656.908325
161.907043 1864.555786
172.365982 1782.575317
347.747314 1855.070435
369.667725 1697.918091
379.709778 1943.987793
512.800903 1668.001343
519.243774 1831.223267
531.532471 1796.932251
537.256836 2729.59668
573.273499 4981.444824
END IONS
BEGIN IONS
SCANS=227
PEPMASS=147.06842
CHARGE=1
COLLISION_ENERGY=0.0
52.407234 1692.433228
57.224899 1703.762329
60.89344 1727.826416
63.700695 1657.121216
70.808388 1833.493042
118.065506 2593.278076
123.964363 4575.556152
129.05748 3357.98584
130.065186 37457.589844
END IONS
BEGIN IONS
SCANS=228
PEPMASS=130.06458
CHARGE=0
COLLISION_ENERGY=0.0
52.791893 1917.893555
56.933311 1999.143921
57.069935 7811.068359
74.096436 5710.834961
77.039185 2901.609619
103.054367 12261.745117
END IONS
BEGIN IONS
SCANS=229
PEPMASS=137.05916
CHARGE=1
COLLISION_ENERGY=0.0
43.017857 1014.238098
55.934475 9522.164062
94.041367 22768.757812
114.971573 10693.02832
END IONS
BEGIN IONS
SCANS=230
PEPMASS=165.05463
CHARGE=0
COLLISION_ENERGY=0.0
55.875927 1430.82959
67.756546 1854.044434
91.054337 5523.615723
95.792786 1737.130615
119.049232 16015.267578
147.044159 60899.75
148.047394 2830.342285
END IONS
BEGIN IONS
SCANS=231
PEPMASS=147.0435
CHARGE=1
COLLISION_ENERGY=0.0
44.784687 1897.22522
71.662621 2115.829834
91.054268 38334.316406
119.049171 57947.726562
123.964272 2844.721436
END IONS
BEGIN IONS
SCANS=232
PEPMASS=214.11061
CHARGE=0
COLLISION_ENERGY=0.0
49.496017 1836.340332
52.916653 1592.75293
57.177666 1829.601685
70.720741 1811.924194
97.454338 1865.026123
107.384369 1661.110474
113.332962 1693.744507
118.745041 1761.098022
148.182907 1620.121338
174.09137 2700.323975
END IONS
BEGIN IONS
SCANS=233
PEPMASS=215.11789
CHARGE=1
COLLISION_ENERGY=0.0
53.780251 318376.75
59.632126 233037.953125
63.502258 222052.21875
65.869347 239934.265625
68.049583 1612046.0
70.218971 246748.59375
115.06488 266390.0625
159.067551 480025.5
174.091476 9393022.0
198.091507 1992222.0
END IONS
BEGIN IONS
SCANS=234
PEPMASS=271.0965
CHARGE=1
COLLISION_ENERGY=0.0
50.759216 13527.375
52.084538 4650.098633
67.05423 18407.267578
69.06485 9533.817383
69.069893 1130677.25
129.034134 12394.782227
131.049179 131759.3125
147.044083 495431.03125
159.044083 109624.835938
175.03894 337848.625
185.023361 112027.132812
203.033859 6633633.5
215.034164 116395.507812
END IONS
BEGIN IONS
SCANS=235
PEPMASS=563.16766
CHARGE=1
COLLISION_ENERGY=0.0
85.181564 2073.298828
91.146309 1982.319458
132.963333 1892.965698
209.021423 1662.732544
224.008301 30746.292969
225.016129 21821.613281
259.735321 1685.982666
282.275909 1773.592651
293.07901 27808.529297
312.939667 2103.446045
485.708496 1867.154053
503.721283 1896.057861
END IONS
BEGIN IONS
SCANS=236
PEPMASS=293.07843
CHARGE=1
COLLISION_ENERGY=0.0
53.672565 1601.760254
56.965706 1945.462769
72.585884 1754.51416
90.001595 1898.165405
90.859772 1676.591675
113.820587 1698.086914
120.834892 1846.343628
213.170654 2087.100586
224.008118 274545.4375
225.00116 1850.046753
225.015961 150047.21875
265.035248 3037.102539
266.042816 3207.51001
END IONS
BEGIN IONS
SCANS=237
PEPMASS=309.05237
CHARGE=1
COLLISION_ENERGY=0.0
55.056252 1600.852783
60.333649 1674.948364
64.202637 1645.810791
80.168922 1848.172363
119.938423 1580.4646
131.333221 1592.776611
136.351883 1699.49353
197.678436 1796.197754
197.708862 1592.831543
202.735031 1623.088989
239.982498 2834.066406
258.983429 1519.583862
263.835541 1700.873047
END IONS
BEGIN IONS
SCANS=238
PEPMASS=579.1416
CHARGE=1
COLLISION_ENERGY=0.0
67.065109 1689.224121
98.660484 1997.225952
101.254822 1650.090942
101.636124 1862.228027
148.935822 1733.063965
156.037735 1822.962891
219.223251 2615.34375
247.912384 1574.787109
END IONS
BEGIN IONS
SCANS=239
PEPMASS=294.18311
CHARGE=0
COLLISION_ENERGY=0.0
52.02581 1699.782959
53.517704 1736.710571
58.33614 1737.170654
71.085716 3724.035889
124.051964 9373.172852
137.059814 65656.351562
138.067627 7663.109863
150.067612 83303.578125
179.070572 22918.099609
192.994766 69707.53125
194.97406 25277.591797
205.08609 14346.541016
236.984604 59952.074219
276.171997 20019.617188
310.014618 1819.180908
END IONS
BEGIN IONS
SCANS=240
PEPMASS=277.17926
CHARGE=1
COLLISION_ENERGY=0.0
50.545883 1823.936279
55.054321 4808.038086
67.231499 1838.567871
83.085632 4560.846191
84.088844 2095.458496
137.059753 36384.488281
138.063141 29000.042969
145.064835 31719.953125
146.068192 36695.65625
177.09108 61309.972656
178.094406 118010.023438
228.14801 1725.364258
236.172363 2988.604492
260.172821 5711.398926
END IONS
BEGIN IONS
SCANS=241
PEPMASS=317.17233
CHARGE=1
COLLISION_ENERGY=0.0
52.981182 335.18396
110.008881 331.474548
123.117058 407.231415
144.608765 330.119415
159.04129 812.631592
160.044937 485.28717
168.918396 348.569885
217.083649 1318.272827
END IONS
BEGIN IONS
SCANS=242
PEPMASS=259.16925
CHARGE=1
COLLISION_ENERGY=0.0
51.407318 1813.901611
55.054253 14795.46875
71.705696 1892.682617
83.08548 3415.037354
137.059845 9282.103516
143.049133 13739.149414
163.075394 23299.900391
171.080399 11833.735352
175.075333 34384.214844
189.091064 38208.476562
203.106995 20178.507812
227.143387 8931.1875
284.129242 1833.547241
END IONS
BEGIN IONS
SCANS=243
PEPMASS=333.14627
CHARGE=1
COLLISION_ENERGY=0.0
60.3172 1734.034302
75.443184 1685.966187
77.778763 1754.703613
83.329414 1777.911133
110.855225 1733.377808
123.178406 2021.774292
136.348892 1646.937744
172.271942 1597.360352
286.397003 1759.322266
END IONS
BEGIN IONS
SCANS=244
PEPMASS=471.34689
CHARGE=1
COLLISION_ENERGY=0.0
52.370903 22452.326172
52.372681 89635.3125
95.085564 61106.660156
107.085556 48912.621094
119.085548 51108.5
121.101234 60294.289062
135.116898 78961.796875
149.096115 63412.96875
175.148193 53493.75
189.163818 102177.664062
217.158875 51985.582031
235.169327 89644.703125
263.164246 36893.230469
271.205597 37831.523438
317.211273 106686.71875
331.226715 5087.700684
389.319611 10350.383789
407.297791 3626.615723
407.331085 36096.992188
425.341705 41894.910156
453.337402 31142.712891
END IONS
BEGIN IONS
SCANS=245
PEPMASS=453.33578
CHARGE=1
COLLISION_ENERGY=0.0
50.369862 3453.340332
50.371471 15572.867188
81.069931 9226.566406
95.085526 15035.922852
107.08564 13324.157227
121.101151 16517.056641
123.116867 11951.293945
149.132675 18544.847656
173.132278 8154.485352
175.148071 12069.194336
189.163986 14086.935547
199.148193 5092.55957
217.158798 15750.529297
249.148727 3970.779541
267.210541 5047.527344
285.221436 11266.509766
289.180298 3233.753174
303.19632 2566.761475
317.212006 2064.140381
357.24292 2279.687012
369.243011 3075.106445
379.232056 2215.108887
379.262939 2310.09082
389.321136 8030.250488
407.329773 14455.048828
435.326385 22388.160156
END IONS
BEGIN IONS
SCANS=246
PEPMASS=963.66846
CHARGE=1
COLLISION_ENERGY=0.0
104.511887 2018.492798
123.334984 2683.463135
127.109894 1864.72168
177.867081 1811.776489
207.127716 2125.211182
211.045868 2264.325439
224.295349 1903.713623
262.380219 1865.092041
382.293152 2213.278809
493.329102 661655.0
494.33255 43431.984375
511.339172 25490.361328
534.355774 107210.453125
535.358276 8215.800781
551.372253 10088.275391
944.867065 2090.788086
END IONS
BEGIN IONS
SCANS=247
PEPMASS=493.32883
CHARGE=0
COLLISION_ENERGY=0.0
54.621696 1974.130005
54.815037 2322.892334
60.030468 1749.112427
61.564049 1788.564697
102.130814 1832.062866
109.245232 2051.33374
119.857285 1704.915161
125.083031 1575.732178
154.942963 1832.32312
233.308167 1697.447388
241.773849 1952.54248
374.582794 1793.45813
390.555939 1861.443604
511.339813 2461.034424
513.330688 1794.085449
END IONS
BEGIN IONS
SCANS=248
PEPMASS=941.68652
CHARGE=1
COLLISION_ENERGY=0.0
107.085579 58280.136719
109.101303 38684.65625
119.085602 41730.433594
121.101219 59979.011719
135.116913 82342.046875
149.096222 51269.464844
175.148239 61406.988281
177.163742 36725.394531
189.163895 109067.296875
217.158813 60838.996094
235.169479 113315.320312
263.16449 44858.804688
271.20578 32435.666016
291.194702 14568.34668
313.216919 9866.517578
317.211304 126232.945312
379.264862 3661.419922
389.320679 11957.963867
407.331085 55310.367188
425.34137 61438.863281
453.335632 45673.300781
471.25827 32846.625
471.346741 4529149.0
471.435394 33549.121094
472.350372 238433.484375
558.61438 2507.806885
889.576965 3842.702881
END IONS
BEGIN IONS
SCANS=249
PEPMASS=610.18976
CHARGE=1
COLLISION_ENERGY=0.0
71.049126 19689.142578
73.046852 6926.121094
80.87011 2150.713867
85.028412 27556.183594
129.054703 3400.791748
153.01825 17101.755859
171.028839 3722.901367
177.054596 18005.333984
195.028931 22702.113281
219.02858 8987.954102
231.02887 3537.786133
245.044189 4210.608887
263.054962 5455.748535
285.009064 2829.872559
303.086456 76997.515625
315.086639 5329.428711
345.096924 5629.211426
355.069641 4700.126953
356.071014 6023.921387
369.096802 8469.164062
413.124481 6023.582031
431.133759 2547.484131
447.131836 2830.022705
449.145233 4045.314697
465.138641 3248.913574
635.785583 2174.159668
END IONS
BEGIN IONS
SCANS=250
PEPMASS=611.19702
CHARGE=1
COLLISION_ENERGY=0.0
69.941261 391.536133
71.049141 2893.077637
73.046814 3537.627441
85.028336 5049.254883
91.057251 2890.503662
129.054581 1238.533203
149.04483 1344.786133
153.01825 1995.210449
177.054794 2998.729248
195.028839 3097.511475
219.028625 1568.24585
221.084488 837.874878
239.095139 1072.104248
285.009338 2355.826172
286.010101 2184.989502
299.061523 1046.537964
300.063049 906.889404
303.086334 13706.682617
345.097168 1408.713745
355.070648 4028.79541
356.070374 4860.090332
369.097198 1119.609375
413.123932 1153.341064
416.03714 574.16272
419.994415 935.059509
431.133087 413.974823
447.128967 755.566956
END IONS
BEGIN IONS
SCANS=251
PEPMASS=593.18591
CHARGE=1
COLLISION_ENERGY=0.0
73.401756 1836.394897
76.283134 1782.089966
80.68837 1860.321777
80.860832 1916.959717
83.286003 1786.458008
85.028404 2259.260498
146.649139 1800.900024
162.908646 1660.88562
165.01828 1809.942505
177.054321 4178.569336
195.028793 2484.110107
219.028793 11552.214844
231.029282 4964.312988
245.045166 2287.981934
261.039642 6358.615234
263.056213 3506.267822
275.054352 2054.452148
327.086426 5151.765137
329.065552 2090.110596
347.074219 2031.277588
355.069489 2831.518799
369.095917 4996.905762
381.096924 4123.935059
407.097595 3118.704834
413.124207 2732.349609
447.12912 6855.583984
501.661621 1998.09436
542.762695 1809.44751
610.459595 2061.005127
END IONS
BEGIN IONS
SCANS=252
PEPMASS=633.17902
CHARGE=1
COLLISION_ENERGY=0.0
70.351685 2758.803955
70.354416 11378.233398
70.465683 566.579651
89.286835 396.045074
91.70359 399.627869
107.698715 463.732391
158.290253 466.199036
158.298019 839.308167
169.047073 961.220825
185.042114 2153.9646
265.098145 402.127472
313.092072 489.782745
319.043213 760.957275
325.06842 3960.837402
331.100128 21347.314453
337.052032 3505.670166
367.078461 597.667664
453.710876 444.914612
469.110168 2087.251221
483.109314 825.555603
487.12149 8667.154297
513.136169 415.875061
558.309937 427.975128
END IONS
BEGIN IONS
SCANS=253
PEPMASS=649.15295
CHARGE=1
COLLISION_ENERGY=0.0
96.301796 1805.005737
125.507599 1838.438721
164.058121 1742.415405
225.898575 1738.508423
229.061676 1758.263428
275.091797 1856.739258
286.280823 1764.003296
359.043518 3730.868652
377.053955 4015.304443
407.218262 1774.428101
451.495728 1947.759766
508.868652 2194.004395
522.897644 2352.732666
END IONS
BEGIN IONS
SCANS=254
PEPMASS=163.07536
CHARGE=0
COLLISION_ENERGY=0.0
43.41301 1713.390869
44.256413 1760.892456
47.285072 1726.179321
49.590622 1683.933228
65.442825 1884.09314
101.82592 2135.990723
105.033577 23073.029297
122.071495 3053.551025
140.801193 1865.54834
180.155258 1651.772827
END IONS
BEGIN IONS
SCANS=255
PEPMASS=367.09409
CHARGE=1
COLLISION_ENERGY=0.0
54.167084 1773.550659
67.716225 1662.01709
79.758667 1950.600708
110.089119 1571.363403
112.850815 1572.627319
124.067429 1820.782593
183.707581 1616.6073
330.519806 1918.967651
339.601807 1615.58728
345.503448 1632.479614
END IONS
BEGIN IONS
SCANS=256
PEPMASS=345.11212
CHARGE=1
COLLISION_ENERGY=0.0
80.654854 1578.561646
83.086609 1663.368896
83.231995 2172.123779
105.033516 4454.87207
145.064911 14589.487305
149.023041 2451.899902
173.059311 7979.81543
179.0849 2291.710449
197.095993 2043.357178
238.288025 1872.8302
253.101761 2881.118164
271.111847 3951.818115
281.096588 8168.460938
284.082794 5363.776367
299.10675 11913.255859
312.078339 7304.805176
327.101746 25537.298828
END IONS
BEGIN IONS
SCANS=257
PEPMASS=383.06802
CHARGE=1
COLLISION_ENERGY=0.0
52.427174 1872.630249
61.289433 1998.142944
63.545925 1963.638306
86.973648 1837.011353
108.014854 2002.170898
119.380424 1593.532104
198.718979 1564.609375
221.013458 1657.910645
281.719879 1861.424683
350.384369 1712.267944
END IONS
BEGIN IONS
SCANS=258
PEPMASS=257.08084
CHARGE=1
COLLISION_ENERGY=0.0
117.033577 14252.491211
119.049141 34542.699219
123.044121 16041.799805
137.023331 491335.75
147.044067 229307.71875
163.039078 18451.416016
187.075287 6631.32959
211.07547 34653.164062
239.070526 44238.496094
END IONS
BEGIN IONS
SCANS=259
PEPMASS=290.09027
CHARGE=0
COLLISION_ENERGY=0.0
50.106972 1793.096558
74.023735 6090.609375
88.039322 14475.930664
116.034279 6188.14209
129.057449 8348.671875
130.065109 513086.375
134.044815 52800.910156
157.052185 17900.433594
159.06366 5195.668457
199.086945 4236.026367
227.081711 2162.616699
234.019791 1630.523071
245.092331 2184.624023
262.089752 2290.906982
273.086823 4961.725098
END IONS
BEGIN IONS
SCANS=260
PEPMASS=291.09753
CHARGE=1
COLLISION_ENERGY=0.0
58.61586 1883.342407
65.345596 1868.690308
74.023697 5541.457031
88.039276 15707.401367
116.034119 7774.600586
130.065109 351333.75
131.068527 2328.491211
134.044769 45875.273438
199.086456 5182.32373
245.092758 2116.286865
273.087372 4364.948242
END IONS
BEGIN IONS
SCANS=261
PEPMASS=273.08643
CHARGE=1
COLLISION_ENERGY=0.0
59.664127 1666.653198
74.105614 1964.958496
77.669739 1676.960815
88.039375 19088.517578
99.007843 4593.658203
130.065155 260686.265625
158.060394 11253.448242
182.06044 11938.970703
199.086761 21065.951172
200.070724 6455.140137
228.065765 7372.483887
245.092209 7748.161133
END IONS
BEGIN IONS
SCANS=262
PEPMASS=603.16974
CHARGE=1
COLLISION_ENERGY=0.0
66.831017 1735.792114
81.333588 1992.505127
130.28183 1742.123901
149.791321 1900.503784
156.026413 14351.185547
182.719803 2094.759766
198.052612 5748.808105
213.972977 1936.771362
218.44873 1971.996948
269.076904 2768.077148
287.087433 2578.598145
295.069092 2127.925781
313.07959 262960.71875
314.082458 2662.859375
END IONS
BEGIN IONS
SCANS=263
PEPMASS=313.0795
CHARGE=1
COLLISION_ENERGY=0.0
61.059563 1704.243896
71.240044 1585.820557
81.276161 1807.588867
84.320801 1706.729126
105.592094 2045.085815
156.026794 13510.393555
159.405731 1790.776001
179.124069 1817.65979
188.121384 1769.958618
198.052704 5112.020508
239.868256 1869.377686
279.812561 1963.350708
END IONS
BEGIN IONS
SCANS=264
PEPMASS=581.18781
CHARGE=1
COLLISION_ENERGY=0.0
61.708363 719.207336
64.379227 691.090942
71.418419 823.883057
78.459679 833.858643
88.039452 1439.19812
130.065155 23524.140625
130.071182 1241.492065
132.963104 773.602234
134.044876 3592.081055
225.647507 895.960876
291.098663 6799.681641
322.641144 729.078857
END IONS
BEGIN IONS
SCANS=265
PEPMASS=329.05344
CHARGE=1
COLLISION_ENERGY=0.0
51.228836 1580.285034
53.564083 1992.998047
65.594734 1898.838745
69.314606 1865.080933
79.421394 1935.514648
82.810791 1897.251831
109.991486 7422.333496
128.001938 2330.323242
129.100784 1718.848633
146.960358 1694.363647
225.208954 1704.619873
233.391602 1707.167725
239.050247 2346.758545
267.044586 7508.717285
285.054993 9022.058594
345.157135 1707.938354
347.053772 2864.169922
END IONS
BEGIN IONS
SCANS=266
PEPMASS=619.14368
CHARGE=1
COLLISION_ENERGY=0.0
66.894318 1701.096802
67.137314 1693.252563
85.098312 2019.997803
97.925751 1895.186279
100.960495 2053.443115
108.183479 2031.845459
137.521805 1914.531128
144.33194 2084.727783
165.361877 1685.869507
199.826508 1615.21228
267.044067 2557.356689
285.054871 5514.789551
313.07959 3004.844238
329.045593 4131.356445
329.882629 2263.009521
363.095917 1868.488037
406.09079 1834.621094
427.30896 2238.126709
562.003174 2075.811523
574.637573 2148.681396
END IONS
BEGIN IONS
SCANS=267
PEPMASS=302.07904
CHARGE=0
COLLISION_ENERGY=0.0
50.426716 1749.926392
56.764683 1950.197266
57.77327 1719.333008
60.096874 1826.832031
61.702808 2029.810547
75.826988 1748.612549
117.033615 5728.782227
137.059769 37020.96875
145.028656 11264.80957
153.018295 131303.484375
163.038879 14809.532227
177.054657 137284.171875
179.033936 21611.261719
201.05481 3019.079102
243.623596 2061.63623
285.07608 5421.244629
END IONS
BEGIN IONS
SCANS=268
PEPMASS=303.0863
CHARGE=1
COLLISION_ENERGY=0.0
67.017845 1636.105347
89.038551 4868.916992
117.033501 10828.828125
145.028442 18393.994141
153.018219 272958.8125
163.038971 31148.621094
171.028854 20946.560547
177.054581 299770.96875
179.033875 42575.933594
201.054413 6611.488281
219.065109 4897.94873
261.075684 5323.842773
280.867889 2498.063721
285.075897 10249.797852
END IONS
BEGIN IONS
SCANS=269
PEPMASS=371.14893
CHARGE=1
COLLISION_ENERGY=0.0
56.474247 372.713745
73.04686 758.41095
91.057365 1670.909058
107.049179 1390.566772
109.064873 2807.584961
125.023254 1020.342346
147.044037 7162.207031
179.033844 11959.817383
191.033798 3797.647217
193.049652 2999.951416
215.070297 2126.247803
233.080887 65587.867188
251.091553 10738.004883
280.813293 1527.963867
285.009644 1412.682861
299.091431 4347.755859
353.138458 29319.804688
354.141785 1018.437378
END IONS
BEGIN IONS
SCANS=270
PEPMASS=393.13086
CHARGE=1
COLLISION_ENERGY=0.0
53.22551 1729.631226
59.188965 1552.668213
62.121265 1923.672852
88.76371 1913.682129
100.79406 1753.376343
114.284653 1685.309692
132.283142 1762.604126
147.720505 1686.192871
193.119919 1790.548218
225.507599 1739.550293
226.887466 2030.819946
248.191223 1722.786865
273.073181 10034.917969
320.177734 2028.263306
END IONS
BEGIN IONS
SCANS=271
PEPMASS=448.10056
CHARGE=0
COLLISION_ENERGY=0.0
55.90699 1537.681274
56.108971 1711.804199
56.24189 1665.924683
66.362938 2110.562988
94.985451 1927.405762
134.91217 2131.020264
137.352814 1724.411743
139.880142 2253.773926
197.674286 1896.943237
207.616882 1683.755127
257.044769 6525.396484
258.048492 16639.119141
285.03894 2883.554932
286.047272 44558.199219
287.055054 465715.84375
392.693146 1743.536987
399.397675 1763.553955
468.742126 1936.885498
END IONS
BEGIN IONS
SCANS=272
PEPMASS=449.10785
CHARGE=1
COLLISION_ENERGY=0.0
55.586376 4126.187988
57.819942 3614.974365
69.402725 3653.440674
71.762764 6334.320312
71.764877 6346.345215
79.049713 3920.107666
118.249367 3979.682861
127.852852 4026.66626
132.987289 3739.39209
141.860245 4154.037598
153.018524 9421.643555
153.486588 3962.50293
228.366074 4173.266113
287.013397 14963.206055
287.0224 13187.574219
287.055023 2638569.75
287.097809 16142.881836
288.058502 62017.183594
336.475647 4340.112305
END IONS
BEGIN IONS
SCANS=273
PEPMASS=897.20837
CHARGE=1
COLLISION_ENERGY=0.0
95.500168 1900.368164
96.778954 1883.814331
99.413376 1900.731567
128.232574 2205.438477
140.790649 2127.837402
287.055389 14995.251953
287.484344 2086.162109
392.445618 2005.38208
449.10791 4331.478027
535.206177 1819.954102
END IONS
BEGIN IONS
SCANS=274
PEPMASS=471.20135
CHARGE=1
COLLISION_ENERGY=0.0
52.467945 850.031372
69.069878 1959.4104
95.012741 10290.331055
95.049179 2383.014648
96.016129 1920.620239
105.069923 4959.568848
133.064713 3391.605225
161.059723 23399.669922
162.063034 13492.53418
187.075653 2621.297852
205.049759 2034.775635
213.090805 2359.079102
214.094711 2570.91626
254.125473 749.491699
266.125275 587.360657
280.141785 885.08551
322.188538 963.376343
340.198914 2202.720215
350.183472 1159.526123
368.194031 5154.079102
408.188171 2730.296875
410.203949 3617.862549
425.198273 1953.374878
426.199402 29133.0625
428.214996 7392.336914
END IONS
BEGIN IONS
SCANS=275
PEPMASS=493.18329
CHARGE=1
COLLISION_ENERGY=0.0
52.416782 385.110992
53.33062 315.023102
54.799038 1131.492676
65.902039 339.297516
88.661812 327.359375
97.164642 330.380005
119.085609 660.376526
128.485077 323.750336
169.42897 360.993408
END IONS
BEGIN IONS
SCANS=276
PEPMASS=957.50482
CHARGE=1
COLLISION_ENERGY=0.0
107.085602 9268.291992
119.085526 14746.9375
129.054825 23742.089844
133.101135 13687.244141
159.116867 11363.02832
187.148026 14501.160156
199.148788 8294.985352
217.15834 10997.799805
237.164368 7684.154785
247.169998 10646.496094
261.185516 7831.687988
299.201263 3938.944336
309.11853 13373.916016
309.222778 2683.75708
375.304199 3557.075195
387.305115 8419.021484
405.315125 39503.261719
421.310516 9049.291992
433.309784 25025.267578
439.320404 15955.25293
451.320923 75969.445312
469.33194 22727.589844
487.341827 19232.353516
527.612 2053.949463
597.381409 4390.035156
737.434998 2071.91626
785.635986 2123.692383
END IONS
BEGIN IONS
SCANS=277
PEPMASS=997.49786
CHARGE=1
COLLISION_ENERGY=0.0
110.826828 2948.13916
110.830132 29460.996094
110.835625 74707.382812
110.840309 3486.142334
110.941856 1872.557251
110.94725 5097.652832
165.179169 1456.176025
169.047592 1060.978394
185.042343 2765.087891
187.05809 1042.802368
203.052765 2920.411377
243.084015 901.802917
249.364761 2110.315186
249.38295 3252.862061
259.079498 2892.334229
289.090576 4591.758301
329.082367 927.786804
331.100037 10148.813477
347.06781 1196.425537
347.095154 35926.003906
348.097687 881.380188
349.110718 20493.232422
405.102417 1043.147339
405.136841 29756.941406
406.137085 811.72406
421.131989 1783.24353
429.136475 1170.088135
475.142303 11109.96582
493.058838 5260.375
493.152802 716271.625
493.247162 4582.159668
494.156525 16622.810547
527.334229 17454.359375
689.388306 1526.648682
851.439636 6909.01709
END IONS
BEGIN IONS
SCANS=278
PEPMASS=149.10733
CHARGE=1
COLLISION_ENERGY=0.0
80.049461 18028.447266
106.065117 46576.007812
117.057327 72763.1875
130.065125 314839.625
132.08075 664015.5
END IONS
BEGIN IONS
SCANS=279
PEPMASS=152.04735
CHARGE=1
COLLISION_ENERGY=0.0
40.618107 1729.736206
43.798244 1651.491333
50.266956 1617.953857
58.065212 4586.114746
59.072971 17747.03125
87.493813 1854.274048
112.976151 3247.128418
129.991577 2643.907471
172.642838 1964.146118
END IONS
BEGIN IONS
SCANS=280
PEPMASS=153.05463
CHARGE=0
COLLISION_ENERGY=0.0
40.109898 1578.765137
40.66259 1383.774414
81.069923 3128.755127
109.064995 3664.543457
111.080162 1828.909424
121.028351 16932.052734
END IONS
BEGIN IONS
SCANS=281
PEPMASS=179.10666
CHARGE=1
COLLISION_ENERGY=0.0
44.722626 1399.49292
44.742321 1587.209839
46.482578 1445.114746
57.03352 9869.626953
62.413807 1879.373779
100.424248 1821.393677
115.636093 1785.940674
131.317642 1839.50354
151.075119 2605.474365
155.97525 2175.767578
END IONS
BEGIN IONS
SCANS=282
PEPMASS=161.09554
CHARGE=0
COLLISION_ENERGY=0.0
43.549362 1791.823975
46.443745 1737.668579
63.282967 2105.156982
105.070099 1670.328003
114.971382 1863.280518
131.174606 1687.407227
END IONS
BEGIN IONS
SCANS=283
PEPMASS=225.14851
CHARGE=1
COLLISION_ENERGY=0.0
64.173897 1632.795654
69.009682 1619.139648
82.100464 1620.111572
82.129379 1782.223145
109.064545 1826.211548
128.619659 1552.304199
133.633896 1651.348999
193.942734 1808.716431
END IONS
BEGIN IONS
SCANS=284
PEPMASS=270.05283
CHARGE=0
COLLISION_ENERGY=0.0
59.985493 1682.474243
67.652733 1745.776001
67.765961 2201.918213
100.386108 1996.144775
105.033493 14167.276367
141.07016 2414.81958
153.018356 15418.959961
165.018555 10261.689453
196.052017 4312.054688
213.055222 4048.791504
215.070358 7745.601562
242.057251 15478.50293
END IONS
BEGIN IONS
SCANS=285
PEPMASS=271.06009
CHARGE=1
COLLISION_ENERGY=0.0
51.742172 1754.903076
56.369812 1904.665649
60.077854 1756.487183
66.219833 1759.754517
88.257317 1907.744751
93.243889 1798.601929
105.03344 3770.68335
153.018127 5952.987305
165.01825 5543.9375
183.028412 2206.187012
187.281479 1954.697388
215.070724 3561.984619
END IONS
BEGIN IONS
SCANS=286
PEPMASS=286.04773
CHARGE=0
COLLISION_ENERGY=0.0
54.331116 1636.417603
55.752945 1751.125854
62.360695 1705.381958
73.657982 1640.777222
93.489052 1783.273438
111.007851 2020.435425
121.028564 9807.003906
128.105652 1814.582886
153.018326 10674.611328
165.018204 4998.822754
173.101181 2162.099854
213.05481 5593.769531
229.048676 2013.348877
241.0495 5501.355469
258.051056 14107.676758
END IONS
BEGIN IONS
SCANS=287
PEPMASS=287.05502
CHARGE=1
COLLISION_ENERGY=0.0
58.156723 763.543945
68.997238 1121.3396
71.765053 2221.67627
107.049049 2388.510742
111.007538 4692.144043
121.028419 14267.59668
133.028503 3228.973633
153.018265 21162.568359
165.018356 13950.481445
183.02887 7927.405273
185.060455 3614.592529
213.05481 9602.12207
231.065338 7123.229004
241.049393 8371.726562
258.052429 9886.173828
END IONS
BEGIN IONS
SCANS=288
PEPMASS=319.04483
CHARGE=1
COLLISION_ENERGY=0.0
51.921085 579.358948
68.9972 614.237854
79.762566 743.534729
109.028412 2132.937012
111.007721 5053.413574
137.023331 3664.696777
153.018158 22863.033203
165.018127 11540.612305
179.033905 3431.761719
183.028717 3118.018799
195.028336 2749.156494
217.049423 8159.822754
245.044418 13795.598633
263.055359 2845.810791
273.039398 17070.957031
290.042572 5100.456543
301.034668 4505.782715
END IONS
BEGIN IONS
SCANS=289
PEPMASS=354.09509
CHARGE=0
COLLISION_ENERGY=0.0
77.691238 1865.064819
86.483955 1570.608887
116.710823 1902.405151
132.614624 1638.950195
134.036331 15555.975586
148.821503 1810.900513
162.031219 5874.250977
163.03891 8514.668945
203.553925 1715.56189
220.67395 1657.495972
228.411026 1687.619385
244.337708 1645.119263
END IONS
BEGIN IONS
SCANS=290
PEPMASS=355.10236
CHARGE=1
COLLISION_ENERGY=0.0
50.601418 433.374054
73.046829 1723.199463
91.057365 3185.078125
134.036301 1633.352173
135.044693 4909.635742
145.028458 6475.320312
163.039032 85313.25
258.971069 436.217102
285.009094 2363.004395
END IONS
BEGIN IONS
SCANS=291
PEPMASS=377.08429
CHARGE=1
COLLISION_ENERGY=0.0
58.651749 1830.986694
59.090412 1763.815552
59.639992 1882.65625
61.694946 1905.29248
88.101425 1781.706421
123.973366 1928.112549
138.923233 1825.631348
150.756363 2005.290527
154.207047 1740.013916
155.80867 1625.394897
163.039246 4683.482422
215.052261 2401.949707
336.857086 1728.184204
END IONS
BEGIN IONS
SCANS=292
PEPMASS=403.13873
CHARGE=1
COLLISION_ENERGY=0.0
50.542068 24905.537109
62.574898 19258.896484
69.411751 25679.898438
73.712265 22667.919922
106.048637 27831.138672
113.90741 21080.292969
165.054871 22967.527344
183.028885 31135.367188
211.024231 66668.359375
218.482956 23445.103516
301.071136 27462.521484
327.086548 204022.25
330.074219 96639.03125
345.097229 97511.835938
355.081604 259318.265625
358.069092 150454.03125
373.092041 4114975.25
END IONS
BEGIN IONS
SCANS=293
PEPMASS=827.25214
CHARGE=1
COLLISION_ENERGY=0.0
98.769882 1939.269165
106.277473 2451.688965
106.282112 3538.54248
140.545639 1456.460571
157.060287 1329.2948
170.827682 1298.589233
323.051666 2113.778564
335.052826 2190.470947
395.07373 728391.0
396.077271 16801.681641
410.097321 186056.421875
425.045044 11988.654297
425.120605 1692367.5
426.124268 44100.734375
483.161041 2378.960205
END IONS
BEGIN IONS
SCANS=294
PEPMASS=425.1207
CHARGE=1
COLLISION_ENERGY=0.0
60.055862 1952.645142
62.192303 1881.0
64.740807 2077.532227
68.596214 1862.942139
94.43866 1922.330933
106.282188 2332.755615
131.734253 1982.671509
139.453796 2109.200684
153.207306 2052.812988
165.316895 2299.820557
175.000763 1936.25708
176.849258 1909.958008
233.00621 2055.994141
324.984161 2022.536499
335.053558 4726.251953
337.030609 2149.847168
352.056091 2528.918213
395.073883 480140.09375
396.077057 10707.027344
END IONS
BEGIN IONS
SCANS=295
PEPMASS=441.09464
CHARGE=1
COLLISION_ENERGY=0.0
56.927078 1813.384644
66.085182 1834.749146
80.563614 1661.450806
82.994049 1669.08728
98.095001 2245.280029
111.04731 1986.715088
139.879288 1828.844727
153.779099 1620.075562
199.78952 1935.609009
206.777847 1646.833984
207.865265 1953.63623
421.448242 1963.010742
END IONS
BEGIN IONS
SCANS=296
PEPMASS=843.22607
CHARGE=0
COLLISION_ENERGY=0.0
90.668304 409.799988
95.375748 369.506348
105.255157 388.624237
107.314339 367.708466
125.182632 408.536011
173.289108 426.519684
174.377731 412.044434
181.574203 391.484436
208.24884 438.363525
255.051727 359.510437
351.283386 447.195404
425.12149 559.601929
441.095032 55095.390625
442.09848 2038.974731
463.621552 379.456848
668.060608 526.837402
670.572388 427.837799
711.083008 419.569916
726.104797 830.393311
END IONS
BEGIN IONS
SCANS=297
PEPMASS=457.36761
CHARGE=1
COLLISION_ENERGY=0.0
52.371883 1676.194458
53.072735 1827.406616
69.053406 1890.9021
72.182648 1810.640503
93.256844 2140.670898
106.959671 1816.555298
132.213181 1818.015625
136.44455 1906.334229
163.147919 3617.925781
203.179947 3557.900635
361.112122 1652.37561
402.354187 1731.257568
411.36203 9496.930664
439.357971 3256.127686
END IONS
BEGIN IONS
SCANS=298
PEPMASS=439.35651
CHARGE=1
COLLISION_ENERGY=0.0
55.054298 8663.243164
95.08551 58092.175781
109.101173 38612.234375
121.10128 33341.402344
133.101166 33731.996094
135.116806 35666.617188
147.116959 33890.027344
189.163803 99337.414062
191.179474 114290.085938
203.179474 167944.125
205.195175 41530.527344
217.19519 29475.589844
249.18515 39639.125
301.216553 2958.27417
355.261536 3029.739258
393.351898 24127.373047
END IONS
BEGIN IONS
SCANS=299
PEPMASS=541.19159
CHARGE=1
COLLISION_ENERGY=0.0
57.413445 595.045654
59.359379 526.990723
65.179085 479.445312
91.054237 11154.599609
95.049171 2439.869629
119.049248 8685.758789
137.059738 194877.90625
151.038986 7707.658203
165.054688 19258.976562
193.050278 1380.128296
207.06517 1032.215576
225.075943 2263.16333
254.190323 724.293945
272.958038 596.166321
287.091431 2442.069336
361.128448 1235.385742
406.433411 669.196472
463.35141 645.376404
END IONS
BEGIN IONS
SCANS=300
PEPMASS=523.18048
CHARGE=1
COLLISION_ENERGY=0.0
60.661804 1786.200562
85.02845 3748.641357
91.054451 6759.054688
99.037384 2693.362793
119.049438 5314.257324
137.059769 147651.328125
151.0392 4997.161133
165.054688 14284.416016
299.113037 1942.509277
412.538025 1777.215942
END IONS
BEGIN IONS
SCANS=301
PEPMASS=563.17352
CHARGE=1
COLLISION_ENERGY=0.0
62.405914 1990.977417
62.575874 15291.78125
98.018555 1920.605347
119.049171 2166.370605
123.124168 2126.470459
137.059586 8544.415039
159.041595 2895.808838
193.48436 2070.856934
202.800079 1902.281738
203.052475 4410.445312
234.213623 2007.051147
247.057083 1974.711914
265.06842 3406.765869
282.161316 1806.103271
308.493439 2070.113037
327.0849 4437.450195
369.094788 55704.351562
383.110657 24819.314453
385.125854 20256.441406
401.120758 137332.9375
402.124329 3439.786621
465.243011 2131.683594
479.861023 1961.540405
END IONS
BEGIN IONS
SCANS=302
PEPMASS=579.14746
CHARGE=1
COLLISION_ENERGY=0.0
64.35067 2739.672363
85.993217 1818.871948
94.76403 1741.638428
96.393143 1678.153076
122.821281 1673.531738
147.549362 1846.239502
159.627991 1882.160767
174.443268 1763.198853
175.006882 2446.782471
256.11319 1759.506714
318.722137 1606.142578
361.377533 1973.087769
399.074677 8599.969727
399.103851 2115.383301
417.088165 10959.350586
459.097565 4207.152344
561.158508 4140.796875
END IONS
BEGIN IONS
SCANS=303
PEPMASS=127.03897
CHARGE=1
COLLISION_ENERGY=0.0
43.017872 5378.931152
53.038612 3044.638184
67.93483 9572.214844
85.945419 11349.743164
109.028381 16460.566406
144.982452 3492.811279
END IONS
BEGIN IONS
SCANS=304
PEPMASS=300.2897
CHARGE=1
COLLISION_ENERGY=0.0
55.054314 964655.0
56.049549 2011480.125
67.054314 1154779.25
69.069962 911624.5
81.069847 1111698.75
95.085617 880867.0625
211.205765 325500.625
249.865036 150506.828125
252.268906 2893020.75
264.269196 1786949.875
265.253326 145884.78125
282.279388 25471628.0
END IONS
BEGIN IONS
SCANS=305
PEPMASS=282.27859
CHARGE=1
COLLISION_ENERGY=0.0
55.054279 1012411.6875
56.049526 1803442.0
67.054283 953710.625
69.069916 911025.4375
81.069901 774290.1875
95.085587 688859.9375
211.206177 102028.578125
252.268753 1907690.0
264.268799 1513726.0
265.253082 98483.625
END IONS
BEGIN IONS
SCANS=306
PEPMASS=322.27164
CHARGE=1
COLLISION_ENERGY=0.0
51.510757 1743.227783
65.581642 1823.497559
67.086128 1780.223999
71.314674 1829.931396
83.95166 1714.244751
120.801254 1824.769287
143.590393 2144.69043
149.466476 1631.9823
192.28772 2175.109131
193.175552 1691.60083
243.743118 1564.918213
276.589935 1852.562012
END IONS
BEGIN IONS
SCANS=307
PEPMASS=167.03389
CHARGE=0
COLLISION_ENERGY=0.0
43.708717 1697.129639
53.824131 1716.728027
84.959854 4585.167969
87.895912 1621.600586
100.117813 1670.32959
105.378693 1885.818481
149.023346 26306.636719
END IONS
BEGIN IONS
SCANS=308
PEPMASS=149.02277
CHARGE=1
COLLISION_ENERGY=0.0
45.116707 1878.570435
55.029217 1820.826904
59.049221 7574.43457
65.038643 27705.576172
93.033607 12763.132812
121.028503 125847.273438
121.03968 36147.027344
END IONS
BEGIN IONS
SCANS=309
PEPMASS=228.07864
CHARGE=1
COLLISION_ENERGY=0.0
53.042141 381.073944
55.017906 739.846558
68.996986 421.770081
91.054375 589.707397
107.049072 2194.301758
119.049133 1111.131592
135.044113 2738.00415
199.075394 6466.833008
210.06749 8211.490234
211.075394 18391.701172
END IONS
BEGIN IONS
SCANS=310
PEPMASS=229.08592
CHARGE=1
COLLISION_ENERGY=0.0
55.017841 377.556976
62.060089 474.668427
91.054207 7185.945801
107.049095 19837.542969
111.043968 2014.403076
119.049141 10945.838867
120.056793 2058.041504
135.044037 28838.380859
165.070099 3195.815186
183.080612 3391.728516
211.075378 3522.82251
212.078568 2421.335938
END IONS
BEGIN IONS
SCANS=311
PEPMASS=285.13651
CHARGE=0
COLLISION_ENERGY=0.0
55.017883 8834.601562
69.069916 195224.640625
84.080803 129263.320312
86.096466 106577.546875
112.075722 272717.8125
115.05426 211223.90625
135.044098 900145.6875
143.049179 304736.09375
171.044128 344805.84375
173.059753 223347.21875
201.054657 4379834.0
201.064178 56504.554688
END IONS
BEGIN IONS
SCANS=312
PEPMASS=286.14377
CHARGE=1
COLLISION_ENERGY=0.0
64.138321 115539.765625
69.069885 1226560.375
84.080811 604548.1875
86.096413 767224.0
112.075653 1478588.5
115.054176 1044978.9375
135.044052 4464497.5
143.049194 1667459.75
171.044037 1865813.375
173.05983 1132101.125
201.054733 23572248.0
202.057861 179776.328125
215.106995 174593.765625
260.211487 98160.5625
END IONS
BEGIN IONS
SCANS=313
PEPMASS=593.26221
CHARGE=1
COLLISION_ENERGY=0.0
66.072105 1880.842773
77.032585 2412.726318
77.688385 2254.320068
123.616814 1857.325317
124.906334 1963.317383
136.458176 2082.123047
140.13649 2135.045654
185.131378 1987.326172
192.084167 2167.31543
308.078979 10278.195312
308.090332 6510.20166
308.125793 1464486.625
308.171997 11075.647461
309.129395 21591.419922
349.152557 54083.425781
366.167847 7120.185547
436.17926 2027.467041
END IONS
BEGIN IONS
SCANS=314
PEPMASS=308.1257
CHARGE=1
COLLISION_ENERGY=0.0
54.753002 2272.8396
56.389206 2607.756836
56.832909 2480.833496
67.618011 2277.341797
81.593529 2488.653809
107.44249 2307.046143
116.954018 2842.255127
132.14296 2424.702637
148.87384 2175.292725
159.97641 2422.652588
213.152847 2500.489746
END IONS
BEGIN IONS
SCANS=315
PEPMASS=571.28027
CHARGE=1
COLLISION_ENERGY=0.0
63.476479 2334.340332
69.06987 18981.054688
84.080856 12829.789062
86.096413 49753.46875
112.075684 71759.601562
135.044022 20025.009766
140.10701 10897.451172
166.086258 23680.789062
173.059738 8679.716797
192.101929 36316.242188
201.054657 38555.542969
223.075684 8953.097656
225.054657 25236.537109
251.070389 20981.083984
251.175278 6689.359375
255.065292 11447.733398
286.14389 26091.636719
310.144043 26775.802734
315.101562 10343.373047
336.159363 27335.777344
338.138824 18283.824219
345.112244 22726.564453
373.107025 57121.25
401.102234 45166.28125
434.644897 1120.140991
458.195923 44081.699219
459.20047 2134.002686
468.180511 1936.822876
486.190918 460894.6875
487.195984 9530.522461
494.335876 1102.448364
END IONS
BEGIN IONS
SCANS=316
PEPMASS=324.09964
CHARGE=0
COLLISION_ENERGY=0.0
58.593311 1590.12207
59.609158 1705.012939
76.268486 2025.545288
94.762505 1682.123413
99.997505 1726.993408
134.616104 1746.631348
220.065247 1678.964478
END IONS
BEGIN IONS
SCANS=317
PEPMASS=325.19104
CHARGE=1
COLLISION_ENERGY=0.0
55.05423 272716.1875
67.054337 285401.125
79.05426 729951.4375
81.069878 2475389.75
82.065132 474133.78125
108.080833 457963.5
110.096497 770758.0
160.075684 3273555.75
166.12262 1026155.875
172.075714 1256357.25
184.075729 1708039.75
186.091888 805494.3125
198.091415 1058815.0
253.133713 1572786.875
264.138092 894367.1875
279.149475 778057.125
307.180603 5620846.0
END IONS
BEGIN IONS
SCANS=318
PEPMASS=649.37482
CHARGE=0
COLLISION_ENERGY=0.0
71.075424 1631.09082
76.033005 1760.420532
76.950935 1762.536987
89.644867 1772.302856
98.04821 2104.544922
155.881165 1833.220703
160.07637 2569.177734
184.075729 3072.810303
242.041504 1877.974121
250.233688 1771.782715
253.134155 2308.682373
307.181335 5204.687988
325.191071 100432.984375
325.215912 3878.011475
326.193878 3082.564453
END IONS
BEGIN IONS
SCANS=319
PEPMASS=417.11801
CHARGE=1
COLLISION_ENERGY=0.0
67.627838 12123.592773
83.796242 11883.741211
83.799614 12684.400391
94.606033 11954.920898
107.309303 12417.219727
115.490814 13197.423828
142.605026 10592.163086
145.077591 10021.905273
147.709763 10737.755859
184.765915 10512.229492
223.075531 22263.498047
240.078171 26210.761719
267.06543 1211701.5
268.07312 352089.9375
281.081146 255129.0625
297.075928 2831496.0
307.09671 437990.46875
321.075928 733545.3125
351.086609 643803.5625
363.0867 444783.53125
381.097076 903955.5625
399.107758 1115797.0
END IONS
BEGIN IONS
SCANS=320
PEPMASS=855.21069
CHARGE=1
COLLISION_ENERGY=0.0
89.760597 1858.412109
89.980797 2009.974731
226.969925 1728.386475
233.387436 1631.903931
255.909897 1995.809448
285.245972 2125.385742
287.336578 1784.038208
297.044525 1952.759155
310.723572 1806.594482
319.056976 2570.15625
439.059753 2222.58252
439.10022 169745.765625
440.105011 8662.236328
451.093781 1840.860229
633.726868 1915.972656
648.051514 1969.347412
END IONS
BEGIN IONS
SCANS=321
PEPMASS=439.09995
CHARGE=1
COLLISION_ENERGY=0.0
57.684555 1655.44104
70.881699 1365.092407
72.570953 1497.611694
74.095894 1407.146973
136.530411 1519.573242
136.759399 1605.577515
188.293091 1612.887207
319.057617 15470.675781
325.466095 1677.66394
349.06778 5093.956055
421.088806 3431.811768
END IONS
BEGIN IONS
SCANS=322
PEPMASS=833.22876
CHARGE=1
COLLISION_ENERGY=0.0
87.982079 1671.76416
91.024193 1772.752197
91.600334 1822.10791
91.815422 1888.092896
94.944878 1743.348022
114.527191 1726.328979
138.473999 1983.02124
233.981339 1818.34375
249.528427 1914.333618
335.870422 1836.606567
365.638214 2038.693359
429.46875 2177.094482
434.634552 1941.366333
602.046021 2062.637939
END IONS
BEGIN IONS
SCANS=323
PEPMASS=455.07388
CHARGE=1
COLLISION_ENERGY=0.0
50.098457 1469.987061
59.759575 1739.579468
77.477325 1732.597046
82.377357 1876.013184
88.096184 1579.116699
142.085358 1729.037476
144.894913 1822.212646
152.651932 1760.366333
162.161896 1669.637207
189.471146 1803.850708
279.082825 1685.178467
321.064728 1776.572632
332.373566 1813.34729
362.558136 1804.020752
END IONS
BEGIN IONS
SCANS=324
PEPMASS=449.10785
CHARGE=1
COLLISION_ENERGY=0.0
52.362091 1965.177856
57.033508 4647.575195
66.433067 1879.829224
71.049141 40250.976562
85.028404 38763.28125
85.031479 2865.874268
129.054657 10088.776367
132.368561 1824.072144
134.905945 1719.611694
166.93277 1593.484619
256.977692 1863.454712
287.054901 3557.462891
287.074585 1927.504272
303.027527 4938.112305
303.049957 186602.46875
304.053436 3872.300049
343.932129 1762.111084
END IONS
BEGIN IONS
SCANS=325
PEPMASS=919.19037
CHARGE=1
COLLISION_ENERGY=0.0
125.480461 1845.092407
159.928802 1805.000977
161.389297 1814.029785
169.047531 6903.349121
173.032013 2062.685791
222.929993 1707.419434
244.928635 2033.439331
250.58609 1981.830322
302.839203 1981.855103
325.03183 45179.417969
463.159454 1776.243164
471.089783 127069.171875
472.093964 2957.001465
484.335114 2457.727051
627.063965 4357.118652
835.735229 2378.594238
END IONS
BEGIN IONS
SCANS=326
PEPMASS=471.08978
CHARGE=1
COLLISION_ENERGY=0.0
52.344036 2431.953857
57.746357 1777.243774
64.368126 1740.272217
70.888931 1904.15686
75.881233 1839.252441
97.344765 1766.195557
161.563995 1780.959229
163.792938 1803.046387
169.047333 9304.141602
202.198059 2144.016113
299.191742 2279.442383
325.032074 65789.90625
325.056702 2881.655518
326.034851 2135.817627
361.041077 2264.03833
END IONS
BEGIN IONS
SCANS=327
PEPMASS=487.06372
CHARGE=1
COLLISION_ENERGY=0.0
52.163593 1747.01416
53.335049 1645.036377
55.085472 1638.641479
59.419968 1865.802612
73.889275 1690.697632
74.2817 1819.541138
110.049759 1806.734253
359.006744 5625.683105
377.018036 3163.469238
END IONS
BEGIN IONS
SCANS=328
PEPMASS=479.08203
CHARGE=1
COLLISION_ENERGY=0.0
57.033569 3658.29834
71.01281 6280.755371
73.028389 15769.354492
85.028397 39903.46875
113.0233 27607.242188
131.033936 6582.632812
141.018021 10917.910156
153.018539 4780.424805
159.028809 8043.472656
165.018341 4267.553711
183.028992 4059.681885
229.049606 8233.725586
231.809845 2271.119873
257.044403 8952.108398
285.038574 2397.559082
301.034241 2873.287598
303.049957 749912.25
303.095428 5521.291504
304.053345 14410.285156
337.233093 1771.446655
375.616791 1938.715332
445.071411 2114.160645
END IONS
BEGIN IONS
SCANS=329
PEPMASS=611.16064
CHARGE=1
COLLISION_ENERGY=0.0
71.049156 18747.126953
73.046883 3914.649414
85.028419 27411.548828
91.057213 2167.619141
97.028282 2597.852783
129.054703 6822.655273
153.447449 1778.229858
176.339493 2037.044556
251.281387 1893.233398
257.557861 1828.323242
299.06134 2073.63208
300.062012 1838.190674
303.049957 287996.6875
304.052979 5104.432129
355.069977 3203.113525
356.07074 6160.51709
427.534119 1861.82312
465.105347 3126.413086
635.490967 2121.48877
END IONS
BEGIN IONS
SCANS=330
PEPMASS=633.14258
CHARGE=1
COLLISION_ENERGY=0.0
70.347633 3143.468018
70.350357 14090.936523
85.028389 1717.216187
109.175125 654.739746
158.288559 833.379028
169.046967 761.582397
185.042145 1682.073975
196.573669 662.568542
243.08374 1190.193481
268.795044 625.363525
273.005676 637.991394
324.0242 9110.46875
325.03183 7366.392578
331.100067 40004.046875
332.102234 959.160095
333.104248 832.052002
361.040924 1555.563477
443.609406 724.389893
471.865479 649.107544
487.08316 4863.418945
487.382782 736.293152
586.574097 734.994934
END IONS
BEGIN IONS
SCANS=331
PEPMASS=273.25769
CHARGE=1
COLLISION_ENERGY=0.0
55.054283 70359.710938
69.069908 343886.9375
81.069885 273255.625
95.085526 287455.21875
107.085533 268278.125
109.101219 291144.15625
149.132523 552051.125
163.148163 1605469.875
177.163712 175656.140625
191.179398 276302.90625
203.179443 138307.53125
217.195267 146976.859375
231.21048 51266.3125
END IONS
BEGIN IONS
SCANS=332
PEPMASS=154.08626
CHARGE=0
COLLISION_ENERGY=0.0
51.940048 3889.148438
55.934448 28036.923828
59.072983 3281.574219
113.96373 9592.099609
114.971542 26895.568359
128.950851 14205.825195
131.986893 18420.046875
END IONS
BEGIN IONS
SCANS=333
PEPMASS=136.07513
CHARGE=1
COLLISION_ENERGY=0.0
91.054207 11468693.0
92.057556 452432.09375
118.06514 573296.875
119.049118 7863834.5
END IONS
BEGIN IONS
SCANS=334
PEPMASS=192.04213
CHARGE=0
COLLISION_ENERGY=0.0
43.865322 2074.043701
48.554707 1848.638794
51.138531 1918.142456
54.724003 1821.356689
65.883377 2123.397461
133.028366 137873.828125
137.059723 33757.089844
165.054535 20358.033203
END IONS
BEGIN IONS
SCANS=335
PEPMASS=178.03548
CHARGE=1
COLLISION_ENERGY=0.0
55.054287 2074893.625
65.005608 100793.835938
71.990288 1696542.75
114.037224 6985110.5
115.040657 97067.054688
118.068527 149647.015625
119.05262 809182.875
END IONS
BEGIN IONS
SCANS=336
PEPMASS=377.04562
CHARGE=0
COLLISION_ENERGY=0.0
51.855301 1766.161499
55.876614 1898.045288
67.346458 1732.700684
69.213348 1876.597534
108.336632 1680.179932
114.553055 1703.447876
200.017334 2716.173096
205.875595 1742.537598
227.12825 1669.311768
271.476776 1767.090454
283.411865 1880.193604
398.396362 2152.464844
END IONS
BEGIN IONS
SCANS=337
PEPMASS=200.01743
CHARGE=0
COLLISION_ENERGY=0.0
49.46711 1064.267334
52.920845 962.692017
59.956779 962.406372
74.096474 2342.724854
78.455475 1023.353577
97.968773 1300.255737
113.963776 3752.142822
114.971542 1556.546753
128.950974 1410.541016
141.958557 5711.379395
159.969254 2477.902344
224.171783 911.604614
END IONS
BEGIN IONS
SCANS=338
PEPMASS=355.06369
CHARGE=1
COLLISION_ENERGY=0.0
52.276577 1625.309814
89.631439 1687.194946
101.519608 1872.985718
112.812706 1532.454102
114.037231 10870.611328
119.792778 1612.695679
121.381218 1567.127563
167.845337 1941.01416
178.035538 8946.354492
206.772263 1486.561279
269.760895 1918.546753
271.012604 2148.648926
285.011047 2119.091553
END IONS
BEGIN IONS
SCANS=339
PEPMASS=215.99136
CHARGE=0
COLLISION_ENERGY=0.0
55.434074 1535.979004
57.331158 1659.944824
90.707741 1638.543457
173.611237 1716.089355
235.335632 1747.519775
END IONS
BEGIN IONS
SCANS=340
PEPMASS=192.04225
CHARGE=0
COLLISION_ENERGY=0.0
43.865322 2074.043701
48.554707 1848.638794
51.138531 1918.142456
54.724003 1821.356689
65.883377 2123.397461
133.028366 137873.828125
137.059723 33757.089844
165.054535 20358.033203
END IONS
BEGIN IONS
SCANS=341
PEPMASS=193.04953
CHARGE=1
COLLISION_ENERGY=0.0
47.11565 25364.222656
56.780918 21363.421875
57.820229 23254.603516
122.036255 54954.285156
133.028458 2205476.0
137.059753 497819.375
149.059753 241950.9375
165.054657 333776.625
216.484787 22139.386719
END IONS
BEGIN IONS
SCANS=342
PEPMASS=215.03148
CHARGE=1
COLLISION_ENERGY=0.0
57.885834 1622.770752
68.326378 1712.711914
69.079865 1674.047485
87.166016 1627.956055
88.027565 1699.791626
103.567253 1672.415771
129.306183 1747.45874
150.770752 1875.527832
157.403427 1642.927612
END IONS
BEGIN IONS
SCANS=343
PEPMASS=206.05791
CHARGE=0
COLLISION_ENERGY=0.0
51.765629 2204.296387
51.767002 4105.27002
91.05426 5571.525879
136.05188 35325.109375
148.051926 45254.894531
151.075348 257944.25
163.038986 79864.453125
179.070282 126299.085938
END IONS
BEGIN IONS
SCANS=344
PEPMASS=207.06519
CHARGE=1
COLLISION_ENERGY=0.0
49.653965 7742.290039
49.828182 7226.148926
50.268639 8066.306152
58.663857 8010.790527
88.446915 8612.918945
121.064896 31061.347656
136.051834 68497.445312
148.051941 85812.492188
151.075409 477450.71875
179.070328 222767.6875
END IONS
BEGIN IONS
SCANS=345
PEPMASS=229.04713
CHARGE=0
COLLISION_ENERGY=0.0
66.171005 1592.967285
68.330727 1902.325317
70.67244 1681.156494
79.63736 1580.597412
83.836288 1678.061035
111.329338 1945.084473
135.843689 1612.801514
136.427017 1596.36084
138.430298 1898.588989
153.046814 1547.681763
END IONS
BEGIN IONS
SCANS=346
PEPMASS=205.19452
CHARGE=1
COLLISION_ENERGY=0.0
57.069901 16245.636719
69.069885 46427.332031
107.085518 42069.617188
109.101151 49964.296875
123.116859 55772.472656
135.116837 78457.765625
149.132492 72834.804688
163.148163 38127.832031
187.923538 2001.658936
END IONS
BEGIN IONS
SCANS=347
PEPMASS=273.25766
CHARGE=1
COLLISION_ENERGY=0.0
55.054283 70359.710938
69.069908 343886.9375
81.069885 273255.625
95.085526 287455.21875
107.085533 268278.125
109.101219 291144.15625
149.132523 552051.125
163.148163 1605469.875
177.163712 175656.140625
191.179398 276302.90625
203.179443 138307.53125
217.195267 146976.859375
231.21048 51266.3125
END IONS
BEGIN IONS
SCANS=348
PEPMASS=482.12131
CHARGE=0
COLLISION_ENERGY=0.0
54.233364 1571.488647
60.740021 1873.512451
67.805542 1756.685059
69.772354 1798.332153
76.821304 1630.248169
86.006126 1928.63208
131.049179 7622.696777
137.059845 5392.88623
149.023285 5256.146484
153.018295 27462.148438
162.067764 16531.4375
195.029099 5572.629883
229.04982 2496.390625
257.044464 2213.229004
283.06015 3533.665527
310.084015 4155.5
311.055603 5641.092285
315.051025 2449.133057
329.063538 2125.69165
340.814697 2029.055054
379.118195 2693.864746
403.08136 2520.117676
407.112793 2801.989258
419.113007 3310.665283
435.106415 11397.625
437.12558 3591.188477
464.110382 13670.915039
465.1185 5045.312012
END IONS
BEGIN IONS
SCANS=349
PEPMASS=483.12857
CHARGE=0
COLLISION_ENERGY=0.0
59.389027 1635.892212
68.178131 2037.767822
69.213425 1837.672607
74.266518 1925.593262
84.885834 1724.996826
131.049286 9402.544922
137.059601 7616.959473
153.018265 19551.705078
162.067566 8149.44043
163.075531 6624.844238
195.028564 8407.935547
229.050003 2258.897705
232.352386 1872.991577
251.071289 4199.685547
271.095428 2574.034424
283.096436 2687.358398
311.05423 2518.093506
379.116882 2451.874268
386.888184 1656.717041
407.111694 3622.014648
433.093872 4047.875732
435.108032 3779.223145
437.123871 6123.755859
447.109222 4253.32666
465.117432 4881.366699
END IONS
BEGIN IONS
SCANS=350
PEPMASS=505.1105
CHARGE=1
COLLISION_ENERGY=0.0
54.501183 1610.55481
55.028069 1676.775269
66.276855 1772.991943
80.711304 1822.574951
104.402649 2017.802734
117.362259 1688.325317
149.271255 1686.397949
157.591034 1876.049683
166.097519 2072.294922
191.927551 1819.292114
202.060059 2499.170654
409.077484 1758.888184
523.108948 1837.825439
526.052429 1854.621582
END IONS
BEGIN IONS
SCANS=351
PEPMASS=564.12677
CHARGE=0
COLLISION_ENERGY=0.0
66.712074 1822.928955
73.388519 1891.202026
75.609825 1813.783813
76.521225 2067.020996
120.969307 2490.999023
127.039032 3285.408203
139.039047 154851.03125
140.042526 6215.662598
151.039169 7715.177246
163.03923 6672.055176
213.05455 3420.513184
231.065491 4161.705078
242.057724 4842.994629
259.06012 9518.209961
270.051849 6148.369629
271.059937 6360.452637
288.063568 16258.291016
367.081757 2997.899414
379.082245 4822.682129
408.083466 4387.930664
409.091492 7075.414551
425.088043 2642.029541
426.095093 19140.179688
427.102448 26925.474609
446.862061 1930.816895
END IONS
BEGIN IONS
SCANS=352
PEPMASS=565.13403
CHARGE=1
COLLISION_ENERGY=0.0
62.793591 3354.508545
67.738632 1980.898193
70.944382 1872.58667
127.03875 2620.131348
139.038986 207277.03125
139.044189 4094.770996
151.039124 16695.068359
163.038956 5398.373535
181.049713 2970.220215
229.049469 4443.982422
243.064667 5164.063965
255.066132 4677.274902
259.060242 13133.569336
271.060028 11106.692383
277.070953 8781.135742
289.070404 5881.462891
363.085327 2170.685547
379.083069 4316.688477
391.081573 5869.706543
409.092468 7891.487305
421.093079 3402.947266
427.06778 3640.623047
427.102448 53554.652344
494.011383 2176.364258
END IONS
BEGIN IONS
SCANS=353
PEPMASS=547.12292
CHARGE=1
COLLISION_ENERGY=0.0
58.310375 1800.598999
67.61274 1985.016724
76.139336 1794.828979
98.837494 1913.404663
139.033203 3021.727539
139.039032 128449.757812
151.038834 11212.19043
152.661209 1644.260376
163.039246 7675.478516
229.049835 2984.800293
231.065582 2362.552246
243.065216 5405.859863
255.064621 3341.273438
271.060516 13813.123047
283.060028 4952.674805
361.067474 2176.15918
367.081635 5849.034668
379.081787 8110.058105
391.081146 7930.090332
403.082458 4247.505371
409.09198 42930.105469
421.09079 4764.774902
454.551758 1873.76123
529.115112 3287.086182
END IONS
BEGIN IONS
SCANS=354
PEPMASS=587.11597
CHARGE=1
COLLISION_ENERGY=0.0
88.756958 1603.799194
104.743652 1831.134521
110.549698 1695.179565
157.986237 1843.740356
186.621155 2056.770752
223.523239 1768.862427
245.811005 1907.710693
260.244446 2041.215576
309.132935 1769.398804
449.084564 4342.761719
END IONS
BEGIN IONS
SCANS=355
PEPMASS=687.28589
CHARGE=1
COLLISION_ENERGY=0.0
73.046967 924.619019
85.028366 6888.875977
131.049042 3859.095215
133.06485 14032.022461
135.080582 2478.081787
137.059692 69824.6875
151.075378 4821.424805
163.075348 25629.378906
189.091049 3265.021973
203.106613 5691.972168
219.101639 1496.199463
235.111496 1123.179077
245.097031 645.292358
263.107056 1839.649414
295.132935 15863.826172
327.13385 941.615112
327.159088 31353.759766
328.163025 1043.397705
344.161011 1463.536377
345.168488 5094.584473
403.751678 492.167908
411.177338 415.953583
431.084167 438.092926
432.087463 693.201111
END IONS
BEGIN IONS
SCANS=356
PEPMASS=709.26782
CHARGE=1
COLLISION_ENERGY=0.0
74.946091 3530.676758
78.805748 38774.621094
78.808983 141469.796875
78.920288 6843.587402
79.77179 4379.085449
107.431038 4358.949219
126.361748 3989.176514
177.312836 5361.697266
177.320724 9250.027344
186.840881 4008.512451
379.135254 7991.96875
393.152527 23678.802734
435.147858 29358.544922
529.204956 7492.736816
547.214905 74766.921875
589.226135 8422.80957
END IONS
BEGIN IONS
SCANS=357
PEPMASS=725.24176
CHARGE=1
COLLISION_ENERGY=0.0
79.506477 375.489319
79.751793 388.083374
80.58062 992.924622
80.583939 4637.909668
108.307465 394.381073
112.963043 385.546875
152.876724 395.980713
159.201248 382.239288
204.779221 359.647095
248.38147 364.155762
249.043869 863.911072
310.210144 402.797089
338.087006 379.288452
368.094299 692.995056
383.116913 1181.886108
386.102936 2315.552002
401.127441 2875.039307
404.113983 1346.968506
419.137909 1437.237671
442.154297 718.12384
444.142883 477.987396
481.775848 366.868011
534.036377 380.588623
563.179321 2866.88501
END IONS
BEGIN IONS
SCANS=358
PEPMASS=162.03169
CHARGE=0
COLLISION_ENERGY=0.0
40.760303 4556.844238
44.684193 2047.139893
57.995907 2200.87085
68.997108 3180.22998
91.054268 80655.46875
107.049202 189201.625
119.049194 180802.75
134.036301 28312.634766
135.044052 17637.335938
END IONS
BEGIN IONS
SCANS=359
PEPMASS=163.03897
CHARGE=1
COLLISION_ENERGY=0.0
45.033581 2168.013916
54.691872 1735.552002
59.910583 1998.592896
91.054283 12582.356445
107.049164 29770.798828
119.049133 29190.921875
135.044098 3876.837158
186.583282 1610.630737
END IONS
BEGIN IONS
SCANS=360
PEPMASS=227.17702
CHARGE=1
COLLISION_ENERGY=0.0
53.604149 1736.306152
67.681541 2002.588013
69.069916 1922.368164
96.080818 9253.739258
106.457542 1949.920288
113.107315 2988.524902
114.091393 9113.649414
132.809479 2113.750977
174.978928 1741.564575
180.154999 1795.842041
200.895798 1788.677246
209.16478 9460.250977
END IONS
BEGIN IONS
SCANS=361
PEPMASS=273.07574
CHARGE=1
COLLISION_ENERGY=0.0
50.671661 1829.480591
67.943192 1808.528076
95.049088 28558.566406
107.049088 46123.546875
121.028442 5196.598145
123.044014 150733.0625
151.038895 45136.882812
153.018143 24586.429688
179.033859 76845.21875
225.054749 7195.460449
227.070282 31981.425781
245.080582 8745.520508
255.048904 3446.261475
255.065109 54914.777344
END IONS
BEGIN IONS
SCANS=362
PEPMASS=285.22128
CHARGE=0
COLLISION_ENERGY=0.0
65.77964 1827.442261
69.069763 1846.220581
99.524521 1835.501465
103.063103 1814.35437
105.069672 2099.488525
106.058037 2035.997803
161.0961 4784.328613
175.147964 2571.442871
181.535004 1709.412842
186.573883 1886.438477
211.14859 1596.744263
242.847702 1810.999878
243.884277 1766.559692
261.894348 1868.057983
END IONS
BEGIN IONS
SCANS=363
PEPMASS=286.04773
CHARGE=0
COLLISION_ENERGY=0.0
52.571301 1897.657349
52.633377 1796.043213
57.697258 2154.779053
123.012672 1731.309326
135.044235 6689.775391
137.024048 1935.300903
153.018188 23642.023438
202.565674 1761.64624
230.053467 1832.103882
258.048553 48751.820312
END IONS
BEGIN IONS
SCANS=364
PEPMASS=287.05502
CHARGE=1
COLLISION_ENERGY=0.0
91.515778 1997.977173
91.555145 1747.113159
101.133865 1865.136353
135.044449 3046.759033
135.799332 2166.668213
137.023163 2328.00708
153.018387 12603.283203
161.308243 1893.157104
215.180618 2188.141357
263.815643 1871.50647
END IONS
BEGIN IONS
SCANS=365
PEPMASS=409.14932
CHARGE=1
COLLISION_ENERGY=0.0
57.069935 7160.506348
83.012749 5047.54834
95.085526 11092.706055
111.080452 6057.647949
113.096115 10832.458984
157.101151 6719.597656
187.111893 8432.833008
201.091034 8497.776367
227.143234 9516.886719
249.075943 21710.070312
253.122467 17848.042969
271.132996 17798.630859
281.11731 20565.205078
299.127869 30306.117188
317.138489 23067.171875
327.122986 26579.445312
345.133392 73689.351562
363.144104 30646.587891
373.128448 23475.318359
391.139191 13736.739258
427.160126 48012.445312
428.163666 1239.989258
END IONS
BEGIN IONS
SCANS=366
PEPMASS=839.27325
CHARGE=1
COLLISION_ENERGY=0.0
108.094543 1902.751099
116.504784 1813.662598
130.959793 2409.333252
147.227036 1947.419678
156.243591 2349.462891
158.247711 2027.711914
276.261017 2322.44873
333.638214 1937.445801
431.131348 720638.0625
431.207764 4991.086914
432.134705 33539.214844
END IONS
BEGIN IONS
SCANS=367
PEPMASS=431.13126
CHARGE=1
COLLISION_ENERGY=0.0
51.222755 7738.69873
57.510143 9166.814453
59.37965 8273.855469
75.562828 8375.685547
93.830292 8172.63623
112.286316 8481.676758
122.101204 8369.299805
156.070648 9150.222656
360.199707 8934.996094
END IONS
BEGIN IONS
SCANS=368
PEPMASS=447.10519
CHARGE=1
COLLISION_ENERGY=0.0
52.169399 1336.833252
53.633244 1365.061768
63.73481 1419.119995
70.604187 1560.239136
97.287796 1482.399048
105.851929 1346.845825
119.399239 1419.512573
119.504478 1597.104126
425.241394 1630.618286
END IONS
BEGIN IONS
SCANS=369
PEPMASS=425.14423
CHARGE=0
COLLISION_ENERGY=0.0
57.069973 6678.617676
59.049244 3712.519287
69.069839 3130.702881
83.012833 3443.906738
95.085487 8828.051758
113.095901 9402.288086
157.101639 8846.265625
187.111725 8721.499023
201.091431 11215.333008
249.076096 17557.769531
253.122726 15986.150391
271.133423 22750.792969
281.11734 21769.152344
299.127838 31027.851562
317.138611 26629.822266
327.122894 36159.246094
345.13324 70239.265625
361.128418 32889.308594
363.143982 35518.210938
373.128296 23638.552734
END IONS
BEGIN IONS
SCANS=370
PEPMASS=871.26312
CHARGE=1
COLLISION_ENERGY=0.0
107.004753 2058.682617
113.246277 1707.411011
117.150459 1820.240112
146.769623 1955.812866
166.161926 1985.997314
185.27713 2047.06189
212.005356 2013.831787
401.059021 1848.877441
413.903076 1995.501465
447.068176 2611.727539
447.127136 105030.703125
448.130646 3275.812256
503.580597 1970.238159
END IONS
BEGIN IONS
SCANS=371
PEPMASS=447.12616
CHARGE=0
COLLISION_ENERGY=0.0
51.797558 1371.855713
94.865921 1447.352783
95.351715 1686.288696
111.092537 1429.568726
164.54451 1427.074707
197.236435 1440.051025
419.74527 1432.380493
END IONS
BEGIN IONS
SCANS=372
PEPMASS=441.13913
CHARGE=1
COLLISION_ENERGY=0.0
50.713554 1574.580078
55.069588 1884.846802
57.06992 8583.109375
62.184193 1764.37854
74.899277 1721.450439
117.898964 1689.363159
120.534309 1778.982666
177.054718 13291.729492
191.033798 4095.406738
195.02887 9321.512695
205.049484 10848.96875
233.044327 10077.30957
247.06015 5016.054199
251.055283 13220.59668
261.040405 3746.977051
275.05542 3870.465332
307.046509 3373.495361
325.055603 35586.992188
349.128418 7621.833496
353.050781 7544.249512
371.0625 3017.918213
377.124023 4135.699219
395.134979 8415.413086
405.117371 2178.366211
459.150024 3480.657715
END IONS
BEGIN IONS
SCANS=373
PEPMASS=903.25293
CHARGE=1
COLLISION_ENERGY=0.0
109.54557 1846.293945
113.220222 1929.65918
115.708916 2033.262207
122.231613 1892.247681
172.802444 1707.184448
245.128113 1861.665283
324.215576 1730.55603
331.892181 1910.366211
332.216797 1757.227417
379.366302 2179.450439
411.717529 1973.092285
418.104797 2114.240723
463.089691 1838.773682
463.121185 75459.203125
464.125977 2640.431396
464.92215 1998.010376
479.05423 1975.318237
548.09082 2258.812012
714.899536 2173.769287
939.988342 2076.762207
END IONS
BEGIN IONS
SCANS=374
PEPMASS=463.12109
CHARGE=1
COLLISION_ENERGY=0.0
50.279545 1989.613403
51.457253 1897.673218
51.458672 4755.772461
52.375813 1796.573975
63.840271 1825.345459
87.444702 1964.165894
127.830109 1667.655029
147.226578 1974.004028
161.129837 1980.584595
164.323914 1830.435425
190.204285 1704.961914
206.930847 1714.543579
216.716797 2008.035156
261.835205 1590.825806
389.10318 1768.595093
424.34201 1890.554932
END IONS
BEGIN IONS
SCANS=375
PEPMASS=479.09503
CHARGE=1
COLLISION_ENERGY=0.0
64.195808 1669.984375
91.821754 1641.916626
98.486229 1693.906128
123.068291 1946.811523
135.736298 1778.317505
136.725571 2008.148926
143.91832 1620.616943
170.964417 1632.487061
234.944763 2029.656982
239.378235 1627.511963
242.019318 1888.449829
END IONS
BEGIN IONS
SCANS=376
PEPMASS=597.1814
CHARGE=1
COLLISION_ENERGY=0.0
69.033501 12076.808594
71.046684 7709.14502
71.049164 124941.070312
85.02507 6823.412598
85.028427 172911.640625
129.054642 55870.144531
153.018311 90622.460938
163.039017 69335.664062
165.018295 12124.43457
195.028915 66670.109375
219.0289 30490.529297
231.028214 3853.991943
245.044586 31058.396484
263.055206 32345.007812
281.065277 10328.72168
289.07077 482078.125
301.070984 16155.640625
313.070557 9456.536133
331.08136 36059.519531
355.081726 39300.613281
367.081146 7367.547852
381.09671 19120.023438
399.107361 42504.800781
417.117676 13861.4375
433.113556 13047.518555
435.130859 16101.550781
451.12439 14164.28125
END IONS
BEGIN IONS
SCANS=377
PEPMASS=619.16333
CHARGE=1
COLLISION_ENERGY=0.0
68.794495 3460.242188
68.797142 14082.806641
71.586403 775.237183
78.412926 735.254456
118.977325 880.702209
128.088394 819.733398
148.697205 665.584351
184.552078 687.826782
201.809158 872.492249
210.694153 681.344177
250.105392 743.645874
271.38562 663.45575
298.347656 682.614075
311.05307 4176.866211
331.100281 16636.013672
337.052521 2353.63916
357.515045 797.42627
419.411011 893.753418
451.328186 832.395325
473.104736 2618.296631
473.796722 740.843323
483.109924 7483.40332
493.216034 764.062134
END IONS
BEGIN IONS
SCANS=378
PEPMASS=635.13727
CHARGE=1
COLLISION_ENERGY=0.0
70.571648 552.331787
75.176437 349.214172
83.832954 314.831543
98.975418 1677.723755
116.985847 484.99588
143.001144 827.142395
158.996429 690.135071
161.012039 605.193909
193.016861 594.303162
201.006622 941.737793
218.996323 563.082397
219.016983 1429.950684
237.006561 569.540344
309.007568 671.580139
327.017853 2046.26709
331.099274 437.558563
345.028198 2719.611328
363.038849 2575.649902
368.044983 482.331726
368.735504 354.187469
488.081787 346.064026
489.068787 1314.01416
617.149414 3262.769287
653.139282 3922.871582
END IONS
BEGIN IONS
SCANS=379
PEPMASS=295.1893
CHARGE=1
COLLISION_ENERGY=0.0
72.951012 1733.958984
75.521591 1896.862183
81.874054 1837.88562
108.443275 1578.268066
115.200981 1769.147949
133.064911 6939.120605
176.840256 1556.452759
185.740738 1608.811646
217.922836 1864.642944
221.117111 1657.466675
225.435028 1764.0802
238.498978 1864.116577
242.567413 1872.696045
271.521118 1736.223877
END IONS
BEGIN IONS
SCANS=380
PEPMASS=265.11829
CHARGE=1
COLLISION_ENERGY=0.0
83.060402 384835.5
84.044388 2177900.0
91.054237 1559056.5
129.065872 1086172.375
130.049866 9335292.0
136.075714 1234529.25
147.076431 895948.4375
190.335403 33135.148438
219.112488 172537.015625
247.107498 184024.765625
248.09201 212327.8125
END IONS
BEGIN IONS
SCANS=381
PEPMASS=247.10716
CHARGE=0
COLLISION_ENERGY=0.0
83.060555 6007.218262
84.044388 44323.949219
91.054222 21705.318359
124.087082 13074.522461
130.049942 12775.164062
136.075699 55387.214844
211.414062 1676.404175
270.477936 1763.850952
END IONS
BEGIN IONS
SCANS=382
PEPMASS=551.21124
CHARGE=1
COLLISION_ENERGY=0.0
58.590626 1719.001221
67.276611 1655.078491
76.929466 1679.984619
88.105034 1689.897461
111.085091 1909.800903
123.052803 2516.048584
145.140259 1804.364258
185.65123 1817.443604
232.278442 1904.162842
267.211456 1706.235352
270.074127 5425.367188
287.100372 74133.671875
287.121094 2011.885986
399.016571 2143.668457
405.109619 1967.512939
END IONS
BEGIN IONS
SCANS=383
PEPMASS=287.10022
CHARGE=1
COLLISION_ENERGY=0.0
54.981739 3200.56958
77.630486 3499.193604
123.052963 65051.941406
124.03698 5367.850586
151.047699 24245.982422
152.031937 32306.978516
159.041962 10127.079102
169.058395 23466.722656
220.726929 3084.926514
242.079178 16105.55957
269.089203 4341.518066
270.073883 109191.351562
END IONS
BEGIN IONS
SCANS=384
PEPMASS=529.22931
CHARGE=1
COLLISION_ENERGY=0.0
56.20797 1798.777344
59.068825 2073.686523
86.786446 1849.893799
115.945801 1803.829834
119.820099 1681.328613
130.307587 1771.076294
186.042969 1753.848877
237.867462 1786.606079
281.061188 1728.009521
306.825226 1784.421143
478.038696 2132.866211
END IONS
BEGIN IONS
SCANS=385
PEPMASS=303.07416
CHARGE=1
COLLISION_ENERGY=0.0
55.503624 1733.142578
61.000847 2042.118164
65.241798 1980.489502
65.709099 1697.793701
83.590355 1914.929199
98.343834 1832.538086
124.467903 1743.557373
145.034286 1867.7229
182.882568 1568.37561
208.883179 4939.54834
220.84903 1820.805298
280.86853 2654.21167
END IONS
BEGIN IONS
SCANS=386
PEPMASS=300.06339
CHARGE=0
COLLISION_ENERGY=0.0
53.96516 1880.6427
58.2519 1911.595825
119.049004 4103.123047
121.028488 2899.797852
129.651031 2061.626465
168.005386 35645.597656
186.016144 10928.824219
227.944122 2116.910889
254.057022 15529.44043
257.0448 16425.701172
282.052429 47704.882812
END IONS
BEGIN IONS
SCANS=387
PEPMASS=301.07068
CHARGE=1
COLLISION_ENERGY=0.0
71.512871 2593.360107
75.663017 2701.163818
93.809418 2687.332764
101.12574 2823.252441
119.048798 2844.557861
121.02787 3723.134766
133.451309 3135.124023
168.00531 29661.820312
186.015305 3550.598633
END IONS
BEGIN IONS
SCANS=388
PEPMASS=302.04266
CHARGE=0
COLLISION_ENERGY=0.0
63.214924 1718.464844
67.669029 1633.67981
82.074966 1723.043945
96.27729 1767.776001
119.495079 1790.561523
137.023499 6679.678711
153.018417 5156.128418
165.018494 4293.54248
201.054504 2587.731201
218.053299 2374.368652
229.049744 8748.047852
246.048309 5350.183594
257.044434 6483.677734
274.043915 11545.758789
END IONS
BEGIN IONS
SCANS=389
PEPMASS=303.04993
CHARGE=1
COLLISION_ENERGY=0.0
65.038719 1554.695923
68.997162 2928.645508
75.763832 2815.22168
111.007713 5803.521973
121.028259 8649.498047
137.0233 25864.851562
153.018234 33187.050781
165.018234 22645.75
183.028885 9092.039062
201.054794 13750.883789
229.049469 44498.957031
247.059921 10848.830078
257.044434 35620.867188
274.047516 10129.99707
285.039246 20575.908203
END IONS
BEGIN IONS
SCANS=390
PEPMASS=307.08124
CHARGE=1
COLLISION_ENERGY=0.0
67.054245 396.507294
68.997208 454.078003
95.049133 1212.900146
139.039001 128079.890625
151.038986 5370.67627
163.038986 12887.395508
169.0495 4212.831055
181.049667 9111.022461
195.065323 5471.448242
223.060242 3242.564209
247.060013 1037.090454
255.881302 1480.015991
283.875458 760.365967
289.07132 2147.617188
END IONS
BEGIN IONS
SCANS=391
PEPMASS=271.06009
CHARGE=1
COLLISION_ENERGY=0.0
61.915497 383.542389
67.01786 738.639893
67.763885 780.437073
67.766113 667.156372
81.069855 1010.161072
119.048973 3162.655762
121.028381 898.266724
145.028641 1091.561035
153.01828 8655.177734
171.028687 896.00885
202.1073 901.450989
END IONS
BEGIN IONS
SCANS=392
PEPMASS=374.10016
CHARGE=0
COLLISION_ENERGY=0.0
52.736019 3275.26123
61.130074 7067.754395
71.880417 3718.582031
93.774529 10846.603516
93.7789 18975.628906
137.060013 7669.439941
151.038956 36873.347656
178.062469 11370.680664
183.028992 20797.730469
197.044754 13157.142578
217.049606 29311.126953
271.060303 111699.53125
299.055145 701348.5
317.065704 1191563.0
342.073486 1357580.5
END IONS
BEGIN IONS
SCANS=393
PEPMASS=375.10745
CHARGE=1
COLLISION_ENERGY=0.0
50.897495 17090.144531
100.468559 15347.758789
128.643646 16378.818359
235.442276 16700.359375
271.059875 33052.28125
299.055298 322476.15625
317.065735 445062.75
342.073456 512769.09375
396.297211 15856.53418
END IONS
BEGIN IONS
SCANS=394
PEPMASS=771.18958
CHARGE=1
COLLISION_ENERGY=0.0
96.410423 2258.675293
99.274338 3355.213623
125.421158 2301.121338
136.395889 2449.833984
156.160904 2253.130127
180.977097 2351.915527
185.414047 2243.36377
367.042786 17078.453125
382.06604 40878.238281
397.089478 1260883.125
397.158112 8938.521484
398.093292 38034.917969
438.115784 8748.451172
END IONS
BEGIN IONS
SCANS=395
PEPMASS=397.08939
CHARGE=1
COLLISION_ENERGY=0.0
51.25367 773.490906
51.522152 765.970215
51.664909 716.796448
51.947296 1034.216553
73.998657 892.025146
93.160988 879.419678
147.525177 921.088684
148.858475 797.094055
151.52179 740.951538
157.738678 859.875793
211.898285 735.535156
348.173767 1022.367859
367.017365 905.895264
367.041962 5386.733398
END IONS
BEGIN IONS
SCANS=396
PEPMASS=413.06332
CHARGE=1
COLLISION_ENERGY=0.0
58.998142 303.998352
62.046738 298.947937
68.625893 308.100098
74.030067 319.35376
74.913483 309.195953
94.529015 337.16037
112.771873 318.933502
116.096581 393.521301
130.995132 302.663269
148.453979 384.368256
179.826614 317.847382
267.475403 356.975342
267.493958 375.898651
298.242432 296.660645
344.675262 451.017609
366.184998 323.977783
381.058014 796.336365
393.362305 326.246857
END IONS
BEGIN IONS
SCANS=397
PEPMASS=787.16351
CHARGE=1
COLLISION_ENERGY=0.0
82.590736 336.395538
90.493507 362.372925
91.338509 372.894104
91.473289 318.550323
114.915688 348.878326
237.691086 344.893829
336.581268 362.268951
352.026947 535.194824
381.058533 550.598511
391.03299 463.597443
410.50412 408.722504
413.063538 13986.234375
431.065155 730.627502
449.076416 1149.532959
684.384216 347.969818
757.107605 1345.874146
END IONS
BEGIN IONS
SCANS=398
PEPMASS=451.28427
CHARGE=1
COLLISION_ENERGY=0.0
53.451809 3059.409668
53.854492 3302.998291
66.027229 3660.491211
77.279709 3082.986084
95.085457 28693.421875
107.085594 3481.115479
109.101204 6770.096191
149.132538 6798.689453
191.179504 22394.425781
200.082825 21522.289062
201.091064 1069753.0
202.094681 21612.058594
215.10672 173025.1875
241.122498 30254.855469
257.1539 44504.308594
269.154144 4991.444824
339.820831 3205.194092
405.2789 35137.945312
END IONS
BEGIN IONS
SCANS=399
PEPMASS=923.54321
CHARGE=1
COLLISION_ENERGY=0.0
110.274429 1973.887939
118.31897 1856.336426
118.695396 1777.539185
138.606857 1970.547241
148.95108 2335.043457
151.751633 1840.320679
201.091507 2784.117188
223.073105 68365.609375
224.076309 3739.048584
234.644028 1914.098877
282.737885 2013.756226
340.77417 2103.956055
345.824188 2157.756348
350.924408 1773.027954
398.57785 2337.733154
443.221954 2159.584473
458.242737 49610.5
473.266418 507872.34375
474.269897 30131.076172
514.292908 14274.629883
595.35321 2247.688721
874.410767 2030.687988
END IONS
BEGIN IONS
SCANS=400
PEPMASS=473.26624
CHARGE=1
COLLISION_ENERGY=0.0
52.586006 6235.319336
54.341583 1905.049561
57.988319 2364.766357
69.438683 1741.397583
83.849518 2060.343262
107.17804 1705.424927
115.371719 1769.727661
186.792175 1915.541748
223.07312 28922.164062
224.080109 2010.114136
293.981659 1920.503052
317.400879 1694.81897
450.100952 1863.280518
END IONS
BEGIN IONS
SCANS=401
PEPMASS=901.56128
CHARGE=1
COLLISION_ENERGY=0.0
95.08564 19798.679688
104.030014 1992.453735
107.085396 2932.680176
109.101288 8121.038574
121.101357 2557.151611
147.116898 4599.620605
200.08345 10818.607422
201.091171 509724.4375
203.179733 25231.808594
215.106781 65205.9375
241.122696 13233.842773
257.153717 20297.761719
263.201111 5300.924316
309.48111 1992.008423
331.468323 1875.826782
405.279083 23956.322266
438.925018 2229.834229
451.28476 47036.242188
689.855225 2131.48291
927.870972 2372.397461
END IONS
BEGIN IONS
SCANS=402
PEPMASS=597.39386
CHARGE=1
COLLISION_ENERGY=0.0
90.524292 1797.978027
91.959763 1785.844849
96.653458 1857.762207
107.085403 2273.806641
119.085396 5316.110352
120.694199 1893.760254
145.101089 2535.800293
147.116837 7723.193848
185.277634 1810.262207
196.616959 1639.366821
242.586761 1755.503052
266.902649 1890.702393
324.230469 1799.844238
516.231934 1922.638428
539.304688 1984.298218
END IONS
BEGIN IONS
SCANS=403
PEPMASS=610.18976
CHARGE=0
COLLISION_ENERGY=0.0
67.375175 2304.602295
73.046783 20527.009766
91.057442 7016.474609
114.073547 2751.920166
119.085487 4702.967773
123.116859 4799.168945
149.045044 7044.82373
167.055359 3114.552734
170.529099 1697.781738
202.107208 3059.105957
221.084778 9283.985352
239.095657 6496.057617
281.050873 6581.054688
283.26358 5942.288574
285.009613 19329.46875
299.061859 10934.797852
312.25351 6389.256348
340.321594 4509.696289
344.976135 2366.99292
355.070007 46537.585938
400.985046 4597.174316
415.03656 4521.27002
418.99704 3177.149414
453.450714 2073.363281
479.504303 1684.218628
489.05658 2579.575684
END IONS
BEGIN IONS
SCANS=404
PEPMASS=611.19702
CHARGE=1
COLLISION_ENERGY=0.0
69.033684 898.295227
71.049194 8946.896484
72.052559 1903.139771
85.028427 10248.035156
86.031929 1437.76001
129.054749 2092.775635
153.018173 5963.234863
177.05455 5283.615723
178.058151 3211.909912
195.028854 3894.871582
196.032135 2171.892578
219.029083 1812.071045
245.044525 1095.835571
246.048401 824.437317
263.054962 1616.289185
264.058777 1813.493408
303.086426 15068.790039
304.089813 14321.825195
305.092072 13710.285156
346.100922 1127.925049
347.102478 1304.693481
357.067932 1272.084595
358.068054 999.988342
371.103516 1012.707886
413.124146 758.176575
415.129211 2336.043701
431.128174 614.846008
433.140137 595.32196
450.148712 579.588806
451.150696 858.996338
END IONS
BEGIN IONS
SCANS=405
PEPMASS=633.17902
CHARGE=1
COLLISION_ENERGY=0.0
70.354492 6173.988281
154.204758 1730.233765
157.800934 1895.289673
291.804565 1604.352051
318.501007 2064.879395
325.069092 1995.802856
331.101471 9391.056641
459.595367 2060.015381
483.111481 5961.603027
487.119629 1977.738403
545.585266 1915.878662
END IONS
BEGIN IONS
SCANS=406
PEPMASS=625.21271
CHARGE=1
COLLISION_ENERGY=0.0
85.028404 3752.080078
88.376343 1912.320435
90.08551 1949.303223
100.881432 1746.914551
126.605453 2025.183105
127.163338 2015.771729
163.038986 33133.644531
164.515015 1819.452637
177.01297 1724.858032
179.426193 1825.557129
325.092407 6817.322266
401.840179 2139.599609
545.761536 2111.298096
END IONS
BEGIN IONS
SCANS=407
PEPMASS=647.19464
CHARGE=1
COLLISION_ENERGY=0.0
71.909187 3194.327881
71.911827 6063.405273
93.804062 1759.057129
116.60582 1813.528931
143.050522 1687.449585
155.045639 2271.258545
352.14798 1886.709961
457.328674 1813.055176
501.136902 13786.928711
END IONS
BEGIN IONS
SCANS=408
PEPMASS=232.12119
CHARGE=0
COLLISION_ENERGY=0.0
86.060036 21501.152344
143.073013 51074.816406
158.060364 23669.964844
159.067947 199747.046875
173.083618 126727.3125
174.091354 2658479.5
END IONS
BEGIN IONS
SCANS=409
PEPMASS=233.12845
CHARGE=1
COLLISION_ENERGY=0.0
70.005188 20233.068359
72.686966 21621.673828
77.597153 21696.775391
83.81942 23303.580078
86.059998 61563.601562
143.073135 117569.164062
159.067932 461668.71875
174.091415 8650045.0
174.111389 67877.820312
175.094742 61560.914062
216.102112 526165.375
END IONS
BEGIN IONS
SCANS=410
PEPMASS=487.23157
CHARGE=1
COLLISION_ENERGY=0.0
55.344986 1665.392212
56.081535 1701.0354
61.881664 1672.813232
66.641266 1757.143799
68.698013 1701.978149
68.828957 1970.036255
109.665779 1797.433716
115.615211 1705.263794
126.107765 1657.014282
255.093674 2558.265381
255.110596 71922.710938
348.838898 1658.169678
354.387482 1838.731323
END IONS
BEGIN IONS
SCANS=411
PEPMASS=255.1104
CHARGE=1
COLLISION_ENERGY=0.0
51.218582 2724.926758
53.157772 2328.795654
53.436871 2512.106689
89.447174 2444.199951
94.662666 2399.537598
111.086143 2506.696045
116.615044 2413.787354
123.014061 2350.504883
183.001404 2924.199219
206.343079 2335.511963
END IONS
BEGIN IONS
SCANS=412
PEPMASS=465.24963
CHARGE=1
COLLISION_ENERGY=0.0
66.942596 965.316833
71.10482 904.656677
72.39859 1036.756714
86.059998 2612.454834
90.533783 958.659302
143.073151 2957.022949
159.06778 6625.855957
174.091339 292254.84375
175.094696 3370.678467
216.102066 16768.205078
233.128571 105131.382812
234.131592 1408.307251
253.029419 972.280212
281.270325 946.538025
360.621765 942.007996
400.602112 942.646301
426.326599 894.73645
END IONS
BEGIN IONS
SCANS=413
PEPMASS=271.08435
CHARGE=1
COLLISION_ENERGY=0.0
50.991764 1629.962402
60.963448 1711.922241
69.615067 1736.912842
82.923256 1824.937256
96.347572 2174.848877
101.937119 1870.289185
106.599129 1582.040649
157.044128 1478.73291
198.820297 1849.990112
208.811569 2110.19751
214.66124 1780.234619
241.247437 1691.109741
END IONS
BEGIN IONS
SCANS=414
PEPMASS=255.15668
CHARGE=1
COLLISION_ENERGY=0.0
51.611774 1768.621094
51.899132 1580.671875
57.02467 2026.440186
57.069984 5192.569824
68.656738 1783.000732
109.101128 3234.105957
139.0755 2508.032471
149.132507 2897.627197
151.148056 4716.585938
167.14325 2752.668701
195.13797 20896.804688
200.506943 1685.134033
226.428314 1551.546753
END IONS
BEGIN IONS
SCANS=415
PEPMASS=103.03842
CHARGE=1
COLLISION_ENERGY=0.0
47.012802 5998.106934
57.033508 386641.5625
60.04443 5797.070801
75.007652 19040.023438
85.028397 264456.03125
END IONS
BEGIN IONS
SCANS=416
PEPMASS=143.03148
CHARGE=0
COLLISION_ENERGY=0.0
55.054287 1816.985229
55.934467 2789.052979
56.942249 2656.271484
113.963684 5916.632324
114.963074 5906.524902
114.9673 3682.621094
116.971893 10555.27832
117.979767 13842.597656
END IONS
BEGIN IONS
SCANS=417
PEPMASS=138.09134
CHARGE=1
COLLISION_ENERGY=0.0
42.033894 2713.415039
55.934433 23698.158203
93.069931 25790.019531
103.054245 77176.96875
114.971481 49989.042969
120.080765 1168829.875
121.084091 56745.4375
END IONS
BEGIN IONS
SCANS=418
PEPMASS=120.08022
CHARGE=1
COLLISION_ENERGY=0.0
42.033871 49113.113281
91.054237 128978.28125
93.069862 453128.09375
103.054207 1477618.25
END IONS
BEGIN IONS
SCANS=419
PEPMASS=187.05769
CHARGE=0
COLLISION_ENERGY=0.0
46.065151 1789.945923
55.934422 10785.182617
113.963806 3773.698242
114.971474 7034.052734
119.95047 3408.241455
119.975182 5098.275391
135.945297 3416.80957
163.940323 14911.038086
END IONS
BEGIN IONS
SCANS=420
PEPMASS=178.05324
CHARGE=1
COLLISION_ENERGY=0.0
42.033867 436452.375
73.010681 79834.5625
74.023651 102699.335938
75.031471 80376.539062
88.039261 1433277.75
120.01133 136620.203125
137.014099 199745.28125
161.026657 65868.007812
END IONS
BEGIN IONS
SCANS=421
PEPMASS=377.08115
CHARGE=1
COLLISION_ENERGY=0.0
51.996868 1740.963867
77.447998 1713.381714
78.422089 1756.402832
97.013489 6144.35791
99.970718 1691.148438
110.021263 8942.597656
157.146561 1770.383179
158.996048 10588.514648
200.035416 27721.015625
212.78476 2051.706543
268.986847 1925.228271
287.054413 2788.445312
335.089813 1738.300659
346.906128 1978.648193
END IONS
BEGIN IONS
SCANS=422
PEPMASS=200.03519
CHARGE=0
COLLISION_ENERGY=0.0
51.96529 1416.21228
53.982418 1451.654541
60.896198 1515.062744
84.972069 1916.931885
97.013435 132421.234375
110.021255 127648.0
110.026222 2853.842041
113.963852 3533.643066
141.958542 6148.335449
158.996078 106120.195312
END IONS
BEGIN IONS
SCANS=423
PEPMASS=355.09921
CHARGE=1
COLLISION_ENERGY=0.0
73.046875 3328.989014
88.039268 10178.595703
91.057426 3890.109619
112.710869 997.911011
129.275177 948.592224
137.014191 1357.642456
178.053268 7553.470703
285.01001 2227.567139
END IONS
BEGIN IONS
SCANS=424
PEPMASS=232.11795
CHARGE=1
COLLISION_ENERGY=0.0
55.054287 35952.957031
69.069908 30174.320312
76.039314 38104.023438
83.085518 178580.203125
111.080421 65025.253906
139.075333 22017.296875
157.085892 140187.296875
168.101868 127660.304688
175.096451 143980.828125
186.112473 96021.757812
196.097061 9763.013672
214.107407 153342.171875
END IONS
BEGIN IONS
SCANS=425
PEPMASS=214.10683
CHARGE=1
COLLISION_ENERGY=0.0
55.017941 25851.048828
55.054295 196836.890625
69.069931 136661.515625
83.085548 921080.1875
111.080482 372404.75
123.080482 106393.773438
139.075394 148621.28125
157.085968 855974.875
168.101929 533661.1875
175.096512 833741.625
186.112518 243660.984375
END IONS
BEGIN IONS
SCANS=426
PEPMASS=485.21057
CHARGE=1
COLLISION_ENERGY=0.0
52.10939 3667.04834
53.291306 3694.884277
82.396255 4056.196045
94.342316 3954.884521
99.352379 4093.178711
115.128189 3610.073975
184.831635 3314.455811
228.10817 13411.972656
254.100174 146815.375
265.428009 3680.918213
272.098083 11112.585938
285.733765 3533.256836
END IONS
BEGIN IONS
SCANS=427
PEPMASS=254.09988
CHARGE=1
COLLISION_ENERGY=0.0
59.716236 1998.536133
63.525806 2717.2146
77.017593 1781.273438
98.021179 18733.876953
100.583084 2120.385742
113.516029 1814.028931
137.918854 1775.147217
147.79213 1903.85437
179.068008 8198.686523
197.078598 4507.903809
199.104919 2108.773438
228.108322 5849.627441
END IONS
BEGIN IONS
SCANS=428
PEPMASS=196.0968
CHARGE=1
COLLISION_ENERGY=0.0
55.054306 2334.110352
67.054276 2071.068848
93.069908 3912.902832
95.085579 10602.355469
110.096458 4768.693848
123.080437 9578.429688
139.075409 38369.734375
156.10199 9935.051758
157.086029 5691.95459
168.101944 7575.136719
END IONS
BEGIN IONS
SCANS=429
PEPMASS=463.22861
CHARGE=1
COLLISION_ENERGY=0.0
54.881451 1656.47229
57.836895 1685.358276
62.008797 1774.312866
108.478905 1618.964722
117.307259 1709.572144
121.564339 1896.736816
133.687515 1585.995239
204.85611 1692.767578
292.366425 1769.429199
293.302795 1801.863281
351.888 1582.604248
414.351379 1883.563477
END IONS
BEGIN IONS
SCANS=430
PEPMASS=270.07382
CHARGE=1
COLLISION_ENERGY=0.0
63.552216 1590.010986
64.33683 1687.882935
71.038101 2042.770508
76.482735 1626.347778
86.237091 1634.687866
90.35331 1640.581421
123.275238 1886.155151
195.033234 2236.543457
211.052338 1788.121216
212.059738 3054.489502
213.043213 3935.55542
226.074829 11739.635742
244.085709 11047.566406
288.076294 13513.820312
END IONS
BEGIN IONS
SCANS=431
PEPMASS=360.04175
CHARGE=1
COLLISION_ENERGY=0.0
74.692001 1900.603882
78.624809 1796.517334
85.028587 6153.271973
99.044418 1771.150024
105.291916 1930.863403
118.032127 28057.433594
180.710373 1731.067383
181.834091 1812.850952
185.591187 1868.297607
214.943436 1675.848267
230.972122 1724.081055
233.202744 1539.149536
251.114014 1511.591919
337.529633 1721.752319
END IONS
BEGIN IONS
SCANS=432
PEPMASS=156.98976
CHARGE=1
COLLISION_ENERGY=0.0
46.474819 1611.488281
46.916218 1772.527222
46.949848 1621.2229
53.939167 3720.487305
74.93779 1701.556519
103.240059 1800.130371
112.976288 6207.419434
115.963951 11648.780273
126.955826 2222.043457
133.950211 3221.73999
END IONS
BEGIN IONS
SCANS=433
PEPMASS=124.03931
CHARGE=1
COLLISION_ENERGY=0.0
42.033886 2463.90918
49.634838 1673.57666
49.758362 1615.725586
60.479694 1806.777466
82.04422 2098.749756
96.044411 13946.138672
END IONS
BEGIN IONS
SCANS=434
PEPMASS=129.06586
CHARGE=1
COLLISION_ENERGY=0.0
41.038647 233992.53125
58.065159 414987.6875
69.033508 1290520.625
84.04438 1061557.375
86.060028 1341505.5
112.039307 397243.71875
END IONS
BEGIN IONS
SCANS=435
PEPMASS=139.03897
CHARGE=1
COLLISION_ENERGY=0.0
65.038628 191158.734375
93.033493 509217.65625
111.04406 979673.75
112.047478 28327.705078
END IONS
BEGIN IONS
SCANS=436
PEPMASS=177.01582
CHARGE=0
COLLISION_ENERGY=0.0
41.073917 1512.670288
47.017437 1670.395386
59.18639 1553.116455
95.317558 1666.174194
100.936066 1584.992676
110.15551 1643.47937
114.953049 1698.98877
114.971413 2175.133789
149.022903 1880.14856
159.772568 1738.589478
END IONS
BEGIN IONS
SCANS=437
PEPMASS=163.03896
CHARGE=1
COLLISION_ENERGY=0.0
42.754799 1573.88269
70.055855 1590.802246
83.353897 1882.035278
87.84182 1587.562378
135.04425 3400.312256
139.982193 2626.10376
178.844223 1588.157104
END IONS
BEGIN IONS
SCANS=438
PEPMASS=238.08412
CHARGE=0
COLLISION_ENERGY=0.0
50.317448 1773.904419
53.450558 1721.490845
68.997139 4357.304688
79.467133 1893.372437
91.054253 4916.086914
107.049095 1959.497925
117.033997 2515.52002
135.043869 4092.924561
163.039047 17138.277344
190.062485 11200.007812
195.064957 10172.560547
221.080811 45101.066406
END IONS
BEGIN IONS
SCANS=439
PEPMASS=239.0914
CHARGE=1
COLLISION_ENERGY=0.0
52.075478 1604.15686
53.112038 1638.587891
70.721504 1504.695068
89.929901 1994.662964
92.211792 1873.004272
92.702904 1677.384888
163.038956 14588.474609
190.062469 48850.484375
191.033951 29316.503906
193.085815 36099.847656
206.057434 31164.517578
221.080841 236427.453125
END IONS
BEGIN IONS
SCANS=440
PEPMASS=221.08028
CHARGE=1
COLLISION_ENERGY=0.0
163.038986 75934.492188
190.062454 204149.640625
191.033936 109125.179688
193.085983 144098.4375
END IONS
BEGIN IONS
SCANS=441
PEPMASS=104.0706
CHARGE=1
COLLISION_ENERGY=0.0
57.033569 13013.59375
58.036888 33183.390625
87.05703 13017.711914
87.063393 175778.421875
END IONS
BEGIN IONS
SCANS=442
PEPMASS=126.05254
CHARGE=1
COLLISION_ENERGY=0.0
43.017914 2321.871094
84.959709 61919.351562
108.044273 9611.495117
109.028381 8626.685547
END IONS
BEGIN IONS
SCANS=443
PEPMASS=152.04735
CHARGE=1
COLLISION_ENERGY=0.0
41.363354 1796.978149
43.458714 1744.637695
58.065338 2106.729248
59.072994 12431.972656
93.731003 1747.786499
100.903633 1734.567505
132.912125 1794.12561
END IONS
BEGIN IONS
SCANS=444
PEPMASS=156.1019
CHARGE=0
COLLISION_ENERGY=0.0
44.049519 12356200.0
44.052055 86642.726562
45.052856 80095.570312
53.038651 58597.25
79.021248 812086.75
81.033524 83285.773438
113.059761 184153.078125
124.075607 107491.6875
END IONS
BEGIN IONS
SCANS=445
PEPMASS=159.04004
CHARGE=0
COLLISION_ENERGY=0.0
46.028782 30329.277344
55.934444 119894.804688
74.023674 125321.320312
88.039322 150571.515625
113.034599 106985.4375
114.971504 165265.5625
135.945404 76138.039062
END IONS
BEGIN IONS
SCANS=446
PEPMASS=167.05635
CHARGE=1
COLLISION_ENERGY=0.0
40.276417 2268.219971
41.764622 3614.630127
42.033829 8213.950195
69.044777 11960.00293
94.03994 15894.705078
96.055634 66050.453125
123.066566 76108.070312
124.050529 375127.34375
149.045837 63440.15625
END IONS
BEGIN IONS
SCANS=447
PEPMASS=189.0383
CHARGE=0
COLLISION_ENERGY=0.0
66.296921 1464.220581
84.693535 1615.337891
108.477623 1556.823608
132.876724 1749.057861
152.009521 1560.251099
152.833267 1921.417603
END IONS
BEGIN IONS
SCANS=448
PEPMASS=333.10544
CHARGE=1
COLLISION_ENERGY=0.0
52.395676 1665.784912
56.484016 1675.697144
67.367561 1780.881104
68.791435 1999.585327
83.384224 1834.543213
115.125618 1740.960205
129.92009 1841.709595
134.704788 1955.108154
156.792343 1707.78186
167.056412 54724.039062
171.078201 2077.996338
298.204773 1769.330322
312.976929 1664.548584
354.517761 1582.156494
END IONS
BEGIN IONS
SCANS=449
PEPMASS=168.04225
CHARGE=0
COLLISION_ENERGY=0.0
43.702171 1548.914062
72.875305 1579.343018
75.120544 1773.643555
84.32589 1709.265747
86.304886 1622.022583
133.756073 1698.764893
END IONS
BEGIN IONS
SCANS=450
PEPMASS=375.05341
CHARGE=1
COLLISION_ENERGY=0.0
56.018383 1650.999512
64.697281 1728.376099
65.912621 1616.829712
67.913818 1702.953003
74.209404 1823.600952
79.049507 1665.176758
128.970444 1846.132568
175.472992 1661.866211
199.021027 9363.008789
201.89537 1772.424072
245.830246 1711.363403
270.190979 2121.301025
END IONS
BEGIN IONS
SCANS=451
PEPMASS=199.0213
CHARGE=0
COLLISION_ENERGY=0.0
74.096481 11530.49707
83.085602 2174.901611
83.925415 1658.093506
111.967834 1932.216553
136.858215 1688.249146
139.963501 3024.081055
156.997513 1848.216064
END IONS
BEGIN IONS
SCANS=452
PEPMASS=567.1684
CHARGE=1
COLLISION_ENERGY=0.0
81.988289 1732.168945
105.576675 1963.987915
112.93972 1809.581421
147.489944 1878.088623
186.621552 1731.823242
295.078949 41084.164062
327.572388 1792.00708
425.928528 1628.3573
516.308228 1981.356201
591.935669 1711.338379
END IONS
BEGIN IONS
SCANS=453
PEPMASS=295.07883
CHARGE=1
COLLISION_ENERGY=0.0
51.643299 1847.775635
53.441292 1643.096069
55.396938 1584.859619
57.476566 1623.762451
76.939293 1689.874878
134.956238 1682.486572
158.968521 1487.298218
171.394089 1412.644531
191.953705 3410.827148
192.955734 2959.542725
234.989105 1666.876099
END IONS
BEGIN IONS
SCANS=454
PEPMASS=458.16568
CHARGE=1
COLLISION_ENERGY=0.0
61.028408 4509.505371
69.033516 8649.143555
85.028404 37558.824219
97.028549 12850.34668
127.039146 10745.266602
134.059982 12417.810547
145.049469 14952.024414
158.060089 20130.248047
176.070786 4243.347168
200.070602 4040.031738
242.176041 1906.797241
250.788177 1871.868896
278.102844 4166.055176
296.095947 2214.120117
296.112946 90282.289062
301.54892 1729.144409
354.903503 1702.004272
440.312958 1868.051514
END IONS
BEGIN IONS
SCANS=455
PEPMASS=937.30603
CHARGE=1
COLLISION_ENERGY=0.0
114.38858 2003.867676
119.930717 1990.158569
164.403076 2221.682617
169.153732 2034.902466
194.885895 1950.234741
347.095306 24330.443359
374.106598 12695.208984
480.14798 531368.9375
481.151245 16100.371094
522.835938 2053.590576
561.32489 2074.273438
END IONS
BEGIN IONS
SCANS=456
PEPMASS=480.14761
CHARGE=1
COLLISION_ENERGY=0.0
53.348721 7055.730957
53.350548 28506.890625
53.461937 1003.09021
53.622105 706.777527
85.028473 1280.315552
120.039574 1747.779541
145.431396 680.908936
154.227966 723.19397
177.854004 659.083252
185.042007 2746.413818
201.036865 3033.561768
203.053131 1478.562744
217.803665 635.710327
259.078979 2292.252441
288.719269 683.081177
318.094482 2279.588379
319.099365 1428.377441
329.08429 2307.244141
347.095032 47546.839844
347.122375 1812.407227
363.089905 5522.723145
374.105835 18813.341797
453.134064 1013.317383
462.822937 701.969421
END IONS
BEGIN IONS
SCANS=457
PEPMASS=496.12158
CHARGE=1
COLLISION_ENERGY=0.0
55.125393 2637.194092
68.223457 1830.519165
90.568802 2187.641846
95.071243 1736.849243
106.986305 1644.790649
141.170578 1979.108887
145.692383 1823.885742
157.558182 2070.63623
158.996475 1767.861328
257.064423 1856.385498
431.291138 1861.289429
END IONS
BEGIN IONS
SCANS=458
PEPMASS=197.15361
CHARGE=1
COLLISION_ENERGY=0.0
52.943813 1647.088623
57.069931 16387.634766
81.578987 1481.151611
141.090851 10248.665039
145.499756 1554.795288
214.268478 1992.718018
END IONS
BEGIN IONS
SCANS=459
PEPMASS=279.15668
CHARGE=0
COLLISION_ENERGY=0.0
53.627853 1773.227539
54.465393 1888.974731
57.069927 9659.595703
81.070053 1806.488403
87.561401 1912.600586
117.146217 1991.565186
137.629333 1931.521973
149.023315 31884.814453
201.046661 5774.061523
219.056854 6295.413574
END IONS
BEGIN IONS
SCANS=460
PEPMASS=171.0264
CHARGE=1
COLLISION_ENERGY=0.0
46.065166 10210.067383
72.044411 8055.85498
83.08551 2622.283447
89.070915 9889.543945
90.947685 3028.353516
113.963684 3680.251221
147.981735 4943.317383
END IONS
BEGIN IONS
SCANS=461
PEPMASS=160.09682
CHARGE=1
COLLISION_ENERGY=0.0
40.024723 74151.945312
44.049534 61682.96875
58.065212 161424.4375
88.072289 61378.75
88.075737 1334895.375
102.054939 211227.234375
END IONS
BEGIN IONS
SCANS=462
PEPMASS=341.1683
CHARGE=1
COLLISION_ENERGY=0.0
53.014709 5674.800781
54.223671 5273.337402
56.21447 5753.437988
68.121758 6244.844727
84.522331 5784.428711
99.670601 5727.788574
110.057625 34405.757812
128.062561 5261.041016
178.912018 5243.372559
182.057693 28075.919922
182.078781 3831800.25
182.100403 23818.109375
189.813675 6009.299316
226.424652 4562.729004
END IONS
BEGIN IONS
SCANS=463
PEPMASS=182.07877
CHARGE=1
COLLISION_ENERGY=0.0
58.065163 2196.349854
97.968834 6202.729492
110.05761 14653.769531
113.963577 16149.375
116.966187 9440.760742
139.982178 15013.976562
141.958588 7636.237793
END IONS
BEGIN IONS
SCANS=464
PEPMASS=319.18637
CHARGE=1
COLLISION_ENERGY=0.0
59.204716 8416.030273
61.660236 8699.261719
77.548523 8541.103516
88.07576 36366.214844
88.438385 9172.200195
160.079163 50777.4375
160.083282 29034.449219
160.096802 7180169.5
160.114182 48800.742188
160.11911 18787.214844
161.100128 35429.109375
228.910446 8752.194336
253.606277 9448.452148
258.894257 8786.658203
END IONS
BEGIN IONS
SCANS=465
PEPMASS=357.14224
CHARGE=0
COLLISION_ENERGY=0.0
62.905205 1536.590332
64.871635 1952.452759
69.671661 1656.759277
73.526451 1746.504272
78.490181 1753.975586
120.004257 1774.621826
154.134415 2841.252686
160.097305 2015.481445
196.069107 1954.177856
198.041107 3729.929199
198.052856 78017.476562
198.123566 5415.017578
230.874069 1870.92688
320.468689 2041.328613
END IONS
BEGIN IONS
SCANS=466
PEPMASS=173.02095
CHARGE=0
COLLISION_ENERGY=0.0
45.033524 3362.165283
57.033508 9871.269531
72.937195 4059.677734
75.044006 3947.185059
90.947693 10576.083008
98.984184 461271.96875
149.940308 3371.099121
149.961105 13358.963867
END IONS
BEGIN IONS
SCANS=467
PEPMASS=195.0029
CHARGE=1
COLLISION_ENERGY=0.0
46.799782 1611.649658
55.524147 1860.779419
68.791122 1770.10791
73.62204 1777.450317
84.215164 1725.379639
88.891022 1795.923096
105.948555 1817.685669
127.924446 1537.402954
176.700272 1631.75647
END IONS
BEGIN IONS
SCANS=468
PEPMASS=345.03464
CHARGE=1
COLLISION_ENERGY=0.0
54.189121 1830.407227
55.209911 1834.140015
58.132851 1568.362061
69.045341 1688.421021
93.708397 1700.185059
98.984184 86822.429688
117.868309 1707.146973
149.964737 1835.779541
150.70076 1676.126221
173.021042 43537.671875
END IONS
BEGIN IONS
SCANS=469
PEPMASS=177.09822
CHARGE=0
COLLISION_ENERGY=0.0
56.049538 200851.0
58.040039 145051.5
72.044434 634749.125
74.060066 218493.703125
76.050552 2889301.0
102.054977 356835.25
118.049904 839192.3125
159.087692 111527.453125
160.071716 1194057.0
END IONS
BEGIN IONS
SCANS=470
PEPMASS=159.0871
CHARGE=0
COLLISION_ENERGY=0.0
55.93441 108271.179688
58.040001 27654.921875
72.044395 121968.726562
76.050522 142883.53125
114.971474 169327.859375
118.049858 177267.390625
128.95079 42990.402344
135.945374 71634.359375
END IONS
BEGIN IONS
SCANS=471
PEPMASS=199.08015
CHARGE=0
COLLISION_ENERGY=0.0
74.096405 13082.47168
95.060478 4056.384277
98.032532 13894.625977
124.037064 11637.610352
139.047958 9842.405273
140.031906 24135.103516
181.069489 27508.267578
182.053619 43970.207031
END IONS
BEGIN IONS
SCANS=472
PEPMASS=229.0885
CHARGE=2
COLLISION_ENERGY=0.0
58.065228 19781.931641
59.072975 14131.725586
60.078865 3225.208008
60.080833 72535.007812
74.383827 2151.646729
126.024651 131479.28125
127.032639 35390.542969
170.014572 17992.947266
170.074661 47755.125
185.09816 297388.625
186.105148 19999.482422
279.212341 1717.100708
468.967285 1698.700928
END IONS
BEGIN IONS
SCANS=473
PEPMASS=230.09578
CHARGE=1
COLLISION_ENERGY=0.0
60.080818 121802.804688
61.084171 8535.914062
68.04953 12302.797852
69.057335 18491.953125
102.017433 13260.685547
127.032524 36462.898438
128.035858 16371.505859
129.028275 321951.4375
129.038727 8577.698242
186.10643 11486.393555
188.101761 164846.28125
188.111984 11920.556641
END IONS
BEGIN IONS
SCANS=474
PEPMASS=481.1662
CHARGE=1
COLLISION_ENERGY=0.0
52.878864 1811.236938
60.140324 1811.563354
127.032631 3655.157471
149.014465 9170.926758
165.009354 10810.768555
178.040985 7617.077637
186.10582 26472.769531
193.06424 3707.21582
208.088074 5813.922852
252.077927 54309.402344
292.347687 1915.829102
451.759216 1758.617676
455.437012 1861.07959
END IONS
BEGIN IONS
SCANS=475
PEPMASS=252.07771
CHARGE=1
COLLISION_ENERGY=0.0
52.383163 1724.993286
54.948891 1748.195679
59.203922 1647.960571
66.02816 1800.480347
72.567879 1819.656738
77.847878 1958.966553
116.966248 11941.104492
126.950615 9043.710938
144.961121 28691.996094
149.014542 13846.954102
165.009384 17428.076172
178.041275 15399.946289
187.008179 8014.60498
208.087891 10847.186523
229.054932 4998.536621
234.244598 1716.5354
END IONS
BEGIN IONS
SCANS=476
PEPMASS=459.18427
CHARGE=1
COLLISION_ENERGY=0.0
57.099228 1912.890015
60.080818 126536.375
69.057289 5124.130371
86.005905 5624.868164
100.02153 5920.67627
127.032455 335406.125
127.036865 7231.793457
184.090134 16565.910156
186.085678 11098.87207
186.105942 372519.5625
230.09581 788106.125
231.100098 9106.765625
244.111313 11230.883789
255.559296 1788.896729
312.112274 6397.868652
325.609802 2197.164795
328.10672 7478.333008
400.091034 3059.095947
END IONS
BEGIN IONS
SCANS=477
PEPMASS=253.09312
CHARGE=1
COLLISION_ENERGY=0.0
55.340572 1998.255005
58.633274 1961.174927
69.033501 1896.1521
82.32431 1947.014038
137.039093 3818.303467
137.045761 78917.15625
144.96109 4291.751953
145.961273 3804.218506
END IONS
BEGIN IONS
SCANS=478
PEPMASS=275.07507
CHARGE=1
COLLISION_ENERGY=0.0
55.527889 291.329163
56.656864 316.622925
60.167534 325.13382
61.576645 310.904968
85.914833 358.107025
145.876907 376.349701
159.015549 417.67099
159.027725 27509.417969
180.888123 1007.670776
208.882736 2708.200928
226.893845 1541.717407
251.885071 633.627258
252.872208 1969.194092
END IONS
BEGIN IONS
SCANS=479
PEPMASS=217.07199
CHARGE=1
COLLISION_ENERGY=0.0
56.327328 1911.053833
59.289623 1664.133911
68.612007 1824.106079
81.033463 22205.015625
84.029724 1689.973145
109.831497 1792.150269
118.63237 1724.704224
140.776047 1961.1521
141.595367 1626.838867
END IONS
BEGIN IONS
SCANS=480
PEPMASS=163.03897
CHARGE=1
COLLISION_ENERGY=0.0
42.234985 1733.829224
44.394051 1808.906738
44.569233 1573.434204
44.973438 1678.897217
91.892891 1771.636108
133.028351 1693.323853
135.044113 3497.754883
139.982132 2413.540283
END IONS
BEGIN IONS
SCANS=481
PEPMASS=110.03678
CHARGE=0
COLLISION_ENERGY=0.0
42.033909 18595.935547
77.998741 92315.015625
87.004021 107003.898438
88.004135 31729.445312
89.506737 29501.542969
END IONS
BEGIN IONS
SCANS=482
PEPMASS=120.06552
CHARGE=1
COLLISION_ENERGY=0.0
46.028797 287238.4375
56.049515 7535421.0
57.033543 580549.125
74.060051 8570136.0
84.044403 2089282.75
102.054955 10111101.0
END IONS
BEGIN IONS
SCANS=483
PEPMASS=102.05441
CHARGE=1
COLLISION_ENERGY=0.0
46.028782 217675.328125
56.049503 4735891.0
57.033543 328799.4375
74.023697 238906.671875
84.044395 1110881.375
END IONS
BEGIN IONS
SCANS=484
PEPMASS=143.03389
CHARGE=0
COLLISION_ENERGY=0.0
41.038658 82837.609375
43.017902 74355.265625
55.017879 76830.421875
69.033524 808543.375
83.012741 85517.984375
97.028412 547254.3125
125.023392 64141.714844
END IONS
BEGIN IONS
SCANS=485
PEPMASS=180.98976
CHARGE=0
COLLISION_ENERGY=0.0
53.083191 1788.439575
68.942749 2104.225098
81.335327 1811.857056
93.289612 1915.973999
95.973312 4577.177246
111.968361 20021.191406
138.98616 2408.789795
139.963379 10541.246094
156.656982 1756.0354
157.973877 3984.849609
198.260452 1517.01123
END IONS
BEGIN IONS
SCANS=486
PEPMASS=154.02661
CHARGE=0
COLLISION_ENERGY=0.0
44.234806 1839.167847
55.934448 8838.637695
59.072983 2501.73584
72.937263 2776.430176
113.963585 8092.588867
114.971458 16676.691406
131.987289 9873.824219
136.015533 7533.226562
END IONS
BEGIN IONS
SCANS=487
PEPMASS=219.04752
CHARGE=0
COLLISION_ENERGY=0.0
52.925499 1728.776978
54.542191 1733.247925
64.086571 1836.665283
70.232613 1738.44397
80.138 1740.401855
84.179962 1843.609619
116.243813 1826.644409
130.126297 1611.665283
162.142105 1944.64209
183.466507 1694.592896
END IONS
BEGIN IONS
SCANS=488
PEPMASS=258.11011
CHARGE=1
COLLISION_ENERGY=0.0
60.08083 759907.8125
71.073044 90558.703125
86.096458 2189775.5
104.097923 123516.914062
104.107018 19024062.0
104.116203 137254.875
124.99987 2848948.25
158.108597 34128.035156
166.062622 48815.78125
181.026306 46876.71875
184.073395 2192160.5
187.084366 31690.777344
199.036484 77492.796875
236.946487 31659.992188
240.099609 71549.367188
274.413849 27861.033203
END IONS
BEGIN IONS
SCANS=489
PEPMASS=537.19489
CHARGE=1
COLLISION_ENERGY=0.0
60.080883 7877.939941
60.30032 7309.259277
71.073021 11181.390625
86.096436 194849.0625
95.952248 7538.381348
104.107002 946792.8125
146.981934 12921.317383
162.149124 6801.157227
176.992416 7016.057617
179.883713 5943.009277
221.018646 1261051.125
280.077393 40802.855469
280.092102 1942830.875
280.13266 13860.032227
281.095825 17514.835938
361.210785 15020.432617
362.312988 6465.875488
379.841461 6868.314453
387.799561 6704.001465
END IONS
BEGIN IONS
SCANS=490
PEPMASS=280.09204
CHARGE=1
COLLISION_ENERGY=0.0
55.117847 3962.171631
60.080894 7077.591309
86.096458 115773.09375
86.099632 6457.084961
104.103264 7271.973145
104.107025 449387.375
118.590576 4396.623535
146.98175 4879.481445
176.992172 10398.902344
197.992188 4575.376465
206.996567 5235.944824
220.490204 5256.158203
221.018677 729737.4375
252.511734 4119.700195
END IONS
BEGIN IONS
SCANS=491
PEPMASS=515.21295
CHARGE=1
COLLISION_ENERGY=0.0
60.080822 107415.3125
64.528442 12823.824219
86.096474 277090.625
104.098015 37550.75
104.107025 4593211.0
105.11039 38780.132812
124.999939 385590.71875
160.3965 9022.697266
181.026199 11596.495117
184.07338 383406.125
199.03685 35345.875
240.099518 20380.685547
258.064514 14519.950195
258.110229 4154571.5
259.113708 40562.503906
272.126129 28596.744141
361.210602 25176.552734
364.244598 9930.610352
413.891205 10519.327148
END IONS
BEGIN IONS
SCANS=492
PEPMASS=375.12857
CHARGE=1
COLLISION_ENERGY=0.0
52.486843 1760.713135
79.054176 2419.071533
81.069977 3088.458984
91.054413 2560.064453
93.069954 3842.273926
105.070099 2702.351562
121.064796 31040.726562
149.059753 61964.5625
159.044266 2623.23999
167.070435 11120.261719
174.355637 1861.186646
177.054565 30644.306641
195.065308 31892.21875
205.352905 1771.432129
251.31517 1764.70105
282.611786 1694.596558
END IONS
BEGIN IONS
SCANS=493
PEPMASS=357.11746
CHARGE=1
COLLISION_ENERGY=0.0
50.83992 1909.831909
53.226498 1689.105957
60.667583 1788.575562
60.788799 1905.841431
70.108025 1720.005615
83.012756 1825.670898
116.758629 1932.508301
121.065132 2980.630127
149.05986 6532.942871
165.704041 1702.058472
177.054749 5698.136719
177.472519 1590.599609
181.569611 1502.773071
195.065262 9663.295898
END IONS
BEGIN IONS
SCANS=494
PEPMASS=771.23181
CHARGE=1
COLLISION_ENERGY=0.0
106.063194 1968.958008
109.239746 1887.619141
111.885506 1861.045044
115.33786 2071.746094
134.257217 1989.470337
205.547272 1877.31543
286.380798 1945.721802
397.110748 44320.042969
END IONS
BEGIN IONS
SCANS=495
PEPMASS=397.1105
CHARGE=1
COLLISION_ENERGY=0.0
67.284088 1781.365112
70.083183 1876.612793
70.735947 1836.722778
71.121613 2006.472168
71.981453 1786.063965
79.485771 1964.010742
117.378471 2128.317383
135.09314 1826.79187
135.673447 1803.403687
151.156387 2014.404541
185.042206 11971.72168
191.067673 6255.115234
203.05249 25688.496094
217.046982 64461.988281
231.637192 1981.298096
235.057739 35570.339844
353.120941 3649.058105
379.099762 7838.276367
END IONS
BEGIN IONS
SCANS=496
PEPMASS=749.24988
CHARGE=1
COLLISION_ENERGY=0.0
81.125038 1862.941528
84.36599 2085.302002
98.057449 1822.289673
121.064919 4670.311035
133.260635 2225.364746
149.059799 6671.103516
177.055115 5549.187988
195.065796 6848.572266
END IONS
BEGIN IONS
SCANS=497
PEPMASS=413.08444
CHARGE=1
COLLISION_ENERGY=0.0
60.845478 1589.025635
69.420982 1880.665283
76.500481 1650.235474
79.154228 2071.412109
81.447441 1786.824951
234.251297 1755.917725
302.752777 1882.197144
325.390839 2090.662598
338.810791 1823.768066
END IONS
BEGIN IONS
SCANS=498
PEPMASS=457.11188
CHARGE=1
COLLISION_ENERGY=0.0
57.033501 3365.54248
69.033508 5256.45459
71.049187 3383.84375
81.03347 12388.970703
98.984154 6453.935547
99.043983 5083.556641
117.05468 5218.83252
159.09169 1650.841431
172.087128 4124.604004
175.086685 1229.399536
216.076874 5734.358887
218.092239 1775.561523
219.076447 1623.022949
243.087723 36075.179688
252.11319 1508.389648
285.097717 1208.615967
297.098175 1306.725464
316.129913 2315.980957
323.113983 1537.11731
341.124756 7906.364746
359.135071 37415.941406
377.14566 4859.785156
396.095306 7342.39502
414.106201 9917.244141
421.091797 5813.198242
439.101379 66627.84375
END IONS
BEGIN IONS
SCANS=499
PEPMASS=479.09384
CHARGE=1
COLLISION_ENERGY=0.0
61.035038 2341.150391
75.152435 1699.457397
77.176132 1667.725952
88.414948 1686.478149
95.637306 1716.770264
132.883011 1827.144165
143.824585 1685.322632
144.354919 1781.624878
155.877457 1920.393066
159.412628 1677.946411
242.961823 1925.920044
260.344238 1721.620239
263.979156 1698.932373
338.51123 1652.10376
381.117004 2027.033813
399.12854 4190.986328
END IONS
BEGIN IONS
SCANS=500
PEPMASS=123.05529
CHARGE=1
COLLISION_ENERGY=0.0
79.041672 167449.703125
80.049492 116923.609375
81.052849 310634.34375
END IONS
BEGIN IONS
SCANS=501
PEPMASS=245.1033
CHARGE=1
COLLISION_ENERGY=0.0
73.064857 2201.664062
103.039032 1383.580933
111.043968 3908.299561
115.075218 2121.05249
128.046844 5787.219727
129.05484 1366.252075
143.070282 37445.460938
183.101257 544.615906
185.080536 491.757202
221.930634 1456.157959
261.349121 435.196136
END IONS
BEGIN IONS
SCANS=502
PEPMASS=127.03897
CHARGE=0
COLLISION_ENERGY=0.0
43.017868 4686.434082
53.038708 1974.227539
67.934883 13751.689453
85.945419 20811.240234
103.956116 8081.171875
109.028343 23235.646484
144.982483 5515.702637
END IONS
BEGIN IONS
SCANS=503
PEPMASS=136.04268
CHARGE=1
COLLISION_ENERGY=0.0
46.995049 61084.140625
73.028435 768784.1875
74.989937 200083.84375
77.005577 329820.78125
90.037224 236694.921875
119.016083 4514876.0
END IONS
BEGIN IONS
SCANS=504
PEPMASS=102.03381
CHARGE=0
COLLISION_ENERGY=0.0
70.012566 157128.6875
79.017815 172217.984375
81.520515 223233.25
END IONS
BEGIN IONS
SCANS=505
PEPMASS=181.02615
CHARGE=0
COLLISION_ENERGY=0.0
53.51424 2065.885498
55.054279 3695.365479
60.669498 1582.229858
83.049301 4248.607422
111.968506 1818.88208
123.152077 1826.115967
138.986359 1699.860352
198.005142 1864.589233
END IONS
BEGIN IONS
SCANS=506
PEPMASS=347.09488
CHARGE=1
COLLISION_ENERGY=0.0
65.531471 1679.251465
81.717194 1659.800659
83.526154 1970.985718
95.126755 1913.939087
104.512825 1767.942505
115.171074 1683.730835
131.877319 1800.19397
185.042572 3508.110107
311.074402 2924.216309
329.085693 2816.303223
END IONS
BEGIN IONS
SCANS=507
PEPMASS=185.04204
CHARGE=0
COLLISION_ENERGY=0.0
49.407459 1565.75769
64.842499 1684.570557
65.903465 1741.400757
74.499062 2082.286621
85.351257 1870.266724
113.963844 6395.536621
116.971779 4117.120605
117.979744 10904.108398
143.95874 3090.740479
161.969543 3109.248779
END IONS
BEGIN IONS
SCANS=508
PEPMASS=127.03896
CHARGE=0
COLLISION_ENERGY=0.0
43.017868 4686.434082
53.038708 1974.227539
67.934883 13751.689453
85.945419 20811.240234
103.956116 8081.171875
109.028343 23235.646484
144.982483 5515.702637
END IONS
BEGIN IONS
SCANS=509
PEPMASS=325.11292
CHARGE=1
COLLISION_ENERGY=0.0
57.033653 3137.714355
61.028561 3245.261719
69.033607 7350.536621
85.028442 54393.253906
97.028496 9573.530273
109.028618 3305.963379
127.038963 16420.609375
145.049576 16342.551758
163.060104 4640.952148
177.689072 1869.025513
188.60582 2084.946777
258.793091 1647.419189
285.079742 1771.879028
303.360931 1596.549194
END IONS
BEGIN IONS
SCANS=510
PEPMASS=175.10771
CHARGE=0
COLLISION_ENERGY=0.0
43.017883 48074.292969
60.044422 69002.820312
70.06514 1468113.375
71.049156 223115.765625
74.023651 119617.179688
112.075691 331018.46875
115.086555 3216061.25
116.07058 1005497.625
157.097137 622655.625
158.081146 1044085.3125
END IONS
BEGIN IONS
SCANS=511
PEPMASS=157.0966
CHARGE=0
COLLISION_ENERGY=0.0
43.017883 21343.140625
70.065155 494679.84375
71.049171 56575.847656
74.023666 50021.425781
115.086578 1966836.5
116.070625 65529.691406
139.086624 91473.304688
END IONS
BEGIN IONS
SCANS=512
PEPMASS=197.08966
CHARGE=1
COLLISION_ENERGY=0.0
48.853107 442.633362
55.93446 817.230591
56.213768 410.711884
57.069923 839.286743
131.9505 1442.846191
137.068588 20899.78125
144.958389 1880.930298
161.960938 2413.38208
179.079178 5632.92627
180.063202 3946.578613
END IONS
BEGIN IONS
SCANS=513
PEPMASS=203.05261
CHARGE=0
COLLISION_ENERGY=0.0
45.633591 1570.246704
77.654762 1550.688477
90.544487 1746.576904
118.03981 1842.540894
161.095963 4928.336914
163.959167 1626.939331
END IONS
BEGIN IONS
SCANS=514
PEPMASS=246.13683
CHARGE=0
COLLISION_ENERGY=0.0
59.072998 11063.425781
60.076767 10935.197266
60.080818 1408326.375
60.083923 6593.435547
60.084843 7039.742676
102.055031 26122.945312
118.065186 141881.109375
143.072998 28233.074219
144.080841 236109.125
146.060089 1223385.25
170.060181 76280.671875
188.070602 2611312.25
END IONS
BEGIN IONS
SCANS=515
PEPMASS=247.1441
CHARGE=1
COLLISION_ENERGY=0.0
53.497288 2123.291016
60.076767 7714.941406
60.080791 836625.4375
60.085915 3637.1521
118.065125 92570.117188
144.080765 151511.0625
146.060013 823067.3125
170.059982 57182.550781
188.070526 1522524.375
189.073898 12697.59375
END IONS
BEGIN IONS
SCANS=516
PEPMASS=515.26288
CHARGE=1
COLLISION_ENERGY=0.0
57.252289 4440.228027
59.175503 3509.919922
67.282898 3026.759521
73.633118 3548.611572
102.169266 3243.780029
151.401855 3378.863525
169.079376 3434.056885
182.057617 312090.03125
183.061066 6253.563477
206.630569 3920.152588
210.052597 631663.75
211.056427 7559.765137
269.126099 1199681.75
270.129059 17687.128906
413.119141 3700.312988
544.514709 4110.353027
END IONS
BEGIN IONS
SCANS=517
PEPMASS=269.12604
CHARGE=1
COLLISION_ENERGY=0.0
58.490658 766.783142
69.069992 929.598083
70.989281 763.650757
79.625076 781.308228
119.013115 716.733093
124.430473 697.457886
136.012451 714.801697
182.057663 71406.90625
210.052612 122740.25
211.055359 969.773376
END IONS
BEGIN IONS
SCANS=518
PEPMASS=493.28094
CHARGE=1
COLLISION_ENERGY=0.0
60.076851 9772.356445
60.080803 1331983.875
60.0849 8835.888672
61.084286 3352.152344
61.786945 3867.134521
118.065193 19704.414062
144.080841 91253.585938
146.060089 529631.0
170.060013 30210.007812
188.048416 16279.423828
188.070602 2358904.5
189.074249 34759.375
247.111557 7015.660645
247.118286 9104.796875
247.144165 1489320.875
248.147919 26827.318359
274.113312 3194.89917
326.175385 3470.689453
END IONS
BEGIN IONS
SCANS=519
PEPMASS=285.09998
CHARGE=1
COLLISION_ENERGY=0.0
51.272984 306.83963
55.108356 304.237488
58.456902 306.63797
62.688747 307.597565
78.082787 329.872955
85.643166 321.130188
112.563255 333.269043
158.348892 323.293793
160.794327 366.806458
198.031296 1558.105469
226.026733 6298.047852
END IONS
BEGIN IONS
SCANS=520
PEPMASS=531.23682
CHARGE=1
COLLISION_ENERGY=0.0
64.461388 376.561035
65.566811 370.604584
67.623543 292.044464
74.899269 318.349487
82.44146 349.974915
134.759827 390.901459
143.073013 449.598633
146.758072 354.673615
147.391785 334.6698
154.784149 367.855103
198.031662 4036.80957
198.051788 421.228119
210.052872 389.73053
226.012375 703.833618
226.026672 15828.928711
269.126343 1172.349609
284.231354 392.987762
285.100159 66377.054688
285.116425 1584.956909
286.103729 1673.882935
295.870117 393.16452
322.501892 349.268463
375.972565 375.040894
403.338898 338.658478
471.900757 557.012024
559.903687 370.166382
END IONS
BEGIN IONS
SCANS=521
PEPMASS=505.1763
CHARGE=1
COLLISION_ENERGY=0.0
61.028442 1953.856445
69.033531 2957.643311
85.028404 27469.216797
91.038788 2085.862061
97.028503 6538.158203
127.038979 8989.665039
145.049606 21072.4375
163.060211 5433.524414
177.609543 1680.973267
193.390854 1775.848633
199.539871 1831.067871
202.345139 2144.456055
246.131516 2049.738281
300.329437 1778.450806
438.798645 1930.762085
456.823456 1754.82605
529.059265 1690.416626
END IONS
BEGIN IONS
SCANS=522
PEPMASS=487.16519
CHARGE=1
COLLISION_ENERGY=0.0
61.028507 2850.82251
69.033607 7519.38623
85.028435 60784.800781
91.039154 3917.706055
97.028374 12975.890625
109.028496 4439.127441
127.039101 16300.849609
145.049561 39458.234375
163.060104 9689.609375
166.704819 1717.793457
190.142181 1735.802612
208.257431 1568.833984
210.438843 1554.99585
325.112793 2544.282715
END IONS
BEGIN IONS
SCANS=523
PEPMASS=527.15826
CHARGE=1
COLLISION_ENERGY=0.0
55.905792 2029.776489
58.572063 4725.090332
58.574104 16777.607422
63.847023 1877.159912
69.016525 1915.425659
77.944778 1875.470581
171.822876 2037.928101
194.305725 1732.897095
203.052322 2814.9104
204.278244 1763.398438
215.531204 1768.420532
236.416519 1728.82666
280.80072 1703.051636
284.37384 1873.05957
296.048431 2312.935791
347.095154 20452.064453
365.105408 30239.556641
467.137054 4265.852051
END IONS
BEGIN IONS
SCANS=524
PEPMASS=165.06923
CHARGE=1
COLLISION_ENERGY=0.0
42.033958 12448.189453
74.005913 321722.90625
76.021568 243160.421875
88.039291 290929.5
102.037216 143248.796875
120.011368 6287571.0
148.042709 1288751.625
END IONS
BEGIN IONS
SCANS=525
PEPMASS=187.05116
CHARGE=0
COLLISION_ENERGY=0.0
52.973141 2196.952148
55.934345 11821.301758
114.971535 13039.101562
118.942802 6497.171387
119.975365 8622.806641
141.993256 9866.916992
163.940247 21737.423828
170.024918 8227.094727
END IONS
BEGIN IONS
SCANS=526
PEPMASS=167.07027
CHARGE=1
COLLISION_ENERGY=0.0
43.467056 1734.490601
43.490356 1693.435059
45.402462 1675.367676
51.359684 1657.259277
84.959778 9035.138672
95.049171 38205.46875
121.02845 7468.983398
149.059875 8734.638672
END IONS
BEGIN IONS
SCANS=527
PEPMASS=149.05916
CHARGE=1
COLLISION_ENERGY=0.0
43.491234 1709.820312
47.417854 1750.654541
52.670864 1781.081665
62.514324 1784.358887
62.534615 1724.265015
76.746162 1764.009399
105.033417 14861.925781
123.12606 1740.154663
END IONS
BEGIN IONS
SCANS=528
PEPMASS=180.0325
CHARGE=1
COLLISION_ENERGY=0.0
61.010658 355131.09375
74.005913 110384.671875
89.005547 1392374.125
116.016464 204936.28125
117.000481 302441.8125
134.027054 470818.875
135.011047 265872.5625
163.005951 1200194.375
END IONS
BEGIN IONS
SCANS=529
PEPMASS=162.02139
CHARGE=0
COLLISION_ENERGY=0.0
58.995064 23598.623047
61.010677 127704.210938
86.989929 28208.197266
88.021568 122434.789062
89.005562 255293.140625
116.016487 147742.890625
117.000511 27377.251953
END IONS
BEGIN IONS
SCANS=530
PEPMASS=202.01445
CHARGE=0
COLLISION_ENERGY=0.0
62.588223 6393.861816
62.922913 6649.436035
70.563126 6078.044434
71.196159 6516.153809
112.978813 6266.885254
132.078903 6597.338867
150.982681 6699.222656
179.723587 6454.755371
END IONS
BEGIN IONS
SCANS=531
PEPMASS=183.08632
CHARGE=0
COLLISION_ENERGY=0.0
57.033543 51089.8125
69.033516 231117.0
81.033524 62920.996094
83.049156 102608.578125
85.028389 85610.085938
111.044083 99869.679688
129.054626 124258.117188
147.065292 21174.009766
165.075989 30923.777344
END IONS
BEGIN IONS
SCANS=532
PEPMASS=165.0752
CHARGE=1
COLLISION_ENERGY=0.0
57.033531 106298.414062
61.028427 79524.859375
69.033516 363391.96875
83.049149 150442.34375
85.028412 149676.28125
111.04406 122042.21875
120.011375 192612.015625
129.054642 99410.773438
147.065247 51489.175781
END IONS
BEGIN IONS
SCANS=533
PEPMASS=387.14731
CHARGE=1
COLLISION_ENERGY=0.0
55.897961 1917.425781
56.783398 1797.044678
93.522438 1812.603638
97.982635 2014.509399
113.974258 1745.173096
124.337639 2354.355469
128.337082 1727.078979
175.707962 1750.956421
205.068283 19178.529297
223.066803 3851.025879
END IONS
BEGIN IONS
SCANS=534
PEPMASS=205.06825
CHARGE=1
COLLISION_ENERGY=0.0
47.773392 3911.391602
49.510414 3809.834229
51.267746 5042.406738
51.62645 3616.409424
74.56749 4607.160156
85.991386 3884.680664
103.322731 3604.567871
115.57489 3237.247559
END IONS
BEGIN IONS
SCANS=535
PEPMASS=147.06517
CHARGE=0
COLLISION_ENERGY=0.0
55.054302 12471.158203
69.033546 51642.792969
81.033531 19954.240234
83.049187 28910.730469
85.028442 25071.599609
111.044121 14731.09668
120.011414 15156.370117
129.054794 10170.022461
164.411499 1900.267944
END IONS
BEGIN IONS
SCANS=536
PEPMASS=198.00278
CHARGE=1
COLLISION_ENERGY=0.0
56.049519 1535640.375
74.023712 83283.359375
74.060051 95207.757812
102.054977 412643.25
108.955132 872029.8125
134.97081 330410.78125
151.997375 951615.75
152.981461 45043.9375
180.976257 2078956.25
180.984344 28925.070312
END IONS
BEGIN IONS
SCANS=537
PEPMASS=209.12845
CHARGE=1
COLLISION_ENERGY=0.0
52.282845 56140.925781
95.060356 1050462.625
96.068237 562846.5
121.076096 259137.53125
122.084152 128344.492188
122.096642 106487.015625
163.123001 1113860.5
191.118073 159470.453125
END IONS
BEGIN IONS
SCANS=538
PEPMASS=231.1104
CHARGE=0
COLLISION_ENERGY=0.0
55.217499 1552.267822
65.279022 1961.536133
72.666634 1604.800171
82.366905 1750.470215
89.434486 1849.395142
111.385864 1584.621094
111.427689 1907.920288
129.598602 1578.565308
END IONS
BEGIN IONS
SCANS=539
PEPMASS=417.24963
CHARGE=1
COLLISION_ENERGY=0.0
54.027615 2553.197021
57.191547 2433.085205
61.781902 2665.251953
76.700897 2442.451904
90.394699 2681.19873
104.468727 3267.647461
142.229202 2599.65918
170.461807 3067.104492
189.473679 2725.378418
199.819366 2653.540039
209.128464 41631.855469
209.139923 4223.920898
386.198395 2315.802979
434.715729 2835.710205
END IONS
BEGIN IONS
SCANS=540
PEPMASS=259.09247
CHARGE=1
COLLISION_ENERGY=0.0
55.017853 34059.292969
57.033543 78968.296875
73.028465 60349.863281
85.028488 53405.777344
110.023766 50374.980469
115.039009 58025.351562
127.05024 1771740.75
133.049606 74228.304688
169.060257 5749.683594
193.060577 6440.262695
223.070953 5562.624512
END IONS
BEGIN IONS
SCANS=541
PEPMASS=539.15961
CHARGE=1
COLLISION_ENERGY=0.0
58.114491 2202.990234
65.295303 2222.200195
74.158867 1913.88208
78.319 1964.981812
83.113213 2045.474365
85.041733 2008.289673
124.74939 2188.19165
147.107986 1680.413208
178.798325 1783.272705
182.084412 1579.977417
239.051147 1972.995605
275.062653 2570.449951
281.074432 45364.910156
330.430634 1904.718384
349.54425 2211.039551
372.230713 2070.621338
396.168243 1742.820435
407.105438 3878.115723
430.855743 1800.239502
END IONS
BEGIN IONS
SCANS=542
PEPMASS=281.0744
CHARGE=1
COLLISION_ENERGY=0.0
52.94775 4609.420898
58.441105 3127.349609
62.841415 3548.497803
66.34391 3399.408447
67.249878 3524.775635
88.67701 3098.730713
142.697388 3965.001953
149.032135 22027.224609
157.201553 3586.07666
243.622452 3433.015625
END IONS
BEGIN IONS
SCANS=543
PEPMASS=517.17767
CHARGE=1
COLLISION_ENERGY=0.0
56.297916 841.368958
58.901924 706.875854
59.137005 689.423889
63.287521 679.192017
93.829575 704.70575
123.979897 711.958679
127.050217 4113.881836
130.127975 706.040771
147.897415 790.027954
152.069077 715.027466
155.044128 729.003174
448.343323 896.838318
498.999237 730.559448
END IONS
BEGIN IONS
SCANS=544
PEPMASS=297.04834
CHARGE=1
COLLISION_ENERGY=0.0
56.521515 1675.014282
56.973869 1656.399658
71.823845 1638.94043
78.977646 1655.665283
115.044441 1672.566284
123.206734 1629.797241
134.306534 1560.411011
144.648392 1642.256714
160.656952 1581.771606
END IONS
BEGIN IONS
SCANS=545
PEPMASS=269.10141
CHARGE=1
COLLISION_ENERGY=0.0
77.038605 3873.869385
79.054207 13760.014648
95.049133 6609.806641
100.475266 2136.720947
105.044815 8857.418945
107.049141 243547.328125
151.341248 1716.348145
220.162079 1919.579346
243.049408 1688.391357
286.765625 1554.641846
END IONS
BEGIN IONS
SCANS=546
PEPMASS=595.19971
CHARGE=1
COLLISION_ENERGY=0.0
64.690819 1903.011353
67.554718 1792.907471
67.956726 1720.331421
90.649315 2169.358398
113.751801 2129.795654
185.042068 3100.978027
189.116791 2073.80249
207.451508 1702.847656
216.370911 2230.839844
242.00206 1981.204712
285.791565 1847.591553
309.09491 88138.710938
323.047913 2081.833252
362.73587 2465.433838
398.965363 2000.18396
415.056091 2099.485352
491.092377 2305.89502
END IONS
BEGIN IONS
SCANS=547
PEPMASS=309.09448
CHARGE=1
COLLISION_ENERGY=0.0
60.072617 2259.395508
77.274849 3547.091309
116.245132 2918.190186
129.294281 2495.540283
136.368317 2472.042969
147.041428 13162.737305
183.213135 2716.455322
185.04216 27733.322266
200.102539 2673.074951
238.604553 2747.328613
240.095459 2268.645508
END IONS
BEGIN IONS
SCANS=548
PEPMASS=573.21777
CHARGE=1
COLLISION_ENERGY=0.0
64.951775 354.687256
94.862389 410.220612
107.049156 5363.725098
118.059372 457.102814
136.019638 452.436401
152.26416 439.70108
167.293655 463.237732
202.794769 426.834381
213.091293 466.881805
322.801178 459.806335
466.914032 705.390259
511.937561 447.956909
END IONS
BEGIN IONS
SCANS=549
PEPMASS=325.06842
CHARGE=1
COLLISION_ENERGY=0.0
63.578999 1625.912231
65.44313 1547.415649
73.852951 1789.305298
81.572792 1612.908203
83.259178 1926.542236
292.91333 1715.556763
END IONS
BEGIN IONS
SCANS=550
PEPMASS=121.06424
CHARGE=1
COLLISION_ENERGY=0.0
43.017872 3915.234863
91.054153 21076.173828
93.069862 34518.726562
95.049179 5209.015625
103.054176 28169.212891
END IONS
BEGIN IONS
SCANS=551
PEPMASS=149.05971
CHARGE=1
COLLISION_ENERGY=0.0
43.050167 1594.459229
48.718136 1531.861816
53.566402 1774.05542
58.112133 1587.714844
69.300491 1904.811157
85.206474 1715.408691
105.033539 20524.4375
END IONS
BEGIN IONS
SCANS=552
PEPMASS=193.09892
CHARGE=1
COLLISION_ENERGY=0.0
48.177654 1737.866699
51.521065 1852.310669
59.121292 1742.015625
80.049423 59636.511719
82.758217 1732.438965
83.685905 1678.380859
134.060059 2419.594238
135.044037 2801.932373
162.054764 5578.085449
162.455414 2113.550781
175.086563 11905.330078
END IONS
BEGIN IONS
SCANS=553
PEPMASS=175.10771
CHARGE=1
COLLISION_ENERGY=0.0
46.065166 1227980.5
56.049603 16206.867188
84.044395 891749.0
102.055038 38242.574219
129.102295 418050.65625
130.049927 252934.625
158.081207 1370477.125
END IONS
BEGIN IONS
SCANS=554
PEPMASS=371.19009
CHARGE=0
COLLISION_ENERGY=0.0
52.616329 1897.541992
57.966812 2175.944336
72.912842 1905.30481
73.046936 6809.331543
91.057533 3896.601562
111.746971 1945.609741
124.272018 1738.625488
151.906418 2178.34668
157.529953 1647.069458
197.089539 4785.406738
285.009979 5973.726074
END IONS
BEGIN IONS
SCANS=555
PEPMASS=197.08966
CHARGE=0
COLLISION_ENERGY=0.0
44.414841 375.240051
57.069939 460.949493
61.01067 647.148743
90.947823 690.240906
95.085602 670.841309
152.031891 17918.572266
152.068314 7044.275879
155.092773 1206.617798
179.079178 28610.835938
180.063248 2961.581543
END IONS
BEGIN IONS
SCANS=556
PEPMASS=177.10223
CHARGE=1
COLLISION_ENERGY=0.0
44.276173 10935.498047
70.065163 13699.457031
80.049492 1223551.5
81.052917 13211.285156
98.060059 475595.28125
118.065186 30652.820312
120.080704 27011.888672
146.06012 131193.578125
END IONS
BEGIN IONS
SCANS=557
PEPMASS=199.08418
CHARGE=0
COLLISION_ENERGY=0.0
74.096443 13904.995117
85.112709 1890.566528
100.075676 3100.453857
101.460197 1637.387207
111.968475 2176.469727
139.963272 2102.931152
156.997711 1920.503906
160.123596 1672.603149
180.474365 1567.00061
END IONS
BEGIN IONS
SCANS=558
PEPMASS=353.1972
CHARGE=1
COLLISION_ENERGY=0.0
52.394058 1690.55896
58.405132 1707.393311
60.090214 1700.637573
66.871223 1986.791138
81.202957 1745.81604
88.284729 1790.144653
109.698288 1712.873413
114.448982 1638.049927
END IONS
BEGIN IONS
SCANS=559
PEPMASS=183.05127
CHARGE=0
COLLISION_ENERGY=0.0
43.029125 22578.705078
45.763371 3018.79541
55.029137 24842.71875
56.942326 3659.902588
70.040031 34075.292969
98.034958 38678.269531
113.963776 36908.382812
126.029839 396026.65625
152.009155 36355.027344
155.056412 303514.34375
END IONS
BEGIN IONS
SCANS=560
PEPMASS=365.09525
CHARGE=0
COLLISION_ENERGY=0.0
62.131771 1763.190063
66.936546 1734.081665
76.141624 1845.333374
105.753952 1999.338257
131.932037 1628.698486
136.06218 5276.766602
147.34697 1735.771118
151.081192 1926.391479
155.056335 2117.147949
183.051315 44940.644531
280.999786 13087.469727
329.790619 1851.582764
END IONS
BEGIN IONS
SCANS=561
PEPMASS=433.11292
CHARGE=1
COLLISION_ENERGY=0.0
53.487984 1809.73291
59.325256 1907.822754
63.186897 2215.789551
66.383453 1720.764526
68.023796 1821.284546
134.903473 2206.30835
145.029068 2213.240479
149.023544 3365.781494
149.345764 2218.799561
153.018585 6534.291504
202.923325 2114.923096
215.070206 9151.513672
243.065674 8585.580078
271.021484 7519.64209
271.060089 877648.4375
271.098389 6298.861328
272.063965 11676.27832
457.718842 2004.908569
END IONS
BEGIN IONS
SCANS=562
PEPMASS=449.10785
CHARGE=1
COLLISION_ENERGY=0.0
56.17981 1847.06543
63.851345 2065.9375
65.551323 1624.286377
80.582893 1591.610107
82.145287 1821.225464
86.163139 1556.60437
189.632446 2058.620605
191.996704 1768.695435
207.070145 1739.768311
217.134064 1745.37915
258.005157 1844.516235
299.054718 15147.268555
300.062622 3920.84082
313.07077 2900.121582
329.065887 32744.730469
353.06662 6605.952637
359.077087 4091.7229
383.076721 4773.633301
395.07489 2881.439697
413.086029 9402.722656
431.096893 12618.267578
END IONS
BEGIN IONS
SCANS=563
PEPMASS=465.10275
CHARGE=1
COLLISION_ENERGY=0.0
57.033535 7205.301758
59.049194 1284.0896
71.049164 57848.082031
71.051704 1601.233398
85.028404 60855.988281
87.04406 2035.805298
129.054626 14516.927734
147.065353 1887.582397
153.018188 5218.308105
165.018326 3695.553223
217.049561 2124.846191
220.272751 863.709778
245.04483 3489.639893
255.030685 974.47052
273.038666 5625.969238
301.034424 1630.116699
319.044861 262100.328125
320.048187 3342.446777
331.045044 1288.798218
343.043701 1406.045654
361.056091 2264.979004
408.333221 1014.542297
411.072906 1126.078125
END IONS
BEGIN IONS
SCANS=564
PEPMASS=951.18018
CHARGE=1
COLLISION_ENERGY=0.0
111.983078 2192.126465
167.142395 1837.378052
169.046951 3706.281738
187.112106 1777.906616
200.639099 1914.637573
211.069046 1908.098022
218.181702 2036.369263
293.586151 1799.24707
297.30777 1909.708374
312.135101 1856.861938
341.027161 20023.904297
423.830658 2072.750488
487.085052 70860.414062
488.090118 2164.403809
491.823578 2055.210205
659.048645 3793.349854
END IONS
BEGIN IONS
SCANS=565
PEPMASS=487.08469
CHARGE=1
COLLISION_ENERGY=0.0
54.121349 2810.814209
68.656174 1643.861084
71.049126 2302.530518
71.354362 1594.858032
76.999161 2002.406738
83.579544 1699.036377
160.396759 1663.355591
163.020294 1739.119141
169.04689 7909.488281
229.177185 1854.723145
341.026825 61017.0625
377.03775 2549.090332
506.596771 1601.887939
511.122894 1610.494019
END IONS
BEGIN IONS
SCANS=566
PEPMASS=267.13556
CHARGE=1
COLLISION_ENERGY=0.0
55.017834 807.033081
81.069923 818.536499
93.069969 1285.52124
95.049057 1743.279541
105.069893 2419.020508
129.069916 3076.866699
131.085663 3524.18335
179.085602 17344.175781
192.093414 11511.595703
193.101257 19186.652344
206.10907 24541.158203
221.132568 80230.273438
223.148224 15040.180664
249.127747 4144.887695
END IONS
BEGIN IONS
SCANS=567
PEPMASS=159.0264
CHARGE=0
COLLISION_ENERGY=0.0
55.934433 111396.359375
72.937096 17372.757812
90.947746 19317.261719
114.971512 165876.265625
128.95076 41812.804688
131.950485 18273.783203
135.945343 61677.078125
END IONS
BEGIN IONS
SCANS=568
PEPMASS=152.04735
CHARGE=1
COLLISION_ENERGY=0.0
41.390327 1950.297241
43.042507 1807.588013
45.633469 1810.832031
48.867546 1866.877808
58.065189 3166.741455
59.07304 7031.38916
94.534424 1793.86438
107.525566 1803.396484
174.522903 1877.526978
END IONS
BEGIN IONS
SCANS=569
PEPMASS=153.05463
CHARGE=0
COLLISION_ENERGY=0.0
43.017868 22095.513672
51.133072 1910.421021
55.771542 1780.242798
65.179245 1995.713379
107.049217 5709.634277
135.044022 17265.1875
END IONS
BEGIN IONS
SCANS=570
PEPMASS=180.05161
CHARGE=1
COLLISION_ENERGY=0.0
48.136082 3400.202881
60.464024 3144.639404
64.05349 3090.20459
84.246826 3760.102783
110.034897 31233.480469
128.0457 9065.598633
135.030212 37602.757812
152.056763 70806.6875
153.040787 52920.976562
163.025101 64243.785156
END IONS
BEGIN IONS
SCANS=571
PEPMASS=202.03354
CHARGE=0
COLLISION_ENERGY=0.0
49.633842 10415.004883
52.506985 8800.678711
57.069904 9026.195312
62.060078 60703.125
85.064812 14486.314453
102.091362 154377.25
135.745178 7919.416504
222.951385 8839.743164
END IONS
BEGIN IONS
SCANS=572
PEPMASS=347.14893
CHARGE=1
COLLISION_ENERGY=0.0
51.959053 1960.762573
67.721031 1749.450317
72.404137 1873.25708
78.624405 1730.761353
103.860886 1784.198608
125.039627 2028.565186
142.463562 1786.442749
168.525131 1605.507446
169.567245 1642.214111
169.758179 2025.26709
301.559875 1895.746216
END IONS
BEGIN IONS
SCANS=573
PEPMASS=329.13779
CHARGE=1
COLLISION_ENERGY=0.0
57.299606 1872.986206
60.813103 2254.24585
64.290855 1944.710571
71.356438 1936.413086
78.27327 1810.121704
95.049133 7150.525391
155.085602 4390.686523
179.085571 4945.910645
193.101181 19253.621094
195.116699 5686.162109
209.096298 5749.460938
221.132523 27735.925781
239.143219 35861.988281
265.122406 13106.091797
267.138397 16454.587891
283.133118 29494.666016
311.128143 16667.017578
END IONS
BEGIN IONS
SCANS=574
PEPMASS=311.12778
CHARGE=1
COLLISION_ENERGY=0.0
67.589767 1698.725586
69.033569 1986.717773
91.162315 1778.092773
95.049049 8766.350586
111.044128 35496.160156
131.085526 17645.880859
145.101196 5625.96582
159.080429 9081.928711
173.096237 11527.830078
195.117126 6755.993652
201.091187 37965.933594
209.096527 5425.482422
209.132797 12292.077148
237.127823 8891.929688
265.122894 8980.743164
267.137756 13914.796875
283.132507 3680.444336
329.138062 4634.62207
END IONS
BEGIN IONS
SCANS=575
PEPMASS=581.18646
CHARGE=1
COLLISION_ENERGY=0.0
69.033615 2707.740234
71.049187 30322.355469
73.028511 1018.580566
75.044189 1201.318604
85.028419 37056.515625
129.054703 9930.858398
147.044113 8806.391602
153.018265 21396.958984
165.01825 3084.993652
171.028961 6772.430176
195.028915 27905.583984
219.028885 9915.816406
245.0448 4279.276367
261.039307 5057.54834
263.055206 5903.575684
273.075989 88926.367188
285.076233 8320.461914
315.086456 12817.652344
339.086884 11757.219727
351.087341 3486.256104
365.102264 3321.238281
383.112915 5822.068848
399.106903 4240.783203
417.117737 6172.724609
419.13446 3499.750244
435.128906 4113.044922
508.181 616.374329
END IONS
BEGIN IONS
SCANS=576
PEPMASS=603.1684
CHARGE=1
COLLISION_ENERGY=0.0
66.38446 1772.949829
67.019882 9706.15625
69.04483 1663.708618
70.118965 1580.936157
109.675911 1957.453491
126.780594 1809.403809
197.824799 1715.648926
295.056854 3923.030029
331.099976 22724.097656
337.053528 2095.624756
457.110168 8396.009766
END IONS
BEGIN IONS
SCANS=577
PEPMASS=619.14233
CHARGE=1
COLLISION_ENERGY=0.0
65.932945 1753.515259
110.26535 2081.530518
311.023193 2055.867432
347.04425 3569.829834
382.778107 1908.628296
436.819214 2265.374512
527.019226 1936.454834
END IONS
BEGIN IONS
SCANS=578
PEPMASS=609.1814
CHARGE=1
COLLISION_ENERGY=0.0
71.049141 16450.201172
78.637398 1879.414062
85.028412 19080.253906
89.059731 3349.006104
93.147537 2083.250732
123.727371 2138.702148
129.054504 2994.157471
152.421814 1744.649414
174.363831 2163.583008
196.873718 1988.728882
215.205261 2246.608398
286.027863 2261.442139
286.047485 54319.941406
301.07074 694183.25
301.115143 4161.776367
302.074341 16384.013672
410.943939 2023.70459
463.123718 167001.671875
464.128754 4634.791504
END IONS
BEGIN IONS
SCANS=579
PEPMASS=631.16333
CHARGE=1
COLLISION_ENERGY=0.0
70.128242 3135.885254
70.130455 5186.955566
71.241043 2252.782471
82.328362 1871.646484
85.781303 2003.568359
139.307068 2074.628174
176.950363 1750.23584
193.065887 1801.987793
273.463623 1688.298706
323.052155 3363.744385
331.098663 4211.813477
341.264404 1781.862183
347.756195 2260.588135
388.761108 1766.166992
415.436554 2125.783936
427.161255 1810.238403
484.435883 2017.286255
END IONS
BEGIN IONS
SCANS=580
PEPMASS=139.05197
CHARGE=0
COLLISION_ENERGY=0.0
95.068489 68767.929688
111.063446 37508.484375
END IONS
BEGIN IONS
SCANS=581
PEPMASS=160.13321
CHARGE=0
COLLISION_ENERGY=0.0
43.054466 3595.51123
44.951962 2601.421875
55.054256 149850.359375
55.934483 3111.901367
56.049957 3518.095703
69.069939 23226.125
97.101173 56312.890625
114.127678 2718972.25
114.138344 17764.089844
115.131012 71103.882812
177.784927 2435.766602
END IONS
BEGIN IONS
SCANS=582
PEPMASS=167.05635
CHARGE=1
COLLISION_ENERGY=0.0
41.764664 11076.700195
42.033875 14634.849609
55.029156 23768.824219
69.0448 14436.003906
96.055717 29040.421875
124.050522 1707891.5
142.061111 466807.9375
150.0298 260293.390625
END IONS
BEGIN IONS
SCANS=583
PEPMASS=355.08737
CHARGE=1
COLLISION_ENERGY=0.0
53.003685 1855.269287
63.82452 1835.211304
67.860573 2118.734619
73.046837 4497.328125
78.375908 1790.694214
129.364288 1681.574097
164.880325 1693.387329
172.321579 1607.46521
220.22374 1640.448242
230.822723 1569.383667
303.548492 1649.589478
END IONS
BEGIN IONS
SCANS=584
PEPMASS=189.0383
CHARGE=0
COLLISION_ENERGY=0.0
43.408131 1757.869141
44.841213 1635.585205
62.771729 1567.780396
74.121704 1660.2323
79.365059 1659.105225
80.026276 2018.965942
117.286232 1758.387329
152.342804 1568.375
161.200348 1741.04541
END IONS
BEGIN IONS
SCANS=585
PEPMASS=333.10544
CHARGE=1
COLLISION_ENERGY=0.0
61.815498 1636.525146
63.318291 1582.338623
112.399704 1826.718384
134.331802 1720.536133
147.619308 1913.154419
167.056442 9195.504883
174.060791 1904.678955
182.968109 1794.56897
210.350479 1679.645386
253.912842 1824.056641
260.727325 1635.718384
268.919525 1660.154297
294.383331 1667.870972
END IONS
BEGIN IONS
SCANS=586
PEPMASS=291.0863
CHARGE=1
COLLISION_ENERGY=0.0
55.017879 6541.330566
67.054283 4154.095703
68.997177 4858.115234
95.049149 17512.599609
123.044067 518851.71875
139.038956 958114.4375
147.044098 166232.40625
161.059692 59576.167969
165.054626 159213.546875
179.070312 34022.152344
207.065262 98107.757812
249.076035 16279.496094
265.894257 1894.384277
273.076172 15053.142578
END IONS
BEGIN IONS
SCANS=587
PEPMASS=273.0752
CHARGE=1
COLLISION_ENERGY=0.0
53.877064 1515.144653
56.557163 1807.259033
65.992653 1519.327148
69.347878 1527.100342
100.965309 1761.359497
106.222054 1596.440674
123.044144 58259.339844
135.044373 2950.436768
147.044113 2817.329102
163.039215 6168.200684
189.055283 1774.993652
255.064026 1905.809448
END IONS
BEGIN IONS
SCANS=588
PEPMASS=603.14728
CHARGE=1
COLLISION_ENERGY=0.0
66.007515 1753.861084
72.920258 2112.777588
73.910088 1923.179565
83.399002 1658.49585
112.789352 1613.732422
185.527023 1777.300049
198.952499 1831.718872
281.092773 1883.250244
313.068481 35999.929688
351.647003 1921.275391
411.4758 1880.260742
625.869873 1844.245361
END IONS
BEGIN IONS
SCANS=589
PEPMASS=298.11459
CHARGE=1
COLLISION_ENERGY=0.0
57.033569 13730.698242
77.461227 6879.849609
81.726715 6503.152344
85.028275 7651.706055
149.045868 95191.375
166.053757 46527.230469
166.057541 35408.246094
166.072311 6660075.5
166.09079 43237.621094
167.056366 66295.023438
END IONS
BEGIN IONS
SCANS=590
PEPMASS=423.09219
CHARGE=1
COLLISION_ENERGY=0.0
63.389786 1958.020874
64.357552 1960.466431
72.069016 1742.207397
76.078651 2038.259399
85.02829 1849.920532
110.932312 1772.126343
121.292442 1723.540405
128.872452 1709.893555
220.760178 1776.597778
257.044556 17872.265625
261.03952 7058.601562
273.039368 140530.0625
285.039642 21318.574219
299.054932 37025.246094
303.049927 132886.8125
327.050049 77123.453125
339.049988 35317.847656
357.060455 31560.546875
369.060547 32989.675781
387.070892 33375.835938
405.08136 21018.701172
END IONS
BEGIN IONS
SCANS=591
PEPMASS=445.07413
CHARGE=1
COLLISION_ENERGY=0.0
54.736511 360.001282
65.18158 398.845428
70.52491 381.664001
73.046791 826.285034
82.05761 353.840485
91.057411 1755.367798
143.031555 1295.422241
149.044922 511.468628
167.05542 813.881287
197.968872 336.647034
221.240799 315.9599
295.021759 1062.698242
325.031616 1515.331177
341.019196 520.878174
355.042755 2194.779297
359.028473 2523.397461
409.053162 1430.042969
427.063538 15417.71582
427.101105 587.948181
END IONS
BEGIN IONS
SCANS=592
PEPMASS=138.05495
CHARGE=1
COLLISION_ENERGY=0.0
41.07954 9514.958984
55.93441 23715.318359
92.049461 294888.59375
94.065117 640404.875
110.060036 303871.59375
END IONS
BEGIN IONS
SCANS=593
PEPMASS=297.08456
CHARGE=1
COLLISION_ENERGY=0.0
56.455177 3799.856689
57.11974 3886.975342
57.238735 4027.571289
62.778717 3850.622559
69.948418 4276.334473
94.065102 29865.220703
108.080772 5019.768066
116.047066 681313.625
160.019363 13923.235352
160.03688 1762283.25
160.05423 13374.383789
187.123154 11681.505859
209.104538 16460.462891
253.094986 48727.660156
267.483398 4068.710205
END IONS
BEGIN IONS
SCANS=594
PEPMASS=160.0369
CHARGE=0
COLLISION_ENERGY=0.0
49.262241 1360.663574
55.934418 5462.952637
56.934925 3142.732666
56.942268 1546.472778
90.947784 4464.245605
113.963692 9563.146484
116.047112 436142.125
117.050224 7744.532227
131.974167 6873.972168
END IONS
BEGIN IONS
SCANS=595
PEPMASS=102.03381
CHARGE=0
COLLISION_ENERGY=0.0
56.964828 132981.65625
70.012611 280961.84375
79.01786 407346.84375
81.520576 144373.703125
END IONS
BEGIN IONS
SCANS=596
PEPMASS=275.10263
CHARGE=1
COLLISION_ENERGY=0.0
56.925606 5091.161621
75.556 4601.662109
94.061272 10235.569336
94.065147 312659.15625
138.054993 2406022.75
138.068909 17906.40625
139.058411 12585.026367
152.070663 60467.867188
187.123047 31365.480469
213.775665 4414.009277
231.112991 14006.695312
294.322937 4681.40332
END IONS
BEGIN IONS
SCANS=597
PEPMASS=243.09932
CHARGE=1
COLLISION_ENERGY=0.0
55.018024 1601.256592
72.638588 1732.381104
82.497566 1803.660645
105.069923 5328.374023
131.085541 6753.498535
133.064835 41230.09375
137.023209 8594.563477
159.080246 19654.298828
197.096268 4670.301758
210.067657 1848.50647
225.09053 2489.213867
END IONS
BEGIN IONS
SCANS=598
PEPMASS=115.03842
CHARGE=0
COLLISION_ENERGY=0.0
41.038658 6812.041992
43.017883 261643.6875
45.033535 171653.75
59.04921 8139.731445
74.937675 10250.395508
87.044075 129180.75
END IONS
BEGIN IONS
SCANS=599
PEPMASS=155.03389
CHARGE=0
COLLISION_ENERGY=0.0
51.940002 6026.597656
55.934429 28902.113281
72.93708 7666.900391
113.963737 28731.515625
114.971504 44264.496094
128.950974 10155.697266
131.986801 21710.326172
137.023331 126057.648438
END IONS
BEGIN IONS
SCANS=600
PEPMASS=143.10611
CHARGE=0
COLLISION_ENERGY=0.0
55.017883 15645.860352
55.05426 137473.078125
69.069893 13656.049805
83.085541 82086.890625
97.101166 129964.710938
107.085449 18301.519531
125.096115 80482.164062
END IONS
BEGIN IONS
SCANS=601
PEPMASS=151.03656
CHARGE=1
COLLISION_ENERGY=0.0
59.072998 2778.608154
68.982224 3612.786377
82.01387 4016.381348
86.992668 4016.910645
100.02446 5471.568848
110.008598 8217.830078
128.019196 19495.119141
END IONS
BEGIN IONS
SCANS=602
PEPMASS=210.07529
CHARGE=0
COLLISION_ENERGY=0.0
67.029114 18152.232422
69.044731 5150.480469
82.052551 44700.675781
83.060448 15779.746094
124.050545 30399.451172
125.05838 121341.210938
126.066193 87133.1875
153.053299 252035.203125
154.061111 180031.21875
END IONS
BEGIN IONS
SCANS=603
PEPMASS=211.08257
CHARGE=1
COLLISION_ENERGY=0.0
56.049522 6776.728027
57.044796 8506.341797
69.04483 13953.083008
83.060356 66374.640625
85.039627 41331.738281
126.066193 387848.84375
139.037888 11551.019531
144.960999 13351.648438
154.061127 815153.8125
END IONS
BEGIN IONS
SCANS=604
PEPMASS=245.07681
CHARGE=1
COLLISION_ENERGY=0.0
82.028732 51723.785156
96.044533 30258.693359
100.039307 66583.953125
125.034538 564376.0625
155.04512 413958.25
167.04512 208213.390625
179.045135 222025.921875
191.045105 444566.5
209.055725 621346.5625
227.066589 7385.008301
269.918671 2837.384277
END IONS
BEGIN IONS
SCANS=605
PEPMASS=227.06569
CHARGE=0
COLLISION_ENERGY=0.0
55.408825 1932.728149
71.939262 1689.461426
100.039398 2652.075928
103.814491 2048.619873
125.034752 16233.286133
139.050064 7885.65332
151.050125 7512.527344
179.04509 24241.824219
191.045013 14500.183594
209.055725 14850.976562
END IONS
BEGIN IONS
SCANS=606
PEPMASS=511.1283
CHARGE=1
COLLISION_ENERGY=0.0
54.565304 368.651978
60.086803 296.182343
63.832203 344.970245
67.733719 365.367065
78.207809 324.242035
130.358124 362.060913
134.631912 339.014954
199.02066 446.020477
203.046204 350.392365
223.020279 902.982239
267.040863 489.037872
267.058807 7647.169434
279.607269 366.802002
285.057831 1783.164062
304.24884 463.209686
325.087555 377.343689
331.048523 371.802979
421.084167 1817.793091
451.095306 625.75
END IONS
BEGIN IONS
SCANS=607
PEPMASS=267.05875
CHARGE=1
COLLISION_ENERGY=0.0
52.899872 2280.22168
56.81073 1730.973267
58.800461 1782.124512
77.648155 1958.997803
102.689186 1761.922241
113.870422 1860.82959
179.588943 1964.773926
241.092377 2137.731445
242.092438 2624.057617
END IONS
BEGIN IONS
SCANS=608
PEPMASS=209.05568
CHARGE=1
COLLISION_ENERGY=0.0
54.033855 26719.052734
55.017876 38955.230469
82.028732 129061.023438
92.049484 46451.992188
100.039284 185286.78125
125.034515 941619.875
148.039337 135411.953125
163.050171 265255.40625
167.04512 245494.734375
191.045074 514286.28125
END IONS
BEGIN IONS
SCANS=609
PEPMASS=283.03268
CHARGE=0
COLLISION_ENERGY=0.0
56.693748 1612.572021
57.948433 1858.587036
63.485558 1596.717529
68.325066 1714.955688
80.971237 1697.856689
81.664734 1617.360718
134.99382 1776.169067
172.955612 1687.020996
203.513565 1787.264893
END IONS
BEGIN IONS
SCANS=610
PEPMASS=373.11237
CHARGE=1
COLLISION_ENERGY=0.0
67.054352 7181.518066
85.02858 5526.90625
91.054214 19836.160156
95.049187 20372.416016
119.049202 36329.492188
123.044136 18439.8125
147.044159 54940.972656
175.039047 92855.007812
193.049713 64314.902344
211.060303 46402.042969
291.874939 1735.052734
395.1185 1676.532349
END IONS
BEGIN IONS
SCANS=611
PEPMASS=413.10544
CHARGE=1
COLLISION_ENERGY=0.0
63.164371 3131.659912
64.363541 3386.296631
85.427238 3237.709229
103.274467 3960.32373
103.278404 6160.898438
112.453415 3672.797119
185.04184 20823.179688
189.051987 12782.548828
203.052567 44853.960938
207.062714 15250.996094
215.031464 23068.960938
233.041992 148802.40625
251.05278 58758.773438
395.094727 22505.105469
END IONS
BEGIN IONS
SCANS=612
PEPMASS=429.07938
CHARGE=1
COLLISION_ENERGY=0.0
53.754539 1655.461914
54.046013 1862.249634
59.16748 1952.357544
77.438705 2073.716064
85.626343 1653.431274
120.667961 2133.302002
179.840027 1670.456787
182.850433 1635.770752
187.629486 1870.432129
196.991089 1673.190674
197.386032 1859.397095
322.474548 1943.277222
END IONS
BEGIN IONS
SCANS=613
PEPMASS=667.22913
CHARGE=1
COLLISION_ENERGY=0.0
85.028404 87825.695312
91.038986 5341.566895
97.028419 20557.630859
109.028473 6375.693848
127.038994 32384.855469
145.049545 64060.0
163.060013 10648.908203
185.080124 718.235779
221.820526 659.633362
225.041595 876.932373
251.841995 692.527649
271.081604 1518.510254
289.0914 2341.792236
325.11322 22511.039062
326.116913 1184.082764
355.070343 1013.755798
359.028259 2006.777222
435.532318 692.223877
471.522919 825.76825
END IONS
BEGIN IONS
SCANS=614
PEPMASS=649.21802
CHARGE=1
COLLISION_ENERGY=0.0
69.033546 7986.976562
85.028427 68991.429688
91.039032 5061.066406
97.028389 13925.632812
109.028442 6251.84082
127.039001 16179.204102
145.049606 39148.742188
163.060196 7611.070312
177.223572 1870.291504
230.226456 1886.729858
289.093719 2609.706787
325.11377 7591.117676
349.310547 1961.238892
547.487244 1750.30835
549.728882 2150.035889
END IONS
BEGIN IONS
SCANS=615
PEPMASS=689.21106
CHARGE=1
COLLISION_ENERGY=0.0
76.472885 2237.052002
76.577301 4558.268555
76.580421 19871.535156
79.29734 1959.367676
86.809456 2038.372437
98.500725 2228.611572
126.604156 1813.307861
152.294434 1840.570068
183.744568 1839.402344
257.904846 1809.533813
347.09494 24077.337891
355.916229 1839.95752
365.105865 28121.074219
467.135345 2798.903564
509.14801 26577.650391
527.157776 45648.511719
629.189575 8823.084961
END IONS
BEGIN IONS
SCANS=616
PEPMASS=255.15668
CHARGE=1
COLLISION_ENERGY=0.0
50.875599 1777.546631
57.069981 3846.939941
74.656136 1688.971191
79.129585 1757.248169
83.823723 2026.792969
109.101112 5340.639648
139.075455 2530.390381
141.116669 1990.297363
149.132599 2578.973877
167.143127 3390.322266
177.877502 1707.900269
195.137878 25869.535156
END IONS
BEGIN IONS
SCANS=617
PEPMASS=122.02702
CHARGE=0
COLLISION_ENERGY=0.0
58.995049 831024.5
76.021568 2385794.75
86.989929 676444.625
88.039261 22707.792969
105.000488 914379.125
END IONS
BEGIN IONS
SCANS=618
PEPMASS=124.07569
CHARGE=1
COLLISION_ENERGY=0.0
42.033882 3866.526367
47.142197 1888.026978
74.017715 2114.922607
92.04953 6815.306152
93.057381 8580.347656
END IONS
BEGIN IONS
SCANS=619
PEPMASS=168.1019
CHARGE=1
COLLISION_ENERGY=0.0
42.033897 10317.274414
49.508247 2867.157959
51.722954 2708.453125
57.057369 7854.586426
91.054245 105863.359375
109.064789 31702.476562
119.049179 92110.625
121.064812 52998.90625
135.067932 129418.726562
150.09137 1663076.875
151.094742 21586.892578
END IONS
BEGIN IONS
SCANS=620
PEPMASS=150.09079
CHARGE=1
COLLISION_ENERGY=0.0
42.033905 296599.34375
57.057362 187913.375
91.054245 2228026.25
119.049164 1888036.25
121.064819 982384.25
END IONS
BEGIN IONS
SCANS=621
PEPMASS=188.17574
CHARGE=1
COLLISION_ENERGY=0.0
44.169796 1812.053955
58.06525 2324.02002
72.044403 6535.495117
72.080811 350664.75
100.075714 263948.65625
112.112007 2654.56543
117.102272 38378.917969
170.164993 2055.687256
171.139816 4082.768311
171.149246 98374.945312
END IONS
BEGIN IONS
SCANS=622
PEPMASS=411.07452
CHARGE=1
COLLISION_ENERGY=0.0
55.168713 1606.408691
66.49427 1603.178467
82.035851 1687.709839
97.838593 1699.84729
106.580833 1768.879395
107.79908 1925.781494
143.019241 2865.928223
149.884796 1789.227051
150.405746 1697.877197
199.021225 6811.964355
202.476288 1684.686157
217.01947 4022.199951
217.031952 38755.324219
264.936462 2041.660522
275.709778 2029.161987
291.021484 1781.809082
305.306061 1945.760986
312.495483 1564.837158
372.650452 1959.626343
END IONS
BEGIN IONS
SCANS=623
PEPMASS=217.03188
CHARGE=1
COLLISION_ENERGY=0.0
48.684425 1615.673706
52.379238 1837.234497
58.776226 1925.130859
74.288849 1615.893066
82.065369 1760.186157
84.044312 4099.628418
111.479919 1740.631226
121.544113 1587.848633
147.951599 3069.375
181.011032 4633.688477
193.956757 2604.375
199.009644 3524.851318
199.021378 88159.320312
END IONS
BEGIN IONS
SCANS=624
PEPMASS=196.07356
CHARGE=1
COLLISION_ENERGY=0.0
55.401802 2211.55127
107.049431 1729.796021
122.303474 1515.238892
137.092209 1729.047241
140.274246 1676.987793
148.121368 1937.927734
151.075394 59728.605469
END IONS
BEGIN IONS
SCANS=625
PEPMASS=201.98384
CHARGE=0
COLLISION_ENERGY=0.0
58.995106 26032.380859
74.005936 924431.8125
74.023651 33754.765625
76.021622 48371.046875
92.016418 94735.820312
120.011414 2576378.5
122.027061 156519.203125
155.978394 46675.8125
161.62204 9382.655273
180.993729 7081.069336
END IONS
BEGIN IONS
SCANS=626
PEPMASS=254.08838
CHARGE=1
COLLISION_ENERGY=0.0
51.516258 4742.738281
52.315105 4302.094238
63.523113 4661.564941
85.050789 9101.392578
94.02874 10714.583984
124.050575 39647.855469
190.072449 585747.0
193.059677 277674.15625
194.067413 441342.1875
206.067398 1393341.875
218.067444 312575.09375
236.078018 925112.3125
END IONS
BEGIN IONS
SCANS=627
PEPMASS=529.15143
CHARGE=1
COLLISION_ENERGY=0.0
61.983467 1885.756226
79.283897 1846.225464
104.371056 1686.282593
119.984314 1677.614136
139.098114 1618.105713
172.156418 1847.479004
184.624725 1890.172852
276.070618 24529.048828
END IONS
BEGIN IONS
SCANS=628
PEPMASS=276.07031
CHARGE=0
COLLISION_ENERGY=0.0
55.277916 1701.488159
56.406097 1856.787476
57.490089 1801.670532
58.397827 2014.346924
113.767601 1859.772461
123.009163 2169.177979
142.271011 1768.592896
211.525742 1702.078613
216.049423 33473.066406
224.113739 1965.746094
END IONS
BEGIN IONS
SCANS=629
PEPMASS=218.06725
CHARGE=0
COLLISION_ENERGY=0.0
61.028427 14761.266602
73.028404 4681.330566
84.044388 75489.546875
85.028435 10560.681641
99.007568 13809.314453
113.023415 4855.333496
141.018387 4345.405273
156.06575 14939.829102
200.025116 6726.097656
200.054962 4437.463867
END IONS
BEGIN IONS
SCANS=630
PEPMASS=507.16949
CHARGE=1
COLLISION_ENERGY=0.0
60.871094 1687.536011
61.464931 2103.697021
80.46373 1876.713257
90.774979 1729.167969
91.8078 1742.085205
117.97023 1728.957153
149.089142 1892.853516
190.072311 6283.432617
193.058945 2536.682129
194.067017 3022.666992
206.067429 20828.544922
218.067535 9185.657227
236.078232 18088.689453
254.088593 70715.023438
264.001343 2063.54248
305.128357 1975.436279
307.299011 1599.016968
375.311096 1783.176636
382.528381 1859.895264
END IONS
BEGIN IONS
SCANS=631
PEPMASS=259.1037
CHARGE=0
COLLISION_ENERGY=0.0
55.01783 19047.783203
57.033546 34119.230469
73.028549 19414.701172
110.034904 615191.5625
127.061462 694652.875
128.045471 432906.0
133.049637 33698.578125
152.045532 35412.175781
152.951752 81173.78125
206.056061 26729.826172
212.955185 24234.458984
242.077316 42643.777344
END IONS
BEGIN IONS
SCANS=632
PEPMASS=539.18207
CHARGE=1
COLLISION_ENERGY=0.0
63.724678 1929.690796
77.73951 2110.05127
96.193665 1725.99231
149.043488 18845.396484
260.602966 1805.566406
275.084503 2415.91748
281.085815 92751.640625
282.088928 2029.079224
353.159302 1720.518555
385.861664 1812.931885
407.126251 2421.724121
END IONS
BEGIN IONS
SCANS=633
PEPMASS=281.08563
CHARGE=1
COLLISION_ENERGY=0.0
55.450871 1944.474731
61.010769 3502.329834
62.077602 1832.416504
80.986526 1898.990601
114.425133 1694.853882
131.382355 1756.203369
134.75972 1663.302612
149.043427 113107.789062
152.838165 1814.170532
183.252502 1893.214111
185.159607 1765.96521
191.05397 2319.196533
211.514435 1640.982422
264.058777 4022.686279
END IONS
BEGIN IONS
SCANS=634
PEPMASS=517.20013
CHARGE=1
COLLISION_ENERGY=0.0
58.265869 494.980835
67.601097 555.401428
78.361397 519.333984
110.035004 2371.201904
127.061501 7649.489746
128.045486 3413.379883
151.774521 490.025696
154.339935 548.478333
166.295837 484.8797
207.532272 484.332458
259.10379 2780.376465
260.087524 844.313416
314.833893 546.90332
330.64209 528.005371
341.093811 466.735077
END IONS
BEGIN IONS
SCANS=635
PEPMASS=823.41107
CHARGE=1
COLLISION_ENERGY=0.0
95.085556 39009.546875
107.085587 23768.974609
119.085693 20874.605469
121.101234 30589.863281
135.116852 23702.455078
149.132553 25863.003906
175.148239 24449.785156
189.163757 28363.423828
217.158844 27399.121094
235.169403 10841.293945
241.19516 13795.87207
267.210144 8268.899414
285.221924 18124.029297
289.180023 7714.579102
303.195496 8520.639648
317.211426 9117.911133
357.242615 19572.837891
369.241882 13285.240234
383.258728 11376.381836
389.319916 15205.78125
407.331085 46218.128906
435.326233 61334.960938
453.336304 1176214.5
453.418671 7683.454102
454.340088 53514.25
471.347046 65797.375
472.352173 3726.884766
581.38739 2104.468262
647.379089 34693.285156
648.38324 2523.331299
719.785034 2470.771484
END IONS
BEGIN IONS
SCANS=636
PEPMASS=845.39301
CHARGE=1
COLLISION_ENERGY=0.0
93.930222 1388.800415
93.934532 4577.684082
95.085609 1212.388306
119.010353 5458.175781
137.020981 1783.710205
149.13266 1346.960449
163.000031 2583.081055
181.011017 3223.186035
189.164062 1306.327881
199.0215 22087.775391
217.03212 4748.772461
217.159653 979.644043
253.868927 579.643677
272.60498 431.10907
280.529602 438.285461
283.04248 1952.374756
285.222198 786.096741
313.053558 915.229431
333.030579 486.0159
357.043213 6387.376953
375.053619 55720.636719
383.258606 569.131897
389.318573 783.984131
393.06543 847.107971
407.329834 1235.078979
435.3237 924.713379
453.336731 8012.09375
475.318146 6687.430664
493.328979 71184.28125
494.331329 3194.262695
511.337219 3795.508545
534.35553 20623.832031
535.348816 891.944458
551.370361 4060.802979
567.319092 499.729095
589.348633 782.386353
651.338562 678.896606
669.210754 1165.900024
669.36084 151829.375
670.363831 8439.213867
702.470642 557.805969
711.357056 730.289856
END IONS
BEGIN IONS
SCANS=637
PEPMASS=183.06519
CHARGE=1
COLLISION_ENERGY=0.0
41.634605 2854.112793
56.942337 3098.943359
97.968819 6449.254395
113.963654 37771.757812
141.958481 15226.418945
150.031311 33089.480469
165.054611 994434.3125
166.057938 10747.52832
END IONS
BEGIN IONS
SCANS=638
PEPMASS=165.05406
CHARGE=1
COLLISION_ENERGY=0.0
41.264172 1823.187988
79.054214 12018.276367
107.012665 8732.804688
107.048958 10453.225586
122.036217 41816.753906
END IONS
BEGIN IONS
SCANS=639
PEPMASS=387.10504
CHARGE=1
COLLISION_ENERGY=0.0
59.031616 1894.49585
74.877686 1689.079712
83.510864 1884.432007
83.631325 1761.798584
84.346848 1974.614014
85.463158 1732.748657
124.905075 1868.525513
161.821213 1657.971313
165.054504 2077.192139
205.047333 48795.304688
205.059296 2340.621338
214.432037 2138.086914
END IONS
BEGIN IONS
SCANS=640
PEPMASS=205.04713
CHARGE=0
COLLISION_ENERGY=0.0
47.221466 344.135651
48.959908 343.493164
51.693989 352.95874
55.934311 489.95929
57.949757 348.734406
104.98732 457.521942
114.971489 1478.098267
128.950851 626.337524
176.971771 2068.067383
180.013504 1102.856934
187.075333 882.080017
END IONS
BEGIN IONS
SCANS=641
PEPMASS=190.11061
CHARGE=0
COLLISION_ENERGY=0.0
46.267296 1676.622559
58.548733 1580.529053
63.024227 1560.115112
66.239212 1501.828247
69.661957 1607.778564
95.028931 1667.723999
159.067825 11011.636719
160.075729 5550.24707
161.083267 6279.086426
END IONS
BEGIN IONS
SCANS=642
PEPMASS=191.11789
CHARGE=1
COLLISION_ENERGY=0.0
63.557217 11626.509766
66.987587 11060.630859
69.062515 10344.245117
73.520714 13063.774414
76.098106 10361.245117
81.727058 11420.34668
143.072815 25373.482422
144.080338 10483.500977
159.068039 128555.265625
174.091385 1960401.375
END IONS
BEGIN IONS
SCANS=643
PEPMASS=403.21045
CHARGE=1
COLLISION_ENERGY=0.0
50.301231 1913.754761
50.951355 1526.361572
56.308308 1694.337524
69.450996 1631.60498
96.301903 1745.022217
98.323677 1577.001953
141.834763 1692.511597
201.102219 6721.429199
203.79184 1688.585449
206.593246 1502.246582
213.287552 1781.185059
323.354401 1485.536133
328.857452 1722.434692
END IONS
BEGIN IONS
SCANS=644
PEPMASS=381.22852
CHARGE=1
COLLISION_ENERGY=0.0
69.633423 3360.650879
73.625595 3355.01709
82.480118 3937.867188
84.567741 3753.908936
93.216354 4025.920166
105.12191 3834.477783
141.218765 3394.423828
174.091354 73304.8125
191.118042 10573.765625
207.763214 3450.773682
208.309036 3517.303223
END IONS
BEGIN IONS
SCANS=645
PEPMASS=341.0867
CHARGE=1
COLLISION_ENERGY=0.0
69.033546 55442.574219
81.033592 23994.986328
85.02845 153262.484375
97.028481 46857.175781
123.044113 83700.320312
133.028458 123146.289062
151.039032 96944.96875
179.013138 42687.039062
179.03392 7814834.0
179.054596 44829.234375
205.526016 12398.46582
233.496048 12216.871094
END IONS
BEGIN IONS
SCANS=646
PEPMASS=703.14807
CHARGE=1
COLLISION_ENERGY=0.0
80.536537 1725.04126
80.794304 1697.914307
82.262138 2344.594238
84.694901 2027.284424
96.986115 2027.551147
99.530342 1816.162231
136.832031 1901.949829
171.210968 2208.092285
193.963074 1604.759766
207.690399 1665.016235
224.893066 1929.670898
251.429352 1659.725342
270.701782 1999.313599
363.068665 6766.923828
394.750183 1782.735352
395.731201 1840.783325
531.468689 1946.555786
END IONS
BEGIN IONS
SCANS=647
PEPMASS=363.06866
CHARGE=1
COLLISION_ENERGY=0.0
55.128536 336.381897
56.812347 348.587341
79.765999 329.118988
81.03643 331.497345
86.726578 365.072327
99.5382 349.809418
143.71788 356.003235
201.015945 2657.322021
224.947784 393.568207
278.320557 305.316345
END IONS
BEGIN IONS
SCANS=648
PEPMASS=681.16614
CHARGE=1
COLLISION_ENERGY=0.0
76.646553 1894.272583
91.248016 1854.67041
94.603134 2053.111816
97.965958 1810.836182
105.011009 1748.896118
114.547668 1709.524902
179.033981 6181.414062
189.774506 1683.248291
232.586151 1743.249512
234.192963 1715.832764
284.618042 1774.491577
316.454834 2057.230469
341.087219 2227.447754
461.744507 2176.640381
END IONS
BEGIN IONS
SCANS=649
PEPMASS=419.13367
CHARGE=1
COLLISION_ENERGY=0.0
57.033619 2977.245605
61.028503 3394.378906
69.033516 8986.319336
81.033562 3121.28833
85.028419 20980.105469
97.028374 5792.84082
127.039131 3394.664307
169.337265 1884.15686
173.274246 1899.181152
193.06543 3822.257568
211.075424 185763.515625
227.070572 17250.269531
239.070358 355815.9375
240.074188 9136.255859
255.065002 7995.446777
257.080902 71933.5625
281.080627 3123.505859
341.343903 1867.056152
END IONS
BEGIN IONS
SCANS=650
PEPMASS=401.12253
CHARGE=1
COLLISION_ENERGY=0.0
55.5755 1877.443359
61.538937 1755.906494
65.599289 1765.456299
69.306335 1705.245728
132.355301 2315.323242
135.617508 1758.025146
139.503708 1927.712891
183.081085 2960.709961
211.075516 57659.769531
239.054764 4858.574707
239.070419 154685.015625
253.085999 4415.855957
263.070831 4702.345215
281.081635 5862.842773
365.101318 1664.263794
422.384705 1720.453369
END IONS
BEGIN IONS
SCANS=651
PEPMASS=859.242
CHARGE=1
COLLISION_ENERGY=0.0
104.376518 1891.675171
114.953133 1768.889038
120.796906 2264.317627
168.00679 2081.4729
173.84668 1643.361084
263.103851 1801.52832
441.115723 82909.507812
441.154816 3305.71167
442.118866 3751.780029
697.184631 2359.876221
END IONS
BEGIN IONS
SCANS=652
PEPMASS=441.1156
CHARGE=1
COLLISION_ENERGY=0.0
66.200043 1742.665527
68.910866 1730.141113
117.848297 1835.033325
121.621155 1658.867798
132.552673 1676.341309
139.046967 1734.562256
158.578445 1724.841919
177.486954 1751.164062
180.913208 1629.453613
199.816315 2041.079468
244.679626 1837.803345
END IONS
BEGIN IONS
SCANS=653
PEPMASS=457.08954
CHARGE=1
COLLISION_ENERGY=0.0
62.857124 1908.278564
66.273682 2041.591431
69.215668 1751.996948
85.078568 1865.12854
102.462837 2379.724609
111.260315 1820.565918
145.461716 1659.821289
223.410141 1991.913452
223.676086 1868.834229
239.704559 1677.619385
243.018661 1965.149414
313.038116 2054.428711
338.956238 1665.528809
END IONS
BEGIN IONS
SCANS=654
PEPMASS=465.10275
CHARGE=1
COLLISION_ENERGY=0.0
61.028416 14632.007812
69.033485 1646.181763
73.028389 4064.062744
85.028389 15109.958008
91.038956 8214.043945
97.028381 6729.102051
127.03891 2299.826416
137.023315 2073.333008
145.049393 1869.550781
153.017975 3290.100342
165.018234 1781.203735
183.028412 1202.515381
201.054276 1116.447266
229.049026 3778.056152
247.059158 1254.335571
257.044678 3504.633545
303.004669 1955.227173
303.014557 1905.674194
303.049866 351643.90625
303.095917 2192.62085
304.053314 2996.279541
END IONS
BEGIN IONS
SCANS=655
PEPMASS=487.08469
CHARGE=1
COLLISION_ENERGY=0.0
53.341488 2026.756714
54.121384 7872.145508
87.202385 2095.974365
88.601448 1730.23645
104.725754 2081.894287
119.311256 1761.283691
155.002258 1771.181641
172.738907 1595.834351
185.042068 23660.091797
267.184113 1678.86377
324.023834 15742.904297
325.032166 17286.269531
453.713959 1856.781372
END IONS
BEGIN IONS
SCANS=656
PEPMASS=187.03897
CHARGE=1
COLLISION_ENERGY=0.0
46.760323 2516.696533
55.934387 6830.393555
76.677681 2732.028809
114.971657 5314.691406
115.054192 23658.8125
131.049179 206664.390625
143.049072 36034.992188
159.044022 29031.28125
END IONS
BEGIN IONS
SCANS=657
PEPMASS=395.05261
CHARGE=1
COLLISION_ENERGY=0.0
51.173828 1840.308472
64.249939 1761.146362
64.260162 1674.679443
83.880386 1718.533203
89.685173 1755.012207
96.324081 1888.697144
165.256973 1794.661499
208.327499 1791.90918
209.02092 11452.243164
256.287628 1609.143066
END IONS
BEGIN IONS
SCANS=658
PEPMASS=373.07068
CHARGE=1
COLLISION_ENERGY=0.0
51.23687 1856.004517
53.685795 1802.257202
59.050598 1953.724854
62.709438 1846.915161
75.120346 2051.196533
103.875237 1770.622559
131.094757 1865.057007
134.035828 2101.55835
136.639114 1758.32959
161.023117 2467.098389
166.316559 1644.880005
211.039124 2094.73877
222.844437 2034.51355
239.033295 1962.042358
245.096237 2063.888428
255.080597 2784.265137
271.07547 5148.609375
289.085297 4809.902344
299.070587 6136.666992
317.08078 7391.07666
327.065369 10985.456055
343.061279 4155.162598
345.075989 73601.429688
355.061981 2589.672119
END IONS
BEGIN IONS
SCANS=659
PEPMASS=411.02655
CHARGE=1
COLLISION_ENERGY=0.0
52.860325 1792.272705
53.572235 1861.577759
69.44165 1773.743408
94.201538 1733.427002
113.401588 1701.283325
115.733925 1566.487915
122.707367 1563.700684
146.795578 1870.901978
238.649002 1738.501831
320.86792 1764.390991
355.320465 1553.669312
END IONS
BEGIN IONS
SCANS=660
PEPMASS=173.09554
CHARGE=0
COLLISION_ENERGY=0.0
54.094437 1634.129761
66.439064 1802.692749
84.034393 2064.92627
105.069939 3800.664795
144.056961 4787.208496
145.06485 22094.431641
145.101105 12228.209961
155.085831 3589.02002
END IONS
BEGIN IONS
SCANS=661
PEPMASS=268.03717
CHARGE=0
COLLISION_ENERGY=0.0
60.990913 1832.017456
65.323631 1738.97583
68.312279 1751.816528
72.303833 2623.174072
125.693176 2038.080322
129.226486 1553.9198
157.064957 1941.392944
197.059738 33911.246094
212.046951 3318.002441
213.054718 19619.242188
225.055008 14148.235352
241.049454 49655.957031
END IONS
BEGIN IONS
SCANS=662
PEPMASS=269.04446
CHARGE=1
COLLISION_ENERGY=0.0
53.946175 785.536133
64.203522 807.812195
67.259987 1772.371338
67.262215 1365.391113
68.997215 986.499634
132.634094 755.129028
141.069794 3237.081299
157.064667 7712.365723
169.06517 5324.608398
197.059738 119986.414062
213.054642 83491.0625
225.054672 50099.003906
241.049561 167502.734375
END IONS
BEGIN IONS
SCANS=663
PEPMASS=559.06354
CHARGE=1
COLLISION_ENERGY=0.0
62.78891 1812.986816
77.401474 1748.720337
93.887299 1705.137573
128.675613 1930.647705
135.239746 1752.287598
136.793549 1596.217285
160.11998 2016.870605
167.233673 2011.183105
221.932037 2059.751465
255.670288 1700.391479
273.168518 1753.817139
291.026001 13830.507812
302.494324 1840.919678
305.475098 1765.046143
505.761597 1920.033936
END IONS
BEGIN IONS
SCANS=664
PEPMASS=291.0264
CHARGE=1
COLLISION_ENERGY=0.0
54.328491 1903.200562
60.63213 1642.178467
60.746433 1720.075073
65.311958 1723.908691
93.591949 1831.548706
111.727219 1699.144531
122.168037 1824.091675
123.670113 1679.603149
126.045502 1625.432617
168.015854 1542.051514
244.634979 1743.934326
END IONS
BEGIN IONS
SCANS=665
PEPMASS=303.15909
CHARGE=1
COLLISION_ENERGY=0.0
63.14838 337.204498
68.484833 334.347748
71.194336 317.720917
107.04911 4220.11084
121.065163 499.964172
133.064758 1825.953979
133.405121 385.719482
147.080551 898.317566
159.080399 727.379944
208.88298 1068.216431
223.296036 389.736542
229.991333 287.012024
267.138733 988.428955
280.870361 339.018494
END IONS
BEGIN IONS
SCANS=666
PEPMASS=285.14798
CHARGE=1
COLLISION_ENERGY=0.0
68.892677 1591.566162
81.168045 2039.808594
107.044479 3142.078125
107.049141 76182.695312
121.06498 9946.208984
133.064957 27060.888672
147.080505 13074.027344
159.080383 16007.05957
173.096252 4372.589844
261.31073 1963.119873
267.138214 12340.360352
END IONS
BEGIN IONS
SCANS=667
PEPMASS=627.29285
CHARGE=1
COLLISION_ENERGY=0.0
71.583916 1982.303345
92.527969 1677.326416
118.972595 1676.46167
172.642487 1962.556641
325.141113 51971.9375
328.383209 1841.888306
330.237549 2083.312988
END IONS
BEGIN IONS
SCANS=668
PEPMASS=325.14102
CHARGE=1
COLLISION_ENERGY=0.0
53.625877 1766.717529
54.295429 1665.084351
59.227345 1781.861206
60.351124 1886.830078
90.390709 1909.3573
104.70565 1730.915405
111.009789 1522.443359
113.048744 1572.759521
136.054565 2090.536133
173.609283 1505.6604
END IONS
BEGIN IONS
SCANS=669
PEPMASS=267.13794
CHARGE=1
COLLISION_ENERGY=0.0
50.820137 1751.695068
107.049164 76802.375
108.052513 72302.46875
133.064926 18031.429688
134.068176 25438.695312
148.083847 14508.163086
160.084015 11639.382812
161.086807 8442.230469
END IONS
BEGIN IONS
SCANS=670
PEPMASS=605.31091
CHARGE=1
COLLISION_ENERGY=0.0
64.245399 3258.374512
107.049171 475438.96875
121.06485 49157.070312
133.064835 159948.671875
147.080536 104003.789062
159.080505 107604.046875
173.096207 30513.472656
267.138153 363428.53125
268.141266 7104.734863
285.148438 54422.414062
END IONS
BEGIN IONS
SCANS=671
PEPMASS=336.12305
CHARGE=1
COLLISION_ENERGY=0.0
60.71529 115051.132812
84.02961 150984.265625
84.03228 110167.328125
97.686661 114586.796875
119.531082 122766.757812
123.587334 104194.523438
275.093811 790311.0625
292.097137 9989606.0
304.097015 1916709.5
306.076324 4527068.5
END IONS
BEGIN IONS
SCANS=672
PEPMASS=301.10916
CHARGE=1
COLLISION_ENERGY=0.0
67.054314 2107.368896
91.054214 3677.609375
95.049011 2788.738281
107.049202 7036.086914
119.049095 20964.892578
123.04406 5719.625
147.044037 190051.53125
179.070374 4364.440918
181.049484 300251.5
182.053055 3302.362061
189.054871 1863.50647
221.940063 1729.11145
259.096069 2684.953613
END IONS
BEGIN IONS
SCANS=673
PEPMASS=433.11292
CHARGE=1
COLLISION_ENERGY=0.0
61.168098 529.784668
67.763771 920.590454
67.766273 2400.326172
68.057175 631.648071
68.635231 583.340393
119.049332 1059.796143
150.301422 605.931396
150.632904 545.764648
153.01825 3303.62915
171.028442 584.849365
271.02121 8714.551758
271.029236 5432.613281
271.059967 1155141.0
271.090759 7382.848145
271.098297 8689.911133
272.063477 18850.042969
END IONS
BEGIN IONS
SCANS=674
PEPMASS=887.2005
CHARGE=1
COLLISION_ENERGY=0.0
103.93689 2124.953369
125.710823 2389.628662
138.499268 1827.768433
198.117554 1909.220825
250.01413 1778.384644
255.992279 1781.671265
267.768372 2104.860596
293.043274 7153.779785
326.32373 1815.626099
423.115936 1911.478149
455.095032 239251.515625
456.097595 5921.310547
563.081604 18074.166016
END IONS
BEGIN IONS
SCANS=675
PEPMASS=455.09488
CHARGE=1
COLLISION_ENERGY=0.0
60.463833 1599.751709
60.978172 1950.011841
61.741711 1602.665283
92.961555 1830.247803
142.654648 1641.108765
160.754593 1587.422485
166.114822 1641.463379
166.616882 1599.307861
199.893173 1653.297729
288.454834 1580.049561
293.042847 2057.589844
340.8479 1612.307007
429.444733 2014.813721
END IONS
BEGIN IONS
SCANS=676
PEPMASS=865.21857
CHARGE=1
COLLISION_ENERGY=0.0
145.753723 1733.446411
148.616425 2033.877808
216.297394 1830.040405
259.078522 2193.069824
271.060364 56555.621094
433.113007 7356.145508
613.986206 2044.041138
639.880615 2021.854492
END IONS
BEGIN IONS
SCANS=677
PEPMASS=539.09729
CHARGE=1
COLLISION_ENERGY=0.0
57.199268 1021.405945
59.897297 1813.996582
59.898457 15242.017578
59.900623 61550.855469
60.01194 1727.89209
119.049088 3115.26709
121.028404 18511.335938
134.777344 2738.748779
145.028381 4613.431152
153.018265 16961.972656
163.038864 4913.14209
171.028641 1074.900879
225.054626 1083.12085
241.04921 1541.660767
242.057724 2010.532227
251.03418 2059.321289
269.04422 3803.685791
270.051971 8572.916016
283.060242 26365.898438
307.059814 16531.449219
311.054962 13866.374023
335.054901 57853.003906
347.05481 25122.677734
377.06546 112162.765625
387.086029 31230.433594
403.044739 119892.179688
419.075562 8059.203125
421.055511 20805.279297
453.097076 5751.3125
479.075592 2687.234863
497.086578 39921.527344
END IONS
BEGIN IONS
SCANS=678
PEPMASS=959.521
CHARGE=1
COLLISION_ENERGY=0.0
107.085602 29335.724609
111.044067 18642.724609
119.085587 22031.75
125.096146 33320.824219
129.054672 47370.492188
133.101242 19624.320312
187.148193 38762.117188
189.163818 24973.039062
201.16394 47038.089844
215.179535 22617.703125
219.174408 22943.525391
247.169403 23043.035156
261.18515 14327.547852
273.09726 7047.796387
309.118073 29745.886719
311.237274 5740.661621
327.232574 3260.720459
341.247375 7822.901367
343.263397 5019.152344
389.320648 16893.521484
407.330963 95076.632812
435.325897 53439.570312
453.336426 219571.21875
454.339386 10591.925781
471.347168 15339.375
489.356903 4563.345215
581.381287 2540.611084
599.396423 2327.486328
615.389404 1583.301636
617.405823 1886.921997
635.415771 2222.886475
651.412231 1197.552979
691.464172 840.950439
834.27179 994.391174
END IONS
BEGIN IONS
SCANS=679
PEPMASS=981.50293
CHARGE=1
COLLISION_ENERGY=0.0
109.053101 33833.921875
109.058426 89090.6875
109.169861 8103.63623
118.009064 2377.406982
123.285858 2525.60083
124.182335 2534.256104
185.042175 3657.44873
187.173035 2524.765625
203.052933 3841.59082
245.383423 5214.927734
256.577728 2489.786133
259.078583 3469.14917
289.089478 3829.194092
331.100647 8287.842773
347.094971 41226.980469
349.110809 23817.865234
405.136688 30707.277344
428.028137 2502.979736
447.148315 4112.766602
475.143799 12818.242188
493.15271 835127.5625
494.156128 30566.115234
511.340698 19246.447266
835.444702 7675.944336
END IONS
BEGIN IONS
SCANS=680
PEPMASS=189.07898
CHARGE=0
COLLISION_ENERGY=0.0
50.81424 1964.709473
75.427109 1669.913818
78.489372 1604.136841
84.07225 1807.085449
111.694054 1769.63269
130.058807 3575.7229
130.060638 2735.450439
130.065186 154972.5625
211.7659 1864.619019
212.622314 1826.644043
END IONS
BEGIN IONS
SCANS=681
PEPMASS=190.08626
CHARGE=1
COLLISION_ENERGY=0.0
43.069134 474.858765
43.714657 496.148926
47.291084 540.529419
53.299633 549.310181
70.930626 563.022217
123.952621 543.351074
130.065079 216534.34375
131.068375 3217.824707
END IONS
BEGIN IONS
SCANS=682
PEPMASS=194.08118
CHARGE=1
COLLISION_ENERGY=0.0
58.065147 3281.442627
64.976929 1805.858154
76.039291 257033.59375
76.041313 5048.959961
91.054184 321732.96875
120.080688 4785.381836
135.043777 4204.882812
148.075897 2135.713623
END IONS
BEGIN IONS
SCANS=683
PEPMASS=176.07005
CHARGE=1
COLLISION_ENERGY=0.0
45.292618 1682.464966
56.048809 1753.105713
68.84584 2109.522705
70.217987 1929.311035
91.054237 62602.269531
95.769913 1717.154053
120.080894 17661.257812
125.688469 1639.420288
148.075897 6117.100586
196.116211 1498.852661
197.20871 1710.087646
END IONS
BEGIN IONS
SCANS=684
PEPMASS=409.13699
CHARGE=0
COLLISION_ENERGY=0.0
52.03833 1751.872314
69.705528 1924.733154
73.001762 1740.006348
76.818741 2073.671875
120.044373 2801.811768
142.06517 3418.96875
148.039673 2519.713135
173.337692 1902.31189
190.085358 1851.283813
202.086136 27907.285156
245.107498 4535.021484
283.086945 4758.067383
289.097382 66125.507812
301.097229 41985.03125
305.127899 2826.910645
315.112823 39990.65625
343.107758 2721.945312
349.117706 5963.870605
375.13382 34426.953125
END IONS
BEGIN IONS
SCANS=685
PEPMASS=216.06311
CHARGE=1
COLLISION_ENERGY=0.0
48.666313 418.703491
53.655399 385.151703
87.789345 461.750854
97.882782 404.936646
110.52282 392.064331
112.138954 434.80542
112.748726 546.339355
151.891556 440.026611
183.238495 427.156342
193.494949 452.567444
END IONS
BEGIN IONS
SCANS=686
PEPMASS=387.15506
CHARGE=1
COLLISION_ENERGY=0.0
51.548622 308.441895
66.945435 310.195648
76.03936 839.496521
91.054405 974.143005
194.081009 585.748169
236.629974 374.751953
END IONS
BEGIN IONS
SCANS=687
PEPMASS=232.03705
CHARGE=1
COLLISION_ENERGY=0.0
52.510128 1668.041626
52.744793 2082.7146
56.654701 1716.441895
68.256073 1963.083252
114.403435 1642.4552
114.994118 2027.423462
115.765266 1558.477295
155.513062 1834.658813
181.237488 1722.568359
206.04895 3000.411865
255.493317 1820.010742
END IONS
BEGIN IONS
SCANS=688
PEPMASS=198.05283
CHARGE=0
COLLISION_ENERGY=0.0
53.038639 1113.051392
65.038643 2244.086182
81.033569 2781.138916
109.028351 3580.939697
127.038986 10908.921875
137.023422 3161.671387
140.046814 8735.428711
155.033981 3193.263184
END IONS
BEGIN IONS
SCANS=689
PEPMASS=199.0601
CHARGE=0
COLLISION_ENERGY=0.0
44.880539 1547.526245
52.793819 1775.170288
67.054367 2662.142334
71.719696 1857.906128
74.096474 15567.911133
77.038567 3282.950684
95.049179 28892.908203
105.044762 6381.476074
123.04425 12444.054688
140.04686 102569.75
155.070358 26999.642578
181.049728 5604.560547
END IONS
BEGIN IONS
SCANS=690
PEPMASS=163.03896
CHARGE=1
COLLISION_ENERGY=0.0
40.759335 409.190155
40.760239 497.131226
45.033512 1285.333252
77.038513 2050.445557
79.054207 4962.598145
95.049156 8285.612305
105.044708 7979.431152
133.028397 24293.675781
135.044052 27859.402344
END IONS
BEGIN IONS
SCANS=691
PEPMASS=208.09682
CHARGE=0
COLLISION_ENERGY=0.0
54.618729 1835.253052
76.039299 279937.53125
91.054184 28753.789062
92.896721 2714.242676
103.054184 2728.226074
105.069847 481424.25
133.064789 41151.34375
190.086548 2017.873657
END IONS
BEGIN IONS
SCANS=692
PEPMASS=190.08571
CHARGE=1
COLLISION_ENERGY=0.0
43.069134 474.858765
43.714657 496.148926
47.291084 540.529419
53.299633 549.310181
70.930626 563.022217
123.952621 543.351074
130.065079 216534.34375
131.068375 3217.824707
END IONS
BEGIN IONS
SCANS=693
PEPMASS=230.07877
CHARGE=1
COLLISION_ENERGY=0.0
83.984253 1709.106445
103.117546 1738.457886
108.545723 2115.629639
151.555099 1548.987183
164.528732 1789.087524
246.852753 1671.542358
END IONS
BEGIN IONS
SCANS=694
PEPMASS=415.18637
CHARGE=1
COLLISION_ENERGY=0.0
52.790672 1739.683594
52.925076 1595.363281
62.100296 1726.750732
86.787781 1887.861938
89.461082 1699.392456
95.768448 1937.542725
152.169128 2001.141357
152.967941 1687.245483
254.427429 1821.722778
END IONS
BEGIN IONS
SCANS=695
PEPMASS=246.0527
CHARGE=1
COLLISION_ENERGY=0.0
50.078167 2136.91333
52.039906 1965.115234
56.964951 2663.060059
59.841125 1626.745605
93.035332 1650.955078
116.052399 1756.576904
129.741058 1778.833252
131.153244 1558.924072
190.053314 2422.026611
191.037781 2669.598145
193.894394 1866.971558
202.053925 8660.927734
220.064697 5312.712402
264.055176 8430.708984
END IONS
BEGIN IONS
SCANS=696
PEPMASS=224.06847
CHARGE=0
COLLISION_ENERGY=0.0
65.038536 1280.236084
68.99707 1878.73291
79.054314 1930.827637
91.054245 12035.479492
119.049194 8037.790527
147.044098 8434.262695
156.997543 10711.897461
175.038971 12783.038086
181.049561 14972.220703
207.065323 19272.4375
END IONS
BEGIN IONS
SCANS=697
PEPMASS=225.07574
CHARGE=1
COLLISION_ENERGY=0.0
55.056408 412.136597
57.864662 426.879395
87.383537 439.291473
91.054344 2888.17627
92.057564 4376.423828
119.04921 5887.189941
120.052521 12036.481445
148.04747 15505.744141
175.039169 5214.915039
176.042358 33913.1875
193.045135 8357.944336
207.064972 2747.675049
208.06871 60944.890625
END IONS
BEGIN IONS
SCANS=698
PEPMASS=207.06464
CHARGE=1
COLLISION_ENERGY=0.0
47.191189 2039.097412
52.588753 2247.617432
91.05426 88188.375
119.04921 138892.46875
147.044159 135701.34375
157.039658 16218.849609
175.039078 217716.0
179.07045 13895.000977
END IONS
BEGIN IONS
SCANS=699
PEPMASS=471.12616
CHARGE=1
COLLISION_ENERGY=0.0
59.084545 1762.640869
61.457096 2015.341797
66.246048 1584.564209
82.065842 1879.474121
106.471558 1822.762939
111.111771 1641.853638
124.623352 2132.294189
167.138168 1858.189087
313.905121 1801.98938
END IONS
BEGIN IONS
SCANS=700
PEPMASS=449.14423
CHARGE=1
COLLISION_ENERGY=0.0
72.524734 2063.183594
77.294174 1853.069946
108.926308 1852.472534
110.211929 1987.325073
119.049141 3973.857666
147.0439 4902.63623
165.404984 1772.25708
175.039215 16294.399414
192.042038 3399.143066
207.065155 35729.453125
208.484238 1756.05835
225.075897 4366.413574
341.543732 1745.637207
END IONS
BEGIN IONS
SCANS=701
PEPMASS=274.08414
CHARGE=1
COLLISION_ENERGY=0.0
52.401226 1997.410767
59.296654 1771.290527
67.046463 1907.038086
67.075424 1496.426514
117.717484 1606.679443
130.27272 1782.493408
159.080215 6311.324707
168.416733 1685.074707
174.53273 1593.563477
END IONS
BEGIN IONS
SCANS=702
PEPMASS=275.0914
CHARGE=1
COLLISION_ENERGY=0.0
56.424084 1131.913696
107.039619 7574.205566
107.049103 1122638.875
107.058731 8948.259766
127.039009 13002.296875
149.059616 9860.18457
151.03894 14005.611328
169.049515 177731.890625
180.548691 962.594238
181.049286 2712.763672
257.081024 1417.841064
END IONS
BEGIN IONS
SCANS=703
PEPMASS=302.04266
CHARGE=0
COLLISION_ENERGY=0.0
55.632881 1618.20166
61.711411 1992.065186
71.105652 1882.585327
78.596024 1543.755127
111.007698 3237.616211
137.023407 7476.372559
149.023682 5282.485352
153.018341 17546.523438
165.018021 3962.799316
205.049469 3410.452148
219.028656 2908.506836
229.049271 9926.199219
257.044739 7740.563477
274.043304 55613.300781
284.033203 3965.845459
285.039612 54876.085938
END IONS
BEGIN IONS
SCANS=704
PEPMASS=303.04993
CHARGE=1
COLLISION_ENERGY=0.0
54.133553 1915.473267
58.472431 2075.677002
75.59726 2333.950684
111.007637 8179.887695
137.023438 14335.708008
149.023346 18875.992188
153.018356 26513.431641
163.038834 4762.833984
165.0186 10906.525391
183.029175 5877.226562
229.049469 22284.720703
233.044724 10807.960938
247.060226 6145.790527
257.044464 22070.423828
274.047211 12451.227539
285.03952 8097.562012
320.816803 1912.996826
END IONS
BEGIN IONS
SCANS=705
PEPMASS=332.09174
CHARGE=1
COLLISION_ENERGY=0.0
62.597561 78598.976562
77.718155 85629.875
80.404709 96121.140625
80.888748 100890.59375
97.506599 84291.679688
109.378456 83231.328125
218.096848 106029.992188
244.075638 189558.4375
246.091339 390821.125
274.086639 1377919.75
276.102051 322651.84375
302.08139 971202.25
304.097137 2477455.25
END IONS
BEGIN IONS
SCANS=706
PEPMASS=665.19073
CHARGE=1
COLLISION_ENERGY=0.0
73.908783 3266.160156
73.911629 14767.848633
76.489914 2048.682373
78.228775 1936.530762
153.281082 2169.045166
255.09433 2043.51062
274.087097 4094.628906
302.081451 5913.85498
304.097229 18393.191406
317.068573 11115.082031
318.076233 56048.867188
332.091827 577601.625
333.096344 17979.556641
605.134155 2608.122314
635.183594 10170.293945
END IONS
BEGIN IONS
SCANS=707
PEPMASS=373.12817
CHARGE=1
COLLISION_ENERGY=0.0
63.23719 3430.16333
68.624603 3268.741699
85.768753 5597.751953
85.772156 7386.018066
93.284103 6597.250977
133.065231 8034.033691
135.044296 18861.630859
152.047363 3999.938721
183.028976 26224.554688
193.013229 6483.228516
211.023697 65375.164062
229.034668 8499.016602
271.060242 44974.898438
297.075775 226309.75
300.062836 111964.03125
325.070709 226011.8125
328.057861 158266.46875
343.081085 3408451.25
END IONS
BEGIN IONS
SCANS=708
PEPMASS=355.11707
CHARGE=1
COLLISION_ENERGY=0.0
70.102402 1781.415039
73.046844 2412.463623
85.70105 1993.422607
97.845451 1799.561646
101.758377 1775.658569
106.395775 2073.302734
132.692902 1578.918457
186.887436 1652.307129
201.807007 1933.010132
238.231232 1849.093872
299.032501 2295.349609
299.054993 109315.625
299.07666 3762.026855
337.980713 1834.919678
END IONS
BEGIN IONS
SCANS=709
PEPMASS=767.23102
CHARGE=1
COLLISION_ENERGY=0.0
82.722603 4570.40332
98.775955 7094.577637
98.779541 9104.141602
106.815346 4632.406738
155.920502 5630.890137
217.916367 5069.279785
365.063141 1872995.125
366.066986 57822.015625
380.086761 596987.0625
395.110016 5395619.0
395.178467 35849.902344
396.113556 147595.15625
436.138245 25169.109375
END IONS
BEGIN IONS
SCANS=710
PEPMASS=395.11011
CHARGE=1
COLLISION_ENERGY=0.0
57.885456 2337.402588
68.548569 2945.111328
75.616623 2325.707031
98.779358 2801.595703
101.226776 2230.980713
109.8367 2161.234375
128.7939 2330.940918
195.494827 2137.823975
331.177063 2729.468506
365.063232 532610.375
366.067627 11520.408203
END IONS
BEGIN IONS
SCANS=711
PEPMASS=337.10703
CHARGE=1
COLLISION_ENERGY=0.0
53.014912 1884.706055
55.668404 1871.939087
62.075996 2006.295898
63.248615 1816.377441
74.269516 1787.372559
90.390465 1819.724243
112.858353 1716.115967
132.091965 1862.989746
145.498718 1664.576904
193.137787 1839.347534
202.308807 1824.622681
END IONS
BEGIN IONS
SCANS=712
PEPMASS=411.08408
CHARGE=1
COLLISION_ENERGY=0.0
53.506245 1793.745728
54.498898 1882.896729
60.540718 1865.761353
64.45993 1774.317017
67.513832 1808.215942
111.780502 2078.262451
161.394653 1807.788574
228.149124 2079.152588
251.292801 1867.449829
END IONS
BEGIN IONS
SCANS=713
PEPMASS=783.20496
CHARGE=1
COLLISION_ENERGY=0.0
106.211502 1761.727905
113.037971 1974.837402
127.250977 2026.891724
146.131897 1850.28833
190.005753 1788.195679
198.613922 1958.536743
267.504425 1868.592285
346.882599 1834.217529
363.845306 1879.654053
411.08432 61093.910156
479.361969 2334.611572
616.478149 1817.417725
END IONS
BEGIN IONS
SCANS=714
PEPMASS=436.13693
CHARGE=0
COLLISION_ENERGY=0.0
69.515785 1613.851318
100.170624 1973.906616
113.084152 1750.681763
127.520988 1806.891968
132.589111 1704.594604
146.629242 1687.25293
186.37413 1776.995117
281.752686 1731.162354
305.438995 1891.484253
END IONS
BEGIN IONS
SCANS=715
PEPMASS=437.14423
CHARGE=1
COLLISION_ENERGY=0.0
51.216938 1916.198242
55.796803 1705.60144
58.778427 2370.98584
73.531464 2053.929688
85.028519 4481.994141
107.049171 79699.375
131.049179 4440.895996
149.059555 10801.040039
151.038986 4274.19043
169.049805 8085.575684
193.049744 4730.18457
211.060181 4223.171387
235.060425 4931.872559
247.06134 2992.864014
275.091614 15016.480469
287.091949 4792.754395
299.090454 4174.951172
317.101501 9608.652344
341.102142 8282.445312
353.102112 5446.562988
365.103241 3616.160645
383.112183 4522.956543
401.124146 2508.169434
END IONS
BEGIN IONS
SCANS=716
PEPMASS=459.12616
CHARGE=1
COLLISION_ENERGY=0.0
51.014816 10077.445312
53.209778 1625.392944
62.343166 1829.356445
91.61132 1792.87561
103.009888 2193.895264
114.526161 1666.251953
131.072357 1719.496826
136.94487 1835.766479
167.011642 1978.685791
180.723785 1701.862671
185.042114 4718.657227
188.343811 1610.229736
203.624191 1602.067871
211.287704 1829.952759
277.190796 2089.812012
297.073853 18368.396484
311.072968 2603.476562
399.146057 1670.389771
400.306641 2118.908203
END IONS
BEGIN IONS
SCANS=717
PEPMASS=475.1001
CHARGE=1
COLLISION_ENERGY=0.0
60.772034 1608.199585
91.87117 1726.067993
98.183632 1798.690918
153.926895 2003.649902
176.257492 1667.675537
198.11763 1799.896484
201.387405 2003.533447
238.896103 1944.130005
313.038239 2419.764893
331.048798 2212.108643
END IONS
BEGIN IONS
SCANS=718
PEPMASS=446.12131
CHARGE=0
COLLISION_ENERGY=0.0
63.882477 1886.266602
67.756798 2058.869141
70.41349 1916.082153
71.270195 4000.168701
75.274445 1972.577515
85.028259 2440.623291
125.452209 2057.310547
129.595139 2090.713379
134.03624 3350.168701
137.023315 16358.65918
197.059372 4202.921387
213.054764 5035.320801
214.062805 7487.152832
225.05481 43406.875
229.085968 10098.556641
253.049728 48780.207031
270.052368 169605.390625
284.068085 25964.705078
285.034119 15555.013672
285.075714 1964344.0
285.116821 12914.150391
END IONS
BEGIN IONS
SCANS=719
PEPMASS=447.12857
CHARGE=1
COLLISION_ENERGY=0.0
52.456924 2021.303833
69.262718 1799.420654
69.635124 1912.400635
71.094604 1794.82019
71.267914 2334.405273
71.270012 3921.562256
134.036301 3199.801758
137.023178 15616.245117
144.50708 1970.006836
181.064819 2549.859131
184.070465 2004.860474
214.062576 8555.453125
225.054703 29077.339844
229.085815 9681.868164
253.049515 44641.804688
270.052338 145756.765625
285.034454 10470.255859
285.075684 1812104.375
285.117432 14480.290039
286.079315 49105.453125
END IONS
BEGIN IONS
SCANS=720
PEPMASS=429.11746
CHARGE=1
COLLISION_ENERGY=0.0
51.05508 2427.172852
55.054268 1865.868652
71.049141 2804.669922
80.328629 1925.120239
83.04908 16299.844727
101.059601 2846.829346
133.028946 3359.240723
149.023254 23232.693359
163.032166 1873.769287
163.038864 130206.8125
163.051605 2325.394775
170.290756 2064.491455
249.075562 5143.137695
281.101929 21819.507812
359.028381 2528.256592
394.031403 1743.594238
400.981201 1699.434448
454.706573 1903.432129
END IONS
BEGIN IONS
SCANS=721
PEPMASS=915.23181
CHARGE=1
COLLISION_ENERGY=0.0
117.275742 854.030151
117.280197 1517.086792
199.338531 624.159668
201.105179 615.356384
307.01239 1917.825806
307.057892 236281.5625
308.061707 4554.150879
348.592316 738.150269
357.041779 789.632446
469.023468 3983.764648
469.041626 3411.582275
469.110565 551941.25
469.198181 3877.750977
470.113922 19291.580078
510.137512 3519.097412
524.746521 668.611694
527.151611 4703.317871
747.202026 1073.339478
805.076599 713.189392
END IONS
BEGIN IONS
SCANS=722
PEPMASS=469.1105
CHARGE=1
COLLISION_ENERGY=0.0
52.122547 3576.780762
52.124229 9396.6875
52.535683 2198.041992
55.148571 1879.122925
78.658051 1985.97937
83.527733 1926.285034
165.341385 1790.114258
307.057831 218269.5625
307.075806 3447.48291
308.06134 4405.861328
311.447693 1679.316772
END IONS
BEGIN IONS
SCANS=723
PEPMASS=893.24988
CHARGE=1
COLLISION_ENERGY=0.0
126.772263 1819.038818
143.304413 2361.439209
285.075989 39006.648438
309.373718 2047.31311
351.991608 1961.421387
447.127777 4451.026855
473.002838 2145.719482
493.135742 1962.411865
715.849243 1928.991943
733.912537 1813.723633
END IONS
BEGIN IONS
SCANS=724
PEPMASS=485.08444
CHARGE=1
COLLISION_ENERGY=0.0
65.51976 1707.301392
70.919731 1588.435303
77.915047 1661.547485
97.533684 1974.756958
181.613846 2160.966553
202.146667 1756.404785
205.975006 1858.388428
END IONS
BEGIN IONS
SCANS=725
PEPMASS=931.20575
CHARGE=1
COLLISION_ENERGY=0.0
111.594131 1735.255981
114.082352 1697.40332
114.946526 2195.533936
307.058044 3251.494385
349.888062 2360.730469
363.415527 1910.094116
466.821106 2016.425781
469.111359 5518.472168
485.085815 21461.291016
587.550903 1897.073364
608.042603 2177.50415
END IONS
BEGIN IONS
SCANS=726
PEPMASS=268.07355
CHARGE=0
COLLISION_ENERGY=0.0
67.269028 4272.47168
67.271461 8478.501953
77.275879 2302.074463
107.049194 33462.058594
118.041412 61363.867188
133.064972 10620.735352
136.015594 15520.068359
137.023575 23972.431641
154.026062 20446.019531
197.05983 20859.457031
198.067551 13867.328125
213.091125 181633.453125
226.062622 78561.171875
237.054764 126932.820312
END IONS
BEGIN IONS
SCANS=727
PEPMASS=269.08084
CHARGE=1
COLLISION_ENERGY=0.0
66.565361 37916.179688
83.759529 41047.941406
88.558861 40545.945312
107.049171 130689.421875
118.041557 187231.390625
136.015823 99175.554688
143.462906 41765.894531
154.026718 72448.570312
197.059982 48417.726562
213.091339 598132.125
226.062897 247718.40625
237.054749 378153.375
END IONS
BEGIN IONS
SCANS=728
PEPMASS=559.13635
CHARGE=1
COLLISION_ENERGY=0.0
86.090942 2001.291748
99.865517 1753.464233
196.656677 2197.926758
291.046448 1913.072021
291.062927 157939.375
292.065857 2142.58252
END IONS
BEGIN IONS
SCANS=729
PEPMASS=291.06277
CHARGE=1
COLLISION_ENERGY=0.0
62.323711 1370.998779
84.083023 1066.157227
96.43013 1332.992065
167.792557 1193.423462
199.922745 1119.018188
211.384155 1228.213257
223.906326 1428.500977
259.752655 1583.447998
267.899628 1295.259155
END IONS
BEGIN IONS
SCANS=730
PEPMASS=307.03671
CHARGE=1
COLLISION_ENERGY=0.0
51.059902 1692.313965
75.901344 1736.26355
82.168594 1872.758789
83.298782 1682.698364
85.33889 1862.63562
89.010162 1659.619019
142.919876 1713.737549
171.151733 1595.026367
180.388397 1970.55957
214.097183 1660.596313
242.472244 1886.811523
END IONS
BEGIN IONS
SCANS=731
PEPMASS=291.0863
CHARGE=1
COLLISION_ENERGY=0.0
54.318104 1955.811523
55.017895 2640.67041
68.99736 2915.70752
95.049141 9263.6875
123.044083 274361.875
139.038971 585215.375
147.044113 102509.835938
161.059708 27148.240234
165.054657 93691.125
179.070404 17558.412109
207.06517 56457.292969
249.075928 8198.607422
273.075195 8918.099609
END IONS
BEGIN IONS
SCANS=732
PEPMASS=255.06517
CHARGE=1
COLLISION_ENERGY=0.0
53.964111 1594.369751
129.069687 2235.835693
137.023331 19618.392578
145.028229 2960.982178
153.069794 2855.276855
171.080673 3793.01709
181.064758 4578.129883
199.07547 37407.394531
227.070435 19859.271484
237.054764 6746.522949
END IONS
BEGIN IONS
SCANS=733
PEPMASS=413.32938
CHARGE=0
COLLISION_ENERGY=0.0
70.06517 314561.09375
114.09137 186709.765625
121.101204 176188.96875
126.127762 233887.828125
147.116898 214695.921875
157.101242 383906.28125
159.116882 244409.328125
175.111832 165841.5625
197.132751 77246.523438
211.148254 89305.515625
253.195251 898229.25
271.205872 478388.21875
396.326263 1291262.0
END IONS
BEGIN IONS
SCANS=734
PEPMASS=414.33667
CHARGE=1
COLLISION_ENERGY=0.0
70.065186 504117.09375
107.085548 258895.421875
109.101135 269260.03125
121.101219 339095.03125
126.127922 416785.65625
147.117065 380908.5625
157.101303 680962.375
159.11705 402383.46875
175.111511 310907.5
197.133041 119091.5
211.148148 200297.125
253.195435 1698034.875
271.205872 1078319.625
396.326355 2257884.75
396.359406 62448.742188
END IONS
BEGIN IONS
SCANS=735
PEPMASS=396.32553
CHARGE=1
COLLISION_ENERGY=0.0
67.054268 4901.443359
70.065132 12492.888672
81.069855 7399.084961
109.101181 26168.705078
126.127815 7652.563477
133.101196 16632.126953
147.116867 24809.923828
157.101212 30224.890625
211.147812 930.070007
213.163589 1722.874756
225.16333 867.516602
253.195206 26842.638672
262.015167 532.529175
312.044891 517.200012
378.315521 46066.742188
END IONS
BEGIN IONS
SCANS=736
PEPMASS=446.12131
CHARGE=1
COLLISION_ENERGY=0.0
51.434868 1772.78418
54.947651 1676.811768
71.018227 1930.261719
74.452995 1856.780396
89.897438 1997.959229
123.04393 15577.198242
134.036285 51360.964844
147.044189 6464.513184
151.038956 42328.238281
162.031265 34250.109375
175.039108 15417.195312
215.070496 4044.739746
226.0625 4734.310547
241.049973 4728.349121
267.065369 38479.144531
283.060303 37107.65625
284.067993 603761.625
284.108917 4043.862305
285.074036 17913.078125
353.40683 1940.197388
END IONS
BEGIN IONS
SCANS=737
PEPMASS=447.12857
CHARGE=1
COLLISION_ENERGY=0.0
83.944702 390.503876
91.600586 391.279236
123.044075 21999.306641
124.047447 9021.439453
151.039001 25187.699219
152.042343 12983.527344
153.043854 5960.57959
175.038879 3735.286621
176.042404 2514.443115
256.068756 715.585754
257.071686 843.26001
284.067108 1296.176758
285.075104 9940.648438
286.078857 8814.029297
287.08139 16175.463867
329.093353 623.077698
352.755096 387.556793
END IONS
BEGIN IONS
SCANS=738
PEPMASS=915.23181
CHARGE=1
COLLISION_ENERGY=0.0
100.18631 1825.749512
103.250969 1858.399048
104.399353 2144.97998
150.972031 1950.016846
152.743332 2237.583252
182.433487 1816.421875
193.375824 1843.904907
225.411789 1876.300049
225.431946 1946.920166
391.208038 2064.17041
435.217377 2032.670898
453.060303 1851.064697
469.023132 5434.313477
469.110596 699433.875
470.114227 21367.412109
510.062988 2022.205688
870.834473 1911.537598
END IONS
BEGIN IONS
SCANS=739
PEPMASS=469.1105
CHARGE=1
COLLISION_ENERGY=0.0
52.122444 3289.220215
52.124184 14701.139648
62.439857 683.603516
83.027382 697.742859
88.063629 723.414429
117.279938 706.049133
154.691498 812.199219
158.331711 781.193665
173.919373 747.999573
185.042145 983.840759
197.443588 604.786072
352.754395 689.401489
376.491669 629.602234
403.310944 658.987183
END IONS
BEGIN IONS
SCANS=740
PEPMASS=485.08444
CHARGE=1
COLLISION_ENERGY=0.0
64.191269 1865.655396
67.57045 2019.242432
74.274353 2033.202148
86.532501 1909.526367
104.834503 2149.052246
117.027542 1873.493042
444.107727 1882.544312
503.898682 1654.91626
END IONS
BEGIN IONS
SCANS=741
PEPMASS=515.22754
CHARGE=1
COLLISION_ENERGY=0.0
57.541817 1569.653564
59.010406 1843.976562
64.126106 1736.097656
64.52404 2194.652832
64.607277 1833.68335
95.01281 2124.409668
112.732788 1739.151855
119.070122 1694.515747
161.05983 5644.973145
165.09375 2246.092773
185.400848 1880.043335
187.074814 2152.029297
194.112808 2101.822021
235.001465 1768.484985
310.103302 1908.369995
331.271545 1733.169434
357.5979 1886.37854
366.866547 1754.77063
433.883453 1890.108398
END IONS
BEGIN IONS
SCANS=742
PEPMASS=497.21643
CHARGE=1
COLLISION_ENERGY=0.0
55.951523 1809.534058
64.297836 1675.070312
69.983902 1884.664429
75.16127 1772.057373
173.096481 1789.557251
255.138718 1735.458862
263.400604 1687.380615
END IONS
BEGIN IONS
SCANS=743
PEPMASS=537.20947
CHARGE=1
COLLISION_ENERGY=0.0
58.531048 490.229004
59.688808 1309.761475
59.690914 6409.720703
73.046898 458.768829
91.057579 442.240387
101.460243 436.723938
163.841705 338.061218
167.055161 943.762329
198.422821 366.472107
204.641754 356.352631
208.636032 418.387115
212.350479 390.518005
265.026062 392.795746
281.050842 995.839417
282.051514 883.367065
282.279388 866.68042
299.061523 2083.121338
300.061584 1210.107056
335.128479 356.569275
345.97699 570.889893
414.480286 409.342041
415.188995 481.777222
416.035889 614.531738
433.19873 3498.971436
477.189117 2280.019043
493.219269 4450.032227
504.109985 704.35553
END IONS
BEGIN IONS
SCANS=744
PEPMASS=553.18341
CHARGE=1
COLLISION_ENERGY=0.0
62.041901 2190.304199
67.564117 1569.75293
74.687668 1669.713867
83.015968 1702.212036
85.138298 1957.013184
103.995918 2102.400635
127.473351 1857.436157
531.310547 1830.577881
END IONS
BEGIN IONS
SCANS=745
PEPMASS=559.32654
CHARGE=1
COLLISION_ENERGY=0.0
67.054253 22858.175781
95.049187 35716.53125
97.064812 28746.972656
111.080444 32567.621094
139.075317 18418.800781
159.116821 16053.870117
161.096085 21432.884766
171.116837 15348.108398
189.127518 21217.849609
265.19516 7913.74707
283.206604 6780.187988
307.205841 9275.194336
315.196533 5985.0625
325.216187 12397.925781
351.23172 5186.150879
369.206787 5717.539551
387.217407 8214.357422
403.263794 6020.061523
421.273865 22439.183594
439.284637 23055.826172
445.272919 10613.058594
463.284546 85525.789062
481.294891 197591.46875
499.305878 28490.154297
520.512573 2408.836914
538.084351 1953.789917
END IONS
BEGIN IONS
SCANS=746
PEPMASS=581.30847
CHARGE=1
COLLISION_ENERGY=0.0
64.545036 4507.459961
64.58857 9462.085938
64.590866 52331.542969
65.421387 4492.019531
85.435287 4903.873047
110.190971 4919.8125
166.840378 3846.743652
355.187683 14087.854492
390.237579 4389.662598
496.348511 4488.32959
521.287354 1235297.125
521.388672 6651.615234
522.291626 57112.167969
562.31311 43665.3125
END IONS
BEGIN IONS
SCANS=747
PEPMASS=597.28241
CHARGE=1
COLLISION_ENERGY=0.0
66.365707 3931.214844
75.66761 1717.50647
79.651634 1698.556519
86.682121 1851.547852
273.850098 1846.22937
END IONS
BEGIN IONS
SCANS=748
PEPMASS=245.06317
CHARGE=1
COLLISION_ENERGY=0.0
63.22963 1843.673706
93.238762 1818.225586
132.516174 1722.999268
153.124939 1660.020996
163.000259 7725.701172
177.377686 1963.341797
181.010605 10327.550781
199.021225 38319.640625
215.71347 1977.144043
END IONS
BEGIN IONS
SCANS=749
PEPMASS=259.07883
CHARGE=1
COLLISION_ENERGY=0.0
54.17672 2464.894531
59.507423 1646.376099
61.571533 1662.87854
66.120293 1823.212769
80.042702 1998.152222
97.550873 1797.097168
139.263229 1700.01001
144.853546 1693.384644
163.000046 8289.775391
181.011078 8078.979004
199.021317 42795.671875
199.031937 3032.725342
END IONS
BEGIN IONS
SCANS=750
PEPMASS=270.11832
CHARGE=1
COLLISION_ENERGY=0.0
59.047325 13842.081055
59.049183 257063.359375
85.028404 47782.78125
95.012733 30322.691406
103.03907 22458.619141
113.023376 17968.691406
141.011185 16537.433594
141.018265 519948.34375
159.028793 164419.5
177.03949 12060.162109
199.059509 6473.958008
235.081604 66284.070312
240.86058 7541.522461
END IONS
BEGIN IONS
SCANS=751
PEPMASS=286.09213
CHARGE=1
COLLISION_ENERGY=0.0
73.028374 144238.15625
85.028404 390811.0
110.060028 3668181.25
113.023331 250322.609375
134.060028 647711.5625
141.018265 168045.671875
152.070572 260088.140625
175.06279 250214.453125
232.06102 90879.164062
250.071228 245132.953125
268.081665 263132.125
END IONS
BEGIN IONS
SCANS=752
PEPMASS=300.07138
CHARGE=1
COLLISION_ENERGY=0.0
54.534843 6041.520996
80.049561 9027.719727
124.0242 7916.831543
124.039314 2417587.5
125.042969 10813.71582
145.628128 6194.838867
165.197586 6476.687012
174.51561 5633.507812
258.996613 5364.644531
END IONS
BEGIN IONS
SCANS=753
PEPMASS=302.12344
CHARGE=1
COLLISION_ENERGY=0.0
71.012718 668.121521
85.028503 3733.304932
109.064873 3612.411621
131.034088 1559.672974
133.065063 1446.661011
141.018295 7577.992676
159.028824 2186.651123
175.075775 1179.197632
185.059677 713.473572
211.972488 676.844482
213.054871 957.081787
231.065262 673.655762
249.076248 523.137268
END IONS
BEGIN IONS
SCANS=754
PEPMASS=310.09213
CHARGE=1
COLLISION_ENERGY=0.0
61.028534 3988.726807
73.028397 14070.970703
85.028412 20517.548828
130.06517 16087.297852
134.060089 103571.8125
146.06012 83152.117188
158.06012 69448.46875
176.070663 33861.222656
199.062958 40663.328125
200.070755 15721.566406
228.065933 11268.768555
230.081177 20686.714844
274.071228 35195.113281
292.081818 23461.251953
END IONS
BEGIN IONS
SCANS=755
PEPMASS=310.09213
CHARGE=1
COLLISION_ENERGY=0.0
51.261204 1754.988281
73.028503 2145.667236
85.02858 4656.779297
106.065376 2218.89624
113.023384 5231.593262
132.044235 3805.73584
134.06015 61150.523438
146.06015 5409.875
158.060104 5258.462402
176.070267 2687.192139
186.055099 2710.509277
212.070587 2412.927979
228.064758 3048.88208
256.060364 3493.457275
274.071045 2548.651855
292.081635 5732.710449
END IONS
BEGIN IONS
SCANS=756
PEPMASS=316.10266
CHARGE=1
COLLISION_ENERGY=0.0
50.450027 324.390137
73.028481 436.916382
79.054314 1029.908203
85.028343 1715.01355
105.033554 1782.029541
123.044052 10222.991211
141.018127 4789.099609
159.028961 1112.569946
194.065689 398.456787
211.097473 335.04248
END IONS
BEGIN IONS
SCANS=757
PEPMASS=321.09689
CHARGE=0
COLLISION_ENERGY=0.0
61.028469 2587.651855
61.953732 2101.9104
73.028381 2421.200195
85.028534 6444.65625
113.02356 2655.585693
141.070099 6751.306641
145.065048 11314.042969
157.065155 6247.66748
169.065033 24460.529297
181.065201 5014.964355
210.068176 9488.771484
221.060165 4865.07666
239.070816 4857.004883
249.054947 6295.53125
267.064941 2512.697266
285.075287 5147.231445
297.858612 2237.831787
END IONS
BEGIN IONS
SCANS=758
PEPMASS=328.10269
CHARGE=1
COLLISION_ENERGY=0.0
71.012794 33610.796875
73.028412 73699.007812
85.028481 84516.507812
110.06012 194791.390625
113.023598 62325.445312
141.018387 92798.757812
152.070709 1812790.125
159.028778 24845.826172
176.070953 19479.179688
194.081451 17166.044922
263.19281 10425.267578
END IONS
BEGIN IONS
SCANS=759
PEPMASS=330.11835
CHARGE=1
COLLISION_ENERGY=0.0
71.012787 14998.813477
73.028419 20346.251953
85.028435 60152.113281
91.054207 51998.253906
113.023277 52081.710938
119.049171 53905.003906
137.059769 1713673.125
141.018387 34123.320312
154.086349 329774.9375
159.02858 24358.560547
313.091766 69178.34375
END IONS
BEGIN IONS
SCANS=760
PEPMASS=330.11835
CHARGE=1
COLLISION_ENERGY=0.0
57.028748 52392.722656
71.01281 101213.859375
73.028404 93508.265625
85.028435 373922.9375
91.054276 828985.125
113.023254 308511.40625
119.049217 738366.6875
137.059814 25163380.0
138.063019 169697.796875
154.086426 2556263.75
192.873108 47102.910156
304.269287 57764.566406
312.1073 60165.132812
313.092957 52481.308594
END IONS
BEGIN IONS
SCANS=761
PEPMASS=332.13379
CHARGE=1
COLLISION_ENERGY=0.0
52.033894 11970.121094
73.028503 33679.554688
85.028503 99543.664062
95.013023 30240.269531
113.023338 65893.445312
121.064896 929356.9375
141.018356 410263.6875
156.102081 66588.976562
159.028793 79761.734375
194.065842 66050.859375
199.021881 21752.503906
217.086136 27391.390625
261.076324 55888.160156
279.086426 43633.660156
313.478363 11146.161133
END IONS
BEGIN IONS
SCANS=762
PEPMASS=337.05301
CHARGE=1
COLLISION_ENERGY=0.0
62.816269 1656.118896
66.613495 1789.323608
105.183723 2299.186279
115.872078 1725.926758
122.938034 1570.932007
123.722771 1831.564087
161.021133 20522.644531
162.857101 1706.603394
181.010895 5361.496582
199.02124 27137.621094
236.313965 1664.372192
END IONS
BEGIN IONS
SCANS=763
PEPMASS=339.07104
CHARGE=1
COLLISION_ENERGY=0.0
51.745003 1821.424561
53.112411 1856.515503
63.0937 1923.84729
65.61554 1969.344604
84.736038 2019.592041
91.054131 2654.803955
107.049118 6078.438965
119.049431 8043.264648
138.30368 1818.973389
163.039001 460977.8125
183.485138 1510.763062
239.588013 1792.485596
281.107788 2010.140381
296.13913 1777.460327
END IONS
BEGIN IONS
SCANS=764
PEPMASS=339.15506
CHARGE=1
COLLISION_ENERGY=0.0
73.028465 47269.296875
80.0495 87897.4375
84.080795 200623.15625
85.028381 77790.234375
106.06514 185299.984375
130.065262 86040.34375
132.080795 343549.71875
163.105148 27841.234375
163.123016 3840086.25
237.27417 7099.119141
248.401077 6917.044434
271.892303 7019.811035
END IONS
BEGIN IONS
SCANS=765
PEPMASS=344.17035
CHARGE=1
COLLISION_ENERGY=0.0
56.319759 833.655945
73.028732 1251.071655
85.028419 3371.043457
95.012733 1323.783813
109.064827 24510.193359
141.018234 11095.47168
151.111801 28932.316406
159.028839 2152.707275
163.111816 2218.11792
194.066025 2476.91333
225.459396 789.464905
236.395996 797.638855
291.122955 1740.185913
END IONS
BEGIN IONS
SCANS=766
PEPMASS=348.08255
CHARGE=1
COLLISION_ENERGY=0.0
58.908966 1687.156982
64.209641 1742.852295
67.906242 1674.723877
71.172951 1747.014648
73.586411 1924.885376
111.044083 4876.138672
124.290421 1891.867554
137.023315 10569.745117
141.018158 3141.371094
155.033936 26988.132812
165.42572 2046.754639
297.216034 1763.906494
313.054596 1974.560913
END IONS
BEGIN IONS
SCANS=767
PEPMASS=348.09256
CHARGE=1
COLLISION_ENERGY=0.0
52.192169 1705.955566
59.971951 1779.719971
63.458469 1608.864136
79.259003 1621.627563
111.044159 4029.60376
137.023514 2523.707031
141.018661 5775.007324
152.239716 1820.860229
155.033966 19983.044922
175.347382 1900.349854
223.828125 2054.240723
302.844421 1877.560303
END IONS
BEGIN IONS
SCANS=768
PEPMASS=348.12875
CHARGE=1
COLLISION_ENERGY=0.0
73.028587 16778.023438
85.028442 72780.359375
91.054306 22504.552734
97.028717 22564.837891
113.0233 45490.949219
137.059769 975766.8125
141.01828 138971.53125
155.070374 60848.117188
159.028748 40000.804688
179.070358 33076.253906
194.066238 30201.238281
203.070862 18099.59375
220.073227 16492.515625
233.08078 16773.353516
259.060181 14257.912109
277.07132 36098.78125
295.081177 63780.738281
372.197845 8207.486328
END IONS
BEGIN IONS
SCANS=769
PEPMASS=348.12891
CHARGE=1
COLLISION_ENERGY=0.0
85.028397 5104.36377
91.054306 3710.710205
119.049454 3098.435791
137.059784 113269.585938
141.01828 14510.163086
155.070297 4763.915527
179.070358 2843.252197
194.066101 2163.67334
203.070145 2106.757568
220.073212 2644.436768
231.06514 2311.788818
259.059631 2909.349609
277.070679 3673.887451
295.081116 6992.451172
306.016083 841.069458
313.093475 678.869019
END IONS
BEGIN IONS
SCANS=770
PEPMASS=353.0867
CHARGE=1
COLLISION_ENERGY=0.0
51.201881 3843.551514
78.204361 4304.237305
102.563637 4929.510254
105.070007 30663.773438
105.639519 4119.97168
121.064972 10384.995117
177.034515 18158.603516
177.054718 2545046.25
177.070892 13333.147461
177.074982 15782.357422
177.081024 7554.977539
178.057922 28705.365234
236.090302 3789.978271
265.870636 3859.225098
380.066925 4058.799561
END IONS
BEGIN IONS
SCANS=771
PEPMASS=353.13425
CHARGE=1
COLLISION_ENERGY=0.0
71.012772 71432.359375
73.028481 81756.75
80.049461 95585.679688
85.028412 264306.0625
113.023521 189169.921875
118.065269 95412.992188
131.034103 62723.488281
146.059937 229172.125
159.028503 50558.417969
177.102249 11299199.0
178.105606 44882.636719
195.554489 27779.267578
196.528519 32651.017578
250.478027 33376.875
264.478333 30149.451172
END IONS
BEGIN IONS
SCANS=772
PEPMASS=353.13434
CHARGE=1
COLLISION_ENERGY=0.0
58.028778 1466112.875
73.028442 1068716.625
80.049492 6443236.5
85.028412 1316718.875
98.060051 1790811.5
118.065163 4255261.5
146.060074 3381360.75
177.10228 7766007.5
180.603882 61320.257812
181.120209 56025.621094
237.309418 72522.851562
246.65686 58801.777344
309.435974 59818.734375
END IONS
BEGIN IONS
SCANS=773
PEPMASS=353.13434
CHARGE=1
COLLISION_ENERGY=0.0
67.04174 187116.59375
115.054298 1304581.375
117.057373 845151.0625
132.080902 1865959.625
133.064774 394203.4375
142.065369 413509.78125
160.07579 12276868.0
208.690521 37816.144531
END IONS
BEGIN IONS
SCANS=774
PEPMASS=354.11835
CHARGE=1
COLLISION_ENERGY=0.0
61.028454 5125.851074
73.028488 5795.14209
85.028534 9963.302734
95.012787 5237.911133
113.023445 8539.400391
141.018311 20940.111328
160.075775 285032.6875
174.091431 69873.671875
178.086395 105460.84375
184.075745 46909.535156
202.08638 127745.554688
220.097046 82608.0625
243.089157 60134.542969
256.096741 19579.576172
290.101837 14430.195312
300.086823 20175.121094
318.097473 92944.320312
336.108093 137113.28125
END IONS
BEGIN IONS
SCANS=775
PEPMASS=357.08163
CHARGE=1
COLLISION_ENERGY=0.0
52.037914 1983.555298
57.507347 2190.738281
73.02858 4564.803223
85.028526 12508.496094
89.038582 2454.376221
113.023384 6792.555176
135.044067 5296.905762
141.018448 7679.754883
145.028305 8324.658203
163.039032 135928.09375
181.049652 36433.460938
247.467972 2085.655762
259.879089 1701.237305
279.245026 1787.408813
287.022247 1951.230103
307.605865 1592.368652
END IONS
BEGIN IONS
SCANS=776
PEPMASS=359.09726
CHARGE=1
COLLISION_ENERGY=0.0
56.230194 2017.359497
62.429256 1948.341919
72.117592 1939.029053
78.208115 1989.368164
99.007812 2581.618408
123.044113 2018.605103
147.04422 15040.646484
161.060028 5843.546387
177.054749 10809.661133
189.054611 24474.003906
195.065491 8674.75
207.065048 26562.800781
248.068039 6702.179688
261.076019 11145.742188
287.054932 5054.094727
305.065918 7468.705566
323.076752 3387.411621
END IONS
BEGIN IONS
SCANS=777
PEPMASS=364.13904
CHARGE=1
COLLISION_ENERGY=0.0
73.028511 12335.4375
85.028442 45054.027344
95.012856 11965.958984
113.023392 22967.826172
141.018311 81003.757812
153.070007 22526.560547
159.028793 14696.356445
171.080505 282731.59375
183.080612 12812.863281
194.065887 19529.683594
195.080795 11601.703125
237.091248 9376.398438
247.07663 7446.195312
265.085968 4114.104492
275.072205 3966.684326
293.080414 4195.871094
311.0914 5995.749023
END IONS
BEGIN IONS
SCANS=778
PEPMASS=369.12924
CHARGE=1
COLLISION_ENERGY=0.0
42.03389 10325.961914
59.940502 174765.390625
100.966988 332217.4375
116.961937 99241.789062
117.96978 92412.0625
118.977577 215811.28125
122.019264 32031.548828
134.972519 65932.554688
END IONS
BEGIN IONS
SCANS=779
PEPMASS=369.12924
CHARGE=1
COLLISION_ENERGY=0.0
80.0495 677694.0
91.05426 1055870.875
95.01281 753901.0625
117.057404 644767.0
118.065193 3792110.25
134.060074 972494.6875
147.091827 613075.625
175.0867 1687198.375
193.097351 879783.9375
END IONS
BEGIN IONS
SCANS=780
PEPMASS=371.09726
CHARGE=1
COLLISION_ENERGY=0.0
58.305393 2058.424561
66.625183 1749.217651
74.004532 1773.673706
76.868721 1679.951294
89.039024 2150.369629
121.580879 1887.667236
149.059662 2200.999023
153.054947 5119.752441
163.038879 2150.155518
177.054688 57024.246094
195.065353 14157.101562
339.277405 2000.024902
END IONS
BEGIN IONS
SCANS=781
PEPMASS=374.10797
CHARGE=1
COLLISION_ENERGY=0.0
57.033562 13605.65332
71.012741 19122.867188
85.028481 134133.5
113.023293 65340.703125
121.028458 4860137.0
139.038971 130004.585938
141.018631 56264.960938
159.029114 97902.507812
194.065765 17267.953125
198.076218 81348.234375
247.280655 11320.602539
261.904327 11556.599609
END IONS
BEGIN IONS
SCANS=782
PEPMASS=374.10809
CHARGE=1
COLLISION_ENERGY=0.0
57.441059 4500.124512
68.94886 4311.025879
72.250999 4178.650391
88.782021 4318.550781
97.918053 4489.041016
98.109848 4341.77832
149.017014 7599.836914
149.023407 493954.65625
163.039093 310229.78125
181.0392 9091.422852
181.049667 356839.375
181.060303 9050.442383
219.672684 4072.194092
END IONS
BEGIN IONS
SCANS=783
PEPMASS=376.12354
CHARGE=1
COLLISION_ENERGY=0.0
53.614571 18375.320312
55.995251 16593.839844
60.240986 17540.289062
73.028542 33517.851562
85.028328 114389.867188
113.023491 80896.65625
123.04409 1291041.125
137.059586 83190.242188
141.018356 273882.59375
159.02861 85189.132812
165.054657 1825777.625
183.065247 229178.328125
200.09201 62173.320312
207.065735 32279.861328
283.900818 15260.580078
305.065765 22643.626953
323.077148 21682.345703
392.006958 17389.015625
END IONS
BEGIN IONS
SCANS=784
PEPMASS=377.10141
CHARGE=1
COLLISION_ENERGY=0.0
53.947426 2060.888672
61.028446 3070.052246
64.999825 1983.893433
71.661346 1959.968506
73.028557 4152.018555
99.007919 2739.01709
116.353241 1909.42981
120.749817 1817.067993
166.055862 1793.250488
181.606995 1902.960083
218.071213 3458.645508
231.080399 11181.739258
243.080582 178485.078125
255.08075 32556.191406
283.075378 28114.921875
284.083313 38909.292969
295.075104 13079.856445
313.085907 8675.885742
315.102173 19718.552734
341.080841 7057.687012
359.091736 21742.107422
401.25705 1749.581055
END IONS
BEGIN IONS
SCANS=785
PEPMASS=388.12387
CHARGE=1
COLLISION_ENERGY=0.0
73.028435 4715.143066
85.028427 28893.888672
113.023468 18865.251953
117.033371 8731.304688
141.018356 19371.361328
145.028549 86443.054688
159.028992 14251.107422
177.054672 438539.0625
195.065201 226942.921875
228.756149 1934.746582
265.045532 1965.457397
END IONS
BEGIN IONS
SCANS=786
PEPMASS=390.13495
CHARGE=1
COLLISION_ENERGY=0.0
57.033577 2287.423828
73.02845 3669.357422
85.028419 20059.0625
95.012688 7387.587402
113.023468 12793.724609
137.059814 485702.96875
141.018433 29527.75
151.075409 22913.923828
179.070343 320697.25
197.080902 61405.601562
211.972412 2308.854736
214.107895 4370.684082
247.488419 1955.837402
307.417847 2478.47168
314.061279 1853.005493
337.092133 3099.898926
363.143799 1745.568726
END IONS
BEGIN IONS
SCANS=787
PEPMASS=390.13934
CHARGE=1
COLLISION_ENERGY=0.0
71.012794 10983.0625
73.028488 23181.925781
85.028435 95692.53125
95.012901 29966.472656
113.023392 58372.273438
137.059784 1206053.125
141.018356 144906.3125
151.075485 19302.011719
179.070419 141647.65625
197.081116 10852.269531
203.070374 8530.28125
221.080505 7239.658691
256.54364 6963.410645
300.015411 6190.153809
307.832855 6238.69043
END IONS
BEGIN IONS
SCANS=788
PEPMASS=394.1496
CHARGE=1
COLLISION_ENERGY=0.0
43.543221 1781.305176
48.911701 1936.440186
72.937187 32066.257812
90.947731 15943.362305
113.963692 20074.103516
114.066589 2764.920654
114.091347 9928.066406
131.974411 6450.78125
END IONS
BEGIN IONS
SCANS=789
PEPMASS=395.1449
CHARGE=1
COLLISION_ENERGY=0.0
56.587727 1620.180664
60.765076 2076.615967
69.957443 1938.178711
71.940216 1678.534424
81.579895 2075.237793
86.05999 1874.824951
132.081177 2224.685303
160.07579 251758.25
161.079086 2884.217285
184.076019 5167.711426
201.102264 7610.748047
202.086304 18336.431641
219.099136 3338.193604
219.1129 139262.859375
226.085754 2387.009277
238.084961 1947.964966
274.971252 1605.411377
END IONS
BEGIN IONS
SCANS=790
PEPMASS=400.19647
CHARGE=1
COLLISION_ENERGY=0.0
58.772106 4168.193359
73.02829 5079.207031
85.028534 21005.830078
95.012863 4583.891602
105.070007 9672.677734
113.023521 15304.535156
141.018356 39912.789062
159.02916 7939.74707
161.132584 346771.65625
194.065918 7082.010742
207.137909 68932.273438
224.164276 31490.664062
303.135986 4825.929688
357.067963 4127.708496
END IONS
BEGIN IONS
SCANS=791
PEPMASS=402.13928
CHARGE=1
COLLISION_ENERGY=0.0
59.049236 18355.414062
62.256645 9428.158203
73.576851 8431.44043
80.079132 10512.695312
85.028435 16515.041016
126.696381 10267.573242
149.00795 24768.228516
149.023407 3972931.0
150.026672 48235.90625
157.57225 9545.360352
191.07048 242378.59375
209.071365 19903.917969
209.080948 813897.1875
361.43454 9876.193359
END IONS
BEGIN IONS
SCANS=792
PEPMASS=405.08163
CHARGE=1
COLLISION_ENERGY=0.0
52.279411 2225.401123
57.263309 5239.036621
61.159191 1880.297363
78.433098 2048.778564
85.028282 2212.349609
103.482628 1894.036377
115.895592 1968.060913
157.064957 22966.445312
159.95224 1761.579468
185.059753 13606.634766
229.019348 18730.638672
229.049561 2704522.75
229.079666 14908.378906
229.088486 7079.586426
230.052917 28207.498047
END IONS
BEGIN IONS
SCANS=793
PEPMASS=405.11801
CHARGE=1
COLLISION_ENERGY=0.0
73.028442 14296.630859
85.028412 34660.351562
107.049202 47575.832031
113.023285 19229.146484
119.049179 38932.867188
135.044144 89236.445312
141.018295 31389.664062
159.02919 11486.895508
183.080627 13067.120117
211.075394 11658.199219
229.085907 357436.875
241.08522 9246.794922
253.08606 16703.205078
271.096283 10985.044922
294.088959 19952.945312
295.09671 3146.156494
325.107208 3033.715088
333.077148 2701.663818
369.098175 2701.834717
382.46402 1984.957275
424.383087 2185.970215
END IONS
BEGIN IONS
SCANS=794
PEPMASS=405.11801
CHARGE=1
COLLISION_ENERGY=0.0
73.028389 10910.796875
85.028427 27151.548828
107.049171 17298.521484
113.023415 16715.009766
119.04924 14243.644531
135.044144 31675.746094
159.028671 12008.49707
183.08049 4897.954102
211.074982 5835.07373
228.07814 13696.723633
229.085876 156774.78125
241.086029 14563.427734
253.086456 21294.628906
271.096802 9068.84082
293.081482 2620.190918
294.088837 38029.5625
295.095978 2816.841553
333.076324 2193.390137
351.086182 6868.794434
369.096771 3111.730225
END IONS
BEGIN IONS
SCANS=795
PEPMASS=405.11801
CHARGE=1
COLLISION_ENERGY=0.0
73.028381 38424.40625
85.028427 112364.640625
107.049171 165966.0625
113.023323 65144.738281
119.049232 118295.054688
135.044128 295812.0
141.01828 121883.210938
159.028854 52539.992188
183.08049 45544.472656
211.075485 40130.1875
229.086029 1342750.5
241.085526 31945.734375
253.08606 64416.179688
271.096283 36350.761719
294.08902 67396.859375
295.096558 17631.925781
325.107269 12854.641602
333.075653 6900.98291
351.086151 10747.745117
369.097168 7486.199219
386.856049 4938.474609
END IONS
BEGIN IONS
SCANS=796
PEPMASS=405.11801
CHARGE=1
COLLISION_ENERGY=0.0
53.978565 1958.383545
73.028542 2287.294434
85.028404 10149.609375
91.054314 3789.109375
107.04911 13964.682617
119.049355 7409.472656
135.044128 20343.871094
141.018372 3701.865234
159.029007 2679.281738
228.077744 4214.64502
229.085999 69918.414062
239.070663 2845.262451
241.086075 11344.833008
253.086212 12978.228516
271.096588 5076.256836
294.088715 15095.172852
295.096039 3586.699951
325.106415 2577.183594
333.074982 2726.626709
369.098083 3341.321533
END IONS
BEGIN IONS
SCANS=797
PEPMASS=406.12637
CHARGE=1
COLLISION_ENERGY=0.0
57.033493 17186.164062
71.012779 39860.90625
73.028427 88326.6875
85.028427 161148.984375
101.023376 23531.554688
113.023376 92022.75
131.033936 52357.441406
159.02887 43180.050781
170.072754 39248.445312
171.080719 11278.279297
185.0961 653714.6875
186.104767 13626.647461
212.083191 7711.625977
230.093796 141864.890625
432.89975 1446.09668
END IONS
BEGIN IONS
SCANS=798
PEPMASS=416.15503
CHARGE=1
COLLISION_ENERGY=0.0
52.23019 8135.348145
57.069939 58284.132812
59.049194 10891.34375
73.638748 8112.536133
85.028473 13153.228516
89.152557 8605.100586
149.023346 3833833.25
149.039337 30372.134766
150.026993 17996.585938
167.033752 12542.676758
205.086136 140676.625
213.634521 8165.148438
223.096542 752755.1875
248.833923 7767.573242
321.311707 8883.146484
END IONS
BEGIN IONS
SCANS=799
PEPMASS=419.13367
CHARGE=1
COLLISION_ENERGY=0.0
61.028515 3051.219727
73.028496 5040.285156
85.02858 7493.792969
107.049248 88769.789062
123.044121 17705.123047
133.064941 41764.792969
135.044373 17075.230469
147.04425 45431.222656
165.054794 15573.832031
188.046753 11719.334961
189.054916 8752.59375
201.054657 11660.585938
219.06517 8916.219727
243.102051 12581.978516
255.101776 18433.332031
263.055145 6430.443848
267.101654 16752.566406
308.104492 51745.648438
309.111786 5819.720703
339.12323 4139.339844
347.09198 6343.272461
365.102753 5282.081543
383.11264 7521.582031
END IONS
BEGIN IONS
SCANS=800
PEPMASS=422.1806
CHARGE=1
COLLISION_ENERGY=0.0
73.028473 67644.015625
85.028458 243632.3125
95.012619 54292.148438
113.023323 136016.84375
135.08049 1439498.875
141.018265 502842.9375
159.028839 129131.867188
194.065857 110438.195312
231.101303 41945.847656
254.491562 12388.742188
275.091888 22428.423828
293.116638 23083.642578
295.132721 52687.855469
305.117157 21681.830078
333.112976 30736.810547
351.123352 52903.546875
369.133392 35887.386719
END IONS
BEGIN IONS
SCANS=801
PEPMASS=431.09726
CHARGE=1
COLLISION_ENERGY=0.0
51.376369 2182.422363
59.315762 2255.282471
63.767178 3093.351318
90.52417 2488.977539
111.597237 2262.346436
121.039848 2094.966064
137.023315 10324.06543
166.781677 2073.43042
199.075439 20157.326172
227.070801 15902.685547
255.030411 10623.606445
255.065277 1544827.625
255.093628 6938.850098
255.100357 12091.834961
256.068726 34140.308594
END IONS
BEGIN IONS
SCANS=802
PEPMASS=431.09726
CHARGE=1
COLLISION_ENERGY=0.0
71.012787 204794.578125
73.028465 316851.5
85.028427 456142.03125
101.0233 151095.390625
113.023361 252284.09375
137.023636 75418.328125
141.018417 350826.59375
159.02887 61575.410156
181.064407 26808.964844
199.075485 188066.453125
227.070465 161534.453125
255.037537 130784.679688
255.065323 18107880.0
256.068604 367755.125
279.065643 140059.234375
297.075928 286837.09375
320.231171 19783.378906
321.076843 34962.738281
342.411163 19837.341797
385.09201 30014.556641
END IONS
BEGIN IONS
SCANS=803
PEPMASS=431.09726
CHARGE=1
COLLISION_ENERGY=0.0
62.434994 3968.952148
63.767151 5086.478027
67.582596 4107.624512
79.347046 4384.054199
96.372963 4009.914307
126.830658 4960.056641
153.018799 4608.043945
197.57518 3991.23291
255.030167 13510.576172
255.037842 16717.097656
255.06514 2516340.5
255.100403 17902.117188
256.068665 31906.550781
END IONS
BEGIN IONS
SCANS=804
PEPMASS=432.20169
CHARGE=1
COLLISION_ENERGY=0.0
71.012772 15935.09082
73.028412 28470.314453
85.028389 55399.410156
88.075714 10223.036133
113.023308 31986.744141
131.033829 12243.419922
165.070145 16980.986328
167.066879 9155.056641
167.070984 10522.483398
167.085495 1666300.375
168.088928 29977.033203
240.848648 2074.844482
256.169617 143603.71875
257.173004 5287.446777
268.690033 2239.224365
318.54895 2279.956299
336.895538 1894.101196
345.288727 1929.625732
397.13736 2496.509766
END IONS
BEGIN IONS
SCANS=805
PEPMASS=436.19623
CHARGE=1
COLLISION_ENERGY=0.0
57.033623 37289.117188
73.028519 57586.320312
85.028473 281015.625
95.012932 65724.484375
107.04924 287994.34375
113.023384 192347.0
141.018341 649654.375
149.096161 1637900.875
159.028687 143205.5
173.096359 48542.363281
194.066116 155686.53125
215.108353 16548.199219
238.457123 17878.369141
245.117233 59573.085938
267.137726 21818.503906
289.107483 28120.376953
307.134308 27215.306641
309.149017 62210.519531
319.133423 24646.626953
347.128021 54487.109375
365.138947 57698.175781
383.149628 53065.839844
END IONS
BEGIN IONS
SCANS=806
PEPMASS=447.09219
CHARGE=1
COLLISION_ENERGY=0.0
51.43943 6633.09668
63.709652 6661.595703
67.764259 6877.695312
67.766182 10635.977539
101.615379 6707.733887
116.884628 6051.001465
153.018326 18335.328125
160.383804 5382.803711
193.435486 6678.007324
247.060165 6597.145508
271.022369 30584.414062
271.030121 34392.730469
271.060303 5230995.0
271.099548 34639.410156
272.063751 89124.820312
340.506104 6469.497559
380.849701 5835.317383
416.781586 5679.681152
END IONS
BEGIN IONS
SCANS=807
PEPMASS=447.09219
CHARGE=1
COLLISION_ENERGY=0.0
56.757088 4172.205566
61.548126 4030.214111
66.574669 4089.232422
67.766296 10698.498047
74.019829 4079.251953
89.059334 4358.594238
145.028702 12426.117188
149.023193 25612.472656
153.018433 58006.277344
159.04422 7080.305176
165.018539 4696.938477
197.059937 5923.19873
215.070526 53583.945312
243.065582 63064.003906
271.021912 40902.738281
271.06012 5275628.0
271.098969 36082.589844
272.06369 78026.171875
END IONS
BEGIN IONS
SCANS=808
PEPMASS=447.09219
CHARGE=1
COLLISION_ENERGY=0.0
71.012794 16744.919922
73.028427 29760.921875
85.028442 53687.148438
101.023315 11242.886719
113.023415 28305.599609
131.033813 10731.289062
141.018341 37627.617188
153.018402 10069.577148
159.028763 12376.266602
215.070343 11886.051758
243.065247 9782.304688
271.021851 5541.192383
271.060089 897177.0625
272.063416 15600.486328
295.059967 6759.175293
313.070801 9952.388672
END IONS
BEGIN IONS
SCANS=809
PEPMASS=447.09219
CHARGE=1
COLLISION_ENERGY=0.0
67.766045 31806.113281
75.887848 20630.255859
86.379097 21334.179688
89.949623 24633.228516
112.531128 22985.689453
126.674759 21438.076172
149.783752 23012.978516
153.018799 38047.5
195.164948 22997.039062
271.021545 132898.46875
271.030792 57018.453125
271.06015 16291294.0
271.090973 95586.835938
271.098755 125324.648438
272.063385 154976.25
327.416138 19766.361328
350.602478 24526.330078
470.178619 23064.642578
END IONS
BEGIN IONS
SCANS=810
PEPMASS=447.09219
CHARGE=1
COLLISION_ENERGY=0.0
53.855911 4309.209473
66.389297 4945.239746
67.763969 5363.171875
67.766075 4848.274414
85.028435 5839.44043
106.623917 4648.322754
189.790909 4366.785645
271.021667 19469.5
271.029755 14759.926758
271.060089 2907144.0
271.091125 17168.195312
271.098328 22156.902344
272.063843 44395.703125
END IONS
BEGIN IONS
SCANS=811
PEPMASS=447.20135
CHARGE=1
COLLISION_ENERGY=0.0
64.417114 1618.993408
67.858948 1820.269775
76.320404 1626.913452
121.888283 2076.860352
133.065018 2353.740723
159.080139 1731.258423
194.622238 1709.546143
200.271744 1988.30542
209.716232 1667.126221
253.159424 4788.12207
271.170105 8321.775391
315.511658 1816.432129
323.333466 1689.084717
411.179321 3141.500488
END IONS
BEGIN IONS
SCANS=812
PEPMASS=448.20938
CHARGE=1
COLLISION_ENERGY=0.0
51.10611 1955.262817
55.207218 2091.781494
73.028503 17036.609375
85.028542 7423.72998
95.085632 6980.039062
109.101288 10138.313477
133.064896 42384.207031
145.065079 6584.099609
159.080521 125807.828125
160.088943 4357.707031
173.096283 4195.164062
211.111923 3602.201416
213.127518 8297.87207
254.166718 13695.882812
255.174408 85514.03125
272.063354 4346.65332
272.176758 5685.620117
301.180664 2011.981689
323.784668 1618.502808
467.923401 1927.105835
END IONS
BEGIN IONS
SCANS=813
PEPMASS=449.10785
CHARGE=1
COLLISION_ENERGY=0.0
71.012772 4802.102051
73.028435 9321.289062
85.028435 34404.246094
113.023384 20797.90625
141.018295 23545.357422
147.044144 76614.71875
153.018311 197138.578125
159.028885 14900.387695
171.029007 33736.402344
195.028748 11825.600586
219.028885 9378.998047
231.028976 9466.400391
249.039261 5937.606445
273.075897 524324.8125
285.075165 9063.197266
297.075134 8690.688477
311.039764 5796.503906
338.078583 6467.491211
339.086151 8334.807617
369.095886 2980.666016
413.086029 5720.834473
431.096802 2827.509277
END IONS
BEGIN IONS
SCANS=814
PEPMASS=449.10785
CHARGE=1
COLLISION_ENERGY=0.0
66.766106 2054.680908
68.52124 2352.647705
75.324661 2010.754395
119.049034 3063.078613
123.04406 3574.727783
147.044205 72847.789062
148.047516 53846.171875
153.018341 140767.546875
154.021759 66348.546875
171.028915 7019.715332
256.069153 2023.945801
266.625488 2044.932007
267.210907 1961.867432
273.075867 243056.078125
274.079224 512398.59375
275.082153 5285.610352
END IONS
BEGIN IONS
SCANS=815
PEPMASS=449.21698
CHARGE=1
COLLISION_ENERGY=0.0
54.26968 1657.710693
61.222515 1658.640991
63.172836 1805.752197
85.02861 5587.428223
107.049545 2962.87207
113.023315 3313.123779
131.049606 5033.665527
135.116974 8405.210938
141.018417 4701.678711
159.080551 5294.873047
183.081192 2439.139648
197.096268 2300.847412
203.070465 2478.083984
224.350067 1897.978882
255.174164 4519.550293
273.184052 8836.863281
285.185669 5277.054688
297.185364 6416.677246
337.180603 6423.831543
338.187958 10848.158203
339.19519 5923.998047
349.17981 7345.972168
377.175385 10534.642578
395.185486 4626.71875
413.195953 11805.730469
END IONS
BEGIN IONS
SCANS=816
PEPMASS=450.13943
CHARGE=1
COLLISION_ENERGY=0.0
91.046776 20422.953125
91.048233 17103.224609
91.05423 2934541.5
91.060242 11640.535156
91.061752 24016.476562
92.057655 14955.202148
149.023315 79195.0625
155.070251 5628.015625
185.599655 3349.696289
205.121063 3705.90625
213.902863 3848.717285
239.069962 27123.447266
257.080963 285227.6875
258.084808 4859.560547
342.651947 3560.616943
399.053528 4117.407227
END IONS
BEGIN IONS
SCANS=817
PEPMASS=454.14963
CHARGE=1
COLLISION_ENERGY=0.0
50.460331 40390.847656
50.461933 155929.921875
85.028473 63667.625
111.35183 24789.607422
115.909439 26701.160156
120.849953 27227.994141
121.390068 26013.757812
167.07309 101117.1875
183.068649 50169.257812
184.075729 10885091.0
184.097061 82048.203125
185.079163 86815.375
186.735443 27561.146484
256.130615 24373.410156
278.117767 2503980.75
278.137939 60254.394531
478.87326 26942.986328
END IONS
BEGIN IONS
SCANS=818
PEPMASS=461.10785
CHARGE=1
COLLISION_ENERGY=0.0
54.493572 1758.028076
57.495075 1711.01416
60.355198 1681.116455
68.955315 1693.811768
74.899055 1867.12439
101.481552 1813.252808
138.291382 2589.777832
149.912674 1669.686035
182.266083 1693.968872
189.960526 1921.755981
245.444672 1603.514404
270.052399 35343.964844
285.055267 3608.347412
285.075897 152592.75
285.096558 3454.921875
286.078674 2276.334961
317.873596 1846.700073
323.148529 1838.734619
384.364532 1880.404419
436.074066 1728.65918
476.213104 1683.499634
END IONS
BEGIN IONS
SCANS=819
PEPMASS=462.11267
CHARGE=0
COLLISION_ENERGY=0.0
59.842827 359.562653
91.054428 1210.206787
110.036362 1466.138794
119.049294 924.197998
120.057091 12527.130859
148.052155 5972.250488
152.046921 958.032349
176.046906 73484.382812
177.05014 729.073059
194.05719 2122.081787
253.049377 638.813049
268.073029 1245.519409
269.081055 7530.310059
270.084473 2093.046875
285.07605 3791.03833
286.083252 29916.744141
358.341919 341.29187
431.194763 411.154877
END IONS
BEGIN IONS
SCANS=820
PEPMASS=463.0871
CHARGE=1
COLLISION_ENERGY=0.0
57.362144 1299.783813
71.764954 1904.565063
73.546249 1468.552246
75.291542 1608.561523
85.028503 1844.398926
113.023315 1752.295532
119.049179 1744.541138
129.69577 1376.662354
132.541809 1529.322388
160.695755 1160.479126
210.793808 1295.482178
269.044617 5407.506836
287.013275 5415.007812
287.022247 5345.955078
287.054871 1085282.5
287.097107 6385.695312
288.058807 12741.324219
376.983276 1412.277588
399.36734 1577.192871
END IONS
BEGIN IONS
SCANS=821
PEPMASS=463.0871
CHARGE=1
COLLISION_ENERGY=0.0
51.259983 1846.631592
51.454742 3858.681885
52.675999 1774.433105
54.29213 1774.19397
69.581116 2021.121582
71.764961 4098.917969
105.456917 2194.204102
153.018738 4229.874023
156.459839 2120.82666
192.942749 2055.697754
286.045288 4434.703613
287.012695 11790.702148
287.022186 7351.506348
287.054901 1774290.375
287.096527 9617.603516
288.058228 19585.601562
END IONS
BEGIN IONS
SCANS=822
PEPMASS=463.0871
CHARGE=1
COLLISION_ENERGY=0.0
71.012726 8986.992188
73.02845 21814.517578
85.028435 63901.289062
113.023407 29910.789062
131.034058 13030.158203
141.018204 17932.146484
153.018219 5662.041016
159.028885 12550.163086
165.018433 4181.341797
183.028595 2341.695068
213.054626 2790.573975
241.048035 1906.780029
287.054901 1055056.25
287.0961 6254.370117
288.058228 19979.068359
299.054962 3427.916016
329.067413 2472.634521
428.379761 2326.245117
END IONS
BEGIN IONS
SCANS=823
PEPMASS=465.21191
CHARGE=1
COLLISION_ENERGY=0.0
73.028503 2305.792725
81.069969 5802.07666
85.028572 4955.891602
95.012833 11298.731445
133.064957 32096.25
141.018372 53850.085938
157.064941 18736.673828
159.08046 15973.361328
194.976929 32120.177734
197.096054 9997.496094
227.143265 30681.689453
253.158783 59079.179688
271.169556 51769.84375
272.172638 2387.255615
289.179962 6511.141113
393.171783 2421.014404
429.191101 3843.676025
END IONS
BEGIN IONS
SCANS=824
PEPMASS=465.21191
CHARGE=1
COLLISION_ENERGY=0.0
56.681374 1763.403809
59.274075 1774.602051
68.497803 2061.429932
72.822807 1881.094971
85.028465 2087.647705
97.028427 2282.117676
123.044197 18059.517578
135.116974 15158.451172
141.714859 1867.633301
147.043915 3154.071045
148.560364 1843.665649
175.075684 7114.326172
247.750977 1683.421997
271.168671 11497.226562
289.179993 26558.417969
301.179016 2326.754883
313.180176 2670.662598
331.190521 2429.971436
354.182312 2541.230225
355.191101 3398.57373
385.200256 2071.470703
393.169739 3154.669189
411.181183 3016.587891
429.191528 2938.411133
429.770355 2046.912231
429.807587 1878.584106
END IONS
BEGIN IONS
SCANS=825
PEPMASS=471.22247
CHARGE=1
COLLISION_ENERGY=0.0
67.643051 1849.753906
96.399971 2158.719971
137.059845 166069.9375
141.127319 8459.339844
145.065079 15442.248047
177.091125 92721.546875
179.070404 21487.470703
203.07074 4446.825684
259.169952 6322.505371
277.07074 1871.140381
277.180054 17483.279297
390.192535 1765.357178
397.815491 2097.817139
431.891296 2311.86499
499.034241 2143.349121
END IONS
BEGIN IONS
SCANS=826
PEPMASS=472.21747
CHARGE=1
COLLISION_ENERGY=0.0
57.06992 237556.921875
59.049271 43953.964844
70.514839 40132.0
71.085564 276040.34375
80.990685 38179.046875
94.322014 52143.410156
149.007889 70365.046875
149.023422 11884732.0
150.026871 72710.226562
167.033875 163790.046875
261.148865 92738.546875
263.243011 42202.085938
279.139069 49766.390625
279.159302 1693888.0
279.179077 77239.742188
339.781097 43948.550781
388.277069 43108.984375
END IONS
BEGIN IONS
SCANS=827
PEPMASS=472.21756
CHARGE=1
COLLISION_ENERGY=0.0
54.665245 27749.880859
57.069962 454019.34375
61.047604 28938.960938
71.085609 639912.625
84.105331 32233.763672
86.829521 29439.009766
113.132164 31177.865234
142.502853 30760.730469
149.023407 10329038.0
149.038849 61957.882812
150.026688 76457.796875
167.024506 26703.992188
167.033981 2820117.5
210.902832 24342.873047
271.192047 27734.673828
279.159302 925678.375
288.054352 27345.851562
319.759521 32519.935547
360.75589 26084.017578
380.578522 27527.683594
450.970215 24285.167969
END IONS
BEGIN IONS
SCANS=828
PEPMASS=475.23264
CHARGE=1
COLLISION_ENERGY=0.0
71.01284 243375.3125
73.028511 440999.0
85.028488 796129.0625
109.064896 365856.71875
113.023445 457177.375
119.08567 220482.640625
145.101349 193800.734375
169.101318 144719.296875
171.11705 190918.109375
223.148438 122500.265625
231.174561 133528.78125
263.179871 137246.40625
281.190369 534252.9375
299.200806 655497.0
299.222351 31151.087891
491.901184 13655.060547
END IONS
BEGIN IONS
SCANS=829
PEPMASS=475.26901
CHARGE=1
COLLISION_ENERGY=0.0
53.680489 1812.042969
61.91209 1822.959961
66.689529 1795.364014
68.654213 2241.776367
95.085724 2222.684082
131.890259 1988.188354
135.117111 3776.137207
136.870636 1927.268188
147.117233 2331.527832
153.925735 2062.22998
187.148392 2439.198486
239.179733 1923.84375
257.227051 4252.617676
258.820862 1887.610718
281.227234 10770.708984
299.236633 12778.772461
317.247864 22536.464844
385.932831 1691.639282
412.359344 1870.594971
457.255188 2147.652832
END IONS
BEGIN IONS
SCANS=830
PEPMASS=477.10275
CHARGE=1
COLLISION_ENERGY=0.0
53.012123 4580.682617
56.118404 2239.712646
62.464722 2090.494873
75.266388 2741.926758
75.268852 4155.673828
88.153343 1972.069214
142.614807 2373.269531
143.466339 1969.675049
177.05896 2056.971436
195.508591 1901.802979
239.930801 1987.143799
243.10965 2284.626953
286.047211 265257.03125
301.025665 15848.349609
301.034637 13515.539062
301.070526 1900048.5
301.115784 13050.581055
302.073944 26589.5
371.341705 1911.533325
383.310425 2226.822754
416.362 2167.020752
END IONS
BEGIN IONS
SCANS=831
PEPMASS=477.10275
CHARGE=1
COLLISION_ENERGY=0.0
51.59864 1688.913208
53.010513 2193.955566
53.012226 9327.917969
73.028534 2113.905762
75.268745 2073.118896
85.028358 2151.643555
118.129059 1558.369751
123.567444 1525.246826
153.018234 1936.418945
163.984695 1328.391602
182.348419 1492.657227
249.802246 1598.310791
286.047211 122407.390625
301.025665 6161.515625
301.070557 952595.5625
301.10614 5320.147949
301.115784 6923.180664
302.074554 12074.614258
END IONS
BEGIN IONS
SCANS=832
PEPMASS=479.08203
CHARGE=1
COLLISION_ENERGY=0.0
54.030853 1694.515015
75.65976 1838.721313
87.783157 1871.558594
127.727753 1937.155273
137.023407 3733.412598
147.090195 1969.018188
153.01825 3455.593018
165.018433 4763.929688
201.055344 2442.394287
229.04921 4039.181641
247.059555 2243.85498
257.044495 4828.647461
285.039398 4201.691895
302.041443 5838.686035
303.004974 4419.394531
303.049957 652324.25
304.053741 6779.050781
380.341095 1876.444458
END IONS
BEGIN IONS
SCANS=833
PEPMASS=479.08203
CHARGE=1
COLLISION_ENERGY=0.0
71.012825 10838.301758
73.028427 20025.542969
85.028442 49471.582031
113.023415 27149.392578
131.033966 14022.947266
137.023422 6752.167969
141.018295 8681.779297
159.028992 8086.805176
165.018234 5444.67334
229.049179 8903.036133
244.263565 2376.751709
247.059753 2944.91626
257.044434 10647.510742
285.038757 8887.564453
303.004059 7314.053711
303.049835 916953.9375
303.095062 7064.22998
304.053009 19078.285156
412.128052 2262.064453
503.048248 2172.065918
END IONS
BEGIN IONS
SCANS=834
PEPMASS=479.11841
CHARGE=1
COLLISION_ENERGY=0.0
67.460258 10267.918945
75.772705 11966.229492
85.028419 22968.669922
117.033432 29872.853516
145.028259 56252.398438
153.018204 1174991.375
163.03894 90443.335938
171.028503 80743.273438
177.054596 1470079.875
179.03389 223271.296875
242.676376 10001.383789
261.07605 24978.041016
285.075958 57119.441406
303.040619 30452.189453
303.086243 4521595.5
303.131378 30004.556641
304.089661 76808.757812
427.382263 9156.148438
END IONS
BEGIN IONS
SCANS=835
PEPMASS=479.11841
CHARGE=1
COLLISION_ENERGY=0.0
55.264996 4036.887451
75.275795 4220.110352
85.028473 13476.404297
99.114662 4309.629395
102.65052 4122.586914
113.023285 7024.345215
153.018188 79114.945312
165.018494 14331.375
177.054611 88921.65625
179.033798 16308.455078
195.029037 22846.003906
219.029022 16855.921875
231.028885 16080.998047
249.03952 10798.49707
285.07724 6752.940918
303.086456 245596.4375
311.040009 12062.251953
315.086548 15263.591797
327.087128 13577.429688
368.090088 13715.041016
369.097565 16993.347656
381.096466 7851.20459
443.098328 8103.883301
461.110565 3825.095215
END IONS
BEGIN IONS
SCANS=836
PEPMASS=479.11841
CHARGE=1
COLLISION_ENERGY=0.0
71.012764 3344.742432
73.028488 5988.623047
77.373184 2936.516602
85.028473 18918.625
113.023483 13395.484375
153.018387 110172.226562
165.018234 25701.158203
177.054733 130898.984375
179.033981 22100.927734
195.028748 44458.1875
219.028793 27704.888672
231.028992 34989.375
249.03978 24156.205078
285.075806 8456.267578
303.086456 316080.5625
311.039856 17489.626953
315.086578 30140.271484
327.086823 25541.308594
368.089874 24032.511719
369.096649 16982.630859
381.096405 11747.742188
407.076172 3115.89917
425.085602 7304.117188
439.715576 2730.764404
443.097626 22171.412109
END IONS
BEGIN IONS
SCANS=837
PEPMASS=480.2229
CHARGE=1
COLLISION_ENERGY=0.0
57.033535 4318.694336
81.069893 4732.429199
85.028374 13938.855469
95.012787 19545.541016
109.064903 7024.193359
133.06485 29493.892578
141.018311 117160.132812
157.064896 18345.433594
159.080521 31230.876953
197.096161 47531.527344
199.111938 41250.296875
209.096161 11426.515625
213.127457 12919.915039
225.127655 17717.421875
251.143097 130757.21875
269.153656 182512.328125
287.164215 363411.59375
288.166779 8607.419922
298.358093 2087.422119
348.98233 2249.30249
371.464905 1751.602661
424.763336 2226.584473
427.177582 1808.602783
439.384766 2094.115234
451.641388 1659.753174
495.928528 1834.769653
END IONS
BEGIN IONS
SCANS=838
PEPMASS=486.97247
CHARGE=1
COLLISION_ENERGY=0.0
52.824699 533.185547
54.107433 576.859314
54.108871 1213.973145
54.625828 554.094788
64.015793 1270.91272
72.671928 504.111938
181.010712 9648.27832
199.021378 65931.0
200.025146 611.524536
222.036453 942.829163
235.35434 598.870117
240.048264 3023.144287
257.062897 849.607117
310.940277 5472.842285
344.328827 510.011017
374.685822 486.827972
422.181732 570.269226
END IONS
BEGIN IONS
SCANS=839
PEPMASS=495.07693
CHARGE=1
COLLISION_ENERGY=0.0
55.009418 8922.069336
64.731934 1977.959717
73.028259 3402.601318
79.762665 2252.862061
80.441231 2552.217285
86.509766 2185.140625
121.028358 2931.917725
137.023193 6990.70752
141.01825 2774.181885
153.018387 2378.958008
169.013214 18090.453125
181.013153 6281.417969
217.049423 3062.725586
245.044586 8934.022461
263.05484 3782.359619
273.039642 9883.84375
301.034454 7737.010742
318.995941 8236.708984
319.044586 1213105.625
319.093903 9011.767578
320.048248 30393.78125
456.062439 1855.664673
END IONS
BEGIN IONS
SCANS=840
PEPMASS=501.24829
CHARGE=1
COLLISION_ENERGY=0.0
71.012817 18955.263672
73.028473 26314.867188
85.028419 54426.421875
109.064865 20330.6875
113.023376 33169.683594
131.033936 14111.041992
147.116959 17948.773438
169.101334 12005.803711
171.116867 11784.408203
183.116806 12131.447266
197.132538 29622.480469
257.18985 12286.509766
289.195435 7362.848145
307.205322 28708.521484
325.216705 23290.019531
331.860748 1625.623291
477.850952 1970.76355
END IONS
BEGIN IONS
SCANS=841
PEPMASS=507.25885
CHARGE=1
COLLISION_ENERGY=0.0
85.028511 7801.186523
85.06485 22766.177734
95.085541 8560.430664
97.064873 19330.279297
121.064842 18536.611328
123.080505 14500.125977
145.10144 10383.608398
159.117096 12201.758789
171.117096 14412.225586
177.127853 9308.071289
197.132858 9976.536133
211.148941 9572.589844
253.195221 17399.949219
255.174698 10974.108398
269.189789 10352.529297
271.205719 19664.117188
295.205811 77300.054688
313.216217 120966.15625
331.226868 125663.828125
332.230347 2797.739502
365.342041 1900.917725
368.943298 1795.232666
END IONS
BEGIN IONS
SCANS=842
PEPMASS=511.05408
CHARGE=1
COLLISION_ENERGY=0.0
66.004471 1736.774414
67.266159 1924.69751
72.498161 1755.432373
88.285461 1903.574585
92.74807 1939.42981
119.615685 1743.655273
166.754318 1830.495483
176.043411 1714.907593
214.245361 1864.933472
255.065277 214177.328125
260.549713 1724.564697
307.877838 1805.290771
335.002289 1821.849731
335.022034 126297.101562
336.025024 2393.855225
339.923706 1938.671875
340.110107 2069.64209
END IONS
BEGIN IONS
SCANS=843
PEPMASS=512.22742
CHARGE=1
COLLISION_ENERGY=0.0
85.028473 786350.8125
91.054268 3027562.25
107.049164 549051.0625
113.023369 642139.4375
135.08049 14225638.0
141.018234 1646798.125
159.028778 314835.15625
177.090851 180079.21875
194.065933 375524.90625
225.127396 1425050.875
225.140228 105954.21875
249.074219 82076.78125
272.679688 64423.828125
315.332031 64542.984375
319.16861 200929.25
322.952332 70022.601562
336.195892 198661.28125
441.1698 100606.765625
END IONS
BEGIN IONS
SCANS=844
PEPMASS=512.2851
CHARGE=1
COLLISION_ENERGY=0.0
59.049248 60333.691406
85.028381 276822.75
95.085541 135919.359375
109.101196 263551.25
113.023254 172692.703125
121.101143 193660.4375
139.111679 131463.4375
165.127487 259133.828125
177.127548 113395.796875
191.143188 191565.390625
194.065887 113000.359375
241.195541 89601.3125
255.210983 896019.0625
259.205872 114011.757812
273.221497 2354159.75
283.205841 270689.0
301.216431 938959.75
319.226898 10550755.0
320.230896 110615.398438
336.252899 105640.320312
360.253662 110361.304688
363.111389 36945.476562
377.270355 46468.53125
END IONS
BEGIN IONS
SCANS=845
PEPMASS=512.28516
CHARGE=1
COLLISION_ENERGY=0.0
59.049187 21647.246094
85.028481 72839.117188
95.085693 63175.554688
107.08577 52000.777344
109.101181 62808.757812
121.101227 227801.578125
133.101334 66600.96875
159.117096 51303.042969
173.132217 45562.914062
194.065979 63054.835938
199.148254 37486.550781
213.163727 33063.507812
255.210999 352409.1875
273.221619 316588.78125
283.205353 57537.179688
301.216431 349434.46875
319.226898 1411675.5
336.253326 35215.289062
360.253296 24267.855469
397.23703 18668.394531
459.237793 11919.698242
477.247589 50094.523438
END IONS
BEGIN IONS
SCANS=846
PEPMASS=512.32172
CHARGE=1
COLLISION_ENERGY=0.0
81.069916 105106.0
83.085526 54769.367188
95.085617 121919.664062
135.116943 144161.703125
141.018356 295532.3125
147.117004 128129.898438
149.132507 133805.90625
161.132584 125200.179688
201.164169 128937.03125
227.17955 155355.828125
241.195358 51189.792969
257.226562 157802.671875
283.242249 1579906.75
301.252777 1756875.25
302.256714 47208.265625
319.263397 398991.875
319.287262 17318.128906
415.253784 8819.905273
418.407135 11479.043945
456.635193 9115.783203
459.272034 22533.070312
477.283997 49654.78125
END IONS
BEGIN IONS
SCANS=847
PEPMASS=514.33752
CHARGE=1
COLLISION_ENERGY=0.0
81.069908 18641.666016
95.085609 27443.167969
109.101379 16398.998047
135.116959 19423.773438
141.018372 44190.242188
149.132523 29599.660156
175.1483 29270.349609
189.16391 23432.585938
203.179672 17875.761719
215.179825 7090.879883
229.195419 5277.214355
259.242188 5891.004395
285.257874 191396.46875
286.261536 5296.526367
303.268463 17221.376953
360.781189 2287.725342
461.290436 4990.320312
537.795715 2101.575439
END IONS
BEGIN IONS
SCANS=848
PEPMASS=527.04901
CHARGE=1
COLLISION_ENERGY=0.0
58.253754 399.549225
63.64241 333.637726
67.766129 386.626984
96.628212 372.780701
149.023529 604.355896
153.018341 1231.285645
155.950027 366.724365
156.664322 364.007355
209.391403 394.912201
215.070419 1283.725098
243.064728 1074.066772
253.049652 880.143677
270.05368 598.023376
271.022003 947.496277
271.06012 142945.0
272.062805 1699.393433
351.016937 89910.0
352.020203 1807.538208
402.009338 397.371429
END IONS
BEGIN IONS
SCANS=849
PEPMASS=527.04901
CHARGE=1
COLLISION_ENERGY=0.0
59.783653 2127.668213
65.673363 1882.578369
74.741959 2182.863525
85.028542 2143.988037
92.110336 2121.999756
113.023415 2692.083496
116.383324 1970.475586
131.034225 1955.890625
145.296783 2032.562744
190.802505 1712.379639
256.504639 1671.5271
271.060181 12671.051758
349.844574 2349.38501
351.018433 9187.699219
408.276764 2128.874512
480.465515 1910.077637
END IONS
BEGIN IONS
SCANS=850
PEPMASS=539.24872
CHARGE=1
COLLISION_ENERGY=0.0
71.012787 27217.179688
73.028442 39644.066406
85.028397 118674.523438
97.064751 43257.300781
113.0233 82279.359375
121.064812 110883.976562
141.018326 97090.734375
145.101166 35936.039062
173.096146 59918.550781
209.132355 29033.542969
225.127914 25391.701172
241.158829 40669.015625
249.163834 41135.5625
267.174469 111845.125
269.190277 41302.289062
279.174652 48166.046875
291.174744 66255.484375
297.185059 137052.109375
309.18515 201774.90625
327.195709 279755.53125
345.206177 587345.0
363.187622 12181.463867
363.216797 367169.53125
END IONS
BEGIN IONS
SCANS=851
PEPMASS=545.16534
CHARGE=1
COLLISION_ENERGY=0.0
68.997124 35398.464844
73.028435 13626.813477
85.028259 24359.835938
145.028442 587029.0
151.039017 161398.21875
151.075348 330878.9375
161.059769 621754.6875
175.075333 468164.21875
177.054642 2516799.5
219.065216 255198.1875
225.090988 111225.671875
245.080948 631779.4375
253.086121 479717.6875
283.096985 26513.751953
285.112213 1659991.125
299.127747 106069.320312
327.123962 15697.261719
351.123749 15252.87207
369.133392 2080783.875
370.136963 36188.203125
END IONS
BEGIN IONS
SCANS=852
PEPMASS=553.3371
CHARGE=1
COLLISION_ENERGY=0.0
81.069885 10047.882812
95.08567 10464.888672
135.116638 9096.115234
141.018265 19532.339844
149.132935 9668.380859
159.029068 7240.894043
163.148224 8011.698242
195.13829 6149.40625
209.154053 4952.932617
245.227203 3569.225586
249.185364 3044.125488
263.201569 3552.213867
277.217194 1845.574707
323.273956 15590.235352
341.284058 13083.436523
359.294739 50876.597656
359.322998 1750.05127
360.297333 6240.033691
475.625519 1965.460571
517.315613 3090.203613
END IONS
BEGIN IONS
SCANS=853
PEPMASS=553.3371
CHARGE=1
COLLISION_ENERGY=0.0
67.054428 5669.000977
81.069908 19131.367188
95.085632 19690.853516
109.101219 18122.632812
135.117096 25066.769531
141.018372 26385.90625
149.13266 19055.367188
163.14856 13256.251953
195.138 12749.005859
249.184738 10912.333984
263.200531 7757.046875
277.216095 5147.540039
303.232635 3128.984619
323.273773 24073.007812
341.284058 33147.835938
341.307831 2861.736084
359.294769 101342.570312
359.323608 2362.695312
360.297455 2462.604736
499.304688 3096.82959
517.317261 5230.523438
END IONS
BEGIN IONS
SCANS=854
PEPMASS=569.33203
CHARGE=1
COLLISION_ENERGY=0.0
81.069946 28111.607422
95.085709 24665.65625
107.085686 25031.412109
135.117218 23134.416016
147.116989 29884.048828
149.132812 25555.943359
161.132782 24222.554688
195.138245 19515.603516
215.179932 32897.941406
221.153687 24882.332031
247.169739 26834.580078
261.18515 22218.177734
275.201508 19795.853516
312.779388 7435.625
321.257874 36781.914062
339.26825 70702.765625
357.278961 610287.1875
358.282471 18600.259766
375.289948 15289.615234
413.159424 8232.054688
478.239594 7712.162109
515.300598 19111.751953
543.937195 6610.890625
END IONS
BEGIN IONS
SCANS=855
PEPMASS=569.33203
CHARGE=1
COLLISION_ENERGY=0.0
67.193321 1968.278931
121.529556 1945.776001
200.319901 1932.12085
202.738068 1696.660522
220.353821 1783.371948
242.547974 1900.142456
255.609436 1804.108154
261.535614 1954.206177
274.340118 1605.329468
357.278625 26759.068359
445.831329 1727.262085
498.295258 2041.267334
516.304138 2158.456299
END IONS
BEGIN IONS
SCANS=856
PEPMASS=569.33203
CHARGE=1
COLLISION_ENERGY=0.0
81.069855 4312.312012
83.085686 3230.938721
107.08567 4601.769043
109.101715 3553.266602
121.101624 4166.380371
135.117004 6435.40625
147.117081 4968.727051
161.132935 6534.269531
175.148285 4416.262695
195.138306 3638.678223
207.138763 4093.935059
215.179932 3424.924805
247.169144 4118.537598
257.226501 3112.023438
261.184967 2638.222168
275.199951 4789.90332
277.167816 2570.887939
339.268433 7358.791992
357.279022 95092.101562
357.307281 4656.899902
363.888306 2186.072754
END IONS
BEGIN IONS
SCANS=857
PEPMASS=577.37347
CHARGE=1
COLLISION_ENERGY=0.0
81.069916 62294.164062
93.069908 57302.84375
95.085587 66341.164062
107.085533 68942.398438
109.101265 68649.179688
121.101273 80952.90625
159.116928 74131.3125
245.226379 19694.068359
255.21196 21900.632812
257.226654 30308.492188
283.242767 13385.084961
309.257294 8642.461914
365.320099 158846.96875
365.349182 8224.50293
367.479584 4132.765137
383.331268 37609.867188
388.306244 4754.558594
541.351807 8578.636719
559.362854 38840.976562
END IONS
BEGIN IONS
SCANS=858
PEPMASS=585.32697
CHARGE=1
COLLISION_ENERGY=0.0
81.069847 18927.177734
95.085602 15413.961914
105.069817 16020.750977
107.085617 20193.927734
133.101242 15846.991211
145.101318 30200.044922
147.116776 19763.214844
159.116959 25967.597656
199.148163 26330.853516
209.132858 19089.564453
213.164047 45464.410156
227.143265 19585.767578
227.179657 24789.009766
245.1539 32864.527344
313.21698 12490.617188
319.241852 31321.378906
337.252655 51421.992188
355.263306 904078.375
356.266815 85402.421875
373.273865 308408.3125
391.284698 6997.277832
513.284363 10099.799805
514.287781 7063.282227
531.294678 25777.445312
532.299133 50661.664062
549.307129 6374.348145
END IONS
BEGIN IONS
SCANS=859
PEPMASS=585.32697
CHARGE=1
COLLISION_ENERGY=0.0
81.069977 95439.203125
93.069862 69193.015625
105.069878 65479.59375
133.101196 78711.460938
145.101486 110442.117188
147.117249 79090.09375
159.117172 103685.085938
199.148331 123616.765625
213.16423 177831.46875
215.179886 104818.484375
227.179916 83606.617188
245.154449 133794.53125
247.169159 81623.1875
313.218079 40356.351562
319.242004 125447.914062
337.253174 180533.625
355.240845 54104.171875
355.263489 3622361.5
356.269318 50567.902344
373.274109 1544058.75
531.295471 60119.28125
END IONS
BEGIN IONS
SCANS=860
PEPMASS=586.35822
CHARGE=1
COLLISION_ENERGY=0.0
81.069855 238762.734375
95.085541 171433.4375
107.085526 147860.953125
135.116821 243017.109375
141.01828 493006.4375
161.132507 244791.734375
175.148132 191416.171875
201.163681 202044.5625
215.179382 204186.796875
247.169724 155428.375
261.184692 86407.0
275.200348 121108.648438
321.257965 114734.367188
339.268036 268566.15625
355.263519 58804.824219
357.278839 3736724.5
358.281738 119840.351562
375.289978 40667.996094
430.053833 24897.699219
515.300049 42855.285156
533.31134 39848.148438
END IONS
BEGIN IONS
SCANS=861
PEPMASS=598.21265
CHARGE=1
COLLISION_ENERGY=0.0
73.028435 53877.355469
85.028427 231110.34375
95.012794 81878.320312
113.023361 161782.828125
135.080475 1333455.75
141.01825 967099.5
159.028824 282152.4375
177.039337 68196.679688
194.065964 68773.257812
231.102051 51574.28125
253.122147 21322.462891
275.092377 37262.996094
295.133087 97902.796875
305.116425 28438.277344
317.050354 67007.5625
333.112152 55142.25
351.123566 56939.394531
369.107605 10551.274414
369.133575 156181.921875
413.000885 7830.744629
417.399689 7396.744629
422.181152 84783.71875
END IONS
BEGIN IONS
SCANS=862
PEPMASS=602.35309
CHARGE=1
COLLISION_ENERGY=0.0
81.069893 95836.21875
95.085655 100544.789062
105.069702 120161.835938
133.101242 139730.25
135.11676 126470.695312
147.116974 165271.84375
159.116882 426924.1875
161.132553 177355.953125
173.132294 127387.5
199.148361 99637.15625
213.164108 91176.984375
227.179962 63890.117188
241.194916 66975.101562
255.211594 54389.71875
319.242554 131516.5625
337.252777 495071.90625
343.263397 131710.921875
355.263153 2833889.0
373.273682 2468097.75
374.277039 97032.617188
391.284302 1073115.375
549.305176 44382.261719
577.673218 26081.335938
END IONS
BEGIN IONS
SCANS=863
PEPMASS=620.12775
CHARGE=1
COLLISION_ENERGY=0.0
71.012741 13278.831055
73.028465 20425.816406
85.028435 92360.039062
109.028542 38901.820312
113.023308 58182.382812
121.039703 53621.914062
141.018311 54927.835938
156.995438 337593.375
159.029037 33824.613281
216.810226 3203.626953
251.003387 12001.709961
251.037384 1683251.375
251.063736 6726.691406
251.071854 12075.418945
252.041199 19553.304688
268.157715 3418.447998
321.269531 3059.253906
328.641937 3305.261475
346.979279 3521.624268
END IONS
BEGIN IONS
SCANS=864
PEPMASS=626.35345
CHARGE=1
COLLISION_ENERGY=0.0
76.039398 18283.458984
81.069992 7187.365234
133.101364 7085.384766
135.117142 6595.537598
147.117218 4509.559082
158.08139 6022.464844
161.132584 9360.341797
175.148224 6190.060547
201.163651 10329.305664
215.179764 5408.641602
225.163727 3892.773682
227.17984 3982.518555
251.181793 2026.570923
321.258057 10388.699219
339.268311 26322.353516
357.278412 2076.334229
414.26474 3393.329102
414.273895 2551.387939
414.300201 132457.15625
414.336884 3149.466797
415.303162 3195.588135
432.310486 18720.111328
473.072021 1930.415405
517.021301 1909.27478
590.331665 2355.087158
END IONS
BEGIN IONS
SCANS=865
PEPMASS=626.35352
CHARGE=1
COLLISION_ENERGY=0.0
76.039314 15752.751953
81.069847 5418.224609
85.064774 5732.62207
95.085693 5428.38916
107.085678 7823.226074
109.101471 5481.106934
135.116974 6618.625
158.081024 8315.795898
161.13269 7262.077148
175.148499 7044.174805
201.163757 11097.374023
215.179413 9626.021484
239.179062 3455.332031
252.159439 3338.961914
310.480927 1808.466431
320.93222 2110.745605
321.257538 13580.144531
332.227509 1985.317627
339.268311 23086.625
414.265137 4477.059082
414.300232 153387.546875
415.304535 2759.899658
432.310822 19120.080078
515.264587 2103.384277
END IONS
BEGIN IONS
SCANS=866
PEPMASS=626.35352
CHARGE=1
COLLISION_ENERGY=0.0
76.03936 39104.0625
81.07 15239.249023
107.085617 15108.669922
135.116943 19431.529297
147.116882 18959.439453
158.081223 23663.107422
161.132828 18784.474609
201.16394 17885.451172
211.1483 22029.0625
215.179474 32742.236328
225.164185 13705.844727
229.158798 22720.390625
229.194855 12943.304688
304.190796 12325.854492
321.257782 64576.601562
339.268311 92929.085938
396.290405 4396.524902
414.300232 585114.75
415.304047 10488.079102
432.310944 76580.015625
450.321655 15097.708984
590.332397 8834.475586
END IONS
BEGIN IONS
SCANS=867
PEPMASS=647.37897
CHARGE=1
COLLISION_ENERGY=0.0
81.069901 115217.429688
95.085541 240240.203125
107.085579 189452.765625
119.085533 115930.492188
121.101234 229429.65625
149.132492 159885.4375
161.132568 151174.140625
171.116898 77180.257812
175.148148 74736.179688
241.195084 92302.617188
243.174606 53672.484375
267.210632 105392.0
285.221008 73820.445312
289.179688 76814.789062
343.226959 57693.753906
357.242432 144265.46875
369.242157 62722.238281
383.257874 97382.6875
389.320068 76058.867188
407.330933 154450.671875
435.325684 397477.3125
453.252655 43225.601562
453.335815 6159261.0
454.339417 217378.46875
471.346771 197160.484375
534.874695 6075.549805
END IONS
BEGIN IONS
SCANS=868
PEPMASS=647.37897
CHARGE=1
COLLISION_ENERGY=0.0
95.085526 200836.328125
107.085556 141131.453125
119.085571 94945.390625
121.101204 152055.28125
135.116913 105702.570312
149.132507 115333.570312
175.148071 120526.96875
189.163803 148199.796875
199.148163 57733.449219
217.158646 126479.796875
235.169449 40887.707031
241.195038 49197.550781
267.21051 39307.09375
285.221283 98448.28125
289.179474 27797.5625
311.237061 46690.433594
343.226135 33075.253906
357.242401 110901.414062
369.242004 65659.171875
383.25766 44822.105469
389.320221 60751.851562
407.330719 172068.953125
435.3255 214675.34375
453.252411 30239.888672
453.335663 4112381.5
454.339661 136205.578125
471.346954 130528.023438
613.175537 2503.873535
END IONS
BEGIN IONS
SCANS=869
PEPMASS=661.39465
CHARGE=1
COLLISION_ENERGY=0.0
85.028603 28254.0
95.012939 27170.634766
95.085648 31824.880859
109.10141 28128.376953
119.085709 33817.351562
155.034103 173132.84375
187.14859 31801.994141
189.16391 40004.339844
201.164276 59518.382812
203.179581 54037.664062
215.179825 29179.224609
247.17012 11818.724609
391.337006 14232.609375
407.331299 39846.632812
425.342072 26994.357422
435.326141 30930.724609
437.341064 32728.099609
453.337097 27318.042969
483.176514 8504.420898
579.370239 13004.994141
643.385315 37259.894531
END IONS
BEGIN IONS
SCANS=870
PEPMASS=827.82941
CHARGE=1
COLLISION_ENERGY=0.0
91.054222 20745.099609
95.012756 76577.242188
113.023354 88663.296875
118.065186 43920.140625
131.033951 31569.023438
141.018295 156856.734375
159.028809 31236.632812
184.051849 27299.875
198.067505 13316.722656
210.067673 24556.052734
225.078659 24020.482422
244.969543 84684.703125
254.058594 8558.023438
306.961609 13594.730469
322.956238 53820.039062
335.965302 14038.612305
352.966797 57034.6875
360.821869 22388.320312
362.950928 51782.746094
380.962006 17367.121094
437.860596 148420.0625
450.868317 116869.101562
451.876068 71417.804688
461.860443 83311.820312
465.855438 89119.585938
478.887848 346583.9375
507.865997 475976.25
575.757019 19435.603516
576.764404 40114.933594
588.76416 35620.699219
592.759949 360833.25
605.791382 1066446.5
634.770325 322864.0625
647.801819 32792.984375
649.781433 23488.994141
651.796753 775566.25
693.807739 39699.972656
693.875244 4439.913574
745.803833 6418.289551
763.812744 24442.802734
773.801758 3636.745361
781.826843 10999.074219
791.807312 53999.40625
809.817871 24994.621094
END IONS
BEGIN IONS
SCANS=871
PEPMASS=953.72607
CHARGE=1
COLLISION_ENERGY=0.0
101.023933 17798.191406
113.023338 171316.78125
117.05732 43187.550781
131.033936 41892.765625
141.018295 254906.671875
159.028854 54626.980469
197.059647 54236.625
216.950851 33839.328125
223.062714 98167.328125
224.070648 45527.535156
232.945847 29943.484375
259.95694 76647.984375
309.948395 99606.40625
322.95636 144366.921875
323.964172 369744.1875
349.967102 91751.117188
350.975006 346329.34375
379.95401 179678.03125
448.852722 130497.359375
450.868835 120667.21875
476.871399 49650.035156
477.879883 67934.835938
478.862946 43243.925781
488.84729 44315.15625
506.857544 23058.667969
563.757874 26085.740234
576.765076 200863.265625
577.77301 79367.023438
591.752991 88719.414062
603.776367 33674.570312
604.783875 640834.0625
633.762512 371288.5625
702.660461 38778.285156
718.65625 125832.25
731.6875 3663206.25
732.690247 79489.71875
760.667053 150686.96875
773.700439 79429.867188
777.693542 1544347.625
818.722351 17544.498047
819.704468 65092.078125
827.709412 6330.436523
855.701782 15323.367188
871.69751 10579.174805
889.712585 41212.105469
899.694092 11404.280273
917.704163 122194.773438
935.715942 50404.410156
END IONS
nf_output/clustering/featuretable_reformatted_precursorintensity.csv 0000644 0000000 0000000 00000045300 14701257431 025613 0 ustar root root row ID,row m/z,row retention time,240807_pos_gutmls_working.mgf Peak area,240807_pos_phytomls_working.mgf Peak area,240820_posGlcA_standards_single_adduct_v2.mgf Peak area
1,163.075,0.0,0,0,0
2,391.284,0.0,0,0,0
3,413.266,0.0,0,0,0
4,429.24,0.0,0,0,0
5,198.075,0.0,0,0,0
6,199.083,0.0,0,0,0
7,229.093,0.0,0,0,0
8,295.117,0.0,0,0,0
9,299.125,0.0,0,0,0
10,180.99,0.0,0,0,0
11,297.082,0.0,0,0,0
12,127.039,0.0,0,0,0
13,149.059,0.0,0,0,0
14,176.08,0.0,0,0,0
15,289.154,0.0,0,0,0
16,104.071,0.0,0,0,0
17,118.086,0.0,0,0,0
18,129.066,0.0,0,0,0
19,184.985,0.0,0,0,0
20,186.983,0.0,0,0,0
21,184.985,0.0,0,0,0
22,152.047,0.0,0,0,0
23,165.065,0.0,0,0,0
24,181.071,0.0,0,0,0
25,539.16,0.0,0,0,0
26,336.053,0.0,0,0,0
27,450.321,0.0,0,0,0
28,255.157,0.0,0,0,0
29,171.026,0.0,0,0,0
30,152.047,0.0,0,0,0
31,167.056,0.0,0,0,0
32,355.087,0.0,0,0,0
33,189.038,0.0,0,0,0
34,205.012,0.0,0,0,0
35,167.07,0.0,0,0,0
36,149.059,0.0,0,0,0
37,231.122,0.0,0,0,0
38,489.357,0.0,0,0,0
39,471.346,0.0,0,0,0
40,511.339,0.0,0,0,0
41,453.336,0.0,0,0,0
42,197.154,0.0,0,0,0
43,205.06,0.0,0,0,0
44,206.067,0.0,0,0,0
45,433.108,0.0,0,0,0
46,228.049,0.0,0,0,0
47,411.126,0.0,0,0,0
48,244.023,0.0,0,0,0
49,270.053,0.0,0,0,0
50,271.06,0.0,0,0,0
51,563.095,0.0,0,0,0
52,293.042,0.0,0,0,0
53,273.076,0.0,0,0,0
54,255.065,0.0,0,0,0
55,291.086,0.0,0,0,0
56,273.075,0.0,0,0,0
57,255.065,0.0,0,0,0
58,307.081,0.0,0,0,0
59,289.07,0.0,0,0,0
60,635.137,0.0,0,0,0
61,271.06,0.0,0,0,0
62,394.142,0.0,0,0,0
63,395.149,0.0,0,0,0
64,811.273,0.0,0,0,0
65,417.131,0.0,0,0,0
66,789.291,0.0,0,0,0
67,433.105,0.0,0,0,0
68,443.097,0.0,0,0,0
69,581.186,0.0,0,0,0
70,603.168,0.0,0,0,0
71,619.142,0.0,0,0,0
72,144.102,0.0,0,0,0
73,309.178,0.0,0,0,0
74,166.084,0.0,0,0,0
75,287.197,0.0,0,0,0
76,169.086,0.0,0,0,0
77,359.147,0.0,0,0,0
78,133.065,0.0,0,0,0
79,206.044,0.0,0,0,0
80,205.195,0.0,0,0,0
81,445.404,0.0,0,0,0
82,265.143,0.0,0,0,0
83,247.132,0.0,0,0,0
84,551.262,0.0,0,0,0
85,287.125,0.0,0,0,0
86,229.122,0.0,0,0,0
87,529.28,0.0,0,0,0
88,303.099,0.0,0,0,0
89,567.235,0.0,0,0,0
90,324.136,0.0,0,0,0
91,325.143,0.0,0,0,0
92,358.142,0.0,0,0,0
93,359.149,0.0,0,0,0
94,341.138,0.0,0,0,0
95,381.131,0.0,0,0,0
96,397.105,0.0,0,0,0
97,459.092,0.0,0,0,0
98,519.201,0.0,0,0,0
99,501.19,0.0,0,0,0
100,197.154,0.0,0,0,0
101,130.065,0.0,0,0,0
102,175.123,0.0,0,0,0
103,387.195,0.0,0,0,0
104,245.081,0.0,0,0,0
105,265.05,0.0,0,0,0
106,156.069,0.0,0,0,0
107,313.145,0.0,0,0,0
108,164.02,0.0,0,0,0
109,186.002,0.0,0,0,0
110,198.141,0.0,0,0,0
111,435.245,0.0,0,0,0
112,203.095,0.0,0,0,0
113,204.102,0.0,0,0,0
114,186.091,0.0,0,0,0
115,254.058,0.0,0,0,0
116,255.065,0.0,0,0,0
117,487.341,0.0,0,0,0
118,527.334,0.0,0,0,0
119,469.331,0.0,0,0,0
120,516.127,0.0,0,0,0
121,517.134,0.0,0,0,0
122,499.123,0.0,0,0,0
123,539.116,0.0,0,0,0
124,121.065,0.0,0,0,0
125,103.054,0.0,0,0,0
126,163.038,0.0,0,0,0
127,227.177,0.0,0,0,0
128,216.042,0.0,0,0,0
129,217.05,0.0,0,0,0
130,433.092,0.0,0,0,0
131,271.06,0.0,0,0,0
132,290.175,0.0,0,0,0
133,543.321,0.0,0,0,0
134,327.147,0.0,0,0,0
135,328.154,0.0,0,0,0
136,410.173,0.0,0,0,0
137,411.18,0.0,0,0,0
138,446.085,0.0,0,0,0
139,447.092,0.0,0,0,0
140,915.159,0.0,0,0,0
141,469.074,0.0,0,0,0
142,466.148,0.0,0,0,0
143,449.144,0.0,0,0,0
144,955.284,0.0,0,0,0
145,489.137,0.0,0,0,0
146,431.134,0.0,0,0,0
147,505.111,0.0,0,0,0
148,135.08,0.0,0,0,0
149,184.986,0.0,0,0,0
150,153.127,0.0,0,0,0
151,163.075,0.0,0,0,0
152,284.068,0.0,0,0,0
153,285.076,0.0,0,0,0
154,591.126,0.0,0,0,0
155,307.058,0.0,0,0,0
156,306.206,0.0,0,0,0
157,633.387,0.0,0,0,0
158,328.188,0.0,0,0,0
159,611.405,0.0,0,0,0
160,344.162,0.0,0,0,0
161,327.107,0.0,0,0,0
162,675.19,0.0,0,0,0
163,354.095,0.0,0,0,0
164,355.102,0.0,0,0,0
165,731.179,0.0,0,0,0
166,377.084,0.0,0,0,0
167,372.157,0.0,0,0,0
168,373.165,0.0,0,0,0
169,355.153,0.0,0,0,0
170,767.304,0.0,0,0,0
171,395.147,0.0,0,0,0
172,337.143,0.0,0,0,0
173,411.12,0.0,0,0,0
174,657.07,0.0,0,0,0
175,147.044,0.0,0,0,0
176,171.138,0.0,0,0,0
177,153.127,0.0,0,0,0
178,341.269,0.0,0,0,0
179,219.174,0.0,0,0,0
180,254.058,0.0,0,0,0
181,255.065,0.0,0,0,0
182,531.105,0.0,0,0,0
183,277.047,0.0,0,0,0
184,293.021,0.0,0,0,0
185,308.222,0.0,0,0,0
186,637.419,0.0,0,0,0
187,330.204,0.0,0,0,0
188,615.437,0.0,0,0,0
189,354.095,0.0,0,0,0
190,355.102,0.0,0,0,0
191,377.084,0.0,0,0,0
192,368.126,0.0,0,0,0
193,369.133,0.0,0,0,0
194,759.241,0.0,0,0,0
195,391.115,0.0,0,0,0
196,407.089,0.0,0,0,0
197,417.118,0.0,0,0,0
198,855.211,0.0,0,0,0
199,439.1,0.0,0,0,0
200,381.097,0.0,0,0,0
201,833.229,0.0,0,0,0
202,455.074,0.0,0,0,0
203,187.993,0.0,0,0,0
204,222.068,0.0,0,0,0
205,223.075,0.0,0,0,0
206,245.057,0.0,0,0,0
207,445.143,0.0,0,0,0
208,233.154,0.0,0,0,0
209,215.142,0.0,0,0,0
210,271.06,0.0,0,0,0
211,295.129,0.0,0,0,0
212,317.111,0.0,0,0,0
213,589.25,0.0,0,0,0
214,333.085,0.0,0,0,0
215,300.063,0.0,0,0,0
216,301.071,0.0,0,0,0
217,623.116,0.0,0,0,0
218,323.053,0.0,0,0,0
219,415.321,0.0,0,0,0
220,397.31,0.0,0,0,0
221,379.3,0.0,0,0,0
222,517.316,0.0,0,0,0
223,499.305,0.0,0,0,0
224,539.298,0.0,0,0,0
225,481.295,0.0,0,0,0
226,555.272,0.0,0,0,0
227,147.068,0.0,0,0,0
228,130.065,0.0,0,0,0
229,137.059,0.0,0,0,0
230,165.055,0.0,0,0,0
231,147.044,0.0,0,0,0
232,214.111,0.0,0,0,0
233,215.118,0.0,0,0,0
234,271.096,0.0,0,0,0
235,563.168,0.0,0,0,0
236,293.078,0.0,0,0,0
237,309.052,0.0,0,0,0
238,579.142,0.0,0,0,0
239,294.183,0.0,0,0,0
240,277.179,0.0,0,0,0
241,317.172,0.0,0,0,0
242,259.169,0.0,0,0,0
243,333.146,0.0,0,0,0
244,471.347,0.0,0,0,0
245,453.336,0.0,0,0,0
246,963.668,0.0,0,0,0
247,493.329,0.0,0,0,0
248,941.687,0.0,0,0,0
249,610.19,0.0,0,0,0
250,611.197,0.0,0,0,0
251,593.186,0.0,0,0,0
252,633.179,0.0,0,0,0
253,649.153,0.0,0,0,0
254,163.075,0.0,0,0,0
255,367.094,0.0,0,0,0
256,345.112,0.0,0,0,0
257,383.068,0.0,0,0,0
258,257.081,0.0,0,0,0
259,290.09,0.0,0,0,0
260,291.098,0.0,0,0,0
261,273.086,0.0,0,0,0
262,603.17,0.0,0,0,0
263,313.079,0.0,0,0,0
264,581.188,0.0,0,0,0
265,329.053,0.0,0,0,0
266,619.144,0.0,0,0,0
267,302.079,0.0,0,0,0
268,303.086,0.0,0,0,0
269,371.149,0.0,0,0,0
270,393.131,0.0,0,0,0
271,448.101,0.0,0,0,0
272,449.108,0.0,0,0,0
273,897.208,0.0,0,0,0
274,471.201,0.0,0,0,0
275,493.183,0.0,0,0,0
276,957.505,0.0,0,0,0
277,997.498,0.0,0,0,0
278,149.107,0.0,0,0,0
279,152.047,0.0,0,0,0
280,153.055,0.0,0,0,0
281,179.107,0.0,0,0,0
282,161.096,0.0,0,0,0
283,225.149,0.0,0,0,0
284,270.053,0.0,0,0,0
285,271.06,0.0,0,0,0
286,286.048,0.0,0,0,0
287,287.055,0.0,0,0,0
288,319.045,0.0,0,0,0
289,354.095,0.0,0,0,0
290,355.102,0.0,0,0,0
291,377.084,0.0,0,0,0
292,403.139,0.0,0,0,0
293,827.252,0.0,0,0,0
294,425.121,0.0,0,0,0
295,441.095,0.0,0,0,0
296,843.226,0.0,0,0,0
297,457.368,0.0,0,0,0
298,439.357,0.0,0,0,0
299,541.192,0.0,0,0,0
300,523.18,0.0,0,0,0
301,563.174,0.0,0,0,0
302,579.147,0.0,0,0,0
303,127.039,0.0,0,0,0
304,300.29,0.0,0,0,0
305,282.279,0.0,0,0,0
306,322.272,0.0,0,0,0
307,167.034,0.0,0,0,0
308,149.023,0.0,0,0,0
309,228.079,0.0,0,0,0
310,229.086,0.0,0,0,0
311,285.137,0.0,0,0,0
312,286.144,0.0,0,0,0
313,593.262,0.0,0,0,0
314,308.126,0.0,0,0,0
315,571.28,0.0,0,0,0
316,324.1,0.0,0,0,0
317,325.191,0.0,0,0,0
318,649.375,0.0,0,0,0
319,417.118,0.0,0,0,0
320,855.211,0.0,0,0,0
321,439.1,0.0,0,0,0
322,833.229,0.0,0,0,0
323,455.074,0.0,0,0,0
324,449.108,0.0,0,0,0
325,919.19,0.0,0,0,0
326,471.09,0.0,0,0,0
327,487.064,0.0,0,0,0
328,479.082,0.0,0,0,0
329,611.161,0.0,0,0,0
330,633.143,0.0,0,0,0
331,273.258,0.0,0,0,0
332,154.086,0.0,0,0,0
333,136.075,0.0,0,0,0
334,192.042,0.0,0,0,0
335,178.035,0.0,0,0,0
336,377.046,0.0,0,0,0
337,200.017,0.0,0,0,0
338,355.064,0.0,0,0,0
339,215.991,0.0,0,0,0
340,192.042,0.0,0,0,0
341,193.05,0.0,0,0,0
342,215.031,0.0,0,0,0
343,206.058,0.0,0,0,0
344,207.065,0.0,0,0,0
345,229.047,0.0,0,0,0
346,205.195,0.0,0,0,0
347,273.258,0.0,0,0,0
348,482.121,0.0,0,0,0
349,483.129,0.0,0,0,0
350,505.111,0.0,0,0,0
351,564.127,0.0,0,0,0
352,565.134,0.0,0,0,0
353,547.123,0.0,0,0,0
354,587.116,0.0,0,0,0
355,687.286,0.0,0,0,0
356,709.268,0.0,0,0,0
357,725.242,0.0,0,0,0
358,162.032,0.0,0,0,0
359,163.039,0.0,0,0,0
360,227.177,0.0,0,0,0
361,273.076,0.0,0,0,0
362,285.221,0.0,0,0,0
363,286.048,0.0,0,0,0
364,287.055,0.0,0,0,0
365,409.149,0.0,0,0,0
366,839.273,0.0,0,0,0
367,431.131,0.0,0,0,0
368,447.105,0.0,0,0,0
369,425.144,0.0,0,0,0
370,871.263,0.0,0,0,0
371,447.126,0.0,0,0,0
372,441.139,0.0,0,0,0
373,903.253,0.0,0,0,0
374,463.121,0.0,0,0,0
375,479.095,0.0,0,0,0
376,597.181,0.0,0,0,0
377,619.163,0.0,0,0,0
378,635.137,0.0,0,0,0
379,295.189,0.0,0,0,0
380,265.118,0.0,0,0,0
381,247.107,0.0,0,0,0
382,551.211,0.0,0,0,0
383,287.1,0.0,0,0,0
384,529.229,0.0,0,0,0
385,303.074,0.0,0,0,0
386,300.063,0.0,0,0,0
387,301.071,0.0,0,0,0
388,302.043,0.0,0,0,0
389,303.05,0.0,0,0,0
390,307.081,0.0,0,0,0
391,271.06,0.0,0,0,0
392,374.1,0.0,0,0,0
393,375.107,0.0,0,0,0
394,771.19,0.0,0,0,0
395,397.089,0.0,0,0,0
396,413.063,0.0,0,0,0
397,787.164,0.0,0,0,0
398,451.284,0.0,0,0,0
399,923.543,0.0,0,0,0
400,473.266,0.0,0,0,0
401,901.561,0.0,0,0,0
402,597.394,0.0,0,0,0
403,610.19,0.0,0,0,0
404,611.197,0.0,0,0,0
405,633.179,0.0,0,0,0
406,625.213,0.0,0,0,0
407,647.195,0.0,0,0,0
408,232.121,0.0,0,0,0
409,233.128,0.0,0,0,0
410,487.232,0.0,0,0,0
411,255.11,0.0,0,0,0
412,465.25,0.0,0,0,0
413,271.084,0.0,0,0,0
414,255.157,0.0,0,0,0
415,103.038,0.0,0,0,0
416,143.031,0.0,0,0,0
417,138.091,0.0,0,0,0
418,120.08,0.0,0,0,0
419,187.058,0.0,0,0,0
420,178.053,0.0,0,0,0
421,377.081,0.0,0,0,0
422,200.035,0.0,0,0,0
423,355.099,0.0,0,0,0
424,232.118,0.0,0,0,0
425,214.107,0.0,0,0,0
426,485.211,0.0,0,0,0
427,254.1,0.0,0,0,0
428,196.097,0.0,0,0,0
429,463.229,0.0,0,0,0
430,270.074,0.0,0,0,0
431,360.042,0.0,0,0,0
432,156.99,0.0,0,0,0
433,124.039,0.0,0,0,0
434,129.066,0.0,0,0,0
435,139.039,0.0,0,0,0
436,177.016,0.0,0,0,0
437,163.039,0.0,0,0,0
438,238.084,0.0,0,0,0
439,239.091,0.0,0,0,0
440,221.08,0.0,0,0,0
441,104.071,0.0,0,0,0
442,126.053,0.0,0,0,0
443,152.047,0.0,0,0,0
444,156.102,0.0,0,0,0
445,159.04,0.0,0,0,0
446,167.056,0.0,0,0,0
447,189.038,0.0,0,0,0
448,333.105,0.0,0,0,0
449,168.042,0.0,0,0,0
450,375.053,0.0,0,0,0
451,199.021,0.0,0,0,0
452,567.168,0.0,0,0,0
453,295.079,0.0,0,0,0
454,458.166,0.0,0,0,0
455,937.306,0.0,0,0,0
456,480.148,0.0,0,0,0
457,496.122,0.0,0,0,0
458,197.154,0.0,0,0,0
459,279.157,0.0,0,0,0
460,171.026,0.0,0,0,0
461,160.097,0.0,0,0,0
462,341.168,0.0,0,0,0
463,182.079,0.0,0,0,0
464,319.186,0.0,0,0,0
465,357.142,0.0,0,0,0
466,173.021,0.0,0,0,0
467,195.003,0.0,0,0,0
468,345.035,0.0,0,0,0
469,177.098,0.0,0,0,0
470,159.087,0.0,0,0,0
471,199.08,0.0,0,0,0
472,457.17,0.0,0,0,0
473,230.096,0.0,0,0,0
474,481.166,0.0,0,0,0
475,252.078,0.0,0,0,0
476,459.184,0.0,0,0,0
477,253.093,0.0,0,0,0
478,275.075,0.0,0,0,0
479,217.072,0.0,0,0,0
480,163.039,0.0,0,0,0
481,110.037,0.0,0,0,0
482,120.066,0.0,0,0,0
483,102.054,0.0,0,0,0
484,143.034,0.0,0,0,0
485,180.99,0.0,0,0,0
486,154.027,0.0,0,0,0
487,219.048,0.0,0,0,0
488,258.11,0.0,0,0,0
489,537.195,0.0,0,0,0
490,280.092,0.0,0,0,0
491,515.213,0.0,0,0,0
492,375.129,0.0,0,0,0
493,357.117,0.0,0,0,0
494,771.232,0.0,0,0,0
495,397.111,0.0,0,0,0
496,749.25,0.0,0,0,0
497,413.084,0.0,0,0,0
498,457.112,0.0,0,0,0
499,479.094,0.0,0,0,0
500,123.055,0.0,0,0,0
501,245.103,0.0,0,0,0
502,127.039,0.0,0,0,0
503,136.043,0.0,0,0,0
504,102.034,0.0,0,0,0
505,181.026,0.0,0,0,0
506,347.095,0.0,0,0,0
507,185.042,0.0,0,0,0
508,127.039,0.0,0,0,0
509,325.113,0.0,0,0,0
510,175.108,0.0,0,0,0
511,157.097,0.0,0,0,0
512,197.09,0.0,0,0,0
513,203.053,0.0,0,0,0
514,246.137,0.0,0,0,0
515,247.144,0.0,0,0,0
516,515.263,0.0,0,0,0
517,269.126,0.0,0,0,0
518,493.281,0.0,0,0,0
519,285.1,0.0,0,0,0
520,531.237,0.0,0,0,0
521,505.176,0.0,0,0,0
522,487.165,0.0,0,0,0
523,527.158,0.0,0,0,0
524,165.069,0.0,0,0,0
525,187.051,0.0,0,0,0
526,167.07,0.0,0,0,0
527,149.059,0.0,0,0,0
528,180.033,0.0,0,0,0
529,162.021,0.0,0,0,0
530,202.014,0.0,0,0,0
531,183.086,0.0,0,0,0
532,165.075,0.0,0,0,0
533,387.147,0.0,0,0,0
534,205.068,0.0,0,0,0
535,147.065,0.0,0,0,0
536,198.003,0.0,0,0,0
537,209.128,0.0,0,0,0
538,231.11,0.0,0,0,0
539,417.25,0.0,0,0,0
540,259.092,0.0,0,0,0
541,539.16,0.0,0,0,0
542,281.074,0.0,0,0,0
543,517.178,0.0,0,0,0
544,297.048,0.0,0,0,0
545,269.101,0.0,0,0,0
546,595.2,0.0,0,0,0
547,309.094,0.0,0,0,0
548,573.218,0.0,0,0,0
549,325.068,0.0,0,0,0
550,121.064,0.0,0,0,0
551,149.06,0.0,0,0,0
552,193.099,0.0,0,0,0
553,175.108,0.0,0,0,0
554,371.19,0.0,0,0,0
555,197.09,0.0,0,0,0
556,177.102,0.0,0,0,0
557,199.084,0.0,0,0,0
558,353.197,0.0,0,0,0
559,183.051,0.0,0,0,0
560,365.095,0.0,0,0,0
561,433.113,0.0,0,0,0
562,449.108,0.0,0,0,0
563,465.103,0.0,0,0,0
564,951.18,0.0,0,0,0
565,487.085,0.0,0,0,0
566,267.136,0.0,0,0,0
567,159.026,0.0,0,0,0
568,152.047,0.0,0,0,0
569,153.055,0.0,0,0,0
570,180.052,0.0,0,0,0
571,202.034,0.0,0,0,0
572,347.149,0.0,0,0,0
573,329.138,0.0,0,0,0
574,311.128,0.0,0,0,0
575,581.186,0.0,0,0,0
576,603.168,0.0,0,0,0
577,619.142,0.0,0,0,0
578,609.181,0.0,0,0,0
579,631.163,0.0,0,0,0
580,139.052,0.0,0,0,0
581,160.133,0.0,0,0,0
582,167.056,0.0,0,0,0
583,355.087,0.0,0,0,0
584,189.038,0.0,0,0,0
585,333.105,0.0,0,0,0
586,291.086,0.0,0,0,0
587,273.075,0.0,0,0,0
588,603.147,0.0,0,0,0
589,298.115,0.0,0,0,0
590,423.092,0.0,0,0,0
591,445.074,0.0,0,0,0
592,138.055,0.0,0,0,0
593,297.085,0.0,0,0,0
594,160.037,0.0,0,0,0
595,102.034,0.0,0,0,0
596,275.103,0.0,0,0,0
597,243.099,0.0,0,0,0
598,115.038,0.0,0,0,0
599,155.034,0.0,0,0,0
600,143.106,0.0,0,0,0
601,151.037,0.0,0,0,0
602,210.075,0.0,0,0,0
603,211.083,0.0,0,0,0
604,245.077,0.0,0,0,0
605,227.066,0.0,0,0,0
606,511.128,0.0,0,0,0
607,267.059,0.0,0,0,0
608,209.056,0.0,0,0,0
609,283.033,0.0,0,0,0
610,373.112,0.0,0,0,0
611,413.105,0.0,0,0,0
612,429.079,0.0,0,0,0
613,667.229,0.0,0,0,0
614,649.218,0.0,0,0,0
615,689.211,0.0,0,0,0
616,255.157,0.0,0,0,0
617,122.027,0.0,0,0,0
618,124.076,0.0,0,0,0
619,168.102,0.0,0,0,0
620,150.091,0.0,0,0,0
621,188.176,0.0,0,0,0
622,411.075,0.0,0,0,0
623,217.032,0.0,0,0,0
624,196.074,0.0,0,0,0
625,201.984,0.0,0,0,0
626,254.088,0.0,0,0,0
627,529.151,0.0,0,0,0
628,276.07,0.0,0,0,0
629,218.067,0.0,0,0,0
630,507.169,0.0,0,0,0
631,259.104,0.0,0,0,0
632,539.182,0.0,0,0,0
633,281.086,0.0,0,0,0
634,517.2,0.0,0,0,0
635,823.411,0.0,0,0,0
636,845.393,0.0,0,0,0
637,183.065,0.0,0,0,0
638,165.054,0.0,0,0,0
639,387.105,0.0,0,0,0
640,205.047,0.0,0,0,0
641,190.111,0.0,0,0,0
642,191.118,0.0,0,0,0
643,403.21,0.0,0,0,0
644,381.229,0.0,0,0,0
645,341.087,0.0,0,0,0
646,703.148,0.0,0,0,0
647,363.069,0.0,0,0,0
648,681.166,0.0,0,0,0
649,419.134,0.0,0,0,0
650,401.123,0.0,0,0,0
651,859.242,0.0,0,0,0
652,441.116,0.0,0,0,0
653,457.09,0.0,0,0,0
654,465.103,0.0,0,0,0
655,487.085,0.0,0,0,0
656,187.039,0.0,0,0,0
657,395.053,0.0,0,0,0
658,373.071,0.0,0,0,0
659,411.027,0.0,0,0,0
660,173.096,0.0,0,0,0
661,268.037,0.0,0,0,0
662,269.044,0.0,0,0,0
663,559.064,0.0,0,0,0
664,291.026,0.0,0,0,0
665,303.159,0.0,0,0,0
666,285.148,0.0,0,0,0
667,627.293,0.0,0,0,0
668,325.141,0.0,0,0,0
669,267.138,0.0,0,0,0
670,605.311,0.0,0,0,0
671,336.123,0.0,0,0,0
672,301.109,0.0,0,0,0
673,433.113,0.0,0,0,0
674,887.201,0.0,0,0,0
675,455.095,0.0,0,0,0
676,865.219,0.0,0,0,0
677,539.097,0.0,0,0,0
678,959.521,0.0,0,0,0
679,981.503,0.0,0,0,0
680,189.079,0.0,0,0,0
681,190.086,0.0,0,0,0
682,194.081,0.0,0,0,0
683,176.07,0.0,0,0,0
684,409.137,0.0,0,0,0
685,216.063,0.0,0,0,0
686,387.155,0.0,0,0,0
687,232.037,0.0,0,0,0
688,198.053,0.0,0,0,0
689,199.06,0.0,0,0,0
690,163.039,0.0,0,0,0
691,208.097,0.0,0,0,0
692,190.086,0.0,0,0,0
693,230.079,0.0,0,0,0
694,415.186,0.0,0,0,0
695,246.053,0.0,0,0,0
696,224.068,0.0,0,0,0
697,225.076,0.0,0,0,0
698,207.065,0.0,0,0,0
699,471.126,0.0,0,0,0
700,449.144,0.0,0,0,0
701,274.084,0.0,0,0,0
702,275.091,0.0,0,0,0
703,302.043,0.0,0,0,0
704,303.05,0.0,0,0,0
705,332.092,0.0,0,0,0
706,665.191,0.0,0,0,0
707,373.128,0.0,0,0,0
708,355.117,0.0,0,0,0
709,767.231,0.0,0,0,0
710,395.11,0.0,0,0,0
711,337.107,0.0,0,0,0
712,411.084,0.0,0,0,0
713,783.205,0.0,0,0,0
714,436.137,0.0,0,0,0
715,437.144,0.0,0,0,0
716,459.126,0.0,0,0,0
717,475.1,0.0,0,0,0
718,446.121,0.0,0,0,0
719,447.129,0.0,0,0,0
720,429.117,0.0,0,0,0
721,915.232,0.0,0,0,0
722,469.111,0.0,0,0,0
723,893.25,0.0,0,0,0
724,485.084,0.0,0,0,0
725,931.206,0.0,0,0,0
726,268.074,0.0,0,0,0
727,269.081,0.0,0,0,0
728,559.136,0.0,0,0,0
729,291.063,0.0,0,0,0
730,307.037,0.0,0,0,0
731,291.086,0.0,0,0,0
732,255.065,0.0,0,0,0
733,413.329,0.0,0,0,0
734,414.337,0.0,0,0,0
735,396.326,0.0,0,0,0
736,446.121,0.0,0,0,0
737,447.129,0.0,0,0,0
738,915.232,0.0,0,0,0
739,469.111,0.0,0,0,0
740,485.084,0.0,0,0,0
741,515.228,0.0,0,0,0
742,497.216,0.0,0,0,0
743,537.209,0.0,0,0,0
744,553.183,0.0,0,0,0
745,559.327,0.0,0,0,0
746,581.308,0.0,0,0,0
747,597.282,0.0,0,0,0
748,245.063,0.0,0,0,0
749,259.079,0.0,0,0,0
750,270.118,0.0,0,0,0
751,286.092,0.0,0,0,0
752,300.071,0.0,0,0,0
753,302.123,0.0,0,0,0
754,310.092,0.0,0,0,0
755,310.092,0.0,0,0,0
756,316.103,0.0,0,0,0
757,321.097,0.0,0,0,0
758,328.103,0.0,0,0,0
759,330.118,0.0,0,0,0
760,330.118,0.0,0,0,0
761,332.134,0.0,0,0,0
762,337.053,0.0,0,0,0
763,339.071,0.0,0,0,0
764,339.155,0.0,0,0,0
765,344.17,0.0,0,0,0
766,348.083,0.0,0,0,0
767,348.093,0.0,0,0,0
768,348.129,0.0,0,0,0
769,348.129,0.0,0,0,0
770,353.087,0.0,0,0,0
771,353.134,0.0,0,0,0
772,353.134,0.0,0,0,0
773,353.134,0.0,0,0,0
774,354.118,0.0,0,0,0
775,357.082,0.0,0,0,0
776,359.097,0.0,0,0,0
777,364.139,0.0,0,0,0
778,369.129,0.0,0,0,0
779,369.129,0.0,0,0,0
780,371.097,0.0,0,0,0
781,374.108,0.0,0,0,0
782,374.108,0.0,0,0,0
783,376.124,0.0,0,0,0
784,377.101,0.0,0,0,0
785,388.124,0.0,0,0,0
786,390.135,0.0,0,0,0
787,390.139,0.0,0,0,0
788,394.15,0.0,0,0,0
789,395.145,0.0,0,0,0
790,400.196,0.0,0,0,0
791,402.139,0.0,0,0,0
792,405.082,0.0,0,0,0
793,405.118,0.0,0,0,0
794,405.118,0.0,0,0,0
795,405.118,0.0,0,0,0
796,405.118,0.0,0,0,0
797,406.126,0.0,0,0,0
798,416.155,0.0,0,0,0
799,419.134,0.0,0,0,0
800,422.181,0.0,0,0,0
801,431.097,0.0,0,0,0
802,431.097,0.0,0,0,0
803,431.097,0.0,0,0,0
804,432.202,0.0,0,0,0
805,436.196,0.0,0,0,0
806,447.092,0.0,0,0,0
807,447.092,0.0,0,0,0
808,447.092,0.0,0,0,0
809,447.092,0.0,0,0,0
810,447.092,0.0,0,0,0
811,447.201,0.0,0,0,0
812,448.209,0.0,0,0,0
813,449.108,0.0,0,0,0
814,449.108,0.0,0,0,0
815,449.217,0.0,0,0,0
816,450.139,0.0,0,0,0
817,454.15,0.0,0,0,0
818,461.108,0.0,0,0,0
819,462.113,0.0,0,0,0
820,463.087,0.0,0,0,0
821,463.087,0.0,0,0,0
822,463.087,0.0,0,0,0
823,465.212,0.0,0,0,0
824,465.212,0.0,0,0,0
825,471.222,0.0,0,0,0
826,472.217,0.0,0,0,0
827,472.218,0.0,0,0,0
828,475.233,0.0,0,0,0
829,475.269,0.0,0,0,0
830,477.103,0.0,0,0,0
831,477.103,0.0,0,0,0
832,479.082,0.0,0,0,0
833,479.082,0.0,0,0,0
834,479.118,0.0,0,0,0
835,479.118,0.0,0,0,0
836,479.118,0.0,0,0,0
837,480.223,0.0,0,0,0
838,486.972,0.0,0,0,0
839,495.077,0.0,0,0,0
840,501.248,0.0,0,0,0
841,507.259,0.0,0,0,0
842,511.054,0.0,0,0,0
843,512.227,0.0,0,0,0
844,512.285,0.0,0,0,0
845,512.285,0.0,0,0,0
846,512.322,0.0,0,0,0
847,514.338,0.0,0,0,0
848,527.049,0.0,0,0,0
849,527.049,0.0,0,0,0
850,539.249,0.0,0,0,0
851,545.165,0.0,0,0,0
852,553.337,0.0,0,0,0
853,553.337,0.0,0,0,0
854,569.332,0.0,0,0,0
855,569.332,0.0,0,0,0
856,569.332,0.0,0,0,0
857,577.373,0.0,0,0,0
858,585.327,0.0,0,0,0
859,585.327,0.0,0,0,0
860,586.358,0.0,0,0,0
861,598.213,0.0,0,0,0
862,602.353,0.0,0,0,0
863,620.128,0.0,0,0,0
864,626.353,0.0,0,0,0
865,626.354,0.0,0,0,0
866,626.354,0.0,0,0,0
867,647.379,0.0,0,0,0
868,647.379,0.0,0,0,0
869,661.395,0.0,0,0,0
870,827.829,0.0,0,0,0
871,953.726,0.0,0,0,0
nf_output/clustering/clustersummary.tsv 0000644 0000000 0000000 00000062536 14701257404 017633 0 ustar root root cluster index number of spectra parent mass precursor charge precursor mass sum(precursor intensity) RTMean
1 1 163.075 0 163.075 0 0.0
2 1 391.284 1 391.284 0 0.0
3 1 413.266 1 413.266 0 0.0
4 1 429.24 1 429.24 0 0.0
5 1 198.075 1 198.075 0 0.0
6 1 199.083 0 199.083 0 0.0
7 1 229.093 0 229.093 0 0.0
8 1 295.117 1 295.117 0 0.0
9 1 299.125 1 299.125 0 0.0
10 1 180.99 0 180.99 0 0.0
11 1 297.082 1 297.082 0 0.0
12 1 127.039 0 127.039 0 0.0
13 1 149.059 1 149.059 0 0.0
14 1 176.08 0 176.08 0 0.0
15 1 289.154 0 289.154 0 0.0
16 1 104.071 0 104.071 0 0.0
17 1 118.086 0 118.086 0 0.0
18 1 129.066 0 129.066 0 0.0
19 1 184.985 1 184.985 0 0.0
20 1 186.983 0 186.983 0 0.0
21 1 184.985 0 184.985 0 0.0
22 1 152.047 1 152.047 0 0.0
23 1 165.065 0 165.065 0 0.0
24 1 181.071 1 181.071 0 0.0
25 1 539.16 0 539.16 0 0.0
26 1 336.053 0 336.053 0 0.0
27 1 450.321 1 450.321 0 0.0
28 1 255.157 1 255.157 0 0.0
29 1 171.026 1 171.026 0 0.0
30 1 152.047 1 152.047 0 0.0
31 1 167.056 1 167.056 0 0.0
32 1 355.087 1 355.087 0 0.0
33 1 189.038 1 189.038 0 0.0
34 1 205.012 0 205.012 0 0.0
35 1 167.07 1 167.07 0 0.0
36 1 149.059 1 149.059 0 0.0
37 1 231.122 1 231.122 0 0.0
38 1 489.357 1 489.357 0 0.0
39 1 471.346 1 471.346 0 0.0
40 1 511.339 1 511.339 0 0.0
41 1 453.336 1 453.336 0 0.0
42 1 197.154 1 197.154 0 0.0
43 1 205.06 0 205.06 0 0.0
44 1 206.067 1 206.067 0 0.0
45 1 433.108 0 433.108 0 0.0
46 1 228.049 1 228.049 0 0.0
47 1 411.126 1 411.126 0 0.0
48 1 244.023 0 244.023 0 0.0
49 1 270.053 0 270.053 0 0.0
50 1 271.06 1 271.06 0 0.0
51 1 563.095 1 563.095 0 0.0
52 1 293.042 0 293.042 0 0.0
53 1 273.076 1 273.076 0 0.0
54 1 255.065 0 255.065 0 0.0
55 1 291.086 1 291.086 0 0.0
56 1 273.075 1 273.075 0 0.0
57 1 255.065 0 255.065 0 0.0
58 1 307.081 1 307.081 0 0.0
59 1 289.07 0 289.07 0 0.0
60 1 635.137 1 635.137 0 0.0
61 1 271.06 1 271.06 0 0.0
62 1 394.142 0 394.142 0 0.0
63 1 395.149 1 395.149 0 0.0
64 1 811.273 1 811.273 0 0.0
65 1 417.131 0 417.131 0 0.0
66 1 789.291 1 789.291 0 0.0
67 1 433.105 0 433.105 0 0.0
68 1 443.097 1 443.097 0 0.0
69 1 581.186 1 581.186 0 0.0
70 1 603.168 1 603.168 0 0.0
71 1 619.142 1 619.142 0 0.0
72 1 144.102 0 144.102 0 0.0
73 1 309.178 1 309.178 0 0.0
74 1 166.084 1 166.084 0 0.0
75 1 287.197 1 287.197 0 0.0
76 1 169.086 0 169.086 0 0.0
77 1 359.147 1 359.147 0 0.0
78 1 133.065 1 133.065 0 0.0
79 1 206.044 1 206.044 0 0.0
80 1 205.195 0 205.195 0 0.0
81 1 445.404 1 445.404 0 0.0
82 1 265.143 1 265.143 0 0.0
83 1 247.132 1 247.132 0 0.0
84 1 551.262 1 551.262 0 0.0
85 1 287.125 1 287.125 0 0.0
86 1 229.122 1 229.122 0 0.0
87 1 529.28 1 529.28 0 0.0
88 1 303.099 1 303.099 0 0.0
89 1 567.235 1 567.235 0 0.0
90 1 324.136 0 324.136 0 0.0
91 1 325.143 1 325.143 0 0.0
92 1 358.142 0 358.142 0 0.0
93 1 359.149 1 359.149 0 0.0
94 1 341.138 1 341.138 0 0.0
95 1 381.131 1 381.131 0 0.0
96 1 397.105 1 397.105 0 0.0
97 1 459.092 1 459.092 0 0.0
98 1 519.201 1 519.201 0 0.0
99 1 501.19 1 501.19 0 0.0
100 1 197.154 1 197.154 0 0.0
101 1 130.065 1 130.065 0 0.0
102 1 175.123 1 175.123 0 0.0
103 1 387.195 1 387.195 0 0.0
104 1 245.081 1 245.081 0 0.0
105 1 265.05 1 265.05 0 0.0
106 1 156.069 0 156.069 0 0.0
107 1 313.145 1 313.145 0 0.0
108 1 164.02 1 164.02 0 0.0
109 1 186.002 1 186.002 0 0.0
110 1 198.141 1 198.141 0 0.0
111 1 435.245 0 435.245 0 0.0
112 1 203.095 0 203.095 0 0.0
113 1 204.102 1 204.102 0 0.0
114 1 186.091 1 186.091 0 0.0
115 1 254.058 0 254.058 0 0.0
116 1 255.065 1 255.065 0 0.0
117 1 487.341 1 487.341 0 0.0
118 1 527.334 1 527.334 0 0.0
119 1 469.331 1 469.331 0 0.0
120 1 516.127 0 516.127 0 0.0
121 1 517.134 1 517.134 0 0.0
122 1 499.123 1 499.123 0 0.0
123 1 539.116 1 539.116 0 0.0
124 1 121.065 1 121.065 0 0.0
125 1 103.054 0 103.054 0 0.0
126 1 163.038 1 163.038 0 0.0
127 1 227.177 1 227.177 0 0.0
128 1 216.042 0 216.042 0 0.0
129 1 217.05 1 217.05 0 0.0
130 1 433.092 0 433.092 0 0.0
131 1 271.06 1 271.06 0 0.0
132 1 290.175 1 290.175 0 0.0
133 1 543.321 2 272.16 0 0.0
134 1 327.147 0 327.147 0 0.0
135 1 328.154 1 328.154 0 0.0
136 1 410.173 0 410.173 0 0.0
137 1 411.18 1 411.18 0 0.0
138 1 446.085 1 446.085 0 0.0
139 1 447.092 1 447.092 0 0.0
140 1 915.159 1 915.159 0 0.0
141 1 469.074 1 469.074 0 0.0
142 1 466.148 1 466.148 0 0.0
143 1 449.144 1 449.144 0 0.0
144 1 955.284 1 955.284 0 0.0
145 1 489.137 1 489.137 0 0.0
146 1 431.134 0 431.134 0 0.0
147 1 505.111 1 505.111 0 0.0
148 1 135.08 0 135.08 0 0.0
149 1 184.986 1 184.986 0 0.0
150 1 153.127 0 153.127 0 0.0
151 1 163.075 1 163.075 0 0.0
152 1 284.068 0 284.068 0 0.0
153 1 285.076 1 285.076 0 0.0
154 1 591.126 1 591.126 0 0.0
155 1 307.058 0 307.058 0 0.0
156 1 306.206 1 306.206 0 0.0
157 1 633.387 1 633.387 0 0.0
158 1 328.188 1 328.188 0 0.0
159 1 611.405 1 611.405 0 0.0
160 1 344.162 0 344.162 0 0.0
161 1 327.107 1 327.107 0 0.0
162 1 675.19 1 675.19 0 0.0
163 1 354.095 0 354.095 0 0.0
164 1 355.102 1 355.102 0 0.0
165 1 731.179 1 731.179 0 0.0
166 1 377.084 1 377.084 0 0.0
167 1 372.157 0 372.157 0 0.0
168 1 373.165 1 373.165 0 0.0
169 1 355.153 1 355.153 0 0.0
170 1 767.304 1 767.304 0 0.0
171 1 395.147 1 395.147 0 0.0
172 1 337.143 0 337.143 0 0.0
173 1 411.12 1 411.12 0 0.0
174 1 657.07 1 657.07 0 0.0
175 1 147.044 1 147.044 0 0.0
176 1 171.138 1 171.138 0 0.0
177 1 153.127 1 153.127 0 0.0
178 1 341.269 1 341.269 0 0.0
179 1 219.174 1 219.174 0 0.0
180 1 254.058 0 254.058 0 0.0
181 1 255.065 1 255.065 0 0.0
182 1 531.105 1 531.105 0 0.0
183 1 277.047 0 277.047 0 0.0
184 1 293.021 1 293.021 0 0.0
185 1 308.222 1 308.222 0 0.0
186 1 637.419 1 637.419 0 0.0
187 1 330.204 1 330.204 0 0.0
188 1 615.437 1 615.437 0 0.0
189 1 354.095 0 354.095 0 0.0
190 1 355.102 1 355.102 0 0.0
191 1 377.084 1 377.084 0 0.0
192 1 368.126 0 368.126 0 0.0
193 1 369.133 1 369.133 0 0.0
194 1 759.241 1 759.241 0 0.0
195 1 391.115 1 391.115 0 0.0
196 1 407.089 1 407.089 0 0.0
197 1 417.118 1 417.118 0 0.0
198 1 855.211 1 855.211 0 0.0
199 1 439.1 1 439.1 0 0.0
200 1 381.097 0 381.097 0 0.0
201 1 833.229 1 833.229 0 0.0
202 1 455.074 1 455.074 0 0.0
203 1 187.993 0 187.993 0 0.0
204 1 222.068 0 222.068 0 0.0
205 1 223.075 1 223.075 0 0.0
206 1 245.057 0 245.057 0 0.0
207 1 445.143 1 445.143 0 0.0
208 1 233.154 1 233.154 0 0.0
209 1 215.142 1 215.142 0 0.0
210 1 271.06 1 271.06 0 0.0
211 1 295.129 1 295.129 0 0.0
212 1 317.111 0 317.111 0 0.0
213 1 589.25 1 589.25 0 0.0
214 1 333.085 0 333.085 0 0.0
215 1 300.063 0 300.063 0 0.0
216 1 301.071 1 301.071 0 0.0
217 1 623.116 1 623.116 0 0.0
218 1 323.053 0 323.053 0 0.0
219 1 415.321 1 415.321 0 0.0
220 1 397.31 1 397.31 0 0.0
221 1 379.3 1 379.3 0 0.0
222 1 517.316 1 517.316 0 0.0
223 1 499.305 1 499.305 0 0.0
224 1 539.298 0 539.298 0 0.0
225 1 481.295 1 481.295 0 0.0
226 1 555.272 1 555.272 0 0.0
227 1 147.068 1 147.068 0 0.0
228 1 130.065 0 130.065 0 0.0
229 1 137.059 1 137.059 0 0.0
230 1 165.055 0 165.055 0 0.0
231 1 147.044 1 147.044 0 0.0
232 1 214.111 0 214.111 0 0.0
233 1 215.118 1 215.118 0 0.0
234 1 271.096 1 271.096 0 0.0
235 1 563.168 1 563.168 0 0.0
236 1 293.078 1 293.078 0 0.0
237 1 309.052 1 309.052 0 0.0
238 1 579.142 1 579.142 0 0.0
239 1 294.183 0 294.183 0 0.0
240 1 277.179 1 277.179 0 0.0
241 1 317.172 1 317.172 0 0.0
242 1 259.169 1 259.169 0 0.0
243 1 333.146 1 333.146 0 0.0
244 1 471.347 1 471.347 0 0.0
245 1 453.336 1 453.336 0 0.0
246 1 963.668 1 963.668 0 0.0
247 1 493.329 0 493.329 0 0.0
248 1 941.687 1 941.687 0 0.0
249 1 610.19 1 610.19 0 0.0
250 1 611.197 1 611.197 0 0.0
251 1 593.186 1 593.186 0 0.0
252 1 633.179 1 633.179 0 0.0
253 1 649.153 1 649.153 0 0.0
254 1 163.075 0 163.075 0 0.0
255 1 367.094 1 367.094 0 0.0
256 1 345.112 1 345.112 0 0.0
257 1 383.068 1 383.068 0 0.0
258 1 257.081 1 257.081 0 0.0
259 1 290.09 0 290.09 0 0.0
260 1 291.098 1 291.098 0 0.0
261 1 273.086 1 273.086 0 0.0
262 1 603.17 1 603.17 0 0.0
263 1 313.079 1 313.079 0 0.0
264 1 581.188 1 581.188 0 0.0
265 1 329.053 1 329.053 0 0.0
266 1 619.144 1 619.144 0 0.0
267 1 302.079 0 302.079 0 0.0
268 1 303.086 1 303.086 0 0.0
269 1 371.149 1 371.149 0 0.0
270 1 393.131 1 393.131 0 0.0
271 1 448.101 0 448.101 0 0.0
272 1 449.108 1 449.108 0 0.0
273 1 897.208 1 897.208 0 0.0
274 1 471.201 1 471.201 0 0.0
275 1 493.183 1 493.183 0 0.0
276 1 957.505 1 957.505 0 0.0
277 1 997.498 1 997.498 0 0.0
278 1 149.107 1 149.107 0 0.0
279 1 152.047 1 152.047 0 0.0
280 1 153.055 0 153.055 0 0.0
281 1 179.107 1 179.107 0 0.0
282 1 161.096 0 161.096 0 0.0
283 1 225.149 1 225.149 0 0.0
284 1 270.053 0 270.053 0 0.0
285 1 271.06 1 271.06 0 0.0
286 1 286.048 0 286.048 0 0.0
287 1 287.055 1 287.055 0 0.0
288 1 319.045 1 319.045 0 0.0
289 1 354.095 0 354.095 0 0.0
290 1 355.102 1 355.102 0 0.0
291 1 377.084 1 377.084 0 0.0
292 1 403.139 1 403.139 0 0.0
293 1 827.252 1 827.252 0 0.0
294 1 425.121 1 425.121 0 0.0
295 1 441.095 1 441.095 0 0.0
296 1 843.226 0 843.226 0 0.0
297 1 457.368 1 457.368 0 0.0
298 1 439.357 1 439.357 0 0.0
299 1 541.192 1 541.192 0 0.0
300 1 523.18 1 523.18 0 0.0
301 1 563.174 1 563.174 0 0.0
302 1 579.147 1 579.147 0 0.0
303 1 127.039 1 127.039 0 0.0
304 1 300.29 1 300.29 0 0.0
305 1 282.279 1 282.279 0 0.0
306 1 322.272 1 322.272 0 0.0
307 1 167.034 0 167.034 0 0.0
308 1 149.023 1 149.023 0 0.0
309 1 228.079 1 228.079 0 0.0
310 1 229.086 1 229.086 0 0.0
311 1 285.137 0 285.137 0 0.0
312 1 286.144 1 286.144 0 0.0
313 1 593.262 1 593.262 0 0.0
314 1 308.126 1 308.126 0 0.0
315 1 571.28 1 571.28 0 0.0
316 1 324.1 0 324.1 0 0.0
317 1 325.191 1 325.191 0 0.0
318 1 649.375 0 649.375 0 0.0
319 1 417.118 1 417.118 0 0.0
320 1 855.211 1 855.211 0 0.0
321 1 439.1 1 439.1 0 0.0
322 1 833.229 1 833.229 0 0.0
323 1 455.074 1 455.074 0 0.0
324 1 449.108 1 449.108 0 0.0
325 1 919.19 1 919.19 0 0.0
326 1 471.09 1 471.09 0 0.0
327 1 487.064 1 487.064 0 0.0
328 1 479.082 1 479.082 0 0.0
329 1 611.161 1 611.161 0 0.0
330 1 633.143 1 633.143 0 0.0
331 1 273.258 1 273.258 0 0.0
332 1 154.086 0 154.086 0 0.0
333 1 136.075 1 136.075 0 0.0
334 1 192.042 0 192.042 0 0.0
335 1 178.035 1 178.035 0 0.0
336 1 377.046 0 377.046 0 0.0
337 1 200.017 0 200.017 0 0.0
338 1 355.064 1 355.064 0 0.0
339 1 215.991 0 215.991 0 0.0
340 1 192.042 0 192.042 0 0.0
341 1 193.05 1 193.05 0 0.0
342 1 215.031 1 215.031 0 0.0
343 1 206.058 0 206.058 0 0.0
344 1 207.065 1 207.065 0 0.0
345 1 229.047 0 229.047 0 0.0
346 1 205.195 1 205.195 0 0.0
347 1 273.258 1 273.258 0 0.0
348 1 482.121 0 482.121 0 0.0
349 1 483.129 0 483.129 0 0.0
350 1 505.111 1 505.111 0 0.0
351 1 564.127 0 564.127 0 0.0
352 1 565.134 1 565.134 0 0.0
353 1 547.123 1 547.123 0 0.0
354 1 587.116 1 587.116 0 0.0
355 1 687.286 1 687.286 0 0.0
356 1 709.268 1 709.268 0 0.0
357 1 725.242 1 725.242 0 0.0
358 1 162.032 0 162.032 0 0.0
359 1 163.039 1 163.039 0 0.0
360 1 227.177 1 227.177 0 0.0
361 1 273.076 1 273.076 0 0.0
362 1 285.221 0 285.221 0 0.0
363 1 286.048 0 286.048 0 0.0
364 1 287.055 1 287.055 0 0.0
365 1 409.149 1 409.149 0 0.0
366 1 839.273 1 839.273 0 0.0
367 1 431.131 1 431.131 0 0.0
368 1 447.105 1 447.105 0 0.0
369 1 425.144 0 425.144 0 0.0
370 1 871.263 1 871.263 0 0.0
371 1 447.126 0 447.126 0 0.0
372 1 441.139 1 441.139 0 0.0
373 1 903.253 1 903.253 0 0.0
374 1 463.121 1 463.121 0 0.0
375 1 479.095 1 479.095 0 0.0
376 1 597.181 1 597.181 0 0.0
377 1 619.163 1 619.163 0 0.0
378 1 635.137 1 635.137 0 0.0
379 1 295.189 1 295.189 0 0.0
380 1 265.118 1 265.118 0 0.0
381 1 247.107 0 247.107 0 0.0
382 1 551.211 1 551.211 0 0.0
383 1 287.1 1 287.1 0 0.0
384 1 529.229 1 529.229 0 0.0
385 1 303.074 1 303.074 0 0.0
386 1 300.063 0 300.063 0 0.0
387 1 301.071 1 301.071 0 0.0
388 1 302.043 0 302.043 0 0.0
389 1 303.05 1 303.05 0 0.0
390 1 307.081 1 307.081 0 0.0
391 1 271.06 1 271.06 0 0.0
392 1 374.1 0 374.1 0 0.0
393 1 375.107 1 375.107 0 0.0
394 1 771.19 1 771.19 0 0.0
395 1 397.089 1 397.089 0 0.0
396 1 413.063 1 413.063 0 0.0
397 1 787.164 1 787.164 0 0.0
398 1 451.284 1 451.284 0 0.0
399 1 923.543 1 923.543 0 0.0
400 1 473.266 1 473.266 0 0.0
401 1 901.561 1 901.561 0 0.0
402 1 597.394 1 597.394 0 0.0
403 1 610.19 0 610.19 0 0.0
404 1 611.197 1 611.197 0 0.0
405 1 633.179 1 633.179 0 0.0
406 1 625.213 1 625.213 0 0.0
407 1 647.195 1 647.195 0 0.0
408 1 232.121 0 232.121 0 0.0
409 1 233.128 1 233.128 0 0.0
410 1 487.232 1 487.232 0 0.0
411 1 255.11 1 255.11 0 0.0
412 1 465.25 1 465.25 0 0.0
413 1 271.084 1 271.084 0 0.0
414 1 255.157 1 255.157 0 0.0
415 1 103.038 1 103.038 0 0.0
416 1 143.031 0 143.031 0 0.0
417 1 138.091 1 138.091 0 0.0
418 1 120.08 1 120.08 0 0.0
419 1 187.058 0 187.058 0 0.0
420 1 178.053 1 178.053 0 0.0
421 1 377.081 1 377.081 0 0.0
422 1 200.035 0 200.035 0 0.0
423 1 355.099 1 355.099 0 0.0
424 1 232.118 1 232.118 0 0.0
425 1 214.107 1 214.107 0 0.0
426 1 485.211 1 485.211 0 0.0
427 1 254.1 1 254.1 0 0.0
428 1 196.097 1 196.097 0 0.0
429 1 463.229 1 463.229 0 0.0
430 1 270.074 1 270.074 0 0.0
431 1 360.042 1 360.042 0 0.0
432 1 156.99 1 156.99 0 0.0
433 1 124.039 1 124.039 0 0.0
434 1 129.066 1 129.066 0 0.0
435 1 139.039 1 139.039 0 0.0
436 1 177.016 0 177.016 0 0.0
437 1 163.039 1 163.039 0 0.0
438 1 238.084 0 238.084 0 0.0
439 1 239.091 1 239.091 0 0.0
440 1 221.08 1 221.08 0 0.0
441 1 104.071 1 104.071 0 0.0
442 1 126.053 1 126.053 0 0.0
443 1 152.047 1 152.047 0 0.0
444 1 156.102 0 156.102 0 0.0
445 1 159.04 0 159.04 0 0.0
446 1 167.056 1 167.056 0 0.0
447 1 189.038 0 189.038 0 0.0
448 1 333.105 1 333.105 0 0.0
449 1 168.042 0 168.042 0 0.0
450 1 375.053 1 375.053 0 0.0
451 1 199.021 0 199.021 0 0.0
452 1 567.168 1 567.168 0 0.0
453 1 295.079 1 295.079 0 0.0
454 1 458.166 1 458.166 0 0.0
455 1 937.306 1 937.306 0 0.0
456 1 480.148 1 480.148 0 0.0
457 1 496.122 1 496.122 0 0.0
458 1 197.154 1 197.154 0 0.0
459 1 279.157 0 279.157 0 0.0
460 1 171.026 1 171.026 0 0.0
461 1 160.097 1 160.097 0 0.0
462 1 341.168 1 341.168 0 0.0
463 1 182.079 1 182.079 0 0.0
464 1 319.186 1 319.186 0 0.0
465 1 357.142 0 357.142 0 0.0
466 1 173.021 0 173.021 0 0.0
467 1 195.003 1 195.003 0 0.0
468 1 345.035 1 345.035 0 0.0
469 1 177.098 0 177.098 0 0.0
470 1 159.087 0 159.087 0 0.0
471 1 199.08 0 199.08 0 0.0
472 1 457.17 2 229.085 0 0.0
473 1 230.096 1 230.096 0 0.0
474 1 481.166 1 481.166 0 0.0
475 1 252.078 1 252.078 0 0.0
476 1 459.184 1 459.184 0 0.0
477 1 253.093 1 253.093 0 0.0
478 1 275.075 1 275.075 0 0.0
479 1 217.072 1 217.072 0 0.0
480 1 163.039 1 163.039 0 0.0
481 1 110.037 0 110.037 0 0.0
482 1 120.066 1 120.066 0 0.0
483 1 102.054 1 102.054 0 0.0
484 1 143.034 0 143.034 0 0.0
485 1 180.99 0 180.99 0 0.0
486 1 154.027 0 154.027 0 0.0
487 1 219.048 0 219.048 0 0.0
488 1 258.11 1 258.11 0 0.0
489 1 537.195 1 537.195 0 0.0
490 1 280.092 1 280.092 0 0.0
491 1 515.213 1 515.213 0 0.0
492 1 375.129 1 375.129 0 0.0
493 1 357.117 1 357.117 0 0.0
494 1 771.232 1 771.232 0 0.0
495 1 397.111 1 397.111 0 0.0
496 1 749.25 1 749.25 0 0.0
497 1 413.084 1 413.084 0 0.0
498 1 457.112 1 457.112 0 0.0
499 1 479.094 1 479.094 0 0.0
500 1 123.055 1 123.055 0 0.0
501 1 245.103 1 245.103 0 0.0
502 1 127.039 0 127.039 0 0.0
503 1 136.043 1 136.043 0 0.0
504 1 102.034 0 102.034 0 0.0
505 1 181.026 0 181.026 0 0.0
506 1 347.095 1 347.095 0 0.0
507 1 185.042 0 185.042 0 0.0
508 1 127.039 0 127.039 0 0.0
509 1 325.113 1 325.113 0 0.0
510 1 175.108 0 175.108 0 0.0
511 1 157.097 0 157.097 0 0.0
512 1 197.09 1 197.09 0 0.0
513 1 203.053 0 203.053 0 0.0
514 1 246.137 0 246.137 0 0.0
515 1 247.144 1 247.144 0 0.0
516 1 515.263 1 515.263 0 0.0
517 1 269.126 1 269.126 0 0.0
518 1 493.281 1 493.281 0 0.0
519 1 285.1 1 285.1 0 0.0
520 1 531.237 1 531.237 0 0.0
521 1 505.176 1 505.176 0 0.0
522 1 487.165 1 487.165 0 0.0
523 1 527.158 1 527.158 0 0.0
524 1 165.069 1 165.069 0 0.0
525 1 187.051 0 187.051 0 0.0
526 1 167.07 1 167.07 0 0.0
527 1 149.059 1 149.059 0 0.0
528 1 180.033 1 180.033 0 0.0
529 1 162.021 0 162.021 0 0.0
530 1 202.014 0 202.014 0 0.0
531 1 183.086 0 183.086 0 0.0
532 1 165.075 1 165.075 0 0.0
533 1 387.147 1 387.147 0 0.0
534 1 205.068 1 205.068 0 0.0
535 1 147.065 0 147.065 0 0.0
536 1 198.003 1 198.003 0 0.0
537 1 209.128 1 209.128 0 0.0
538 1 231.11 0 231.11 0 0.0
539 1 417.25 1 417.25 0 0.0
540 1 259.092 1 259.092 0 0.0
541 1 539.16 1 539.16 0 0.0
542 1 281.074 1 281.074 0 0.0
543 1 517.178 1 517.178 0 0.0
544 1 297.048 1 297.048 0 0.0
545 1 269.101 1 269.101 0 0.0
546 1 595.2 1 595.2 0 0.0
547 1 309.094 1 309.094 0 0.0
548 1 573.218 1 573.218 0 0.0
549 1 325.068 1 325.068 0 0.0
550 1 121.064 1 121.064 0 0.0
551 1 149.06 1 149.06 0 0.0
552 1 193.099 1 193.099 0 0.0
553 1 175.108 1 175.108 0 0.0
554 1 371.19 0 371.19 0 0.0
555 1 197.09 0 197.09 0 0.0
556 1 177.102 1 177.102 0 0.0
557 1 199.084 0 199.084 0 0.0
558 1 353.197 1 353.197 0 0.0
559 1 183.051 0 183.051 0 0.0
560 1 365.095 0 365.095 0 0.0
561 1 433.113 1 433.113 0 0.0
562 1 449.108 1 449.108 0 0.0
563 1 465.103 1 465.103 0 0.0
564 1 951.18 1 951.18 0 0.0
565 1 487.085 1 487.085 0 0.0
566 1 267.136 1 267.136 0 0.0
567 1 159.026 0 159.026 0 0.0
568 1 152.047 1 152.047 0 0.0
569 1 153.055 0 153.055 0 0.0
570 1 180.052 1 180.052 0 0.0
571 1 202.034 0 202.034 0 0.0
572 1 347.149 1 347.149 0 0.0
573 1 329.138 1 329.138 0 0.0
574 1 311.128 1 311.128 0 0.0
575 1 581.186 1 581.186 0 0.0
576 1 603.168 1 603.168 0 0.0
577 1 619.142 1 619.142 0 0.0
578 1 609.181 1 609.181 0 0.0
579 1 631.163 1 631.163 0 0.0
580 1 139.052 0 139.052 0 0.0
581 1 160.133 0 160.133 0 0.0
582 1 167.056 1 167.056 0 0.0
583 1 355.087 1 355.087 0 0.0
584 1 189.038 0 189.038 0 0.0
585 1 333.105 1 333.105 0 0.0
586 1 291.086 1 291.086 0 0.0
587 1 273.075 1 273.075 0 0.0
588 1 603.147 1 603.147 0 0.0
589 1 298.115 1 298.115 0 0.0
590 1 423.092 1 423.092 0 0.0
591 1 445.074 1 445.074 0 0.0
592 1 138.055 1 138.055 0 0.0
593 1 297.085 1 297.085 0 0.0
594 1 160.037 0 160.037 0 0.0
595 1 102.034 0 102.034 0 0.0
596 1 275.103 1 275.103 0 0.0
597 1 243.099 1 243.099 0 0.0
598 1 115.038 0 115.038 0 0.0
599 1 155.034 0 155.034 0 0.0
600 1 143.106 0 143.106 0 0.0
601 1 151.037 1 151.037 0 0.0
602 1 210.075 0 210.075 0 0.0
603 1 211.083 1 211.083 0 0.0
604 1 245.077 1 245.077 0 0.0
605 1 227.066 0 227.066 0 0.0
606 1 511.128 1 511.128 0 0.0
607 1 267.059 1 267.059 0 0.0
608 1 209.056 1 209.056 0 0.0
609 1 283.033 0 283.033 0 0.0
610 1 373.112 1 373.112 0 0.0
611 1 413.105 1 413.105 0 0.0
612 1 429.079 1 429.079 0 0.0
613 1 667.229 1 667.229 0 0.0
614 1 649.218 1 649.218 0 0.0
615 1 689.211 1 689.211 0 0.0
616 1 255.157 1 255.157 0 0.0
617 1 122.027 0 122.027 0 0.0
618 1 124.076 1 124.076 0 0.0
619 1 168.102 1 168.102 0 0.0
620 1 150.091 1 150.091 0 0.0
621 1 188.176 1 188.176 0 0.0
622 1 411.075 1 411.075 0 0.0
623 1 217.032 1 217.032 0 0.0
624 1 196.074 1 196.074 0 0.0
625 1 201.984 0 201.984 0 0.0
626 1 254.088 1 254.088 0 0.0
627 1 529.151 1 529.151 0 0.0
628 1 276.07 0 276.07 0 0.0
629 1 218.067 0 218.067 0 0.0
630 1 507.169 1 507.169 0 0.0
631 1 259.104 0 259.104 0 0.0
632 1 539.182 1 539.182 0 0.0
633 1 281.086 1 281.086 0 0.0
634 1 517.2 1 517.2 0 0.0
635 1 823.411 1 823.411 0 0.0
636 1 845.393 1 845.393 0 0.0
637 1 183.065 1 183.065 0 0.0
638 1 165.054 1 165.054 0 0.0
639 1 387.105 1 387.105 0 0.0
640 1 205.047 0 205.047 0 0.0
641 1 190.111 0 190.111 0 0.0
642 1 191.118 1 191.118 0 0.0
643 1 403.21 1 403.21 0 0.0
644 1 381.229 1 381.229 0 0.0
645 1 341.087 1 341.087 0 0.0
646 1 703.148 1 703.148 0 0.0
647 1 363.069 1 363.069 0 0.0
648 1 681.166 1 681.166 0 0.0
649 1 419.134 1 419.134 0 0.0
650 1 401.123 1 401.123 0 0.0
651 1 859.242 1 859.242 0 0.0
652 1 441.116 1 441.116 0 0.0
653 1 457.09 1 457.09 0 0.0
654 1 465.103 1 465.103 0 0.0
655 1 487.085 1 487.085 0 0.0
656 1 187.039 1 187.039 0 0.0
657 1 395.053 1 395.053 0 0.0
658 1 373.071 1 373.071 0 0.0
659 1 411.027 1 411.027 0 0.0
660 1 173.096 0 173.096 0 0.0
661 1 268.037 0 268.037 0 0.0
662 1 269.044 1 269.044 0 0.0
663 1 559.064 1 559.064 0 0.0
664 1 291.026 1 291.026 0 0.0
665 1 303.159 1 303.159 0 0.0
666 1 285.148 1 285.148 0 0.0
667 1 627.293 1 627.293 0 0.0
668 1 325.141 1 325.141 0 0.0
669 1 267.138 1 267.138 0 0.0
670 1 605.311 1 605.311 0 0.0
671 1 336.123 1 336.123 0 0.0
672 1 301.109 1 301.109 0 0.0
673 1 433.113 1 433.113 0 0.0
674 1 887.201 1 887.201 0 0.0
675 1 455.095 1 455.095 0 0.0
676 1 865.219 1 865.219 0 0.0
677 1 539.097 1 539.097 0 0.0
678 1 959.521 1 959.521 0 0.0
679 1 981.503 1 981.503 0 0.0
680 1 189.079 0 189.079 0 0.0
681 1 190.086 1 190.086 0 0.0
682 1 194.081 1 194.081 0 0.0
683 1 176.07 1 176.07 0 0.0
684 1 409.137 0 409.137 0 0.0
685 1 216.063 1 216.063 0 0.0
686 1 387.155 1 387.155 0 0.0
687 1 232.037 1 232.037 0 0.0
688 1 198.053 0 198.053 0 0.0
689 1 199.06 0 199.06 0 0.0
690 1 163.039 1 163.039 0 0.0
691 1 208.097 0 208.097 0 0.0
692 1 190.086 1 190.086 0 0.0
693 1 230.079 1 230.079 0 0.0
694 1 415.186 1 415.186 0 0.0
695 1 246.053 1 246.053 0 0.0
696 1 224.068 0 224.068 0 0.0
697 1 225.076 1 225.076 0 0.0
698 1 207.065 1 207.065 0 0.0
699 1 471.126 1 471.126 0 0.0
700 1 449.144 1 449.144 0 0.0
701 1 274.084 1 274.084 0 0.0
702 1 275.091 1 275.091 0 0.0
703 1 302.043 0 302.043 0 0.0
704 1 303.05 1 303.05 0 0.0
705 1 332.092 1 332.092 0 0.0
706 1 665.191 1 665.191 0 0.0
707 1 373.128 1 373.128 0 0.0
708 1 355.117 1 355.117 0 0.0
709 1 767.231 1 767.231 0 0.0
710 1 395.11 1 395.11 0 0.0
711 1 337.107 1 337.107 0 0.0
712 1 411.084 1 411.084 0 0.0
713 1 783.205 1 783.205 0 0.0
714 1 436.137 0 436.137 0 0.0
715 1 437.144 1 437.144 0 0.0
716 1 459.126 1 459.126 0 0.0
717 1 475.1 1 475.1 0 0.0
718 1 446.121 0 446.121 0 0.0
719 1 447.129 1 447.129 0 0.0
720 1 429.117 1 429.117 0 0.0
721 1 915.232 1 915.232 0 0.0
722 1 469.111 1 469.111 0 0.0
723 1 893.25 1 893.25 0 0.0
724 1 485.084 1 485.084 0 0.0
725 1 931.206 1 931.206 0 0.0
726 1 268.074 0 268.074 0 0.0
727 1 269.081 1 269.081 0 0.0
728 1 559.136 1 559.136 0 0.0
729 1 291.063 1 291.063 0 0.0
730 1 307.037 1 307.037 0 0.0
731 1 291.086 1 291.086 0 0.0
732 1 255.065 1 255.065 0 0.0
733 1 413.329 0 413.329 0 0.0
734 1 414.337 1 414.337 0 0.0
735 1 396.326 1 396.326 0 0.0
736 1 446.121 1 446.121 0 0.0
737 1 447.129 1 447.129 0 0.0
738 1 915.232 1 915.232 0 0.0
739 1 469.111 1 469.111 0 0.0
740 1 485.084 1 485.084 0 0.0
741 1 515.228 1 515.228 0 0.0
742 1 497.216 1 497.216 0 0.0
743 1 537.209 1 537.209 0 0.0
744 1 553.183 1 553.183 0 0.0
745 1 559.327 1 559.327 0 0.0
746 1 581.308 1 581.308 0 0.0
747 1 597.282 1 597.282 0 0.0
748 1 245.063 1 245.063 0 0.0
749 1 259.079 1 259.079 0 0.0
750 1 270.118 1 270.118 0 0.0
751 1 286.092 1 286.092 0 0.0
752 1 300.071 1 300.071 0 0.0
753 1 302.123 1 302.123 0 0.0
754 1 310.092 1 310.092 0 0.0
755 1 310.092 1 310.092 0 0.0
756 1 316.103 1 316.103 0 0.0
757 1 321.097 0 321.097 0 0.0
758 1 328.103 1 328.103 0 0.0
759 1 330.118 1 330.118 0 0.0
760 1 330.118 1 330.118 0 0.0
761 1 332.134 1 332.134 0 0.0
762 1 337.053 1 337.053 0 0.0
763 1 339.071 1 339.071 0 0.0
764 1 339.155 1 339.155 0 0.0
765 1 344.17 1 344.17 0 0.0
766 1 348.083 1 348.083 0 0.0
767 1 348.093 1 348.093 0 0.0
768 1 348.129 1 348.129 0 0.0
769 1 348.129 1 348.129 0 0.0
770 1 353.087 1 353.087 0 0.0
771 1 353.134 1 353.134 0 0.0
772 1 353.134 1 353.134 0 0.0
773 1 353.134 1 353.134 0 0.0
774 1 354.118 1 354.118 0 0.0
775 1 357.082 1 357.082 0 0.0
776 1 359.097 1 359.097 0 0.0
777 1 364.139 1 364.139 0 0.0
778 1 369.129 1 369.129 0 0.0
779 1 369.129 1 369.129 0 0.0
780 1 371.097 1 371.097 0 0.0
781 1 374.108 1 374.108 0 0.0
782 1 374.108 1 374.108 0 0.0
783 1 376.124 1 376.124 0 0.0
784 1 377.101 1 377.101 0 0.0
785 1 388.124 1 388.124 0 0.0
786 1 390.135 1 390.135 0 0.0
787 1 390.139 1 390.139 0 0.0
788 1 394.15 1 394.15 0 0.0
789 1 395.145 1 395.145 0 0.0
790 1 400.196 1 400.196 0 0.0
791 1 402.139 1 402.139 0 0.0
792 1 405.082 1 405.082 0 0.0
793 1 405.118 1 405.118 0 0.0
794 1 405.118 1 405.118 0 0.0
795 1 405.118 1 405.118 0 0.0
796 1 405.118 1 405.118 0 0.0
797 1 406.126 1 406.126 0 0.0
798 1 416.155 1 416.155 0 0.0
799 1 419.134 1 419.134 0 0.0
800 1 422.181 1 422.181 0 0.0
801 1 431.097 1 431.097 0 0.0
802 1 431.097 1 431.097 0 0.0
803 1 431.097 1 431.097 0 0.0
804 1 432.202 1 432.202 0 0.0
805 1 436.196 1 436.196 0 0.0
806 1 447.092 1 447.092 0 0.0
807 1 447.092 1 447.092 0 0.0
808 1 447.092 1 447.092 0 0.0
809 1 447.092 1 447.092 0 0.0
810 1 447.092 1 447.092 0 0.0
811 1 447.201 1 447.201 0 0.0
812 1 448.209 1 448.209 0 0.0
813 1 449.108 1 449.108 0 0.0
814 1 449.108 1 449.108 0 0.0
815 1 449.217 1 449.217 0 0.0
816 1 450.139 1 450.139 0 0.0
817 1 454.15 1 454.15 0 0.0
818 1 461.108 1 461.108 0 0.0
819 1 462.113 0 462.113 0 0.0
820 1 463.087 1 463.087 0 0.0
821 1 463.087 1 463.087 0 0.0
822 1 463.087 1 463.087 0 0.0
823 1 465.212 1 465.212 0 0.0
824 1 465.212 1 465.212 0 0.0
825 1 471.222 1 471.222 0 0.0
826 1 472.217 1 472.217 0 0.0
827 1 472.218 1 472.218 0 0.0
828 1 475.233 1 475.233 0 0.0
829 1 475.269 1 475.269 0 0.0
830 1 477.103 1 477.103 0 0.0
831 1 477.103 1 477.103 0 0.0
832 1 479.082 1 479.082 0 0.0
833 1 479.082 1 479.082 0 0.0
834 1 479.118 1 479.118 0 0.0
835 1 479.118 1 479.118 0 0.0
836 1 479.118 1 479.118 0 0.0
837 1 480.223 1 480.223 0 0.0
838 1 486.972 1 486.972 0 0.0
839 1 495.077 1 495.077 0 0.0
840 1 501.248 1 501.248 0 0.0
841 1 507.259 1 507.259 0 0.0
842 1 511.054 1 511.054 0 0.0
843 1 512.227 1 512.227 0 0.0
844 1 512.285 1 512.285 0 0.0
845 1 512.285 1 512.285 0 0.0
846 1 512.322 1 512.322 0 0.0
847 1 514.338 1 514.338 0 0.0
848 1 527.049 1 527.049 0 0.0
849 1 527.049 1 527.049 0 0.0
850 1 539.249 1 539.249 0 0.0
851 1 545.165 1 545.165 0 0.0
852 1 553.337 1 553.337 0 0.0
853 1 553.337 1 553.337 0 0.0
854 1 569.332 1 569.332 0 0.0
855 1 569.332 1 569.332 0 0.0
856 1 569.332 1 569.332 0 0.0
857 1 577.373 1 577.373 0 0.0
858 1 585.327 1 585.327 0 0.0
859 1 585.327 1 585.327 0 0.0
860 1 586.358 1 586.358 0 0.0
861 1 598.213 1 598.213 0 0.0
862 1 602.353 1 602.353 0 0.0
863 1 620.128 1 620.128 0 0.0
864 1 626.353 1 626.353 0 0.0
865 1 626.354 1 626.354 0 0.0
866 1 626.354 1 626.354 0 0.0
867 1 647.379 1 647.379 0 0.0
868 1 647.379 1 647.379 0 0.0
869 1 661.395 1 661.395 0 0.0
870 1 827.829 1 827.829 0 0.0
871 1 953.726 1 953.726 0 0.0
nf_resume_cmd.sh 0000644 0000000 0000000 00000001173 14701257227 012727 0 ustar root root nextflow run /app/workflows_user/classical_networking_workflow/nf_workflow.nf -params-file /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/job_parameters.yaml -w /data/nf_data/server/nf_work/bf9e78402ce04ef39980605e94869fb6 -with-report /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/job_report.html -with-timeline /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/job_timeline.html -with-dag /data/nf_data/server/nf_tasks/bf9e78402ce04ef39980605e94869fb6/job_dag.html -resume -with-weblog http://localhost:4000/nf_weblog/bf9e78402ce04ef39980605e94869fb6 -c /app/launchserver/nextflow.config submission_parameters.yaml 0000644 0000000 0000000 00000002044 14701257227 015065 0 ustar root root create_time: 2024-10-08 09:32:22 PDT-0700
description: pos_GlcA_IROA_libs
fragment_tolerance: '0.005'
input_libraries: USERUPLOAD/nrb5391/myLibs/240820_posGlcA_standards_single_adduct_v2.mgf;USERUPLOAD/nrb5391/myLibs/240807_pos_phytomls_working.mgf
input_spectra: USERUPLOAD/nrb5391/myLibs/240820_posGlcA_standards_single_adduct_v2.mgf;USERUPLOAD/nrb5391/myLibs/240807_pos_gutmls_working.mgf;USERUPLOAD/nrb5391/myLibs/240807_pos_phytomls_working.mgf
library_analog_search: '0'
library_min_cosine: '0.7'
library_min_matched_peaks: '4'
library_topk: '1'
massql_filter: None
metadata_filename: ''
metadata_per_file_grouping: 'Yes'
min_cluster_size: '0'
min_peak_intensity: '0.0'
networking_max_shift: '1999'
networking_min_cosine: '0.25'
networking_min_matched_peaks: '3'
pm_tolerance: '0.002'
precursor_filter: 'no'
redu_metadata_integration: 'No'
task: bf9e78402ce04ef39980605e94869fb6
topology_maxcomponent: '25'
topology_topk: '5'
usi: ''
window_filter: 'no'
workflow_version: SERVER:2024.09.17;WORKFLOW:2024.09.20
workflowname: classical_networking_workflow
workflowdisplay.yaml 0000644 0000000 0000000 00000033155 14701257227 013716 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)"
- title: "Compound Name"
data: "Compound_Name"
- title: "Network Component"
data: "component"
columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) {
var filterdict = {
type: "select",
param: row["cluster index"],
column: "#ClusterIdx"
};
return `
View Spectrum
View Raw Spectra in Cluster
View Network Component
`;}},
{"targets": 8,"data": "component","render": function ( data, type, row, meta ) {
return `
${row["component"]}
View Component Alignment
`;}}]'
- name: Library Match Results
displayname: Library Match Results
viewname: librarymatches
displaytype: datatable #datatable
parameters:
filename: nf_output/library/merged_results_with_gnps.tsv
columns:
- title: "View"
data:
- title: "#Scan#"
data: "#Scan#"
- title: "Compound_Name"
data: "Compound_Name"
- title: "Ion"
data: Ion_Source
- title: "Precursor m/z"
data: SpecMZ
- title: "Cosine"
data: MQScore
- title: "Shared Peaks"
data: SharedPeaks
- title: "MassDiff"
data: MassDiff
- title: "Adduct"
data: Adduct
- title: "SpectrumID"
data: SpectrumID
- title: "Smiles"
data: Smiles
columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) {
return `
View Mirror
`;}},
{"targets": 10,"data": null,"render": function ( data, type, row, meta ) {
return `
`;}},]'
- name: Network Components List
displayname: Network Components List
viewname: networkcomponents
displaytype: datatable_serverbig
parameters:
filename: nf_output/networking/component_summary.tsv
columns:
- title: "View"
data:
- title: "Component Number"
data: "component_id"
- title: "Number of Nodes"
data: "number_of_nodes"
- title: "Number of Edges"
data: "number_of_edges"
columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) {
return `
View Network Component
View Component Alignment
`;}},]'
- name: Raw Spectra List
displayname: Raw Spectra List
viewname: rawspectra
displaytype: datatable_serverbig
parameters:
filename: nf_output/clustering/clusterinfo.tsv
columns:
- title: "View"
data:
- title: "Cluster"
data: "#ClusterIdx"
- title: "Filename"
data: "#Filename"
- title: "Scan"
data: "#Scan"
- title: "Parent Mass"
data: "#ParentMass"
- title: "Charge"
data: "#Charge"
- title: "RT"
data: "#RetTime"
- title: "PrecIntensity"
data: "#PrecIntensity"
columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) {
return `
View Original Spectrum
View Mirror
View LCMS Run
`;}}]'
- name: Network Pairs List
displayname: Network Pairs List
viewname: pairslist
displaytype: datatable_serverbig
parameters:
filename: nf_output/networking/pairs_with_components.tsv
columns:
- title: "View"
data:
- title: "CLUSTERID1"
data: CLUSTERID1
- title: "CLUSTERID2"
data: CLUSTERID2
- title: "DeltaMZ"
data: DeltaMZ
- title: "Cosine"
data: Cosine
- title: "MatchedPeaks"
data: MatchedPeaks
- title: "ComponentIndex"
data: ComponentIndex
columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) {
return `
View Mirror
`;}}]'
- name: section
displayname: Network Visualizations
viewname: section
displaytype: section
- name: Visualize Network in Browser
displayname: Visualize Full Network in Browser
viewname: visualizefullnetwork
displaytype: linkout
parameters:
baseurl: /dashboards/networkviewer
urlparam:
- usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network.graphml
- usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf
- name: Visualize Network w/ Singletons in Browser
displayname: Visualize Full Network w/ Singletons in Browser
viewname: visualizefullsingletonnetwork
displaytype: linkout
parameters:
baseurl: /dashboards/networkviewer
urlparam:
- usi:mzdata:GNPS2:TASK-[task]-nf_output/networking/network_singletons.graphml
- usi-mgf:mzdata:GNPS2:TASK-[task]-nf_output/clustering/specs_ms.mgf
- name: Export Network in Cytoscape
displayname: Export Network in Cytoscape
viewname: visualizecytoscape
displaytype: linkout
parameters:
baseurl: https://cytoscape.gnps2.org/process
urlparam:
- task:[task]
- name: Export Network in Cytoscape with Singletons
displayname: Export Network in Cytoscape with Singletons
viewname: visualizecytoscapesingleton
displaytype: linkout
parameters:
baseurl: https://cytoscape.gnps2.org/process
urlparam:
- task:[task]
- override_path:nf_output/networking/network_singletons.graphml
- name: section
displayname: Downstream Analysis
viewname: section
displaytype: section
- name: Downstream Analysis - Run Transitive Alignments
displayname: Downstream Analysis - Run Transitive Alignments
viewname: downstreamtransitive
displaytype: linkout
parameters:
baseurl: /workflowinput
urlparam:
- workflowname:Transitive_alignment_workflow
hashparam:
- input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml
- input_pairs:TASKLOCATION/[task]/nf_output/networking/merged_pairs.tsv
- input_spectra:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf
- description:Downstream from [task] Classical Molecular Networking
- name: Downstream Analysis - Overlay Custom Network
displayname: Downstream Analysis - Overlay Custom Network
viewname: downstreamoverlay
displaytype: linkout
parameters:
baseurl: /workflowinput
urlparam:
- workflowname:gnps2_network_overlay_workflow
hashparam:
- input_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml
- input_mgf:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf
- description:Downstream from [task] Classical Molecular Networking
# CMMC
- name: Downstream Analysis - CMMC Enrichment Analysis
displayname: Downstream Analysis - CMMC Enrichment Analysis
viewname: downstreamcmmc
displaytype: linkout
parameters:
baseurl: /workflowinput
urlparam:
- workflowname:downstreamcmmc
hashparam:
- gnps2_graphml:TASKLOCATION/[task]/nf_output/networking/network_singletons.graphml
- gnps2_mgf:TASKLOCATION/[task]/nf_output/clustering/specs_ms.mgf
- datasource:GNPS2
- description:Downstream from [task] Classical Molecular Networking
- name: Downstream Analysis - Feature Augment Network
displayname: Downstream Analysis - Feature Augment Network
viewname: downstreamfeatureaugment
displaytype: linkout
parameters:
baseurl: /workflowinput
urlparam:
- workflowname:feature_augmentation_workflow
hashparam:
- input_features:TASKLOCATION/[task]/nf_output/clustering/featuretable_reformatted_presence.csv
- input_spectra:TASKLOCATION/[task]/input_spectra
- description:Downstream from [task] Classical Molecular Networking
- name: ModiFinder - Localize Analog Modifications
displayname: ModiFinder - Localize Analog Modifications
viewname: high_throughput_modifinder
displaytype: linkout
parameters:
baseurl: /workflowinput
urlparam:
- workflowname:high_throughput_modifinder
hashparam:
- matches_path:TASKLOCATION/[task]/nf_output/modifinder_input.csv
- with_library_search:"0"
- name: section
displayname: Download Network Files
viewname: section
displaytype: section
- name: Download Network GraphML
displayname: Download Network GraphML
viewname: graphml
displaytype: download
parameters:
filename: nf_output/networking/network.graphml
- name: Download Network with Singletons GraphML
displayname: Download Network with Singletons GraphML
viewname: graphmlsingletons
displaytype: download
parameters:
filename: nf_output/networking/network_singletons.graphml
- name: Download Consensus MS/MS MGF
displayname: Download Consensus MS/MS MGF
viewname: specms
displaytype: download
parameters:
filename: nf_output/clustering/specs_ms.mgf
- name: Download Merged Metadata File
displayname: Download Merged Metadata File
viewname: metadatadownload
displaytype: download
parameters:
filename: nf_output/metadata/merged_metadata.tsv