flow_filelinking.yaml0000644000000000000000000000070114701257227013767 0ustar rootroot- 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/0000755000000000000000000000000014701257227012756 5ustar rootrootinput_libraries/240820_posGlcA_standards_single_adduct_v2.mgf0000777000000000000000000000000014701257227042651 2/data/nf_data/useruploads/nrb5391/myLibs/240820_posGlcA_standards_single_adduct_v2.mgfustar rootrootinput_libraries/240807_pos_phytomls_working.mgf0000777000000000000000000000000014701257227035705 2/data/nf_data/useruploads/nrb5391/myLibs/240807_pos_phytomls_working.mgfustar rootrootinput_spectra/0000755000000000000000000000000014701257227012443 5ustar rootrootinput_spectra/240807_pos_gutmls_working.mgf0000777000000000000000000000000014701257227034462 2/data/nf_data/useruploads/nrb5391/myLibs/240807_pos_gutmls_working.mgfustar rootrootinput_spectra/240807_pos_phytomls_working.mgf0000777000000000000000000000000014701257227035372 2/data/nf_data/useruploads/nrb5391/myLibs/240807_pos_phytomls_working.mgfustar rootrootinput_spectra/240820_posGlcA_standards_single_adduct_v2.mgf0000777000000000000000000000000014701257227042336 2/data/nf_data/useruploads/nrb5391/myLibs/240820_posGlcA_standards_single_adduct_v2.mgfustar rootrootjob_dag.html0000644000000000000000000002314314701261021012024 0ustar rootroot Nextflow Cytoscape.js with Dagre

Nextflow Cytoscape.js with Dagre

job_parameters.yaml0000644000000000000000000000226614701257227013452 0ustar rootrootOMETAFLOW_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.html0000644000000000000000001326674214701261020012625 0ustar rootroot [pensive_sammet] Nextflow Workflow 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

Job Duration

I/O

Tasks

This table shows information about each task in the workflow. Use the search box on the right to filter rows for specific values. Clicking headers will sort the table by that value and scrolling side to side will reveal more columns.

(tasks table omitted because the dataset is too big)
job_timeline.html0000644000000000000000000076721514701261021013116 0ustar rootroot

Processes execution timeline

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

metadata_filename/0000755000000000000000000000000014701257227013203 5ustar rootrootnextflow_stdout.log0000644000000000000000000020006514701261024013527 0ustar rootrootN 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.sh0000644000000000000000000000116314701257227011346 0ustar rootrootnextflow 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.confignf_output/0000755000000000000000000000000014701260723011601 5ustar rootrootnf_output/library/0000755000000000000000000000000014701260705013245 5ustar rootrootnf_output/library/merged_results_with_gnps.tsv0000644000000000000000000211630314701260705021117 0ustar rootrootSpectrumID #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 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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/0000755000000000000000000000000014701257431013746 5ustar rootrootnf_output/temp_pairs/0.params_aligns.tsv0000644000000000000000000036176414701257431017503 0ustar rootrootCLUSTERID1 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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 *..* 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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 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*..* :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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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/0000755000000000000000000000000014701257353013366 5ustar rootrootnf_output/metadata/merged_metadata.tsv0000644000000000000000000000037314701257353017232 0ustar rootrootfilename 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.csv0000644000000000000000000001715614701260723015667 0ustar rootrootUSI1,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.tsv0000644000000000000000000027661514701257356020264 0ustar rootrootspectrum_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/0000755000000000000000000000000014701261007013764 5ustar rootrootnf_output/networking/network_singletons.graphml0000644000000000000000000351767314701260747021336 0ustar rootroot 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 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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 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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 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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.tsv0000644000000000000000000223643414701260724022450 0ustar rootrootcluster 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 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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 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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 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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 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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 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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 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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+ 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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[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 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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 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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 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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 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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 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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 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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 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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 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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 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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.tsv0000644000000000000000000003440614701257454017540 0ustar rootrootCLUSTERID1 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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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/0000755000000000000000000000000014701261011016144 5ustar rootrootnf_output/networking/components/component_20.graphml0000644000000000000000000000742214701261011022030 0ustar rootroot 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.graphml0000644000000000000000000004001414701261011022026 0ustar rootroot 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.graphml0000644000000000000000000001474514701261011022044 0ustar rootroot 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.graphml0000644000000000000000000004222214701261011022037 0ustar rootroot 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.graphml0000644000000000000000000001050714701261011022107 0ustar rootroot 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.graphml0000644000000000000000000003122014701261011022034 0ustar rootroot 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.graphml0000644000000000000000000001125214701261011022111 0ustar rootroot 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.graphml0000644000000000000000000001447414701261011022044 0ustar rootroot 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.graphml0000644000000000000000000001051314701261011022114 0ustar rootroot 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.graphml0000644000000000000000000003340014701261011022026 0ustar rootroot 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.graphml0000644000000000000000000001032614701261011022041 0ustar rootroot 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.graphml0000644000000000000000000001060214701261011022037 0ustar rootroot 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.graphml0000644000000000000000000001310214701261011022031 0ustar rootroot 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.graphml0000644000000000000000000001073514701261011022041 0ustar rootroot 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.graphml0000644000000000000000000001032114701261011022102 0ustar rootroot 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.graphml0000644000000000000000000004471214701261011022036 0ustar rootroot 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.graphml0000644000000000000000000001044114701261011022116 0ustar rootroot 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.graphml0000644000000000000000000001676514701261011022051 0ustar rootroot 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.graphml0000644000000000000000000001310714701261011022114 0ustar rootroot 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.graphml0000644000000000000000000003342514701261011022045 0ustar rootroot 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.graphml0000644000000000000000000001121414701261011022105 0ustar rootroot 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.graphml0000644000000000000000000001671514701261011022047 0ustar rootroot 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.graphml0000644000000000000000000001067514701261011022042 0ustar rootroot 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.graphml0000644000000000000000000001063014701261011021752 0ustar rootroot 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.graphml0000644000000000000000000007652314701261011022041 0ustar rootroot 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.graphml0000644000000000000000000002576014701261011022042 0ustar rootroot 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.graphml0000644000000000000000000001374114701261011022044 0ustar rootroot 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.graphml0000644000000000000000000001073614701261011022046 0ustar rootroot 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.graphml0000644000000000000000000001126214701261011022035 0ustar rootroot 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.graphml0000644000000000000000000001275214701261011022041 0ustar rootroot 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.graphml0000644000000000000000000001054714701261011022114 0ustar rootroot 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.graphml0000644000000000000000000002333114701261011022031 0ustar rootroot 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.graphml0000644000000000000000000002321414701261011022026 0ustar rootroot 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.graphml0000644000000000000000000001072114701261011022035 0ustar rootroot 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.graphml0000644000000000000000000002070514701261011021751 0ustar rootroot 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.graphml0000644000000000000000000001462114701261011022031 0ustar rootroot 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.graphml0000644000000000000000000002270514701261011022037 0ustar rootroot 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.graphml0000644000000000000000000007500714701261011021762 0ustar rootroot 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.graphml0000644000000000000000000003117114701261011022037 0ustar rootroot 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.graphml0000644000000000000000000001473014701261011022035 0ustar rootroot 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.graphml0000644000000000000000000001534114701261011022042 0ustar rootroot 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.graphml0000644000000000000000000001474014701261011022116 0ustar rootroot 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.graphml0000644000000000000000000002217114701261011022107 0ustar rootroot 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.graphml0000644000000000000000000001437414701261011022042 0ustar rootroot 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.graphml0000644000000000000000000001661614701261011022127 0ustar rootroot 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.graphml0000644000000000000000000002203314701261011022111 0ustar rootroot 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.graphml0000644000000000000000000001067414701261010022116 0ustar rootroot 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.graphml0000644000000000000000000011343314701261007022043 0ustar rootroot 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.graphml0000644000000000000000000001573014701261007022050 0ustar rootroot 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.graphml0000644000000000000000000003415214701261007022053 0ustar rootroot 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.graphml0000644000000000000000000001050514701261007022046 0ustar rootroot 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.graphml0000644000000000000000000001564614701261010022123 0ustar rootroot 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.graphml0000644000000000000000000001077414701261007022052 0ustar rootroot 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.graphml0000644000000000000000000001047014701261007022044 0ustar rootroot 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.graphml0000644000000000000000000001371314701261010022120 0ustar rootroot 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.graphml0000644000000000000000000001041314701261007022034 0ustar rootroot 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.graphml0000644000000000000000000001757314701261010021763 0ustar rootroot 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.graphml0000644000000000000000000010203114701261010022017 0ustar rootroot 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.graphml0000644000000000000000000001412214701261010021742 0ustar rootroot 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.graphml0000644000000000000000000001736714701261010022050 0ustar rootroot 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.graphml0000644000000000000000000001504414701261010022035 0ustar rootroot 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.graphml0000644000000000000000000001313214701261007022033 0ustar rootroot 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.graphml0000644000000000000000000001107514701261010022121 0ustar rootroot 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.graphml0000644000000000000000000002066114701261010022032 0ustar rootroot 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.graphml0000644000000000000000000004112614701261010022035 0ustar rootroot 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.graphml0000644000000000000000000002065714701261010022044 0ustar rootroot 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.graphml0000644000000000000000000001341014701261010022025 0ustar rootroot 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.graphml0000644000000000000000000001057114701261007022124 0ustar rootroot 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.graphml0000644000000000000000000001046214701261010022032 0ustar rootroot 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.graphml0000644000000000000000000003231214701261007022120 0ustar rootroot 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.graphml0000644000000000000000000001066714701261010022050 0ustar rootroot 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.graphml0000644000000000000000000001057714701261010022045 0ustar rootroot 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.graphml0000644000000000000000000001052214701261010022037 0ustar rootroot 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.graphml0000644000000000000000000001061514701261011022123 0ustar rootroot 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.graphml0000644000000000000000000001037214701261010022027 0ustar rootroot 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.graphml0000644000000000000000000001330114701261010022026 0ustar rootroot 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.graphml0000644000000000000000000001070314701261011022116 0ustar rootroot 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.graphml0000644000000000000000000001040414701261011022110 0ustar rootroot 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.graphml0000644000000000000000000002271214701261010022037 0ustar rootroot 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.graphml0000644000000000000000000001125114701261011022107 0ustar rootroot 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.graphml0000644000000000000000000001117114701261010022037 0ustar rootroot 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.graphml0000644000000000000000000001051614701261010022044 0ustar rootroot 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.graphml0000644000000000000000000001070414701261010022030 0ustar rootroot 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.graphml0000644000000000000000000001043714701261011022120 0ustar rootroot 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.graphml0000644000000000000000000001334014701261010022032 0ustar rootroot 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.graphml0000644000000000000000000002035614701261010022043 0ustar rootroot 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.graphml0000644000000000000000000001002014701261010022023 0ustar rootroot 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.graphml0000644000000000000000000001153314701261011022033 0ustar rootroot 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.graphml0000644000000000000000000001076114701261010022040 0ustar rootroot 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.graphml0000644000000000000000000001067714701261010022126 0ustar rootroot 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.graphml0000644000000000000000000001051614701261010022112 0ustar rootroot 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.graphml0000644000000000000000000001647114701261010022045 0ustar rootroot 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.graphml0000644000000000000000000001033614701261010022034 0ustar rootroot 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.graphml0000644000000000000000000001125114701261010022112 0ustar rootroot 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.graphml0000644000000000000000000001305514701261010022106 0ustar rootroot 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.graphml0000644000000000000000000001514614701261010022050 0ustar rootroot 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.graphml0000644000000000000000000001260714701261010022046 0ustar rootroot 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.graphml0000644000000000000000000001305514701261011022036 0ustar rootroot 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.graphml0000644000000000000000000003415414701261010021756 0ustar rootroot 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.graphml0000644000000000000000000007314114701261011022030 0ustar rootroot 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.graphml0000644000000000000000000010002214701261011022021 0ustar rootroot 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.graphml0000644000000000000000000001061314701261010022115 0ustar rootroot 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.graphml0000644000000000000000000001630614701261011022041 0ustar rootroot 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.graphml0000644000000000000000000001075114701261011022033 0ustar rootroot 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.graphml0000644000000000000000000231373614701260747017062 0ustar rootroot 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 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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.tsv0000644000000000000000000016703014701257434022273 0ustar rootrootcluster 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 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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/0000755000000000000000000000000014701257414015256 5ustar rootrootnf_output/networking/params/0.params0000644000000000000000000000025414701257414016623 0ustar rootrootALIGNS_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.tsv0000644000000000000000000000000114701257416015267 0ustar rootroot nf_output/240820_posGlcA_standards_single_adduct_v2.mgf.tsv0000644000000000000000000005761314701257357022642 0ustar rootrootspectrum_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/0000755000000000000000000000000014701257431013762 5ustar rootrootnf_output/clustering/featuretable_reformatted_presence.csv0000644000000000000000000004530014701257431023424 0ustar rootrootrow 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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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 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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.tsv0000644000000000000000000006253614701257404017633 0ustar rootrootcluster 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.sh0000644000000000000000000000117314701257227012727 0ustar rootrootnextflow 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.configsubmission_parameters.yaml0000644000000000000000000000204414701257227015065 0ustar rootrootcreate_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.yaml0000644000000000000000000003315514701257227013716 0ustar rootrootname: classical_networking_workflow displayname: STUFF Views: - name: Files Summary displayname: Files Summary viewname: filesummary displaytype: datatable parameters: filename: nf_output/summaryresult.tsv columns: - title: "Visualize" data: - title: "Filename" data: "Filename" - title: "Vendor" data: "Vendor" - title: "Model" data: "Model" - title: "MS1s" data: "MS1s" - title: "MS2s" data: "MS2s" columnDefs: '[ {"targets": 0,"data": null,"render": function ( data, type, row, meta ) { return ` View LCMS Run `;}}]' - name: Cluster Summary displayname: Cluster Summary viewname: clustersummary displaytype: datatable_serverbig parameters: filename: nf_output/networking/clustersummary_with_network.tsv columns: - title: "View" data: - title: "Cluster" data: "cluster index" - title: "Parent mass" data: "parent mass" - title: "# spectra" data: "number of spectra" - title: "precursor charge" data: "precursor charge" - title: "RTMean (Min)" data: "RTMean" - title: "sum(precursor intensity)" data: "sum(precursor intensity)" - 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